data_SH1_00001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9252 _cell_length_b 19.9974 _cell_length_c 25.3947 _cell_angle_alpha 90.0 _cell_angle_beta 38.5918 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757690610 0.000025060 0.746177630 C2 C 0.798899720 -0.044244790 0.685305000 C3 C 1.002946780 -0.027095810 0.598886570 C4 C 1.071488270 -0.060587000 0.534146100 C5 C 0.940510440 -0.112472850 0.552418010 C6 C 0.734956780 -0.130009460 0.639240900 C7 C 0.670085800 -0.093226470 0.705150080 C8 C 0.959980840 0.044281100 0.685292470 C9 C 1.101589220 0.027108430 0.598878650 C10 C 1.292010210 0.060587970 0.534129570 C11 C 1.349913150 0.112483460 0.552390240 C12 C 1.208194770 0.130041600 0.639208800 C13 C 1.009429060 0.093271490 0.705126750 C14 C 0.546763480 0.039991730 0.807052970 C15 C 0.408469170 0.024478080 0.893470350 C16 C 0.211501850 0.054709140 0.958210540 C17 C 0.143517890 0.101587080 0.939936810 C18 C 0.281853640 0.117451660 0.853114390 C19 C 0.487787140 0.084238990 0.787206080 C20 C 0.725107570 -0.039945910 0.807060440 C21 C 0.517671780 -0.024472390 0.893475120 C22 C 0.455624250 -0.054724900 0.958223450 C23 C 0.596705930 -0.101585650 0.939962470 C24 C 0.805727360 -0.117406180 0.853144580 C25 C 0.863488630 -0.084170080 0.787226290 C26 C 0.941124940 -0.162870870 0.836154770 C27 C 0.886444180 -0.196444650 0.900901500 C28 C 0.542162250 -0.133681330 1.002993420 C29 C 0.214467810 0.162929110 0.836110360 C30 C 0.010125340 0.196471600 0.900847040 C31 C -0.054080340 0.133661970 1.002958050 C32 C 0.609337540 -0.180336440 0.656241930 C33 C 0.671188770 -0.217486410 0.591504000 C34 C 1.001910980 -0.147987350 0.489395500 C35 C 1.265818950 0.180379020 0.656199310 C36 C 1.462912860 0.217519810 0.591451750 C37 C 1.540588910 0.147992700 0.489359370 H1 H 1.224084570 -0.048663260 0.468697510 H2 H 0.517288370 -0.105620900 0.770278510 H3 H 1.401199140 0.048647250 0.468683790 H4 H 0.901721190 0.105678420 0.770253310 H5 H 0.104611780 0.043919930 1.023659270 H6 H 0.593096450 0.095443070 0.722075760 H7 H 0.300669560 -0.043968080 1.023669200 H8 H 1.018756360 -0.095342320 0.722100360 H9 H -0.167254660 0.124862500 1.069338550 H10 H 0.316202430 0.175092850 0.771713150 H11 H 1.097035890 -0.175000830 0.771761660 H12 H 0.389762100 -0.124913390 1.069371560 H13 H 0.636761110 -0.200832870 1.030550630 H14 H -0.258892630 0.200800660 1.030495090 H15 H 1.730939540 0.222321850 0.461802350 H16 H 1.655627810 0.138254770 0.422981670 H17 H 1.161500400 0.193838760 0.720592570 H18 H 0.921715260 -0.222306030 0.461854360 H19 H 1.152372560 -0.138262140 0.423015540 H20 H 0.456086410 -0.193782610 0.720637870 N1 N -0.113873590 0.177544040 0.983935060 N2 N 0.678040680 -0.177551300 0.983983770 N3 N 0.875469470 -0.196550890 0.508416120 N4 N 1.590962630 0.196564130 0.508369570 O1 O 0.992170310 -0.237214690 0.893503760 O2 O -0.065994000 0.237234960 0.893437590 O3 O 0.574225000 -0.262616820 0.598913600 O4 O 1.530242510 0.262655490 0.598848910 #END data_SH1_00002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.747 _cell_length_b 31.6726 _cell_length_c 9.014 _cell_angle_alpha 90.0 _cell_angle_beta 98.1973 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749964290 0.374862550 0.250012690 C2 C 0.792209860 0.405309190 0.376890260 C3 C 0.775828980 0.448528710 0.327709470 C4 C 0.807796740 0.480909190 0.423696260 C5 C 0.857347740 0.471773660 0.572441750 C6 C 0.874092870 0.428351870 0.622730370 C7 C 0.838968940 0.395386730 0.517299740 C8 C 0.707717990 0.405310650 0.123141810 C9 C 0.724085480 0.448529740 0.172334250 C10 C 0.692117770 0.480910880 0.076348060 C11 C 0.642580370 0.471775360 -0.072404170 C12 C 0.625846400 0.428353840 -0.122700630 C13 C 0.660970250 0.395388280 -0.017273020 C14 C 0.834522530 0.344413370 0.207946350 C15 C 0.801763090 0.301194820 0.224334580 C16 C 0.865749850 0.268813590 0.192534640 C17 C 0.964875110 0.277948620 0.143143160 C18 C 0.998366070 0.321369710 0.126378910 C19 C 0.928088590 0.354335420 0.161328110 C20 C 0.665406770 0.344416820 0.292113970 C21 C 0.698209340 0.301196840 0.275878640 C22 C 0.634249780 0.268816970 0.307770280 C23 C 0.535108190 0.277954050 0.357105130 C24 C 0.501567680 0.321375710 0.373703510 C25 C 0.571815830 0.354340430 0.338656330 C26 C 0.405400030 0.329876900 0.421580750 C27 C 0.334449560 0.297498130 0.456990410 C28 C 0.467282050 0.246433240 0.390956470 C29 C 1.094518930 0.329869850 0.078456630 C30 C 1.165506450 0.297490080 0.043167190 C31 C 1.032728310 0.246426930 0.109381200 C32 C 0.922170550 0.419851880 0.767015850 C33 C 0.957652110 0.452231280 0.873502960 C34 C 0.891264870 0.503295050 0.674239280 C35 C 0.577784200 0.419853640 -0.266994100 C36 C 0.542310730 0.452233830 -0.373481540 C37 C 0.608676690 0.503297080 -0.174207210 H1 H 0.796407820 0.513641350 0.389500070 H2 H 0.850795760 0.362814690 0.552838390 H3 H 0.703494420 0.513642950 0.110549610 H4 H 0.649152850 0.362815850 -0.052808440 H5 H 0.842977960 0.236081680 0.203939770 H6 H 0.951752050 0.386908050 0.149494410 H7 H 0.657057920 0.236084600 0.296487620 H8 H 0.548109300 0.386912880 0.350364870 H9 H 1.014151670 0.213228830 0.118683080 H10 H 1.120187850 0.362075750 0.065598000 H11 H 0.379688630 0.362082930 0.434310460 H12 H 0.485896460 0.213234760 0.381776400 H13 H 0.325306840 0.232657090 0.461720370 H14 H 1.174720200 0.232648790 0.038667900 H15 H 0.537726330 0.517075150 -0.387272940 H16 H 0.617967090 0.536495090 -0.146310300 H17 H 0.564956370 0.387647910 -0.305550790 H18 H 0.962247810 0.517073220 0.887289010 H19 H 0.881972470 0.536493130 0.646343620 H20 H 0.935005130 0.387646250 0.805571350 N1 N 1.125509650 0.255936960 0.063140470 N2 N 0.374488530 0.255944480 0.437154450 N3 N 0.937653020 0.493784890 0.813466700 N4 N 0.562298760 0.493786870 -0.313438990 O1 O 0.248223900 0.301201630 0.499932430 O2 O 1.251734170 0.301192100 0.000238720 O3 O 1.000755500 0.448527950 1.002882590 O4 O 0.499226060 0.448531850 -0.502859250 #END data_SH1_00003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 41.1459 _cell_length_b 15.8115 _cell_length_c 9.7885 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371864630 0.011959300 0.681395990 C2 C 0.349154940 0.072725620 0.757572860 C3 C 0.357734220 0.159385090 0.727707870 C4 C 0.340516590 0.224079110 0.785291270 C5 C 0.314077050 0.205519800 0.874896290 C6 C 0.305300880 0.118453210 0.905423630 C7 C 0.324200770 0.052604500 0.842145760 C8 C 0.394326060 0.073171940 0.604853910 C9 C 0.385392590 0.159658620 0.634185920 C10 C 0.402347670 0.224689380 0.576213840 C11 C 0.428864150 0.206649790 0.486733800 C12 C 0.437995100 0.119759550 0.456739930 C13 C 0.419363020 0.053541690 0.520412970 C14 C 0.390150160 -0.048675950 0.776518660 C15 C 0.383269470 -0.135386400 0.740014450 C16 C 0.397137360 -0.199978930 0.812057940 C17 C 0.418408080 -0.181260720 0.923283120 C18 C 0.425447670 -0.094141400 0.960605100 C19 C 0.410222000 -0.028404770 0.881498900 C20 C 0.353818450 -0.049384860 0.586646610 C21 C 0.361021350 -0.135820710 0.623752320 C22 C 0.347399190 -0.200952100 0.552148770 C23 C 0.326064780 -0.183069150 0.440782860 C24 C 0.318703440 -0.096232420 0.402846640 C25 C 0.333679750 -0.029902800 0.481502030 C26 C 0.298005700 -0.079610650 0.294827880 C27 C 0.282873370 -0.144769540 0.215382970 C28 C 0.311600910 -0.246496170 0.364839930 C29 C 0.446084560 -0.076707480 1.068494920 C30 C 0.461457570 -0.141267450 1.148397350 C31 C 0.433111210 -0.244115010 0.999655070 C32 C 0.279654000 0.101174750 0.992354910 C33 C 0.260569060 0.165848330 1.056279290 C34 C 0.295830090 0.268482850 0.935999840 C35 C 0.463714260 0.102984770 0.369928050 C36 C 0.482537750 0.168031960 0.305624680 C37 C 0.446858300 0.269969190 0.425267100 H1 H 0.346471130 0.289705040 0.764510740 H2 H 0.318005610 -0.012703030 0.863722200 H3 H 0.396125370 0.290195550 0.596587430 H4 H 0.425822490 -0.011642410 0.499239760 H5 H 0.392362470 -0.265641200 0.786701710 H6 H 0.415185820 0.036942150 0.907860040 H7 H 0.352417040 -0.266422330 0.577966230 H8 H 0.328474070 0.035243360 0.454672740 H9 H 0.429242780 -0.310693300 0.979008790 H10 H 0.451486450 -0.012086610 1.097104610 H11 H 0.292365810 -0.015207040 0.265754410 H12 H 0.315716410 -0.312917910 0.385954750 H13 H 0.281133480 -0.274692580 0.205542570 H14 H 0.463681260 -0.271113030 1.159148120 H15 H 0.484730920 0.297940470 0.296944520 H16 H 0.441757850 0.336419780 0.441859340 H17 H 0.470709600 0.038540490 0.346928910 H18 H 0.257852740 0.295709940 1.064193600 H19 H 0.300661000 0.335031060 0.919006770 H20 H 0.272920660 0.036595930 1.015748770 N1 N 0.453018920 -0.224672480 1.103754180 N2 N 0.291623940 -0.227836910 0.260603380 N3 N 0.271087130 0.249189740 1.019886470 N4 N 0.471680370 0.251162400 0.341506260 O1 O 0.264328190 -0.137716080 0.118557740 O2 O 0.479970070 -0.133486850 1.245183260 O3 O 0.237555010 0.158204180 1.134197200 O4 O 0.505583410 0.160842490 0.227774440 #END data_SH1_00004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.7895 _cell_length_b 41.3663 _cell_length_c 9.8643 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749961510 0.121524330 0.999947330 C2 C 0.688875980 0.101130360 1.085385220 C3 C 0.602185860 0.109028950 1.052196520 C4 C 0.537224150 0.093600350 1.116830800 C5 C 0.555535070 0.069699510 1.217074920 C6 C 0.642630800 0.061622290 1.251004840 C7 C 0.708766230 0.078567050 1.179995670 C8 C 0.688897220 0.141910320 0.914439050 C9 C 0.602198630 0.133998290 0.947514160 C10 C 0.537253870 0.149419880 0.882804050 C11 C 0.555593170 0.173325920 0.782595160 C12 C 0.642697940 0.181415560 0.748777810 C13 C 0.708814080 0.164478410 0.819863460 C14 C 0.811013080 0.141906540 1.085492290 C15 C 0.897716360 0.133997140 1.052441470 C16 C 0.962650030 0.149415040 1.117195220 C17 C 0.944294320 0.173319940 1.217401900 C18 C 0.857184520 0.181408120 1.251188740 C19 C 0.791080430 0.164470000 1.180078520 C20 C 0.811060080 0.101141470 0.914484820 C21 C 0.897745330 0.109034420 0.947731160 C22 C 0.962717070 0.093608230 0.883111360 C23 C 0.944420470 0.069710820 0.782847990 C24 C 0.857330900 0.061640840 0.748854030 C25 C 0.791183970 0.078588150 0.819824610 C26 C 0.840308850 0.038455710 0.651605090 C27 C 0.905280630 0.021336370 0.579927400 C28 C 1.007670200 0.053345200 0.714327580 C29 C 0.840103270 0.204598710 1.348387580 C30 C 0.905031800 0.221705200 1.420218890 C31 C 1.007502600 0.189677540 1.286053440 C32 C 0.659667330 0.038439780 1.348257150 C33 C 0.594706760 0.021326090 1.419985510 C34 C 0.492296070 0.053339170 1.285641630 C35 C 0.659762400 0.204603670 0.651561050 C36 C 0.594820570 0.221711640 0.579765900 C37 C 0.492372910 0.189682540 0.713968390 H1 H 0.471569400 0.099092190 1.093752150 H2 H 0.774099630 0.072858180 1.203968030 H3 H 0.471592810 0.143918250 0.905793230 H4 H 0.774155050 0.170194860 0.795979390 H5 H 1.028314800 0.143914560 1.094227780 H6 H 0.725734880 0.170182260 1.203952070 H7 H 1.028368210 0.099095360 0.906232950 H8 H 0.725853890 0.072888870 0.795788630 H9 H 1.074101160 0.185191530 1.267324290 H10 H 0.775492730 0.210799970 1.374281710 H11 H 0.775714420 0.032268380 0.625549010 H12 H 1.074257710 0.057818310 0.733213520 H13 H 1.035349310 0.019102300 0.570810480 H14 H 1.035095130 0.223915210 1.429636780 H15 H 0.464755570 0.223922250 0.570407730 H16 H 0.425777780 0.185195890 0.732724750 H17 H 0.724368120 0.210805010 0.625636090 H18 H 0.464637850 0.019104360 1.429202920 H19 H 0.425706110 0.057818230 1.266805360 H20 H 0.724265470 0.032246470 1.374265200 N1 N 0.988396690 0.212054570 1.379842880 N2 N 0.988621020 0.030973300 0.620489350 N3 N 0.511359370 0.030968920 1.379481420 N4 N 0.511462890 0.212057140 0.620161450 O1 O 0.897879210 0.000545610 0.492741010 O2 O 0.897578350 0.242492660 1.507402850 O3 O 0.602122960 0.000537060 1.507177610 O4 O 0.602258790 0.242503650 0.492604670 #END data_SH1_00005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.3488 _cell_length_b 28.3488 _cell_length_c 31.6225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.570244350 -0.053434310 0.125038940 C2 C 0.569157810 -0.094721950 0.093712100 C3 C 0.567796530 -0.077323590 0.050784060 C4 C 0.566668080 -0.108323320 0.017729300 C5 C 0.566838120 -0.157865880 0.025873570 C6 C 0.568207080 -0.175635970 0.068996580 C7 C 0.569366860 -0.141518840 0.102699900 C8 C 0.569356830 -0.010606200 0.095416010 C9 C 0.567921580 -0.025816790 0.051827210 C10 C 0.566949340 0.006822980 0.020061900 C11 C 0.567365210 0.055902790 0.030205340 C12 C 0.568807430 0.071474070 0.074004200 C13 C 0.569785900 0.035687990 0.106291100 C14 C 0.529183630 -0.054137760 0.156612160 C15 C 0.546888760 -0.055284480 0.199444020 C16 C 0.516124920 -0.056062580 0.232683960 C17 C 0.466525350 -0.055729540 0.224826900 C18 C 0.448448170 -0.054573670 0.181801920 C19 C 0.482324040 -0.053791430 0.147895210 C20 C 0.613285000 -0.054283180 0.154415250 C21 C 0.598386970 -0.055375280 0.198098830 C22 C 0.631252890 -0.056267300 0.229677790 C23 C 0.680258730 -0.056119140 0.219246660 C24 C 0.695516590 -0.055021370 0.175351680 C25 C 0.659500730 -0.054101790 0.143269140 C26 C 0.743067280 -0.054893160 0.165595350 C27 C 0.779415220 -0.055802190 0.197082180 C28 C 0.715024620 -0.057002790 0.249915280 C29 C 0.400345940 -0.054256400 0.174541860 C30 C 0.366099810 -0.055026930 0.207871200 C31 C 0.433805500 -0.056471800 0.257257030 C32 C 0.568354990 -0.223685630 0.076534810 C33 C 0.567210880 -0.258168620 0.043410710 C34 C 0.565726770 -0.190815640 -0.006360240 C35 C 0.569203230 0.119093260 0.083481700 C36 C 0.568243160 0.155215380 0.051787840 C37 C 0.566425060 0.090448910 -0.000660670 H1 H 0.565634170 -0.096158200 -0.014802580 H2 H 0.570398400 -0.154123640 0.135062410 H3 H 0.565865720 -0.003683940 -0.012929660 H4 H 0.570863970 0.046640660 0.139131870 H5 H 0.528521310 -0.056931580 0.265149380 H6 H 0.469491580 -0.052930010 0.115600630 H7 H 0.620981870 -0.057096260 0.262734870 H8 H 0.670220710 -0.053271600 0.110360680 H9 H 0.444128560 -0.057344640 0.290243610 H10 H 0.386524250 -0.053394900 0.142640640 H11 H 0.754799470 -0.054080640 0.133027420 H12 H 0.706856440 -0.057851550 0.283384380 H13 H 0.786090630 -0.057503430 0.261861450 H14 H 0.363633340 -0.056685790 0.272889690 H15 H 0.566147330 0.161428250 -0.013019240 H16 H 0.565325690 0.082041890 -0.034076120 H17 H 0.570273640 0.131057370 0.115975720 H18 H 0.565094450 -0.261097100 -0.021582360 H19 H 0.564673410 -0.180727100 -0.039400840 H20 H 0.569370900 -0.237281670 0.108510340 N1 N 0.387347680 -0.056132870 0.248942410 N2 N 0.760864600 -0.056846100 0.239191760 N3 N 0.565913690 -0.237213430 0.002223030 N4 N 0.566850130 0.136364770 0.009793730 O1 O 0.822179190 -0.055790590 0.192256710 O2 O 0.323096650 -0.054855100 0.205284350 O3 O 0.567219590 -0.301154070 0.046248020 O4 O 0.568466940 0.198010080 0.056362630 #END data_SH1_00006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.0771 _cell_length_b 17.267 _cell_length_c 20.2555 _cell_angle_alpha 136.8764 _cell_angle_beta 64.7287 _cell_angle_gamma 86.4568 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.532468530 0.437480130 0.205297520 C2 C 0.693827300 0.347659400 0.171952980 C3 C 0.618001190 0.298685340 0.203632220 C4 C 0.737817160 0.216507250 0.181600220 C5 C 0.937804120 0.179493750 0.127247510 C6 C 1.015152720 0.228392160 0.095113040 C7 C 0.882922010 0.314684520 0.120188900 C8 C 0.356421120 0.434566270 0.259398810 C9 C 0.411401610 0.351893140 0.257169850 C10 C 0.275955220 0.335452840 0.301281820 C11 C 0.080367300 0.400306000 0.349422750 C12 C 0.023967510 0.483666550 0.351964270 C13 C 0.172107490 0.497774410 0.304411440 C14 C 0.471329520 0.588228570 0.305144760 C15 C 0.508419460 0.613543230 0.247644040 C16 C 0.464453270 0.741818830 0.319994210 C17 C 0.381853960 0.850321510 0.452379210 C18 C 0.344106010 0.825609250 0.510910680 C19 C 0.393053410 0.688665430 0.430546120 C20 C 0.608353330 0.379439640 0.084665660 C21 C 0.592330990 0.485692800 0.112635090 C22 C 0.652050640 0.456000000 0.018169940 C23 C 0.730164100 0.319694510 -0.107963290 C24 C 0.746729890 0.212225940 -0.136823220 C25 C 0.681738430 0.248808420 -0.033942850 C26 C 0.822618060 0.080545720 -0.259311070 C27 C 0.888054900 0.042195540 -0.362915940 C28 C 0.792857750 0.283897160 -0.207200110 C29 C 0.264054390 0.931415680 0.639210820 C30 C 0.214408290 1.068335340 0.720692080 C31 C 0.334495770 0.982085980 0.530088430 C32 C 1.209054380 0.191949180 0.042525420 C33 C 1.342830500 0.106192290 0.016891470 C34 C 1.065552040 0.096646970 0.102934300 C35 C -0.165843840 0.546016500 0.398776090 C36 C -0.315252180 0.533166020 0.446497780 C37 C -0.062606330 0.387167520 0.395247150 H1 H 0.684446840 0.178373200 0.204542310 H2 H 0.938039890 0.352106610 0.096829960 H3 H 0.313533650 0.273884290 0.300644120 H4 H 0.132716490 0.559559810 0.305566510 H5 H 0.490902780 0.763502850 0.279098160 H6 H 0.365940760 0.668314850 0.472540090 H7 H 0.641565390 0.533957920 0.036699480 H8 H 0.692961050 0.169998640 -0.053683970 H9 H 0.357637640 1.009669080 0.494513100 H10 H 0.235368520 0.914116790 0.683712260 H11 H 0.835585610 -0.000196320 -0.281806520 H12 H 0.785904070 0.357377540 -0.194307260 H13 H 0.911359670 0.129531110 -0.397062960 H14 H 0.222711830 1.178393820 0.710539100 H15 H -0.349241860 0.439157310 0.473365540 H16 H -0.033525250 0.327060670 0.396953650 H17 H -0.209340110 0.608274270 0.401093090 H18 H 1.345510330 0.002735010 0.034253450 H19 H 1.020447190 0.055644190 0.123862610 H20 H 1.268094870 0.227782980 0.018254870 N1 N 0.256937030 1.082189920 0.654334950 N2 N 0.865768300 0.154844440 -0.324944660 N3 N 1.252972570 0.063469760 0.051740160 N4 N -0.245443300 0.449320830 0.439969170 O1 O 0.957063270 -0.069913100 -0.474086510 O2 O 0.143630800 1.169160080 0.834380500 O3 O 1.515755720 0.067540180 -0.028934690 O4 O -0.486389750 0.583110660 0.489816000 #END data_SH1_00007 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.262 _cell_length_b 33.8037 _cell_length_c 13.2103 _cell_angle_alpha 90.0 _cell_angle_beta 20.1236 _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 0.342861540 0.633554020 0.534760750 C2 C 0.416007650 0.661224910 0.512938150 C3 C 0.372823070 0.701878260 0.550208450 C4 C 0.425656360 0.731540310 0.538569580 C5 C 0.523529240 0.722118630 0.489456740 C6 C 0.567470320 0.681269620 0.451763600 C7 C 0.508718520 0.651117900 0.465939140 C8 C 0.253310690 0.662747010 0.588459640 C9 C 0.273187050 0.702810210 0.596472340 C10 C 0.202908460 0.733623060 0.642005470 C11 C 0.109981580 0.725983550 0.681514240 C12 C 0.089453900 0.685737970 0.673721060 C13 C 0.165965760 0.654323110 0.625037980 C14 C 0.501221440 0.607907210 0.259915700 C15 C 0.454693630 0.566468380 0.337659130 C16 C 0.577044780 0.538338930 0.124810860 C17 C 0.750606140 0.550137380 -0.173968400 C18 C 0.798377910 0.591789630 -0.253853180 C19 C 0.664699170 0.620257270 -0.021425220 C20 C 0.200908190 0.602336210 0.777755140 C21 C 0.270804720 0.563056940 0.654748750 C22 C 0.165951600 0.530711320 0.833685200 C23 C -0.012563660 0.535975900 1.142037390 C24 C -0.083825090 0.575419240 1.267406300 C25 C 0.032036510 0.608518650 1.069504120 C26 C -0.256887060 0.580187730 1.566333340 C27 C -0.374153100 0.547612150 1.766700690 C28 C -0.124512860 0.504304540 1.333284900 C29 C 0.966831560 0.602897410 -0.543869450 C30 C 1.101613890 0.575000150 -0.778156760 C31 C 0.879590090 0.522938570 -0.398229360 C32 C 0.662333480 0.672468430 0.404278390 C33 C 0.721930980 0.702067010 0.389465740 C34 C 0.580345810 0.750944000 0.475598750 C35 C -0.000802290 0.678664760 0.712261350 C36 C -0.077830080 0.709539430 0.760944420 C37 C 0.036206510 0.756028750 0.728326310 H1 H 0.394908980 0.762310740 0.565884650 H2 H 0.540267160 0.620488740 0.438333380 H3 H 0.215999400 0.763983240 0.648989180 H4 H 0.151982660 0.624120080 0.618525510 H5 H 0.545427250 0.507021970 0.177452780 H6 H 0.697943470 0.651454640 -0.076871110 H7 H 0.215274150 0.500896360 0.746757610 H8 H -0.018839230 0.638154980 1.159085770 H9 H 0.855547310 0.491324790 -0.358686870 H10 H 1.003734770 0.633818820 -0.605664680 H11 H -0.311223280 0.609415470 1.661876630 H12 H -0.082511210 0.473915850 1.258964220 H13 H -0.372914100 0.486759100 1.760871730 H14 H 1.135445990 0.514753270 -0.840251720 H15 H -0.104125600 0.770171610 0.798963260 H16 H 0.045152990 0.786862160 0.737394370 H17 H -0.016829230 0.648822140 0.706852090 H18 H 0.713312710 0.762534440 0.419284180 H19 H 0.553510110 0.782111720 0.501286390 H20 H 0.695723530 0.642163420 0.375957670 N1 N 1.041784750 0.534878210 -0.677391160 N2 N -0.291855170 0.510127420 1.622408860 N3 N 0.672228420 0.741229670 0.429104940 N4 N -0.050534240 0.747982030 0.764834690 O1 O -0.528267310 0.548228010 2.032682020 O2 O 1.253737490 0.581299480 -1.040259580 O3 O 0.805924970 0.697834030 0.348957610 O4 O -0.159795530 0.706857730 0.797526530 #END data_SH1_00008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2611 _cell_length_b 27.883 _cell_length_c 14.5486 _cell_angle_alpha 90.0 _cell_angle_beta 118.7999 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290805480 0.886047770 0.681999770 C2 C 0.469060130 0.857043760 0.743253870 C3 C 0.426148830 0.807782790 0.753727290 C4 C 0.565456830 0.775563380 0.805888650 C5 C 0.753111200 0.790859170 0.849840070 C6 C 0.797353550 0.840381110 0.839605920 C7 C 0.645571350 0.872908950 0.783919950 C8 C 0.141540800 0.848090200 0.658620420 C9 C 0.225598120 0.802299360 0.701897510 C10 C 0.117114240 0.763305130 0.690016620 C11 C -0.079236090 0.768102240 0.634713870 C12 C -0.164814130 0.814076870 0.590943720 C13 C -0.044415160 0.854048220 0.605622000 C14 C 0.277259170 0.929275590 0.743131290 C15 C 0.256423110 0.973024210 0.685230910 C16 C 0.241762900 1.016005690 0.725681590 C17 C 0.247133320 1.017384640 0.825226330 C18 C 0.268060610 0.973497650 0.883945190 C19 C 0.282950420 0.929148410 0.837901520 C20 C 0.275407700 0.909781640 0.582994090 C21 C 0.255296170 0.961087670 0.587175000 C22 C 0.239249680 0.989322120 0.506471620 C23 C 0.242504230 0.967848960 0.418275270 C24 C 0.262699050 0.916236110 0.413520980 C25 C 0.279064340 0.888083350 0.500542540 C26 C 0.265708350 0.895804850 0.327745580 C27 C 0.249628540 0.923232300 0.240423650 C28 C 0.226863280 0.994693030 0.334445430 C29 C 0.273085100 0.975232200 0.980280260 C30 C 0.258496460 1.019018920 1.027360930 C31 C 0.232882910 1.059866640 0.869872250 C32 C 0.979560340 0.854822060 0.882476260 C33 C 1.132430670 0.822976270 0.938155890 C34 C 0.899518550 0.759791110 0.903419080 C35 C -0.355112340 0.818331590 0.537514260 C36 C -0.477156020 0.778966890 0.522121530 C37 C -0.195636480 0.729847950 0.620359160 H1 H 0.536896460 0.738363540 0.814839400 H2 H 0.675935600 0.909979030 0.775507890 H3 H 0.176831500 0.728517350 0.721771690 H4 H -0.105776200 0.888613810 0.573524550 H5 H 0.226013740 1.049373990 0.683760920 H6 H 0.298650260 0.896057980 0.880567590 H7 H 0.223996510 1.027943910 0.507711320 H8 H 0.294208090 0.849533920 0.498352320 H9 H 0.216940950 1.094231110 0.831633960 H10 H 0.288602750 0.942776230 1.024616840 H11 H 0.280681550 0.857427230 0.323429370 H12 H 0.211359310 1.033344040 0.331424330 H13 H 0.218865530 0.993479120 0.191439180 H14 H 0.227831370 1.091381770 0.995756990 H15 H -0.464091210 0.707179980 0.557859040 H16 H -0.143827730 0.694326860 0.650313660 H17 H -0.420200960 0.852386850 0.504632980 H18 H 1.181089330 0.752161260 0.983089470 H19 H 0.879311420 0.722301030 0.914759740 H20 H 1.013994720 0.891596030 0.875301400 N1 N 0.238355040 1.060102140 0.963642920 N2 N 0.230390330 0.973539950 0.252493290 N3 N 1.074712990 0.775163810 0.943968980 N4 N -0.379882810 0.735391750 0.567988650 O1 O 0.250477500 0.909222470 0.161078660 O2 O 0.261188280 1.024885630 1.111314180 O3 O 1.297674890 0.831615530 0.979027490 O4 O -0.645912200 0.778472830 0.476661880 #END data_SH1_00009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.6288 _cell_length_b 13.0151 _cell_length_c 18.988 _cell_angle_alpha 134.0613 _cell_angle_beta 93.2459 _cell_angle_gamma 72.5693 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.044360280 0.046240470 0.294264510 C2 C 0.205701010 -0.028866520 0.304582490 C3 C 0.218494980 -0.179267630 0.257307530 C4 C 0.353348590 -0.266577540 0.257769800 C5 C 0.481111270 -0.208353950 0.305143470 C6 C 0.469086630 -0.057084360 0.352872530 C7 C 0.324530030 0.030322290 0.350309280 C8 C -0.033600010 -0.077326270 0.236056130 C9 C 0.071968780 -0.208945680 0.215340660 C10 C 0.025783250 -0.332924820 0.163947820 C11 C -0.127006420 -0.331529040 0.130955520 C12 C -0.233893910 -0.199459260 0.151533060 C13 C -0.179608560 -0.071762590 0.205946330 C14 C -0.068666860 0.200749660 0.395551720 C15 C -0.100105720 0.320378330 0.399574110 C16 C -0.198388790 0.467769180 0.483564120 C17 C -0.269591530 0.502637730 0.567047050 C18 C -0.238505220 0.382825770 0.563534810 C19 C -0.134093980 0.229423430 0.473330760 C20 C 0.074050470 0.090404600 0.240866620 C21 C -0.012710050 0.252811510 0.304856500 C22 C -0.003006190 0.316723400 0.271818440 C23 C 0.093159330 0.222231710 0.173952730 C24 C 0.180814300 0.058685450 0.109129410 C25 C 0.166577340 -0.003031230 0.147460170 C26 C 0.273623190 -0.031791920 0.014483220 C27 C 0.289268670 0.027554530 -0.024951100 C28 C 0.107339410 0.280817390 0.136701440 C29 C -0.308079510 0.417826660 0.644798610 C30 C -0.412273900 0.569780300 0.735190900 C31 C -0.370000200 0.649747670 0.653898650 C32 C 0.593509530 -0.001778320 0.398552560 C33 C 0.738258620 -0.087068440 0.401867020 C34 C 0.620263930 -0.291742090 0.307863660 C35 C -0.381605780 -0.199290900 0.119236700 C36 C -0.437693110 -0.325278060 0.065000530 C37 C -0.179854600 -0.453814430 0.078668500 H1 H 0.365914690 -0.379899930 0.222791260 H2 H 0.313452140 0.143372730 0.385516240 H3 H 0.102856140 -0.433191740 0.147432030 H4 H -0.257721920 0.027730980 0.221979400 H5 H -0.223911290 0.559700840 0.488475000 H6 H -0.109526040 0.138592770 0.469360170 H7 H -0.066996230 0.438393720 0.318419730 H8 H 0.231084270 -0.124765480 0.100163550 H9 H -0.399717290 0.745937680 0.663013810 H10 H -0.285734220 0.329501520 0.642951530 H11 H 0.339344850 -0.153639230 -0.034359670 H12 H 0.046266310 0.401272110 0.179833040 H13 H 0.208396470 0.233133800 0.017674200 H14 H -0.508735060 0.787338510 0.794608960 H15 H -0.361925300 -0.539455670 0.010289890 H16 H -0.108093690 -0.556797100 0.060095430 H17 H -0.462064930 -0.101573440 0.134161530 H18 H 0.840035610 -0.295983660 0.354600960 H19 H 0.639410260 -0.405382350 0.274218910 H20 H 0.585777380 0.110654850 0.434288960 N1 N -0.435342930 0.679254040 0.731284360 N2 N 0.198683860 0.189246040 0.044347090 N3 N 0.738535400 -0.234109630 0.352967370 N4 N -0.324175440 -0.449385010 0.048532340 O1 O 0.367132530 -0.040783990 -0.106731120 O2 O -0.479985050 0.613958840 0.811148430 O3 O 0.855195120 -0.050265360 0.439739510 O4 O -0.564772450 -0.337908900 0.032968590 #END data_SH1_00010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.0677 _cell_length_b 28.2955 _cell_length_c 15.9317 _cell_angle_alpha 90.0 _cell_angle_beta 54.0803 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255375270 0.388617920 0.346310010 C2 C 0.161519680 0.411929910 0.442791830 C3 C 0.173709490 0.462676890 0.437044210 C4 C 0.098596680 0.490468200 0.515418370 C5 C 0.008277460 0.469087290 0.602754780 C6 C -0.004526690 0.418035520 0.609072290 C7 C 0.076831090 0.390336830 0.524475950 C8 C 0.322453880 0.431470180 0.284864240 C9 C 0.272251580 0.474642370 0.340336850 C10 C 0.318891610 0.517217170 0.299221590 C11 C 0.417250180 0.518745390 0.201380410 C12 C 0.468241840 0.475438180 0.145104990 C13 C 0.415872490 0.431500670 0.191768880 C14 C 0.309384240 0.352854630 0.371686510 C15 C 0.312585540 0.306928660 0.330239280 C16 C 0.357539230 0.269716030 0.344081380 C17 C 0.401196400 0.276505530 0.399590500 C18 C 0.398265730 0.322629090 0.441520640 C19 C 0.350019540 0.360674960 0.424831320 C20 C 0.228114990 0.358214380 0.285913590 C21 C 0.262818220 0.310210110 0.277720750 C22 C 0.246278070 0.277050330 0.226675040 C23 C 0.194623850 0.290118410 0.181644750 C24 C 0.159480200 0.338365440 0.189577710 C25 C 0.178802740 0.371963000 0.244139410 C26 C 0.109519330 0.350647150 0.145698700 C27 C 0.089592870 0.317707760 0.091122920 C28 C 0.175823850 0.258012490 0.129145910 C29 C 0.440780550 0.328823480 0.495152970 C30 C 0.489101380 0.291391010 0.512544610 C31 C 0.447655900 0.240106510 0.415873480 C32 C -0.092294980 0.397687860 0.694006750 C33 C -0.174064460 0.424668410 0.778927750 C34 C -0.070140930 0.495496850 0.684261400 C35 C 0.563491910 0.477313970 0.050397720 C36 C 0.616791250 0.520696860 0.002739760 C37 C 0.467957390 0.560834210 0.156151020 H1 H 0.105893910 0.528666270 0.512965040 H2 H 0.068610730 0.352209920 0.527850570 H3 H 0.282807690 0.550149030 0.339331280 H4 H 0.452732670 0.398844750 0.150923230 H5 H 0.360938000 0.234868590 0.313728150 H6 H 0.347108910 0.395320220 0.455551010 H7 H 0.271582290 0.240759020 0.219438430 H8 H 0.153151580 0.408110210 0.250820100 H9 H 0.453286060 0.204620560 0.387373900 H10 H 0.439013160 0.363008270 0.526668380 H11 H 0.083049920 0.386458400 0.151160790 H12 H 0.199307240 0.221346660 0.119520070 H13 H 0.113584250 0.247534660 0.049251340 H14 H 0.521977610 0.220641610 0.479946900 H15 H 0.597031850 0.592211030 0.031466180 H16 H 0.435669080 0.594757050 0.192614020 H17 H 0.602106430 0.445289370 0.007879580 H18 H -0.211314950 0.494059970 0.824816490 H19 H -0.067044730 0.533716120 0.685996470 H20 H -0.102589360 0.359726580 0.699472050 N1 N 0.488104160 0.247504760 0.468378170 N2 N 0.127040330 0.271284790 0.087559350 N3 N -0.154257890 0.474441410 0.765462900 N4 N 0.560441070 0.561222890 0.064012180 O1 O 0.046510140 0.324460970 0.049531230 O2 O 0.528919350 0.292683300 0.558403560 O3 O -0.254489450 0.410680960 0.857336950 O4 O 0.700473300 0.526636910 -0.079916020 #END data_SH1_00011 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.1386 _cell_length_b 16.0046 _cell_length_c 12.9238 _cell_angle_alpha 90.0 _cell_angle_beta 134.9981 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.534109320 0.249997300 0.098525540 C2 C 0.367076670 0.310245770 0.054269220 C3 C 0.431796970 0.395776920 0.071397480 C4 C 0.305429320 0.459853390 0.037921130 C5 C 0.109633310 0.441769790 -0.013919670 C6 C 0.043453680 0.355838310 -0.031439260 C7 C 0.182250540 0.290605110 0.005317740 C8 C 0.701105610 0.310256870 0.142753570 C9 C 0.636327770 0.395783970 0.125570040 C10 C 0.762666060 0.459867960 0.159021830 C11 C 0.958482690 0.441793960 0.210889190 C12 C 1.024714190 0.355866270 0.228459020 C13 C 0.885950600 0.290625450 0.191728730 C14 C 0.612624610 0.189746760 0.221296190 C15 C 0.582103760 0.104216390 0.173688170 C16 C 0.641476600 0.040140670 0.266571270 C17 C 0.733607260 0.058226770 0.410530990 C18 C 0.764824020 0.144158040 0.459209590 C19 C 0.699583250 0.209389880 0.357179480 C20 C 0.455572330 0.189739450 -0.024246500 C21 C 0.485928180 0.104211730 0.023331930 C22 C 0.426462430 0.040128030 -0.069562630 C23 C 0.334398820 0.058201610 -0.213506660 C24 C 0.303363440 0.144128410 -0.262153590 C25 C 0.368704900 0.209370060 -0.160110310 C26 C 0.214030560 0.160943880 -0.401795510 C27 C 0.148018590 0.096861760 -0.504867960 C28 C 0.271292630 -0.004182340 -0.312040730 C29 C 0.854208740 0.160987490 0.598861090 C30 C 0.920090320 0.096915230 0.701912510 C31 C 0.796622970 -0.004147630 0.509054480 C32 C -0.146468780 0.339012520 -0.081712160 C33 C -0.286654750 0.403086530 -0.118830920 C34 C -0.024379680 0.504145940 -0.049406000 C35 C 1.214658950 0.339049400 0.278760970 C36 C 1.354818690 0.403131840 0.315864660 C37 C 1.092478720 0.504177370 0.246370660 H1 H 0.350429430 0.524630020 0.049830760 H2 H 0.135481050 0.226145340 -0.007070040 H3 H 0.717626710 0.524642170 0.147070490 H4 H 0.932746530 0.226167190 0.204148850 H5 H 0.620243490 -0.024636270 0.233469300 H6 H 0.721623250 0.273851680 0.391565160 H7 H 0.447562110 -0.024646000 -0.036483900 H8 H 0.346800600 0.273827540 -0.194478220 H9 H 0.779307410 -0.069846780 0.482054790 H10 H 0.878148730 0.224723690 0.636177850 H11 H 0.190231990 0.224676060 -0.439090870 H12 H 0.288476470 -0.069879180 -0.285061780 H13 H 0.139306060 -0.031456620 -0.518246520 H14 H 0.928555050 -0.031402100 0.715252730 H15 H 1.372946600 0.531450420 0.320658160 H16 H 1.055741550 0.569873870 0.236631940 H17 H 1.265430800 0.275316910 0.292229670 H18 H -0.304829760 0.531405490 -0.123656650 H19 H 0.012326000 0.569844430 -0.039695150 H20 H -0.197209030 0.275277760 -0.095148570 N1 N 0.882871250 0.014680060 0.643807880 N2 N 0.185092730 0.014632240 -0.446784080 N3 N -0.207644640 0.485321260 -0.097920590 N4 N 1.275760580 0.485361560 0.294906680 O1 O 0.067902730 0.104183610 -0.630082260 O2 O 1.000184510 0.104248580 0.827116650 O3 O -0.456960190 0.395753650 -0.163919910 O4 O 1.525129100 0.395809940 0.360975560 #END data_SH1_00012 loop_ _symmetry_equiv_pos_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 33.7784 _cell_length_b 10.0953 _cell_length_c 8.9089 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133433530 0.750084460 0.230383820 C2 C 0.161983740 0.707243750 0.105631970 C3 C 0.202508150 0.723849010 0.154002020 C4 C 0.232871210 0.691446920 0.059617800 C5 C 0.224307260 0.641242320 -0.086664440 C6 C 0.183593200 0.624258460 -0.136119650 C7 C 0.152681780 0.659838040 -0.032438860 C8 C 0.161981670 0.792925040 0.355140960 C9 C 0.202507000 0.776306110 0.306788140 C10 C 0.232868100 0.808713140 0.401181670 C11 C 0.224300090 0.858933940 0.547453320 C12 C 0.183584940 0.875926720 0.596890650 C13 C 0.152675990 0.840343680 0.493202060 C14 C 0.104882340 0.860164660 0.181824160 C15 C 0.064358310 0.817452880 0.200567010 C16 C 0.033995590 0.900730330 0.163797580 C17 C 0.042560750 1.029829730 0.106932370 C18 C 0.083274690 1.073501870 0.087777700 C19 C 0.114185470 0.982021780 0.128146080 C20 C 0.104886200 0.639976860 0.278909960 C21 C 0.064360590 0.682622390 0.260010850 C22 C 0.033999630 0.599305410 0.296683430 C23 C 0.042567430 0.470229090 0.353604770 C24 C 0.083282160 0.426625590 0.372930380 C25 C 0.114191500 0.518147360 0.332665260 C26 C 0.091253730 0.301406390 0.428129070 C27 C 0.060893820 0.208961680 0.468788680 C28 C 0.013012010 0.381854540 0.392473190 C29 C 0.091244550 1.198737870 0.032625670 C30 C 0.060883180 1.291133790 -0.008159150 C31 C 0.013003960 1.118166310 0.067969060 C32 C 0.175625090 0.575571320 -0.278027020 C33 C 0.205987290 0.539640670 -0.382752070 C34 C 0.253864870 0.606892260 -0.186775740 C35 C 0.175612710 0.924632830 0.738786770 C36 C 0.205972770 0.960576880 0.843514390 C37 C 0.253855260 0.893305900 0.647565560 H1 H 0.263562290 0.702993990 0.093249800 H2 H 0.122140890 0.647828830 -0.067382570 H3 H 0.263559990 0.797155940 0.367567040 H4 H 0.122133760 0.852354570 0.528125210 H5 H 0.003304390 0.871031330 0.176816790 H6 H 0.144727320 1.012871560 0.114604720 H7 H 0.003307830 0.628953300 0.283538100 H8 H 0.144733360 0.487343810 0.346340760 H9 H -0.018124380 1.093939570 0.078590200 H10 H 0.121442510 1.232216480 0.017951200 H11 H 0.121452030 0.267977030 0.442939580 H12 H -0.018116850 0.406032000 0.381724870 H13 H 0.000095240 0.196933720 0.473905470 H14 H 0.000084280 1.303067620 -0.013516970 H15 H 0.266771460 0.965246590 0.857078000 H16 H 0.284983970 0.883890270 0.620138420 H17 H 0.145414270 0.937659640 0.776684780 H18 H 0.266786960 0.534996090 -0.396302870 H19 H 0.284992890 0.616310530 -0.159337640 H20 H 0.145427790 0.562546600 -0.315940070 N1 N 0.021920760 1.239010320 0.014750290 N2 N 0.021930630 0.261028520 0.445734990 N3 N 0.244949490 0.559907760 -0.323704830 N4 N 0.244936060 0.940301670 0.784485460 O1 O 0.064366760 0.096678020 0.518270430 O2 O 0.064354080 1.403411090 -0.057650880 O3 O 0.202516610 0.495976320 -0.509991840 O4 O 0.202499820 1.004257540 0.970734680 #END data_SH1_00013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.6262 _cell_length_b 8.5285 _cell_length_c 34.5683 _cell_angle_alpha 90.0 _cell_angle_beta 134.6688 _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 0.858476880 0.235585780 0.554078220 C2 C 0.860579010 0.108438420 0.586156850 C3 C 0.796393690 0.158472440 0.597809290 C4 C 0.787227390 0.062410020 0.626173620 C5 C 0.841343360 -0.087258750 0.644165450 C6 C 0.906081690 -0.138410050 0.632585920 C7 C 0.913143600 -0.032862580 0.602564410 C8 C 0.786244600 0.363555470 0.548660190 C9 C 0.750869880 0.314684540 0.574845770 C10 C 0.685453650 0.411628500 0.574835460 C11 C 0.652392850 0.561057560 0.548850880 C12 C 0.687678390 0.611035880 0.522414050 C13 C 0.756545410 0.504593510 0.523569720 C14 C 0.976675280 0.292450490 0.582339490 C15 C 0.994238330 0.269574600 0.547302520 C16 C 1.094436370 0.312443690 0.564598710 C17 C 1.181371300 0.379797930 0.617357090 C18 C 1.164294520 0.403184870 0.652842740 C19 C 1.057238190 0.356041600 0.632707870 C20 C 0.810407590 0.177854790 0.499155750 C21 C 0.892428460 0.199398320 0.496366920 C22 C 0.866835980 0.155554390 0.450728860 C23 C 0.758843890 0.088506360 0.405963250 C24 C 0.675865390 0.066469980 0.408477460 C25 C 0.706967630 0.114610360 0.457465200 C26 C 0.571528720 0.001404740 0.364895970 C27 C 0.539060830 -0.047217230 0.315819150 C28 C 0.728459640 0.042016750 0.358798910 C29 C 1.249038650 0.468527020 0.703861220 C30 C 1.356117870 0.516145530 0.724601690 C31 C 1.284381820 0.425338530 0.636931980 C32 C 0.958170640 -0.283584290 0.650202620 C33 C 0.952098450 -0.390201030 0.680126630 C34 C 0.834882730 -0.189172750 0.673019410 C35 C 0.655182910 0.755989360 0.497361930 C36 C 0.586682740 0.863489810 0.495794980 C37 C 0.586263280 0.663838170 0.547605150 H1 H 0.739511750 0.097236130 0.635449990 H2 H 0.961059270 -0.069037590 0.593552120 H3 H 0.657765590 0.377686580 0.594214710 H4 H 0.783662170 0.539879180 0.504064890 H5 H 1.109742010 0.296491450 0.539065880 H6 H 1.042992070 0.372579800 0.658609310 H7 H 0.926953560 0.170491060 0.447615930 H8 H 0.646151600 0.099085170 0.460066500 H9 H 1.304349290 0.412238870 0.613258830 H10 H 1.237187320 0.486447490 0.730588910 H11 H 0.509162950 -0.015508650 0.366350360 H12 H 0.784990590 0.054089080 0.353418870 H13 H 0.604740990 -0.054485480 0.282930720 H14 H 1.439847950 0.521414520 0.700743700 H15 H 0.507975960 0.878240010 0.522149660 H16 H 0.556204350 0.636243230 0.566263060 H17 H 0.680988050 0.794316920 0.477569060 H18 H 0.881467010 -0.403177370 0.710555610 H19 H 0.788474820 -0.160675000 0.683430130 H20 H 1.006551200 -0.322786970 0.641798120 N1 N 1.364648140 0.488406050 0.686734160 N2 N 0.626276990 -0.020748370 0.317319330 N3 N 0.886648160 -0.329276230 0.689443790 N4 N 0.556412620 0.803688740 0.522858240 O1 O 0.450023380 -0.105624490 0.275027240 O2 O 1.436628370 0.574639700 0.768636710 O3 O 0.994286130 -0.520325380 0.697635380 O4 O 0.553041430 0.993514100 0.475053090 #END data_SH1_00014 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5925 _cell_length_b 34.507 _cell_length_c 13.7235 _cell_angle_alpha 90.0 _cell_angle_beta 53.9642 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.827960040 0.136421560 0.037367830 C2 C 0.783250450 0.112511980 0.145286370 C3 C 0.784242790 0.071636450 0.122107980 C4 C 0.747627550 0.045030320 0.206926980 C5 C 0.708487950 0.057855750 0.318262670 C6 C 0.707252690 0.098949000 0.342221110 C7 C 0.746717500 0.125801980 0.249930650 C8 C 0.854579880 0.104835320 -0.049898580 C9 C 0.827932740 0.066935540 0.002586680 C10 C 0.845305950 0.034521680 -0.060271520 C11 C 0.889847360 0.038347670 -0.177795910 C12 C 0.916862930 0.076398560 -0.231198170 C13 C 0.896986800 0.109630950 -0.161266240 C14 C 0.669493940 0.165646240 0.070195240 C15 C 0.747262440 0.204463570 0.038868570 C16 C 0.630133870 0.235090840 0.060559240 C17 C 0.431023140 0.228493210 0.114203290 C18 C 0.351741340 0.189503790 0.145965750 C19 C 0.481164840 0.158234540 0.121273070 C20 C 1.004529440 0.162693760 -0.016090360 C21 C 0.952414980 0.202655910 -0.013963090 C22 C 1.088765860 0.231050870 -0.057546120 C23 C 1.282458880 0.220994720 -0.105035770 C24 C 1.335973960 0.180835790 -0.107473310 C25 C 1.186982570 0.152016950 -0.060496640 C26 C 1.523971520 0.171411480 -0.153649660 C27 C 1.674184370 0.199684320 -0.200779320 C28 C 1.426226080 0.248540060 -0.150282120 C29 C 0.158704590 0.183432710 0.197872730 C30 C 0.027704610 0.214180620 0.223133130 C31 C 0.305967080 0.258403780 0.138138800 C32 C 0.669156610 0.111060670 0.450350630 C33 C 0.629558200 0.084773620 0.543259600 C34 C 0.670468030 0.032208720 0.407271190 C35 C 0.959979380 0.079780150 -0.345084650 C36 C 0.980321390 0.047049250 -0.416027780 C37 C 0.909109440 0.006541110 -0.245419200 H1 H 0.747519220 0.014165680 0.191720510 H2 H 0.746417430 0.156561020 0.266217110 H3 H 0.825987410 0.005725770 -0.022872930 H4 H 0.916626710 0.138241140 -0.199634130 H5 H 0.684996150 0.264525180 0.037878080 H6 H 0.424588530 0.128961230 0.144362910 H7 H 1.053328360 0.261280470 -0.056972960 H8 H 1.224240490 0.121916980 -0.061593310 H9 H 0.352651670 0.288335820 0.117432180 H10 H 0.098255500 0.154528030 0.221847650 H11 H 1.565317750 0.141610960 -0.155881500 H12 H 1.399240310 0.279121660 -0.151998860 H13 H 1.711621200 0.258621030 -0.227339190 H14 H 0.028745060 0.273435730 0.205891060 H15 H 0.964918210 -0.012460310 -0.404642760 H16 H 0.891401000 -0.022869780 -0.212702210 H17 H 0.980367670 0.107964640 -0.385655550 H18 H 0.606407220 0.026097540 0.575855730 H19 H 0.668452720 0.001110010 0.397068060 H20 H 0.667893770 0.141577140 0.469084370 N1 N 0.119310810 0.251353630 0.188669810 N2 N 1.607239000 0.238254100 -0.194394390 N3 N 0.634103650 0.045087840 0.511163390 N4 N 0.951105220 0.010996240 -0.355755570 O1 O 1.843915440 0.194806000 -0.243503310 O2 O -0.144226160 0.212310320 0.268376860 O3 O 0.594247090 0.092062690 0.641541510 O4 O 1.017799380 0.046509520 -0.516805490 #END data_SH1_00015 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2717 _cell_length_b 28.294 _cell_length_c 15.88 _cell_angle_alpha 90.0 _cell_angle_beta 53.2319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347310640 0.115961590 0.927212420 C2 C 0.164784000 0.092693980 1.026650670 C3 C 0.193068130 0.042138280 1.022834360 C4 C 0.047755510 0.014415350 1.103960510 C5 C -0.131655550 0.035676970 1.192238620 C6 C -0.161165890 0.086536420 1.196628460 C7 C -0.003549730 0.114170670 1.109164050 C8 C 0.482823900 0.073295440 0.866213390 C9 C 0.387820160 0.030260130 0.924596700 C10 C 0.483138220 -0.012138100 0.884346120 C11 C 0.676641210 -0.013617310 0.784529210 C12 C 0.773183460 0.029552780 0.725319910 C13 C 0.666466390 0.073305340 0.771169200 C14 C 0.291679030 0.144418190 0.865702960 C15 C 0.355628330 0.192969020 0.854871670 C16 C 0.320714720 0.224617990 0.802453630 C17 C 0.220955350 0.209430760 0.758589050 C18 C 0.156174850 0.160620610 0.769174020 C19 C 0.196508760 0.128676070 0.825120730 C20 C 0.449922120 0.153442280 0.950311080 C21 C 0.452519570 0.198495290 0.906683470 C22 C 0.537316380 0.236974000 0.918285170 C23 C 0.623037830 0.232372610 0.973646230 C24 C 0.620978570 0.187140270 1.017767430 C25 C 0.529866710 0.147690520 1.003371120 C26 C 0.704389940 0.183070430 1.071254740 C27 C 0.795696180 0.221924270 1.086381110 C28 C 0.710760950 0.270130400 0.987748760 C29 C 0.059695120 0.146278650 0.726388820 C30 C 0.018233870 0.177551920 0.670465720 C31 C 0.181790770 0.239939620 0.704753340 C32 C -0.335493230 0.106768850 1.282485870 C33 C -0.493989210 0.079849510 1.370247630 C34 C -0.283607480 0.009328230 1.276494190 C35 C 0.960620190 0.027726620 0.628724640 C36 C 1.069113090 -0.015473180 0.581835260 C37 C 0.779912180 -0.055529640 0.740058210 H1 H 0.065351030 -0.023639660 1.102998920 H2 H -0.022939320 0.152155020 1.111076960 H3 H 0.415018300 -0.044964430 0.926631950 H4 H 0.736130360 0.105856830 0.728140220 H5 H 0.367233060 0.261280180 0.793236010 H6 H 0.149266880 0.092140000 0.833802150 H7 H 0.541187090 0.271203250 0.886262290 H8 H 0.526977250 0.113680660 1.035727960 H9 H 0.224755750 0.276881370 0.693132190 H10 H 0.010881480 0.110030440 0.733817080 H11 H 0.703640480 0.149566220 1.104399320 H12 H 0.718903240 0.305089480 0.957540280 H13 H 0.854161430 0.292634040 1.050152930 H14 H 0.059598170 0.247274500 0.624989940 H15 H 1.036332840 -0.086735000 0.614039560 H16 H 0.719317200 -0.089342600 0.778649800 H17 H 1.033793740 0.059650190 0.584017540 H18 H -0.561331400 0.010695090 1.419889190 H19 H -0.274266660 -0.028749630 1.279810560 H20 H -0.358951210 0.144587050 1.286537000 N1 N 0.087683390 0.224684480 0.664294720 N2 N 0.790235320 0.264786820 1.040185560 N3 N -0.450808250 0.030267820 1.358516810 N4 N 0.961785970 -0.055875250 0.646026000 O1 O 0.873497890 0.222519490 1.131875260 O2 O -0.065298390 0.168939370 0.629654620 O3 O -0.653322130 0.093749000 1.449709730 O4 O 1.234136120 -0.021354600 0.497697540 #END data_SH1_00016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.8189 _cell_length_b 12.8811 _cell_length_c 24.9905 _cell_angle_alpha 90.0 _cell_angle_beta 39.0438 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125143670 0.873774100 0.708492070 C2 C 0.129401940 0.828961100 0.646648560 C3 C 0.183247780 0.847678540 0.559924110 C4 C 0.195894550 0.814010640 0.494333260 C5 C 0.155665060 0.760389660 0.512022990 C6 C 0.101385390 0.741266380 0.599149230 C7 C 0.090120590 0.778303330 0.665960140 C8 C 0.182303770 0.920077400 0.647822550 C9 C 0.215642570 0.903465910 0.560642690 C10 C 0.268314930 0.938723070 0.495940860 C11 C 0.290113580 0.991908530 0.515010370 C12 C 0.256800490 1.008912220 0.602602650 C13 C 0.201567330 0.970258730 0.668436500 C14 C 0.079043680 0.953613010 0.770288160 C15 C 0.041403340 0.921278830 0.857030560 C16 C -0.002905680 0.981446310 0.922583140 C17 C -0.011721740 1.076184990 0.904833300 C18 C 0.025991280 1.109228340 0.817688110 C19 C 0.072032160 1.043068510 0.750919640 C20 C 0.109819860 0.792420740 0.769209080 C21 C 0.060247480 0.822573240 0.856369970 C22 C 0.039219520 0.760781060 0.921108590 C23 C 0.066476200 0.666512870 0.902097420 C24 C 0.116386810 0.635664410 0.814526100 C25 C 0.136863660 0.703479850 0.748650820 C26 C 0.142458160 0.544202170 0.796812940 C27 C 0.122698460 0.475724180 0.861504810 C28 C 0.047013800 0.601035860 0.965082950 C29 C 0.017077000 1.201124180 0.801196800 C30 C -0.028503760 1.267967530 0.866790870 C31 C -0.055862590 1.140080770 0.968681330 C32 C 0.062723830 0.689270320 0.615581100 C33 C 0.073176160 0.651843520 0.549943770 C34 C 0.166230370 0.724623810 0.448133640 C35 C 0.278312690 1.060505950 0.620373250 C36 C 0.333175590 1.099527830 0.555722000 C37 C 0.343131560 1.029233900 0.452064600 H1 H 0.236038190 0.827091620 0.428638650 H2 H 0.049860810 0.764738180 0.731326310 H3 H 0.294201460 0.927237630 0.429929180 H4 H 0.176119050 0.982229300 0.734133220 H5 H -0.031784870 0.958896310 0.988291070 H6 H 0.100586530 1.066455600 0.685537740 H7 H 0.002046380 0.781677270 0.987106410 H8 H 0.174041660 0.681735750 0.682969170 H9 H -0.085973430 1.121526890 1.035353840 H10 H 0.044899980 1.226429340 0.736565600 H11 H 0.179628430 0.520524570 0.731855630 H12 H 0.010131670 0.617914440 1.031991900 H13 H 0.058939990 0.465314040 0.991898260 H14 H -0.095590820 1.275107980 0.997301750 H15 H 0.401448420 1.106076740 0.425333010 H16 H 0.370799220 1.020032440 0.385144770 H17 H 0.253865210 1.073567470 0.685346230 H18 H 0.135701040 0.648488260 0.419425550 H19 H 0.205530780 0.735452900 0.381472410 H20 H 0.022203890 0.674632990 0.680196140 N1 N -0.063145260 1.228785760 0.950136860 N2 N 0.073489910 0.512814450 0.945359100 N3 N 0.127605730 0.674415660 0.466621280 N4 N 0.362570120 1.078984520 0.471843740 O1 O 0.142120100 0.393612940 0.853507010 O2 O -0.040458330 1.350254060 0.859889570 O3 O 0.042462790 0.605310270 0.556794390 O4 O 0.356415060 1.145890620 0.563770040 #END data_SH1_00017 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.4722 _cell_length_b 8.6192 _cell_length_c 20.5047 _cell_angle_alpha 118.4254 _cell_angle_beta 94.3275 _cell_angle_gamma 51.3562 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.103051200 0.430440780 0.729064260 C2 C 0.182610090 0.407278290 0.673622450 C3 C 0.218284400 0.225618220 0.593475850 C4 C 0.289781280 0.175700400 0.534267590 C5 C 0.328880830 0.303848500 0.552082480 C6 C 0.293330260 0.486933840 0.632609380 C7 C 0.217931890 0.532763350 0.692837280 C8 C 0.097111270 0.242615370 0.672019670 C9 C 0.165923880 0.124800360 0.592493670 C10 C 0.172721870 -0.049675460 0.532072720 C11 C 0.111548030 -0.114539140 0.548009620 C12 C 0.042119900 0.003259540 0.627902670 C13 C 0.037810060 0.185871950 0.689463590 C14 C 0.158584800 0.390205140 0.791986840 C15 C 0.070556370 0.596511890 0.869233140 C16 C 0.101287390 0.598460560 0.934099920 C17 C 0.220587460 0.395879570 0.925053060 C18 C 0.309659950 0.187597500 0.847490580 C19 C 0.272765020 0.194486700 0.781047120 C20 C -0.026102510 0.681708540 0.778627650 C21 C -0.042532490 0.775013420 0.861053060 C22 C -0.151530420 0.997520700 0.915814880 C23 C -0.248756450 1.136750450 0.891108900 C24 C -0.232888430 1.044014340 0.808252740 C25 C -0.116315060 0.808613500 0.752907520 C26 C -0.327635870 1.180344580 0.784955780 C27 C -0.444268140 1.414939320 0.839162930 C28 C -0.360939270 1.362983210 0.943977900 C29 C 0.424946550 -0.007670600 0.839381960 C30 C 0.463324990 -0.017800160 0.904798920 C31 C 0.256581060 0.388145590 0.988638010 C32 C 0.331708050 0.609971660 0.649223010 C33 C 0.406760580 0.566850230 0.590084180 C34 C 0.401312730 0.260660480 0.494498830 C35 C -0.016793700 -0.060900850 0.642693460 C36 C -0.013545080 -0.242176720 0.582207380 C37 C 0.115347970 -0.289812750 0.489139600 H1 H 0.317828410 0.040098850 0.473588160 H2 H 0.190520870 0.668692080 0.753228740 H3 H 0.223805600 -0.140882200 0.471824120 H4 H -0.013526480 0.275655990 0.749409140 H5 H 0.036844650 0.751202770 0.992763870 H6 H 0.337988510 0.040775430 0.722747540 H7 H -0.166195640 1.071692260 0.978078550 H8 H -0.102823820 0.736522370 0.690868670 H9 H 0.196156690 0.535255440 1.048494610 H10 H 0.491917450 -0.163596210 0.781918660 H11 H -0.316777680 1.113003470 0.723435090 H12 H -0.380748370 1.446015040 1.006771240 H13 H -0.532647870 1.655557090 0.958213880 H14 H 0.394994210 0.191078340 1.025301290 H15 H 0.060207480 -0.475805650 0.462344560 H16 H 0.164884770 -0.386740750 0.427991460 H17 H -0.068709680 0.025657410 0.701942260 H18 H 0.489803450 0.351117130 0.470393880 H19 H 0.432044610 0.127534640 0.432998350 H20 H 0.305760010 0.746584620 0.708956870 N1 N 0.369406430 0.195193780 0.978397670 N2 N -0.450780730 1.489997540 0.919081590 N3 N 0.436759200 0.383922650 0.512946170 N4 N 0.056917610 -0.347187600 0.505827920 O1 O -0.533958500 1.550769050 0.825513180 O2 O 0.561970310 -0.179277750 0.904768930 O3 O 0.445902970 0.663608730 0.597742490 O4 O -0.061620080 -0.313296850 0.588229610 #END data_SH1_00018 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.1406 _cell_length_b 8.9232 _cell_length_c 24.6853 _cell_angle_alpha 90.0 _cell_angle_beta 106.8015 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310800050 0.229037270 0.040773850 C2 C 0.242993180 0.106729440 0.038164000 C3 C 0.182445070 0.154694140 0.067815370 C4 C 0.116400070 0.062250620 0.070709240 C5 C 0.107661970 -0.081608740 0.044322100 C6 C 0.168354960 -0.130641650 0.014402540 C7 C 0.236788750 -0.029066460 0.012573920 C8 C 0.282506390 0.351950200 0.075080820 C9 C 0.206636680 0.304854780 0.090417590 C10 C 0.170480840 0.397945290 0.121235680 C11 C 0.208059830 0.541613400 0.138118560 C12 C 0.284421380 0.589772650 0.122837460 C13 C 0.320034050 0.487540390 0.090346190 C14 C 0.403968680 0.175530790 0.067603490 C15 C 0.454667080 0.195651160 0.028546210 C16 C 0.539899370 0.155047410 0.043978060 C17 C 0.578394620 0.092822230 0.098787200 C18 C 0.527770350 0.072251470 0.138322390 C19 C 0.438253600 0.116806240 0.120014280 C20 C 0.313720330 0.281911640 -0.017764190 C21 C 0.399404190 0.260786790 -0.023728230 C22 C 0.416356200 0.300657720 -0.072886510 C23 C 0.349035430 0.363117870 -0.118174800 C24 C 0.262640730 0.384711650 -0.112477140 C25 C 0.248128810 0.340907530 -0.059833000 C26 C 0.197903930 0.445280130 -0.156601240 C27 C 0.211112680 0.489523490 -0.209298370 C28 C 0.362558350 0.405406660 -0.168847230 C29 C 0.565684310 0.011896290 0.191303290 C30 C 0.654651520 -0.033107800 0.210271310 C31 C 0.664344450 0.049819410 0.116628420 C32 C 0.159313090 -0.270195710 -0.011000560 C33 C 0.091641420 -0.372803320 -0.009628380 C34 C 0.042073520 -0.179690150 0.045928800 C35 C 0.320299720 0.729147220 0.139398900 C36 C 0.285777150 0.832394710 0.171740870 C37 C 0.174166440 0.640315830 0.169335870 H1 H 0.070069580 0.095627120 0.092722270 H2 H 0.282653910 -0.063730040 -0.009554420 H3 H 0.113495530 0.365231410 0.133294530 H4 H 0.376976470 0.521541680 0.078565730 H5 H 0.579381810 0.168998080 0.015424730 H6 H 0.399493930 0.102283300 0.148930710 H7 H 0.480162440 0.285938560 -0.078430550 H8 H 0.184101620 0.356204000 -0.054820010 H9 H 0.706805620 0.061136380 0.089954260 H10 H 0.528581210 -0.003874410 0.221048370 H11 H 0.133378480 0.461818910 -0.152797330 H12 H 0.424857960 0.393310900 -0.176755060 H13 H 0.308508610 0.494509760 -0.247715410 H14 H 0.761869830 -0.039607880 0.181145580 H15 H 0.185601440 0.846363400 0.207503760 H16 H 0.117432730 0.613686960 0.182559320 H17 H 0.377132220 0.766076090 0.128247240 H18 H -0.012830820 -0.385482890 0.022121870 H19 H -0.005973970 -0.152396460 0.067267210 H20 H 0.204131470 -0.307774170 -0.033375870 N1 N 0.698864590 -0.008407150 0.168432110 N2 N 0.298028090 0.463862760 -0.210742290 N3 N 0.035411360 -0.314361180 0.020733730 N4 N 0.210849990 0.774789810 0.184634710 O1 O 0.159248720 0.543781730 -0.250904690 O2 O 0.694825710 -0.087302770 0.255729750 O3 O 0.077346810 -0.497894030 -0.030370090 O4 O 0.311764890 0.957392310 0.188634110 #END data_SH1_00019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 9.1626 _cell_length_b 16.2595 _cell_length_c 28.3481 _cell_angle_alpha 90.0 _cell_angle_beta 111.8684 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.813210690 0.256526170 0.090484930 C2 C 0.808346060 0.318796440 0.130511390 C3 C 0.804219830 0.401697580 0.111705550 C4 C 0.799530520 0.466990240 0.141430520 C5 C 0.798753750 0.452781850 0.191043080 C6 C 0.802882050 0.369513610 0.210224950 C7 C 0.807733340 0.302856920 0.177416470 C8 C 0.811426020 0.312720800 0.046819780 C9 C 0.806095160 0.397977350 0.060457140 C10 C 0.803717230 0.458672200 0.026861180 C11 C 0.806510330 0.437336380 -0.021656420 C12 C 0.811878280 0.351659590 -0.035645460 C13 C 0.814222940 0.290054390 0.001103320 C14 C 0.956709550 0.199470890 0.109595230 C15 C 0.907074860 0.114549760 0.105500500 C16 C 1.016666530 0.053205750 0.120527180 C17 C 1.180032120 0.073532370 0.140232360 C18 C 1.230863270 0.158866230 0.144461860 C19 C 1.110769830 0.221185310 0.128118360 C20 C 0.676341010 0.195116770 0.075022710 C21 C 0.735395310 0.111883520 0.084332280 C22 C 0.632864740 0.047243110 0.073205890 C23 C 0.467509480 0.062461850 0.052390600 C24 C 0.407211850 0.146068370 0.042917180 C25 C 0.520116580 0.212008380 0.055288410 C26 C 0.246845420 0.160127050 0.022752920 C27 C 0.132706150 0.095309040 0.010206010 C28 C 0.358457880 -0.000606530 0.040430350 C29 C 1.389375270 0.177880950 0.163595070 C30 C 1.510575550 0.116720240 0.180051630 C31 C 1.295958260 0.013959720 0.155989590 C32 C 0.802106730 0.356435110 0.258332220 C33 C 0.797314830 0.421977770 0.291526010 C34 C 0.794108290 0.516542890 0.222740520 C35 C 0.814534540 0.331666240 -0.082733460 C36 C 0.812271270 0.392107390 -0.119795760 C37 C 0.804298050 0.496219980 -0.057119240 H1 H 0.796370310 0.529848250 0.128194570 H2 H 0.810846900 0.240342310 0.191082740 H3 H 0.799713790 0.523168180 0.036181350 H4 H 0.818229940 0.225837120 -0.008665250 H5 H 0.982451310 -0.011057280 0.117844570 H6 H 1.146473170 0.285161650 0.130996150 H7 H 0.674215750 -0.015845500 0.079840570 H8 H 0.477303920 0.274762440 0.048474850 H9 H 1.268756390 -0.051102250 0.154189070 H10 H 1.428456370 0.241195210 0.166898730 H11 H 0.200737680 0.222116910 0.015556670 H12 H 0.392899730 -0.064709900 0.046239040 H13 H 0.124537630 -0.031066330 0.012253180 H14 H 1.532884460 -0.009183500 0.185830470 H15 H 0.805374000 0.517919760 -0.128217870 H16 H 0.800338780 0.561471810 -0.049902220 H17 H 0.818531950 0.268089810 -0.093521810 H18 H 0.790079210 0.548451950 0.292198680 H19 H 0.790818750 0.580458190 0.211554320 H20 H 0.805148230 0.294705670 0.272972630 N1 N 1.448768840 0.034852170 0.174374010 N2 N 0.203575030 0.015504090 0.020895500 N3 N 0.793497030 0.501377900 0.269238230 N4 N 0.807001470 0.474382950 -0.102477770 O1 O -0.010660620 0.100290790 -0.007636150 O2 O 1.653130570 0.126145460 0.197454810 O3 O 0.796181380 0.417873350 0.334426820 O4 O 0.814238410 0.381806130 -0.162247560 #END data_SH1_00020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5475 _cell_length_b 26.0518 _cell_length_c 13.7315 _cell_angle_alpha 90.0 _cell_angle_beta 77.8727 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174007490 0.619024540 0.271379630 C2 C 0.295871440 0.578298230 0.287141580 C3 C 0.258574330 0.529431210 0.247740110 C4 C 0.352452950 0.487636520 0.254016990 C5 C 0.487212900 0.492566130 0.299638760 C6 C 0.525491580 0.541628200 0.339456840 C7 C 0.422851210 0.584479770 0.330978740 C8 C 0.063149640 0.588195110 0.218776790 C9 C 0.116077480 0.535492040 0.205872100 C10 C 0.033896590 0.501187010 0.160415840 C11 C -0.104176640 0.517725500 0.125860340 C12 C -0.158154090 0.570709380 0.138591080 C13 C -0.067425200 0.605331300 0.186955890 C14 C 0.086181170 0.644156250 0.368566490 C15 C 0.110366840 0.699066840 0.364194280 C16 C 0.042254680 0.729059500 0.443386580 C17 C -0.052687940 0.705842210 0.530197710 C18 C -0.077562130 0.650601450 0.535129220 C19 C -0.003198700 0.620714240 0.449722850 C20 C 0.250871950 0.665448880 0.211032340 C21 C 0.211217620 0.712104970 0.267732070 C22 C 0.267718330 0.758208270 0.227740520 C23 C 0.365908190 0.759956370 0.129862200 C24 C 0.406313090 0.713156200 0.072353200 C25 C 0.343766550 0.665573650 0.117849690 C26 C 0.501515930 0.715277040 -0.022370970 C27 C 0.564866020 0.762259520 -0.068876600 C28 C 0.426367090 0.805537210 0.085747950 C29 C -0.169735620 0.628504500 0.619556000 C30 C -0.244670690 0.657613820 0.705268850 C31 C -0.124450300 0.734337850 0.612472940 C32 C 0.656270660 0.545983560 0.383503280 C33 C 0.759771570 0.503778340 0.392625730 C34 C 0.586259140 0.451552460 0.308014200 C35 C -0.292019110 0.586328580 0.104843820 C36 C -0.383827200 0.552435450 0.056550610 C37 C -0.191847990 0.484657170 0.079357670 H1 H 0.327003470 0.450508070 0.224999520 H2 H 0.449564890 0.621368800 0.360252710 H3 H 0.071181260 0.461391670 0.149817490 H4 H -0.105905860 0.644990680 0.197101400 H5 H 0.058595070 0.770389750 0.441974070 H6 H -0.020419940 0.579458910 0.452061690 H7 H 0.239668250 0.793799180 0.268786370 H8 H 0.372640000 0.630283740 0.076064470 H9 H -0.112295870 0.775687560 0.615250870 H10 H -0.189004670 0.587427500 0.623985760 H11 H 0.532300470 0.680670230 -0.065802870 H12 H 0.402333190 0.842204020 0.123168790 H13 H 0.562249380 0.839604350 -0.038171930 H14 H -0.265262900 0.732647080 0.753076050 H15 H -0.384767730 0.476779110 0.013614510 H16 H -0.160267190 0.444558610 0.066790770 H17 H -0.333202500 0.625675470 0.113949490 H18 H 0.784124540 0.427045770 0.357116760 H19 H 0.566672880 0.413630920 0.280411020 H20 H 0.685815960 0.582323940 0.413371320 N1 N -0.213154270 0.711478770 0.693148040 N2 N 0.518466540 0.806046280 -0.006444260 N3 N 0.712219200 0.457292800 0.351304170 N4 N -0.321252680 0.501265890 0.047584110 O1 O 0.649534150 0.768766070 -0.151437700 O2 O -0.327987730 0.642405000 0.783351170 O3 O 0.877751210 0.503080060 0.429744330 O4 O -0.503150620 0.561833170 0.023929110 #END data_SH1_00021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.6074 _cell_length_b 17.7477 _cell_length_c 26.3247 _cell_angle_alpha 28.4519 _cell_angle_beta 101.6277 _cell_angle_gamma 117.3013 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.052685630 0.368361220 0.387776260 C2 C 0.234554330 0.419696570 0.399139790 C3 C 0.303295350 0.582740360 0.341317590 C4 C 0.464549730 0.652662720 0.340833320 C5 C 0.564345950 0.563809420 0.397662390 C6 C 0.496001630 0.399652810 0.456042060 C7 C 0.325449050 0.331488980 0.454057310 C8 C 0.024927820 0.519497500 0.317292760 C9 C 0.174926490 0.643843460 0.291206910 C10 C 0.177568090 0.789255400 0.228812540 C11 C 0.031549530 0.817375200 0.189708390 C12 C -0.119871920 0.692791460 0.215633780 C13 C -0.116174870 0.541735430 0.281630860 C14 C 0.082333490 0.381581990 0.324146360 C15 C -0.068350690 0.193466910 0.402267340 C16 C -0.069541020 0.172392690 0.363204920 C17 C 0.078640100 0.337008230 0.245040560 C18 C 0.230755800 0.526795800 0.165909500 C19 C 0.225493680 0.541283470 0.211349300 C20 C -0.131059030 0.152638130 0.510550880 C21 C -0.199014290 0.053274160 0.516411170 C22 C -0.361647380 -0.141023990 0.618384340 C23 C -0.463629490 -0.244859360 0.718787490 C24 C -0.396096440 -0.145820780 0.713542270 C25 C -0.224056840 0.058954450 0.604054400 C26 C -0.495927250 -0.247760520 0.811298080 C27 C -0.667365670 -0.451547600 0.920998810 C28 C -0.628955260 -0.441561350 0.824209380 C29 C 0.373575900 0.685283520 0.051631890 C30 C 0.381221420 0.673695850 0.004848330 C31 C 0.084490840 0.324053870 0.200859450 C32 C 0.593738520 0.314678380 0.510806020 C33 C 0.763689920 0.380484900 0.513695540 C34 C 0.728247520 0.628604440 0.399874720 C35 C -0.260612690 0.721260790 0.177358560 C36 C -0.266661990 0.870790540 0.111585340 C37 C 0.027211910 0.962218110 0.126271550 H1 H 0.519132630 0.774944840 0.298024820 H2 H 0.272367420 0.209202330 0.497150680 H3 H 0.288643260 0.884628090 0.208073000 H4 H -0.227943160 0.447421480 0.301782440 H5 H -0.181087500 0.032676540 0.420128040 H6 H 0.337767360 0.681666060 0.153607080 H7 H -0.415680190 -0.219031550 0.625065550 H8 H -0.171569800 0.135229380 0.598506130 H9 H -0.022946930 0.188478390 0.253601940 H10 H 0.487442740 0.827181200 -0.007980650 H11 H -0.446889260 -0.175435110 0.808329260 H12 H -0.689454300 -0.526807610 0.835974830 H13 H -0.842936650 -0.679654240 0.994138720 H14 H 0.228780660 0.470507660 0.057699840 H15 H -0.113946980 1.091821910 0.044174370 H16 H 0.134276520 1.061632590 0.103035510 H17 H -0.373955250 0.629349940 0.196183180 H18 H 0.939185630 0.590670070 0.455180960 H19 H 0.789212630 0.749956460 0.358647190 H20 H 0.544081120 0.192426750 0.554514120 N1 N 0.225613520 0.481332380 0.089319690 N2 N -0.721972200 -0.535574650 0.917265390 N3 N 0.819241650 0.542255190 0.453992330 N4 N -0.111904960 0.985337260 0.090610530 O1 O -0.766788350 -0.555989310 1.012461880 O2 O 0.499393340 0.802753420 -0.093798640 O3 O 0.861235970 0.317310940 0.559003350 O4 O -0.382921520 0.909358770 0.073453570 #END data_SH1_00022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.6195 _cell_length_b 13.9542 _cell_length_c 17.588 _cell_angle_alpha 112.1604 _cell_angle_beta 130.6385 _cell_angle_gamma 76.9163 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373836750 0.254323400 0.647423500 C2 C 0.321696500 0.317470520 0.720572990 C3 C 0.393550040 0.423520800 0.766497670 C4 C 0.362888640 0.493464550 0.834462770 C5 C 0.259711470 0.461140460 0.859716070 C6 C 0.186957020 0.354532200 0.813794220 C7 C 0.223062070 0.283880270 0.742644770 C8 C 0.483132370 0.335636070 0.656486580 C9 C 0.492390510 0.434646070 0.727250190 C10 C 0.583844850 0.518335200 0.746719070 C11 C 0.669896120 0.507311740 0.696809880 C12 C 0.661151870 0.407900250 0.625495070 C13 C 0.563159010 0.322145880 0.607632180 C14 C 0.504942990 0.160624240 0.678616240 C15 C 0.402407040 0.066414630 0.592253750 C16 C 0.492814800 -0.026645470 0.603247420 C17 C 0.688674870 -0.030138410 0.700340110 C18 C 0.792795590 0.064365880 0.787601880 C19 C 0.691034940 0.160409660 0.772017880 C20 C 0.185529810 0.203562820 0.534016850 C21 C 0.206815700 0.092706830 0.503711670 C22 C 0.055552040 0.032129550 0.405305070 C23 C -0.123116080 0.078972500 0.332869170 C24 C -0.145601850 0.190494230 0.362815770 C25 C 0.018116340 0.250862300 0.467389810 C26 C -0.319274280 0.235074020 0.292063650 C27 C -0.483782960 0.176274430 0.187679840 C28 C -0.280914630 0.021415130 0.232315280 C29 C 0.982456570 0.060121260 0.881296140 C30 C 1.086094070 -0.034712610 0.898277980 C31 C 0.787233170 -0.122141370 0.715801310 C32 C 0.087229750 0.324032050 0.838788950 C33 C 0.049910620 0.393217370 0.909419350 C34 C 0.224566470 0.528626670 0.928001170 C35 C 0.744950150 0.398067190 0.577561790 C36 C 0.843072210 0.482507940 0.594369470 C37 C 0.764245590 0.589378190 0.713650070 H1 H 0.415367530 0.573562690 0.870015260 H2 H 0.169867170 0.204068190 0.707639900 H3 H 0.592796700 0.593539790 0.799538680 H4 H 0.555210160 0.247414620 0.554694040 H5 H 0.419000310 -0.098513330 0.539583110 H6 H 0.766367390 0.231673480 0.836229060 H7 H 0.067829340 -0.051310000 0.380613880 H8 H 0.004015150 0.334150310 0.491097510 H9 H 0.720921420 -0.196180290 0.655095220 H10 H 1.061261690 0.130005690 0.946727720 H11 H -0.337531490 0.318001970 0.313561740 H12 H -0.277012500 -0.062065470 0.203408440 H13 H -0.562114340 0.024776060 0.092316100 H14 H 1.042534450 -0.190872440 0.818612360 H15 H 0.912725130 0.637315030 0.678434350 H16 H 0.777663440 0.666136160 0.765517390 H17 H 0.739261710 0.324423150 0.524351940 H18 H 0.102016040 0.546052740 1.000448130 H19 H 0.273472460 0.609379510 0.965772820 H20 H 0.032463820 0.244872470 0.805043430 N1 N 0.971470330 -0.123134350 0.807976030 N2 N -0.447266050 0.067534490 0.165811890 N3 N 0.127101680 0.496093500 0.950350120 N4 N 0.843873950 0.576787080 0.665630620 O1 O -0.643195160 0.206949060 0.118951030 O2 O 1.252446130 -0.047819610 0.977006250 O3 O -0.035845680 0.375165930 0.937116040 O4 O 0.921900060 0.482987270 0.556690650 #END data_SH1_00023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.2546 _cell_length_b 29.1637 _cell_length_c 15.9844 _cell_angle_alpha 90.0 _cell_angle_beta 126.9095 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.053561900 0.870256720 0.633678760 C2 C 0.156419700 0.907095350 0.611865580 C3 C 0.158828640 0.950445450 0.656359090 C4 C 0.243814220 0.988105720 0.645970520 C5 C 0.329925560 0.984340990 0.591016110 C6 C 0.328061320 0.940821720 0.546029940 C7 C 0.236727530 0.902179400 0.559154500 C8 C -0.002503680 0.897200130 0.695371980 C9 C 0.061526870 0.944385700 0.707498880 C10 C 0.026296820 0.974557790 0.760299230 C11 C -0.073877410 0.959186670 0.803275260 C12 C -0.138756480 0.911746150 0.791378040 C13 C -0.098078950 0.881331580 0.735076130 C14 C -0.129492850 0.847971400 0.534016900 C15 C -0.100743000 0.798981520 0.536597660 C16 C -0.246404470 0.772335210 0.455064740 C17 C -0.426637000 0.793166050 0.367593560 C18 C -0.456625510 0.842451180 0.364455910 C19 C -0.298615720 0.868994960 0.452302190 C20 C 0.189869060 0.828759870 0.693459960 C21 C 0.094816730 0.787217740 0.634228440 C22 C 0.190785640 0.746035430 0.673322870 C23 C 0.385017340 0.744341150 0.772776550 C24 C 0.481613620 0.786010690 0.832835920 C25 C 0.374190880 0.828520070 0.788196020 C26 C 0.669765020 0.783988290 0.929069070 C27 C 0.778978100 0.742012880 0.974754680 C28 C 0.488985970 0.703619380 0.816078490 C29 C -0.631743620 0.862279310 0.279371420 C30 C -0.790629960 0.836429950 0.191239260 C31 C -0.578980150 0.767859300 0.282978780 C32 C 0.411851690 0.937550040 0.492948330 C33 C 0.503389230 0.975620720 0.479086930 C34 C 0.417870710 1.021329730 0.578138840 C35 C -0.235637290 0.897213300 0.833311770 C36 C -0.277432770 0.926973790 0.889575980 C37 C -0.113412080 0.988231810 0.857426200 H1 H 0.247547570 1.021055910 0.678662360 H2 H 0.233970290 0.869448270 0.526134380 H3 H 0.072880530 1.010174480 0.770490900 H4 H -0.145379990 0.845830460 0.725424770 H5 H -0.228471860 0.735463990 0.455097110 H6 H -0.318338030 0.905800660 0.451324770 H7 H 0.122641120 0.714342590 0.630382540 H8 H 0.443886200 0.859943310 0.831878900 H9 H -0.569344500 0.730976450 0.278750800 H10 H -0.655563720 0.898928720 0.276263430 H11 H 0.742989970 0.814799970 0.974401850 H12 H 0.428419380 0.670961810 0.776786500 H13 H 0.746620820 0.673058710 0.940908190 H14 H -0.857752420 0.769561120 0.140087530 H15 H -0.236264810 0.994352600 0.936571160 H16 H -0.070436690 1.024092140 0.869985400 H17 H -0.284542870 0.861977920 0.824899000 H18 H 0.561832990 1.044075510 0.517009500 H19 H 0.425910010 1.055013510 0.609063740 H20 H 0.411261080 0.905320720 0.459172280 N1 N -0.746951740 0.788362130 0.201734260 N2 N 0.671541640 0.703038300 0.909792010 N3 N 0.497724310 1.016802110 0.526065290 N4 N -0.207897160 0.972838350 0.897033840 O1 O 0.944682820 0.736094950 1.058472470 O2 O -0.950633370 0.850104800 0.112369160 O3 O 0.581544060 0.976790540 0.434062410 O4 O -0.361300160 0.918049650 0.929733040 #END data_SH1_00024 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.6702 _cell_length_b 41.4927 _cell_length_c 14.0893 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.442611410 0.129570500 0.269812420 C2 C 0.511791370 0.112040600 0.350060340 C3 C 0.470632030 0.123955340 0.441237910 C4 C 0.520541460 0.111564300 0.522720850 C5 C 0.613352790 0.086844300 0.517167310 C6 C 0.655233210 0.074732310 0.425649950 C7 C 0.599723760 0.088583070 0.341930880 C8 C 0.357564210 0.152765980 0.324902210 C9 C 0.376187640 0.148891310 0.425833200 C10 C 0.309402600 0.167309170 0.488281510 C11 C 0.221365330 0.190332020 0.453227770 C12 C 0.202124850 0.194365190 0.351737440 C13 C 0.274813920 0.174379310 0.288926770 C14 C 0.530858510 0.146713970 0.200285600 C15 C 0.511028710 0.134933710 0.104960060 C16 C 0.580248790 0.147030640 0.031593380 C17 C 0.671996910 0.171315510 0.049714960 C18 C 0.692465720 0.183289920 0.145473500 C19 C 0.617123400 0.169757130 0.220278940 C20 C 0.370242020 0.106752880 0.204004910 C21 C 0.412680830 0.110463290 0.107237830 C22 C 0.360388560 0.092324320 0.036683500 C23 C 0.263847320 0.069749340 0.059165670 C24 C 0.220654070 0.065884180 0.156396800 C25 C 0.278760000 0.085568840 0.228110600 C26 C 0.127108590 0.043948130 0.177402550 C27 C 0.068186200 0.024149400 0.107007620 C28 C 0.207667800 0.050769390 -0.009391290 C29 C 0.781553750 0.206815420 0.162248400 C30 C 0.857421020 0.220567810 0.088730790 C31 C 0.744655690 0.184413810 -0.021829730 C32 C 0.745180790 0.050788840 0.421066880 C33 C 0.801491300 0.036714790 0.503589050 C34 C 0.667033470 0.073442660 0.597317470 C35 C 0.116621850 0.216730290 0.318537600 C36 C 0.043444700 0.236832230 0.379942290 C37 C 0.151269760 0.209603580 0.513189260 H1 H 0.491225160 0.120098430 0.592076410 H2 H 0.629804510 0.079847160 0.273064130 H3 H 0.321648210 0.164864600 0.564418850 H4 H 0.261719640 0.177053270 0.213012010 H5 H 0.567168790 0.138588880 -0.040646210 H6 H 0.631095440 0.178391640 0.292146340 H7 H 0.390597020 0.094653490 -0.036557700 H8 H 0.247734660 0.083016850 0.301014190 H9 H 0.735677730 0.176923110 -0.095198870 H10 H 0.797519310 0.215895180 0.233254250 H11 H 0.094280500 0.040883510 0.249537890 H12 H 0.234018620 0.052061080 -0.083575020 H13 H 0.076444450 0.015917830 -0.036883010 H14 H 0.883089790 0.216692940 -0.055571780 H15 H 0.018174180 0.245081060 0.522683230 H16 H 0.159576030 0.208215990 0.589737320 H17 H 0.101590980 0.219922670 0.243138120 H18 H 0.792979340 0.040537310 0.649065900 H19 H 0.641423660 0.081008760 0.668333250 H20 H 0.777003150 0.041603260 0.353313690 N1 N 0.830279390 0.207235870 -0.002736080 N2 N 0.117063670 0.029724640 0.013785190 N3 N 0.754164290 0.050216240 0.589987660 N4 N 0.069105210 0.231062160 0.478246560 O1 O -0.014663560 0.004113490 0.117133560 O2 O 0.938346620 0.241290410 0.095064760 O3 O 0.881117420 0.015608540 0.508188180 O4 O -0.034231140 0.257251430 0.358885640 #END data_SH1_00025 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.7495 _cell_length_b 34.2982 _cell_length_c 9.6665 _cell_angle_alpha 90.0 _cell_angle_beta 112.8233 _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 0.256435550 1.134759880 0.232773550 C2 C 0.210323060 1.161355950 0.105242530 C3 C 0.219784450 1.201617390 0.152909190 C4 C 0.183464570 1.230328440 0.056127930 C5 C 0.136246950 1.220304250 -0.091943270 C6 C 0.126457330 1.179844950 -0.140708510 C7 C 0.165959410 1.150700240 -0.034488990 C8 C 0.293232980 1.164132610 0.358341880 C9 C 0.270556370 1.203317970 0.307886820 C10 C 0.296970010 1.234129770 0.402587280 C11 C 0.346974990 1.227360420 0.551252340 C12 C 0.370042620 1.188001030 0.602815120 C13 C 0.340625920 1.156548390 0.498716380 C14 C 0.214866010 1.103706190 0.277335830 C15 C 0.239374810 1.065172280 0.261747500 C16 C 0.209343010 1.033089160 0.295736040 C17 C 0.153764640 1.037889030 0.346613680 C18 C 0.128826440 1.076582540 0.362584700 C19 C 0.162205460 1.109431110 0.325315130 C20 C 0.307314980 1.109844660 0.190132260 C21 C 0.295982850 1.068930930 0.208344430 C22 C 0.335892790 1.041490810 0.176344540 C23 C 0.388693180 1.053485480 0.124936500 C24 C 0.400398370 1.094611330 0.106341550 C25 C 0.356964430 1.122360850 0.141591170 C26 C 0.451667490 1.105913690 0.056464880 C27 C 0.495394120 1.078728230 0.020821320 C28 C 0.430581030 1.026975240 0.090879790 C29 C 0.074971320 1.080906720 0.411960200 C30 C 0.041112890 1.048570950 0.449563900 C31 C 0.121492390 1.006455610 0.382606180 C32 C 0.080592630 1.170453250 -0.284351320 C33 C 0.040831390 1.199047840 -0.391605730 C34 C 0.098151020 1.248161620 -0.194492570 C35 C 0.418499290 1.181767180 0.747012280 C36 C 0.448349820 1.212693280 0.852187000 C37 C 0.375420150 1.257445890 0.651782380 H1 H 0.189632550 1.260786890 0.089185230 H2 H 0.159333830 1.120374610 -0.068890600 H3 H 0.280795220 1.263840360 0.367421630 H4 H 0.357210080 1.126998970 0.535207390 H5 H 0.226789470 1.003831250 0.284973300 H6 H 0.144294110 1.138510290 0.336527520 H7 H 0.328422700 1.010578890 0.189087800 H8 H 0.364952730 1.153158360 0.128411090 H9 H 0.136718650 0.976617000 0.374037000 H10 H 0.056023090 1.109576060 0.424245390 H11 H 0.460804930 1.136447180 0.042239340 H12 H 0.425472900 0.995787050 0.101460130 H13 H 0.510288100 1.019464250 0.018009460 H14 H 0.045983680 0.988640710 0.456311100 H15 H 0.442932970 1.272439930 0.863860470 H16 H 0.361226130 1.287653240 0.622890510 H17 H 0.436017210 1.152588000 0.786504990 H18 H 0.026405270 1.258493550 -0.407439200 H19 H 0.102189940 1.278979450 -0.167734680 H20 H 0.072923300 1.140431270 -0.321773800 N1 N 0.069325460 1.011830290 0.430207160 N2 N 0.479851120 1.039083530 0.042710510 N3 N 0.054096740 1.237896990 -0.333057900 N4 N 0.422378160 1.250228420 0.790963230 O1 O 0.541960590 1.085260330 -0.023787600 O2 O -0.006589280 1.048845270 0.493921390 O3 O -0.000889960 1.194228210 -0.520535080 O4 O 0.491192280 1.210705980 0.981352590 #END data_SH1_00026 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.2243 _cell_length_b 21.9945 _cell_length_c 13.2477 _cell_angle_alpha 42.9486 _cell_angle_beta 96.5347 _cell_angle_gamma 73.6081 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.978832770 0.271131420 0.957693970 C2 C 0.966074440 0.377267300 0.835129630 C3 C 0.860276210 0.446889340 0.661142630 C4 C 0.831824120 0.545998350 0.530792720 C5 C 0.907125890 0.580177040 0.567572110 C6 C 1.013748220 0.510540300 0.742373400 C7 C 1.039748790 0.406918710 0.875076800 C8 C 0.869032910 0.287583750 0.835118380 C9 C 0.800844760 0.391976060 0.661135230 C10 C 0.698957850 0.423236860 0.530778570 C11 C 0.660448540 0.352271790 0.567551720 C12 C 0.728623520 0.247081530 0.742349790 C13 C 0.835315040 0.217978850 0.875059280 C14 C 1.165837950 0.175442500 1.080265320 C15 C 1.204103080 0.101803130 1.254249620 C16 C 1.364407380 0.010605550 1.384600140 C17 C 1.493411710 -0.011355380 1.347818960 C18 C 1.455827760 0.062389120 1.173019240 C19 C 1.284992020 0.157330220 1.040316250 C20 C 0.914382100 0.244249250 1.080263200 C21 C 1.050130070 0.143937590 1.254248710 C22 C 1.020193970 0.104799700 1.384602650 C23 C 0.854397260 0.163523100 1.347827050 C24 C 0.717146610 0.264539220 1.173029680 C25 C 0.755258260 0.302285330 1.040320850 C26 C 0.557049250 0.320782160 1.138813650 C27 C 0.516712820 0.284506770 1.269163670 C28 C 0.816979780 0.127702450 1.474722910 C29 C 1.581691330 0.040355110 1.138794070 C30 C 1.752402260 -0.053689800 1.269138270 C31 C 1.657738560 -0.102411410 1.474709030 C32 C 1.086082250 0.544419640 0.776594310 C33 C 1.061673010 0.647234310 0.646248940 C34 C 0.882645920 0.679607520 0.440680720 C35 C 0.690527080 0.178973200 0.776565450 C36 C 0.584613090 0.206522260 0.646212410 C37 C 0.558068120 0.379746380 0.440654700 H1 H 0.752866670 0.599804390 0.399024310 H2 H 1.118884240 0.353911340 1.006200550 H3 H 0.646144110 0.501219440 0.399012040 H4 H 0.887302280 0.139845480 1.006183170 H5 H 1.396418290 -0.045991850 1.516368410 H6 H 1.254625830 0.213250620 0.909189150 H7 H 1.119976520 0.029657260 1.516369560 H8 H 0.654463850 0.377462430 0.909197780 H9 H 1.696926860 -0.161660410 1.608353700 H10 H 1.555047650 0.094710130 1.009143180 H11 H 0.454009110 0.396047050 1.009165790 H12 H 0.911463550 0.053334190 1.608366620 H13 H 0.633600470 0.157772150 1.530190580 H14 H 1.896592630 -0.187931860 1.530164880 H15 H 0.448850820 0.332176180 0.385184780 H16 H 0.501924340 0.456436010 0.307012270 H17 H 0.740614580 0.100511040 0.906213120 H18 H 0.936452030 0.782637160 0.385219300 H19 H 0.805158180 0.736578690 0.307036810 H20 H 1.165638610 0.493215520 0.906243140 N1 N 1.776556360 -0.121039370 1.436418690 N2 N 0.659866440 0.184605980 1.436440620 N3 N 0.955071020 0.709666660 0.478968060 N4 N 0.523938460 0.311394100 0.478936410 O1 O 0.381052280 0.327052350 1.254260750 O2 O 1.873160120 -0.081322300 1.254229250 O3 O 1.118637090 0.685503480 0.661159840 O4 O 0.542579640 0.153342830 0.661112550 #END data_SH1_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 31.5611 _cell_length_b 40.2874 _cell_length_c 13.3413 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249999510 0.362632860 0.458514950 C2 C 0.281699940 0.341696160 0.398559570 C3 C 0.324574060 0.349809680 0.427557940 C4 C 0.357927090 0.333971280 0.383170710 C5 C 0.350147240 0.309430500 0.308173240 C6 C 0.307080540 0.301133530 0.278606330 C7 C 0.273053620 0.318528600 0.327642070 C8 C 0.279349520 0.383566640 0.524837270 C9 C 0.323134850 0.375446750 0.504886670 C10 C 0.354709030 0.391283520 0.556045890 C11 C 0.344171310 0.415828080 0.629122580 C12 C 0.300172820 0.424130320 0.649600450 C13 C 0.268100450 0.406737400 0.593671050 C14 C 0.220650420 0.383559100 0.392170380 C15 C 0.176865380 0.375433860 0.412101150 C16 C 0.145292860 0.391262460 0.360913430 C17 C 0.155831780 0.415809280 0.287844120 C18 C 0.199830020 0.424118110 0.267390680 C19 C 0.231900970 0.406728550 0.323334150 C20 C 0.218298160 0.341700720 0.518483670 C21 C 0.175424970 0.349801630 0.489444570 C22 C 0.142071620 0.333958920 0.533817460 C23 C 0.149851020 0.309421390 0.608823510 C24 C 0.192916130 0.301138720 0.638435760 C25 C 0.226943320 0.318543380 0.589432580 C26 C 0.200099540 0.277332510 0.711149290 C27 C 0.166650060 0.259751240 0.760735530 C28 C 0.117305220 0.292614130 0.656166630 C29 C 0.209691010 0.447931390 0.196477230 C30 C 0.178217420 0.465493890 0.140061900 C31 C 0.125174690 0.432602860 0.233866470 C32 C 0.299896680 0.277330340 0.205884820 C33 C 0.333346230 0.259761790 0.156257070 C34 C 0.382693060 0.292635370 0.260792020 C35 C 0.290313230 0.447937790 0.720532760 C36 C 0.321788960 0.465506060 0.776925560 C37 C 0.374829960 0.432624830 0.683085900 H1 H 0.390425950 0.339612820 0.403613260 H2 H 0.240727610 0.312664260 0.306555940 H3 H 0.387841580 0.385637600 0.542458220 H4 H 0.235115610 0.412603920 0.607936320 H5 H 0.112160330 0.385611650 0.374483710 H6 H 0.264886270 0.412596820 0.309078070 H7 H 0.109573550 0.339590400 0.513344490 H8 H 0.259268460 0.312694050 0.610564360 H9 H 0.091633180 0.427993690 0.244257840 H10 H 0.242336460 0.454301750 0.180690630 H11 H 0.232029500 0.270981990 0.733735200 H12 H 0.084281470 0.297204350 0.638773960 H13 H 0.101516600 0.257451670 0.760745450 H14 H 0.113339040 0.467757590 0.126381250 H15 H 0.386668350 0.467781350 0.790562630 H16 H 0.408371430 0.428021060 0.672673350 H17 H 0.257667950 0.454302190 0.736343650 H18 H 0.398481830 0.257486230 0.156172460 H19 H 0.415717410 0.297237060 0.278149050 H20 H 0.267966010 0.270968640 0.183332920 N1 N 0.136001190 0.455580860 0.165576050 N2 N 0.125548260 0.269643050 0.726465630 N3 N 0.374449490 0.269666080 0.190486560 N4 N 0.364004670 0.455596960 0.751394620 O1 O 0.169162050 0.238403190 0.825518930 O2 O 0.183129980 0.486839190 0.076048240 O3 O 0.330832990 0.238416510 0.091464420 O4 O 0.316878270 0.486853760 0.840927450 #END data_SH1_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 13.206 _cell_length_b 18.7599 _cell_length_c 21.316 _cell_angle_alpha 90.0 _cell_angle_beta 143.8404 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.012635800 0.875002820 0.247812970 C2 C 0.137975600 0.830376860 0.349689370 C3 C 0.313015280 0.848976550 0.422005360 C4 C 0.445826660 0.815431530 0.518068510 C5 C 0.410567230 0.762041630 0.546402600 C6 C 0.234719290 0.743044030 0.474026150 C7 C 0.099412670 0.779957450 0.373800070 C8 C 0.134791810 0.921065060 0.269678520 C9 C 0.311066160 0.904511240 0.373015340 C10 C 0.441466790 0.939584260 0.408549020 C11 C 0.402467060 0.992535860 0.343081580 C12 C 0.225356080 1.009478780 0.238984990 C13 C 0.092699140 0.971010180 0.205237650 C14 C -0.109690460 0.829734970 0.146749750 C15 C -0.285897540 0.845960250 0.074148600 C16 C -0.416423750 0.811479810 -0.021293300 C17 C -0.377621420 0.759483590 -0.048703690 C18 C -0.200578840 0.742879580 0.023965140 C19 C -0.067783300 0.780685000 0.123518200 C20 C -0.112534130 0.918827910 0.225150690 C21 C -0.287639150 0.900513080 0.122157720 C22 C -0.420321750 0.933434680 0.086033840 C23 C -0.384861080 0.985880750 0.150554900 C24 C -0.208948840 1.004589740 0.254298090 C25 C -0.073783060 0.968373040 0.288684930 C26 C -0.176022160 1.055450570 0.316157520 C27 C -0.308818210 1.092049060 0.283292130 C28 C -0.514117240 1.020854060 0.117983290 C29 C -0.164407140 0.692435880 -0.003361570 C30 C -0.294809180 0.654268180 -0.102047860 C31 C -0.504589080 0.722992410 -0.144206490 C32 C 0.201987010 0.691256000 0.502242180 C33 C 0.334926360 0.653947660 0.601609620 C34 C 0.539960310 0.726390820 0.642548520 C35 C 0.188994370 1.060857560 0.176217000 C36 C 0.319258960 1.099689130 0.208439810 C37 C 0.529301600 1.029666960 0.375034450 H1 H 0.578430750 0.828426860 0.573798420 H2 H -0.032523860 0.766491610 0.318821290 H3 H 0.574930060 0.928140190 0.485848790 H4 H -0.040132050 0.982932680 0.127840740 H5 H -0.549841110 0.822692850 -0.077220190 H6 H 0.065001830 0.768996140 0.178714250 H7 H -0.552970750 0.920635900 0.008976140 H8 H 0.058200670 0.981644640 0.365825580 H9 H -0.639830360 0.731986740 -0.203031560 H10 H -0.033078840 0.679686050 0.050148810 H11 H -0.045561410 1.069766080 0.393492380 H12 H -0.648731530 1.010251200 0.041928610 H13 H -0.572506410 1.095307550 0.155844670 H14 H -0.558188750 0.647870770 -0.238042620 H15 H 0.582621620 1.106143390 0.335847490 H16 H 0.664579660 1.020479250 0.451289590 H17 H 0.057615470 1.073871160 0.098613690 H18 H 0.598638250 0.650547410 0.737715180 H19 H 0.674537240 0.737146230 0.701212300 H20 H 0.071577630 0.676718650 0.448958380 N1 N -0.464369870 0.674348170 -0.167916780 N2 N -0.477028430 1.069961180 0.180331070 N3 N 0.503058720 0.676389900 0.667118360 N4 N 0.488898490 1.079213570 0.311810480 O1 O -0.295222870 1.137557100 0.330799110 O2 O -0.278305990 0.608931540 -0.134501780 O3 O 0.321501730 0.607606750 0.634875260 O4 O 0.302586430 1.145843700 0.160122330 #END data_SH1_00029 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.4508 _cell_length_b 8.4588 _cell_length_c 15.7628 _cell_angle_alpha 53.3474 _cell_angle_beta 65.1127 _cell_angle_gamma 101.8033 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.725605080 0.449712230 0.590961240 C2 C 0.789754720 0.503740160 0.463777380 C3 C 0.888609870 0.727675320 0.355688790 C4 C 0.958156240 0.810155970 0.232727690 C5 C 0.932554190 0.673996830 0.211843180 C6 C 0.833207490 0.448445310 0.320163840 C7 C 0.762669710 0.369415410 0.447790320 C8 C 0.798382540 0.666700820 0.543951820 C9 C 0.893894620 0.827452400 0.404786510 C10 C 0.969970000 1.033205280 0.342492650 C11 C 0.954485200 1.088065990 0.415632750 C12 C 0.858555240 0.927123560 0.555725120 C13 C 0.780842390 0.712719020 0.616698010 C14 C 0.638994580 0.441019520 0.616182520 C15 C 0.548846080 0.199442770 0.763780070 C16 C 0.462306130 0.151264540 0.809580520 C17 C 0.461575880 0.340674420 0.710913100 C18 C 0.552022490 0.584261700 0.562201550 C19 C 0.641227080 0.625586610 0.519331540 C20 C 0.675289410 0.187346930 0.739931180 C21 C 0.571070280 0.044106320 0.839554320 C22 C 0.511987200 -0.196009500 0.978980870 C23 C 0.553805160 -0.304056980 1.025395710 C24 C 0.658636000 -0.161021560 0.925735900 C25 C 0.717684040 0.091155970 0.780035950 C26 C 0.698386780 -0.267459960 0.971791990 C27 C 0.640807440 -0.518095760 1.116328910 C28 C 0.497484580 -0.546184110 1.165192170 C29 C 0.550502110 0.766396990 0.467526070 C30 C 0.462463110 0.728732140 0.508199550 C31 C 0.376137830 0.302158680 0.751427670 C32 C 0.809183720 0.317990750 0.298861650 C33 C 0.878367320 0.393741150 0.172572440 C34 C 0.999968430 0.748937080 0.089492410 C35 C 0.844349340 0.981938970 0.625646180 C36 C 0.920781320 1.194422180 0.566680120 C37 C 1.028825630 1.293730240 0.357634630 H1 H 1.032919920 0.977794670 0.149902240 H2 H 0.688222310 0.201618130 0.529740430 H3 H 1.042410520 1.156910020 0.238062390 H4 H 0.708805470 0.590584740 0.721090530 H5 H 0.393594240 -0.028645150 0.919872300 H6 H 0.709389990 0.806109950 0.408842050 H7 H 0.433494110 -0.307544430 1.055918740 H8 H 0.796009610 0.200652280 0.704214290 H9 H 0.305477030 0.126482350 0.859983870 H10 H 0.617409200 0.948322740 0.356619710 H11 H 0.776319370 -0.162624810 0.898484200 H12 H 0.418843690 -0.666099680 1.246531460 H13 H 0.496974650 -0.820574150 1.308490470 H14 H 0.314688020 0.453880350 0.686934390 H15 H 1.067049440 1.491875460 0.385549100 H16 H 1.102525580 1.423570780 0.253853670 H17 H 0.773240530 0.863372490 0.729947750 H18 H 1.023700080 0.673484870 -0.017272360 H19 H 1.075565910 0.914601910 0.003344410 H20 H 0.735457020 0.149890080 0.378807930 N1 N 0.377611800 0.483727570 0.656330420 N2 N 0.538782510 -0.643065660 1.205889780 N3 N 0.973846210 0.617229440 0.072682150 N4 N 1.012176830 1.340798680 0.428846390 O1 O 0.667637340 -0.630986000 1.168832820 O2 O 0.452285150 0.874570920 0.434509250 O3 O 0.865638090 0.294196320 0.142267340 O4 O 0.916855470 1.261025320 0.618154190 #END data_SH1_00030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.4859 _cell_length_b 31.5885 _cell_length_c 8.409 _cell_angle_alpha 90.0 _cell_angle_beta 93.3057 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.451037930 0.871682370 0.456947100 C2 C 0.509718640 0.845022390 0.336793030 C3 C 0.517121370 0.801492980 0.389034220 C4 C 0.566645100 0.772174670 0.299099140 C5 C 0.610894890 0.784807780 0.153624930 C6 C 0.603743420 0.828562260 0.100284990 C7 C 0.550761920 0.858217780 0.199333180 C8 C 0.425729600 0.838729580 0.583367100 C9 C 0.465685910 0.797638990 0.540014200 C10 C 0.451654510 0.763559140 0.636620320 C11 C 0.397404810 0.768813620 0.780223570 C12 C 0.356973220 0.810075100 0.824628760 C13 C 0.373821660 0.844962220 0.718791700 C14 C 0.517801770 0.909022460 0.524266980 C15 C 0.461785630 0.948412700 0.492420950 C16 C 0.507188480 0.985811640 0.542366190 C17 C 0.610022410 0.985698790 0.625985580 C18 C 0.666871470 0.946175500 0.658474970 C19 C 0.615580610 0.907643950 0.603327170 C20 C 0.350901750 0.893955050 0.383316690 C21 C 0.359588600 0.939186610 0.406107000 C22 C 0.278720810 0.965187310 0.349400050 C23 C 0.185884560 0.947411560 0.267718790 C24 C 0.176579970 0.901916850 0.244338730 C25 C 0.263974500 0.875903870 0.306374830 C26 C 0.086330290 0.885028390 0.165046530 C27 C -0.001436210 0.910405140 0.102471580 C28 C 0.101671710 0.972226700 0.207839850 C29 C 0.766423930 0.946419430 0.739562460 C30 C 0.818736680 0.984440580 0.795348330 C31 C 0.659712070 1.022600860 0.679282310 C32 C 0.646876870 0.840463660 -0.040786320 C33 C 0.699892830 0.811408260 -0.140919690 C34 C 0.661885500 0.756475810 0.057959270 C35 C 0.304538190 0.814817360 0.963961940 C36 C 0.287021390 0.780477280 1.070769570 C37 C 0.380977920 0.735430960 0.882393800 H1 H 0.573262580 0.739283580 0.335699750 H2 H 0.544667570 0.890984590 0.161441830 H3 H 0.480902270 0.732363180 0.606754310 H4 H 0.344223220 0.875969130 0.749971290 H5 H 0.466776280 1.015825710 0.519937940 H6 H 0.656785440 0.877865150 0.626465840 H7 H 0.283291700 0.999261890 0.364963880 H8 H 0.258429300 0.841905900 0.290068520 H9 H 0.623184660 1.053445060 0.660318990 H10 H 0.809406930 0.917178410 0.764363590 H11 H 0.078605690 0.851210450 0.147006460 H12 H 0.101848340 1.006383990 0.219843870 H13 H -0.045994680 0.973065900 0.087979110 H14 H 0.792294040 1.048737080 0.796255210 H15 H 0.318000130 0.716659850 1.090853230 H16 H 0.408407110 0.703623680 0.858706110 H17 H 0.274136330 0.845390010 0.998113850 H18 H 0.739997490 0.748273740 -0.147634420 H19 H 0.670842380 0.723284690 0.088485070 H20 H 0.641985070 0.872946880 -0.081570510 N1 N 0.756490610 1.021555850 0.757660000 N2 N 0.015305540 0.954650030 0.131463880 N3 N 0.702785870 0.769240230 -0.078302670 N4 N 0.329663620 0.741287370 1.016704020 O1 O -0.084503360 0.899098920 0.030957590 O2 O 0.905864460 0.988497310 0.867611340 O3 O 0.740710380 0.818243440 -0.267015770 O4 O 0.242163890 0.780893120 1.196106310 #END data_SH1_00031 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2888 _cell_length_b 30.0173 _cell_length_c 15.9004 _cell_angle_alpha 90.0 _cell_angle_beta 126.7227 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.908259440 0.376157220 0.048797000 C2 C 0.772573250 0.416288180 -0.012209280 C3 C 0.866565660 0.456898990 0.046016800 C4 C 0.770935640 0.496800360 0.005739000 C5 C 0.578107700 0.498085010 -0.093952500 C6 C 0.482584570 0.457346820 -0.153006190 C7 C 0.589594690 0.416175100 -0.107132560 C8 C 1.089749340 0.398188820 0.148069320 C9 C 1.060788960 0.445816620 0.144157490 C10 C 1.205135430 0.472024680 0.225135840 C11 C 1.384206170 0.452088050 0.313351220 C12 C 1.414392770 0.404174830 0.317833350 C13 C 1.257788720 0.378043500 0.230526090 C14 C 0.806155520 0.340699460 0.071770360 C15 C 0.804254120 0.298283300 0.028232310 C16 C 0.719938260 0.261920080 0.039724670 C17 C 0.634030910 0.266110710 0.094883540 C18 C 0.635409260 0.308694860 0.138921490 C19 C 0.726040900 0.345981700 0.124650170 C20 C 0.964526020 0.349455400 -0.012470970 C21 C 0.901223240 0.303645160 -0.023355020 C22 C 0.936712360 0.273906100 -0.075606440 C23 C 1.036432310 0.288363750 -0.119245640 C24 C 1.100581220 0.334417770 -0.108599550 C25 C 1.059663900 0.364426430 -0.052830320 C26 C 1.197019810 0.348074120 -0.151172320 C27 C 1.239025190 0.318700930 -0.206932000 C28 C 1.076160060 0.259704440 -0.172907430 C29 C 0.551815960 0.312390460 0.192207610 C30 C 0.460949620 0.275666000 0.207191870 C31 C 0.546771290 0.230421940 0.108867970 C32 C 0.295793810 0.458961900 -0.249479290 C33 C 0.187014670 0.499610980 -0.296387450 C34 C 0.474548790 0.537523710 -0.138438220 C35 C 1.588380830 0.385204930 0.403630200 C36 C 1.745864890 0.410663060 0.491239520 C37 C 1.535175770 0.477003850 0.397463740 H1 H 0.838305510 0.527774410 0.047909580 H2 H 0.520679430 0.385460420 -0.150051890 H3 H 1.187023150 0.507877830 0.224102150 H4 H 1.277683840 0.342258110 0.232503140 H5 H 0.716582590 0.229690960 0.007760860 H6 H 0.728429650 0.378003230 0.156947650 H7 H 0.890675440 0.239317340 -0.084863250 H8 H 1.106438910 0.398896830 -0.044107020 H9 H 0.539148630 0.197498650 0.078711470 H10 H 0.552072430 0.343931790 0.225291960 H11 H 1.245377830 0.382275990 -0.143694000 H12 H 1.033687310 0.224858080 -0.184556790 H13 H 1.198665510 0.252997280 -0.252360160 H14 H 0.403475060 0.209004980 0.170971560 H15 H 1.811870070 0.475869910 0.540702970 H16 H 1.525277130 0.512882730 0.400707220 H17 H 1.612334140 0.349578410 0.407745370 H18 H 0.218553030 0.566785710 -0.264343020 H19 H 0.534395630 0.569422850 -0.099954710 H20 H 0.223378930 0.428836400 -0.294073420 N1 N 0.467092080 0.235323200 0.161106840 N2 N 1.170198750 0.274217240 -0.213164640 N3 N 0.293327630 0.537746880 -0.232352150 N4 N 1.702078700 0.457364000 0.479428480 O1 O 1.322534230 0.326946160 -0.247576260 O2 O 0.382997740 0.274981400 0.252481370 O3 O 0.022478660 0.505059420 -0.380432590 O4 O 1.904803680 0.397655080 0.570632250 #END data_SH1_00032 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.197 _cell_length_b 15.6112 _cell_length_c 28.7693 _cell_angle_alpha 90.0 _cell_angle_beta 44.8532 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174877190 0.749996740 0.412568800 C2 C 0.326819240 0.818649960 0.371000710 C3 C 0.244263690 0.902589300 0.387092750 C4 C 0.355198360 0.973306780 0.355636850 C5 C 0.552616320 0.963718060 0.306910120 C6 C 0.636697220 0.879437860 0.290457910 C7 C 0.513723450 0.806989550 0.325013700 C8 C -0.003239130 0.803695710 0.454109990 C9 C 0.042158100 0.893433160 0.437986400 C10 C -0.096619720 0.952836810 0.469414170 C11 C -0.286181910 0.925713570 0.518142110 C12 C -0.332927510 0.835504260 0.534626760 C13 C -0.181610670 0.775482260 0.500099980 C14 C 0.189235360 0.681312300 0.371013930 C15 C 0.207427210 0.597390720 0.387124100 C16 C 0.222343930 0.526652620 0.355678260 C17 C 0.219814350 0.536203180 0.306956260 C18 C 0.201532930 0.620465900 0.290488100 C19 C 0.186292610 0.692938180 0.325023360 C20 C 0.186739610 0.696331810 0.454144710 C21 C 0.205905890 0.606587800 0.438026250 C22 C 0.218950140 0.547211400 0.469471960 C23 C 0.213551540 0.574370250 0.518203180 C24 C 0.194282990 0.664584690 0.534684880 C25 C 0.181051380 0.724576000 0.500151310 C26 C 0.189226630 0.690203630 0.581951360 C27 C 0.202210340 0.631452970 0.616828080 C28 C 0.226208690 0.517065870 0.551544210 C29 C 0.199221210 0.629003930 0.243228900 C30 C 0.214234690 0.557646890 0.208342500 C31 C 0.234376610 0.466846010 0.273614760 C32 C 0.828047350 0.870862560 0.243185070 C33 C 0.952650470 0.942195930 0.208280240 C34 C 0.671486830 1.033051200 0.273543250 C35 C -0.516968620 0.809920820 0.581899380 C36 C -0.669410450 0.868704050 0.616771690 C37 C -0.432155860 0.983047520 0.551474920 H1 H 0.296644070 1.037057710 0.366824210 H2 H 0.573949900 0.743639970 0.313391690 H3 H -0.066212310 1.020619700 0.458204620 H4 H -0.213819770 0.707941310 0.511744450 H5 H 0.236160670 0.462913550 0.366876130 H6 H 0.172574350 0.756279210 0.313385180 H7 H 0.233436060 0.479425020 0.458264860 H8 H 0.166597370 0.792119210 0.511803090 H9 H 0.248438640 0.401796690 0.282752750 H10 H 0.185660390 0.691428040 0.230608830 H11 H 0.174926540 0.757190370 0.594585500 H12 H 0.240850280 0.448716350 0.542396630 H13 H 0.230153210 0.501997540 0.621325090 H14 H 0.242344610 0.426554360 0.203829320 H15 H -0.715222950 0.998171940 0.621256300 H16 H -0.410142010 1.051394320 0.542322770 H17 H -0.553267730 0.742938790 0.594535710 H18 H 0.942707030 1.073290790 0.203733910 H19 H 0.620926690 1.098109730 0.282667590 H20 H 0.892042220 0.808426830 0.230573010 N1 N 0.231584930 0.477712690 0.228011950 N2 N 0.220767860 0.544414690 0.597151650 N3 N 0.856689080 1.022148370 0.227930490 N4 N -0.609179490 0.955733160 0.597090790 O1 O 0.199377620 0.646550630 0.659207720 O2 O 0.213899680 0.557429570 0.165956600 O3 O 1.122543600 0.942380220 0.165893570 O4 O -0.836106940 0.853639990 0.659150780 #END data_SH1_00033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.8372 _cell_length_b 18.191 _cell_length_c 18.3102 _cell_angle_alpha 95.5127 _cell_angle_beta 50.8062 _cell_angle_gamma 49.821 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321536000 0.834290100 0.045159890 C2 C 0.150928960 1.011435840 0.138301580 C3 C 0.246142430 0.982177120 0.014012880 C4 C 0.122018880 1.122888360 0.069497640 C5 C -0.101675260 1.298459930 0.250543960 C6 C -0.198628880 1.328929700 0.376395960 C7 C -0.060925400 1.176236340 0.311282790 C8 C 0.524321750 0.700766660 -0.145572360 C9 C 0.474773420 0.791947630 -0.159809340 C10 C 0.633130620 0.697621040 -0.319088920 C11 C 0.847186540 0.508956490 -0.470858420 C12 C 0.898253190 0.416278950 -0.457532030 C13 C 0.725702130 0.521747450 -0.286752970 C14 C 0.432238450 0.770004710 0.051693840 C15 C 0.360114100 0.755615390 0.137437200 C16 C 0.438892560 0.700318810 0.157386500 C17 C 0.592496440 0.656973610 0.093109710 C18 C 0.665845270 0.671126080 0.006662710 C19 C 0.577909200 0.730024930 -0.011057050 C20 C 0.178584360 0.855002760 0.136262680 C21 C 0.204784970 0.807669080 0.189227730 C22 C 0.091635020 0.816694060 0.273175520 C23 C -0.052224790 0.873057110 0.308103820 C24 C -0.079418520 0.920901110 0.255179920 C25 C 0.043516420 0.909103670 0.167121430 C26 C -0.219191880 0.975340900 0.289664890 C27 C -0.342892340 0.987926430 0.377149740 C28 C -0.170779830 0.884682870 0.392647360 C29 C 0.814672390 0.628807960 -0.055121220 C30 C 0.903960960 0.569987610 -0.038681140 C31 C 0.677592340 0.600304370 0.109706180 C32 C -0.415416380 1.499497040 0.551434820 C33 C -0.554980260 1.653064900 0.618668980 C34 C -0.234793880 1.445671420 0.313906860 C35 C 1.106077680 0.233527500 -0.605332200 C36 C 1.279881020 0.126342500 -0.776358560 C37 C 1.013649530 0.406892750 -0.635267900 H1 H 0.189640170 1.104464560 -0.021219050 H2 H -0.130443450 1.196417620 0.403244190 H3 H 0.600098210 0.762937300 -0.333288460 H4 H 0.760783920 0.454912740 -0.274301310 H5 H 0.387312920 0.688405880 0.221314200 H6 H 0.630716280 0.741393770 -0.075158630 H7 H 0.108425380 0.781869320 0.314306250 H8 H 0.025329950 0.944240030 0.126672870 H9 H 0.632084560 0.585930800 0.172266160 H10 H 0.870338940 0.638874180 -0.119667530 H11 H -0.240618650 1.011250330 0.250831980 H12 H -0.160552070 0.851650370 0.436639440 H13 H -0.391185890 0.946295160 0.485842880 H14 H 0.883357920 0.519018940 0.060729430 H15 H 1.334456990 0.155899100 -0.895709980 H16 H 0.990149360 0.464824990 -0.657266710 H17 H 1.145796230 0.163256050 -0.596848390 H18 H -0.540985920 1.716385440 0.530167630 H19 H -0.176198480 1.435295090 0.229491830 H20 H -0.489177960 1.523634650 0.646184140 N1 N 0.821890340 0.560408300 0.047993710 N2 N -0.304958450 0.938150310 0.423826130 N3 N -0.444675940 1.609322070 0.484905950 N4 N 1.213491060 0.229614930 -0.775786790 O1 O -0.470311640 1.033948580 0.414366310 O2 O 1.035273470 0.529285840 -0.087751740 O3 O -0.747305370 1.808817160 0.769344160 O4 O 1.468300560 -0.034709620 -0.915162000 #END data_SH1_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 14.538 _cell_length_b 14.5379 _cell_length_c 13.846 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.820702640 0.320800160 0.250005480 C2 C 0.833592940 0.225854110 0.296355820 C3 C 0.855861640 0.235386050 0.397559550 C4 C 0.870252090 0.158921630 0.452866560 C5 C 0.863165010 0.069826270 0.410104020 C6 C 0.840773150 0.059698460 0.308292350 C7 C 0.826247240 0.142399360 0.253180470 C8 C 0.837990510 0.385558680 0.335544590 C9 C 0.858548440 0.333178110 0.421557870 C10 C 0.876254990 0.377541430 0.506515650 C11 C 0.874299420 0.475693640 0.509702440 C12 C 0.853661180 0.528869130 0.423420920 C13 C 0.835511350 0.478850160 0.335736090 C14 C 0.885458180 0.338048700 0.164456700 C15 C 0.833078220 0.358586200 0.078438610 C16 C 0.877441700 0.376250240 -0.006528560 C17 C 0.975593570 0.374292040 -0.009714700 C18 C 1.028768130 0.353679420 0.076573320 C19 C 0.978748510 0.335554490 0.164263240 C20 C 0.725757030 0.333716470 0.203661690 C21 C 0.735287470 0.355930150 0.102444180 C22 C 0.658822840 0.370309730 0.047134360 C23 C 0.569729960 0.363245920 0.089903450 C24 C 0.559603840 0.340915660 0.191729090 C25 C 0.642304240 0.326421310 0.246849800 C26 C 0.472997820 0.334230890 0.232430190 C27 C 0.389920940 0.348409730 0.178740530 C28 C 0.490029710 0.377081340 0.037348130 C29 C 1.123801290 0.351965330 0.072701720 C30 C 1.174778090 0.369810810 -0.013884580 C31 C 1.024045030 0.391649680 -0.093713890 C32 C 0.834087760 -0.026907760 0.267591890 C33 C 0.848309760 -0.109984700 0.321270420 C34 C 0.877040680 -0.009873110 0.462649160 C35 C 0.851935660 0.623902500 0.427297690 C36 C 0.869816390 0.674877840 0.513877490 C37 C 0.891681520 0.524143760 0.593696850 H1 H 0.887065370 0.164220230 0.529041420 H2 H 0.809482770 0.136178700 0.177147560 H3 H 0.891875680 0.339793870 0.572130250 H4 H 0.819995580 0.517357260 0.270672300 H5 H 0.839694270 0.391852300 -0.072148110 H6 H 1.017254610 0.320045930 0.229330150 H7 H 0.664119110 0.387080790 -0.029050480 H8 H 0.636086370 0.309718160 0.322897920 H9 H 0.990032660 0.407598610 -0.161314480 H10 H 1.164027100 0.336704600 0.136511280 H11 H 0.464698430 0.317645230 0.308147830 H12 H 0.491130250 0.393967620 -0.038875300 H13 H 0.349099450 0.380217430 0.040410860 H14 H 1.151317800 0.402139780 -0.156463230 H15 H 0.902198240 0.651415730 0.656442610 H16 H 0.907652880 0.490130070 0.661290800 H17 H 0.836650440 0.664130460 0.363495840 H18 H 0.880212080 -0.150803330 0.459578910 H19 H 0.893974570 -0.008770580 0.538860560 H20 H 0.817455190 -0.035209590 0.191885810 N1 N 1.116393810 0.389346750 -0.094616990 N2 N 0.407110610 0.369982290 0.079454770 N3 N 0.869937990 -0.092793850 0.420543360 N4 N 0.889366780 0.616492310 0.594604730 O1 O 0.310322070 0.344350620 0.206745250 O2 O 1.258045080 0.370191270 -0.025851380 O3 O 0.844251120 -0.189584300 0.293263710 O4 O 0.870219280 0.758142400 0.525840240 #END data_SH1_00035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.369 _cell_length_b 41.3787 _cell_length_c 14.645 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.987320600 0.629204610 0.597313690 C2 C 1.077356100 0.648702310 0.535112390 C3 C 1.054667470 0.640520600 0.440556470 C4 C 1.124865780 0.655163960 0.373341520 C5 C 1.220491250 0.678527670 0.397106800 C6 C 1.243857100 0.686885600 0.492128910 C7 C 1.167317940 0.670773580 0.560346290 C8 C 0.910807670 0.609016990 0.528181440 C9 C 0.952678530 0.616221580 0.436311770 C10 C 0.896860420 0.600843010 0.363853340 C11 C 0.797190660 0.577683410 0.379494600 C12 C 0.754551420 0.570308290 0.471770790 C13 C 0.816450060 0.587168290 0.545748180 C14 C 1.059456850 0.608654400 0.667934530 C15 C 1.019321080 0.617259210 0.759228130 C16 C 1.071843660 0.601821190 0.832811830 C17 C 1.166337960 0.577205710 0.818912410 C18 C 1.207197670 0.568415340 0.727224730 C19 C 1.148941150 0.585405340 0.652012330 C20 C 0.901674090 0.650453280 0.658027080 C21 C 0.922708600 0.642854970 0.753161800 C22 C 0.855862730 0.659043130 0.819252700 C23 C 0.765391210 0.683441930 0.793742710 C24 C 0.743711760 0.691219480 0.698129780 C25 C 0.816547050 0.673465090 0.631145460 C26 C 0.655880370 0.714895050 0.674165440 C27 C 0.582523770 0.732819030 0.739844980 C28 C 0.695139100 0.700583240 0.857754680 C29 C 1.298774780 0.544539670 0.714520500 C30 C 1.357827770 0.527370220 0.788510850 C31 C 1.222647560 0.560794560 0.890868390 C32 C 1.336709050 0.709542840 0.514402490 C33 C 1.413817920 0.725825900 0.447477600 C34 C 1.294328440 0.694087450 0.331904210 C35 C 0.657939030 0.547840180 0.486162970 C36 C 0.595218350 0.530820580 0.413419320 C37 C 0.737364780 0.561404730 0.308730960 H1 H 1.109686350 0.649444520 0.301813270 H2 H 1.183404210 0.676702480 0.631565240 H3 H 0.926564180 0.605822030 0.294192150 H4 H 0.785909920 0.581978340 0.615028890 H5 H 1.043350990 0.607835860 0.902073170 H6 H 1.178234750 0.579175220 0.583146810 H7 H 0.869894880 0.653791580 0.891183250 H8 H 0.801634890 0.678936170 0.559507090 H9 H 1.197960990 0.565774490 0.961380670 H10 H 1.329850080 0.537812540 0.646563160 H11 H 0.639023270 0.720870600 0.603200130 H12 H 0.705159590 0.696376660 0.930445160 H13 H 0.559649370 0.735851770 0.879155640 H14 H 1.352052040 0.525846840 0.928896020 H15 H 0.600572410 0.527926300 0.273198020 H16 H 0.763048000 0.565390550 0.237893510 H17 H 0.625492530 0.542174200 0.554570060 H18 H 1.437269980 0.727244990 0.308007660 H19 H 1.283386320 0.689348290 0.259543020 H20 H 1.354860310 0.715938950 0.584913770 N1 N 1.311304350 0.537741460 0.875788810 N2 N 0.610680020 0.723413380 0.831809490 N3 N 1.383630450 0.715965870 0.356218000 N4 N 0.643849140 0.539739880 0.325439600 O1 O 0.502906670 0.754094400 0.726810090 O2 O 1.439095460 0.506013220 0.785574240 O3 O 1.497939520 0.746099060 0.458998380 O4 O 0.509473220 0.510629180 0.417870960 #END data_SH1_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 20.9038 _cell_length_b 10.4102 _cell_length_c 14.6315 _cell_angle_alpha 90.0 _cell_angle_beta 100.8392 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.742945830 0.006940630 0.821802300 C2 C 0.701877250 -0.082229120 0.871115600 C3 C 0.716288870 -0.060096840 0.970351190 C4 C 0.684965600 -0.129677670 1.027763050 C5 C 0.638052680 -0.224108340 0.989147710 C6 C 0.623293950 -0.246908420 0.889335670 C7 C 0.657624630 -0.171057890 0.831869970 C8 C 0.782344740 0.082343580 0.903472420 C9 C 0.765558550 0.040682340 0.990163970 C10 C 0.795109020 0.095623160 1.072054030 C11 C 0.842528750 0.194171360 1.071369700 C12 C 0.859670910 0.236593180 0.984383510 C13 C 0.827146020 0.175647680 0.900032910 C14 C 0.785658510 -0.065430240 0.764401530 C15 C 0.770579000 -0.024982120 0.668289910 C16 C 0.803142680 -0.077644530 0.604759420 C17 C 0.852018900 -0.172594350 0.633909400 C18 C 0.867460170 -0.213770410 0.730528390 C19 C 0.831756710 -0.155349710 0.794711150 C20 C 0.701885660 0.093066370 0.748213610 C21 C 0.719280280 0.072067520 0.658376600 C22 C 0.688459100 0.139313740 0.582594430 C23 C 0.639101450 0.230167050 0.592754940 C24 C 0.621337500 0.251813120 0.682955670 C25 C 0.655268420 0.178548380 0.760601640 C26 C 0.573461120 0.340016460 0.692030160 C27 C 0.539160910 0.413803230 0.615575570 C28 C 0.606326820 0.300832670 0.518445520 C29 C 0.914885560 -0.305788040 0.758029480 C30 C 0.950919250 -0.365010450 0.695173260 C31 C 0.886489930 -0.229063860 0.572603200 C32 C 0.577781370 -0.338602840 0.852656330 C33 C 0.543133380 -0.415012500 0.908727550 C34 C 0.604914470 -0.297279380 1.043971180 C35 C 0.905656590 0.332116190 0.984497010 C36 C 0.938534550 0.393877830 1.067723700 C37 C 0.873947620 0.253078120 1.152152830 H1 H 0.694913140 -0.114895820 1.102529850 H2 H 0.647244370 -0.186736780 0.757276210 H3 H 0.783363920 0.066054380 1.138099440 H4 H 0.839310700 0.206041830 0.834501040 H5 H 0.792728680 -0.048923850 0.532162650 H6 H 0.842610450 -0.184874320 0.867048600 H7 H 0.700624740 0.125317190 0.514362040 H8 H 0.642670930 0.193429200 0.828406900 H9 H 0.878173150 -0.204165220 0.499407530 H10 H 0.926753850 -0.337101550 0.829773810 H11 H 0.559870850 0.356852350 0.758852060 H12 H 0.616421450 0.290867460 0.448806770 H13 H 0.536332420 0.436977790 0.475202620 H14 H 0.957222390 -0.359012770 0.556570460 H15 H 0.941135520 0.388156240 1.208955760 H16 H 0.864192840 0.227478900 1.220004720 H17 H 0.918768050 0.364391690 0.920138980 H18 H 0.536988390 -0.438617370 1.046444710 H19 H 0.612850860 -0.286687650 1.118936810 H20 H 0.566435300 -0.356324680 0.778466140 N1 N 0.932216080 -0.318150950 0.601953190 N2 N 0.560094170 0.385645400 0.530015700 N3 N 0.561032000 -0.385459190 1.005763780 N4 N 0.918355470 0.345547840 1.149448380 O1 O 0.496335370 0.493769660 0.615280540 O2 O 0.993537100 -0.446657080 0.711395740 O3 O 0.502213190 -0.498111870 0.884266100 O4 O 0.979662040 0.478630440 1.076256620 #END data_SH1_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 47.9616 _cell_length_b 10.0913 _cell_length_c 15.1181 _cell_angle_alpha 90.0 _cell_angle_beta 59.4461 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128154400 0.254239810 0.449779700 C2 C 0.148425780 0.164958680 0.477695890 C3 C 0.140992950 0.191788820 0.581337810 C4 C 0.156403430 0.122928410 0.621897660 C5 C 0.179828030 0.024606820 0.561355680 C6 C 0.187432980 -0.002939260 0.456985730 C7 C 0.170523390 0.072322590 0.417851280 C8 C 0.108355120 0.334910580 0.548541750 C9 C 0.116454800 0.295849660 0.624721680 C10 C 0.101546200 0.355558930 0.718884790 C11 C 0.077983360 0.456475320 0.741412550 C12 C 0.069708080 0.496304900 0.665119230 C13 C 0.086106550 0.430361430 0.567099010 C14 C 0.148710170 0.340491330 0.354795790 C15 C 0.140326110 0.314771940 0.277134780 C16 C 0.155810780 0.381332100 0.185824940 C17 C 0.180250030 0.476174680 0.167747300 C18 C 0.188814740 0.502584700 0.245557530 C19 C 0.171789080 0.429828520 0.340434560 C20 C 0.107129230 0.176563220 0.418079490 C21 C 0.114865480 0.214389490 0.315883940 C22 C 0.098892530 0.156916670 0.272447660 C23 C 0.074586640 0.059531590 0.328551310 C24 C 0.066670250 0.020965110 0.431443090 C25 C 0.084192240 0.084472920 0.473746530 C26 C 0.043092100 -0.073466560 0.485108240 C27 C 0.025402820 -0.137748930 0.444284830 C28 C 0.057671970 -0.001840660 0.288344200 C29 C 0.212517570 0.594644390 0.227272650 C30 C 0.229723200 0.667994840 0.133347140 C31 C 0.196689550 0.546393340 0.076783890 C32 C 0.210161470 -0.098357070 0.399005830 C33 C 0.227234960 -0.174240550 0.436624220 C34 C 0.196153520 -0.048016080 0.598499700 C35 C 0.046851630 0.594140050 0.687728020 C36 C 0.030282180 0.660877870 0.784824940 C37 C 0.062149770 0.520202440 0.835411380 H1 H 0.151256300 0.141205550 0.699538240 H2 H 0.175881230 0.053118730 0.340173060 H3 H 0.107197540 0.328020600 0.777433540 H4 H 0.080246740 0.458772430 0.509253240 H5 H 0.149962840 0.363822670 0.126243880 H6 H 0.177855990 0.448211780 0.399348680 H7 H 0.104251280 0.183591530 0.195811760 H8 H 0.078609980 0.056967900 0.550388710 H9 H 0.191868490 0.533029360 0.014665350 H10 H 0.219072980 0.615046240 0.284677040 H11 H 0.037015600 -0.102883030 0.561735190 H12 H 0.061996980 0.020821880 0.212305690 H13 H 0.022664160 -0.137602290 0.312793580 H14 H 0.231491790 0.686014330 -0.005000520 H15 H 0.028608920 0.660957210 0.923560680 H16 H 0.066812760 0.496828030 0.896683880 H17 H 0.040516340 0.624520380 0.631490500 H18 H 0.229915920 -0.192633090 0.567663200 H19 H 0.192004560 -0.034025420 0.675351140 H20 H 0.215999440 -0.119631540 0.321246150 N1 N 0.219571470 0.635039220 0.061860860 N2 N 0.034931270 -0.093144440 0.342848040 N3 N 0.218073970 -0.139906350 0.539832840 N4 N 0.040084490 0.614789540 0.854506410 O1 O 0.004232820 -0.221876630 0.484247720 O2 O 0.250952060 0.751065740 0.108787160 O3 O 0.247643720 -0.260358710 0.392789160 O4 O 0.009821380 0.748050950 0.813246310 #END data_SH1_00038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 56.4326 _cell_length_b 8.9569 _cell_length_c 41.5529 _cell_angle_alpha 90.0 _cell_angle_beta 156.9486 _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 0.071250520 0.772874520 0.698302700 C2 C 0.108060670 0.825311180 0.773481920 C3 C 0.073527260 0.805625970 0.759546800 C4 C 0.097932420 0.845416930 0.819004790 C5 C 0.157597310 0.906397460 0.894750720 C6 C 0.192624740 0.926528470 0.909213190 C7 C 0.164860900 0.882837690 0.844624880 C8 C 0.012014630 0.721153880 0.639956150 C9 C 0.014716650 0.741837810 0.677786840 C10 C -0.033540900 0.702809880 0.636226820 C11 C -0.086479570 0.641633790 0.555426930 C12 C -0.089524970 0.620495900 0.516959280 C13 C -0.037479080 0.663409990 0.563325190 C14 C 0.062112050 0.895053010 0.661484230 C15 C 0.085951090 0.847064980 0.660594100 C16 C 0.082488590 0.939407620 0.630169490 C17 C 0.055233570 1.083167060 0.599354600 C18 C 0.031139090 1.132218310 0.600048380 C19 C 0.035908270 1.030765150 0.632758400 C20 C 0.102831160 0.649977440 0.718311210 C21 C 0.110886880 0.696998780 0.695394000 C22 C 0.138236690 0.603926030 0.707969580 C23 C 0.158740290 0.460362210 0.743804210 C24 C 0.150786310 0.412274120 0.767022820 C25 C 0.121696760 0.514468510 0.752481680 C26 C 0.170816880 0.273011120 0.801694740 C27 C 0.199864810 0.169805070 0.816640890 C28 C 0.186718590 0.361694120 0.757935790 C29 C 0.004829620 1.271663420 0.570051280 C30 C -0.000321180 1.374151620 0.537271790 C31 C 0.050508650 1.181125250 0.567847690 C32 C 0.250366890 0.985702450 0.982787080 C33 C 0.278746110 1.029828280 1.047769070 C34 C 0.184517640 0.948584110 0.957028050 C35 C -0.141009530 0.561144110 0.438681820 C36 C -0.193241130 0.517792750 0.391596210 C37 C -0.136622340 0.600209350 0.510568440 H1 H 0.072933320 0.831762450 0.810056330 H2 H 0.190309550 0.897032210 0.854324590 H3 H -0.032650550 0.717217930 0.663270820 H4 H -0.038933260 0.648461080 0.535623210 H5 H 0.100055550 0.906017450 0.628814670 H6 H 0.018191270 1.065444540 0.633777900 H7 H 0.144827710 0.636588760 0.691297300 H8 H 0.115372600 0.480503310 0.769400020 H9 H 0.067231160 1.153810120 0.564945990 H10 H -0.013245750 1.309246370 0.570280870 H11 H 0.165119610 0.236134780 0.819198270 H12 H 0.194497150 0.388273010 0.742552290 H13 H 0.226018820 0.155780760 0.801891780 H14 H 0.021376230 1.386734510 0.516303390 H15 H -0.222343590 0.512906730 0.402258150 H16 H -0.138290530 0.612053480 0.534422770 H17 H -0.143742140 0.544953120 0.409491610 H18 H 0.260081760 1.036258570 1.072943000 H19 H 0.161731790 0.937519320 0.951523870 H20 H 0.276822360 1.001144180 0.994175370 N1 N 0.024640460 1.315696150 0.539264520 N2 N 0.205564720 0.227332670 0.791753080 N3 N 0.240717570 1.005662410 1.027661470 N4 N -0.185818980 0.542921710 0.434675450 O1 O 0.219273620 0.044892270 0.846653220 O2 O -0.022452310 1.499153750 0.509313330 O3 O 0.329080100 1.082924640 1.114825610 O4 O -0.240847730 0.464635560 0.322492980 #END data_SH1_00039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.5331 _cell_length_b 14.4796 _cell_length_c 27.4828 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.429169660 0.930386240 0.375672860 C2 C 0.524131420 0.917544850 0.352287760 C3 C 0.514545940 0.894801860 0.301350870 C4 C 0.591014200 0.880371030 0.273467820 C5 C 0.680166720 0.887886410 0.294942280 C6 C 0.690348590 0.910756860 0.346184850 C7 C 0.607641190 0.925305600 0.373973190 C8 C 0.364342910 0.912545550 0.332652420 C9 C 0.416702450 0.891746630 0.289326610 C10 C 0.372279450 0.873544500 0.246587160 C11 C 0.274085890 0.875222950 0.245038870 C12 C 0.220931250 0.896101230 0.288500160 C13 C 0.271013560 0.914773850 0.332609120 C14 C 0.412190630 0.865624150 0.418909580 C15 C 0.391596100 0.918462210 0.462155790 C16 C 0.374144060 0.874171160 0.505059880 C17 C 0.376379590 0.775640370 0.506855700 C18 C 0.397051180 0.722003760 0.463475010 C19 C 0.414945500 0.771965420 0.419187850 C20 C 0.416036330 1.025842460 0.398843260 C21 C 0.393954230 1.016569660 0.449868980 C22 C 0.379418520 1.093498030 0.477593500 C23 C 0.386189240 1.182818450 0.455867910 C24 C 0.408385600 1.192687530 0.404534560 C25 C 0.423053680 1.109499250 0.376917460 C26 C 0.414786370 1.279517330 0.383855930 C27 C 0.400431270 1.363079460 0.410751140 C28 C 0.372185820 1.262987280 0.482198030 C29 C 0.399034610 0.626606020 0.465610210 C30 C 0.381421250 0.575680210 0.509343070 C31 C 0.359244330 0.727242300 0.549279920 C32 C 0.777009970 0.917854680 0.366622770 C33 C 0.860094270 0.903617200 0.339555700 C34 C 0.759872640 0.873991240 0.268447650 C35 C 0.125857440 0.897554970 0.286602780 C36 C 0.074818900 0.879153780 0.243050610 C37 C 0.225574900 0.857338570 0.202786690 H1 H 0.585676060 0.863205780 0.235127160 H2 H 0.613901670 0.942423930 0.412241870 H3 H 0.410010060 0.857734030 0.213537650 H4 H 0.232522820 0.930474890 0.365381800 H5 H 0.358504670 0.912259310 0.538054860 H6 H 0.430494090 0.733117230 0.386472830 H7 H 0.362741290 1.088403090 0.515996130 H8 H 0.439660590 1.115519800 0.338581940 H9 H 0.343270560 0.761586380 0.583280480 H10 H 0.414341460 0.586034930 0.433532160 H11 H 0.431270320 1.287628640 0.345682910 H12 H 0.355381670 1.262104780 0.520611980 H13 H 0.368653090 1.404466020 0.480381490 H14 H 0.349174650 0.599649180 0.581148310 H15 H 0.098220560 0.846202590 0.171275140 H16 H 0.259569200 0.841158630 0.168742980 H17 H 0.085644510 0.913015250 0.318741220 H18 H 0.900861560 0.871210940 0.269913000 H19 H 0.758732220 0.856716450 0.230086220 H20 H 0.785352310 0.934845220 0.404725740 N1 N 0.361806040 0.634530870 0.549914010 N2 N 0.379009690 1.346111490 0.460818240 N3 N 0.842847700 0.881502730 0.289595060 N4 N 0.133188450 0.859401880 0.202382210 O1 O 0.404239110 1.442911460 0.396484270 O2 O 0.381285670 0.492118840 0.515534940 O3 O 0.939739920 0.908013240 0.353608030 O4 O -0.008485280 0.878474740 0.237076350 #END data_SH1_00040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3781 _cell_length_b 31.5025 _cell_length_c 21.2342 _cell_angle_alpha 90.0 _cell_angle_beta 107.8107 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322650180 0.875099980 0.063321680 C2 C 0.287175910 0.843725600 0.107452300 C3 C 0.312901110 0.800789780 0.094127580 C4 C 0.288089390 0.767694240 0.128153730 C5 C 0.236725010 0.775803240 0.176804040 C6 C 0.210592790 0.818934040 0.190483200 C7 C 0.238422310 0.852681420 0.153291070 C8 C 0.371371930 0.845495450 0.023377420 C9 C 0.364463370 0.801873630 0.042648940 C10 C 0.403363030 0.770117980 0.013072020 C11 C 0.450739410 0.780304770 -0.036840090 C12 C 0.457969140 0.824136960 -0.056491630 C13 C 0.415797410 0.856411480 -0.023830060 C14 C 0.232793910 0.902328620 0.019930750 C15 C 0.255637820 0.946871420 0.033000330 C16 C 0.185610100 0.976828700 -0.000462240 C17 C 0.090026450 0.963855930 -0.048281680 C18 C 0.066506580 0.919082020 -0.061699740 C19 C 0.142853480 0.888782270 -0.025116200 C20 C 0.399258800 0.908850620 0.102543850 C21 C 0.357568350 0.950865130 0.083588970 C22 C 0.413481080 0.985758010 0.112633900 C23 C 0.513055860 0.980433710 0.161689130 C24 C 0.555516570 0.938245690 0.181016570 C25 C 0.493541170 0.902524360 0.148928910 C26 C 0.652025640 0.933443510 0.228584870 C27 C 0.714819770 0.968605240 0.261061330 C28 C 0.572961310 1.014615690 0.192696880 C29 C -0.026289350 0.906859650 -0.108115070 C30 C -0.103207730 0.936545310 -0.144999650 C31 C 0.016380020 0.992803100 -0.083589950 C32 C 0.160834930 0.826437370 0.237696170 C33 C 0.132521680 0.793268960 0.275196470 C34 C 0.209784020 0.743526900 0.212692410 C35 C 0.504013590 0.833656770 -0.104880150 C36 C 0.546406400 0.801975700 -0.137934010 C37 C 0.491381290 0.749450310 -0.068403600 H1 H 0.306558770 0.735155590 0.119072740 H2 H 0.219551280 0.885050660 0.162830390 H3 H 0.399146530 0.737102330 0.026655930 H4 H 0.420487880 0.889276480 -0.037845910 H5 H 0.200904330 1.010484900 0.008443580 H6 H 0.126646960 0.855251240 -0.034462070 H7 H 0.383909850 1.017655920 0.099272670 H8 H 0.523961980 0.870821150 0.162709040 H9 H 0.027443420 1.026764190 -0.076772010 H10 H -0.044549570 0.873618340 -0.118477170 H11 H 0.684340100 0.902184690 0.243329090 H12 H 0.547416600 1.047142300 0.181358760 H13 H 0.709713260 1.033889640 0.261149240 H14 H -0.126382610 1.001121210 -0.153918420 H15 H 0.565080120 0.737140690 -0.138051250 H16 H 0.489345220 0.716011600 -0.056880240 H17 H 0.509790660 0.866175800 -0.119870630 H18 H 0.142047590 0.728240900 0.284217270 H19 H 0.226265570 0.710477750 0.205731390 H20 H 0.141039430 0.858418510 0.248259340 N1 N -0.072877570 0.979699560 -0.128287400 N2 N 0.666368870 1.008671880 0.238686310 N3 N 0.161489970 0.752077270 0.258161550 N4 N 0.535527660 0.759946220 -0.115184100 O1 O 0.800499010 0.968223840 0.303448830 O2 O -0.187278090 0.929510950 -0.186873240 O3 O 0.088764030 0.796073420 0.317803250 O4 O 0.588534680 0.806586120 -0.181053870 #END data_SH1_00041 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.9157 _cell_length_b 31.7199 _cell_length_c 43.2587 _cell_angle_alpha 90.0 _cell_angle_beta 17.5809 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.411580600 0.873645680 0.497291730 C2 C 0.492177800 0.841391530 0.444175390 C3 C 0.537328590 0.800493370 0.442160970 C4 C 0.611301850 0.767021430 0.398128890 C5 C 0.643598810 0.772718900 0.354255630 C6 C 0.598489910 0.813789420 0.356002990 C7 C 0.520822720 0.848029220 0.403308850 C8 C 0.415540200 0.846798910 0.525386550 C9 C 0.490382960 0.803803720 0.491895220 C10 C 0.506341590 0.774422130 0.509316120 C11 C 0.448710780 0.786458720 0.560684200 C12 C 0.373256350 0.829674010 0.594610980 C13 C 0.359369450 0.859422480 0.574396720 C14 C 0.608744800 0.911609720 0.429539780 C15 C 0.455912210 0.950291660 0.478394050 C16 C 0.592122280 0.988082830 0.430962610 C17 C 0.885548830 0.989081770 0.333118220 C18 C 1.040740880 0.950276590 0.283486380 C19 C 0.887517830 0.911291430 0.336648820 C20 C 0.129836460 0.894780780 0.590065150 C21 C 0.162661300 0.939986690 0.576687710 C22 C -0.063461030 0.965046310 0.650703900 C23 C -0.331524450 0.946315030 0.741055860 C24 C -0.366156610 0.900840150 0.755050880 C25 C -0.121399510 0.875839760 0.674825250 C26 C -0.626693630 0.883020830 0.842841150 C27 C -0.872633020 0.907382050 0.923492610 C28 C -0.567422860 0.970154540 0.818389120 C29 C 1.324873950 0.951596460 0.188724330 C30 C 1.480914160 0.990082980 0.134647100 C31 C 1.033922540 1.026425160 0.281663630 C32 C 0.630352440 0.818966060 0.313284830 C33 C 0.707540310 0.785272670 0.265875960 C34 C 0.718171350 0.739958000 0.308703000 C35 C 0.317830290 0.840998230 0.644299980 C36 C 0.330592620 0.811840710 0.665090830 C37 C 0.461721390 0.758035300 0.580319070 H1 H 0.646421310 0.735982400 0.395625710 H2 H 0.486307830 0.878883510 0.405325230 H3 H 0.562095600 0.741924580 0.484931110 H4 H 0.303442890 0.891793800 0.599139830 H5 H 0.482142290 1.017581370 0.466027570 H6 H 0.999793080 0.882035480 0.300802990 H7 H -0.044363520 0.999080260 0.642503920 H8 H -0.143251550 0.841872630 0.683943780 H9 H 0.935183950 1.056794270 0.312938020 H10 H 1.442333890 0.922897220 0.151125660 H11 H -0.654744850 0.849208760 0.854013200 H12 H -0.560857200 1.004222930 0.814361370 H13 H -0.988665160 0.969394610 0.958814150 H14 H 1.416916030 1.053926440 0.152544890 H15 H 0.416489900 0.749204440 0.642853460 H16 H 0.516251630 0.725220900 0.557747990 H17 H 0.261489160 0.873077720 0.669863550 H18 H 0.801761320 0.722047760 0.234814590 H19 H 0.755837170 0.708332370 0.303993210 H20 H 0.597265760 0.849400680 0.314182060 N1 N 1.309908310 1.026429300 0.189686910 N2 N -0.817002180 0.951690650 0.902561580 N3 N 0.747089760 0.746222450 0.268023820 N4 N 0.406418610 0.770231800 0.628804200 O1 O -1.111685080 0.895207620 1.003817180 O2 O 1.730247840 0.995069600 0.051277530 O3 O 0.741533560 0.786110850 0.225967880 O4 O 0.286362690 0.818191000 0.708024030 #END data_SH1_00042 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.7786 _cell_length_b 13.5604 _cell_length_c 13.4655 _cell_angle_alpha 71.9881 _cell_angle_beta 94.7173 _cell_angle_gamma 41.9692 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199957900 0.559630210 0.694201740 C2 C 0.167690650 0.654754370 0.568687870 C3 C 0.179376050 0.753086480 0.562104290 C4 C 0.154812520 0.848030120 0.457760630 C5 C 0.117624610 0.849415490 0.355605750 C6 C 0.105671330 0.750757340 0.361566300 C7 C 0.132628500 0.652849820 0.473571570 C8 C 0.231308970 0.614148540 0.758576590 C9 C 0.218341810 0.728212950 0.678381560 C10 C 0.241928200 0.792417250 0.717706810 C11 C 0.279370130 0.746152170 0.838200030 C12 C 0.292615490 0.631415120 0.919423770 C13 C 0.266652540 0.567302430 0.873611960 C14 C 0.065621820 0.611480260 0.693421470 C15 C 0.118518110 0.456169590 0.748907990 C16 C 0.017012280 0.472444030 0.757676940 C17 C -0.141161390 0.643415730 0.711796960 C18 C -0.195229780 0.800323570 0.655842380 C19 C -0.083699900 0.776055560 0.648808350 C20 C 0.335220180 0.358125170 0.756098860 C21 C 0.283601320 0.301031990 0.787283690 C22 C 0.386066280 0.125620920 0.843465790 C23 C 0.543974730 -0.000453780 0.871042080 C24 C 0.596765910 0.056030720 0.839930520 C25 C 0.484260900 0.242307890 0.780844260 C26 C 0.749948420 -0.067157680 0.867030900 C27 C 0.863567310 -0.253050840 0.925782240 C28 C 0.652599170 -0.179556740 0.927775870 C29 C -0.348657840 0.965284890 0.611706910 C30 C -0.461325330 0.992052750 0.617882480 C31 C -0.248853020 0.667605990 0.718290140 C32 C 0.069574670 0.753006620 0.262103490 C33 C 0.042352820 0.849651710 0.149891940 C34 C 0.091595740 0.943197590 0.247766880 C35 C 0.328943910 0.587412100 1.035948530 C36 C 0.355176560 0.649921140 1.083139040 C37 C 0.304426560 0.807314770 0.882740530 H1 H 0.162895690 0.922991560 0.450490790 H2 H 0.124219760 0.578484440 0.479681810 H3 H 0.232876600 0.878312260 0.659258140 H4 H 0.276031170 0.481590780 0.932896390 H5 H 0.053825570 0.357870260 0.798940160 H6 H -0.121928450 0.891569180 0.607366480 H7 H 0.350216770 0.079333380 0.867837320 H8 H 0.521539890 0.286862670 0.756977640 H9 H -0.218724290 0.558176230 0.758474680 H10 H -0.390084330 1.082909600 0.569904320 H11 H 0.790434640 -0.026513750 0.844262700 H12 H 0.623445900 -0.233277160 0.954161480 H13 H 0.879163890 -0.426143580 0.994172360 H14 H -0.475014400 0.846487570 0.679519290 H15 H 0.357644380 0.807068390 1.028356650 H16 H 0.296929350 0.893363520 0.828533770 H17 H 0.339080960 0.502112120 1.097128560 H18 H 0.037910250 1.011210620 0.074473200 H19 H 0.098094310 1.020310440 0.235315230 H20 H 0.060399290 0.680028820 0.265586180 N1 N -0.396920670 0.829996870 0.674388520 N2 N 0.800387510 -0.295208020 0.952611600 N3 N 0.056790320 0.942147750 0.153106780 N4 N 0.339502860 0.761638210 0.996492150 O1 O 1.000976120 -0.373138290 0.954007550 O2 O -0.598845650 1.130337700 0.582213770 O3 O 0.009937170 0.861288130 0.056775130 O4 O 0.387676840 0.620111380 1.183677520 #END data_SH1_00043 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0904 _cell_length_b 26.8878 _cell_length_c 9.936 _cell_angle_alpha 90.0 _cell_angle_beta 92.6387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.744005980 0.895592670 0.210643980 C2 C 0.700821280 0.924172680 0.087132070 C3 C 0.702992060 0.977046200 0.113050850 C4 C 0.667838370 1.009531150 0.015880790 C5 C 0.629061600 0.990930090 -0.111027580 C6 C 0.626642200 0.937762240 -0.137838260 C7 C 0.664576160 0.905105020 -0.032146600 C8 C 0.771062020 0.937790650 0.309848910 C9 C 0.746009020 0.985385250 0.249424310 C10 C 0.764008810 1.028172970 0.320749750 C11 C 0.807611720 1.025537120 0.454956260 C12 C 0.833022860 0.977766420 0.516430720 C13 C 0.812552380 0.933792230 0.437052390 C14 C 0.668497650 0.857839020 0.265334690 C15 C 0.712327330 0.808517730 0.266019540 C16 C 0.657664160 0.769091950 0.311103080 C17 C 0.557269940 0.776943170 0.357395680 C18 C 0.512663050 0.826479900 0.357008870 C19 C 0.573389770 0.866760020 0.308509640 C20 C 0.835644880 0.862566580 0.180223000 C21 C 0.814676000 0.811412190 0.213898070 C22 C 0.886470790 0.775561120 0.194577730 C23 C 0.982038380 0.788950560 0.141043220 C24 C 1.003682990 0.840360140 0.106920060 C25 C 0.925516710 0.876716340 0.129194950 C26 C 1.096480670 0.852926590 0.055115840 C27 C 1.175186470 0.817270590 0.032242050 C28 C 1.057428780 0.754204660 0.119402450 C29 C 0.415374370 0.833676590 0.402068000 C30 C 0.353791260 0.794057150 0.450678950 C31 C 0.498555940 0.738409870 0.404115900 C32 C 0.588920320 0.920138630 -0.261084990 C33 C 0.550843410 0.952058050 -0.367469840 C34 C 0.592512910 1.022104020 -0.212954110 C35 C 0.875232380 0.975630220 0.646469690 C36 C 0.896148090 1.018980760 0.727012020 C37 C 0.827448460 1.067638020 0.531730220 H1 H 0.668636690 1.049410960 0.032832710 H2 H 0.663372590 0.865339730 -0.050341240 H3 H 0.745882570 1.064382830 0.277667850 H4 H 0.831002330 0.897839320 0.481241530 H5 H 0.688844270 0.731680830 0.312640590 H6 H 0.541371330 0.903960520 0.307470810 H7 H 0.872601180 0.736876500 0.219056960 H8 H 0.940315670 0.915240980 0.104346470 H9 H 0.525712430 0.700340300 0.407964500 H10 H 0.381469730 0.870395830 0.402208860 H11 H 1.113359280 0.891080450 0.029383630 H12 H 1.047828270 0.715094800 0.141943320 H13 H 1.201405810 0.742154120 0.053355470 H14 H 0.361863600 0.718431240 0.481114390 H15 H 0.882783200 1.095085750 0.713241410 H16 H 0.810931420 1.104727160 0.493996770 H17 H 0.894425750 0.940265840 0.693164040 H18 H 0.529846940 1.026684090 -0.405445830 H19 H 0.591445100 1.062187360 -0.201718240 H20 H 0.586781500 0.880637160 -0.282073590 N1 N 0.404332220 0.746874390 0.447072060 N2 N 1.146624060 0.767850830 0.068893210 N3 N 0.556463900 1.003577960 -0.331358530 N4 N 0.868525470 1.064056320 0.657729500 O1 O 1.259429220 0.823982460 -0.012655620 O2 O 0.267585580 0.795952140 0.492609320 O3 O 0.515987820 0.940810010 -0.479548390 O4 O 0.932947200 1.021620630 0.842045110 #END data_SH1_00044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8366 _cell_length_b 8.637 _cell_length_c 27.1909 _cell_angle_alpha 90.0 _cell_angle_beta 123.5157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242943420 0.755611330 0.547522720 C2 C 0.307105880 0.880292930 0.542812130 C3 C 0.410515160 0.828088240 0.570863060 C4 C 0.480848960 0.921763870 0.571757690 C5 C 0.451554830 1.071111610 0.544875730 C6 C 0.347613580 1.124433350 0.516558710 C7 C 0.276422360 1.021347580 0.516811580 C8 C 0.320754860 0.626650690 0.581257950 C9 C 0.418871640 0.672770740 0.594401290 C10 C 0.499528130 0.574540740 0.624376570 C11 C 0.486226940 0.426486860 0.642556560 C12 C 0.387697760 0.379278580 0.629484450 C13 C 0.305173240 0.486999290 0.597805060 C14 C 0.192074050 0.812311760 0.578565310 C15 C 0.083504820 0.794275500 0.540288840 C16 C 0.023231830 0.837860470 0.559318100 C17 C 0.068127620 0.901123140 0.617099760 C18 C 0.177344550 0.919609010 0.655870340 C19 C 0.237481000 0.871937300 0.633724860 C20 C 0.151833750 0.703217970 0.487443610 C21 C 0.058863770 0.727478830 0.484490970 C22 C -0.031857930 0.688537010 0.434576670 C23 C -0.034149210 0.623935090 0.385514390 C24 C 0.059115870 0.599181200 0.388166740 C25 C 0.152700720 0.642121190 0.441755560 C26 C 0.056047260 0.536557570 0.340397380 C27 C -0.036340070 0.493132040 0.286705770 C28 C -0.123792230 0.582462380 0.333916160 C29 C 0.220053890 0.980992070 0.711750660 C30 C 0.161451000 1.029089460 0.734554270 C31 C 0.010783110 0.947116430 0.638632780 C32 C 0.320043130 1.269289780 0.490660080 C33 C 0.389812940 1.373478520 0.489970260 C34 C 0.519575840 1.170670230 0.544486260 C35 C 0.375636310 0.235627620 0.647287960 C36 C 0.456853650 0.126891940 0.678850210 C37 C 0.565192650 0.322503780 0.673003820 H1 H 0.559001790 0.885277510 0.592540260 H2 H 0.198569050 1.059155670 0.495898330 H3 H 0.574000910 0.606414500 0.634792580 H4 H 0.231144990 0.453784320 0.587668580 H5 H -0.058509670 0.825521090 0.531425340 H6 H 0.319061580 0.884873190 0.662017790 H7 H -0.102752410 0.705598560 0.431244070 H8 H 0.223010970 0.624477040 0.444533900 H9 H -0.071045100 0.937505820 0.612782640 H10 H 0.301259760 0.995229390 0.740956970 H11 H 0.125023420 0.517661630 0.341914160 H12 H -0.196773320 0.596861790 0.328097320 H13 H -0.189711980 0.491915600 0.250820530 H14 H 0.012457870 1.039651580 0.708586310 H15 H 0.608772830 0.108553550 0.711850860 H16 H 0.641093180 0.348055530 0.684602350 H17 H 0.302624660 0.199362560 0.637782270 H18 H 0.540250170 1.382703530 0.518792020 H19 H 0.598475900 1.140447610 0.564535780 H20 H 0.242882420 1.310090830 0.469465700 N1 N 0.055044150 1.006255940 0.693176810 N2 N -0.123702920 0.521944340 0.288446320 N3 N 0.489921270 1.310536520 0.518870350 N4 N 0.550503980 0.183982290 0.689558560 O1 O -0.048229750 0.437267900 0.242002810 O2 O 0.190605330 1.084443890 0.782784210 O3 O 0.374225420 1.503087160 0.468612060 O4 O 0.455179010 -0.002176240 0.696685390 #END data_SH1_00045 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.352 _cell_length_b 11.6719 _cell_length_c 11.6735 _cell_angle_alpha 70.2493 _cell_angle_beta 98.8251 _cell_angle_gamma 81.1691 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749978540 0.361777230 0.361736730 C2 C 0.729984000 0.504685270 0.307211940 C3 C 0.629925540 0.556420160 0.221272700 C4 C 0.596489840 0.682734930 0.161826810 C5 C 0.660899130 0.762992530 0.185128960 C6 C 0.761697730 0.711592920 0.271506960 C7 C 0.793320670 0.577912490 0.331748530 C8 C 0.650659760 0.337439560 0.297754950 C9 C 0.581349500 0.454010780 0.215487960 C10 C 0.487894910 0.453792110 0.148899310 C11 C 0.459291290 0.337958680 0.161141590 C12 C 0.528653690 0.220265870 0.243760470 C13 C 0.626211360 0.225572490 0.311827920 C14 C 0.849303180 0.297821970 0.337370030 C15 C 0.918628800 0.215533700 0.453905480 C16 C 1.012093770 0.148971180 0.453653420 C17 C 1.040681780 0.161239620 0.337819780 C18 C 0.971300810 0.243874820 0.220162900 C19 C 0.873742470 0.311934160 0.225504960 C20 C 0.769973160 0.307186010 0.504623380 C21 C 0.870054100 0.221270940 0.556320960 C22 C 0.903505390 0.161798380 0.682612900 C23 C 0.839099680 0.185070380 0.762882420 C24 C 0.738276880 0.271416540 0.711520850 C25 C 0.706625830 0.331664930 0.577862980 C26 C 0.676514990 0.293298960 0.790093620 C27 C 0.706690260 0.234237850 0.923309800 C28 C 0.869058870 0.127504990 0.891337750 C29 C 0.999737230 0.255065660 0.108501410 C30 C 1.096482330 0.188115540 0.101320930 C31 C 1.134271100 0.096114810 0.332059080 C32 C 0.823473920 0.790151050 0.293396340 C33 C 0.793332050 0.923388710 0.234329210 C34 C 0.630970910 0.891467920 0.127559350 C35 C 0.500193990 0.108606060 0.254940320 C36 C 0.403453710 0.101461910 0.187969820 C37 C 0.365702760 0.332232890 0.096008010 H1 H 0.521665230 0.723927240 0.096853630 H2 H 0.868246270 0.537914690 0.396467650 H3 H 0.434446620 0.540063820 0.086482310 H4 H 0.678931710 0.138733230 0.373881740 H5 H 1.065555440 0.086541370 0.539898650 H6 H 0.821013110 0.374013290 0.138692710 H7 H 0.978346720 0.096843990 0.723778200 H8 H 0.631673590 0.396345290 0.537890770 H9 H 1.190611900 0.032536270 0.415057530 H10 H 0.948663490 0.316304180 0.020410990 H11 H 0.601343450 0.357390410 0.752824700 H12 H 0.942848530 0.061884010 0.937562770 H13 H 0.829472010 0.108597800 1.058597980 H14 H 1.227862080 0.061405040 0.218425200 H15 H 0.272100180 0.218624570 0.061259710 H16 H 0.309377680 0.415259420 0.032438460 H17 H 0.551249060 0.020488400 0.316171600 H18 H 0.670596590 1.058728640 0.108647390 H19 H 0.557202190 0.937719830 0.061915320 H20 H 0.898626400 0.752855860 0.357512120 N1 N 1.159147880 0.109460570 0.221767880 N2 N 0.806900590 0.151167360 0.964607750 N3 N 0.693142350 0.964724110 0.151230620 N4 N 0.340803680 0.221942450 0.109343030 O1 O 0.658993720 0.246236140 1.001390670 O2 O 1.129671800 0.190544700 0.008830480 O3 O 0.841044430 1.001459130 0.246337440 O4 O 0.370261170 0.008978310 0.190358340 #END data_SH1_00046 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.8077 _cell_length_b 28.8391 _cell_length_c 20.3041 _cell_angle_alpha 90.0 _cell_angle_beta 22.3831 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315214670 0.663790520 0.224744310 C2 C 0.055225970 0.649415930 0.408770140 C3 C 0.001868180 0.609751600 0.403884140 C4 C -0.221014730 0.591194870 0.554396590 C5 C -0.400251270 0.611205690 0.716009750 C6 C -0.347846840 0.651128020 0.721935270 C7 C -0.110309650 0.669368820 0.559751020 C8 C 0.404601420 0.628101460 0.114267380 C9 C 0.215805920 0.596698030 0.223551190 C10 C 0.257258990 0.562012340 0.151251790 C11 C 0.487672760 0.557026740 -0.032428240 C12 C 0.678554180 0.588504180 -0.143237400 C13 C 0.625724440 0.624466970 -0.060680590 C14 C 0.344932940 0.714086730 0.181594000 C15 C 0.487453620 0.739829370 0.131962120 C16 C 0.536075090 0.785567520 0.088062860 C17 C 0.445400570 0.807673550 0.091540110 C18 C 0.301843590 0.781983100 0.141349130 C19 C 0.255700340 0.733884730 0.186448750 C20 C 0.456057480 0.663557530 0.194387830 C21 C 0.555492080 0.708889090 0.139802240 C22 C 0.688175930 0.716399670 0.105594680 C23 C 0.727736380 0.679267580 0.124119960 C24 C 0.628225860 0.633549800 0.179000660 C25 C 0.489796590 0.627437560 0.213412770 C26 C 0.667591050 0.597828690 0.196555970 C27 C 0.804827430 0.603249200 0.162917810 C28 C 0.860519340 0.684916220 0.091278260 C29 C 0.214911060 0.803723180 0.144274110 C30 C 0.258933160 0.851551800 0.099841790 C31 C 0.489110710 0.853860720 0.048348110 C32 C -0.522736490 0.670245200 0.879144630 C33 C -0.760094100 0.652576410 1.041850170 C34 C -0.628744850 0.593847570 0.872234990 C35 C 0.901059840 0.583368000 -0.320979320 C36 C 0.956984950 0.547798410 -0.405471700 C37 C 0.539541540 0.522559290 -0.112516310 H1 H -0.265626990 0.561411820 0.554237450 H2 H -0.067983940 0.699130310 0.561657730 H3 H 0.118482530 0.537971680 0.230472090 H4 H 0.765886350 0.648265340 -0.141254770 H5 H 0.642666560 0.805672900 0.050327730 H6 H 0.148954180 0.714176460 0.223939500 H7 H 0.764818720 0.750123320 0.064408960 H8 H 0.414213300 0.593577240 0.254451690 H9 H 0.594266480 0.875602980 0.009717140 H10 H 0.107901080 0.784915940 0.181142990 H11 H 0.594328550 0.563670330 0.237327760 H12 H 0.941208610 0.717769940 0.049862400 H13 H 0.992308720 0.653822980 0.085483670 H14 H 0.434444990 0.907611340 0.020924130 H15 H 0.794312550 0.493334360 -0.343166180 H16 H 0.408125420 0.497609830 -0.040044940 H17 H 1.044359450 0.606609850 -0.404619060 H18 H -0.960736070 0.600427440 1.136162210 H19 H -0.683335810 0.564210270 0.879950440 H20 H -0.485594780 0.699959800 0.884996650 N1 N 0.401561060 0.873763180 0.052751330 N2 N 0.894837580 0.649372810 0.109798240 N3 N -0.793834080 0.613368810 1.022351640 N4 N 0.757908780 0.518678290 -0.285603860 O1 O 0.851087220 0.574442610 0.173940120 O2 O 0.191911040 0.874270510 0.097777760 O3 O -0.927885430 0.666494880 1.187547770 O4 O 1.145498720 0.539973500 -0.560102650 #END data_SH1_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 13.6195 _cell_length_b 28.7755 _cell_length_c 8.6143 _cell_angle_alpha 90.0 _cell_angle_beta 101.5947 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.774854480 0.891936550 0.329551090 C2 C 0.872325310 0.869044760 0.415865490 C3 C 0.867524310 0.819319810 0.392285320 C4 C 0.946865870 0.792047080 0.459275160 C5 C 1.034262600 0.812953740 0.552447020 C6 C 1.039634480 0.862977410 0.576690070 C7 C 0.954046860 0.890163310 0.503560770 C8 C 0.713889200 0.849975250 0.254177210 C9 C 0.770511430 0.807643120 0.293269620 C10 C 0.729989260 0.765944010 0.237915170 C11 C 0.631635060 0.764495540 0.141479330 C12 C 0.574202030 0.806960290 0.101648690 C13 C 0.620267930 0.849991140 0.162932140 C14 C 0.721893280 0.920050440 0.439807560 C15 C 0.709494000 0.967757540 0.387222150 C16 C 0.663840090 0.998981390 0.468982260 C17 C 0.628575620 0.984188120 0.606274860 C18 C 0.640788120 0.936227030 0.659895950 C19 C 0.689387490 0.904703270 0.569634390 C20 C 0.791337180 0.928679190 0.208360580 C21 C 0.752020180 0.973041730 0.245502410 C22 C 0.758912950 1.010796150 0.152160750 C23 C 0.805094410 1.006125130 0.018118520 C24 C 0.844832570 0.961585130 -0.019997630 C25 C 0.835691340 0.922884790 0.082051490 C26 C 0.889426400 0.957441300 -0.150080560 C27 C 0.899215680 0.995554470 -0.252983560 C28 C 0.814112870 1.043164780 -0.080354990 C29 C 0.606356980 0.922260840 0.793004960 C30 C 0.557825860 0.953125370 0.884345580 C31 C 0.581824650 1.014296210 0.693475050 C32 C 1.124626370 0.882871950 0.667151180 C33 C 1.210522050 0.856389200 0.740856890 C34 C 1.116716100 0.787032430 0.623006160 C35 C 0.479013440 0.805170350 0.008154420 C36 C 0.431934640 0.762683240 -0.053904750 C37 C 0.586965700 0.723274610 0.082265270 H1 H 0.945134560 0.754617300 0.443362570 H2 H 0.956713150 0.927523520 0.520344410 H3 H 0.770965280 0.733654200 0.265572340 H4 H 0.578554460 0.882010680 0.134458580 H5 H 0.653617500 1.035009310 0.431947690 H6 H 0.699158400 0.868800670 0.607862880 H7 H 0.729972240 1.044497720 0.177505330 H8 H 0.864891220 0.889397730 0.055445350 H9 H 0.569590000 1.050605270 0.662095840 H10 H 0.615067070 0.886644340 0.833908020 H11 H 0.919245140 0.924448650 -0.179492680 H12 H 0.786624810 1.077578070 -0.060831190 H13 H 0.864220570 1.065091820 -0.277117580 H14 H 0.515232150 1.021718620 0.885319160 H15 H 0.462189590 0.692590040 -0.051031820 H16 H 0.624283350 0.690014640 0.106007690 H17 H 0.435633710 0.836572370 -0.022184750 H18 H 1.257996560 0.788367650 0.761298670 H19 H 1.119198160 0.749579910 0.611189940 H20 H 1.129395710 0.920068600 0.685927620 N1 N 0.549385590 0.999426870 0.822151860 N2 N 0.857926670 1.037773020 -0.205638680 N3 N 1.197944780 0.807622780 0.710055090 N4 N 0.494332220 0.722940730 -0.008186810 O1 O 0.936859730 0.996013770 -0.370320070 O2 O 0.524629450 0.944780140 1.003017680 O3 O 1.289083090 0.870055240 0.822665820 O4 O 0.348934410 0.756903870 -0.137016790 #END data_SH1_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 31.5085 _cell_length_b 9.181 _cell_length_c 24.428 _cell_angle_alpha 90.0 _cell_angle_beta 131.0226 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.687124180 0.757413050 0.138894380 C2 C 0.748892220 0.800764730 0.199154810 C3 C 0.780246560 0.776470520 0.175859760 C4 C 0.836371320 0.807985880 0.221463210 C5 C 0.863735110 0.864891010 0.292066950 C6 C 0.832448640 0.889632430 0.315885570 C7 C 0.773413850 0.854673700 0.265793600 C8 C 0.686558360 0.705770970 0.078708590 C9 C 0.742076860 0.718311880 0.102104840 C10 C 0.751039770 0.677974070 0.056579000 C11 C 0.705314700 0.623538690 -0.014042750 C12 C 0.649321780 0.610610850 -0.037962800 C13 C 0.642093500 0.654549580 0.012049370 C14 C 0.667172240 0.640778010 0.162540380 C15 C 0.619625880 0.693525960 0.153343480 C16 C 0.595146770 0.606562170 0.171236290 C17 C 0.616799360 0.463669670 0.198983810 C18 C 0.664639300 0.409840400 0.208381880 C19 C 0.688916940 0.505724640 0.188734370 C20 C 0.645880990 0.882368880 0.115187330 C21 C 0.606589710 0.841462500 0.124350050 C22 C 0.566003600 0.937286980 0.106421870 C23 C 0.562701710 1.077666280 0.078670440 C24 C 0.602102040 1.119596280 0.069299960 C25 C 0.644063290 1.014689740 0.088981230 C26 C 0.598539470 1.255830170 0.042387830 C27 C 0.557080960 1.361669600 0.022514840 C28 C 0.522498320 1.178923090 0.059672200 C29 C 0.685277760 0.271273240 0.235293040 C30 C 0.661680700 0.174304420 0.255144370 C31 C 0.593664360 0.371037840 0.217947930 C32 C 0.859358020 0.944768830 0.384378250 C33 C 0.918064900 0.980196620 0.434973590 C34 C 0.920427000 0.898683210 0.340434000 C35 C 0.605328530 0.557768170 -0.106471560 C36 C 0.611708850 0.513508920 -0.156986020 C37 C 0.711985080 0.581139400 -0.062330290 H1 H 0.860867130 0.790727450 0.205269420 H2 H 0.749406830 0.872422570 0.282620770 H3 H 0.792335970 0.686330890 0.072847370 H4 H 0.600630780 0.645668050 -0.004850450 H5 H 0.559395270 0.643604660 0.164844420 H6 H 0.724623270 0.467441260 0.195380640 H7 H 0.535990490 0.909213750 0.112791630 H8 H 0.673798850 1.044052650 0.082352770 H9 H 0.557969920 0.402139530 0.212725170 H10 H 0.720863340 0.230155330 0.242491640 H11 H 0.627658410 1.288124110 0.035205220 H12 H 0.491491340 1.156915570 0.064872170 H13 H 0.490793760 1.383695200 0.019936150 H14 H 0.597688340 0.170038740 0.257674990 H15 H 0.673490180 0.499503950 -0.163451400 H16 H 0.752203570 0.587058630 -0.049048210 H17 H 0.563491220 0.547710350 -0.124806980 H18 H 0.986620980 0.976518130 0.441597240 H19 H 0.946938560 0.883721480 0.327230800 H20 H 0.836461060 0.963593730 0.402639300 N1 N 0.614893870 0.237152110 0.243917430 N2 N 0.520375730 1.310199250 0.033706060 N3 N 0.945077460 0.952069350 0.406522210 N4 N 0.668219950 0.530330430 -0.128438150 O1 O 0.549950660 1.484363790 -0.001615020 O2 O 0.676256600 0.050609030 0.279288430 O3 O 0.946131030 1.029111100 0.496391810 O4 O 0.576204470 0.465584770 -0.218404160 #END data_SH1_00049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5643 _cell_length_b 34.6617 _cell_length_c 10.4894 _cell_angle_alpha 90.0 _cell_angle_beta 85.6491 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250041310 0.114100090 0.249925380 C2 C 0.186652930 0.141916430 0.355177280 C3 C 0.211203290 0.181410590 0.314394610 C4 C 0.163253580 0.210995130 0.394030420 C5 C 0.088977360 0.202642010 0.517426140 C6 C 0.063868800 0.162963000 0.559123950 C7 C 0.116523930 0.132844540 0.471645190 C8 C 0.313406930 0.141927030 0.144698660 C9 C 0.288809460 0.181417200 0.185508410 C10 C 0.336741360 0.211009350 0.105896340 C11 C 0.411042470 0.202667090 -0.017498870 C12 C 0.436192650 0.162991990 -0.059223570 C13 C 0.383557690 0.132865470 0.028229630 C14 C 0.374482850 0.086277220 0.293809660 C15 C 0.326209410 0.046785600 0.276839430 C16 C 0.420351540 0.017197190 0.310062380 C17 C 0.566285320 0.025544930 0.361478790 C18 C 0.615645460 0.065221650 0.378822030 C19 C 0.512229170 0.095344100 0.342344810 C20 C 0.125587190 0.086279510 0.206039350 C21 C 0.173799230 0.046786900 0.223098980 C22 C 0.079625150 0.017199080 0.189926050 C23 C -0.066282600 0.025547680 0.138471280 C24 C -0.115577180 0.065224570 0.121026370 C25 C -0.012126160 0.095346860 0.157448760 C26 C -0.257126950 0.072992140 0.071127500 C27 C -0.361622740 0.043405280 0.034348130 C28 C -0.166177540 -0.003255180 0.103311820 C29 C 0.757213380 0.072989250 0.428689830 C30 C 0.861663350 0.043402210 0.465543170 C31 C 0.666149680 -0.003258040 0.396687460 C32 C -0.008167370 0.155190760 0.678829810 C33 C -0.061343940 0.184773930 0.767189370 C34 C 0.038140520 0.231441340 0.601893150 C35 C 0.508256420 0.155230100 -0.178927680 C36 C 0.561424410 0.184821780 -0.267257580 C37 C 0.461881200 0.231474150 -0.101935480 H1 H 0.180324140 0.240905780 0.365675330 H2 H 0.098773190 0.103080170 0.501106620 H3 H 0.319635830 0.240917410 0.134268310 H4 H 0.401333020 0.103103320 -0.001245970 H5 H 0.386784970 -0.012712110 0.298272450 H6 H 0.547095090 0.125107850 0.354605930 H7 H 0.113143330 -0.012710390 0.201790300 H8 H -0.046948480 0.125110190 0.145106210 H9 H 0.638770550 -0.033593290 0.387066060 H10 H 0.795053710 0.102417900 0.441976540 H11 H -0.294919660 0.102420650 0.057757480 H12 H -0.138844400 -0.033590600 0.113008060 H13 H -0.375213680 -0.015844040 0.029680910 H14 H 0.875167750 -0.015847250 0.470350260 H15 H 0.568304360 0.244071790 -0.278667580 H16 H 0.447938570 0.261808210 -0.078782490 H17 H 0.527536230 0.125803130 -0.210912750 H18 H -0.068242270 0.244023530 0.778652220 H19 H 0.052062210 0.261777510 0.578763250 H20 H -0.027421840 0.125761080 0.710796350 N1 N 0.802752270 0.005432340 0.444807820 N2 N -0.302761720 0.005435350 0.055164490 N3 N -0.031374340 0.222746240 0.717398830 N4 N 0.531415590 0.222789160 -0.217442320 O1 O -0.488550020 0.046788960 -0.010385400 O2 O 0.988579310 0.046785420 0.510288630 O3 O -0.125947110 0.181385270 0.874524070 O4 O 0.626047560 0.181443760 -0.374578910 #END data_SH1_00050 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.3506 _cell_length_b 16.5543 _cell_length_c 21.1138 _cell_angle_alpha 115.5388 _cell_angle_beta 26.4897 _cell_angle_gamma 103.5872 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191041880 0.776856430 0.987726450 C2 C 0.175402720 0.865667350 1.066376770 C3 C 0.046623490 0.953172800 1.140543750 C4 C 0.011902450 1.041074350 1.217812570 C5 C 0.103470230 1.045848110 1.224725850 C6 C 0.233251230 0.958080430 1.150360910 C7 C 0.264993280 0.867294070 1.070450420 C8 C 0.057454830 0.822993280 1.024898610 C9 C -0.025612890 0.927042380 1.115155180 C10 C -0.149591460 0.982657040 1.161059060 C11 C -0.196358580 0.937393370 1.119375050 C12 C -0.113305790 0.832710050 1.028551610 C13 C 0.016516990 0.777389060 0.983064530 C14 C 0.434189270 0.709077870 0.802946110 C15 C 0.474789510 0.613432560 0.769950000 C16 C 0.681665370 0.541450400 0.612378150 C17 C 0.856857440 0.561329860 0.480984100 C18 C 0.817220910 0.657419670 0.513261010 C19 C 0.596371520 0.730722340 0.681394090 C20 C 0.097114030 0.709692900 1.056707600 C21 C 0.268389220 0.613809820 0.925337730 C22 C 0.220247930 0.542292200 0.959757210 C23 C 0.000258200 0.562895590 1.125891300 C24 C -0.172981280 0.659227660 1.258749610 C25 C -0.113734950 0.732015040 1.215991930 C26 C -0.385489240 0.678414500 1.419224760 C27 C -0.447573460 0.606930040 1.464158070 C28 C -0.057700810 0.493300770 1.167766520 C29 C 0.988046200 0.675901400 0.385113710 C30 C 1.208872690 0.603896560 0.217037110 C31 C 1.069339670 0.491233140 0.319224050 C32 C 0.321211020 0.963513250 1.157739500 C33 C 0.291406590 1.053179650 1.236701520 C34 C 0.073583090 1.132824140 1.301292890 C35 C -0.159575360 0.789603550 0.988816330 C36 C -0.288450030 0.843449290 1.033012820 C37 C -0.320933110 0.990125220 1.162692370 H1 H -0.084207630 1.107859490 1.274479840 H2 H 0.361317570 0.801088980 1.014318250 H3 H -0.213926980 1.060944950 1.228918470 H4 H 0.079847790 0.699230780 0.915286580 H5 H 0.716476330 0.469006490 0.584333770 H6 H 0.563725280 0.802812260 0.707806370 H7 H 0.345906670 0.469683160 0.863318350 H8 H -0.240788770 0.804269830 1.313462590 H9 H 1.113657240 0.417738850 0.283989420 H10 H 0.960300350 0.747167510 0.407804050 H11 H -0.515645050 0.749867890 1.519020060 H12 H 0.060738990 0.419676040 1.076742460 H13 H -0.306932410 0.463296880 1.354655310 H14 H 1.386116770 0.460183360 0.079937260 H15 H -0.453740360 0.984822990 1.154072780 H16 H -0.389316030 1.068386250 1.230391470 H17 H -0.098555860 0.711749450 0.921247250 H18 H 0.138928130 1.199192770 1.362273910 H19 H -0.020742920 1.201701370 1.359878000 H20 H 0.418045820 0.898627740 1.102793490 N1 N 1.230969780 0.511965440 0.198058420 N2 N -0.265958860 0.514713810 1.325099880 N3 N 0.161657090 1.135167310 1.305929880 N4 N -0.362377090 0.945631700 1.121864940 O1 O -0.628511230 0.615451010 1.600597830 O2 O 1.371664690 0.611788840 0.094687370 O3 O 0.360662600 1.066734480 1.250779850 O4 O -0.339523840 0.813485370 1.004828410 #END data_SH1_00051 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.8531 _cell_length_b 31.9007 _cell_length_c 13.189 _cell_angle_alpha 90.0 _cell_angle_beta 90.9316 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363227430 1.125766680 0.028703080 C2 C 0.339754880 1.095827350 -0.051532320 C3 C 0.347622580 1.052813190 -0.020359350 C4 C 0.329658820 1.020884760 -0.081053660 C5 C 0.303150460 1.030287380 -0.175190180 C6 C 0.295086650 1.073504840 -0.207061110 C7 C 0.314755850 1.105992530 -0.140384460 C8 C 0.385337660 1.095256180 0.109011570 C9 C 0.375531200 1.052463360 0.077950020 C10 C 0.392048350 1.020103320 0.138724130 C11 C 0.418971570 1.028838180 0.232831340 C12 C 0.428981270 1.071829460 0.264590370 C13 C 0.410785490 1.104790770 0.197833470 C14 C 0.406129640 1.155402740 -0.012993640 C15 C 0.390710300 1.198534710 0.003055880 C16 C 0.423374160 1.230232540 -0.028521380 C17 C 0.472689170 1.220471540 -0.077314370 C18 C 0.488472860 1.177133370 -0.093719180 C19 C 0.452648970 1.144899330 -0.059049910 C20 C 0.321675190 1.156580740 0.070309970 C21 C 0.338994930 1.199256150 0.054062250 C22 C 0.307759860 1.231846490 0.085503750 C23 C 0.258047780 1.223468730 0.134353420 C24 C 0.240356270 1.180598260 0.150966560 C25 C 0.274726370 1.147383290 0.116438500 C26 C 0.192136880 1.172831040 0.198341500 C27 C 0.157399120 1.205469290 0.233211030 C28 C 0.224852110 1.255233430 0.167686370 C29 C 0.536320690 1.168023340 -0.141044740 C30 C 0.572482180 1.199670800 -0.176068320 C31 C 0.507275900 1.251288960 -0.110779950 C32 C 0.269369410 1.082266510 -0.298383190 C33 C 0.249525580 1.050362630 -0.365733050 C34 C 0.284167180 0.999224740 -0.239572030 C35 C 0.455086030 1.079943680 0.355883910 C36 C 0.473486410 1.047561050 0.423308350 C37 C 0.436553160 0.997318220 0.297284020 H1 H 0.335069820 0.988314970 -0.059375960 H2 H 0.309096930 1.138406390 -0.162905030 H3 H 0.385169300 0.987687260 0.117133680 H4 H 0.417901780 1.137045370 0.220265690 H5 H 0.412711920 1.262884680 -0.017373620 H6 H 0.463755500 1.112399160 -0.070643110 H7 H 0.319860630 1.264180660 0.074200710 H8 H 0.262186840 1.115214090 0.128192400 H9 H 0.498723680 1.284374510 -0.101693120 H10 H 0.548444880 1.135873100 -0.153615470 H11 H 0.178597380 1.141039670 0.211073120 H12 H 0.234864430 1.288059680 0.158442330 H13 H 0.154228250 1.269901170 0.237562180 H14 H 0.578506020 1.263974320 -0.180721720 H15 H 0.474518370 0.983162480 0.432108760 H16 H 0.430800850 0.964425380 0.279674010 H17 H 0.462735300 1.111827490 0.380231160 H18 H 0.245602690 0.986025340 -0.374378830 H19 H 0.288435460 0.966206590 -0.221879050 H20 H 0.263161490 1.114323410 -0.322814260 N1 N 0.553416410 1.241200010 -0.156444920 N2 N 0.178295160 1.246440000 0.213400500 N3 N 0.259379260 1.008977850 -0.327691490 N4 N 0.461770790 1.006446440 0.385374650 O1 O 0.114247990 1.202395320 0.275677600 O2 O 0.615464620 1.195393400 -0.218532620 O3 O 0.226374970 1.054329250 -0.447610790 O4 O 0.496808410 1.050945540 0.505163190 #END data_SH1_00052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.9807 _cell_length_b 12.1805 _cell_length_c 13.7243 _cell_angle_alpha 42.9892 _cell_angle_beta 120.3767 _cell_angle_gamma 133.8267 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274472230 0.908528030 0.724084020 C2 C 0.207905940 0.891151290 0.605230190 C3 C 0.112083510 0.716700510 0.661667850 C4 C 0.041065480 0.672770740 0.573511010 C5 C 0.062127910 0.800012790 0.425722320 C6 C 0.158402670 0.975856060 0.368159400 C7 C 0.230655300 1.015548610 0.465481500 C8 C 0.206431100 0.725379780 0.854404520 C9 C 0.111178200 0.615199260 0.814243450 C10 C 0.039041860 0.445864510 0.914601050 C11 C 0.058371330 0.378776780 1.058951530 C12 C 0.154065640 0.488902050 1.100158420 C13 C 0.227551800 0.666321860 0.990417550 C14 C 0.367406570 0.923720080 0.744198190 C15 C 0.453004530 1.099080530 0.725955990 C16 C 0.543972420 1.141360770 0.739386930 C17 C 0.553827830 1.011475820 0.771485080 C18 C 0.468004840 0.834702070 0.790000320 C19 C 0.373836830 0.796843320 0.774737970 C20 C 0.316142260 1.093896780 0.692464440 C21 C 0.421613830 1.203289460 0.694272390 C22 C 0.473798800 1.374334370 0.668550700 C23 C 0.423553600 1.444009440 0.639950300 C24 C 0.317412870 1.334691640 0.637958500 C25 C 0.265843180 1.155370420 0.665738100 C26 C 0.269472770 1.403486940 0.610127150 C27 C 0.319533300 1.581596300 0.582231080 C28 C 0.472664780 1.616146380 0.613174780 C29 C 0.478363590 0.709890480 0.821078990 C30 C 0.571450510 0.745116320 0.836656730 C31 C 0.644070660 1.047002580 0.786295830 C32 C 0.178037520 1.098084800 0.224868220 C33 C 0.107087330 1.061007930 0.126397390 C34 C -0.006953600 0.762699550 0.331695350 C35 C 0.172014120 0.422640420 1.240251730 C36 C 0.099816600 0.246453960 1.350922510 C37 C -0.011898750 0.208471690 1.164859060 H1 H -0.031487310 0.542643230 0.613257980 H2 H 0.302859480 1.146031060 0.424447880 H3 H -0.033116430 0.360425040 0.887184710 H4 H 0.299350380 0.750362340 1.019173260 H5 H 0.609417980 1.272126570 0.726187260 H6 H 0.309012350 0.665717690 0.788166270 H7 H 0.553060290 1.459230120 0.669297120 H8 H 0.186664620 1.071887370 0.664706470 H9 H 0.711819480 1.175068750 0.774305930 H10 H 0.414959780 0.577931630 0.835076640 H11 H 0.190494630 1.323247930 0.608391460 H12 H 0.551684330 1.706810530 0.612536140 H13 H 0.460077480 1.804475860 0.567050880 H14 H 0.717566460 0.949444680 0.827178730 H15 H -0.043591820 0.023912480 1.376680380 H16 H -0.085120150 0.117371510 1.143719460 H17 H 0.242983450 0.503502200 1.272044010 H18 H -0.036163230 0.856481340 0.125075490 H19 H -0.080500120 0.635154510 0.365343350 H20 H 0.249450110 1.229329630 0.180940640 N1 N 0.651174920 0.922261320 0.816530060 N2 N 0.423514670 1.678220040 0.586565880 N3 N 0.014883440 0.884953660 0.193181540 N4 N 0.008311410 0.148843440 1.299791820 O1 O 0.285210670 1.656196650 0.556525250 O2 O 0.589402810 0.646139270 0.863744870 O3 O 0.116029860 1.157709710 -0.001351230 O4 O 0.107248120 0.174129120 1.477271220 #END data_SH1_00053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.6775 _cell_length_b 14.8546 _cell_length_c 14.6548 _cell_angle_alpha 90.0 _cell_angle_beta 38.5338 _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 0.749486720 0.922399100 0.038297740 C2 C 0.700407910 1.014438290 0.109354680 C3 C 0.596345310 1.003409110 0.249751920 C4 C 0.538305470 1.077229130 0.332031590 C5 C 0.581052660 1.165055710 0.278489400 C6 C 0.685734500 1.176677430 0.137286870 C7 C 0.743667080 1.096756440 0.054858480 C8 C 0.662340290 0.857643440 0.153105380 C9 C 0.573036380 0.907398310 0.276546680 C10 C 0.486199170 0.862591210 0.391933330 C11 C 0.484322890 0.766580030 0.389699020 C12 C 0.573913910 0.716052610 0.265829420 C13 C 0.663473260 0.766435650 0.147023100 C14 C 0.799139760 0.912617920 -0.112754770 C15 C 0.902994040 0.891808090 -0.222147720 C16 C 0.961467480 0.880239120 -0.364957350 C17 C 0.919371510 0.888815770 -0.405205790 C18 C 0.814902060 0.909743490 -0.295697990 C19 C 0.756498530 0.921297340 -0.146779940 C20 C 0.836067270 0.904918200 0.003487200 C21 C 0.925607050 0.887096490 -0.150969890 C22 C 1.012023780 0.869708710 -0.205838590 C23 C 1.013234730 0.869283570 -0.109811690 C24 C 0.923404110 0.887159860 0.045767940 C25 C 0.834300640 0.905082690 0.098098430 C26 C 0.925392360 0.886596910 0.137811160 C27 C 1.013340840 0.868911290 0.087752460 C28 C 1.098580840 0.852122850 -0.159399120 C29 C 0.774873610 0.917895120 -0.335841820 C30 C 0.831813810 0.906642880 -0.483458820 C31 C 0.975070430 0.877788450 -0.548051120 C32 C 0.726389480 1.262036340 0.086445550 C33 C 0.669925020 1.342349500 0.166900110 C34 C 0.525804540 1.242085830 0.357135510 C35 C 0.571286360 0.623078310 0.264771840 C36 C 0.482877130 0.571779130 0.381972050 C37 C 0.398535620 0.717793860 0.503464740 H1 H 0.459951490 1.070761700 0.437834170 H2 H 0.821865310 1.104122390 -0.050680730 H3 H 0.418106790 0.898385090 0.485949900 H4 H 0.731008040 0.729890100 0.053721460 H5 H 1.039678620 0.864575620 -0.449207780 H6 H 0.678451890 0.936937930 -0.063627700 H7 H 1.080280590 0.856119140 -0.321417200 H8 H 0.766593720 0.918548740 0.213805380 H9 H 1.053405300 0.862099220 -0.636608550 H10 H 0.697204280 0.933448860 -0.255188580 H11 H 0.858947470 0.899819590 0.253778770 H12 H 1.168799310 0.838141440 -0.273517440 H13 H 1.160426770 0.839539660 -0.103863850 H14 H 0.974873360 0.878058780 -0.687696610 H15 H 0.335751940 0.592307870 0.582254040 H16 H 0.328453490 0.749904670 0.599981790 H17 H 0.637548140 0.584828810 0.173113220 H18 H 0.526935530 1.379918350 0.362431380 H19 H 0.447353560 1.239719900 0.463274920 H20 H 0.804220200 1.271431580 -0.018497560 N1 N 0.933519830 0.886240800 -0.582795200 N2 N 1.097572630 0.852166060 -0.066592050 N3 N 0.567961240 1.323865140 0.304086510 N4 N 0.398926970 0.627494440 0.498452510 O1 O 1.023893040 0.866658400 0.158319660 O2 O 0.804697160 0.912221010 -0.531423470 O3 O 0.697614780 1.420643380 0.133276370 O4 O 0.471751720 0.490174420 0.392980890 #END data_SH1_00054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.6793 _cell_length_b 21.7598 _cell_length_c 26.8476 _cell_angle_alpha 90.0 _cell_angle_beta 137.2171 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169906300 0.360446820 0.699259040 C2 C 0.274703760 0.408565940 0.747961600 C3 C 0.225409390 0.465723980 0.746008460 C4 C 0.303219940 0.515007320 0.785725280 C5 C 0.433148530 0.509655850 0.829024260 C6 C 0.483431050 0.452272100 0.831260460 C7 C 0.397553450 0.401721850 0.788440280 C8 C 0.055516940 0.396231290 0.669289170 C9 C 0.091195860 0.458170000 0.697838670 C10 C 0.003179140 0.498118460 0.678040960 C11 C -0.123873410 0.478297820 0.629114120 C12 C -0.160473920 0.416026730 0.600159650 C13 C -0.064207860 0.375734390 0.622700080 C14 C 0.152482640 0.335048350 0.638953200 C15 C 0.167977700 0.269084310 0.645435540 C16 C 0.156291370 0.236995540 0.596942560 C17 C 0.128736900 0.268991370 0.540001800 C18 C 0.113007810 0.335377880 0.533135770 C19 C 0.126271370 0.367040030 0.585606880 C20 C 0.196955810 0.301940900 0.740850330 C21 C 0.195214760 0.248811590 0.707832330 C22 C 0.217186410 0.191673110 0.736436320 C23 C 0.241812590 0.184851200 0.798978550 C24 C 0.243712480 0.238113980 0.832501350 C25 C 0.219973860 0.297289950 0.800276950 C26 C 0.267675140 0.230997900 0.893065980 C27 C 0.291516660 0.172491590 0.925899440 C28 C 0.264694500 0.128138840 0.830191930 C29 C 0.086326800 0.365917120 0.477786230 C30 C 0.072794890 0.335201140 0.425073270 C31 C 0.115867520 0.238844490 0.489427050 C32 C 0.609408630 0.447581680 0.873367600 C33 C 0.696291970 0.497377340 0.916332930 C34 C 0.516115850 0.558040750 0.870272830 C35 C -0.283776510 0.397296460 0.552814260 C36 C -0.380865300 0.436731350 0.529763910 C37 C -0.216779120 0.516779490 0.607248260 H1 H 0.268522390 0.558444320 0.785191430 H2 H 0.433384060 0.358569050 0.789443100 H3 H 0.027561910 0.544878940 0.698716830 H4 H -0.089767490 0.329129650 0.601658450 H5 H 0.167497090 0.187436210 0.600627140 H6 H 0.114868670 0.416554230 0.581342760 H7 H 0.216403250 0.151037590 0.712656470 H8 H 0.221001130 0.337529530 0.824539600 H9 H 0.126030960 0.189464450 0.490433820 H10 H 0.074432600 0.415319060 0.472189210 H11 H 0.269306480 0.270339740 0.918434160 H12 H 0.265100230 0.086039730 0.808802290 H13 H 0.304286830 0.081357710 0.911543580 H14 H 0.080661550 0.247662360 0.399616230 H15 H -0.402996360 0.525403910 0.545428360 H16 H -0.197913850 0.563877920 0.626107720 H17 H -0.312004300 0.351049260 0.530950380 H18 H 0.697981720 0.587391070 0.940548710 H19 H 0.486787030 0.602425780 0.871836260 H20 H 0.647787900 0.405081010 0.875417240 N1 N 0.089916890 0.270115000 0.436421110 N2 N 0.287610670 0.123075090 0.889034240 N3 N 0.637882730 0.551711550 0.910503120 N4 N -0.335550440 0.496903460 0.561162000 O1 O 0.313631400 0.160711420 0.979003790 O2 O 0.049524340 0.357185220 0.374251810 O3 O 0.808636400 0.498569260 0.955298190 O4 O -0.492038390 0.425339550 0.488514630 #END data_SH1_00055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.5887 _cell_length_b 13.2617 _cell_length_c 26.196 _cell_angle_alpha 118.4305 _cell_angle_beta 60.31 _cell_angle_gamma 73.5392 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398233510 0.595889710 0.183491620 C2 C 0.242676380 0.558670320 0.213654180 C3 C 0.152807520 0.607701320 0.291735710 C4 C 0.009627890 0.585409420 0.329800300 C5 C -0.050358160 0.513552020 0.292006860 C6 C 0.039422770 0.463908420 0.213427290 C7 C 0.189573520 0.490045110 0.175867140 C8 C 0.387595330 0.671399350 0.252682740 C9 C 0.241532290 0.676738520 0.315637690 C10 C 0.207971350 0.739750700 0.383235320 C11 C 0.317849240 0.800099620 0.391211480 C12 C 0.465097050 0.795121970 0.328095480 C13 C 0.494880000 0.727529870 0.258085940 C14 C 0.659261010 0.451469380 0.090061050 C15 C 0.708175800 0.472832370 0.036498960 C16 C 0.931153720 0.357675650 -0.049439510 C17 C 1.114890160 0.216560160 -0.085824530 C18 C 1.066975100 0.194240260 -0.032310670 C19 C 0.829143490 0.319085130 0.057836600 C20 C 0.303356420 0.702021430 0.177568900 C21 C 0.490240170 0.626251770 0.090082120 C22 C 0.443943220 0.700652640 0.070346810 C23 C 0.210376930 0.853278610 0.136551210 C24 C 0.021394390 0.930268160 0.224748810 C25 C 0.079357330 0.846917230 0.242184150 C26 C -0.204202600 1.078089290 0.288377360 C27 C -0.265256780 1.162849700 0.272261620 C28 C 0.153559900 0.933949580 0.120218710 C29 C 1.246200000 0.057128820 -0.068193740 C30 C 1.483912460 -0.068399030 -0.157752220 C31 C 1.343700240 0.096214060 -0.172361770 C32 C -0.019732090 0.394414810 0.177350700 C33 C -0.168878540 0.367431930 0.213789690 C34 C -0.194489170 0.488117230 0.327768680 C35 C 0.570679800 0.853903360 0.336427260 C36 C 0.543104810 0.921593430 0.405643070 C37 C 0.289957320 0.865154240 0.458301080 H1 H -0.060174330 0.621185760 0.388465240 H2 H 0.258157800 0.453786350 0.117261650 H3 H 0.099091180 0.745154570 0.431385270 H4 H 0.604091590 0.722814010 0.210399860 H5 H 0.972481390 0.370834980 -0.091059920 H6 H 0.790110250 0.304505420 0.098736060 H7 H 0.581196080 0.646283430 0.005142050 H8 H -0.059326540 0.902515990 0.307592510 H9 H 1.395145520 0.102864250 -0.216913680 H10 H 1.212417290 0.039346230 -0.028930710 H11 H -0.346131100 1.136428900 0.354225590 H12 H 0.283242610 0.885501050 0.056423530 H13 H -0.107736500 1.135632240 0.171203190 H14 H 1.680165480 -0.122816190 -0.268310340 H15 H 0.374036200 0.968479300 0.513552450 H16 H 0.183426650 0.873632900 0.508174260 H17 H 0.680609320 0.850766700 0.289806370 H18 H -0.353703060 0.402070530 0.317460020 H19 H -0.269163570 0.521389570 0.386225510 H20 H 0.046134240 0.357041510 0.118877380 N1 N 1.513069990 -0.035267210 -0.204852660 N2 N -0.067692880 1.077406890 0.183749390 N3 N -0.248006760 0.420243320 0.290824600 N4 N 0.395403830 0.921053600 0.464207080 O1 O -0.456852000 1.292925350 0.322918550 O2 O 1.655285830 -0.193820710 -0.196327460 O3 O -0.232628020 0.307592410 0.187837290 O4 O 0.627091120 0.976749460 0.419503810 #END data_SH1_00056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.5625 _cell_length_b 32.6282 _cell_length_c 15.5273 _cell_angle_alpha 146.6249 _cell_angle_beta 138.493 _cell_angle_gamma 27.6102 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179839820 0.244565810 0.421605000 C2 C 0.181562170 0.181096000 0.244470700 C3 C 0.373233450 0.071478240 0.185061540 C4 C 0.407211390 0.000663200 0.029297160 C5 C 0.252522590 0.035617810 -0.074021280 C6 C 0.059229020 0.145822100 -0.015068600 C7 C 0.030998760 0.217256370 0.149967690 C8 C 0.390983080 0.159489210 0.456991520 C9 C 0.501464970 0.058245710 0.315192870 C10 C 0.693875790 -0.028918290 0.320213410 C11 C 0.784702660 -0.019299100 0.466064450 C12 C 0.674424480 0.082344500 0.609258820 C13 C 0.472181300 0.171741160 0.597689550 C14 C 0.127907810 0.340842830 0.515784040 C15 C -0.044372050 0.437746720 0.607281600 C16 C -0.116348290 0.533384670 0.700262620 C17 C -0.020444110 0.536890250 0.706379850 C18 C 0.153026160 0.439682610 0.614622080 C19 C 0.222972690 0.340982210 0.518531180 C20 C 0.018868530 0.296835550 0.469140980 C21 C -0.111145320 0.410800200 0.578716220 C22 C -0.265632910 0.473146990 0.636400950 C23 C -0.297615500 0.425064400 0.587799510 C24 C -0.167368700 0.310415780 0.477554680 C25 C -0.006758510 0.248278420 0.420263260 C26 C -0.199676480 0.264658030 0.431235510 C27 C -0.358702760 0.325183280 0.486959020 C28 C -0.451624800 0.484309550 0.642390190 C29 C 0.244803300 0.443963610 0.621405520 C30 C 0.177351180 0.541419420 0.716317880 C31 C -0.086888750 0.631437420 0.798456440 C32 C -0.089555020 0.178849770 -0.116132320 C33 C -0.064243100 0.108935820 -0.280690750 C34 C 0.278704760 -0.032603080 -0.232654460 C35 C 0.763790630 0.090791050 0.749897820 C36 C 0.964862840 0.002732950 0.763716870 C37 C 0.978909910 -0.104861610 0.477957180 H1 H 0.549855520 -0.082095400 -0.018251400 H2 H -0.112195290 0.299736240 0.196020250 H3 H 0.780069810 -0.105855870 0.215380410 H4 H 0.387646810 0.248176640 0.703267740 H5 H -0.245518330 0.607306010 0.770114840 H6 H 0.352147320 0.267681370 0.449283510 H7 H -0.365410440 0.558928000 0.718825610 H8 H 0.091899620 0.162653800 0.337980030 H9 H -0.214969580 0.707587480 0.870562850 H10 H 0.374013040 0.372079180 0.553585900 H11 H -0.103612910 0.179405620 0.349233690 H12 H -0.555749800 0.570136550 0.724731120 H13 H -0.591425510 0.480977170 0.635222810 H14 H -0.043452300 0.701989830 0.869718610 H15 H 1.202914140 -0.156612620 0.624337920 H16 H 1.071938550 -0.183469200 0.377318410 H17 H 0.683030520 0.166073660 0.857153420 H18 H 0.151050600 -0.048064120 -0.443168080 H19 H 0.417777590 -0.115962200 -0.286564310 H20 H -0.233957370 0.260693510 -0.073459760 N1 N 0.006241420 0.632377760 0.801956640 N2 N -0.478226030 0.436965770 0.594650410 N3 N 0.130562760 0.002456750 -0.327129900 N4 N 1.060567740 -0.093520620 0.616707920 O1 O -0.401382550 0.293715610 0.454538650 O2 O 0.245907040 0.554822610 0.731489640 O3 O -0.183959810 0.128990610 -0.380433970 O4 O 1.058694620 0.000747490 0.880693370 #END data_SH1_00057 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.8351 _cell_length_b 31.053 _cell_length_c 14.4692 _cell_angle_alpha 143.6566 _cell_angle_beta 137.1497 _cell_angle_gamma 22.9204 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.504705680 0.241170990 0.207137900 C2 C 0.575931420 0.220578890 0.335860240 C3 C 0.732911420 0.178077980 0.404657310 C4 C 0.818160190 0.153914550 0.522196120 C5 C 0.751282100 0.170884200 0.576382240 C6 C 0.593349420 0.213639770 0.507702730 C7 C 0.508430230 0.237805400 0.384218790 C8 C 0.637774190 0.205888350 0.209779650 C9 C 0.770772780 0.169090520 0.327461450 C10 C 0.902795360 0.133827560 0.349623060 C11 C 0.908390810 0.133606510 0.256008640 C12 C 0.774983100 0.170525000 0.137340730 C13 C 0.638710000 0.206857560 0.118600600 C14 C 0.500298720 0.161519470 0.047658330 C15 C 0.317384330 0.242898520 -0.009164140 C16 C 0.282697540 0.191208560 -0.149968350 C17 C 0.427974920 0.056666290 -0.240275850 C18 C 0.612421010 -0.025834420 -0.183836900 C19 C 0.641786050 0.033331710 -0.034779210 C20 C 0.304795400 0.376714570 0.235283970 C21 C 0.197669170 0.374670430 0.105728030 C22 C 0.015060740 0.485795380 0.106881430 C23 C -0.068898720 0.603564840 0.236574430 C24 C 0.038053280 0.606361190 0.367380950 C25 C 0.229908040 0.486686730 0.360493440 C26 C -0.044613450 0.720939120 0.492419700 C27 C -0.235321280 0.840974920 0.501359980 C28 C -0.253114210 0.718836260 0.243896830 C29 C 0.752137470 -0.156015960 -0.272223850 C30 C 0.725552000 -0.216617840 -0.420795570 C31 C 0.400662190 -0.000748010 -0.383543440 C32 C 0.529700810 0.229755510 0.561034960 C33 C 0.612402610 0.206182280 0.683775990 C34 C 0.832245550 0.147829930 0.694944350 C35 C 0.781615060 0.169989160 0.047319270 C36 C 0.916185500 0.134128880 0.064267650 C37 C 1.038948400 0.098794500 0.273425370 H1 H 0.936306140 0.121901880 0.575814270 H2 H 0.390486320 0.269758540 0.331619870 H3 H 1.004264450 0.105784240 0.437233560 H4 H 0.538104520 0.234673580 0.030669180 H5 H 0.146518510 0.250250680 -0.195259130 H6 H 0.778453260 -0.026692490 0.009190120 H7 H -0.068423110 0.486836530 0.011020690 H8 H 0.311828200 0.486926750 0.456990110 H9 H 0.267777510 0.053377160 -0.434505440 H10 H 0.889907270 -0.218266660 -0.231290460 H11 H 0.033746960 0.724076180 0.590367530 H12 H -0.343018600 0.725648000 0.151694580 H13 H -0.463526180 0.912182640 0.371765200 H14 H 0.518618540 -0.168806890 -0.570825040 H15 H 1.137092320 0.073822500 0.197281030 H16 H 1.143528740 0.069944730 0.358898670 H17 H 0.682972180 0.197298500 -0.041319120 H18 H 0.826588820 0.147474400 0.830495420 H19 H 0.950417970 0.115755950 0.752699250 H20 H 0.412253810 0.261543650 0.510723080 N1 N 0.539866990 -0.127564520 -0.466008890 N2 N -0.328491490 0.828193810 0.367371090 N3 N 0.766435800 0.164585500 0.743588220 N4 N 1.040957290 0.099479700 0.183741080 O1 O -0.322597010 0.947309510 0.605029210 O2 O 0.837667370 -0.329744510 -0.508481500 O3 O 0.568469310 0.217045390 0.740057020 O4 O 0.935289970 0.130041880 -0.008000080 #END data_SH1_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 23.4361 _cell_length_b 8.9666 _cell_length_c 24.4221 _cell_angle_alpha 90.0 _cell_angle_beta 119.7876 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235090400 0.273645810 0.632553850 C2 C 0.306048960 0.326187610 0.657476510 C3 C 0.344041320 0.306317370 0.725041860 C4 C 0.408849650 0.346163340 0.757015360 C5 C 0.438672050 0.407384650 0.723312460 C6 C 0.400742190 0.427702860 0.655307620 C7 C 0.332654360 0.383944840 0.623839030 C8 C 0.236622830 0.221660350 0.693099910 C9 C 0.301530730 0.242302690 0.746854830 C10 C 0.313814760 0.203049910 0.805778360 C11 C 0.262240100 0.141680920 0.813837870 C12 C 0.196789120 0.120583540 0.759953810 C13 C 0.186392220 0.163737750 0.698884840 C14 C 0.183887620 0.395670350 0.597276100 C15 C 0.138260500 0.347886420 0.533712840 C16 C 0.088405610 0.440137120 0.493903810 C17 C 0.081724990 0.583598360 0.515481540 C18 C 0.127460380 0.632442940 0.579395390 C19 C 0.179129330 0.531097640 0.619466950 C20 C 0.213813860 0.151062430 0.582356590 C21 C 0.156586730 0.198106580 0.524576210 C22 C 0.129375260 0.105295750 0.473475930 C23 C 0.157791380 -0.038017900 0.477552260 C24 C 0.215387960 -0.086127290 0.535551200 C25 C 0.242175660 0.015786220 0.588031090 C26 C 0.242527390 -0.225146630 0.538994210 C27 C 0.216565190 -0.328071360 0.487272870 C28 C 0.132296770 -0.136415570 0.427311380 C29 C 0.120547010 0.771599730 0.599821200 C30 C 0.069453670 0.873976620 0.560632790 C31 C 0.032198420 0.681451610 0.477225640 C32 C 0.430100420 0.487109420 0.623123010 C33 C 0.497779840 0.531305560 0.653621250 C34 C 0.504047070 0.449637020 0.753264700 C35 C 0.147191030 0.061043690 0.768278970 C36 C 0.156601030 0.017452210 0.828675190 C37 C 0.271909500 0.100025400 0.872371710 H1 H 0.438457680 0.332373180 0.807757510 H2 H 0.303604580 0.398276600 0.573133060 H3 H 0.362137240 0.217422020 0.846918500 H4 H 0.137894690 0.148822440 0.658156050 H5 H 0.053491120 0.406895900 0.445942400 H6 H 0.213700780 0.565626040 0.667281250 H7 H 0.086394780 0.137981380 0.429536720 H8 H 0.285118650 -0.018199030 0.631669650 H9 H -0.004017650 0.654275010 0.428982370 H10 H 0.154319420 0.809027070 0.647301650 H11 H 0.285395600 -0.262036430 0.581938140 H12 H 0.089507810 -0.109800910 0.382345580 H13 H 0.141047370 -0.341899990 0.395431280 H14 H -0.009338940 0.886704250 0.470424390 H15 H 0.230014360 0.012376030 0.921620320 H16 H 0.319061200 0.111823160 0.915051100 H17 H 0.098303520 0.044880940 0.728488920 H18 H 0.578739450 0.537585890 0.742695890 H19 H 0.535933680 0.438444520 0.803776290 H20 H 0.402312130 0.502691820 0.572507840 N1 N 0.027084780 0.815740860 0.498770820 N2 N 0.160041540 -0.270545320 0.432469800 N3 N 0.530819060 0.506943190 0.720372210 N4 N 0.222494070 0.042559740 0.878568660 O1 O 0.236238010 -0.452755360 0.484857510 O2 O 0.058600160 0.998730550 0.573440340 O3 O 0.528770050 0.584600220 0.630261380 O4 O 0.116795440 -0.035883890 0.841641230 #END data_SH1_00059 loop_ _symmetry_equiv_pos_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 15.8537 _cell_length_b 19.9429 _cell_length_c 20.0765 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499998290 0.369890480 0.613023770 C2 C 0.561326330 0.327608550 0.654576190 C3 C 0.647471480 0.343995560 0.637642950 C4 C 0.712540010 0.312002640 0.668935800 C5 C 0.694880750 0.262423960 0.718317750 C6 C 0.608335930 0.245670430 0.735622170 C7 C 0.542061900 0.280817030 0.701214510 C8 C 0.560321000 0.412165660 0.570557940 C9 C 0.646856180 0.395775820 0.586199020 C10 C 0.711163320 0.427762050 0.553931760 C11 C 0.692322050 0.477335770 0.504818040 C12 C 0.605378060 0.494092900 0.488814120 C13 C 0.539940910 0.458953470 0.524212780 C14 C 0.438658630 0.327599390 0.571493410 C15 C 0.352518350 0.343976350 0.588449770 C16 C 0.287443390 0.311970220 0.557177380 C17 C 0.305093550 0.262400210 0.507784460 C18 C 0.391633970 0.245659070 0.490456650 C19 C 0.457914660 0.280808790 0.524852410 C20 C 0.439687090 0.412182350 0.655485290 C21 C 0.353147940 0.395767690 0.639882690 C22 C 0.288848660 0.427751740 0.672161060 C23 C 0.307700830 0.477337330 0.721259530 C24 C 0.394647320 0.494121640 0.737223780 C25 C 0.460076880 0.458995990 0.701802380 C26 C 0.412211350 0.542216670 0.784864370 C27 C 0.347956670 0.577691670 0.820631280 C28 C 0.245141280 0.511250100 0.755460370 C29 C 0.408033710 0.197577220 0.442545220 C30 C 0.342919330 0.162070430 0.407793600 C31 C 0.241712150 0.228465600 0.474562770 C32 C 0.591928500 0.197571180 0.783514460 C33 C 0.657036560 0.162069230 0.818279090 C34 C 0.758256090 0.228486490 0.751543360 C35 C 0.587823740 0.542186160 0.441169850 C36 C 0.652087280 0.577676940 0.405428150 C37 C 0.754889150 0.511259940 0.470637450 H1 H 0.777793880 0.323395980 0.657121220 H2 H 0.477133320 0.268981530 0.713473760 H3 H 0.776688770 0.416368300 0.564766870 H4 H 0.474729040 0.470789760 0.512932670 H5 H 0.222192090 0.323352610 0.569010270 H6 H 0.522842440 0.268978330 0.512585550 H7 H 0.223321110 0.416337790 0.661355250 H8 H 0.525290270 0.470862330 0.713047750 H9 H 0.175504120 0.237751980 0.484312590 H10 H 0.472216600 0.184747590 0.429276440 H11 H 0.476704980 0.555082430 0.797120930 H12 H 0.178707930 0.501931470 0.746750960 H13 H 0.218478530 0.582245290 0.826224450 H14 H 0.213329310 0.157456450 0.404230200 H15 H 0.781567300 0.582261620 0.399883620 H16 H 0.821320360 0.501959590 0.479374300 H17 H 0.523332430 0.555031710 0.428885100 H18 H 0.786627440 0.157465670 0.821866380 H19 H 0.824465790 0.237781030 0.741808340 H20 H 0.527743860 0.184728490 0.796766210 N1 N 0.260149740 0.182069380 0.428312150 N2 N 0.264702690 0.557657450 0.801409980 N3 N 0.739810560 0.182075890 0.797777620 N4 N 0.735337240 0.557667250 0.424684680 O1 O 0.355876240 0.620812890 0.863411800 O2 O 0.349794000 0.118945350 0.364906800 O3 O 0.650152370 0.118942910 0.861166900 O4 O 0.644177670 0.620793060 0.362647280 #END data_SH1_00060 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.5412 _cell_length_b 9.2852 _cell_length_c 26.929 _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 0.607556140 0.233523450 0.379723300 C2 C 0.578684750 0.108657180 0.402487490 C3 C 0.528013900 0.146959180 0.406808710 C4 C 0.495663900 0.050779070 0.426267510 C5 C 0.512221620 -0.087378460 0.442254060 C6 C 0.563166250 -0.126685170 0.438017600 C7 C 0.595773550 -0.021520470 0.417260780 C8 C 0.567962420 0.347206470 0.371509750 C9 C 0.521447570 0.293027050 0.387837020 C10 C 0.480984860 0.377320100 0.383853430 C11 C 0.484970820 0.518838680 0.363507420 C12 C 0.531666710 0.574093230 0.346997520 C13 C 0.573186550 0.481032510 0.351999830 C14 C 0.649145700 0.286246150 0.412949040 C15 C 0.694888710 0.275830160 0.386927620 C16 C 0.736861580 0.317409320 0.409837300 C17 C 0.735212020 0.371062110 0.459501780 C18 C 0.689304770 0.381860370 0.485922370 C19 C 0.646127830 0.336648350 0.460138580 C20 C 0.634432350 0.191943850 0.331945530 C21 C 0.685879550 0.218080600 0.337326970 C22 C 0.716722420 0.188301390 0.298951850 C23 C 0.697826130 0.131348310 0.253647870 C24 C 0.646087950 0.104767120 0.247961300 C25 C 0.615134190 0.137970490 0.289489150 C26 C 0.628165510 0.049567350 0.203929130 C27 C 0.658399540 0.015852300 0.162204470 C28 C 0.727367230 0.099221230 0.213624850 C29 C 0.688110370 0.433982030 0.534011710 C30 C 0.730690450 0.479469740 0.560275190 C31 C 0.776554350 0.414675930 0.484470040 C32 C 0.578822090 -0.260765580 0.453616950 C33 C 0.546918550 -0.366815520 0.474365490 C34 C 0.481084360 -0.188862460 0.462223700 C35 C 0.535125870 0.711302800 0.327343280 C36 C 0.494219700 0.805467570 0.322073230 C37 C 0.445228690 0.608757960 0.358608730 H1 H 0.457417520 0.076919070 0.429913220 H2 H 0.633895760 -0.048952610 0.413813030 H3 H 0.445627500 0.339158520 0.395844980 H4 H 0.608308380 0.520419010 0.339885140 H5 H 0.771682830 0.310649760 0.391106050 H6 H 0.611563370 0.343919660 0.479258340 H7 H 0.755508650 0.206960910 0.302052850 H8 H 0.576449380 0.118859880 0.285920320 H9 H 0.812264470 0.410356040 0.467637350 H10 H 0.654132370 0.442464840 0.554005280 H11 H 0.589718570 0.029383480 0.199311670 H12 H 0.766312940 0.115612940 0.214605220 H13 H 0.730508370 0.022481700 0.142325280 H14 H 0.804395130 0.496425230 0.549191440 H15 H 0.420735430 0.806532370 0.335887410 H16 H 0.409082290 0.576438890 0.369947980 H17 H 0.569707380 0.753461970 0.314945340 H18 H 0.474598440 -0.391676640 0.491545370 H19 H 0.442580180 -0.168731220 0.466749270 H20 H 0.616660120 -0.291100880 0.450626540 N1 N 0.773931310 0.464728770 0.531185670 N2 N 0.708602660 0.045717530 0.171450200 N3 N 0.497661740 -0.318002760 0.476961720 N4 N 0.450037170 0.741394330 0.339330560 O1 O 0.646736140 -0.032935450 0.121787540 O2 O 0.734028010 0.526885370 0.602462250 O3 O 0.556550610 -0.487764130 0.489286210 O4 O 0.492915340 0.927774950 0.305391570 #END data_SH1_00061 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.172 _cell_length_b 8.879 _cell_length_c 30.5244 _cell_angle_alpha 90.0 _cell_angle_beta 52.6236 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250360790 0.257308020 0.955410760 C2 C 0.200127970 0.308096850 0.926833380 C3 C 0.081267540 0.287407580 0.963099590 C4 C 0.019767760 0.325651300 0.945756070 C5 C 0.073589810 0.385988990 0.891723660 C6 C 0.193187600 0.407135310 0.854995110 C7 C 0.254196330 0.365093180 0.875239270 C8 C 0.147497210 0.205409220 1.011862710 C9 C 0.049038840 0.224537990 1.015167220 C10 C -0.052280280 0.185107960 1.062156580 C11 C -0.060164750 0.125085130 1.107822180 C12 C 0.038573840 0.105512060 1.104794590 C13 C 0.143322910 0.148760110 1.054369980 C14 C 0.338327640 0.133765180 0.923785500 C15 C 0.442575360 0.182705820 0.910832670 C16 C 0.532627410 0.089414720 0.882618400 C17 C 0.523029860 -0.056292590 0.866084570 C18 C 0.418369970 -0.106319820 0.878979850 C19 C 0.326002080 -0.003791810 0.908772990 C20 C 0.315496530 0.381992730 0.959151930 C21 C 0.428596420 0.334706400 0.932486960 C22 C 0.501380380 0.429224960 0.931025850 C23 C 0.465028300 0.574571770 0.955942270 C24 C 0.351321190 0.622934330 0.982854830 C25 C 0.277911870 0.519154920 0.983274500 C26 C 0.316972240 0.763944900 1.006853150 C27 C 0.388815430 0.868754340 1.006845630 C28 C 0.535135570 0.674777030 0.955674940 C29 C 0.409966050 -0.247660380 0.862779260 C30 C 0.500958480 -0.351231250 0.833102890 C31 C 0.611437450 -0.155303510 0.837463820 C32 C 0.244489280 0.465643700 0.802744330 C33 C 0.185173510 0.508117760 0.781876130 C34 C 0.015458020 0.426584120 0.872035060 C35 C 0.030014870 0.047292240 1.149259990 C36 C -0.073481650 0.003622440 1.199770720 C37 C -0.160529380 0.083315910 1.156367010 H1 H -0.069617830 0.311215520 0.972199500 H2 H 0.343455850 0.380079150 0.848422230 H3 H -0.127481860 0.198361540 1.065683490 H4 H 0.217847210 0.134960140 1.051362010 H5 H 0.611856510 0.123494000 0.872380320 H6 H 0.247295880 -0.039165200 0.918748260 H7 H 0.586761310 0.396399760 0.911256710 H8 H 0.192808800 0.553285420 1.003163140 H9 H 0.692402610 -0.127385180 0.826138520 H10 H 0.332448780 -0.285991230 0.872173390 H11 H 0.232523110 0.801042740 1.026987990 H12 H 0.621124610 0.648127730 0.936565890 H13 H 0.550625300 0.883499900 0.979034260 H14 H 0.665233190 -0.363500800 0.801474030 H15 H -0.239359710 -0.003155350 1.234072040 H16 H -0.238207340 0.093995410 1.162215650 H17 H 0.102989760 0.032267670 1.147433710 H18 H 0.025012850 0.512502780 0.806937610 H19 H -0.073792520 0.414691080 0.896580970 H20 H 0.333453970 0.481840350 0.775083070 N1 N 0.600040070 -0.291711120 0.822429760 N2 N 0.498702620 0.810816550 0.979430040 N3 N 0.068249240 0.483069910 0.821018480 N4 N -0.165499480 0.027164210 1.198674310 O1 O 0.367872010 0.995269820 1.026565750 O2 O 0.503285780 -0.477874300 0.816769040 O3 O 0.221322010 0.560518100 0.736819510 O4 O -0.091008180 -0.048661060 1.241430950 #END data_SH1_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.0085 _cell_length_b 19.3434 _cell_length_c 18.6527 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999965220 0.588513010 0.238274240 C2 C 1.122358230 0.538662550 0.262651370 C3 C 1.074922420 0.467894930 0.253200160 C4 C 1.167516770 0.414877510 0.271647730 C5 C 1.310997380 0.429838430 0.300241480 C6 C 1.359502270 0.500937250 0.309902380 C7 C 1.257799240 0.554911850 0.289632430 C8 C 0.877585710 0.538655690 0.213898270 C9 C 0.925044090 0.467890520 0.223342590 C10 C 0.832457500 0.414868630 0.204897020 C11 C 0.688966800 0.429824330 0.176312200 C12 C 0.640443320 0.500920940 0.166656520 C13 C 0.742136030 0.554899910 0.186924510 C14 C 0.949504000 0.638370140 0.297380410 C15 C 0.969138280 0.709135170 0.274476720 C16 C 0.930984700 0.762155750 0.319202020 C17 C 0.871757270 0.747198580 0.388494610 C18 C 0.851674430 0.676101900 0.411910070 C19 C 0.893601590 0.622124280 0.362786830 C20 C 1.050454480 0.638363930 0.179165490 C21 C 1.030958890 0.709131530 0.202090590 C22 C 1.069194070 0.762149430 0.157378670 C23 C 1.128368650 0.747188250 0.088077470 C24 C 1.148300560 0.676090410 0.064636690 C25 C 1.106285860 0.622114880 0.113745370 C26 C 1.205722270 0.662170400 -0.002586500 C27 C 1.248169180 0.715186490 -0.052186540 C28 C 1.168947280 0.798799510 0.040661520 C29 C 0.794211150 0.662184260 0.479125250 C30 C 0.751873310 0.715202480 0.528744380 C31 C 0.831258130 0.798811760 0.435923950 C32 C 1.498679530 0.514857510 0.337647270 C33 C 1.601401010 0.461842010 0.358124180 C34 C 1.409195370 0.378227760 0.319815370 C35 C 0.501254650 0.514836460 0.138921950 C36 C 0.398539210 0.461815930 0.118452560 C37 C 0.590768960 0.378209540 0.156749620 H1 H 1.134534100 0.361281930 0.265076900 H2 H 1.292077810 0.608245210 0.296454990 H3 H 0.865454050 0.361274440 0.211461310 H4 H 0.707852500 0.608232700 0.180106260 H5 H 0.944645890 0.815750220 0.303280550 H6 H 0.879423290 0.568790630 0.379330970 H7 H 1.055644200 0.815744800 0.173318560 H8 H 1.120350790 0.568781360 0.097178210 H9 H 0.842399740 0.853169570 0.422935580 H10 H 0.778808900 0.609451100 0.497072170 H11 H 1.221007240 0.609436840 -0.020555900 H12 H 1.157916090 0.853158100 0.053669370 H13 H 1.253798890 0.821355820 -0.058585710 H14 H 0.746452300 0.821372280 0.535179960 H15 H 0.385242080 0.355645890 0.115810100 H16 H 0.617682600 0.323852300 0.162111490 H17 H 0.464057220 0.567568770 0.131520230 H18 H 1.614706070 0.355671400 0.360778510 H19 H 1.382290540 0.323869410 0.314454130 H20 H 1.535867950 0.567590990 0.345051670 N1 N 0.775811090 0.783240570 0.500782280 N2 N 1.224354990 0.783225700 -0.024203040 N3 N 1.543493900 0.393801930 0.346584780 N4 N 0.456462930 0.393778910 0.129986750 O1 O 1.299668470 0.709122180 -0.112460670 O2 O 0.700388140 0.709141150 0.589019670 O3 O 1.726201320 0.467908020 0.382997810 O4 O 0.273738130 0.467875220 0.093591390 #END data_SH1_00063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.02 _cell_length_b 13.3359 _cell_length_c 23.046 _cell_angle_alpha 90.0 _cell_angle_beta 95.4538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311220710 0.684700700 0.660990870 C2 C 0.355743620 0.601567870 0.652777300 C3 C 0.375056990 0.556171390 0.708198240 C4 C 0.414956540 0.480097180 0.710857630 C5 C 0.437365140 0.445888390 0.658666040 C6 C 0.418127180 0.491217180 0.602729220 C7 C 0.376025880 0.571101530 0.602278280 C8 C 0.307175980 0.681926350 0.727015650 C9 C 0.345314620 0.605372800 0.753656390 C10 C 0.348463810 0.590088060 0.812480990 C11 C 0.313916190 0.650081240 0.847327290 C12 C 0.275432210 0.727270540 0.820817290 C13 C 0.273707550 0.740395510 0.758674950 C14 C 0.329610090 0.787324150 0.638906530 C15 C 0.285918810 0.825132260 0.595206570 C16 C 0.293627090 0.915949490 0.569618950 C17 C 0.344981280 0.973048180 0.586312550 C18 C 0.389140980 0.935476300 0.630267150 C19 C 0.378948030 0.839386110 0.655896610 C20 C 0.252354450 0.667965000 0.625252460 C21 C 0.238613430 0.752042910 0.586844080 C22 C 0.187872770 0.752553020 0.550921390 C23 C 0.148654860 0.669697130 0.551591590 C24 C 0.162192700 0.584815890 0.590133010 C25 C 0.216194110 0.587931140 0.627125880 C26 C 0.123911470 0.504945270 0.590433540 C27 C 0.069979160 0.500501630 0.553936720 C28 C 0.096720050 0.666249770 0.516162560 C29 C 0.438714920 0.991377630 0.646120730 C30 C 0.449622180 1.087136140 0.621101300 C31 C 0.355025970 1.065399500 0.561863540 C32 C 0.440110130 0.457529860 0.552445160 C33 C 0.482027050 0.378139990 0.552030570 C34 C 0.477812720 0.369192730 0.658809000 C35 C 0.242155860 0.784950980 0.854962830 C36 C 0.243290120 0.772988980 0.916859300 C37 C 0.315381160 0.637851470 0.907037700 H1 H 0.430167980 0.444750770 0.751937900 H2 H 0.361173550 0.605792600 0.560957810 H3 H 0.376762480 0.533076340 0.833551150 H4 H 0.245261280 0.797606050 0.738146410 H5 H 0.261468780 0.946018800 0.536684860 H6 H 0.411408260 0.810163550 0.688747300 H7 H 0.176536590 0.814792680 0.521668610 H8 H 0.227012850 0.525293070 0.656160100 H9 H 0.324473790 1.099094510 0.528829870 H10 H 0.471846630 0.964100500 0.678792560 H11 H 0.133571540 0.441398100 0.618951560 H12 H 0.083158710 0.726179970 0.486124360 H13 H 0.022707000 0.585434770 0.491589560 H14 H 0.410732580 1.185068990 0.560261910 H15 H 0.283755740 0.685889200 0.982453520 H16 H 0.342789000 0.582185220 0.930394000 H17 H 0.213372970 0.842598980 0.835666550 H18 H 0.527770350 0.282304520 0.609557440 H19 H 0.494539160 0.331193040 0.698488410 H20 H 0.426080300 0.490750140 0.510589730 N1 N 0.403731090 1.117495040 0.578402640 N2 N 0.060651640 0.587335590 0.517694490 N3 N 0.498153550 0.338529760 0.609045990 N4 N 0.282401700 0.695353190 0.938743550 O1 O 0.033051050 0.434409620 0.550481710 O2 O 0.491474350 1.142775800 0.631583220 O3 O 0.504340210 0.342401420 0.510661920 O4 O 0.216063390 0.819182050 0.951195830 #END data_SH1_00064 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 30.1029 _cell_length_b 8.6921 _cell_length_c 83.1479 _cell_angle_alpha 90.0 _cell_angle_beta 8.1901 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257082200 0.718768810 0.276861300 C2 C 0.554643000 0.663925280 0.178707200 C3 C 0.822279630 0.686323950 0.072508230 C4 C 1.112450600 0.645014230 -0.026251770 C5 C 1.149256440 0.579760480 -0.023795670 C6 C 0.880959990 0.556880040 0.082773440 C7 C 0.580346200 0.602323630 0.184430720 C8 C 0.383385840 0.774866600 0.215370800 C9 C 0.717416960 0.754266410 0.094957640 C10 C 0.878021600 0.796908520 0.023936400 C11 C 0.714033810 0.861766180 0.069381440 C12 C 0.377848370 0.882843250 0.190484880 C13 C 0.219547400 0.836043130 0.261674090 C14 C 0.008915800 0.592653320 0.364180220 C15 C -0.277810510 0.640385370 0.474567070 C16 C -0.530589660 0.544760900 0.565123520 C17 C -0.509524300 0.397837740 0.549969630 C18 C -0.221710040 0.349023630 0.439118410 C19 C 0.037846140 0.453996870 0.346469320 C20 C 0.081412260 0.843632120 0.349181210 C21 C -0.233415490 0.794066180 0.465382150 C22 C -0.431345780 0.888323030 0.544592180 C23 C -0.325266050 1.035643200 0.511851560 C24 C -0.008721170 1.086308220 0.395057120 C25 C 0.190567080 0.982729480 0.314875040 C26 C 0.091673880 1.229202910 0.364243780 C27 C -0.103225750 1.333836620 0.442825480 C28 C -0.515534920 1.135657700 0.588461400 C29 C -0.203797130 0.206498140 0.425366980 C30 C -0.459569960 0.100483850 0.516540950 C31 C -0.758004000 0.296491050 0.638621030 C32 C 0.919178190 0.493572150 0.084208090 C33 C 1.216427500 0.447646060 -0.016066170 C34 C 1.437368450 0.535871310 -0.121142880 C35 C 0.221292950 0.945778360 0.233619910 C36 C 0.374803900 0.993024990 0.164118500 C37 C 0.864730230 0.906932490 0.001453870 H1 H 1.317203290 0.660642120 -0.107122020 H2 H 0.377615000 0.586125350 0.264687030 H3 H 1.128939290 0.782645650 -0.066817410 H4 H -0.031159750 0.850887540 0.352202200 H5 H -0.748612180 0.577885930 0.648905410 H6 H 0.254388510 0.419546160 0.263181790 H7 H -0.668906260 0.853804190 0.632415770 H8 H 0.427384550 1.018577270 0.227394240 H9 H -0.981079960 0.323379730 0.723999220 H10 H 0.009314310 0.169062320 0.343222680 H11 H 0.326816420 1.268019640 0.277542380 H12 H -0.754531970 1.107353800 0.677133000 H13 H -0.550509680 1.346079740 0.611977610 H14 H -0.914787550 0.085480240 0.687334730 H15 H 0.816824620 1.000377390 -0.003878540 H16 H 1.114634840 0.895416620 -0.089610240 H17 H -0.028900670 0.961957650 0.323623210 H18 H 1.677066290 0.442945010 -0.188049940 H19 H 1.649616870 0.548756190 -0.204145100 H20 H 0.721033320 0.476057730 0.163067920 N1 N -0.731614460 0.158990080 0.621922700 N2 N -0.409555400 1.273565730 0.555299190 N3 N 1.465141900 0.474761850 -0.116329140 N4 N 0.704561040 0.967635480 0.046505340 O1 O -0.040476780 1.461878660 0.425469280 O2 O -0.470763250 -0.027408160 0.514480620 O3 O 1.277973330 0.390969960 -0.025052880 O4 O 0.261713090 1.049521510 0.192519170 #END data_SH1_00065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.7095 _cell_length_b 13.7734 _cell_length_c 20.2326 _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 0.499982680 0.750009520 0.070326490 C2 C 0.553562220 0.796506290 0.028653470 C3 C 0.559954460 0.898235010 0.044805510 C4 C 0.605100710 0.953755040 0.013273520 C5 C 0.645779820 0.910698040 -0.035591990 C6 C 0.639625530 0.808355860 -0.052105260 C7 C 0.591324330 0.753033220 -0.017464960 C8 C 0.476464680 0.836047280 0.111993970 C9 C 0.512748120 0.922446020 0.095840760 C10 C 0.499569600 1.007878000 0.127367350 C11 C 0.449865390 1.011171670 0.176227650 C12 C 0.413146280 0.924504510 0.192742840 C13 C 0.428901750 0.836331110 0.158108400 C14 C 0.446425710 0.703488240 0.028637880 C15 C 0.440053770 0.601754130 0.044780500 C16 C 0.394928630 0.546216300 0.013230180 C17 C 0.354243460 0.589267290 -0.035632820 C18 C 0.360377350 0.691615540 -0.052134440 C19 C 0.408664920 0.746952160 -0.017485330 C20 C 0.523494290 0.663987570 0.112014740 C21 C 0.487247140 0.577565440 0.095833340 C22 C 0.500433770 0.492137520 0.127360730 C23 C 0.550120510 0.488864480 0.176239430 C24 C 0.586801880 0.575554020 0.192785210 C25 C 0.571028130 0.663729170 0.158161030 C26 C 0.634828290 0.571587290 0.240194590 C27 C 0.651216370 0.484520810 0.275163140 C28 C 0.565507030 0.404395950 0.209668050 C29 C 0.320729370 0.732592350 -0.099530520 C30 C 0.272412600 0.678694250 -0.134531600 C31 C 0.307765890 0.536511050 -0.069084130 C32 C 0.679260150 0.767378560 -0.099512600 C33 C 0.727591700 0.821262500 -0.134503150 C34 C 0.692263720 0.963444820 -0.069040580 C35 C 0.365112880 0.928484960 0.240143980 C36 C 0.348745590 1.015549900 0.275124710 C37 C 0.434495020 1.095639600 0.209664280 H1 H 0.610868450 1.030323770 0.024503520 H2 H 0.586045900 0.676602650 -0.029130780 H3 H 0.526121460 1.073787880 0.116138150 H4 H 0.402022520 0.770976960 0.169773790 H5 H 0.389176870 0.469641820 0.024449680 H6 H 0.413937680 0.823385210 -0.029146490 H7 H 0.473909590 0.426210870 0.116108920 H8 H 0.597874460 0.729102130 0.169858760 H9 H 0.299866250 0.459905080 -0.059930780 H10 H 0.324896720 0.808701090 -0.112176600 H11 H 0.662416510 0.635689700 0.252877480 H12 H 0.540669880 0.336471960 0.200481680 H13 H 0.623446290 0.341223920 0.279650630 H14 H 0.236240770 0.539703900 -0.139080990 H15 H 0.376560050 1.158825410 0.279644630 H16 H 0.459357900 1.163547730 0.200498360 H17 H 0.337497830 0.864399070 0.252804110 H18 H 0.763786180 0.960242100 -0.139039270 H19 H 0.700176140 1.040045720 -0.059879150 H20 H 0.675078400 0.691275810 -0.112171110 N1 N 0.270154230 0.578897480 -0.114818580 N2 N 0.612494410 0.403415790 0.255413830 N3 N 0.729864280 0.921056360 -0.114783580 N4 N 0.387501290 1.096632930 0.255403690 O1 O 0.692348970 0.472432020 0.317669530 O2 O 0.234940270 0.706898530 -0.177041670 O3 O 0.765067980 0.793046150 -0.177009030 O4 O 0.307609790 1.027650890 0.317620390 #END data_SH1_00066 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 25.3412 _cell_length_b 14.9091 _cell_length_c 29.0458 _cell_angle_alpha 105.6844 _cell_angle_beta 78.9836 _cell_angle_gamma 28.8265 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.883407010 0.979232330 0.958328210 C2 C 0.565243770 1.509853520 1.093373070 C3 C 0.462864560 1.599186900 1.101906580 C4 C 0.183813010 2.050754550 1.214416150 C5 C -0.005310160 2.432510170 1.323138010 C6 C 0.096216540 2.345288490 1.315264580 C7 C 0.392064870 1.863212930 1.194561110 C8 C 0.951756120 0.775144990 0.890668320 C9 C 0.699541640 1.149292540 0.977784790 C10 C 0.712922180 1.044982460 0.936934740 C11 C 0.976990660 0.565275880 0.807994280 C12 C 1.231716000 0.186848980 0.719772120 C13 C 1.206337410 0.315393140 0.767520730 C14 C 0.961169890 0.937503630 0.914586010 C15 C 1.156626170 0.658863810 0.870723440 C16 C 1.253747950 0.577273630 0.827311740 C17 C 1.161092850 0.768574120 0.825582060 C18 C 0.964411660 1.049326400 0.869573110 C19 C 0.868377130 1.125049400 0.914393400 C20 C 1.055411190 0.694512540 0.934715130 C21 C 1.214325770 0.510086640 0.883053320 C22 C 1.382736270 0.244680590 0.854878950 C23 C 1.400517500 0.151198630 0.876782190 C24 C 1.241191650 0.335636930 0.928751970 C25 C 1.066906570 0.613161930 0.956806580 C26 C 1.259898110 0.243065360 0.949613870 C27 C 1.432156010 -0.032300040 0.922300520 C28 C 1.567518260 -0.115083730 0.850043970 C29 C 0.876029300 1.232930440 0.867487350 C30 C 0.969249350 1.161396790 0.823240360 C31 C 1.252576920 0.697070460 0.782634180 C32 C -0.088733350 2.717567110 1.421129600 C33 C -0.383794670 3.199575330 1.542030320 C34 C -0.289705020 2.896331960 1.439342370 C35 C 1.486397140 -0.276564210 0.595094250 C36 C 1.515787690 -0.411307700 0.545852080 C37 C 1.002756210 0.439517320 0.761546700 H1 H 0.101628070 2.127247220 1.223316330 H2 H 0.471558240 1.791443520 1.186908370 H3 H 0.526562240 1.319494310 1.000472000 H4 H 1.394070490 0.037883470 0.703095370 H5 H 1.400632870 0.369189690 0.793855220 H6 H 0.721631360 1.333591770 0.947578460 H7 H 1.504222690 0.102084030 0.815995660 H8 H 0.946601260 0.753566030 0.995604560 H9 H 1.399053630 0.492483420 0.748151570 H10 H 0.729701040 1.442332440 0.900008670 H11 H 1.142186540 0.378672280 0.988261810 H12 H 1.693236590 -0.266173980 0.811155020 H13 H 1.703041540 -0.392747130 0.851770820 H14 H 1.230012200 0.827131950 0.750458740 H15 H 1.270789240 -0.103537230 0.606583970 H16 H 0.824073550 0.698304980 0.820566210 H17 H 1.677232990 -0.560866450 0.528660040 H18 H -0.670799860 3.587192200 1.624792500 H19 H -0.383396910 2.993562370 1.453790930 H20 H -0.015342070 2.656505490 1.416293070 N1 N 1.161926770 0.881252230 0.782069650 N2 N 1.580200700 -0.197390940 0.871621960 N3 N -0.462800320 3.248535510 1.540047750 N4 N 1.253871890 -0.014658610 0.639794480 O1 O 1.464988160 -0.136284540 0.936679820 O2 O 0.906019800 1.305123360 0.817065530 O3 O -0.565704340 3.554387690 1.641292760 O4 O 1.728052670 -0.805777630 0.438401480 #END data_SH1_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 15.9715 _cell_length_b 26.6174 _cell_length_c 9.2927 _cell_angle_alpha 90.0 _cell_angle_beta 88.5527 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.753829100 0.417235970 0.272185280 C2 C 0.819521420 0.378342480 0.315042000 C3 C 0.902897370 0.398247700 0.291378650 C4 C 0.971084880 0.369641300 0.322594230 C5 C 0.959420700 0.320103610 0.378561630 C6 C 0.875692210 0.299819120 0.402664080 C7 C 0.805941040 0.331471600 0.368055270 C8 C 0.808595360 0.461471000 0.221524020 C9 C 0.896207150 0.449151250 0.234123580 C10 C 0.956127290 0.483439630 0.194602340 C11 C 0.931648950 0.531371590 0.140959110 C12 C 0.843589190 0.544034910 0.127977430 C13 C 0.782920020 0.506598440 0.171040150 C14 C 0.694751820 0.398158960 0.156640370 C15 C 0.608814800 0.400702260 0.208526080 C16 C 0.545635600 0.385439560 0.122312380 C17 C 0.565057930 0.367027090 -0.018943720 C18 C 0.651405220 0.364362360 -0.071897520 C19 C 0.715655290 0.380892370 0.023141960 C20 C 0.692448840 0.430962030 0.395564720 C21 C 0.607404630 0.420786990 0.354829820 C22 C 0.542481080 0.430338610 0.449386840 C23 C 0.559201180 0.450372030 0.588275900 C24 C 0.644634130 0.460708840 0.630024460 C25 C 0.710799660 0.449994580 0.526489430 C26 C 0.660137750 0.480104560 0.764809720 C27 C 0.595122160 0.491003540 0.869271130 C28 C 0.495925370 0.460741050 0.688210840 C29 C 0.669530730 0.346473010 -0.208880110 C30 C 0.606449860 0.329853720 -0.304988400 C31 C 0.503630590 0.351098360 -0.110757300 C32 C 0.865093440 0.251794700 0.456893870 C33 C 0.933731610 0.219742920 0.491961000 C34 C 1.026159510 0.289513760 0.412013550 C35 C 0.820559370 0.590564820 0.075905940 C36 C 0.880025070 0.628296120 0.032524220 C37 C 0.989618510 0.567489890 0.099403370 H1 H 1.034360810 0.383716650 0.305795860 H2 H 0.743039440 0.316973290 0.385337440 H3 H 1.022348630 0.475110570 0.203021320 H4 H 0.716957110 0.515377440 0.162105550 H5 H 0.480578620 0.386968500 0.158733920 H6 H 0.780409860 0.379173100 -0.014507860 H7 H 0.478045640 0.423027180 0.421411390 H8 H 0.774905790 0.457471040 0.555739330 H9 H 0.437708210 0.351776100 -0.080213950 H10 H 0.733586360 0.344338630 -0.249335490 H11 H 0.723492430 0.487932470 0.796955890 H12 H 0.430511070 0.454198680 0.666231110 H13 H 0.466738500 0.487047300 0.890633440 H14 H 0.478313350 0.322357990 -0.309627060 H15 H 1.007696550 0.638500910 0.019116980 H16 H 1.056490420 0.561263140 0.105425290 H17 H 0.755191570 0.600367110 0.065815460 H18 H 1.062592050 0.220914130 0.488719830 H19 H 1.090628420 0.301566360 0.397478950 H20 H 0.803046670 0.236339220 0.475237510 N1 N 0.523707860 0.333950770 -0.243103580 N2 N 0.513473050 0.479570900 0.818099630 N3 N 1.013344480 0.243059370 0.464514400 N4 N 0.964808730 0.612273310 0.049328070 O1 O 0.601271440 0.508047010 0.990635030 O2 O 0.614950250 0.313456320 -0.427294520 O3 O 0.931979010 0.177025910 0.540093740 O4 O 0.867129540 0.670357230 -0.014677080 #END data_SH1_00068 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 21.9635 _cell_length_b 18.0614 _cell_length_c 14.768 _cell_angle_alpha 152.2255 _cell_angle_beta 41.948 _cell_angle_gamma 119.1489 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868056040 0.866459170 0.733736600 C2 C 0.793623760 1.067577610 1.072212500 C3 C 0.766428250 1.059005680 1.186142010 C4 C 0.700588940 1.222949740 1.483862090 C5 C 0.658975020 1.402209110 1.680976800 C6 C 0.686001830 1.411944140 1.567910960 C7 C 0.755679260 1.235144300 1.252473480 C8 C 0.880452990 0.742144260 0.666573410 C9 C 0.819602380 0.859732300 0.937751780 C10 C 0.819466480 0.777462190 0.928566600 C11 C 0.879681280 0.575160890 0.650058750 C12 C 0.941114840 0.455902280 0.376215050 C13 C 0.938603700 0.549551120 0.397906140 C14 C 0.821055380 0.830075270 0.662043440 C15 C 0.895307580 0.774888910 0.444813470 C16 C 0.869255170 0.735613270 0.348987640 C17 C 0.768490190 0.749412310 0.464584460 C18 C 0.693357040 0.804858340 0.683256270 C19 C 0.724617780 0.844742640 0.776950060 C20 C 0.977090920 0.826084850 0.534164390 C21 C 0.990851900 0.772452080 0.366516650 C22 C 1.082850690 0.730170790 0.173952780 C23 C 1.165018190 0.739344190 0.139676950 C24 C 1.151732730 0.793209280 0.307660370 C25 C 1.053336570 0.836348520 0.507555960 C26 C 1.231803360 0.801675580 0.272826540 C27 C 1.330250200 0.759272880 0.075025380 C28 C 1.259708320 0.698093620 -0.051942720 C29 C 0.595981710 0.817775410 0.793764910 C30 C 0.563468540 0.778661210 0.703233800 C31 C 0.737995790 0.711270740 0.375468560 C32 C 0.645255630 1.586291640 1.760742960 C33 C 0.575807910 1.763711060 2.075267480 C34 C 0.592008870 1.572530350 1.984177840 C35 C 0.999165510 0.260115230 0.107653000 C36 C 1.002632580 0.164370800 0.081664030 C37 C 0.882410570 0.484347270 0.627746850 H1 H 0.678947390 1.220371130 1.575024820 H2 H 0.776706810 1.239641430 1.164158180 H3 H 0.774428480 0.862599090 1.129058200 H4 H 0.983932350 0.462906760 0.195997920 H5 H 0.923609340 0.693874350 0.186017820 H6 H 0.669602800 0.886318300 0.939901940 H7 H 1.095149800 0.689504770 0.045447640 H8 H 1.042029920 0.876768420 0.634644660 H9 H 0.788954490 0.669026270 0.213576750 H10 H 0.539490750 0.858906600 0.956568500 H11 H 1.222719140 0.841611570 0.396793530 H12 H 1.276351320 0.656757510 -0.185678390 H13 H 1.404736630 0.677479940 -0.220569210 H14 H 0.621020940 0.697199470 0.421412360 H15 H 0.941288270 0.228461400 0.348516490 H16 H 0.839043040 0.561993410 0.820253070 H17 H 1.045158600 0.170056020 -0.097457180 H18 H 0.505028500 1.863169420 2.386205120 H19 H 0.567737990 1.578619030 2.087486670 H20 H 0.664874550 1.595121860 1.678887190 N1 N 0.642702370 0.725385660 0.487930930 N2 N 1.335636760 0.707913440 -0.079724760 N3 N 0.554027590 1.739113860 2.164416270 N4 N 0.939759170 0.293777480 0.362775000 O1 O 1.406034810 0.761937500 0.026349730 O2 O 0.480137300 0.785351930 0.784921840 O3 O 0.535286160 1.924984670 2.265626880 O4 O 1.050680790 -0.006229180 -0.141661300 #END data_SH1_00069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.2249 _cell_length_b 19.5575 _cell_length_c 19.4004 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865427520 0.236319900 0.981159100 C2 C 0.931581580 0.189581670 0.994110020 C3 C 0.967014170 0.207611070 1.058205030 C4 C 1.027441140 0.172239360 1.079740250 C5 C 1.055244540 0.117521610 1.038602690 C6 C 1.019867610 0.099083720 0.974034570 C7 C 0.956377400 0.137928830 0.953652160 C8 C 0.866871860 0.282959640 1.044698560 C9 C 0.927387530 0.264786460 1.089184480 C10 C 0.938851350 0.300056510 1.148997000 C11 C 0.890771810 0.354809170 1.167179250 C12 C 0.829750420 0.373389210 1.122658720 C13 C 0.820051830 0.334648670 1.060225050 C14 C 0.870202600 0.275585790 0.912875650 C15 C 0.807289400 0.260418820 0.870218490 C16 C 0.800537720 0.290132120 0.806813100 C17 C 0.855893190 0.336127310 0.783082910 C18 C 0.919363890 0.351638660 0.825735470 C19 C 0.923896250 0.318997970 0.892108200 C20 C 0.793057560 0.197133870 0.972949070 C21 C 0.760052020 0.212378010 0.907002390 C22 C 0.694935260 0.182731570 0.889043650 C23 C 0.659850150 0.136729210 0.935735950 C24 C 0.692742570 0.121144300 1.002198380 C25 C 0.761375070 0.153718630 1.018659880 C26 C 0.658310260 0.076512460 1.047034060 C27 C 0.590008970 0.043605620 1.031557150 C28 C 0.593926290 0.105271890 0.920227250 C29 C 0.972657710 0.396260510 0.802264280 C30 C 0.969100860 0.429223790 0.736374440 C31 C 0.851856170 0.367649790 0.719386470 C32 C 1.047244960 0.046009060 0.934579860 C33 C 1.110357280 0.006777510 0.954013590 C34 C 1.116206980 0.080016440 1.057894700 C35 C 0.783508490 0.426497810 1.140753800 C36 C 0.792288650 0.465630060 1.202662190 C37 C 0.899798620 0.392221350 1.227071510 H1 H 1.055054550 0.184771530 1.127673710 H2 H 0.929279590 0.124900200 0.905655770 H3 H 0.983902950 0.287416490 1.183298270 H4 H 0.774838970 0.347780090 1.026388880 H5 H 0.753820660 0.279587460 0.773781650 H6 H 0.970844560 0.329949680 0.924621820 H7 H 0.669010590 0.193332560 0.839822050 H8 H 0.786710520 0.142710650 1.068001190 H9 H 0.806534080 0.359058860 0.684280370 H10 H 1.020111400 0.408155160 0.833606790 H11 H 0.682326420 0.064564530 1.096625600 H12 H 0.565572390 0.113921260 0.871908650 H13 H 0.513875180 0.039385330 0.953344550 H14 H 0.901332570 0.433560820 0.651647900 H15 H 0.860754620 0.470605570 1.286856460 H16 H 0.943766160 0.381903820 1.263209880 H17 H 0.737930010 0.440739410 1.107982270 H18 H 1.185855550 0.001604090 1.032711870 H19 H 1.145943670 0.090228980 1.105157900 H20 H 1.021324840 0.031870450 0.886441020 N1 N 0.904733290 0.410704430 0.698381090 N2 N 0.562154450 0.062203700 0.965133180 N3 N 1.141170400 0.028803400 1.018181560 N4 N 0.853725760 0.443468580 1.242889280 O1 O 0.554787380 0.003587560 1.066834120 O2 O 1.012545410 0.469224680 0.710397860 O3 O 1.139252520 -0.040822050 0.923559940 O4 O 0.755182460 0.513244870 1.223806520 #END data_SH1_00070 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 8.3407 _cell_length_b 31.2913 _cell_length_c 29.3203 _cell_angle_alpha 90.0 _cell_angle_beta 63.5259 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163687070 0.624668740 0.597975430 C2 C 0.047172920 0.657668150 0.637564140 C3 C 0.102351370 0.700472340 0.618564390 C4 C 0.015911480 0.734881670 0.647896490 C5 C -0.128831640 0.728271250 0.697292230 C6 C -0.185115580 0.685282160 0.716667210 C7 C -0.089704480 0.650115590 0.684273010 C8 C 0.291280590 0.653199680 0.554345650 C9 C 0.251818640 0.697736270 0.567605640 C10 C 0.350049560 0.728764440 0.533974660 C11 C 0.491482410 0.716913140 0.485794730 C12 C 0.531970270 0.672152580 0.472186470 C13 C 0.424558100 0.640700320 0.508956630 C14 C 0.260944600 0.594018200 0.618088860 C15 C 0.213141490 0.550304850 0.613968600 C16 C 0.284999410 0.517674250 0.629815930 C17 C 0.407266030 0.527039920 0.650401200 C18 C 0.456009550 0.570958760 0.654661860 C19 C 0.376586960 0.604171580 0.637434110 C20 C 0.055301380 0.593789380 0.581912280 C21 C 0.087213820 0.550164730 0.591818160 C22 C 0.003473970 0.517359950 0.580298790 C23 C -0.115409620 0.526456080 0.558482840 C24 C -0.148177750 0.570283450 0.548404800 C25 C -0.056654270 0.603687440 0.561224870 C26 C -0.263587200 0.578741500 0.527272180 C27 C -0.355873170 0.545928790 0.514265810 C28 C -0.203736250 0.494514550 0.546087130 C29 C 0.574558030 0.579678700 0.674651200 C30 C 0.654935300 0.547059100 0.691994830 C31 C 0.484026270 0.495282580 0.667010240 C32 C -0.325445000 0.679235440 0.764561860 C33 C -0.421975390 0.713828810 0.797343330 C34 C -0.221008690 0.761915010 0.728591720 C35 C 0.669223500 0.661021700 0.425423580 C36 C 0.777550740 0.691863850 0.388345770 C37 C 0.595153240 0.746970470 0.450313420 H1 H 0.054766700 0.767353020 0.634508020 H2 H -0.129827740 0.617829610 0.698088180 H3 H 0.323099940 0.762440480 0.543014700 H4 H 0.452822090 0.607162110 0.499469640 H5 H 0.251265030 0.484570500 0.627133300 H6 H 0.411358710 0.637115820 0.640321360 H7 H 0.025168000 0.484318320 0.587365800 H8 H -0.079444980 0.636565950 0.553971640 H9 H 0.455326350 0.461713330 0.665252630 H10 H 0.611733100 0.612254740 0.677985900 H11 H -0.288909920 0.611247330 0.519619540 H12 H -0.187244690 0.460996390 0.552291350 H13 H -0.379007550 0.480401120 0.516653920 H14 H 0.654231720 0.481555040 0.698289110 H15 H 0.802629270 0.757138980 0.379521010 H16 H 0.574361830 0.781006370 0.457259100 H17 H 0.700457950 0.627800740 0.414919990 H18 H -0.423427950 0.779590370 0.797561910 H19 H -0.188130680 0.794968130 0.717238170 H20 H -0.368401750 0.647372850 0.779343150 N1 N 0.598654690 0.505018360 0.686212120 N2 N -0.314858880 0.503997810 0.525609230 N3 N -0.356659530 0.754758440 0.774892880 N4 N 0.727352480 0.734908190 0.405277210 O1 O -0.460081800 0.549552900 0.495581230 O2 O 0.760477750 0.550918010 0.710191470 O3 O -0.547098920 0.712366150 0.840027530 O4 O 0.901335480 0.685844100 0.346159630 #END data_SH1_00071 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 24.8688 _cell_length_b 10.4904 _cell_length_c 16.7089 _cell_angle_alpha 55.9634 _cell_angle_beta 146.4115 _cell_angle_gamma 129.0384 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665621630 0.490868550 0.388609380 C2 C 0.643954310 0.305731220 0.434256340 C3 C 0.688589410 0.271519410 0.574714360 C4 C 0.678358690 0.113452790 0.636117240 C5 C 0.623445720 -0.017253040 0.560782930 C6 C 0.578310030 0.016245010 0.419375890 C7 C 0.591253310 0.184855960 0.359403680 C8 C 0.727393260 0.558710420 0.517995710 C9 C 0.739675900 0.426425200 0.625986720 C10 C 0.792561720 0.459753740 0.750735400 C11 C 0.835453130 0.625654260 0.773560320 C12 C 0.823400940 0.759429790 0.665352250 C13 C 0.767033850 0.717810940 0.535813600 C14 C 0.724644180 0.566998900 0.358431530 C15 C 0.665491940 0.643386220 0.211943290 C16 C 0.703985880 0.718955170 0.162245270 C17 C 0.802746580 0.721925530 0.255765280 C18 C 0.862722980 0.645310400 0.403337590 C19 C 0.818720150 0.567297060 0.450440010 C20 C 0.566471790 0.531995930 0.243733600 C21 C 0.568635650 0.621947590 0.141707710 C22 C 0.487454280 0.671024590 0.005223670 C23 C 0.400748830 0.632916100 -0.035754940 C24 C 0.398029940 0.542427110 0.066352160 C25 C 0.485492430 0.493548530 0.208795060 C26 C 0.313674860 0.506138250 0.025552230 C27 C 0.225934330 0.553731060 -0.115688900 C28 C 0.316497480 0.679505970 -0.172409100 C29 C 0.958290980 0.648897780 0.493021410 C30 C 1.003336620 0.725917490 0.448078550 C31 C 0.845443680 0.796673550 0.211178450 C32 C 0.525289970 -0.111241300 0.347345300 C33 C 0.511617380 -0.279778790 0.405287770 C34 C 0.610748090 -0.179461760 0.617805350 C35 C 0.865238430 0.919663690 0.688527840 C36 C 0.921570620 0.963465830 0.816735090 C37 C 0.889686180 0.666437190 0.897758540 H1 H 0.711160650 0.084500790 0.741486500 H2 H 0.558109380 0.212163380 0.254047730 H3 H 0.802866860 0.362613050 0.833529530 H4 H 0.757274690 0.815973140 0.453919950 H5 H 0.661088900 0.777222270 0.052680220 H6 H 0.862337770 0.509507390 0.560144680 H7 H 0.487189800 0.738727440 -0.073425240 H8 H 0.484822980 0.425987200 0.286385060 H9 H 0.806171880 0.856720700 0.103126260 H10 H 1.003557510 0.592254040 0.603044990 H11 H 0.310876090 0.438846450 0.100718010 H12 H 0.311995100 0.747224740 -0.255249740 H13 H 0.174576710 0.676565300 -0.308355990 H14 H 0.969198980 0.852636210 0.267906070 H15 H 0.968818580 0.852322590 1.007670460 H16 H 0.902379980 0.574681410 0.983978280 H17 H 0.856711330 1.020132840 0.608683270 H18 H 0.549796030 -0.418416780 0.587123520 H19 H 0.641784230 -0.215592340 0.722434120 H20 H 0.491397500 -0.087648160 0.242048400 N1 N 0.938521490 0.797614840 0.301476530 N2 N 0.235963490 0.641969890 -0.208017150 N3 N 0.558722350 -0.299958290 0.544537920 N4 N 0.929193280 0.823570360 0.916360120 O1 O 0.147710970 0.528728700 -0.163542080 O2 O 1.086431570 0.736643150 0.517212730 O3 O 0.466650710 -0.401640430 0.351958800 O4 O 0.961671100 1.099584450 0.848785480 #END data_SH1_00072 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.5311 _cell_length_b 13.6226 _cell_length_c 22.9879 _cell_angle_alpha 72.2363 _cell_angle_beta 42.8815 _cell_angle_gamma 87.8134 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.607919000 0.914543300 0.333542910 C2 C 0.620305850 0.920709750 0.262458900 C3 C 0.785268020 0.864900840 0.205960380 C4 C 0.823488980 0.860499680 0.137899350 C5 C 0.699719210 0.911271530 0.123034340 C6 C 0.533414550 0.967584360 0.179630290 C7 C 0.499444220 0.969883060 0.250420950 C8 C 0.783417450 0.849260720 0.311598890 C9 C 0.885134780 0.821144020 0.236054370 C10 C 1.046738230 0.762676110 0.205179350 C11 C 1.114157630 0.729654440 0.247948060 C12 C 1.012526860 0.757657870 0.324014930 C13 C 0.843068120 0.819363230 0.353946300 C14 C 0.674620950 1.025292590 0.324767100 C15 C 0.478928120 1.035790680 0.412215250 C16 C 0.500548860 1.128662470 0.419843470 C17 C 0.717151630 1.214973650 0.341068010 C18 C 0.914872520 1.204981710 0.252831830 C19 C 0.883081720 1.105501740 0.248424650 C20 C 0.353285710 0.862908910 0.435347860 C21 C 0.282159590 0.936359040 0.479926850 C22 C 0.060651960 0.906378490 0.571218290 C23 C -0.099531580 0.802315620 0.622088880 C24 C -0.029180740 0.727961290 0.577684220 C25 C 0.206109000 0.763413040 0.481386610 C26 C -0.185699960 0.627370460 0.627582030 C27 C -0.420530340 0.590675110 0.723443980 C28 C -0.325774230 0.767787370 0.714597010 C29 C 1.123879400 1.289055530 0.176969740 C30 C 1.158812910 1.388648030 0.180017790 C31 C 0.748812640 1.310724720 0.344854030 C32 C 0.414488510 1.016494550 0.164650590 C33 C 0.445980350 1.015067470 0.094546400 C34 C 0.731574070 0.909354220 0.055151030 C35 C 1.079027740 0.725265960 0.364955630 C36 C 1.247366020 0.663833560 0.336121630 C37 C 1.276849510 0.670383840 0.219511920 H1 H 0.946463280 0.819093180 0.094518750 H2 H 0.376088800 1.011503510 0.293302770 H3 H 1.125734350 0.740519710 0.148558550 H4 H 0.765426530 0.840992260 0.410579380 H5 H 0.356204440 1.138570560 0.484740050 H6 H 1.028612170 1.096603830 0.183188720 H7 H 0.002918420 0.960051830 0.606310390 H8 H 0.261665260 0.709033030 0.447125840 H9 H 0.611018140 1.325114020 0.407719200 H10 H 1.272118320 1.282440130 0.110982150 H11 H -0.135109400 0.571420390 0.595192510 H12 H -0.392931640 0.817886000 0.753143860 H13 H -0.638169600 0.644836830 0.828483550 H14 H 0.976155150 1.460438410 0.273052380 H15 H 1.456312440 0.597011240 0.239729760 H16 H 1.361353600 0.646012220 0.163391890 H17 H 1.004453660 0.745684180 0.421616450 H18 H 0.637198860 0.956007110 -0.007185650 H19 H 0.851934170 0.869268110 0.009839340 H20 H 0.290328790 1.058611790 0.206386320 N1 N 0.954525230 1.390580800 0.269653900 N2 N -0.472765580 0.669455780 0.760745410 N3 N 0.612775170 0.957815820 0.042697540 N4 N 1.336978780 0.640396560 0.261016090 O1 O -0.572975830 0.504287400 0.774170330 O2 O 1.334096470 1.467848150 0.117977010 O3 O 0.351421070 1.055113730 0.075132670 O4 O 1.319099140 0.630993800 0.366836420 #END data_SH1_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.2667 _cell_length_b 8.9106 _cell_length_c 24.4689 _cell_angle_alpha 90.0 _cell_angle_beta 88.4474 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125009080 0.969127100 0.987679680 C2 C 0.123832390 1.022676060 0.928191120 C3 C 0.090229770 0.999660560 0.907053200 C4 C 0.083555120 1.039779250 0.854538000 C5 C 0.109928490 1.104377050 0.820801380 C6 C 0.143809950 1.127884240 0.841797170 C7 C 0.149529630 1.083722910 0.897392680 C8 C 0.088492740 0.913078000 0.998250550 C9 C 0.068589440 0.932559350 0.949953920 C10 C 0.035177020 0.889775830 0.950446050 C11 C 0.020114660 0.825910360 0.998857320 C12 C 0.039989670 0.805959300 1.047621080 C13 C 0.075080490 0.852831720 1.044988210 C14 C 0.152084210 0.848293950 0.996798940 C15 C 0.175657220 0.897442300 1.037442750 C16 C 0.201929730 0.806415450 1.051840080 C17 C 0.205912550 0.662859880 1.026533130 C18 C 0.182284220 0.612637520 0.985596160 C19 C 0.155039680 0.712738410 0.971866910 C20 C 0.135630910 1.092492950 1.027470580 C21 C 0.165583100 1.046976220 1.056222680 C22 C 0.179409710 1.140711430 1.093823450 C23 C 0.164109010 1.283487910 1.104467390 C24 C 0.133959820 1.330058610 1.075687910 C25 C 0.120380550 1.227198570 1.036481460 C26 C 0.119344080 1.468584570 1.086299070 C27 C 0.132493500 1.572444770 1.125159810 C28 C 0.177030970 1.382798700 1.142072850 C29 C 0.186369970 0.473392220 0.961340230 C30 C 0.213322090 0.372252230 0.974467570 C31 C 0.232025660 0.566185040 1.039545700 C32 C 0.169170490 1.190517130 0.808778240 C33 C 0.163961350 1.235152700 0.753359960 C34 C 0.104596950 1.147025490 0.767367940 C35 C 0.025153650 0.744003470 1.094293490 C36 C -0.009721970 0.696693920 1.097688300 C37 C -0.013575750 0.780648870 1.001645630 H1 H 0.058531330 1.023664860 0.837686610 H2 H 0.174639960 1.100420130 0.913747260 H3 H 0.019677520 0.903213180 0.914712460 H4 H 0.090295890 0.838808120 1.080960920 H5 H 0.219982000 0.840700770 1.082250720 H6 H 0.137174120 0.677184120 0.941419720 H7 H 0.201895910 1.109177980 1.115967620 H8 H 0.097904000 1.260019230 1.014632620 H9 H 0.250773200 0.594419720 1.069572710 H10 H 0.168924040 0.434936170 0.930828850 H11 H 0.096901450 1.504333590 1.065103900 H12 H 0.199399150 1.357352130 1.165349290 H13 H 0.171756880 1.588455850 1.178871610 H14 H 0.254362740 0.361683920 1.024867340 H15 H -0.051777990 0.688060450 1.049407060 H16 H -0.030239840 0.791330220 0.967274910 H17 H 0.039720690 0.728664480 1.130807020 H18 H 0.125745200 1.238432980 0.697464680 H19 H 0.080162010 1.133614710 0.748403070 H20 H 0.194474620 1.208498920 0.824004640 N1 N 0.235158650 0.431769380 1.015089390 N2 N 0.162118250 1.516410920 1.151260640 N3 N 0.129877580 1.207520940 0.736558480 N4 N -0.027081810 0.720922020 1.047732160 O1 O 0.121815820 1.696822200 1.137819300 O2 O 0.219417330 0.247578450 0.955856170 O3 O 0.184275300 1.291161770 0.720606420 O4 O -0.025449210 0.640971410 1.136385030 #END data_SH1_00074 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.9774 _cell_length_b 19.9346 _cell_length_c 11.4051 _cell_angle_alpha 118.5301 _cell_angle_beta 54.6821 _cell_angle_gamma 71.793 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142378580 0.086338130 0.099116750 C2 C 0.137311530 0.018892270 0.126207710 C3 C 0.017722530 0.048178840 0.218078530 C4 C -0.006766170 -0.002305680 0.255983150 C5 C 0.086315920 -0.083922040 0.204378030 C6 C 0.206898460 -0.113827760 0.111862360 C7 C 0.228058430 -0.058235720 0.075044070 C8 C 0.012917930 0.157261150 0.185331010 C9 C -0.058440630 0.132899240 0.254264450 C10 C -0.177027800 0.187087470 0.336868190 C11 C -0.229759740 0.267674380 0.354511470 C12 C -0.158496030 0.292627580 0.285461100 C13 C -0.033999100 0.233266860 0.199597880 C14 C 0.112232850 0.181721810 0.272932120 C15 C 0.245523610 0.141549310 0.103131280 C16 C 0.243370270 0.213167840 0.217249240 C17 C 0.108931330 0.327609860 0.504504220 C18 C -0.025658740 0.368643820 0.676687680 C19 C -0.017534580 0.289817360 0.546491760 C20 C 0.307083560 -0.012555790 -0.188044860 C21 C 0.364840350 0.022583440 -0.179142490 C22 C 0.510116370 -0.052791740 -0.413797220 C23 C 0.604157480 -0.166155880 -0.667032530 C24 C 0.546802230 -0.202127960 -0.677566960 C25 C 0.392968950 -0.119474580 -0.424656990 C26 C 0.638838400 -0.312129960 -0.923901020 C27 C 0.792196070 -0.395566940 -1.177647710 C28 C 0.752017200 -0.245951920 -0.910662940 C29 C -0.155277810 0.479642940 0.954668900 C30 C -0.165504720 0.559308140 1.087877730 C31 C 0.100395760 0.403749310 0.630797880 C32 C 0.296380990 -0.192966890 0.062505280 C33 C 0.277028440 -0.249164120 0.098000570 C34 C 0.066562340 -0.137613320 0.239362820 C35 C -0.210438490 0.370812360 0.303226610 C36 C -0.334164290 0.430720010 0.388254880 C37 C -0.349300360 0.324986050 0.436873270 H1 H -0.095841990 0.018211820 0.324853280 H2 H 0.317445640 -0.079482930 0.006138810 H3 H -0.232566870 0.170300820 0.389781660 H4 H 0.020530820 0.250792520 0.147299790 H5 H 0.341976050 0.185078570 0.094198630 H6 H -0.116804380 0.318909690 0.671661410 H7 H 0.556202770 -0.028517000 -0.412601690 H8 H 0.348255050 -0.144773590 -0.428578190 H9 H 0.195186160 0.380464980 0.518330360 H10 H -0.256068220 0.511039500 1.084648960 H11 H 0.597261590 -0.339771700 -0.933991880 H12 H 0.803977060 -0.226533800 -0.921781320 H13 H 0.946116920 -0.409921680 -1.323401850 H14 H -0.032803980 0.566115330 0.992251380 H15 H -0.484183370 0.441955020 0.512142730 H16 H -0.408969650 0.311673800 0.492151890 H17 H -0.158196320 0.390003180 0.252304930 H18 H 0.140528650 -0.252968910 0.215458790 H19 H -0.020453150 -0.120505910 0.307628830 H20 H 0.386435100 -0.215835820 -0.006413890 N1 N -0.027566990 0.510930200 0.901464530 N2 N 0.837934180 -0.352020000 -1.145920160 N3 N 0.155801220 -0.214056090 0.189292550 N4 N -0.396529240 0.400352090 0.451577450 O1 O 0.883385950 -0.494432330 -1.405821570 O2 O -0.273046900 0.658587880 1.329823210 O3 O 0.348615340 -0.319909060 0.061017370 O4 O -0.389403980 0.501053930 0.411498240 #END data_SH1_00075 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8867 _cell_length_b 20.4434 _cell_length_c 17.5653 _cell_angle_alpha 90.0 _cell_angle_beta 86.8073 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273288280 0.199566510 0.366932200 C2 C 0.394235440 0.158673450 0.403849920 C3 C 0.339955740 0.136776920 0.478623340 C4 C 0.430207220 0.099431380 0.521687670 C5 C 0.578045750 0.082254230 0.492390340 C6 C 0.633440180 0.104112890 0.417180250 C7 C 0.533949570 0.143343680 0.374087840 C8 C 0.144163180 0.198682720 0.428607580 C9 C 0.186824650 0.161272160 0.493781390 C10 C 0.087872220 0.154190260 0.555572250 C11 C -0.057503480 0.183909340 0.555291420 C12 C -0.101224760 0.221633340 0.489897830 C13 C 0.007122200 0.227632690 0.426242580 C14 C 0.326441120 0.268779830 0.345090510 C15 C 0.313302360 0.279679210 0.264461550 C16 C 0.354801030 0.338451700 0.232805810 C17 C 0.411034060 0.388858140 0.279798900 C18 C 0.424561810 0.378241500 0.360995480 C19 C 0.379348090 0.315467020 0.391551300 C20 C 0.228341700 0.172117730 0.290173170 C21 C 0.253237870 0.220488840 0.230833070 C22 C 0.220527820 0.206127390 0.157624610 C23 C 0.161786260 0.143196050 0.140221930 C24 C 0.136432070 0.094266060 0.199649670 C25 C 0.172693830 0.111828290 0.275851940 C26 C 0.079516300 0.033464010 0.182179310 C27 C 0.042777220 0.015094520 0.106695390 C28 C 0.126741910 0.126024730 0.067142430 C29 C 0.479149080 0.427387600 0.405997090 C30 C 0.524704880 0.490162040 0.376618230 C31 C 0.454634390 0.449262160 0.250797170 C32 C 0.776808720 0.087207980 0.389349790 C33 C 0.877424590 0.048214900 0.431392140 C34 C 0.674152580 0.044587990 0.533500290 C35 C -0.242300350 0.250209530 0.490208410 C36 C -0.351610110 0.244780240 0.553020070 C37 C -0.162072180 0.178334580 0.616258480 H1 H 0.392106350 0.082367640 0.578019740 H2 H 0.573343580 0.160082050 0.317881920 H3 H 0.117169720 0.126337950 0.605229200 H4 H -0.023508170 0.255587240 0.376975010 H5 H 0.346038350 0.347869290 0.172401520 H6 H 0.388659630 0.306663750 0.451984560 H7 H 0.238202810 0.241597870 0.112022910 H8 H 0.154504770 0.075960370 0.320906700 H9 H 0.448357500 0.461401960 0.191003260 H10 H 0.489654970 0.419990180 0.466492620 H11 H 0.060229380 -0.003305410 0.225985560 H12 H 0.142057350 0.159413410 0.019421320 H13 H 0.046307990 0.054297030 -0.001289440 H14 H 0.538820240 0.539884400 0.274611010 H15 H -0.373906610 0.202476170 0.659351700 H16 H -0.139038630 0.151162240 0.667288030 H17 H -0.275961530 0.278387030 0.441828260 H18 H 0.882303590 0.001561030 0.535033810 H19 H 0.642197070 0.026210570 0.589971740 H20 H 0.819129620 0.103220660 0.333443570 N1 N 0.507132670 0.495787380 0.296338300 N2 N 0.071647690 0.066458290 0.052403220 N3 N 0.812667180 0.029171350 0.504526470 N4 N -0.298024790 0.206805060 0.614439690 O1 O -0.007718150 -0.036737630 0.084683650 O2 O 0.574216330 0.536910740 0.410618340 O3 O 1.005448630 0.030365050 0.412779540 O4 O -0.478620680 0.267717550 0.559646860 #END data_SH1_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 14.6773 _cell_length_b 27.2812 _cell_length_c 14.8318 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.828059060 0.624161500 0.422765560 C2 C 0.842042590 0.599920450 0.515033400 C3 C 0.861921760 0.548389390 0.504149160 C4 C 0.876791510 0.519699810 0.578181850 C5 C 0.872555940 0.540921410 0.666086160 C6 C 0.852587360 0.592759460 0.677562960 C7 C 0.837459290 0.621392000 0.597419460 C8 C 0.842073220 0.580971560 0.358039730 C9 C 0.861946580 0.536786910 0.408016610 C10 C 0.876850000 0.493762870 0.363271770 C11 C 0.872673010 0.492772230 0.267105260 C12 C 0.852705800 0.537098530 0.216354100 C13 C 0.837522620 0.581473960 0.266679800 C14 C 0.734676020 0.648787190 0.412701050 C15 C 0.745586490 0.700176240 0.391767550 C16 C 0.670636730 0.729156420 0.379944590 C17 C 0.581755110 0.708374860 0.388379290 C18 C 0.570247740 0.656681700 0.409430180 C19 C 0.651377330 0.627732590 0.421252010 C20 C 0.893455530 0.666970950 0.405309530 C21 C 0.842812700 0.711311300 0.387244690 C22 C 0.887992350 0.754051270 0.369836090 C23 C 0.985272230 0.754594870 0.369630420 C24 C 1.036699480 0.710110140 0.387752030 C25 C 0.985877630 0.666043780 0.405686660 C26 C 1.130900910 0.711040170 0.387400440 C27 C 1.182654990 0.754534430 0.369706790 C28 C 1.034486520 0.796802710 0.352459610 C29 C 0.483862220 0.636921890 0.417442580 C30 C 0.402338900 0.665147060 0.405923560 C31 C 0.503560300 0.735983830 0.377094500 C32 C 0.848635000 0.612943570 0.762998820 C33 C 0.863488950 0.585038190 0.843532850 C34 C 0.887018310 0.513616160 0.743329850 C35 C 0.848827990 0.535737870 0.123230670 C36 C 0.863739530 0.491931320 0.071985520 C37 C 0.887181290 0.450265490 0.218373140 H1 H 0.891845550 0.480900640 0.571826560 H2 H 0.822486030 0.660114610 0.604675000 H3 H 0.891903300 0.460071610 0.399231410 H4 H 0.822540140 0.614888660 0.229968110 H5 H 0.676987900 0.767857840 0.364183710 H6 H 0.644119920 0.589113110 0.436987670 H7 H 0.851548760 0.787851010 0.356066070 H8 H 1.023085480 0.632515730 0.419334080 H9 H 0.505754260 0.774748850 0.361298280 H10 H 0.474546150 0.598490290 0.433086150 H11 H 1.169828890 0.678135710 0.400806610 H12 H 1.001770130 0.831571090 0.338303430 H13 H 1.161477460 0.827336320 0.340076800 H14 H 0.363901890 0.735966210 0.377047540 H15 H 0.893544550 0.419099160 0.092778690 H16 H 0.902439040 0.415586690 0.250646730 H17 H 0.834018000 0.568521180 0.084814230 H18 H 0.893293010 0.514264660 0.881387730 H19 H 0.902286950 0.474771600 0.741082980 H20 H 0.833827260 0.651485530 0.772287570 N1 N 0.420805450 0.715468650 0.385418060 N2 N 1.125984430 0.796251410 0.352712310 N3 N 0.882606460 0.534541500 0.825177830 N4 N 0.882839460 0.450401280 0.127924260 O1 O 1.265319950 0.759709190 0.367626790 O2 O 0.323080470 0.651772960 0.411360260 O3 O 0.861752450 0.598798360 0.921912340 O4 O 0.862057030 0.486370450 -0.009736280 #END data_SH1_00077 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.1874 _cell_length_b 10.7711 _cell_length_c 15.4875 _cell_angle_alpha 115.7012 _cell_angle_beta 104.7809 _cell_angle_gamma 104.0638 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254962760 0.360313660 0.683567540 C2 C 0.339723130 0.507110140 0.711396330 C3 C 0.440977790 0.542062880 0.787727430 C4 C 0.527881610 0.668731470 0.823585280 C5 C 0.517978290 0.766009050 0.785241770 C6 C 0.416323630 0.731551770 0.708409510 C7 C 0.327211740 0.596752010 0.673135410 C8 C 0.318627990 0.315185230 0.752157460 C9 C 0.428062580 0.424535950 0.812681730 C10 C 0.499008420 0.405989590 0.879368200 C11 C 0.464374370 0.278219110 0.888792230 C12 C 0.354354350 0.167696540 0.828125480 C13 C 0.282766680 0.192421200 0.759004980 C14 C 0.158066920 0.379602620 0.704847320 C15 C 0.061526110 0.280317390 0.609457470 C16 C -0.034556680 0.279333930 0.610759410 C17 C -0.038888800 0.376758540 0.706718370 C18 C 0.057947690 0.476983600 0.803034640 C19 C 0.157145240 0.473734030 0.797480840 C20 C 0.203438760 0.239373510 0.565853280 C21 C 0.089309090 0.194454020 0.524345550 C22 C 0.027551840 0.087382300 0.420483030 C23 C 0.076415070 0.020423430 0.353467090 C24 C 0.191233650 0.065066010 0.394689220 C25 C 0.252725770 0.178318210 0.504656130 C26 C 0.237752600 -0.000479150 0.329102400 C27 C 0.177878990 -0.113330120 0.219481230 C28 C 0.017794120 -0.088405730 0.247773670 C29 C 0.052863930 0.570879290 0.895549030 C30 C -0.045093980 0.575701300 0.902609290 C31 C -0.133919280 0.380400720 0.712573290 C32 C 0.407596190 0.826529130 0.671796170 C33 C 0.495367070 0.961156110 0.705976810 C34 C 0.603268470 0.895653470 0.818815230 C35 C 0.321641400 0.044349440 0.837833300 C36 C 0.391713540 0.017849270 0.906199250 C37 C 0.532741620 0.253839150 0.955052800 H1 H 0.604819910 0.697511600 0.880905170 H2 H 0.250777170 0.569245240 0.615847680 H3 H 0.581635390 0.486493950 0.925695570 H4 H 0.200417230 0.111177950 0.713146790 H5 H -0.108218320 0.205833330 0.540187830 H6 H 0.230181720 0.547714250 0.868527360 H7 H -0.058337680 0.051675800 0.387374920 H8 H 0.338463350 0.213004000 0.536780540 H9 H -0.209844770 0.309594300 0.644717390 H10 H 0.124464610 0.645899150 0.967673170 H11 H 0.323138310 0.031942040 0.358990050 H12 H -0.068104350 -0.128361660 0.210474830 H13 H 0.022314860 -0.229091980 0.109229410 H14 H -0.205596440 0.475122160 0.807479410 H15 H 0.548609100 0.115680930 1.011090200 H16 H 0.615977530 0.330366290 1.003138960 H17 H 0.239935370 -0.038571350 0.793038210 H18 H 0.654557700 1.079844970 0.806437500 H19 H 0.681866560 0.929975540 0.875859930 H20 H 0.332304900 0.801919260 0.614606060 N1 N -0.135636660 0.473188140 0.803914270 N2 N 0.065869870 -0.149466670 0.186559410 N3 N 0.591659350 0.985113060 0.781411440 N4 N 0.497987970 0.132633110 0.962347570 O1 O 0.210039120 -0.178635780 0.154464380 O2 O -0.059202330 0.653378460 0.979348420 O3 O 0.497093800 1.052855990 0.679345870 O4 O 0.371933820 -0.086193890 0.921115730 #END data_SH1_00078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2245 _cell_length_b 8.6523 _cell_length_c 16.9711 _cell_angle_alpha 84.353 _cell_angle_beta 74.7018 _cell_angle_gamma 102.9751 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.043051590 0.322444620 0.206399310 C2 C 0.047407650 0.185561540 0.269228930 C3 C 0.119589180 0.248025810 0.319890030 C4 C 0.135439490 0.146061460 0.380162040 C5 C 0.080373700 -0.022090290 0.392692020 C6 C 0.007598320 -0.085826670 0.341943270 C7 C -0.006327080 0.026621440 0.279292160 C8 C 0.120451320 0.469727220 0.226592530 C9 C 0.164309980 0.422031130 0.293786230 C10 C 0.235411070 0.535060700 0.321806740 C11 C 0.265958920 0.700087390 0.284359230 C12 C 0.222147060 0.748984510 0.216703530 C13 C 0.147552660 0.625273630 0.189467520 C14 C 0.086348110 0.298326020 0.116194070 C15 C -0.004339740 0.298188060 0.076164810 C16 C 0.015866300 0.278312100 -0.004818460 C17 C 0.126853510 0.257768760 -0.049469340 C18 C 0.218547970 0.257788520 -0.009588920 C19 C 0.192853710 0.279153900 0.075819790 C20 C -0.082023060 0.336126360 0.213594330 C21 C -0.107440960 0.321328610 0.135807150 C22 C -0.214626850 0.330038450 0.128515600 C23 C -0.301063030 0.353765650 0.198067060 C24 C -0.276106800 0.368766570 0.276552880 C25 C -0.161860890 0.358774190 0.281012190 C26 C -0.360447760 0.391700250 0.343531640 C27 C -0.474613060 0.401938120 0.340279660 C28 C -0.410963910 0.363454820 0.194184430 C29 C 0.325728760 0.237810150 -0.053396660 C30 C 0.352909690 0.216374400 -0.138411390 C31 C 0.152083170 0.237209300 -0.131519140 C32 C -0.045321770 -0.248883060 0.354585280 C33 C -0.032482640 -0.362618310 0.416612860 C34 C 0.093408580 -0.130718470 0.452763030 C35 C 0.252257550 0.909132890 0.180875410 C36 C 0.326373520 1.033928420 0.207133900 C37 C 0.337581150 0.819483620 0.310230220 H1 H 0.189228720 0.189951310 0.419042130 H2 H -0.060294360 -0.018738330 0.240859810 H3 H 0.269505080 0.502360040 0.372183710 H4 H 0.114059390 0.659493040 0.139082610 H5 H -0.050791340 0.277744750 -0.036306600 H6 H 0.260177080 0.279481160 0.106581970 H7 H -0.235902920 0.319285870 0.070775910 H8 H -0.141682720 0.369719300 0.339044690 H9 H 0.088984650 0.235638310 -0.166063660 H10 H 0.394570690 0.237650580 -0.024297700 H11 H -0.342770050 0.403009900 0.402226420 H12 H -0.437049400 0.353546130 0.138229210 H13 H -0.570869580 0.392741160 0.257199880 H14 H 0.274978580 0.203158230 -0.232092000 H15 H 0.417407770 1.060447150 0.293214170 H16 H 0.374125100 0.793914250 0.360177560 H17 H 0.220123070 0.946801330 0.130484600 H18 H 0.050612470 -0.366980950 0.507329040 H19 H 0.146008730 -0.093803840 0.493337650 H20 H -0.099663150 -0.297560880 0.317158040 N1 N 0.257261200 0.218153880 -0.172007260 N2 N -0.490589380 0.385806890 0.260597020 N3 N 0.040584270 -0.288279530 0.463180180 N4 N 0.364877700 0.973791760 0.273876120 O1 O -0.555503930 0.421818320 0.394995760 O2 O 0.443737850 0.197746060 -0.183027900 O3 O -0.074679920 -0.508155080 0.433294380 O4 O 0.358640770 1.178185600 0.180349100 #END data_SH1_00079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3873 _cell_length_b 15.9611 _cell_length_c 16.5818 _cell_angle_alpha 90.0 _cell_angle_beta 68.1722 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252737120 0.297227590 0.918576620 C2 C 0.158239130 0.337226940 0.913292540 C3 C 0.171574600 0.426636690 0.900615840 C4 C 0.096121700 0.474719940 0.894123670 C5 C 0.004304030 0.436133010 0.899941860 C6 C -0.009655570 0.346179720 0.912694030 C7 C 0.072126150 0.298325100 0.919120370 C8 C 0.321448140 0.373341190 0.907566530 C9 C 0.271515180 0.448750090 0.897103780 C10 C 0.319546000 0.524154130 0.886269260 C11 C 0.419094870 0.527903470 0.885351720 C12 C 0.469822960 0.452265720 0.895844620 C13 C 0.415959430 0.374404220 0.907058300 C14 C 0.233065960 0.249260390 1.003484400 C15 C 0.263941620 0.162926810 0.985286670 C16 C 0.252996480 0.108815000 1.052028940 C17 C 0.210989010 0.138077940 1.139588810 C18 C 0.179751210 0.224886940 1.158399330 C19 C 0.192862760 0.279359260 1.085785290 C20 C 0.298176930 0.229075010 0.849953090 C21 C 0.303807990 0.150565660 0.891274210 C22 C 0.342117750 0.081177890 0.841857810 C23 C 0.376423230 0.086764330 0.749410060 C24 C 0.370992740 0.165570820 0.707366050 C25 C 0.330025500 0.236828680 0.762341220 C26 C 0.404412510 0.170296360 0.617782890 C27 C 0.445396310 0.100069930 0.562010270 C28 C 0.415842320 0.018547480 0.696245090 C29 C 0.139161460 0.252585970 1.243433020 C30 C 0.125522630 0.199313630 1.316531770 C31 C 0.198207950 0.086072630 1.209620310 C32 C -0.098880800 0.309439810 0.918250830 C33 C -0.181097570 0.356027420 0.912009650 C34 C -0.074531360 0.481751800 0.893822140 C35 C 0.566240690 0.456591560 0.894850250 C36 C 0.621031770 0.533487880 0.883771860 C37 C 0.471230430 0.602496600 0.874616600 H1 H 0.104258300 0.542000000 0.884592850 H2 H 0.063063780 0.231158960 0.928631460 H3 H 0.283695150 0.581699800 0.878274580 H4 H 0.452598580 0.317352890 0.914982830 H5 H 0.275591920 0.043671740 1.040095680 H6 H 0.169984800 0.344302900 1.098566940 H7 H 0.347165600 0.021476340 0.871304820 H8 H 0.325400650 0.296121340 0.732126480 H9 H 0.219392300 0.020543730 1.201624060 H10 H 0.115678520 0.317073930 1.258139890 H11 H 0.400704380 0.228647310 0.585840480 H12 H 0.422695390 -0.042546030 0.722005880 H13 H 0.476292450 -0.024688560 0.571014820 H14 H 0.149392590 0.076760960 1.342223560 H15 H 0.602442070 0.659090200 0.866118920 H16 H 0.439229500 0.661828520 0.866365280 H17 H 0.604670500 0.400669240 0.902605040 H18 H -0.217423690 0.477706270 0.894976820 H19 H -0.070643660 0.549023610 0.884307720 H20 H -0.110040690 0.242543120 0.927734490 N1 N 0.158487110 0.115294190 1.291322140 N2 N 0.447535300 0.025601810 0.609454880 N3 N -0.160072320 0.443805330 0.899530860 N4 N 0.564820870 0.604176170 0.874005770 O1 O 0.477014040 0.096832250 0.482733390 O2 O 0.090761970 0.216670120 1.393825720 O3 O -0.262759810 0.330554630 0.915938080 O4 O 0.705817450 0.544840710 0.881838960 #END data_SH1_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 21.5948 _cell_length_b 19.0605 _cell_length_c 18.306 _cell_angle_alpha 90.0 _cell_angle_beta 64.643 _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 0.014713250 0.750351300 0.983421060 C2 C 0.061772610 0.742726170 1.026278560 C3 C 0.049983780 0.676172420 1.067863460 C4 C 0.086679280 0.658599180 1.110178160 C5 C 0.136586560 0.706301420 1.113017330 C6 C 0.148732730 0.773378250 1.071308530 C7 C 0.108734990 0.789390400 1.027575110 C8 C -0.025203420 0.681049820 1.004976010 C9 C -0.003271220 0.638403810 1.054814890 C10 C -0.032373540 0.574165060 1.081004250 C11 C -0.084429850 0.549548540 1.058847680 C12 C -0.106764530 0.592182370 1.008702700 C13 C -0.074498090 0.659458790 0.982695710 C14 C -0.031560850 0.815300300 1.010350280 C15 C -0.020043740 0.859648180 0.941711410 C16 C -0.056141010 0.920598890 0.952205570 C17 C -0.105165130 0.940094930 1.031204330 C18 C -0.117033250 0.895718850 1.100570610 C19 C -0.077681810 0.832061890 1.086292600 C20 C 0.053862890 0.762334060 0.892073900 C21 C 0.032266010 0.827216510 0.869286970 C22 C 0.060802810 0.848098250 0.790294830 C23 C 0.111949110 0.805506610 0.730620930 C24 C 0.133940530 0.740137770 0.753105620 C25 C 0.102284530 0.720483510 0.837117970 C26 C 0.183519940 0.699283430 0.694836210 C27 C 0.215605060 0.717979070 0.610950830 C28 C 0.142555200 0.824096400 0.649828700 C29 C -0.164634840 0.915084850 1.176820200 C30 C -0.204270460 0.978225520 1.192212930 C31 C -0.143131190 1.001166170 1.045316730 C32 C 0.197182410 0.819198000 1.074452960 C33 C 0.237471910 0.804184780 1.117659200 C34 C 0.175168870 0.691231220 1.154920380 C35 C -0.157215330 0.567843440 0.987586520 C36 C -0.189914620 0.501050120 1.012887420 C37 C -0.115627020 0.484982010 1.083640160 H1 H 0.078796360 0.608936880 1.141929290 H2 H 0.117099450 0.839173310 0.996100310 H3 H -0.016809460 0.541123790 1.118491950 H4 H -0.090501620 0.691975450 0.945267030 H5 H -0.048444720 0.954825540 0.901646240 H6 H -0.085840490 0.798317470 1.137305060 H7 H 0.045474500 0.896599390 0.771614190 H8 H 0.118038580 0.671900510 0.855003820 H9 H -0.137615340 1.037293740 0.997200400 H10 H -0.173861270 0.882428580 1.228850780 H11 H 0.200253960 0.650538240 0.710929270 H12 H 0.129297310 0.871874890 0.627719920 H13 H 0.212699740 0.797049630 0.535945310 H14 H -0.216488910 1.063033970 1.130057640 H15 H -0.187041800 0.415788260 1.080322880 H16 H -0.102173050 0.449824600 1.121099700 H17 H -0.174210200 0.599160910 0.950289260 H18 H 0.249798110 0.725623940 1.187409090 H19 H 0.169500590 0.642511160 1.187692440 H20 H 0.206622970 0.869252500 1.043621060 N1 N -0.188909800 1.018200970 1.120276050 N2 N 0.190548700 0.783022780 0.594987570 N3 N 0.221767920 0.737095710 1.156568220 N4 N -0.164460930 0.463148850 1.061879840 O1 O 0.259605710 0.686300630 0.554558280 O2 O -0.247397500 1.000551080 1.256438530 O3 O 0.281377930 0.840317930 1.124619050 O4 O -0.234693400 0.474279140 0.998106000 #END data_SH1_00081 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.4592 _cell_length_b 30.2293 _cell_length_c 14.5581 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187485210 0.364261690 0.426114090 C2 C 0.175163530 0.342991950 0.520974300 C3 C 0.151093320 0.296828620 0.511494500 C4 C 0.136864480 0.271496050 0.587897280 C5 C 0.145906480 0.290892870 0.676876870 C6 C 0.170118250 0.337332780 0.686951560 C7 C 0.184391860 0.362584250 0.604319120 C8 C 0.167878950 0.325316420 0.361462350 C9 C 0.146638730 0.286004480 0.413820290 C10 C 0.126909590 0.247298250 0.369540900 C11 C 0.127435260 0.245970100 0.271498390 C12 C 0.148749050 0.285405460 0.218346290 C13 C 0.169045720 0.325348770 0.268274120 C14 C 0.123456560 0.403962990 0.410039810 C15 C 0.177136750 0.442985560 0.389028020 C16 C 0.133592040 0.482264690 0.372249190 C17 C 0.035003240 0.484473850 0.375599730 C18 C -0.019478780 0.445333650 0.396697020 C19 C 0.029716510 0.404763510 0.413848690 C20 C 0.283454160 0.384776710 0.412002430 C21 C 0.275109100 0.431237600 0.390233080 C22 C 0.352616950 0.456002740 0.374945890 C23 C 0.441621040 0.435721790 0.380623730 C24 C 0.450557270 0.388977650 0.402499400 C25 C 0.366785550 0.364346770 0.417989790 C26 C 0.537087790 0.369663420 0.407839560 C27 C 0.621220530 0.393635560 0.392654970 C28 C 0.522347000 0.459199830 0.365826660 C29 C -0.114925500 0.447833180 0.399761610 C30 C -0.165095920 0.487904820 0.382899460 C31 C -0.012661320 0.523340580 0.359181940 C32 C 0.178689580 0.355792020 0.773445730 C33 C 0.164748760 0.331194090 0.856453270 C34 C 0.132283280 0.266816380 0.756510070 C35 C 0.149077120 0.283758430 0.123419340 C36 C 0.129054330 0.244320550 0.072535770 C37 C 0.107989090 0.207708660 0.223136330 H1 H 0.118721560 0.236747060 0.582635880 H2 H 0.202496620 0.397267240 0.610501520 H3 H 0.110737400 0.217312250 0.407273620 H4 H 0.185093230 0.355084440 0.229782950 H5 H 0.172320700 0.512050220 0.356316460 H6 H -0.009767660 0.375237030 0.429700290 H7 H 0.348221980 0.490958810 0.358482830 H8 H 0.372108060 0.329446370 0.434372410 H9 H 0.022338170 0.554062550 0.342961030 H10 H -0.156122640 0.418896090 0.415393480 H11 H 0.544506130 0.334898560 0.424076350 H12 H 0.522168650 0.494141540 0.349189380 H13 H 0.663923150 0.456720770 0.360696010 H14 H -0.139787630 0.553069910 0.350676870 H15 H 0.094652330 0.179243320 0.096030770 H16 H 0.091381170 0.176824430 0.257140270 H17 H 0.164849150 0.312920520 0.083209680 H18 H 0.131140020 0.268036730 0.897283800 H19 H 0.114078010 0.232045330 0.755440080 H20 H 0.196686260 0.390323230 0.781707170 N1 N -0.105446750 0.524459170 0.362788480 N2 N 0.605155650 0.439269560 0.371628700 N3 N 0.141243370 0.285921520 0.839322180 N4 N 0.108992980 0.207412780 0.130889990 O1 O 0.700864470 0.380193560 0.395507050 O2 O -0.248620630 0.494024590 0.383728540 O3 O 0.170385870 0.343870560 0.935953650 O4 O 0.127285830 0.238969160 -0.010631900 #END data_SH1_00082 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 39.1009 _cell_length_b 8.9283 _cell_length_c 24.3776 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623758470 0.276349190 0.979273910 C2 C 0.596884880 0.397901430 0.990154680 C3 C 0.573113560 0.348648460 1.031791460 C4 C 0.546973420 0.440242520 1.047809100 C5 C 0.543319440 0.584483110 1.023196490 C6 C 0.567147940 0.634816150 0.981266470 C7 C 0.594245910 0.534110750 0.965844970 C8 C 0.612793340 0.152438590 1.019140380 C9 C 0.582856090 0.198347590 1.049543060 C10 C 0.568754510 0.104238740 1.087494730 C11 C 0.583758940 -0.039300610 1.096875510 C12 C 0.613890950 -0.086269870 1.066429790 C13 C 0.627761140 0.016993300 1.026907710 C14 C 0.624802940 0.224847790 0.919277740 C15 C 0.658584310 0.247028870 0.896676080 C16 C 0.665178480 0.208452280 0.843493150 C17 C 0.638545960 0.146258480 0.810518830 C18 C 0.604484000 0.123601550 0.832989530 C19 C 0.598856680 0.166094780 0.889235560 C20 C 0.660553090 0.330250940 0.988523520 C21 C 0.680475120 0.311576050 0.939077020 C22 C 0.714117300 0.352757130 0.938281940 C23 C 0.729398890 0.414186140 0.986488830 C24 C 0.709507520 0.433308890 1.036405460 C25 C 0.674172280 0.388159680 1.035112640 C26 C 0.724555660 0.492931710 1.082865240 C27 C 0.759675340 0.538508930 1.084934160 C28 C 0.763324910 0.457779350 0.987993470 C29 C 0.578874310 0.063274780 0.800702960 C30 C 0.583987520 0.020329500 0.744654740 C31 C 0.643788380 0.105200660 0.756468400 C32 C 0.563376230 0.774716230 0.957688240 C33 C 0.536574780 0.876465660 0.972498600 C34 C 0.517345770 0.681729740 1.037828650 C35 C 0.628223000 -0.225519600 1.075834500 C36 C 0.614782300 -0.329785650 1.114988520 C37 C 0.570555890 -0.139003100 1.134775040 H1 H 0.528778750 0.405891890 1.078993580 H2 H 0.612258780 0.569754880 0.934644230 H3 H 0.546273460 0.136053600 1.110870050 H4 H 0.650225930 -0.016118470 1.003816410 H5 H 0.690332120 0.223988740 0.825541010 H6 H 0.573613620 0.150024090 0.906690210 H7 H 0.729635250 0.339882370 0.901667040 H8 H 0.658943490 0.401579170 1.071961700 H9 H 0.668344700 0.118125070 0.736409770 H10 H 0.553434990 0.045941370 0.817030350 H11 H 0.709978550 0.507638530 1.120230260 H12 H 0.780019200 0.447552020 0.952707490 H13 H 0.801900430 0.546906810 1.034645500 H14 H 0.622331460 0.017192400 0.686848210 H15 H 0.575354130 -0.345646140 1.170596440 H16 H 0.548177880 -0.113306720 1.159253600 H17 H 0.650650270 -0.261567680 1.053395670 H18 H 0.495417700 0.887282400 1.024958010 H19 H 0.498466850 0.653456010 1.068682300 H20 H 0.580971620 0.813264110 0.926446960 N1 N 0.618263960 0.046939600 0.726403920 N2 N 0.777032110 0.515260000 1.033913440 N3 N 0.514519990 0.816776840 1.013988480 N4 N 0.585198440 -0.273317060 1.142760350 O1 O 0.775602970 0.592134590 1.123325330 O2 O 0.563457890 -0.033570390 0.712434420 O3 O 0.530759360 1.001761670 0.954624720 O4 O 0.625195360 -0.454794360 1.126683710 #END data_SH1_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 10.5619 _cell_length_b 24.8006 _cell_length_c 15.348 _cell_angle_alpha 90.0 _cell_angle_beta 51.8456 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.598565990 0.880025150 0.728869810 C2 C 0.659520530 0.911756260 0.782131980 C3 C 0.604573530 0.966971560 0.801313730 C4 C 0.645379780 1.002447020 0.848366900 C5 C 0.742387300 0.984639930 0.878342930 C6 C 0.798126160 0.929126790 0.859291150 C7 C 0.751808800 0.893351700 0.809500030 C8 C 0.502957300 0.923016140 0.719685670 C9 C 0.508695770 0.973865600 0.763082710 C10 C 0.431035140 1.017857780 0.762902600 C11 C 0.344444360 1.013246780 0.719688040 C12 C 0.338141580 0.962198000 0.675871880 C13 C 0.421978270 0.917071100 0.677942570 C14 C 0.734352120 0.854738280 0.617134770 C15 C 0.713065770 0.797019770 0.620651250 C16 C 0.821136870 0.766421510 0.529356090 C17 C 0.954793330 0.791794290 0.430778590 C18 C 0.976987660 0.849866780 0.426626510 C19 C 0.859773780 0.880282220 0.525027840 C20 C 0.497439470 0.830586410 0.796548070 C21 C 0.567999160 0.782230380 0.730513530 C22 C 0.496833980 0.733357170 0.774961540 C23 C 0.352747970 0.730408500 0.886747950 C24 C 0.281039220 0.778906950 0.953709160 C25 C 0.360677800 0.829398110 0.902999800 C26 C 0.141484110 0.775601020 1.061891920 C27 C 0.060529890 0.725727540 1.113777100 C28 C 0.275681860 0.682034370 0.935937850 C29 C 1.106840150 0.874036730 0.330737630 C30 C 1.224716960 0.844440650 0.232013870 C31 C 1.067786840 0.762806010 0.335984330 C32 C 0.892037420 0.912298650 0.888620100 C33 C 0.939348560 0.947308730 0.938242550 C34 C 0.787288980 1.018804920 0.926192620 C35 C 0.253926440 0.958167790 0.634222060 C36 C 0.169773770 1.002623770 0.631464230 C37 C 0.263685150 1.056442540 0.717453650 H1 H 0.605650010 1.044128930 0.863643890 H2 H 0.792262400 0.851805790 0.794676650 H3 H 0.433493290 1.056504000 0.795019540 H4 H 0.418611240 0.878680280 0.645610170 H5 H 0.807872520 0.722998510 0.529860610 H6 H 0.874379700 0.923635930 0.523469990 H7 H 0.547421610 0.696444380 0.727109480 H8 H 0.308919890 0.865988010 0.951678290 H9 H 1.060662850 0.719411400 0.331692940 H10 H 1.124460710 0.917228990 0.326772990 H11 H 0.087129170 0.811453090 1.112444130 H12 H 0.320661860 0.643949350 0.892205360 H13 H 0.084644970 0.644842330 1.076638530 H14 H 1.274535290 0.766184470 0.175353190 H15 H 0.124376050 1.082801920 0.674994370 H16 H 0.262007290 1.095941590 0.748345770 H17 H 0.248480160 0.920360530 0.601415090 H18 H 0.910962040 1.026263880 0.988561950 H19 H 0.751179410 1.060778870 0.943358520 H20 H 0.934148620 0.871068830 0.874801770 N1 N 1.192341980 0.787733300 0.244404980 N2 N 0.140278720 0.680449790 1.041272140 N3 N 0.878646480 1.000961080 0.953549930 N4 N 0.183166170 1.050948270 0.676319410 O1 O -0.062365750 0.717953530 1.207946790 O2 O 1.343403040 0.861300970 0.143209420 O3 O 1.021317070 0.937026670 0.967383760 O4 O 0.092047120 1.003820720 0.596949190 #END data_SH1_00084 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 8.7097 _cell_length_b 17.3748 _cell_length_c 28.3716 _cell_angle_alpha 90.0 _cell_angle_beta 60.9403 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.765370920 0.272901960 0.421885850 C2 C 0.763588820 0.329959580 0.380907490 C3 C 0.761012960 0.408104160 0.398690350 C4 C 0.759096180 0.468301710 0.368012300 C5 C 0.759637080 0.453503310 0.318426050 C6 C 0.762232550 0.375003940 0.300268800 C7 C 0.764200520 0.313623670 0.334053900 C8 C 0.763532750 0.326808510 0.464963610 C9 C 0.760990480 0.406174970 0.450158860 C10 C 0.759052390 0.463987840 0.483072070 C11 C 0.759573950 0.445492070 0.532031400 C12 C 0.762126230 0.365743000 0.547194990 C13 C 0.764081490 0.306982490 0.511135240 C14 C 0.610561130 0.216435220 0.444163260 C15 C 0.673860420 0.138062690 0.433600610 C16 C 0.557286190 0.078314520 0.450124160 C17 C 0.373096950 0.093809050 0.477815150 C18 C 0.308424230 0.172542000 0.488591000 C19 C 0.436626060 0.233428520 0.470344930 C20 C 0.923823010 0.218404810 0.397493920 C21 C 0.865681660 0.139268620 0.405021570 C22 C 0.986116320 0.081008480 0.386231960 C23 C 1.169213860 0.098809170 0.359190680 C24 C 1.228707880 0.178321370 0.351467850 C25 C 1.096576080 0.237573890 0.372022430 C26 C 1.406346390 0.194929140 0.325217140 C27 C 1.539751100 0.136752690 0.304484290 C28 C 1.296778350 0.042159840 0.339350860 C29 C 0.129773340 0.186914000 0.515443490 C30 C 0.000228350 0.127087120 0.533900960 C31 C 0.249289560 0.035581740 0.495449070 C32 C 0.762715960 0.361308130 0.252183030 C33 C 0.760773790 0.421634140 0.218028310 C34 C 0.757749580 0.512207550 0.285794890 C35 C 0.762625970 0.348460400 0.594698340 C36 C 0.760700080 0.406141080 0.631089260 C37 C 0.757684310 0.501666570 0.566841890 H1 H 0.757144020 0.527522160 0.380469620 H2 H 0.766157900 0.254711760 0.321156530 H3 H 0.757129900 0.524058220 0.472871260 H4 H 0.765988820 0.247186390 0.521783740 H5 H 0.601454210 0.018934890 0.442684150 H6 H 0.390824060 0.292507750 0.478019980 H7 H 0.945852510 0.021098850 0.391371340 H8 H 1.138502310 0.297202250 0.366637310 H9 H 0.285706150 -0.024696300 0.489156250 H10 H 0.080264140 0.245301290 0.523669050 H11 H 1.452020510 0.253913400 0.319257640 H12 H 1.264318700 -0.018550290 0.343311240 H13 H 1.560641620 0.018706220 0.299657910 H14 H -0.012933180 0.008825790 0.534174140 H15 H 0.756824780 0.524125230 0.637896620 H16 H 0.755711960 0.562507610 0.558746870 H17 H 0.764517800 0.289294980 0.606359900 H18 H 0.756908510 0.539962240 0.215700230 H19 H 0.755773310 0.572355340 0.296181070 H20 H 0.764647080 0.303101370 0.238299270 N1 N 0.076825700 0.051833150 0.521404710 N2 N 1.468106640 0.060568960 0.314066130 N3 N 0.758300470 0.496608160 0.239349270 N4 N 0.758247100 0.482606410 0.612633550 O1 O 1.699265910 0.144502710 0.280806930 O2 O -0.159723390 0.132831840 0.557829220 O3 O 0.760985900 0.416493770 0.175044720 O4 O 0.760900080 0.397787230 0.673818320 #END data_SH1_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 25.7071 _cell_length_b 8.895 _cell_length_c 30.6787 _cell_angle_alpha 90.0 _cell_angle_beta 89.2889 _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 0.384452830 0.745539360 0.119415590 C2 C 0.415040770 0.620055190 0.096322530 C3 C 0.468489740 0.665233180 0.089377200 C4 C 0.502723000 0.569713290 0.069202750 C5 C 0.485371270 0.425424840 0.055073860 C6 C 0.431634390 0.379180110 0.061954650 C7 C 0.397121770 0.483933020 0.083366750 C8 C 0.426140940 0.867185070 0.124912960 C9 C 0.475287730 0.816554890 0.106886610 C10 C 0.517920030 0.907999260 0.108347600 C11 C 0.513584050 1.053445670 0.127750530 C12 C 0.464245140 1.105163950 0.145959320 C13 C 0.420504620 1.004562590 0.143598470 C14 C 0.337158980 0.799422380 0.093737770 C15 C 0.290184060 0.781916820 0.119584750 C16 C 0.243310560 0.823245950 0.102853340 C17 C 0.241077730 0.883669880 0.059796440 C18 C 0.288196540 0.901624520 0.033592410 C19 C 0.336593560 0.856372540 0.052720200 C20 C 0.359470420 0.695452730 0.162689950 C21 C 0.303845790 0.718247390 0.161806030 C22 C 0.273850780 0.680903480 0.197241760 C23 C 0.297772910 0.619385260 0.235024160 C24 C 0.353734250 0.596128470 0.236150590 C25 C 0.383593950 0.637327770 0.197981320 C26 C 0.376509400 0.536455860 0.272904610 C27 C 0.347437830 0.494774850 0.311191170 C28 C 0.269307570 0.579574450 0.271788860 C29 C 0.285602250 0.960271260 -0.008069320 C30 C 0.237807020 1.005909600 -0.027655660 C31 C 0.194714400 0.927360120 0.041239440 C32 C 0.415230490 0.239196670 0.048139960 C33 C 0.449000920 0.133452340 0.026775740 C34 C 0.518328810 0.324301440 0.034487130 C35 C 0.460469470 1.246226900 0.164680050 C36 C 0.503561140 1.347897650 0.167328160 C37 C 0.555450610 1.150609340 0.130114920 H1 H 0.543068790 0.600957690 0.063598470 H2 H 0.356908520 0.451370080 0.088777100 H3 H 0.555275320 0.872628900 0.095040360 H4 H 0.383396670 1.041222330 0.157008520 H5 H 0.207464810 0.811233230 0.121597690 H6 H 0.372132650 0.868928080 0.033658670 H7 H 0.231992220 0.696915570 0.197401930 H8 H 0.425381190 0.620794910 0.198233240 H9 H 0.157761950 0.917971360 0.058407670 H10 H 0.320441510 0.974109940 -0.027843090 H11 H 0.418126200 0.518689870 0.274080320 H12 H 0.227448930 0.593022070 0.273793920 H13 H 0.271684000 0.493052300 0.333658900 H14 H 0.159631560 1.015566720 -0.012674170 H15 H 0.581123470 1.357250230 0.150142500 H16 H 0.593632970 1.121351340 0.117378220 H17 H 0.423929460 1.285805540 0.178326310 H18 H 0.525358160 0.115946470 0.006483640 H19 H 0.558952220 0.349380170 0.028038880 H20 H 0.375319760 0.203672850 0.053103240 N1 N 0.193763440 0.983866960 0.000660640 N2 N 0.292836460 0.521912620 0.306875300 N3 N 0.500947880 0.189307090 0.021536360 N4 N 0.550254910 1.286806050 0.148557630 O1 O 0.363207170 0.441503300 0.345278180 O2 O 0.230827020 1.058701720 -0.063883100 O3 O 0.438943590 0.007682900 0.013258910 O4 O 0.504826630 1.474133170 0.182977410 #END data_SH1_00086 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2871 _cell_length_b 27.837 _cell_length_c 24.5365 _cell_angle_alpha 90.0 _cell_angle_beta 140.4833 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750925390 0.415947300 0.231447800 C2 C 0.670108660 0.377481020 0.167553100 C3 C 0.477591600 0.394776270 0.080801180 C4 C 0.378416650 0.366077910 0.013518490 C5 C 0.466029830 0.319032920 0.029473010 C6 C 0.659750850 0.301382890 0.116615970 C7 C 0.758113020 0.333020680 0.185246640 C8 C 0.584002740 0.457049940 0.171918930 C9 C 0.424875030 0.443500090 0.083474450 C10 C 0.260573350 0.475003370 0.019496040 C11 C 0.247274400 0.521254420 0.040573530 C12 C 0.406849840 0.535141350 0.129447290 C13 C 0.576718910 0.500648540 0.194447270 C14 C 0.750692850 0.398814140 0.290787240 C15 C 0.974671750 0.403049330 0.379303950 C16 C 1.012516940 0.389672820 0.443137160 C17 C 0.829802830 0.371546700 0.421837180 C18 C 0.603917550 0.367186090 0.332889460 C19 C 0.572941850 0.381760170 0.268048230 C20 C 0.998927560 0.430435150 0.295532010 C21 C 1.126676770 0.422410320 0.382209440 C22 C 1.352341320 0.432954020 0.449634790 C23 C 1.460694980 0.451888580 0.433901150 C24 C 1.333205470 0.460061010 0.346835680 C25 C 1.095911990 0.448372380 0.278048400 C26 C 1.439796580 0.478407130 0.332307150 C27 C 1.675746270 0.490249670 0.399926430 C28 C 1.688565380 0.463184820 0.499693690 C29 C 0.428142440 0.349590420 0.312959850 C30 C 0.455701390 0.334906130 0.376593450 C31 C 0.858448600 0.357492620 0.483819860 C32 C 0.743252000 0.255760500 0.131358800 C33 C 0.647624830 0.223764340 0.063896950 C34 C 0.372305460 0.288470980 -0.036168930 C35 C 0.392489560 0.580024570 0.149160620 C36 C 0.224638700 0.614823400 0.085365240 C37 C 0.084494520 0.554544210 -0.021562830 H1 H 0.233648240 0.378219410 -0.052235340 H2 H 0.902695560 0.320467830 0.250653070 H3 H 0.139023800 0.465699820 -0.047434890 H4 H 0.697162680 0.510376270 0.261077530 H5 H 1.179162190 0.392497440 0.510118690 H6 H 0.405646670 0.378758660 0.201364400 H7 H 1.452078360 0.427256810 0.515336550 H8 H 0.998129230 0.454235220 0.212696150 H9 H 1.020821310 0.359515930 0.551628490 H10 H 0.259376380 0.346203840 0.246963180 H11 H 1.346464150 0.484623920 0.267753740 H12 H 1.796365860 0.458248250 0.566457960 H13 H 1.953094820 0.489111910 0.531604150 H14 H 0.706038760 0.330356230 0.507756530 H15 H -0.043850760 0.621954240 -0.045820160 H16 H -0.041104520 0.547233990 -0.089330050 H17 H 0.510421210 0.590716860 0.215099800 H18 H 0.388492900 0.222248380 -0.067764460 H19 H 0.227780880 0.298657390 -0.102975550 H20 H 0.887363940 0.242276580 0.195970540 N1 N 0.683516550 0.340570330 0.461938110 N2 N 1.786094290 0.480943790 0.483023170 N3 N 0.458206040 0.244392500 -0.019291410 N4 N 0.075962150 0.597796810 0.000110510 O1 O 1.787271470 0.506526270 0.394842620 O2 O 0.314054790 0.318946760 0.366667350 O3 O 0.706565670 0.183027050 0.069174690 O4 O 0.195806230 0.655234020 0.095096230 #END data_SH1_00087 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.2627 _cell_length_b 14.2839 _cell_length_c 13.0715 _cell_angle_alpha 65.1969 _cell_angle_beta 120.1497 _cell_angle_gamma 77.9861 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.049986310 0.765237870 0.953440490 C2 C 0.116985230 0.830784200 0.946263260 C3 C 0.037950250 0.960035740 0.858841230 C4 C 0.079623040 1.035896670 0.838079690 C5 C 0.201405670 0.986730440 0.903141560 C6 C 0.281476960 0.856735010 0.991272980 C7 C 0.233195100 0.780720950 1.009823330 C8 C -0.075736490 0.870858990 0.860783770 C9 C -0.080057480 0.984574070 0.806507580 C10 C -0.184188050 1.090751180 0.721090480 C11 C -0.288354040 1.088561800 0.685966730 C12 C -0.284676280 0.974452140 0.740201810 C13 C -0.172810950 0.865142410 0.829745250 C14 C 0.050869460 0.694602160 0.891876710 C15 C 0.103653700 0.567309060 1.005987450 C16 C 0.113353830 0.487598540 0.974735530 C17 C 0.071095300 0.530820580 0.829013950 C18 C 0.017860260 0.658814610 0.713598580 C19 C 0.009730190 0.739051900 0.752199410 C20 C 0.107858370 0.664697910 1.114866180 C21 C 0.138554120 0.548996550 1.142533670 C22 C 0.191381240 0.446655610 1.279997920 C23 C 0.215974640 0.454803700 1.395740180 C24 C 0.185329920 0.570942230 1.368712260 C25 C 0.129800220 0.676044300 1.221979840 C26 C 0.209551180 0.577824810 1.481590600 C27 C 0.264762140 0.474243180 1.628296980 C28 C 0.269302710 0.354187020 1.536917910 C29 C -0.022791850 0.699728180 0.572830560 C30 C -0.015456340 0.621261040 0.532341560 C31 C 0.078635260 0.454217060 0.791229380 C32 C 0.399259730 0.810060450 1.053778890 C33 C 0.448909100 0.884261710 1.036538980 C34 C 0.248320730 1.059260180 0.885731560 C35 C -0.386068940 0.973343700 0.705547720 C36 C -0.498174540 1.081175680 0.616603750 C37 C -0.396073570 1.193241790 0.599998370 H1 H 0.022083210 1.133303250 0.772897310 H2 H 0.291599760 0.683551760 1.075204370 H3 H -0.189780460 1.177355650 0.678957620 H4 H -0.168385430 0.779197560 0.871163720 H5 H 0.152649360 0.391551230 1.058475300 H6 H -0.029700840 0.834806360 0.667555260 H7 H 0.215314460 0.358669960 1.303634900 H8 H 0.106308100 0.763425470 1.199775540 H9 H 0.116955140 0.357604270 0.870191470 H10 H -0.062565090 0.794811500 0.486125430 H11 H 0.187105570 0.663817040 1.462646200 H12 H 0.295110290 0.264146460 1.566859210 H13 H 0.330512430 0.290331160 1.746781340 H14 H 0.044038220 0.440612670 0.626559430 H15 H -0.571183800 1.265616330 0.505640690 H16 H -0.406903240 1.282152710 0.554964920 H17 H -0.384291860 0.888906320 0.745351600 H18 H 0.396844010 1.064349070 0.934866990 H19 H 0.195116710 1.156981360 0.821909040 H20 H 0.459602430 0.713445040 1.119572260 N1 N 0.038148060 0.497372240 0.653253680 N2 N 0.291412780 0.364505540 1.643691160 N3 N 0.363235980 1.010544480 0.948195070 N4 N -0.492647870 1.188494900 0.568706420 O1 O 0.290269590 0.469396100 1.735940410 O2 O -0.048095720 0.646921920 0.412563510 O3 O 0.550744510 0.853423060 1.086170290 O4 O -0.592865930 1.091200010 0.579096490 #END data_SH1_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 48.5412 _cell_length_b 11.4075 _cell_length_c 24.1032 _cell_angle_alpha 90.0 _cell_angle_beta 143.3818 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356580370 0.895428100 0.729305380 C2 C 0.374370550 0.799014830 0.796921580 C3 C 0.412316550 0.842379900 0.891337290 C4 C 0.433394920 0.770452740 0.962982790 C5 C 0.417720340 0.652526460 0.943972650 C6 C 0.379547030 0.608271590 0.849120660 C7 C 0.358512090 0.687565730 0.776127860 C8 C 0.388419210 0.998466780 0.795191290 C9 C 0.420917100 0.964513170 0.890277450 C10 C 0.452620350 1.043489670 0.960611790 C11 C 0.453408020 1.159422020 0.939566780 C12 C 0.420806550 1.194220660 0.844029360 C13 C 0.388107380 1.107751310 0.772479340 C14 C 0.358322300 0.860998090 0.670648450 C15 C 0.312796830 0.868296420 0.572759140 C16 C 0.306498440 0.841207430 0.507895630 C17 C 0.345088110 0.805770640 0.537417710 C18 C 0.391010080 0.798232090 0.635821380 C19 C 0.395806280 0.827688280 0.701363380 C20 C 0.305203580 0.923208970 0.654458970 C21 C 0.280270000 0.906386150 0.562845590 C22 C 0.233781210 0.926355570 0.485730740 C23 C 0.210087340 0.963824250 0.496267250 C24 C 0.234954080 0.980942870 0.588252210 C25 C 0.283898410 0.958738480 0.667252120 C26 C 0.211673030 1.017235550 0.597679000 C27 C 0.162983890 1.039754700 0.519896180 C28 C 0.163079310 0.985289420 0.420664720 C29 C 0.428150020 0.763825370 0.663667110 C30 C 0.424052590 0.734164280 0.599477400 C31 C 0.340709940 0.777374430 0.474809730 C32 C 0.364640200 0.493912490 0.831474350 C33 C 0.385140700 0.413720360 0.903190700 C34 C 0.437780430 0.575928940 1.013775630 C35 C 0.421862870 1.306723640 0.824406850 C36 C 0.454144450 1.393960170 0.894666600 C37 C 0.484733060 1.242876540 1.007977290 H1 H 0.461964620 0.800896370 1.034509160 H2 H 0.329996360 0.656090250 0.704960970 H3 H 0.477401210 1.020177150 1.032604420 H4 H 0.363531270 1.132127450 0.700827850 H5 H 0.272658650 0.845980360 0.433953470 H6 H 0.429794230 0.822561430 0.775041400 H7 H 0.214258750 0.914363160 0.416153070 H8 H 0.303011250 0.971056060 0.736393610 H9 H 0.307810080 0.780562050 0.400247660 H10 H 0.462472690 0.757936150 0.736733770 H11 H 0.229854280 1.030237450 0.665824670 H12 H 0.141857530 0.974780180 0.349663120 H13 H 0.107240980 1.035957290 0.376862740 H14 H 0.374088280 0.723667430 0.458203510 H15 H 0.507756480 1.411853820 1.036727570 H16 H 0.510245910 1.224561850 1.080949480 H17 H 0.397751800 1.333517350 0.753538260 H18 H 0.437225960 0.409939230 1.045441270 H19 H 0.466380710 0.601471830 1.086366410 H20 H 0.336256870 0.460103480 0.761131610 N1 N 0.377613420 0.744315870 0.504546490 N2 N 0.141681320 1.020450840 0.432629010 N3 N 0.422329020 0.465439080 0.993879710 N4 N 0.484685700 1.351291740 0.986174980 O1 O 0.138913800 1.071860580 0.519756660 O2 O 0.454156930 0.702855500 0.615852270 O3 O 0.374965710 0.311606920 0.895957600 O4 O 0.458288330 1.495254220 0.885666250 #END data_SH1_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 39.1657 _cell_length_b 8.7889 _cell_length_c 28.6999 _cell_angle_alpha 90.0 _cell_angle_beta 40.1107 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081894570 0.773861900 0.825451200 C2 C 0.093519540 0.896884600 0.776821360 C3 C 0.135810660 0.848323160 0.702174790 C4 C 0.152557260 0.941253470 0.649501680 C5 C 0.128062260 1.086211990 0.668667260 C6 C 0.085473230 1.135850460 0.743684980 C7 C 0.069288390 1.033725100 0.797121080 C8 C 0.122062390 0.649880500 0.770603840 C9 C 0.153286080 0.697070300 0.698367950 C10 C 0.191622720 0.603116980 0.640992600 C11 C 0.200582270 0.458456280 0.652873540 C12 C 0.169310890 0.410196110 0.725426310 C13 C 0.129418590 0.513361360 0.784025180 C14 C 0.087685520 0.830563820 0.869689260 C15 C 0.038630070 0.809524520 0.946041220 C16 C 0.035061580 0.852600410 0.995389440 C17 C 0.079996280 0.918311520 0.971066280 C18 C 0.129500620 0.939826200 0.894304650 C19 C 0.131204670 0.892571250 0.844522410 C20 C 0.024302200 0.718145540 0.884692560 C21 C -0.000182430 0.740692010 0.955228570 C22 C -0.051708080 0.698725490 1.015930430 C23 C -0.081094280 0.632672980 1.009202510 C24 C -0.056713840 0.609630100 0.938389090 C25 C -0.002328450 0.655751020 0.876134050 C26 C -0.085530790 0.545579040 0.932478780 C27 C -0.139683640 0.498990350 0.993801040 C28 C -0.133345660 0.588145440 1.068789360 C29 C 0.172783280 1.003564950 0.871323680 C30 C 0.171841050 1.051291110 0.920047840 C31 C 0.078615730 0.963919680 1.018608990 C32 C 0.062023660 1.276469040 0.761660630 C33 C 0.077593060 1.379637830 0.709245360 C34 C 0.143428540 1.184826540 0.617595360 C35 C 0.178306720 0.269856280 0.736337470 C36 C 0.217821240 0.165671880 0.678707130 C37 C 0.238842450 0.358855180 0.596816070 H1 H 0.184243500 0.907446520 0.593042980 H2 H 0.037584880 1.068827330 0.853341130 H3 H 0.215612990 0.635880800 0.586209950 H4 H 0.105715060 0.479299940 0.838503680 H5 H -0.001328460 0.838026520 1.053034640 H6 H 0.167790300 0.907750090 0.787069440 H7 H -0.071014060 0.714448640 1.069531010 H8 H 0.016509100 0.639419490 0.822883970 H9 H 0.043404720 0.952132040 1.076673340 H10 H 0.209814110 1.020065380 0.814314670 H11 H -0.067761090 0.527935660 0.880030370 H12 H -0.154623090 0.601098130 1.123554950 H13 H -0.198297900 0.494053420 1.104804230 H14 H 0.120125780 1.058496230 1.029417980 H15 H 0.274525750 0.151230050 0.568184940 H16 H 0.263941750 0.385487400 0.541086350 H17 H 0.155253690 0.232843780 0.790119150 H18 H 0.131195520 1.392038000 0.599397700 H19 H 0.174802010 1.157143910 0.560499330 H20 H 0.030293340 1.314505330 0.817331720 N1 N 0.121492950 1.025403570 0.994211340 N2 N -0.160038870 0.526321350 1.060863270 N3 N 0.119687260 1.320532210 0.637164010 N4 N 0.246409550 0.223457330 0.609567590 O1 O -0.168857580 0.441632250 0.995161650 O2 O 0.207311590 1.108542950 0.906103630 O3 O 0.059896910 1.505660080 0.718705710 O4 O 0.229223480 0.039786340 0.681829380 #END data_SH1_00090 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 28.8725 _cell_length_b 38.5263 _cell_length_c 14.4407 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.500015150 0.696214230 0.793317780 C2 C 0.519714780 0.674324170 0.872803710 C3 C 0.567857040 0.682802430 0.888099810 C4 C 0.592236300 0.666238220 0.956062520 C5 C 0.569886250 0.640575050 1.011674560 C6 C 0.521441120 0.631907100 0.996681940 C7 C 0.497299360 0.650103850 0.924216210 C8 C 0.542047620 0.718094630 0.764862070 C9 C 0.581531450 0.709606160 0.822007830 C10 C 0.622805140 0.726160330 0.808311930 C11 C 0.626634430 0.751822790 0.737381150 C12 C 0.587042640 0.760501400 0.679595700 C13 C 0.544346520 0.742315040 0.696813670 C14 C 0.480297020 0.674325690 0.713849390 C15 C 0.432153520 0.682807460 0.698587190 C16 C 0.407760440 0.666243050 0.630643560 C17 C 0.430101100 0.640582610 0.575006900 C18 C 0.478547770 0.631912310 0.589965440 C19 C 0.502701620 0.650103930 0.662423530 C20 C 0.457996280 0.718109350 0.821778620 C21 C 0.418497430 0.709616820 0.764678210 C22 C 0.377229680 0.726176390 0.778396000 C23 C 0.373417810 0.751843030 0.849318610 C24 C 0.413024260 0.760526880 0.907056650 C25 C 0.455717230 0.742341040 0.889801600 C26 C 0.408957440 0.785422010 0.975560860 C27 C 0.366764410 0.803788650 0.993762200 C28 C 0.332507020 0.769400890 0.866243180 C29 C 0.499853930 0.607022260 0.535688160 C30 C 0.476386230 0.588645760 0.463275110 C31 C 0.407093600 0.623019850 0.505295380 C32 C 0.500128740 0.607009690 1.050924960 C33 C 0.523584140 0.588629050 1.123347150 C34 C 0.592884320 0.623004330 1.081383920 C35 C 0.591122890 0.785397440 0.611097450 C36 C 0.633319110 0.803765730 0.592936930 C37 C 0.667548850 0.769380210 0.720490320 H1 H 0.628428280 0.672132580 0.968944240 H2 H 0.461150890 0.643980580 0.912043070 H3 H 0.652976920 0.720259110 0.850292870 H4 H 0.514454210 0.748445330 0.654397830 H5 H 0.371566550 0.672138370 0.617787920 H6 H 0.538849900 0.643976680 0.674585000 H7 H 0.347047100 0.720271370 0.736450100 H8 H 0.485621610 0.748480250 0.932175200 H9 H 0.370982130 0.627830230 0.489363410 H10 H 0.535897950 0.600377850 0.546247800 H11 H 0.438223300 0.792078610 1.018919670 H12 H 0.301297030 0.764580550 0.826591460 H13 H 0.299804730 0.806152350 0.945362170 H14 H 0.411857850 0.586263940 0.403109050 H15 H 0.700267230 0.806132390 0.641400610 H16 H 0.698748840 0.764562590 0.760174990 H17 H 0.561867890 0.792050110 0.567705270 H18 H 0.588105750 0.586239470 1.183543510 H19 H 0.628994060 0.627812230 1.097336790 H20 H 0.464086450 0.600365020 1.040341020 N1 N 0.428978470 0.599002270 0.454017910 N2 N 0.329909130 0.793422310 0.933440430 N3 N 0.570992620 0.598981160 1.132630780 N4 N 0.670159650 0.793403630 0.653299370 O1 O 0.359143620 0.826109600 1.051908440 O2 O 0.491513110 0.566322040 0.411340940 O3 O 0.508445440 0.566305360 1.175272700 O4 O 0.640951780 0.826084880 0.534800370 #END data_SH1_00091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.8805 _cell_length_b 10.4137 _cell_length_c 13.7059 _cell_angle_alpha 99.2442 _cell_angle_beta 99.8922 _cell_angle_gamma 141.1012 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.732017510 0.255513530 0.340579790 C2 C 0.668017180 0.258547360 0.270084930 C3 C 0.544815420 0.027599940 0.206618910 C4 C 0.471255900 -0.009136280 0.137857090 C5 C 0.516822520 0.181632730 0.129169690 C6 C 0.640723830 0.414561200 0.192796540 C7 C 0.714521470 0.444048580 0.264040460 C8 C 0.632209920 -0.001812100 0.310587740 C9 C 0.522888180 -0.131824390 0.231425650 C10 C 0.422237430 -0.365534250 0.193318060 C11 C 0.425822380 -0.480008580 0.232144030 C12 C 0.535533110 -0.350283590 0.311815460 C13 C 0.639090400 -0.104445190 0.349369900 C14 C 0.826367340 0.346309680 0.314582120 C15 C 0.937813630 0.540969740 0.415450890 C16 C 1.034336680 0.648712640 0.411194390 C17 C 1.024341070 0.567861390 0.306730690 C18 C 0.912456590 0.372028780 0.204866630 C19 C 0.813437300 0.264569940 0.213833240 C20 C 0.801479320 0.419051610 0.467069680 C21 C 0.922574840 0.585518010 0.508823670 C22 C 1.000273020 0.748313480 0.619936950 C23 C 0.961108720 0.752801920 0.694255000 C24 C 0.839361780 0.585806530 0.652833070 C25 C 0.761013390 0.417837360 0.535081070 C26 C 0.802347270 0.591693510 0.725521520 C27 C 0.879017140 0.757530830 0.842941410 C28 C 1.035929950 0.913708760 0.807441410 C29 C 0.903730770 0.295097440 0.104129620 C30 C 1.001279370 0.399817110 0.093557440 C31 C 1.119117760 0.670313560 0.297564810 C32 C 0.683953760 0.598100960 0.183762460 C33 C 0.611881970 0.572144060 0.113311550 C34 C 0.446396570 0.154447120 0.060885730 C35 C 0.538036370 -0.462836910 0.348889240 C36 C 0.435904780 -0.707318010 0.312467160 C37 C 0.326662940 -0.716097610 0.196382450 H1 H 0.378380140 -0.180913330 0.089303260 H2 H 0.807154160 0.616533650 0.312123390 H3 H 0.339011020 -0.467133380 0.133853980 H4 H 0.721699840 -0.004881010 0.408780650 H5 H 1.119041990 0.795270950 0.485750780 H6 H 0.729292840 0.118308430 0.138737610 H7 H 1.091684610 0.875261470 0.653393790 H8 H 0.669898140 0.291922370 0.502695660 H9 H 1.205693070 0.816998490 0.369105770 H10 H 0.820865730 0.149477740 0.027827590 H11 H 0.711924610 0.468194660 0.695551390 H12 H 1.127979730 1.044423000 0.845450850 H13 H 1.052110290 1.032422720 0.958207680 H14 H 1.177066230 0.666719150 0.192260640 H15 H 0.259535640 -0.992247270 0.207661150 H16 H 0.241295950 -0.826110470 0.137144860 H17 H 0.619232280 -0.367904270 0.408180840 H18 H 0.439401740 0.315507190 0.004104440 H19 H 0.353156200 -0.012811210 0.010558490 H20 H 0.776027100 0.772151520 0.230756450 N1 N 1.107179620 0.590618990 0.198201880 N2 N 0.996694790 0.913926180 0.875420620 N3 N 0.491629180 0.337015250 0.054330500 N4 N 0.332597150 -0.819239740 0.234315920 O1 O 0.856372150 0.779188840 0.914583790 O2 O 1.004004780 0.347247130 0.009694390 O3 O 0.640103470 0.720358120 0.098750660 O4 O 0.427607370 -0.824604040 0.339232750 #END data_SH1_00092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.5937 _cell_length_b 13.3094 _cell_length_c 28.6917 _cell_angle_alpha 90.0 _cell_angle_beta 141.8844 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438704970 0.777387990 0.097302030 C2 C 0.533179380 0.826436380 0.096898890 C3 C 0.521970310 0.934572100 0.095113250 C4 C 0.597753140 0.993276980 0.094472540 C5 C 0.687790660 0.947180820 0.095568670 C6 C 0.699612080 0.838392020 0.097370480 C7 C 0.617582940 0.779923270 0.097989720 C8 C 0.372356450 0.869058950 0.095553890 C9 C 0.423501130 0.960671740 0.094294760 C10 C 0.377623780 1.051622850 0.092645530 C11 C 0.279132590 1.055496580 0.092184660 C12 C 0.227193810 0.963601310 0.093444350 C13 C 0.278775510 0.869712790 0.095155840 C14 C 0.320928940 0.705087970 0.031058890 C15 C 0.341234560 0.605952730 0.058689230 C16 C 0.247827460 0.529654440 0.008899630 C17 C 0.130392930 0.548505880 -0.070358750 C18 C 0.109272760 0.648094110 -0.098581440 C19 C 0.210683340 0.725884360 -0.043799670 C20 C 0.528392250 0.708962570 0.165706120 C21 C 0.468274930 0.608324160 0.141138480 C22 C 0.531838030 0.534952500 0.193220870 C23 C 0.657672210 0.558334870 0.271831110 C24 C 0.718784170 0.659456800 0.296978170 C25 C 0.647753600 0.734039780 0.239862240 C26 C 0.840696560 0.681298670 0.373248320 C27 C 0.912870840 0.608084040 0.430905700 C28 C 0.726406910 0.487031950 0.326969830 C29 C -0.004817630 0.665547790 -0.175453150 C30 C -0.106816920 0.589093510 -0.230817920 C31 C 0.032605870 0.474110670 -0.123265890 C32 C 0.787107170 0.794512490 0.098412490 C33 C 0.869530850 0.851449680 0.097815570 C34 C 0.766848190 1.002923140 0.094979210 C35 C 0.131829290 0.968195170 0.092991080 C36 C 0.079303030 1.060908690 0.091292430 C37 C 0.229171010 1.145438560 0.090534390 H1 H 0.591196520 1.074660710 0.093135490 H2 H 0.625071460 0.698684970 0.099334410 H3 H 0.414424200 1.121519190 0.091677260 H4 H 0.241200770 0.800409060 0.096109100 H5 H 0.260712250 0.454525840 0.028204340 H6 H 0.196644810 0.800622400 -0.063805070 H7 H 0.488804970 0.458781120 0.176234800 H8 H 0.691795920 0.809865070 0.257564320 H9 H 0.040115220 0.397810960 -0.107288440 H10 H -0.021509690 0.739396170 -0.197048530 H11 H 0.887050020 0.756319830 0.392565010 H12 H 0.688317010 0.409877170 0.313342810 H13 H 0.894305640 0.458428770 0.440519540 H14 H -0.147984380 0.439030820 -0.235840860 H15 H 0.100497830 1.213064570 0.088921160 H16 H 0.262180550 1.217469390 0.089507360 H17 H 0.092512490 0.900246670 0.093918360 H18 H 0.908206240 0.998975410 0.095592140 H19 H 0.764501040 1.084325460 0.093660040 H20 H 0.796674430 0.713613900 0.099758030 N1 N -0.076879000 0.493974650 -0.197488120 N2 N 0.844646520 0.511130750 0.400517830 N3 N 0.850675230 0.957559300 0.096033770 N4 N 0.136549040 1.146848360 0.090144450 O1 O 1.020382980 0.618609930 0.499432810 O2 O -0.210898920 0.595678820 -0.299605150 O3 O 0.949802330 0.821159260 0.098616480 O4 O -0.004400910 1.074084390 0.090741090 #END data_SH1_00093 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.2608 _cell_length_b 9.3409 _cell_length_c 25.5608 _cell_angle_alpha 90.0 _cell_angle_beta 115.8202 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147919060 1.037879360 0.550285430 C2 C 0.100990030 1.128344660 0.523593450 C3 C 0.068932380 1.093212960 0.550227720 C4 C 0.024891020 1.161636440 0.532797130 C5 C 0.010809400 1.267734920 0.488224280 C6 C 0.042886000 1.303659920 0.461220620 C7 C 0.088887730 1.228507900 0.481141360 C8 C 0.139233940 0.947344780 0.595000500 C9 C 0.092351700 0.982387680 0.593955320 C10 C 0.077247550 0.913884080 0.630553920 C11 C 0.108012650 0.807793900 0.669713140 C12 C 0.155245880 0.771963060 0.671008540 C13 C 0.169457540 0.847194440 0.631574100 C14 C 0.156528780 0.947871470 0.505388180 C15 C 0.203431530 0.982894030 0.506487960 C16 C 0.218474400 0.914824780 0.469745110 C17 C 0.187630290 0.809183530 0.430391390 C18 C 0.140377240 0.773370630 0.429042570 C19 C 0.126227610 0.848156200 0.468625710 C20 C 0.194920990 1.127994620 0.577154510 C21 C 0.226939720 1.093193530 0.550431480 C22 C 0.271028880 1.161410850 0.567982220 C23 C 0.285193330 1.266987430 0.612758810 C24 C 0.253158210 1.302570400 0.639855180 C25 C 0.207108840 1.227630830 0.619812050 C26 C 0.267226760 1.405000870 0.683178850 C27 C 0.312899610 1.480699600 0.703691880 C28 C 0.329373490 1.339354320 0.632200360 C29 C 0.110788440 0.670886740 0.390763510 C30 C 0.124240900 0.595356230 0.351050930 C31 C 0.201012770 0.736960530 0.392266740 C32 C 0.028893130 1.406569100 0.418085260 C33 C -0.016734390 1.482471870 0.397691020 C34 C -0.033326940 1.340295430 0.468897160 C35 C 0.184761190 0.669058290 0.709105660 C36 C 0.171243010 0.593069640 0.748663490 C37 C 0.094569900 0.735141640 0.707693830 H1 H 0.000152140 1.137204870 0.552109380 H2 H 0.113280380 1.253902380 0.461503120 H3 H 0.042202150 0.938246510 0.630622980 H4 H 0.204557310 0.821878290 0.631926000 H5 H 0.253533200 0.939185300 0.469711930 H6 H 0.091110890 0.822860160 0.468231580 H7 H 0.295739970 1.137221960 0.548607090 H8 H 0.182749130 1.252757340 0.639523640 H9 H 0.235545840 0.756839330 0.390317140 H10 H 0.075553080 0.643430580 0.389413040 H11 H 0.243655380 1.432284580 0.703629950 H12 H 0.355461430 1.319646790 0.614465040 H13 H 0.374181750 1.490682750 0.688358470 H14 H 0.181361700 0.585702610 0.327938980 H15 H 0.114101430 0.583146710 0.771732400 H16 H 0.060045810 0.754998410 0.709668660 H17 H 0.219982580 0.641589290 0.710418440 H18 H -0.078032430 1.492221540 0.413000820 H19 H -0.059440610 1.320358340 0.486575000 H20 H 0.052495620 1.434113110 0.397704940 N1 N 0.171266900 0.638069620 0.355716890 N2 N 0.341753540 1.438189790 0.674391150 N3 N -0.045633510 1.439601180 0.426888770 N4 N 0.124245020 0.635849340 0.744068160 O1 O 0.329091790 1.572558690 0.741375050 O2 O 0.101284010 0.503499070 0.315557020 O3 O -0.032858480 1.574749390 0.360175330 O4 O 0.194125260 0.500791700 0.783978080 #END data_SH1_00094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.6253 _cell_length_b 8.8183 _cell_length_c 38.2379 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088768960 0.308296290 0.126711420 C2 C 0.040119890 0.433892690 0.114612190 C3 C -0.029812480 0.387421050 0.119574720 C4 C -0.081700060 0.482813430 0.110464730 C5 C -0.066390720 0.628251840 0.096051500 C6 C 0.003872310 0.675801860 0.090982550 C7 C 0.056667440 0.571130020 0.101005280 C8 C 0.039150040 0.185154780 0.139110640 C9 C -0.030406510 0.235114800 0.134578090 C10 C -0.083027070 0.142326490 0.144006760 C11 C -0.068851880 -0.003854940 0.158325470 C12 C 0.001027150 -0.054905440 0.162963250 C13 C 0.054626730 0.047112870 0.152616050 C14 C 0.137306820 0.253983560 0.097879780 C15 C 0.207282690 0.272906480 0.108780240 C16 C 0.259084280 0.231464680 0.086917330 C17 C 0.243640090 0.169517690 0.053338310 C18 C 0.173332130 0.150131290 0.042190540 C19 C 0.120632000 0.195566250 0.066190400 C20 C 0.138499550 0.360196570 0.155243640 C21 C 0.208013210 0.337949590 0.143905630 C22 C 0.260719270 0.376878260 0.165442120 C23 C 0.246676900 0.439503980 0.199115680 C24 C 0.176842980 0.462218240 0.210704930 C25 C 0.123148410 0.419337250 0.187037870 C26 C 0.163805780 0.522973550 0.243366910 C27 C 0.216559800 0.566332390 0.267275260 C28 C 0.298024220 0.480931640 0.221968440 C29 C 0.158933470 0.090015250 0.009616490 C30 C 0.210683090 0.044171310 -0.014621140 C31 C 0.294027030 0.125643630 0.030167590 C32 C 0.018139040 0.816892460 0.076999140 C33 C -0.033706860 0.922575670 0.066869570 C34 C -0.116869860 0.729303920 0.086371430 C35 C 0.014194150 -0.196689490 0.176857740 C36 C -0.038464870 -0.299770630 0.187303300 C37 C -0.120107720 -0.102379890 0.168311220 H1 H -0.134651490 0.450608620 0.113928120 H2 H 0.109365600 0.604658300 0.097416090 H3 H -0.135717500 0.177169950 0.140869660 H4 H 0.107054460 0.010967900 0.155881570 H5 H 0.312066670 0.244523860 0.094481440 H6 H 0.067900410 0.181956190 0.058323300 H7 H 0.313379400 0.361307960 0.157545530 H8 H 0.070752600 0.435443660 0.195238120 H9 H 0.347731910 0.136033650 0.036306190 H10 H 0.106779360 0.075103520 0.001066950 H11 H 0.112015600 0.540348230 0.252245740 H12 H 0.351466370 0.467992180 0.215492260 H13 H 0.321261830 0.569651150 0.270059900 H14 H 0.315254950 0.035866040 -0.018064300 H15 H -0.143154220 -0.310683970 0.188951310 H16 H -0.173574170 -0.073699440 0.165780770 H17 H 0.066018620 -0.235780790 0.180418250 H18 H -0.138292080 0.938695540 0.065855910 H19 H -0.170549130 0.703294140 0.089229290 H20 H 0.070257400 0.853392380 0.073119410 N1 N 0.278022610 0.067689310 -0.001257810 N2 N 0.283333180 0.539608460 0.253490890 N3 N -0.100992270 0.865396380 0.072873150 N4 N -0.105291530 -0.239242660 0.181712440 O1 O 0.211194470 0.620663880 0.296541510 O2 O 0.204097950 -0.009848930 -0.043851440 O3 O -0.027237490 1.049248910 0.054352520 O4 O -0.032984100 -0.426741850 0.199777710 #END data_SH1_00095 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.1575 _cell_length_b 8.822 _cell_length_c 40.0594 _cell_angle_alpha 90.0 _cell_angle_beta 134.5864 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430106000 0.551953960 0.097707890 C2 C 0.369298950 0.603732430 0.095317120 C3 C 0.296254260 0.581144500 0.048666290 C4 C 0.233839540 0.619901260 0.038775190 C5 C 0.241271060 0.682683510 0.074736590 C6 C 0.314606800 0.705738270 0.121771480 C7 C 0.378594850 0.663033910 0.130386780 C8 C 0.383984350 0.497396670 0.047443520 C9 C 0.305246210 0.516022250 0.019352420 C10 C 0.253942510 0.474311770 -0.026756610 C11 C 0.278594450 0.412382850 -0.046920500 C12 C 0.357751960 0.393305460 -0.018862680 C13 C 0.409535340 0.439016950 0.029532590 C14 C 0.485800700 0.677617730 0.113350440 C15 C 0.560822330 0.631436940 0.154880560 C16 C 0.619365900 0.726953040 0.174800200 C17 C 0.605940740 0.872225220 0.154357130 C18 C 0.530583410 0.919472620 0.112557030 C19 C 0.470846700 0.814683220 0.092930960 C20 C 0.481337940 0.429066480 0.134728900 C21 C 0.558089490 0.479242520 0.167972400 C22 C 0.613258100 0.386713770 0.204069940 C23 C 0.594601570 0.240588100 0.208702120 C24 C 0.517476650 0.189318570 0.175376680 C25 C 0.461448240 0.291064600 0.137973250 C26 C 0.500013760 0.047591360 0.180187170 C27 C 0.554994010 -0.055214370 0.217175280 C28 C 0.648157770 0.142335280 0.244552650 C29 C 0.518195340 1.060405810 0.093036750 C30 C 0.576921140 1.166211230 0.112068990 C31 C 0.663079050 0.973386930 0.173037240 C32 C 0.321180510 0.766639460 0.156341570 C33 C 0.258159830 0.809821680 0.148431920 C34 C 0.180028480 0.723935470 0.066684230 C35 C 0.381030230 0.333202430 -0.038734490 C36 C 0.330336070 0.287078240 -0.086823630 C37 C 0.229136560 0.368275250 -0.093383820 H1 H 0.178342800 0.604074630 0.004019850 H2 H 0.433732710 0.679402730 0.165257170 H3 H 0.194486840 0.487134660 -0.048607660 H4 H 0.468787900 0.425632680 0.050993850 H5 H 0.676237390 0.694973510 0.205997190 H6 H 0.414277520 0.847979430 0.061761980 H7 H 0.671331740 0.421723860 0.229504010 H8 H 0.403632960 0.254742700 0.112786820 H9 H 0.720880580 0.947595400 0.204103900 H10 H 0.462324530 1.096667820 0.061926030 H11 H 0.442787730 0.008338200 0.155575710 H12 H 0.706938510 0.171202140 0.270923060 H13 H 0.668600650 -0.065705000 0.274435690 H14 H 0.691017300 1.182704910 0.166990310 H15 H 0.217276030 0.278352680 -0.145494870 H16 H 0.169227610 0.378453640 -0.116827580 H17 H 0.439813780 0.318529000 -0.018160180 H18 H 0.143502390 0.812649080 0.094962940 H19 H 0.123348910 0.710725850 0.032714700 H20 H 0.375500330 0.784260420 0.191464190 N1 N 0.648828620 1.109318680 0.153070660 N2 N 0.629010220 0.005521010 0.248063150 N3 N 0.188668770 0.782755420 0.101173720 N4 N 0.253895380 0.310337780 -0.111427290 O1 O 0.546216930 -0.182111680 0.224879980 O2 O 0.572693700 1.292772930 0.097963280 O3 O 0.257173620 0.864241760 0.176042410 O4 O 0.344325500 0.233022730 -0.108030790 #END data_SH1_00096 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.6823 _cell_length_b 27.1684 _cell_length_c 14.7624 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421935480 0.623984190 0.077309860 C2 C 0.407962560 0.599785470 -0.015519980 C3 C 0.388222580 0.548008550 -0.004862230 C4 C 0.373385190 0.519312040 -0.079395580 C5 C 0.377516440 0.540770210 -0.167596730 C6 C 0.397344710 0.592856440 -0.178848140 C7 C 0.412444000 0.621485750 -0.098175700 C8 C 0.408069310 0.580497990 0.142105870 C9 C 0.388281870 0.536198730 0.091657400 C10 C 0.373514750 0.492911580 0.136379890 C11 C 0.377748480 0.491760550 0.232990780 C12 C 0.397629830 0.536200830 0.284217910 C13 C 0.412670080 0.580854410 0.233895750 C14 C 0.515232690 0.648761890 0.087506900 C15 C 0.504212160 0.700321580 0.108833200 C16 C 0.579072630 0.729455750 0.120831850 C17 C 0.667970410 0.708665370 0.112190580 C18 C 0.679588320 0.656800950 0.090744300 C19 C 0.598550020 0.627693540 0.078750490 C20 C 0.356466250 0.666895600 0.095125090 C21 C 0.406993940 0.711425990 0.113494850 C22 C 0.361734880 0.754282110 0.131250580 C23 C 0.264486460 0.754758270 0.131515380 C24 C 0.213174940 0.710082440 0.113088210 C25 C 0.264077250 0.665899310 0.094793330 C26 C 0.119003050 0.710948580 0.113500040 C27 C 0.067170070 0.754556970 0.131550110 C28 C 0.215195270 0.797077590 0.149031510 C29 C 0.765988570 0.637034070 0.082534470 C30 C 0.847422070 0.665415310 0.094219760 C31 C 0.746077880 0.736425880 0.123638970 C32 C 0.401196810 0.613268560 -0.264574890 C33 C 0.386369530 0.585370260 -0.345635770 C34 C 0.363081040 0.513469370 -0.245348640 C35 C 0.401563630 0.534683060 0.377769500 C36 C 0.386794050 0.490599370 0.429018470 C37 C 0.363377410 0.448986510 0.281721980 H1 H 0.358434910 0.480330740 -0.073219440 H2 H 0.427313200 0.660391620 -0.105256710 H3 H 0.358528180 0.459129460 0.100070720 H4 H 0.427586960 0.614357540 0.270958980 H5 H 0.572637930 0.768287020 0.136887450 H6 H 0.605890460 0.588945180 0.062720130 H7 H 0.398091440 0.788225160 0.145254250 H8 H 0.226956080 0.632228320 0.080914800 H9 H 0.743798880 0.775323900 0.139728100 H10 H 0.775386570 0.598475680 0.066596540 H11 H 0.080160970 0.677902130 0.099868350 H12 H 0.247823730 0.831990000 0.163430690 H13 H 0.088179370 0.827626730 0.161715720 H14 H 0.885689470 0.736507690 0.123606940 H15 H 0.357165370 0.417478410 0.407735970 H16 H 0.348191010 0.414206510 0.249110770 H17 H 0.416310620 0.567549220 0.416542070 H18 H 0.356726870 0.514344730 -0.384048680 H19 H 0.347913970 0.474449150 -0.243300390 H20 H 0.415899800 0.651996250 -0.273699590 N1 N 0.828850370 0.715898430 0.115114350 N2 N 0.123729290 0.796459180 0.148826350 N3 N 0.367392760 0.534620180 -0.327466750 N4 N 0.367769860 0.448976160 0.372594560 O1 O -0.015478590 0.759690800 0.133715740 O2 O 0.926683480 0.652051280 0.088637610 O3 O 0.388026350 0.599318520 -0.424307740 O4 O 0.388536970 0.484881310 0.511092500 #END data_SH1_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 _cell_length_a 12.2786 _cell_length_b 20.0525 _cell_length_c 13.1491 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.656139630 0.484836770 0.014611050 C2 C 0.741578260 0.429383350 0.005229030 C3 C 0.728597210 0.381503770 0.086440630 C4 C 0.796662390 0.327768920 0.092523730 C5 C 0.880436870 0.319287430 0.018325860 C6 C 0.893988550 0.367271820 -0.063629260 C7 C 0.820169340 0.423010980 -0.066647250 C8 C 0.592994210 0.463509910 0.109847180 C9 C 0.637609820 0.402398020 0.150497970 C10 C 0.593252260 0.374478640 0.235724530 C11 C 0.502799090 0.406002070 0.284169630 C12 C 0.457463880 0.467517980 0.243688970 C13 C 0.507146780 0.494907620 0.153750210 C14 C 0.706025080 0.554720820 0.023357020 C15 C 0.666585980 0.596991600 -0.057647350 C16 C 0.700925790 0.661642940 -0.064214790 C17 C 0.775792820 0.687060240 0.009286440 C18 C 0.815830490 0.644809210 0.091029860 C19 C 0.777170000 0.577073670 0.094566410 C20 C 0.583973250 0.491723950 -0.080011260 C21 C 0.591852430 0.558415810 -0.120945690 C22 C 0.533856200 0.575404750 -0.205726470 C23 C 0.465647080 0.526957520 -0.253440940 C24 C 0.457307920 0.459737420 -0.212670970 C25 C 0.520049170 0.444359180 -0.123208020 C26 C 0.391019040 0.413194660 -0.259476010 C27 C 0.327989250 0.427569640 -0.348548920 C28 C 0.405185260 0.541415200 -0.339392590 C29 C 0.888316900 0.669922070 0.161824410 C30 C 0.927708220 0.737180410 0.159541080 C31 C 0.813226570 0.752076380 0.006314230 C32 C 0.975394310 0.358591980 -0.135088210 C33 C 1.049622830 0.303450790 -0.133329630 C34 C 0.951602740 0.265858040 0.020807100 C35 C 0.369845930 0.497638200 0.291188280 C36 C 0.319331010 0.471130010 0.380739810 C37 C 0.454721590 0.379948870 0.370582930 H1 H 0.788618720 0.291097510 0.152771750 H2 H 0.829049820 0.459297540 -0.127226100 H3 H 0.625251470 0.328605660 0.267769990 H4 H 0.474427890 0.540759610 0.122480920 H5 H 0.672530020 0.694414660 -0.124322170 H6 H 0.806155400 0.544831520 0.154986170 H7 H 0.538355110 0.625155430 -0.237971830 H8 H 0.514837040 0.394480210 -0.091726060 H9 H 0.787683390 0.787001930 -0.051877990 H10 H 0.918607470 0.638895260 0.222967130 H11 H 0.384232750 0.363025740 -0.229748510 H12 H 0.406491420 0.590188090 -0.374866750 H13 H 0.297707580 0.505878540 -0.445654330 H14 H 0.910646900 0.822347780 0.073705170 H15 H 0.334998690 0.391232360 0.477850770 H16 H 0.483210960 0.334339770 0.405889200 H17 H 0.335488320 0.543433060 0.261680090 H18 H 1.081436780 0.219842590 -0.047588310 H19 H 0.947417730 0.227751400 0.079113940 H20 H 0.986178260 0.394011650 -0.196393150 N1 N 0.883650450 0.774659320 0.076469900 N2 N 0.341701280 0.494855760 -0.382711090 N3 N 1.029672290 0.259130750 -0.049992600 N4 N 0.369696820 0.410661490 0.414570940 O1 O 0.267123130 0.390776390 -0.396048110 O2 O 0.991291090 0.764634010 0.217475160 O3 O 1.124046680 0.290724990 -0.191883960 O4 O 0.242213120 0.493197200 0.428858610 #END data_SH1_00098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2729 _cell_length_b 25.4249 _cell_length_c 15.5616 _cell_angle_alpha 90.0 _cell_angle_beta 32.4136 _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 0.846218260 0.571830930 0.444126250 C2 C 0.894751560 0.611670410 0.463422560 C3 C 0.887104010 0.589015910 0.556016290 C4 C 0.925708880 0.617933260 0.587623790 C5 C 0.973490120 0.670521290 0.528730750 C6 C 0.981471180 0.693583570 0.435448970 C7 C 0.939606750 0.661476870 0.405450930 C8 C 0.810040980 0.524013140 0.535587440 C9 C 0.835241600 0.535339290 0.600196320 C10 C 0.809772190 0.497935630 0.686384670 C11 C 0.758266880 0.447744450 0.712063470 C12 C 0.732655500 0.436063790 0.647401560 C13 C 0.761145730 0.476809380 0.557478840 C14 C 0.726154280 0.591791990 0.508932380 C15 C 0.761572040 0.591290010 0.383698080 C16 C 0.668844900 0.607626670 0.415728650 C17 C 0.537137200 0.625132920 0.573291640 C18 C 0.500767140 0.625743580 0.699942020 C19 C 0.602098790 0.608146970 0.660020140 C20 C 0.953954110 0.559858340 0.268535260 C21 C 0.901063600 0.571737760 0.236492810 C22 C 0.980689740 0.563918130 0.086637260 C23 C 1.116081980 0.543998690 -0.037671390 C24 C 1.170004560 0.531952490 -0.006308360 C25 C 1.082009010 0.540876660 0.153567200 C26 C 1.301277030 0.512683380 -0.127560680 C27 C 1.390346120 0.503552950 -0.287377190 C28 C 1.201114350 0.535344960 -0.191483780 C29 C 0.372927690 0.642769330 0.852131440 C30 C 0.270767270 0.660426410 0.894119900 C31 C 0.439350960 0.642077870 0.612406450 C32 C 1.027880470 0.744551250 0.378993170 C33 C 1.069972840 0.777101480 0.407631760 C34 C 1.013845840 0.701563050 0.557139130 C35 C 0.682777130 0.387326690 0.672957590 C36 C 0.653811020 0.346292690 0.762120600 C37 C 0.730680370 0.408444270 0.798343790 H1 H 0.920934180 0.601830210 0.656883160 H2 H 0.944871320 0.678019870 0.336091090 H3 H 0.827840530 0.505457670 0.736182500 H4 H 0.742661050 0.468806690 0.508354400 H5 H 0.692928030 0.607633400 0.323774340 H6 H 0.576792580 0.608333130 0.752942250 H7 H 0.943374460 0.572530840 0.059477500 H8 H 1.120487740 0.532110120 0.179172780 H9 H 0.457678270 0.642934140 0.525577810 H10 H 0.344827720 0.643375730 0.947254770 H11 H 1.342397660 0.503591960 -0.105486740 H12 H 1.169363820 0.543230600 -0.225462940 H13 H 1.389630750 0.510366990 -0.418431290 H14 H 0.245263010 0.670684010 0.789220330 H15 H 0.662350310 0.333033990 0.883992330 H16 H 0.746725260 0.413731340 0.850796410 H17 H 0.663362670 0.378230890 0.625354500 H18 H 1.087721200 0.773368520 0.521659330 H19 H 1.011270430 0.687575020 0.625452660 H20 H 1.034223230 0.762089400 0.309445360 N1 N 0.316260190 0.658335490 0.761637720 N2 N 1.328046720 0.516580620 -0.306102500 N3 N 1.058367090 0.750914150 0.500278490 N4 N 0.682288080 0.361587710 0.820621940 O1 O 1.507262230 0.486792940 -0.403231640 O2 O 0.155360150 0.676219910 1.023437850 O3 O 1.112390070 0.822287980 0.364127620 O4 O 0.609874180 0.302082860 0.792174380 #END data_SH1_00099 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2764 _cell_length_b 23.7536 _cell_length_c 51.9173 _cell_angle_alpha 90.0 _cell_angle_beta 161.6264 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122869910 0.374070030 0.737591710 C2 C -0.019012320 0.407466110 0.691869510 C3 C -0.130933620 0.465285760 0.681497090 C4 C -0.266666620 0.502570760 0.642127770 C5 C -0.297094330 0.484063020 0.611401730 C6 C -0.184970200 0.425933580 0.621617430 C7 C -0.043724340 0.388327140 0.663539950 C8 C 0.079998820 0.418991890 0.752215460 C9 C -0.070273010 0.472344430 0.718453620 C10 C -0.131036500 0.518350540 0.724749050 C11 C -0.045242280 0.513357620 0.764795920 C12 C 0.106069360 0.459794720 0.798922870 C13 C 0.164864560 0.412606460 0.790671300 C14 C -0.224575540 0.322978810 0.689656120 C15 C 0.077060590 0.272016670 0.736324530 C16 C -0.157481950 0.221342990 0.704820980 C17 C -0.700893170 0.219106450 0.625732010 C18 C -1.006962880 0.270225890 0.578410790 C19 C -0.741449560 0.322538820 0.614339110 C20 C 0.655117040 0.346843120 0.816626250 C21 C 0.615725440 0.286629250 0.814071590 C22 C 1.046743130 0.254008780 0.878629410 C23 C 1.534724360 0.279747620 0.948398400 C24 C 1.577337710 0.340324990 0.951404060 C25 C 1.111803950 0.372810390 0.881825800 C26 C 2.051804410 0.364826470 1.019265200 C27 C 2.519228460 0.333193780 1.089071620 C28 C 1.983289220 0.248777600 1.015420890 C29 C -1.532997690 0.267592170 0.501877610 C30 C -1.803967150 0.215932640 0.465117110 C31 C -0.958199530 0.168992690 0.590886180 C32 C -0.215640260 0.408444100 0.591618730 C33 C -0.355548230 0.445248400 0.549739730 C34 C -0.432555540 0.519977190 0.571078380 C35 C 0.188239830 0.455417730 0.837591960 C36 C 0.131619040 0.501900800 0.846392080 C37 C -0.101132470 0.558522450 0.772912970 H1 H -0.352626180 0.546221550 0.633545790 H2 H 0.041267550 0.344822620 0.671727660 H3 H -0.243642860 0.558896210 0.699907540 H4 H 0.277491430 0.372326180 0.815745990 H5 H 0.060368810 0.182458770 0.738635090 H6 H -0.963437290 0.361092420 0.579937130 H7 H 1.027494560 0.208693260 0.878222290 H8 H 1.136186520 0.418046950 0.882988880 H9 H -0.760774660 0.128917000 0.621788410 H10 H -1.764335570 0.305391110 0.466156950 H11 H 2.087754500 0.409874650 1.022120900 H12 H 1.987287560 0.203454280 1.018400630 H13 H 2.763731720 0.251090670 1.129052270 H14 H -1.655056900 0.131239250 0.491314900 H15 H -0.059774260 0.585919640 0.816551600 H16 H -0.212752830 0.599951890 0.749323160 H17 H 0.300953380 0.415746900 0.863201170 H18 H -0.557692980 0.528016000 0.513342280 H19 H -0.522380800 0.563941280 0.560761090 H20 H -0.132952180 0.365273360 0.598899470 N1 N -1.469756420 0.168133490 0.516368620 N2 N 2.437139800 0.274102060 1.080232890 N3 N -0.458162200 0.501418990 0.542802480 N4 N -0.017867320 0.552616760 0.810894950 O1 O 2.956550840 0.350122190 1.151918650 O2 O -2.263752990 0.208528340 0.398486680 O3 O -0.394904680 0.434606520 0.520844530 O4 O 0.193359960 0.503015960 0.879055250 #END data_SH1_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 15.5908 _cell_length_b 8.5273 _cell_length_c 26.414 _cell_angle_alpha 90.0 _cell_angle_beta 82.5832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.788936390 0.737670210 0.548883960 C2 C 0.721142440 0.865698830 0.544636860 C3 C 0.638417530 0.818684340 0.571365750 C4 C 0.568610750 0.915984210 0.572409720 C5 C 0.577940830 1.063947070 0.546985200 C6 C 0.661002140 1.112058050 0.520007900 C7 C 0.732526100 1.005310550 0.520051810 C8 C 0.736090040 0.612539060 0.580888830 C9 C 0.647571560 0.663670910 0.593566950 C10 C 0.589077010 0.569445480 0.622043020 C11 C 0.615941370 0.420605890 0.639133000 C12 C 0.704925720 0.368362770 0.626519810 C13 C 0.764019190 0.471977790 0.596422980 C14 C 0.831100980 0.676793420 0.496926500 C15 C 0.923758820 0.697863120 0.491979020 C16 C 0.974169240 0.651387530 0.448404750 C17 C 0.934783090 0.582068440 0.407930580 C18 C 0.841566720 0.560481430 0.412640900 C19 C 0.791349570 0.611427030 0.459314530 C20 C 0.867412900 0.795693500 0.573083810 C21 C 0.945993780 0.770675070 0.538612010 C22 C 1.023878980 0.814168940 0.552654870 C23 C 1.027068490 0.884298350 0.601464910 C24 C 0.948246480 0.909840740 0.636360930 C25 C 0.867851800 0.861926070 0.619752630 C26 C 0.952057300 0.977872850 0.683542040 C27 C 1.031442090 1.026322760 0.700733760 C28 C 1.104082490 0.930588810 0.617640760 C29 C 0.804076590 0.493211290 0.373215790 C30 C 0.852980600 0.441808180 0.326489600 C31 C 0.982659880 0.532875400 0.363006760 C32 C 0.669333490 1.255599320 0.495504980 C33 C 0.598906500 1.363372000 0.495040540 C34 C 0.509490620 1.167000850 0.546800910 C35 C 0.730270690 0.224003410 0.643266620 C36 C 0.672398650 0.119302670 0.673246560 C37 C 0.559492000 0.320536170 0.668047920 H1 H 0.505779320 0.883421370 0.592216360 H2 H 0.794963090 1.039221960 0.500130450 H3 H 0.522217810 0.605123350 0.632082190 H4 H 0.830640030 0.434976130 0.586645630 H5 H 1.043906670 0.665919940 0.443739700 H6 H 0.721736390 0.596276240 0.463505580 H7 H 1.083828650 0.796652360 0.527464130 H8 H 0.808411640 0.880044260 0.645274920 H9 H 1.052419770 0.544419960 0.356239930 H10 H 0.734759000 0.476604770 0.376336410 H11 H 0.893773890 0.997407880 0.709800250 H12 H 1.165856440 0.916014860 0.594126130 H13 H 1.161866160 1.029863020 0.675295730 H14 H 0.979461970 0.432343910 0.292784670 H15 H 0.544750390 0.108619480 0.704769720 H16 H 0.492078410 0.349943800 0.679194350 H17 H 0.796343990 0.184005690 0.634090000 H18 H 0.469632660 1.380202750 0.522625290 H19 H 0.445365200 1.140746280 0.565920440 H20 H 0.730866160 1.292537410 0.475318210 N1 N 0.943893140 0.468027370 0.325560250 N2 N 1.105167690 0.996296640 0.663762840 N3 N 0.520122340 1.305448800 0.522562520 N4 N 0.586539950 0.181179010 0.683611710 O1 O 1.042622830 1.087150810 0.741250970 O2 O 0.827128260 0.381345560 0.289347170 O3 O 0.598615530 1.492271640 0.474858500 O4 O 0.687356620 -0.009949730 0.690044700 #END data_SH1_00101 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4352 _cell_length_b 30.1387 _cell_length_c 14.5249 _cell_angle_alpha 90.0 _cell_angle_beta 88.9268 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188765690 0.364951500 0.574920410 C2 C 0.124485210 0.404770190 0.591721260 C3 C 0.178092110 0.443915850 0.612167900 C4 C 0.134332960 0.483311150 0.629464910 C5 C 0.035591330 0.485521190 0.627212190 C6 C -0.018819470 0.446259120 0.606679080 C7 C 0.030604690 0.405568740 0.588945990 C8 C 0.284793810 0.385539780 0.587959050 C9 C 0.276254640 0.432141250 0.609858180 C10 C 0.353780640 0.456988140 0.624297840 C11 C 0.442994920 0.436652200 0.617609580 C12 C 0.452125650 0.389766180 0.595595800 C13 C 0.368326370 0.365054420 0.581019900 C14 C 0.168649600 0.325906280 0.639993240 C15 C 0.147709690 0.286467940 0.587798930 C16 C 0.127600520 0.247659910 0.632455350 C17 C 0.127434840 0.246351020 0.730727630 C18 C 0.148450070 0.285912660 0.783716370 C19 C 0.169168980 0.325960020 0.733390080 C20 C 0.177112100 0.343593560 0.479997280 C21 C 0.152888190 0.297298770 0.489827810 C22 C 0.139173570 0.271872310 0.413433480 C23 C 0.148901440 0.291302310 0.324116760 C24 C 0.173269650 0.337873920 0.313687990 C25 C 0.186988200 0.363220530 0.396325110 C26 C 0.182505320 0.356364300 0.226867460 C27 C 0.169120590 0.331673610 0.143849720 C28 C 0.135809540 0.267135690 0.244476210 C29 C 0.148107400 0.284283810 0.878868010 C30 C 0.127651530 0.244744690 0.930149820 C31 C 0.107600320 0.207987750 0.779472990 C32 C -0.114415760 0.448760890 0.604681280 C33 C -0.164814590 0.488949950 0.622147770 C34 C -0.012291290 0.524503860 0.644186280 C35 C 0.538857300 0.370398930 0.589277290 C36 C 0.623019900 0.394449520 0.603553300 C37 C 0.523747340 0.460205640 0.631542550 H1 H 0.173004240 0.513189140 0.644996380 H2 H -0.008828360 0.375951880 0.573505460 H3 H 0.349243850 0.492050480 0.640836050 H4 H 0.373788020 0.330049140 0.564542890 H5 H 0.111635290 0.217578530 0.594852310 H6 H 0.184998570 0.355791600 0.771754650 H7 H 0.120929320 0.237024060 0.418953500 H8 H 0.205205230 0.398002070 0.389882230 H9 H 0.091190210 0.177003810 0.745614490 H10 H 0.163659600 0.313539340 0.918957110 H11 H 0.200619260 0.390994210 0.218342230 H12 H 0.117523930 0.232265030 0.245796210 H13 H 0.135674610 0.268325750 0.103377950 H14 H 0.093336340 0.179468260 0.907068720 H15 H 0.665539000 0.457724980 0.635130980 H16 H 0.523432470 0.495251600 0.648226280 H17 H 0.546420220 0.335528670 0.572931570 H18 H -0.139716670 0.554316340 0.654132680 H19 H 0.022642950 0.555321640 0.660038360 H20 H -0.155564700 0.419735960 0.589467670 N1 N 0.107951010 0.207713580 0.871928850 N2 N 0.145403040 0.286275200 0.161342870 N3 N -0.105217150 0.525620540 0.641614070 N4 N 0.606754960 0.440220180 0.624803190 O1 O 0.175350560 0.344366400 0.064080690 O2 O 0.125275090 0.239399190 1.013546140 O3 O -0.248489520 0.495080830 0.622270530 O4 O 0.702826770 0.380971840 0.599816330 #END data_SH1_00102 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6785 _cell_length_b 18.1639 _cell_length_c 14.3658 _cell_angle_alpha 90.0 _cell_angle_beta 118.431 _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 0.780774970 0.942960360 0.224773010 C2 C 0.837675870 1.017523980 0.266053930 C3 C 0.953097110 1.006967690 0.342806730 C4 C 1.019495390 1.066495600 0.389799230 C5 C 0.974184700 1.138966380 0.362634880 C6 C 0.858092110 1.150016740 0.285450280 C7 C 0.791663730 1.085497310 0.238212150 C8 C 0.876024790 0.888705500 0.286149150 C9 C 0.976581590 0.928088160 0.355106670 C10 C 1.071995800 0.890155930 0.417292580 C11 C 1.071650720 0.811592150 0.413665730 C12 C 0.970754610 0.771581720 0.344455120 C13 C 0.872449550 0.814114570 0.280544660 C14 C 0.679982250 0.930644380 0.242582230 C15 C 0.581566980 0.917110760 0.142907800 C16 C 0.481957520 0.904690960 0.140629070 C17 C 0.475815650 0.905167520 0.237106260 C18 C 0.574523750 0.918744620 0.337723970 C19 C 0.677431200 0.931528930 0.335838260 C20 C 0.729414660 0.934985950 0.104293910 C21 C 0.611835150 0.919771910 0.058228420 C22 C 0.549620560 0.910642390 -0.048680010 C23 C 0.601424630 0.916230590 -0.114346980 C24 C 0.719723930 0.931528960 -0.068543660 C25 C 0.781563200 0.940680690 0.044501020 C26 C 0.769069060 0.936838730 -0.132857450 C27 C 0.708898500 0.927906150 -0.245492520 C28 C 0.542484900 0.907502420 -0.222979670 C29 C 0.567664720 0.919081290 0.430703220 C30 C 0.466013180 0.906479940 0.434153400 C31 C 0.377225600 0.892918400 0.239449750 C32 C 0.815039590 1.220437550 0.259718350 C33 C 0.879842930 1.285299150 0.305889250 C34 C 1.037553770 1.201160560 0.407728680 C35 C 0.971326130 0.695491510 0.341539980 C36 C 1.068327740 0.652226070 0.404549730 C37 C 1.165796300 0.770420480 0.474863960 H1 H 1.106447870 1.060049800 0.447686980 H2 H 0.704911390 1.092676250 0.180482010 H3 H 1.148614950 0.918431390 0.469758030 H4 H 0.796429730 0.785215830 0.228456170 H5 H 0.406825750 0.894392390 0.066804590 H6 H 0.751903730 0.941758220 0.410118710 H7 H 0.461167100 0.899172550 -0.085231380 H8 H 0.869880630 0.952110850 0.080054530 H9 H 0.299703670 0.882349930 0.168274610 H10 H 0.640636070 0.929124910 0.506013460 H11 H 0.857055800 0.948208520 -0.099568200 H12 H 0.454091660 0.895991600 -0.263750920 H13 H 0.549551200 0.906598500 -0.362335570 H14 H 0.301304920 0.884659730 0.332349040 H15 H 1.232421000 0.666848160 0.514959870 H16 H 1.244528310 0.795653220 0.528622900 H17 H 0.896680490 0.665180400 0.290305990 H18 H 1.039771210 1.313921040 0.414115120 H19 H 1.124718750 1.198068410 0.465902090 H20 H 0.728745820 1.229270860 0.202369150 N1 N 0.373874990 0.893679920 0.331373380 N2 N 0.593367600 0.913062410 -0.282831510 N3 N 0.992743330 1.268675690 0.380690720 N4 N 1.163079690 0.696562880 0.469844520 O1 O 0.743350010 0.931366610 -0.309768360 O2 O 0.450063720 0.905495330 0.510911150 O3 O 0.851031330 1.349750150 0.289416740 O4 O 1.078630560 0.585310190 0.408549880 #END data_SH1_00103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 40.5156 _cell_length_b 9.9404 _cell_length_c 15.1235 _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 0.873896040 0.155661730 0.896093500 C2 C 0.901859360 0.246246450 0.862515370 C3 C 0.909425400 0.215159570 0.771418270 C4 C 0.933709320 0.284369090 0.728332190 C5 C 0.951501310 0.387275910 0.773801050 C6 C 0.944021640 0.419121930 0.865489220 C7 C 0.918215830 0.343299060 0.907889030 C8 C 0.866304460 0.069535690 0.814447400 C9 C 0.887652520 0.106960000 0.741982670 C10 C 0.885033840 0.042486210 0.662527380 C11 C 0.861132660 -0.061769560 0.651634680 C12 C 0.839562480 -0.099978090 0.724273690 C13 C 0.843311840 -0.028978540 0.806627190 C14 C 0.883502410 0.072334050 0.977469720 C15 C 0.861380960 0.100673410 1.050049720 C16 C 0.865527510 0.036963190 1.129303920 C17 C 0.891781840 -0.057509840 1.139866030 C18 C 0.914141650 -0.086546540 1.067107330 C19 C 0.908719210 -0.016742870 0.984981130 C20 C 0.843920080 0.234566940 0.929945280 C21 C 0.837144020 0.200017960 1.020950020 C22 C 0.811344440 0.259058560 1.064252580 C23 C 0.791195520 0.354826870 1.019106240 C24 C 0.797866110 0.390094830 0.927512180 C25 C 0.825331890 0.325041890 0.884867770 C26 C 0.778201760 0.482983360 0.884406470 C27 C 0.750768300 0.548764140 0.925745850 C28 C 0.764780200 0.417670290 1.059699740 C29 C 0.939487340 -0.178223420 1.078034730 C30 C 0.945272690 -0.248653940 1.159252810 C31 C 0.897118910 -0.124899160 1.218577100 C32 C 0.961404370 0.518963090 0.908914520 C33 C 0.987163790 0.595475780 0.867825050 C34 C 0.976315840 0.460461570 0.733445880 C35 C 0.816496150 -0.201077380 0.713020380 C36 C 0.812403330 -0.272859530 0.631574810 C37 C 0.857411640 -0.130357520 0.572704060 H1 H 0.939867230 0.262949400 0.659918390 H2 H 0.912297220 0.365670140 0.976251170 H3 H 0.900773250 0.068703650 0.607066790 H4 H 0.827439800 -0.056114980 0.861534170 H5 H 0.849251260 0.056477470 1.184846470 H6 H 0.925151650 -0.037110850 0.929991740 H7 H 0.805736420 0.234845350 1.132602770 H8 H 0.830675010 0.350086730 0.816566020 H9 H 0.881667830 -0.109456800 1.276179270 H10 H 0.956265070 -0.200565450 1.024300560 H11 H 0.782954270 0.509945030 0.816236650 H12 H 0.758035460 0.397459460 1.127754850 H13 H 0.726946170 0.552950290 1.045883430 H14 H 0.925742050 -0.262158520 1.284540960 H15 H 0.832164750 -0.277726890 0.506272720 H16 H 0.872426920 -0.108503430 0.515171760 H17 H 0.800322300 -0.230288700 0.766659790 H18 H 1.010788950 0.609814740 0.747744670 H19 H 0.983512080 0.443464390 0.665343460 H20 H 0.956031920 0.543460200 0.977155840 N1 N 0.922013480 -0.213264780 1.226646580 N2 N 0.746243490 0.507395870 1.015630920 N3 N 0.992650500 0.556709220 0.777822780 N4 N 0.834716370 -0.228005070 0.564320290 O1 O 0.731826650 0.631775700 0.894512870 O2 O 0.966693020 -0.331113300 1.176474890 O3 O 1.004059700 0.685293000 0.899347080 O4 O 0.793035050 -0.363226360 0.614071220 #END data_SH1_00104 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.4865 _cell_length_b 15.736 _cell_length_c 21.6022 _cell_angle_alpha 40.3319 _cell_angle_beta 113.1395 _cell_angle_gamma 117.5713 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.587817940 0.499979250 0.837786700 C2 C 0.429859860 0.550927290 0.763766170 C3 C 0.403335730 0.531178010 0.704730110 C4 C 0.268934190 0.569732800 0.633823070 C5 C 0.155261860 0.629487990 0.618510300 C6 C 0.181150410 0.649676100 0.677649440 C7 C 0.324620040 0.607314150 0.751392370 C8 C 0.648652440 0.449037270 0.814710950 C9 C 0.537301880 0.468779090 0.735929230 C10 C 0.568419870 0.430231980 0.703573680 C11 C 0.711246970 0.370492430 0.748010770 C12 C 0.823873030 0.350308730 0.827336220 C13 C 0.785554010 0.392662910 0.858719970 C14 C 0.734760280 0.610576310 0.831037750 C15 C 0.765473610 0.567719810 0.921375490 C16 C 0.891528010 0.651408570 0.931161230 C17 C 0.992373070 0.781065970 0.851767320 C18 C 0.962200790 0.824879670 0.760628030 C19 C 0.827873980 0.732962250 0.754024690 C20 C 0.537954840 0.389374930 0.941632790 C21 C 0.644958350 0.432272570 0.989095810 C22 C 0.622104890 0.348608680 1.082555590 C23 C 0.492169580 0.218933950 1.132824320 C24 C 0.383990190 0.175071260 1.085522230 C25 C 0.413256570 0.266961370 0.987016830 C26 C 0.258505650 0.049285670 1.134860250 C27 C 0.227473620 -0.043523350 1.232890830 C28 C 0.463408610 0.130211710 1.227443500 C29 C 1.060610250 0.950649440 0.684190230 C30 C 1.194814780 1.043495260 0.689395130 C31 C 1.121596500 0.869813200 0.857653360 C32 C 0.070317590 0.707655700 0.662211210 C33 C -0.073125130 0.750449370 0.589186330 C34 C 0.017229270 0.670394740 0.547797000 C35 C 0.961836400 0.292347400 0.869871180 C36 C 1.002004870 0.249571830 0.839631450 C37 C 0.748751730 0.329610670 0.718192900 H1 H 0.246216560 0.556002390 0.588498970 H2 H 0.345919010 0.621571860 0.796197470 H3 H 0.486720580 0.443954090 0.644522910 H4 H 0.868150980 0.378409580 0.917781840 H5 H 0.917152890 0.621617260 0.998246060 H6 H 0.803524410 0.763919250 0.686610990 H7 H 0.700775080 0.378435590 1.119832060 H8 H 0.333818730 0.235959970 0.950582570 H9 H 1.152863270 0.845509610 0.922737630 H10 H 1.039208080 0.984230300 0.616049340 H11 H 0.177294070 0.015661210 1.100321760 H12 H 0.537925480 0.154552770 1.268206130 H13 H 0.320051180 -0.055494810 1.342261940 H14 H 1.308854240 1.055536560 0.786760260 H15 H 0.910491400 0.244051760 0.739005780 H16 H 0.671753750 0.340818140 0.659656580 H17 H 1.046450860 0.276875250 0.928957800 H18 H -0.188419880 0.755999500 0.483024320 H19 H -0.011664950 0.659192470 0.500465900 H20 H 0.088432950 0.723129010 0.705824270 N1 N 1.214468130 0.991173050 0.781810310 N2 N 0.340239710 0.008839570 1.272964360 N3 N -0.087634560 0.726336310 0.534988470 N4 N 0.883960710 0.273680200 0.761322790 O1 O 0.121196270 -0.156305880 1.283377000 O2 O 1.289268450 1.156280910 0.627099690 O3 O -0.178762150 0.802429990 0.569099680 O4 O 1.119461720 0.197614490 0.871513820 #END data_SH1_00105 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.2353 _cell_length_b 14.7381 _cell_length_c 14.7091 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871244760 0.325512650 0.830614920 C2 C 0.894423380 0.232317630 0.843763850 C3 C 0.944244840 0.242620260 0.863658840 C4 C 0.971770240 0.167726330 0.877844910 C5 C 0.951031520 0.079501850 0.872881580 C6 C 0.900911870 0.068606560 0.852892530 C7 C 0.873457760 0.149651500 0.838500860 C8 C 0.913149240 0.390124170 0.845123090 C9 C 0.955710770 0.339250500 0.864497200 C10 C 0.997401970 0.383749020 0.879722110 C11 C 0.998614160 0.480548270 0.876375080 C12 C 0.955917810 0.532203220 0.856914030 C13 C 0.912906010 0.482103650 0.841363170 C14 C 0.847463240 0.336659180 0.737538880 C15 C 0.797868510 0.358113930 0.748637630 C16 C 0.769887300 0.370915280 0.673972250 C17 C 0.789929810 0.362982680 0.585200230 C18 C 0.839817950 0.341412000 0.573504690 C19 C 0.867770130 0.328559950 0.654336350 C20 C 0.829939140 0.342927910 0.896044740 C21 C 0.787137400 0.361949250 0.845696240 C22 C 0.745895540 0.379486710 0.890953170 C23 C 0.745386430 0.378877980 0.988021590 C24 C 0.788327630 0.359791540 1.039152190 C25 C 0.830848750 0.341759880 0.988260080 C26 C 0.787445040 0.359359220 1.133150400 C27 C 0.745476200 0.377135120 1.184970280 C28 C 0.704658730 0.396137120 1.037301920 C29 C 0.858874750 0.333892890 0.487227560 C30 C 0.831621180 0.346436750 0.405999980 C31 C 0.763271510 0.375257000 0.507291440 C32 C 0.881182180 -0.017146000 0.848232210 C33 C 0.907932610 -0.098574810 0.862347510 C34 C 0.977210790 0.001393080 0.886634650 C35 C 0.957479470 0.625934190 0.853839280 C36 C 0.999944030 0.676966630 0.869127310 C37 C 1.039816080 0.529067410 0.891240100 H1 H 1.009277320 0.173631370 0.892894950 H2 H 0.836022270 0.142839130 0.823523690 H3 H 1.029861270 0.347119980 0.894413290 H4 H 0.880715940 0.519486280 0.826748890 H5 H 0.732536900 0.387084410 0.680469280 H6 H 0.905041290 0.312424590 0.646935350 H7 H 0.713269020 0.393967610 0.854729200 H8 H 0.863213220 0.327398460 1.025247870 H9 H 0.725859080 0.391497380 0.509640720 H10 H 0.895964300 0.317869330 0.477773320 H11 H 0.819207920 0.345231870 1.171857000 H12 H 0.671097900 0.410984240 1.004800890 H13 H 0.675210390 0.407812510 1.164139680 H14 H 0.763266310 0.376482460 0.367940040 H15 H 1.070263970 0.655108750 0.898641920 H16 H 1.073239380 0.496136700 0.906166140 H17 H 0.925904000 0.665024970 0.839411250 H18 H 0.976218130 -0.137582770 0.891716770 H19 H 1.014750840 0.003161530 0.901863700 H20 H 0.843915850 -0.026007500 0.833402710 N1 N 0.783057910 0.367387060 0.424633840 N2 N 0.705205360 0.395105640 1.128596430 N3 N 0.956774380 -0.080738160 0.881546980 N4 N 1.039924690 0.620124870 0.887680490 O1 O 0.740495100 0.378579210 1.267474870 O2 O 0.844516100 0.341509270 0.326860430 O3 O 0.894428840 -0.177305340 0.859954260 O4 O 1.005533960 0.759166180 0.868142920 #END data_SH1_00106 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.7746 _cell_length_b 9.4911 _cell_length_c 26.9285 _cell_angle_alpha 82.7747 _cell_angle_beta 33.9308 _cell_angle_gamma 104.4188 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086547160 0.634764890 0.147833210 C2 C -0.040092420 0.461732200 0.184404830 C3 C -0.233530950 0.407335250 0.273650160 C4 C -0.370541380 0.255785120 0.318891600 C5 C -0.321415110 0.151872420 0.277514200 C6 C -0.127016330 0.205798110 0.187705390 C7 C 0.012014630 0.366530440 0.142895350 C8 C -0.055230730 0.673352930 0.225723760 C9 C -0.242796830 0.536924350 0.298946140 C10 C -0.391250720 0.545494000 0.375438220 C11 C -0.359848850 0.689730110 0.382482180 C12 C -0.171456900 0.827524880 0.309059720 C13 C -0.019870880 0.812355140 0.229939570 C14 C 0.162978030 0.607350610 0.159033380 C15 C 0.375892280 0.739397380 0.051247470 C16 C 0.474905990 0.739259980 0.042154610 C17 C 0.366878260 0.608179210 0.139580660 C18 C 0.152568310 0.474871290 0.248343850 C19 C 0.055282180 0.480751220 0.253436730 C20 C 0.278544750 0.796607690 0.022155160 C21 C 0.446658570 0.855281930 -0.032568920 C22 C 0.633114350 0.998326320 -0.145225840 C23 C 0.660595230 1.089110000 -0.208294670 C24 C 0.492095660 1.030817980 -0.153787220 C25 C 0.298757590 0.879454720 -0.034931280 C26 C 0.520352430 1.119668390 -0.215652490 C27 C 0.711590840 1.270518840 -0.333980250 C28 C 0.845915560 1.234571000 -0.322479540 C29 C 0.049368070 0.348522770 0.342174370 C30 C 0.143589430 0.340549390 0.338752730 C31 C 0.459451390 0.601831950 0.135247070 C32 C -0.080963970 0.104186440 0.148256130 C33 C -0.217353290 -0.056141490 0.191796770 C34 C -0.454300350 -0.002646270 0.320203770 C35 C -0.142584300 0.966652230 0.316566020 C36 C -0.291655130 0.983993880 0.394760490 C37 C -0.504861830 0.705047210 0.458306460 H1 H -0.516860180 0.212041820 0.385985320 H2 H 0.157712700 0.408812540 0.075878370 H3 H -0.533485140 0.444719880 0.431389280 H4 H 0.121578460 0.913884800 0.174507880 H5 H 0.634766930 0.836981870 -0.037830720 H6 H -0.104482240 0.382377230 0.333838670 H7 H 0.761824950 1.045039800 -0.188317810 H8 H 0.171360670 0.834108140 0.007140790 H9 H 0.618496220 0.695894050 0.057786790 H10 H -0.110157020 0.248724670 0.423520150 H11 H 0.395946630 1.077365270 -0.175900620 H12 H 0.979550830 1.287000890 -0.369847880 H13 H 1.003698190 1.423835300 -0.463330160 H14 H 0.423129170 0.473359830 0.224294970 H15 H -0.578297610 0.852329390 0.518894420 H16 H -0.649533430 0.608485240 0.516168060 H17 H -0.002929010 1.069897800 0.262312780 H18 H -0.502352670 -0.210803450 0.311440110 H19 H -0.602296430 -0.052670960 0.387146540 H20 H 0.063297140 0.143139350 0.081438690 N1 N 0.354104830 0.477025630 0.228245570 N2 N 0.867414090 1.317415290 -0.379715160 N3 N -0.404093930 -0.097802320 0.279675930 N4 N -0.471234680 0.842184560 0.463089330 O1 O 0.754203840 1.358829990 -0.396821450 O2 O 0.068335620 0.235880330 0.415510490 O3 O -0.193327050 -0.155897360 0.163784070 O4 O -0.283049350 1.100073740 0.408864270 #END data_SH1_00107 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.0963 _cell_length_b 13.2739 _cell_length_c 15.0926 _cell_angle_alpha 60.5034 _cell_angle_beta 97.9667 _cell_angle_gamma 119.5076 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240225070 0.749996640 0.240221430 C2 C 0.266161560 0.825396000 0.299455800 C3 C 0.174301140 0.781445430 0.358347500 C4 C 0.180026960 0.835995880 0.417058830 C5 C 0.277089440 0.936409650 0.419798280 C6 C 0.369871880 0.981138590 0.360730540 C7 C 0.359714240 0.920512930 0.300119600 C8 C 0.123753170 0.658309440 0.271575580 C9 C 0.087100720 0.679126550 0.341281110 C10 C -0.014912970 0.607253070 0.378908030 C11 C -0.084812100 0.511740130 0.348977490 C12 C -0.048478150 0.490251470 0.278848740 C13 C 0.059704280 0.568512180 0.241381550 C14 C 0.271584660 0.841702860 0.123739670 C15 C 0.341280420 0.820916000 0.087057960 C16 C 0.378914420 0.892819260 -0.014968730 C17 C 0.348981730 0.988310170 -0.084855430 C18 C 0.278858070 1.009762370 -0.048492300 C19 C 0.241400520 0.931491760 0.059706370 C20 C 0.299423120 0.674590000 0.266128390 C21 C 0.358330000 0.718590430 0.174248010 C22 C 0.417034540 0.664066870 0.179949730 C23 C 0.419768570 0.563653870 0.277009710 C24 C 0.360681100 0.518869110 0.369810010 C25 C 0.300057980 0.579443010 0.359675130 C26 C 0.363882780 0.421571250 0.463427760 C27 C 0.423757170 0.360150270 0.475029920 C28 C 0.477851100 0.505089740 0.287256600 C29 C 0.250353370 1.102483070 -0.116824280 C30 C 0.286829790 1.181302270 -0.224744720 C31 C 0.384681240 1.063793500 -0.188871390 C32 C 0.463487600 1.078458840 0.363917370 C33 C 0.475109620 1.139943470 0.423769110 C34 C 0.287355050 0.995032550 0.477860300 C35 C -0.116820520 0.397493870 0.250359640 C36 C -0.224727090 0.318695590 0.286837380 C37 C -0.188812360 0.436267310 0.384686170 H1 H 0.112168990 0.804720310 0.461994620 H2 H 0.428086610 0.952619370 0.255575680 H3 H -0.044386170 0.621005150 0.431365540 H4 H 0.088191900 0.553842900 0.189012650 H5 H 0.431367640 0.879093000 -0.044463710 H6 H 0.189045330 0.946145930 0.088218830 H7 H 0.461982490 0.695379870 0.112077920 H8 H 0.255484500 0.547279060 0.428058330 H9 H 0.437128790 1.054333140 -0.222597080 H10 H 0.198199080 1.119209440 -0.090554810 H11 H 0.320196520 0.387530790 0.532961660 H12 H 0.524190710 0.532387730 0.222227350 H13 H 0.521763650 0.368511150 0.386331400 H14 H 0.381765050 1.207775780 -0.328929720 H15 H -0.328872850 0.292278590 0.381773300 H16 H -0.222515310 0.445758030 0.437135250 H17 H -0.090574110 0.380732120 0.198207210 H18 H 0.386439420 1.131682450 0.521737920 H19 H 0.222340120 0.967779490 0.524182460 H20 H 0.533008620 1.112457430 0.320247840 N1 N 0.355232010 1.152913490 -0.252861310 N2 N 0.478995550 0.410855850 0.379536080 N3 N 0.379633530 1.089286400 0.478992250 N4 N -0.252812480 0.347111560 0.355251530 O1 O 0.432462030 0.273963580 0.553144540 O2 O 0.267121670 1.265514190 -0.291839900 O3 O 0.553227210 1.226153110 0.432460950 O4 O -0.291831540 0.234488470 0.267117560 #END data_SH1_00108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.518 _cell_length_b 14.7456 _cell_length_c 14.6826 _cell_angle_alpha 90.0 _cell_angle_beta 99.6522 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370837410 0.826470200 0.788623730 C2 C 0.394048250 0.733311590 0.809712080 C3 C 0.444079040 0.743557720 0.846008550 C4 C 0.471666510 0.668684110 0.869510150 C5 C 0.450784830 0.580536800 0.857984110 C6 C 0.400454240 0.569698690 0.821497100 C7 C 0.372942450 0.650719350 0.797794030 C8 C 0.412955170 0.890998400 0.816750700 C9 C 0.455655830 0.840114660 0.850324410 C10 C 0.497546050 0.884542950 0.879161180 C11 C 0.498827550 0.981279070 0.875908860 C12 C 0.455992040 1.032943720 0.842201260 C13 C 0.412772120 0.982919240 0.812620580 C14 C 0.347014800 0.837361520 0.687534720 C15 C 0.297214110 0.858957660 0.682258370 C16 C 0.269164130 0.871573110 0.598221960 C17 C 0.289339270 0.863306670 0.515929740 C18 C 0.339434900 0.841591990 0.520705300 C19 C 0.367452120 0.828946150 0.610908500 C20 C 0.329327330 0.844187670 0.840507070 C21 C 0.286382960 0.863134310 0.775928480 C22 C 0.244948730 0.880907640 0.807627120 C23 C 0.244380670 0.880618640 0.904685870 C24 C 0.287464620 0.861609160 0.970093940 C25 C 0.330186590 0.843320440 0.933173730 C26 C 0.286523400 0.861487300 1.063954060 C27 C 0.244355380 0.879522160 1.101986130 C28 C 0.203460280 0.898125780 0.940584510 C29 C 0.358618920 0.833749310 0.440586210 C30 C 0.331303350 0.846084180 0.350217370 C31 C 0.262619420 0.875381620 0.429081840 C32 C 0.380587350 0.484020680 0.810599090 C33 C 0.407392360 0.402617100 0.833794860 C34 C 0.477018560 0.502451700 0.880618810 C35 C 0.457622370 1.126613190 0.839346180 C36 C 0.500293440 1.177570470 0.868480580 C37 C 0.540229190 1.029725890 0.904211670 H1 H 0.509329940 0.674547780 0.896913550 H2 H 0.335350280 0.643948870 0.770490000 H3 H 0.530112920 0.847904850 0.904674780 H4 H 0.380476090 1.020310190 0.787270330 H5 H 0.231659700 0.887842640 0.592383680 H6 H 0.404877510 0.812707600 0.615815180 H7 H 0.212212200 0.895338690 0.760559470 H8 H 0.362659560 0.829011930 0.980919780 H9 H 0.225055160 0.891708900 0.419068500 H10 H 0.395863190 0.817616200 0.443376200 H11 H 0.318391350 0.847419790 1.113222920 H12 H 0.169783530 0.912937240 0.896937070 H13 H 0.173819160 0.910279880 1.057895670 H14 H 0.262695880 0.876149610 0.289500920 H15 H 0.570884650 1.155656090 0.921259600 H16 H 0.573766420 0.996782760 0.930266420 H17 H 0.425944570 1.165710580 0.814379530 H18 H 0.475929470 0.363565650 0.885811520 H19 H 0.514712360 0.504181410 0.908225110 H20 H 0.343163660 0.475202210 0.783504970 N1 N 0.282533850 0.867198440 0.352829380 N2 N 0.203955600 0.897392850 1.032208910 N3 N 0.456444480 0.420393420 0.869048900 N4 N 0.540398780 1.120725040 0.900400850 O1 O 0.239305890 0.881247640 1.182979120 O2 O 0.344296500 0.840869600 0.275210850 O3 O 0.393781350 0.323950400 0.827195460 O4 O 0.505960760 1.259711840 0.869080950 #END data_SH1_00109 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.6833 _cell_length_b 16.2469 _cell_length_c 23.3702 _cell_angle_alpha 35.9888 _cell_angle_beta 133.4562 _cell_angle_gamma 110.4355 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.818993250 0.644738590 0.654934720 C2 C 0.996212630 0.599271520 0.772867460 C3 C 0.970087100 0.721206790 0.736648920 C4 C 1.111398090 0.704532190 0.827479560 C5 C 1.284495920 0.566245920 0.957997530 C6 C 1.311802500 0.443024570 0.995166150 C7 C 1.158591150 0.466267310 0.895850410 C8 C 0.688897820 0.805647380 0.547515760 C9 C 0.781905500 0.847572480 0.598663400 C10 C 0.690705650 0.987025770 0.519007660 C11 C 0.503476360 1.090683610 0.385327320 C12 C 0.408975960 1.049273000 0.333164000 C13 C 0.511169320 0.901037380 0.421100770 C14 C 0.833313290 0.655479300 0.588714440 C15 C 0.785279260 0.546932470 0.604964800 C16 C 0.788918200 0.537323060 0.553274570 C17 C 0.840321750 0.634977910 0.483305810 C18 C 0.888829200 0.744512320 0.466551250 C19 C 0.882842360 0.750117790 0.522897050 C20 C 0.757587060 0.518517210 0.710681490 C21 C 0.738915770 0.463061300 0.679654190 C22 C 0.685274700 0.349816730 0.720252400 C23 C 0.647943240 0.286850210 0.793323050 C24 C 0.666436340 0.342094740 0.824913300 C25 C 0.723322450 0.461565280 0.779855700 C26 C 0.629965030 0.280310430 0.895751180 C27 C 0.573229620 0.161369960 0.941428910 C28 C 0.593267670 0.172069920 0.836892290 C29 C 0.938401250 0.838565580 0.398606810 C30 C 0.945171400 0.834633810 0.341862770 C31 C 0.846322770 0.630164600 0.428938880 C32 C 1.480001150 0.309574560 1.121830080 C33 C 1.634044040 0.284364100 1.221981600 C34 C 1.432192720 0.543221800 1.053836930 C35 C 0.227629760 1.150505760 0.203555300 C36 C 0.123702870 1.298494730 0.114575530 C37 C 0.404567520 1.233238680 0.300357190 H1 H 1.095307870 0.794398760 0.802758580 H2 H 1.176422930 0.375609370 0.921793430 H3 H 0.757443930 1.021261210 0.555032350 H4 H 0.442942160 0.868190570 0.383918220 H5 H 0.753459490 0.456757970 0.564119350 H6 H 0.918590860 0.831088910 0.511396440 H7 H 0.670223390 0.306169260 0.698221900 H8 H 0.737828370 0.504201680 0.802485970 H9 H 0.812368000 0.552127680 0.436662800 H10 H 0.974739560 0.920490570 0.385570630 H11 H 0.643310960 0.320606680 0.919786750 H12 H 0.575991780 0.124127870 0.817820790 H13 H 0.519127240 0.030868450 0.937008510 H14 H 0.899203670 0.719085650 0.324113270 H15 H 0.157179300 1.432644230 0.113513730 H16 H 0.464042490 1.273489600 0.330860030 H17 H 0.156023290 1.120809810 0.163753940 H18 H 1.700917890 0.396085310 1.245411800 H19 H 1.424092360 0.628847000 1.034792130 H20 H 1.501773070 0.217158770 1.150514800 N1 N 0.895169740 0.723398490 0.363603700 N2 N 0.559088850 0.114933240 0.905471040 N3 N 1.593479080 0.411968520 1.175835820 N4 N 0.228568980 1.328439530 0.175069730 O1 O 0.537509650 0.098530060 1.004281220 O2 O 0.986635710 0.911501700 0.280300860 O3 O 1.787891730 0.172127010 1.336238050 O4 O -0.035856210 1.396697080 -0.000961300 #END data_SH1_00110 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.8141 _cell_length_b 21.6335 _cell_length_c 15.1977 _cell_angle_alpha 99.3143 _cell_angle_beta 137.4422 _cell_angle_gamma 49.1046 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.609330850 0.261832880 0.560239110 C2 C 0.332209360 0.345180210 0.369573260 C3 C 0.123734520 0.444150870 0.319340950 C4 C -0.139587640 0.529504550 0.154004200 C5 C -0.207112860 0.520251610 0.031611130 C6 C 0.001634910 0.420892760 0.081237100 C7 C 0.275942210 0.333349800 0.256977470 C8 C 0.536829100 0.323777110 0.613506560 C9 C 0.249034600 0.431047180 0.468709580 C10 C 0.140534090 0.500210070 0.487927790 C11 C 0.312948950 0.465865790 0.651543390 C12 C 0.602794800 0.358019360 0.797857890 C13 C 0.707023470 0.288256030 0.770875760 C14 C 0.711251280 0.165261540 0.620316890 C15 C 0.987588690 0.071426970 0.721096860 C16 C 1.118322720 -0.023929410 0.787605840 C17 C 0.980450560 -0.030188790 0.756948740 C18 C 0.702324960 0.063920230 0.655646800 C19 C 0.573649840 0.162453820 0.588444890 C20 C 0.857016100 0.213118650 0.637526980 C21 C 1.076841900 0.100731780 0.731630340 C22 C 1.317856930 0.041581340 0.811151770 C23 C 1.350864600 0.091431310 0.800635720 C24 C 1.130518830 0.204507540 0.706155780 C25 C 0.880736350 0.263270210 0.624695030 C26 C 1.164603630 0.252002390 0.696753750 C27 C 1.411621550 0.194838470 0.776953640 C28 C 1.590264720 0.035429970 0.878584390 C29 C 0.570664750 0.056985500 0.626732830 C30 C 0.695357850 -0.040348960 0.692529980 C31 C 1.102933430 -0.124594100 0.821154770 C32 C -0.065955210 0.412777450 -0.038308170 C33 C -0.337757830 0.499010780 -0.213745510 C34 C -0.470204310 0.604042750 -0.137380590 C35 C 0.767976630 0.325569010 0.955758430 C36 C 0.667959880 0.393845610 0.985078490 C37 C 0.214072630 0.532487240 0.678292150 H1 H -0.299936890 0.604716750 0.113027550 H2 H 0.434299300 0.258634830 0.296306780 H3 H -0.074962020 0.581194040 0.381202960 H4 H 0.922675070 0.207539690 0.878521020 H5 H 1.325848060 -0.095571360 0.863718410 H6 H 0.366263720 0.233465820 0.512588880 H7 H 1.486094320 -0.042958390 0.882627130 H8 H 0.714201030 0.347679310 0.553688840 H9 H 1.309525640 -0.198537670 0.897904210 H10 H 0.363667370 0.126550970 0.551521440 H11 H 1.001889920 0.336108080 0.626759820 H12 H 1.764786690 -0.049032990 0.951526200 H13 H 1.791701210 0.042746830 0.924038780 H14 H 1.059656520 -0.197649190 0.837821060 H15 H 0.306793240 0.547387130 0.852034860 H16 H 0.000971360 0.614048390 0.576570410 H17 H 0.983964080 0.245473600 1.065482950 H18 H -0.721164490 0.654880830 -0.373300410 H19 H -0.638307980 0.680898410 -0.185464690 H20 H 0.087861860 0.339190520 -0.002707360 N1 N 0.968379890 -0.128164860 0.790302690 N2 N 1.615641820 0.084380040 0.866559930 N3 N -0.527909990 0.593091660 -0.249781580 N4 N 0.380972730 0.498054320 0.833606130 O1 O 1.464675760 0.228075360 0.777354000 O2 O 0.599777310 -0.055915180 0.675409180 O3 O -0.420855270 0.501084800 -0.329778310 O4 O 0.793552990 0.374099490 1.117808610 #END data_SH1_00111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6024 _cell_length_b 27.6883 _cell_length_c 17.1096 _cell_angle_alpha 90.0 _cell_angle_beta 43.6551 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605480870 0.387663440 0.102121760 C2 C 0.683185210 0.409505560 -0.006109030 C3 C 0.689191910 0.461557250 -0.003048830 C4 C 0.754101580 0.488361740 -0.091534230 C5 C 0.815733640 0.464659660 -0.186727390 C6 C 0.810105120 0.412283890 -0.190402450 C7 C 0.740533340 0.385703380 -0.095051620 C8 C 0.567758040 0.432799010 0.167304150 C9 C 0.618524950 0.475820560 0.103134230 C10 C 0.596128210 0.520247430 0.145842530 C11 C 0.522475130 0.523853490 0.253957660 C12 C 0.471071410 0.480710600 0.319025360 C13 C 0.497360550 0.434774070 0.270279760 C14 C 0.416904070 0.356256270 0.168006690 C15 C 0.453935160 0.307904960 0.181302050 C16 C 0.305135760 0.273862940 0.237736310 C17 C 0.113425570 0.286360240 0.283341150 C18 C 0.075057340 0.334953400 0.270295300 C19 C 0.236801550 0.369481560 0.210133050 C20 C 0.754115970 0.352089180 0.079254720 C21 C 0.660424180 0.305352710 0.126952570 C22 C 0.766758290 0.268155510 0.116231430 C23 C 0.970433530 0.275760880 0.057750070 C24 C 1.065725100 0.322701340 0.009525490 C25 C 0.947211000 0.360699150 0.023152370 C26 C 1.263074590 0.329678740 -0.046962260 C27 C 1.383386150 0.292307010 -0.061381420 C28 C 1.085075280 0.239410180 0.044366540 C29 C -0.111152520 0.346679950 0.314796490 C30 C -0.273915260 0.312812650 0.374907500 C31 C -0.042555340 0.253362230 0.341224670 C32 C 0.870107720 0.389690000 -0.282994960 C33 C 0.939766700 0.415529160 -0.378652850 C34 C 0.882700530 0.489985600 -0.278574350 C35 C 0.399877960 0.484606360 0.423642760 C36 C 0.372717460 0.529996270 0.473526950 C37 C 0.496866820 0.567869010 0.301248870 H1 H 0.760036540 0.527502860 -0.091301290 H2 H 0.735327950 0.346615340 -0.096316640 H3 H 0.633190610 0.553110300 0.099330390 H4 H 0.459791060 0.402209160 0.317591170 H5 H 0.329124100 0.237293280 0.248869670 H6 H 0.210945440 0.405896710 0.199569030 H7 H 0.699858880 0.232709730 0.151286990 H8 H 1.015776400 0.395948700 -0.012245990 H9 H -0.027252850 0.216384590 0.354900400 H10 H -0.141273910 0.382743490 0.305563880 H11 H 1.335419510 0.364473820 -0.083170940 H12 H 1.026246780 0.203346950 0.077539460 H13 H 1.359224270 0.220747320 -0.020478860 H14 H -0.334768910 0.241713420 0.425512170 H15 H 0.408996780 0.602581140 0.437120360 H16 H 0.531347370 0.601822850 0.258718100 H17 H 0.361181510 0.452722180 0.472759040 H18 H 0.988594980 0.485583420 -0.433906990 H19 H 0.891809560 0.529060870 -0.282976800 H20 H 0.866510340 0.350727990 -0.286580210 N1 N -0.221376150 0.266116090 0.383240070 N2 N 1.276359960 0.247581740 -0.011064470 N3 N 0.939747240 0.466745000 -0.366996930 N4 N 0.427314600 0.570189250 0.403120830 O1 O 1.557774610 0.294251500 -0.109269950 O2 O -0.443432530 0.319012310 0.417551810 O3 O 0.996154240 0.399579570 -0.464450820 O4 O 0.311442230 0.537800260 0.564560890 #END data_SH1_00112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.3478 _cell_length_b 19.4585 _cell_length_c 21.4119 _cell_angle_alpha 90.0 _cell_angle_beta 37.1015 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.893322090 0.235191080 0.203451250 C2 C 0.761734730 0.278755890 0.260620770 C3 C 0.639755260 0.261564100 0.369437700 C4 C 0.510815520 0.294467920 0.434935870 C5 C 0.497482650 0.345784140 0.395238260 C6 C 0.619787170 0.363360270 0.285807180 C7 C 0.753240160 0.327207810 0.220059080 C8 C 0.833454420 0.191290100 0.291238890 C9 C 0.683673870 0.208009200 0.388187680 C10 C 0.609001380 0.174744760 0.476851760 C11 C 0.679773090 0.123523450 0.473053340 C12 C 0.830501630 0.106424600 0.375755610 C13 C 0.904336800 0.142943130 0.284558610 C14 C 0.953107120 0.192428350 0.114939460 C15 C 1.102903160 0.209342080 0.018264930 C16 C 1.177504170 0.177049080 -0.070948110 C17 C 1.106652150 0.126635200 -0.067988820 C18 C 0.955909760 0.109343580 0.029029790 C19 C 0.882143090 0.144835990 0.120825650 C20 C 1.024987560 0.278308360 0.147003410 C21 C 1.146916890 0.261931250 0.037897940 C22 C 1.275902080 0.294617710 -0.027060420 C23 C 1.289320960 0.344909530 0.013482540 C24 C 1.167071730 0.361658390 0.123208200 C25 C 1.033577560 0.325763860 0.188368070 C26 C 1.181222860 0.410453440 0.161672680 C27 C 1.313171750 0.446707060 0.098040130 C28 C 1.417244590 0.379570280 -0.048699660 C29 C 0.888318610 0.060438220 0.031041680 C30 C 0.959939670 0.024587760 -0.059494630 C31 C 1.176911690 0.092357330 -0.155886790 C32 C 0.605711150 0.413132220 0.248157970 C33 C 0.473798300 0.449650410 0.312383000 C34 C 0.369594410 0.380691490 0.457987220 C35 C 0.898020140 0.056739380 0.372933640 C36 C 0.826323330 0.019857830 0.462864370 C37 C 0.609446410 0.088258490 0.560373190 H1 H 0.417571860 0.282498970 0.516979670 H2 H 0.845605300 0.339641230 0.138236470 H3 H 0.496429250 0.186354800 0.550645110 H4 H 1.016782450 0.130871450 0.211305460 H5 H 1.290085780 0.188827070 -0.144552190 H6 H 0.769681440 0.132612820 0.193880800 H7 H 1.369109340 0.283248040 -0.109305070 H8 H 0.941257560 0.337581270 0.270403380 H9 H 1.289177430 0.102000750 -0.231395050 H10 H 0.776160730 0.047186840 0.102845030 H11 H 1.090904340 0.423301300 0.243214610 H12 H 1.513698290 0.370339650 -0.131259770 H13 H 1.520898400 0.451790420 -0.054587080 H14 H 1.159875040 0.020308240 -0.215597270 H15 H 0.626355160 0.014740450 0.618878600 H16 H 0.497185060 0.097689000 0.636033590 H17 H 1.010169010 0.043625510 0.300918840 H18 H 0.266034290 0.454039530 0.465072090 H19 H 0.273105640 0.370892110 0.540380280 H20 H 0.696070000 0.426602570 0.166842900 N1 N 1.107578260 0.045160030 -0.150832030 N2 N 1.426785790 0.426646270 -0.008470390 N3 N 0.360126650 0.428727110 0.418544790 N4 N 0.678710250 0.040323970 0.554536470 O1 O 1.338179080 0.490485790 0.123198760 O2 O 0.911646550 -0.019226850 -0.067025830 O3 O 0.448860020 0.494260840 0.287952850 O4 O 0.874534750 -0.024715880 0.469662400 #END data_SH1_00113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.2776 _cell_length_b 8.6088 _cell_length_c 84.3848 _cell_angle_alpha 90.0 _cell_angle_beta 163.4289 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250868490 0.718629510 0.935666920 C2 C 0.152651150 0.845692180 0.901328670 C3 C 0.079442050 0.797367510 0.885874680 C4 C -0.013774280 0.893650690 0.855006280 C5 C -0.038270880 1.041854290 0.838176440 C6 C 0.035031910 1.091281200 0.853577570 C7 C 0.132169050 0.985570440 0.886128360 C8 C 0.225921510 0.592599990 0.938167870 C9 C 0.124313890 0.642395230 0.908435600 C10 C 0.086543860 0.547203840 0.905444490 C11 C 0.147981950 0.398683380 0.931820360 C12 C 0.250316740 0.347783370 0.961818210 C13 C 0.286530490 0.452380110 0.963738130 C14 C 0.229343880 0.661767980 0.910010110 C15 C 0.348959070 0.682965360 0.948715180 C16 C 0.351562660 0.639813780 0.934183870 C17 C 0.235655070 0.573830050 0.880667400 C18 C 0.114910810 0.552135950 0.841496550 C19 C 0.117308750 0.599510090 0.858815700 C20 C 0.395559120 0.774501450 0.993161790 C21 C 0.450737150 0.752001290 0.999631150 C22 C 0.579095620 0.794153650 1.048010000 C23 C 0.658060110 0.860388390 1.091980220 C24 C 0.603199310 0.883379470 1.085768160 C25 C 0.467476070 0.837017990 1.033991060 C26 C 0.680527600 0.947644570 1.128608920 C27 C 0.815756400 0.994497620 1.180425190 C28 C 0.788482590 0.905169680 1.141811630 C29 C 0.003208540 0.488112350 0.789773370 C30 C -0.001071950 0.440288520 0.771798980 C31 C 0.232718630 0.528076080 0.863784980 C32 C 0.010526430 1.235045310 0.837057290 C33 C -0.085736710 1.341799090 0.804656530 C34 C -0.131441610 1.143916590 0.806906540 C35 C 0.309191450 0.203722210 0.987219150 C36 C 0.274464520 0.098058050 0.985757540 C37 C 0.113629020 0.297675570 0.930122660 H1 H -0.070101120 0.860094820 0.842858730 H2 H 0.187793130 1.020469330 0.898001690 H3 H 0.010475310 0.581870160 0.883371240 H4 H 0.362658080 0.416385570 0.985919950 H5 H 0.440150600 0.654517150 0.962495160 H6 H 0.028167180 0.584225560 0.830149540 H7 H 0.622884210 0.778470070 1.053909970 H8 H 0.424893230 0.853275540 1.028616080 H9 H 0.318125510 0.539959020 0.890276980 H10 H -0.087163310 0.471456720 0.760312460 H11 H 0.640657220 0.965256840 1.124411690 H12 H 0.837336470 0.892289910 1.150017600 H13 H 0.955895600 0.999687630 1.218824500 H14 H 0.121022260 0.433144350 0.801171130 H15 H 0.147291920 0.085393720 0.953854890 H16 H 0.038426000 0.326059480 0.908714820 H17 H 0.385454040 0.164721050 1.009650000 H18 H -0.220871560 1.356641260 0.768750990 H19 H -0.190528830 1.116653000 0.793601330 H20 H 0.064535160 1.272958970 0.848299490 N1 N 0.122287750 0.466320700 0.813191630 N2 N 0.860451570 0.967202610 1.182465260 N3 N -0.152438210 1.282619480 0.791651310 N4 N 0.173086050 0.158646130 0.955317350 O1 O 0.893017020 1.052067930 1.220886110 O2 O -0.093312480 0.382856840 0.727465420 O3 O -0.115629000 1.470778340 0.787797800 O4 O 0.319316690 -0.031046690 1.006479010 #END data_SH1_00114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.8504 _cell_length_b 12.5492 _cell_length_c 15.9548 _cell_angle_alpha 89.9959 _cell_angle_beta 51.8628 _cell_angle_gamma 89.996 _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 0.999984170 0.750006990 0.250016870 C2 C 1.186294140 0.715105170 0.161606160 C3 C 1.291009460 0.728618190 0.195856270 C4 C 1.462020570 0.702217910 0.128961850 C5 C 1.536294610 0.661328860 0.025316590 C6 C 1.431697710 0.647507600 -0.009702260 C7 C 1.252218930 0.676496230 0.063779730 C8 C 1.009501540 0.784891950 0.338398740 C9 C 1.182751390 0.771344200 0.304114730 C10 C 1.220000270 0.797730650 0.370981100 C11 C 1.086976040 0.838637730 0.474628530 C12 C 0.912306700 0.852490020 0.509681100 C13 C 0.879764780 0.823516750 0.436228850 C14 C 0.936972240 0.838400720 0.215126140 C15 C 0.784510870 0.804118240 0.228623380 C16 C 0.706809390 0.870991990 0.202209370 C17 C 0.777067710 0.974645950 0.161326300 C18 C 0.930476580 1.009699520 0.147532810 C19 C 1.007470250 0.936239500 0.176533770 C20 C 0.867188190 0.661607880 0.284916460 C21 C 0.741783020 0.695860330 0.271354780 C22 C 0.611288210 0.628972280 0.297734820 C23 C 0.599751300 0.525332030 0.338647870 C24 C 0.725498480 0.490310370 0.352516020 C25 C 0.860457060 0.563786120 0.323552930 C26 C 0.713154880 0.389767170 0.392191280 C27 C 0.579796990 0.315550180 0.421437730 C28 C 0.470440300 0.454382840 0.366606250 C29 C 0.997461650 1.110251710 0.107881510 C30 C 0.922651560 1.184446850 0.078580960 C31 C 0.703707910 1.045581660 0.133334430 C32 C 1.504915650 0.607854180 -0.110248050 C33 C 1.683250710 0.578579680 -0.184469670 C34 C 1.708601140 0.633342020 -0.045635420 C35 C 0.784425970 0.892163350 0.610227920 C36 C 0.814349210 0.921430790 0.684416680 C37 C 1.117408910 0.866624820 0.545547420 H1 H 1.543452750 0.711613920 0.152774700 H2 H 1.172231140 0.666723890 0.039037400 H3 H 1.349081750 0.788308530 0.347145590 H4 H 0.750269470 0.833308320 0.460991410 H5 H 0.592186790 0.847154860 0.211586450 H6 H 1.121955840 0.961000610 0.166781570 H7 H 0.515473930 0.652785890 0.288303420 H8 H 0.955376110 0.539044730 0.333365330 H9 H 0.589310220 1.026138510 0.140987750 H10 H 1.111582680 1.137123730 0.097314730 H11 H 0.806079410 0.362917500 0.402820000 H12 H 0.371403630 0.473804200 0.358898330 H13 H 0.367594880 0.305909940 0.425152300 H14 H 0.717979690 1.194046280 0.074765020 H15 H 1.013261150 0.925216250 0.693992610 H16 H 1.243604580 0.858946690 0.526095830 H17 H 0.654001970 0.902782320 0.637098170 H18 H 1.901377480 0.574778770 -0.194105970 H19 H 1.795920580 0.641004030 -0.026211580 H20 H 1.428210210 0.597254560 -0.137094550 N1 N 0.772550800 1.142607150 0.095072340 N2 N 0.462737320 0.357366720 0.404888640 N3 N 1.775042980 0.595075730 -0.142653230 N4 N 0.989806130 0.904905390 0.642568820 O1 O 0.556134280 0.225394440 0.457006050 O2 O 0.970136700 1.274595410 0.043001630 O3 O 1.761501040 0.543016120 -0.274625070 O4 O 0.712298080 0.957009460 0.774562130 #END data_SH1_00115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.1335 _cell_length_b 9.7437 _cell_length_c 29.5747 _cell_angle_alpha 90.0 _cell_angle_beta 55.4028 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.840334570 0.152339770 0.927521440 C2 C 0.836137120 0.028897690 0.896526290 C3 C 0.766428410 0.060402870 0.876365260 C4 C 0.751128660 -0.035768260 0.847453980 C5 C 0.804315720 -0.167185640 0.837339780 C6 C 0.874598080 -0.199625820 0.857502160 C7 C 0.888038450 -0.094756690 0.887732780 C8 C 0.765581000 0.257684720 0.922906950 C9 C 0.723230710 0.200499730 0.892515770 C10 C 0.654562010 0.277427970 0.883557940 C11 C 0.625051520 0.414267390 0.904362720 C12 C 0.667356500 0.472507030 0.934987490 C13 C 0.739399150 0.387229690 0.943310140 C14 C 0.796877880 0.119311100 0.987048240 C15 C 0.885092580 0.148396120 0.996135280 C16 C 0.864334750 0.126157350 1.046634210 C17 C 0.755225670 0.074168040 1.090219890 C18 C 0.666024570 0.044666470 1.081378120 C19 C 0.692204900 0.069849360 1.027428990 C20 C 0.962764070 0.203439370 0.903594820 C21 C 0.986672110 0.199906060 0.945033340 C22 C 1.091425920 0.241307180 0.932392300 C23 C 1.176826170 0.287916360 0.878128960 C24 C 1.153378300 0.291759470 0.836209330 C25 C 1.041684140 0.247072500 0.851617470 C26 C 1.236697460 0.337063970 0.783780150 C27 C 1.348327510 0.381918040 0.767679830 C28 C 1.284277270 0.330963390 0.863069440 C29 C 0.560649120 -0.005649150 1.123870630 C30 C 0.533019400 -0.031367650 1.177824500 C31 C 0.729541080 0.049774280 1.142132820 C32 C 0.925712530 -0.327220300 0.847484510 C33 C 0.913321150 -0.432872690 0.817488790 C34 C 0.791735010 -0.268352460 0.808332250 C35 C 0.638268840 0.605145210 0.954953620 C36 C 0.566688100 0.691549380 0.947084700 C37 C 0.555879130 0.496694920 0.896512560 H1 H 0.699182330 -0.014659570 0.831868400 H2 H 0.940156990 -0.117115990 0.903081710 H3 H 0.621640300 0.236874600 0.860857830 H4 H 0.771740580 0.428935530 0.966056870 H5 H 0.929149170 0.147165870 1.054520540 H6 H 0.626730300 0.048435090 1.020072250 H7 H 1.111528590 0.239643170 0.962771350 H8 H 1.022659060 0.249244350 0.820893490 H9 H 0.790836770 0.068843970 1.152365440 H10 H 0.493668880 -0.027935150 1.117724130 H11 H 1.220126210 0.340327290 0.752275730 H12 H 1.309106080 0.331514410 0.891648100 H13 H 1.441460780 0.405618850 0.801042360 H14 H 0.608098160 -0.016739530 1.220266780 H15 H 0.478775760 0.684711650 0.910605930 H16 H 0.520590840 0.461676990 0.874200400 H17 H 0.669297950 0.649469730 0.977798380 H18 H 0.833077620 -0.464573260 0.778141550 H19 H 0.740937430 -0.253061820 0.791818640 H20 H 0.978192520 -0.352411160 0.862306740 N1 N 0.626165310 0.000833580 1.182370270 N2 N 1.362977050 0.374289240 0.811714630 N3 N 0.842756700 -0.391081950 0.799429120 N4 N 0.529509250 0.625070350 0.916542600 O1 O 1.428121530 0.423694170 0.722959080 O2 O 0.443629040 -0.075354370 1.218212580 O3 O 0.954079750 -0.548443860 0.806211840 O4 O 0.535518550 0.809304460 0.962698500 #END data_SH1_00116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.8679 _cell_length_b 24.8312 _cell_length_c 19.3119 _cell_angle_alpha 90.0 _cell_angle_beta 132.2429 _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 0.524407380 0.376088550 0.281543590 C2 C 0.439255440 0.348593120 0.188890810 C3 C 0.427019570 0.291154820 0.195713010 C4 C 0.354925180 0.258785750 0.120676450 C5 C 0.291985170 0.282033660 0.035758260 C6 C 0.303856360 0.339811330 0.028374510 C7 C 0.380891060 0.372146060 0.109418240 C8 C 0.559487910 0.328219200 0.341994610 C9 C 0.500630480 0.278679480 0.289461360 C10 C 0.519480800 0.230897410 0.330255310 C11 C 0.597466160 0.230261480 0.424838420 C12 C 0.657014630 0.279963090 0.478144870 C13 C 0.634187320 0.329226170 0.431963370 C14 C 0.698016300 0.408186860 0.324128450 C15 C 0.675904880 0.463847940 0.336663930 C16 C 0.814927110 0.499699390 0.373807340 C17 C 0.981658440 0.481837680 0.400072500 C18 C 1.004899690 0.425876540 0.387666410 C19 C 0.854325730 0.389719060 0.348231620 C20 C 0.400832250 0.419358880 0.271135250 C21 C 0.493926220 0.470689480 0.304211200 C22 C 0.408099330 0.514995990 0.301254400 C23 C 0.226375760 0.510238950 0.265362180 C24 C 0.131823040 0.458707110 0.231950920 C25 C 0.228243220 0.413258920 0.236584610 C26 C -0.044172190 0.454542480 0.197313130 C27 C -0.142320020 0.499313030 0.192141690 C28 C 0.133015890 0.553740860 0.260718130 C29 C 1.166938910 0.408996110 0.413342040 C30 C 1.318266930 0.444382660 0.452681540 C31 C 1.126802660 0.516366520 0.437995860 C32 C 0.242522490 0.361914350 -0.054188520 C33 C 0.165476400 0.330389230 -0.135559940 C34 C 0.217862770 0.251194020 -0.042329940 C35 C 0.732352640 0.278899040 0.569701670 C36 C 0.756167670 0.230275270 0.616832170 C37 C 0.619780430 0.183076060 0.469596530 H1 H 0.344214540 0.215529960 0.124002520 H2 H 0.390822070 0.415311660 0.105197390 H3 H 0.476349350 0.193133240 0.292312090 H4 H 0.677823960 0.366685610 0.470627050 H5 H 0.801756140 0.541720730 0.383935130 H6 H 0.869180600 0.347837260 0.338458210 H7 H 0.475027600 0.554005390 0.325666440 H8 H 0.159887010 0.374504940 0.211988520 H9 H 1.121401030 0.558686210 0.449694000 H10 H 1.185643810 0.367433330 0.404407240 H11 H -0.115771450 0.416376540 0.172268380 H12 H 0.192943900 0.593605670 0.284053210 H13 H -0.105240570 0.580182470 0.223452030 H14 H 1.387688590 0.524031090 0.489800580 H15 H 0.709403520 0.148918070 0.590869200 H16 H 0.579270270 0.144228730 0.435211130 H17 H 0.777113620 0.315662210 0.609994350 H18 H 0.105641450 0.251245330 -0.178162710 H19 H 0.203781860 0.207867450 -0.043051790 H20 H 0.250726980 0.404868600 -0.060423360 N1 N 1.282083700 0.498459350 0.462078930 N2 N -0.037880510 0.548103180 0.226603540 N3 N 0.159749110 0.274141290 -0.121307040 N4 N 0.693548960 0.183668440 0.558633290 O1 O -0.296911770 0.500430280 0.163148120 O2 O 1.466760630 0.434101220 0.477751290 O3 O 0.107247390 0.345359250 -0.211665550 O4 O 0.820507610 0.224470070 0.696852330 #END data_SH1_00117 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.5923 _cell_length_b 14.7545 _cell_length_c 14.6508 _cell_angle_alpha 90.0 _cell_angle_beta 69.4237 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250487230 0.921271890 0.662660510 C2 C 0.201411450 0.911391990 0.586213860 C3 C 0.098924080 0.889717770 0.632870310 C4 C 0.041157610 0.877904120 0.577924850 C5 C 0.082631480 0.887085690 0.474424570 C6 C 0.185722950 0.908894290 0.426957470 C7 C 0.243425710 0.920672950 0.488117520 C8 C 0.165083570 0.902923200 0.757942660 C9 C 0.076677590 0.884537950 0.738026000 C10 C -0.008575130 0.866327880 0.813006360 C11 C -0.009696200 0.865604210 0.910852960 C12 C 0.078999100 0.884045590 0.931453750 C13 C 0.166897180 0.902831930 0.849898480 C14 C 0.337126930 0.856585150 0.646039010 C15 C 0.425061430 0.907178120 0.635407910 C16 C 0.511251050 0.862568030 0.619922640 C17 C 0.513810110 0.765931170 0.614350210 C18 C 0.425595440 0.714558970 0.624988390 C19 C 0.336673200 0.764766500 0.641179260 C20 C 0.298329700 1.014199600 0.660423310 C21 C 0.401305480 1.003691210 0.644212320 C22 C 0.458146180 1.078330600 0.639601670 C23 C 0.415227670 1.166492560 0.650864320 C24 C 0.311636990 1.177593950 0.667202810 C25 C 0.254945590 1.096814850 0.671473910 C26 C 0.270806150 1.263285620 0.678003320 C27 C 0.326043170 1.344451430 0.673966040 C28 C 0.469286350 1.244347740 0.646828630 C29 C 0.428874200 0.620983730 0.619477970 C30 C 0.516666070 0.569846680 0.603400670 C31 C 0.598986230 0.717307920 0.598822990 C32 C 0.225157900 0.917623150 0.326667920 C33 C 0.168901460 0.906146710 0.264609560 C34 C 0.027597810 0.875852810 0.415275550 C35 C 0.077110820 0.883183590 1.026482810 C36 C -0.009645420 0.864630670 1.108573060 C37 C -0.093883420 0.847597770 0.989503770 H1 H -0.036023810 0.861590020 0.611194870 H2 H 0.320443290 0.936964740 0.453991810 H3 H -0.075967400 0.852303620 0.799990390 H4 H 0.233746840 0.916735020 0.863865310 H5 H 0.578317020 0.898987300 0.611693230 H6 H 0.270164360 0.727594600 0.649275130 H7 H 0.535667540 1.072268570 0.627497190 H8 H 0.177570130 1.103782050 0.683617130 H9 H 0.668043090 0.750028830 0.590101080 H10 H 0.363633720 0.582104850 0.627304750 H11 H 0.193781360 1.272298120 0.690190700 H12 H 0.546876100 1.242414920 0.634928060 H13 H 0.467151030 1.383086110 0.654583850 H14 H 0.661979510 0.591345700 0.582509140 H15 H -0.154812880 0.834103510 1.137963670 H16 H -0.163203870 0.833136830 0.980894000 H17 H 0.142717050 0.896819310 1.042609370 H18 H 0.027679700 0.876541530 0.275337800 H19 H -0.049710980 0.859534080 0.444426230 H20 H 0.301799050 0.933843240 0.290612680 N1 N 0.599261660 0.626407810 0.593909780 N2 N 0.426998850 1.326426450 0.657654640 N3 N 0.068538160 0.884885380 0.318098560 N4 N -0.092816900 0.847373820 1.080795180 O1 O 0.298088650 1.423105180 0.682429580 O2 O 0.528267580 0.487762070 0.597219900 O3 O 0.195606800 0.912163030 0.175895710 O4 O -0.019992000 0.862033360 1.194988070 #END data_SH1_00118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1765 _cell_length_b 13.1789 _cell_length_c 25.0325 _cell_angle_alpha 90.0 _cell_angle_beta 128.0079 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.560834800 0.971272880 0.727055820 C2 C 0.401617480 0.977295560 0.683843650 C3 C 0.337630190 0.895975530 0.634727160 C4 C 0.195820780 0.887120400 0.590843200 C5 C 0.111574630 0.958550040 0.593840930 C6 C 0.175242740 1.040591390 0.643142490 C7 C 0.325065310 1.046576170 0.688234760 C8 C 0.580924100 0.877838040 0.697368650 C9 C 0.447425430 0.835070290 0.643011800 C10 C 0.441275650 0.750962020 0.609366340 C11 C 0.567264500 0.705768470 0.628235430 C12 C 0.702005430 0.748394900 0.682893010 C13 C 0.702814480 0.837051300 0.716729520 C14 C 0.626769290 1.067847830 0.723782010 C15 C 0.726862330 1.109419920 0.790919810 C16 C 0.798075210 1.195912050 0.799626480 C17 C 0.772993760 1.244759960 0.742113790 C18 C 0.672413740 1.203352600 0.674388780 C19 C 0.600123980 1.112091590 0.667939580 C20 C 0.634003980 0.962116890 0.803232790 C21 C 0.731288870 1.044679360 0.839570140 C22 C 0.807969970 1.051183570 0.908388820 C23 C 0.791344890 0.976086140 0.944028990 C24 C 0.693633310 0.892772170 0.907796530 C25 C 0.615362000 0.889355770 0.835320850 C26 C 0.678320270 0.820450270 0.942802680 C27 C 0.755275260 0.822588520 1.014907990 C28 C 0.866207870 0.978945470 1.013638980 C29 C 0.648916100 1.251252020 0.619031760 C30 C 0.719828990 1.342117890 0.624447090 C31 C 0.842099700 1.332429500 0.747971570 C32 C 0.092692280 1.109368950 0.645612150 C33 C -0.056540600 1.104643200 0.601162290 C34 C -0.032383110 0.953215860 0.550669480 C35 C 0.823395220 0.704030290 0.700767850 C36 C 0.824671340 0.615801080 0.667687200 C37 C 0.567188360 0.620614650 0.595928540 H1 H 0.145204030 0.826729560 0.553481810 H2 H 0.374370630 1.107256890 0.725336740 H3 H 0.342329350 0.717373040 0.568362860 H4 H 0.802337510 0.869890740 0.757611560 H5 H 0.873789410 1.228672820 0.849516690 H6 H 0.524726520 1.080119230 0.617822520 H7 H 0.881734920 1.112439760 0.936864660 H8 H 0.542013500 0.827764140 0.807456680 H9 H 0.918708400 1.368479790 0.796447480 H10 H 0.574286560 1.221055630 0.568409150 H11 H 0.605880890 0.758134930 0.916321170 H12 H 0.941208240 1.038251420 1.044644530 H13 H 0.903700340 0.909978600 1.096843890 H14 H 0.867523960 1.440969510 0.697750700 H15 H 0.686273430 0.517323200 0.590794230 H16 H 0.471628250 0.583894890 0.554697780 H17 H 0.924216930 0.735156070 0.741373840 H18 H -0.214426570 1.016971480 0.522799520 H19 H -0.088516110 0.894624660 0.512415040 H20 H 0.139027560 1.170708430 0.682113300 N1 N 0.816437100 1.376772060 0.692989920 N2 N 0.848442710 0.907283110 1.045850710 N3 N -0.109049640 1.021457240 0.554620360 N4 N 0.687309270 0.579682980 0.614743180 O1 O 0.750489980 0.763371040 1.050987860 O2 O 0.707686360 1.390708530 0.579502010 O3 O -0.139513020 1.160685220 0.598688900 O4 O 0.924554950 0.570402640 0.679018070 #END data_SH1_00119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.1626 _cell_length_b 32.6956 _cell_length_c 8.5474 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633152780 0.130715740 0.500780020 C2 C 0.652649400 0.101651760 0.373203130 C3 C 0.646477810 0.059629780 0.421974100 C4 C 0.661467160 0.028589890 0.325343900 C5 C 0.683204580 0.037934120 0.176336380 C6 C 0.689532360 0.080155650 0.126456550 C7 C 0.673128570 0.111730200 0.232560050 C8 C 0.615192370 0.100803570 0.627597100 C9 C 0.623538530 0.059110240 0.577743430 C10 C 0.610183390 0.027428960 0.673572570 C11 C 0.587991600 0.035780210 0.822815090 C12 C 0.579477920 0.077665930 0.873778270 C13 C 0.594218010 0.109944820 0.768492840 C14 C 0.673932120 0.160848690 0.558487210 C15 C 0.656743930 0.202456450 0.536714520 C16 C 0.687366270 0.234304140 0.580463860 C17 C 0.736303060 0.226210790 0.647640780 C18 C 0.753855960 0.184412420 0.669919710 C19 C 0.720157160 0.151950830 0.621877220 C20 C 0.590836690 0.159559110 0.443788780 C21 C 0.605862460 0.201666910 0.466475330 C22 C 0.573617840 0.232540190 0.423434000 C23 C 0.525135000 0.222936960 0.356088380 C24 C 0.509751780 0.180628220 0.332903260 C25 C 0.545101430 0.149236330 0.380229610 C26 C 0.462713840 0.171663470 0.267558810 C27 C 0.427033730 0.202482530 0.219735250 C28 C 0.491011720 0.252948840 0.310376770 C29 C 0.801316370 0.176911330 0.735099210 C30 C 0.835378660 0.208810860 0.783602180 C31 C 0.768847400 0.257255410 0.694041570 C32 C 0.710633150 0.088869590 -0.018085660 C33 C 0.727180930 0.057865900 -0.125240180 C34 C 0.699037070 0.007745750 0.073893530 C35 C 0.557955750 0.085416660 1.018541420 C36 C 0.543046040 0.053701190 1.124897110 C37 C 0.573756560 0.004911880 0.924486620 H1 H 0.657244090 -0.003225130 0.359222150 H2 H 0.677549450 0.143394520 0.197332560 H3 H 0.616052390 -0.004157770 0.638877640 H4 H 0.588157760 0.141372520 0.804523560 H5 H 0.675350280 0.265831630 0.565348400 H6 H 0.732606980 0.120584400 0.637583360 H7 H 0.583997770 0.264414770 0.439235110 H8 H 0.534276330 0.117509780 0.363843550 H9 H 0.758881190 0.289266280 0.681793310 H10 H 0.814742710 0.145915330 0.752198330 H11 H 0.450894080 0.140276560 0.249792910 H12 H 0.499319070 0.285242990 0.323323130 H13 H 0.420902730 0.265211230 0.214146520 H14 H 0.838268460 0.271679330 0.790561630 H15 H 0.542650230 -0.009143130 1.137923350 H16 H 0.578712980 -0.027147060 0.896108650 H17 H 0.551456660 0.116479130 1.057595860 H18 H 0.730854770 -0.004887030 -0.139861920 H19 H 0.695755110 -0.024499490 0.101449240 H20 H 0.715510150 0.120189150 -0.056341730 N1 N 0.814676620 0.248750620 0.756918190 N2 N 0.445657150 0.243031530 0.247308230 N3 N 0.719363130 0.017421100 -0.065566080 N4 N 0.552955530 0.013657700 1.064187520 O1 O 0.384759560 0.198239940 0.161179480 O2 O 0.877840510 0.205881270 0.842052480 O3 O 0.746197090 0.061884470 -0.254899610 O4 O 0.523852060 0.056854780 1.254648910 #END data_SH1_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 16.5348 _cell_length_b 14.8176 _cell_length_c 14.6727 _cell_angle_alpha 90.0 _cell_angle_beta 122.685 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243353730 0.077903170 0.821196980 C2 C 0.291573520 0.088042460 0.943974790 C3 C 0.392259720 0.109243410 0.994370100 C4 C 0.449019610 0.121176260 1.103903630 C5 C 0.408287750 0.112570960 1.168012770 C6 C 0.307006330 0.091248480 1.117854250 C7 C 0.250304210 0.079338360 1.002172680 C8 C 0.327253950 0.095575030 0.806870600 C9 C 0.414106870 0.113861860 0.910416120 C10 C 0.497858030 0.131504000 0.916218310 C11 C 0.498950810 0.131752780 0.819571700 C12 C 0.411814040 0.113405360 0.715069510 C13 C 0.325469030 0.095206060 0.713332260 C14 C 0.196029220 -0.014534450 0.778370710 C15 C 0.094982400 -0.003824490 0.697023380 C16 C 0.038900880 -0.078031170 0.647996300 C17 C 0.080703700 -0.165939430 0.677597320 C18 C 0.182354320 -0.177239180 0.759398870 C19 C 0.238306170 -0.096918430 0.808627030 C20 C 0.158550270 0.142539510 0.755589210 C21 C 0.072031760 0.092357200 0.683076150 C22 C -0.012410070 0.136989210 0.616817070 C23 C -0.014560210 0.233241480 0.619727540 C24 C 0.072233070 0.284200270 0.692498580 C25 C 0.159342540 0.233988430 0.760635650 C26 C 0.069358370 0.377405420 0.694686880 C27 C -0.016637820 0.428540270 0.627504230 C28 C -0.098001710 0.281865510 0.554492440 C29 C 0.222122650 -0.262679080 0.787464390 C30 C 0.167597050 -0.343388560 0.739380980 C31 C 0.027351060 -0.243353710 0.630605970 C32 C 0.268281980 0.083056290 1.180689420 C33 C 0.323565450 0.094662830 1.295900680 C34 C 0.462368590 0.123927220 1.279161060 C35 C 0.413657120 0.113819580 0.621960250 C36 C 0.498881530 0.131780360 0.622083500 C37 C 0.581655270 0.149174380 0.820700620 H1 H 0.524845190 0.137141160 1.143719160 H2 H 0.174636150 0.063414110 0.963364560 H3 H 0.564065420 0.145446050 0.992987540 H4 H 0.259795980 0.081373770 0.636127760 H5 H -0.037177300 -0.071811520 0.586665360 H6 H 0.314233590 -0.104035260 0.869800870 H7 H -0.078385370 0.100873840 0.561625800 H8 H 0.224775630 0.270860080 0.815412040 H9 H -0.048805850 -0.241247110 0.569003580 H10 H 0.297703840 -0.271832480 0.848243920 H11 H 0.133547750 0.415977430 0.748550500 H12 H -0.165920780 0.249436040 0.497912460 H13 H -0.159380930 0.407463860 0.510871770 H14 H 0.028939510 -0.381536720 0.625181850 H15 H 0.641505670 0.161794690 0.730111730 H16 H 0.649761760 0.163505800 0.894897630 H17 H 0.349203880 0.100247990 0.543774820 H18 H 0.462313250 0.123860890 1.418829980 H19 H 0.538319040 0.139919010 1.323210220 H20 H 0.192985120 0.067207220 1.144165020 N1 N 0.068562500 -0.325200150 0.660017210 N2 N -0.097937050 0.372398060 0.558934200 N3 N 0.422163000 0.115428160 1.337462370 N4 N 0.580595140 0.148978030 0.728527180 O1 O -0.027720560 0.510323500 0.622493290 O2 O 0.194745070 -0.421788320 0.757587050 O3 O 0.297342620 0.089112510 1.359220540 O4 O 0.509039390 0.133934180 0.545582670 #END data_SH1_00121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 18.6302 _cell_length_b 9.3064 _cell_length_c 24.4112 _cell_angle_alpha 90.0 _cell_angle_beta 40.245 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144052220 0.500085350 0.180175240 C2 C 0.058423820 0.381666910 0.241316390 C3 C -0.018898100 0.427560510 0.328114470 C4 C -0.102447460 0.337964220 0.393140250 C5 C -0.112780920 0.199124850 0.374788990 C6 C -0.035268830 0.152201510 0.287584670 C7 C 0.051270600 0.250622100 0.221385010 C8 C 0.107370390 0.618485640 0.241327270 C9 C 0.011068730 0.572576000 0.328121380 C10 C -0.035456160 0.662156440 0.393154510 C11 C 0.011584300 0.800992250 0.374812550 C12 C 0.108506110 0.847931300 0.287611910 C13 C 0.154389910 0.749528410 0.221404820 C14 C 0.264357620 0.451080860 0.119020720 C15 C 0.328214000 0.470021480 0.032227820 C16 C 0.437998440 0.432920520 -0.032805740 C17 C 0.489016910 0.375512960 -0.014465160 C18 C 0.425269840 0.356155960 0.072734470 C19 C 0.309903920 0.396890490 0.138942140 C20 C 0.146042170 0.549081520 0.119036250 C21 C 0.255764480 0.530025780 0.032237140 C22 C 0.276033630 0.567059600 -0.032787180 C23 C 0.188327780 0.624513380 -0.014432420 C24 C 0.077685690 0.643999360 0.072771780 C25 C 0.060650570 0.603337620 0.138970340 C26 C -0.006670740 0.699715670 0.089849400 C27 C 0.008691430 0.740776040 0.024827630 C28 C 0.204153610 0.663765180 -0.077731260 C29 C 0.475487770 0.300477460 0.089800170 C30 C 0.590168750 0.259323010 0.024769180 C31 C 0.599793610 0.336195210 -0.077772740 C32 C -0.046012300 0.017513920 0.270509860 C33 C -0.131576040 -0.081897770 0.335533160 C34 C -0.195718170 0.104092670 0.438089310 C35 C 0.153405500 0.982614150 0.270545720 C36 C 0.108903540 1.082003350 0.335577270 C37 C -0.032091870 0.896000830 0.438119900 H1 H -0.161594800 0.369873260 0.458876380 H2 H 0.109832620 0.217468280 0.155970440 H3 H -0.107802340 0.630239340 0.458888300 H4 H 0.226674540 0.782687300 0.155991660 H5 H 0.487783900 0.446078830 -0.098539140 H6 H 0.261056570 0.383205940 0.204355620 H7 H 0.357707540 0.553806660 -0.098523810 H8 H -0.021322880 0.617124690 0.204385850 H9 H 0.653455860 0.346932240 -0.144442570 H10 H 0.428789770 0.285647910 0.154477040 H11 H -0.089319320 0.714649780 0.154529140 H12 H 0.283824320 0.652932800 -0.144403810 H13 H 0.132463360 0.745975490 -0.105390310 H14 H 0.726816950 0.253944390 -0.105450190 H15 H -0.018666090 1.094852160 0.465796640 H16 H -0.104150980 0.869955970 0.504789630 H17 H 0.225534170 1.018596600 0.205869060 H18 H -0.264468100 -0.094784240 0.465752970 H19 H -0.257017450 0.130122690 0.504760940 H20 H 0.011233490 -0.018458460 0.205831040 N1 N 0.645623270 0.282467960 -0.058678750 N2 N 0.120128960 0.717525960 -0.058625400 N3 N -0.203459760 -0.025869320 0.418985980 N4 N 0.013859120 1.025961000 0.419025150 O1 O -0.059078330 0.790724060 0.032269640 O2 O 0.643060610 0.209362770 0.032199460 O3 O -0.149083950 -0.202665290 0.328091860 O4 O 0.141294040 1.202754660 0.328146710 #END data_SH1_00122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.2167 _cell_length_b 21.8093 _cell_length_c 21.9889 _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 0.478936590 0.805534530 0.135615090 C2 C 0.468578270 0.766949320 0.077635730 C3 C 0.551311660 0.779635340 0.036571200 C4 C 0.556841620 0.750061150 -0.018088170 C5 C 0.480547430 0.706681090 -0.034297230 C6 C 0.397056980 0.693676170 0.006803090 C7 C 0.394711560 0.726049750 0.063839740 C8 C 0.576411190 0.841605740 0.123270980 C9 C 0.617345090 0.825346860 0.064516740 C10 C 0.704464180 0.852250170 0.044387300 C11 C 0.754611690 0.896390110 0.081692610 C12 C 0.713856580 0.912982470 0.140878850 C13 C 0.621880970 0.883328930 0.159981300 C14 C 0.387065720 0.846714440 0.147755300 C15 C 0.343934250 0.832994100 0.206578200 C16 C 0.261045690 0.864528280 0.226548310 C17 C 0.217498060 0.910983930 0.189015140 C18 C 0.260503800 0.925045990 0.129760100 C19 C 0.347818560 0.890509890 0.110826320 C20 C 0.483682570 0.766852520 0.193795320 C21 C 0.403093760 0.784090290 0.234769260 C22 C 0.393297170 0.755198860 0.289571850 C23 C 0.463007570 0.708007050 0.306013220 C24 C 0.544307320 0.690414120 0.265007600 C25 C 0.551353300 0.722261080 0.207819410 C26 C 0.611404570 0.644644210 0.281371880 C27 C 0.605595480 0.612436420 0.338073590 C28 C 0.456641750 0.677240580 0.360873730 C29 C 0.217747990 0.970128090 0.093770160 C30 C 0.130863200 1.004970230 0.111832970 C31 C 0.133637960 0.944323130 0.206942850 C32 C 0.323559370 0.651585390 -0.009341400 C33 C 0.324613950 0.618926760 -0.065893450 C34 C 0.482369290 0.675436780 -0.089014060 C35 C 0.763024590 0.955781750 0.176651490 C36 C 0.854610930 0.985772160 0.158414630 C37 C 0.842972520 0.925040500 0.063601540 H1 H 0.618202210 0.758771650 -0.049737320 H2 H 0.333015690 0.716935120 0.095065330 H3 H 0.736765040 0.840834500 0.000439700 H4 H 0.590373020 0.895131400 0.203983400 H5 H 0.227213420 0.855096720 0.270542620 H6 H 0.380910570 0.900363190 0.066772070 H7 H 0.333426030 0.767292770 0.321157130 H8 H 0.611513150 0.709757740 0.176665030 H9 H 0.096745190 0.936897840 0.250334470 H10 H 0.249175070 0.980953930 0.049595470 H11 H 0.672180850 0.631200160 0.251184720 H12 H 0.398496430 0.687367350 0.394137940 H13 H 0.518019540 0.610723300 0.415429550 H14 H 0.032819090 1.011961780 0.184198550 H15 H 0.953229550 0.987158000 0.086011840 H16 H 0.878610400 0.915464190 0.020245700 H17 H 0.733328090 0.968456750 0.220774870 H18 H 0.411516070 0.612198200 -0.143256050 H19 H 0.541719960 0.682273970 -0.122334000 H20 H 0.261103520 0.641568950 0.020917480 N1 N 0.094252270 0.987770060 0.170704340 N2 N 0.523256400 0.633022400 0.375152940 N3 N 0.409579540 0.634874310 -0.103080630 N4 N 0.888545390 0.966391890 0.099630600 O1 O 0.660146840 0.571554310 0.357270600 O2 O 0.086902240 1.045542280 0.084082150 O3 O 0.264320230 0.581020610 -0.084893020 O4 O 0.904297530 1.023988190 0.185960140 #END data_SH1_00123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.0537 _cell_length_b 33.6732 _cell_length_c 24.0744 _cell_angle_alpha 90.0 _cell_angle_beta 109.5608 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414381050 0.633138480 0.548741450 C2 C 0.276140490 0.606544700 0.514746530 C3 C 0.321123820 0.565219620 0.522996830 C4 C 0.215079040 0.536329640 0.496437070 C5 C 0.060020140 0.547222120 0.460586780 C6 C 0.013903100 0.588754200 0.452084050 C7 C 0.129974960 0.618045390 0.481029710 C8 C 0.543094210 0.602587240 0.577280190 C9 C 0.484585100 0.562796120 0.561291380 C10 C 0.580504240 0.530912250 0.582048500 C11 C 0.738426260 0.537165970 0.619529080 C12 C 0.798128460 0.577129870 0.635807490 C13 C 0.692367530 0.609709610 0.612769410 C14 C 0.460254520 0.663074520 0.509340220 C15 C 0.450988790 0.703105040 0.529528020 C16 C 0.487128510 0.734523140 0.500546990 C17 C 0.533977420 0.727546330 0.450346720 C18 C 0.543579760 0.687337420 0.429777160 C19 C 0.504269510 0.655269680 0.461838690 C20 C 0.377991640 0.660348000 0.593596010 C21 C 0.400610790 0.701435660 0.581119490 C22 C 0.374499640 0.730792280 0.615882240 C23 C 0.324853510 0.720621280 0.664457940 C24 C 0.301848250 0.679332430 0.677284330 C25 C 0.330953740 0.649528010 0.639337890 C26 C 0.253724720 0.669806240 0.724433800 C27 C 0.224172510 0.699049590 0.762676750 C28 C 0.296690440 0.749109760 0.701067670 C29 C 0.589092630 0.680908440 0.381115370 C30 C 0.628642990 0.712437870 0.348646700 C31 C 0.571902800 0.758219750 0.419364960 C32 C -0.136563420 0.598981020 0.417269680 C33 C -0.253655360 0.570256100 0.388113010 C34 C -0.052003920 0.519229250 0.432664260 C35 C 0.951260670 0.582856710 0.672137380 C36 C 1.058227990 0.550809840 0.695487340 C37 C 0.840599300 0.505997950 0.641796230 H1 H 0.245937490 0.505079820 0.501932910 H2 H 0.097679440 0.649165670 0.475193540 H3 H 0.539405720 0.500728700 0.570693290 H4 H 0.734844260 0.639722640 0.624437230 H5 H 0.481094380 0.764873470 0.514820080 H6 H 0.510746460 0.625083310 0.447134610 H7 H 0.390639960 0.761876980 0.607446910 H8 H 0.314423540 0.618578720 0.648236620 H9 H 0.567998160 0.789074980 0.431590750 H10 H 0.596630380 0.651098290 0.365446870 H11 H 0.236252260 0.639168720 0.734362590 H12 H 0.310847640 0.780564500 0.694762430 H13 H 0.229675550 0.759752310 0.773029080 H14 H 0.643172370 0.773435600 0.349860020 H15 H 1.062599380 0.489746360 0.693072230 H16 H 0.806060270 0.475279110 0.631946030 H17 H 0.996858700 0.612478430 0.684519250 H18 H -0.278296610 0.509621920 0.378902990 H19 H -0.027846700 0.487640380 0.436566390 H20 H -0.172090200 0.629804560 0.410655480 N1 N 0.615614080 0.750788820 0.372292200 N2 N 0.250050240 0.738690060 0.746445590 N3 N -0.196991050 0.530325030 0.399189740 N4 N 0.988564350 0.512751490 0.676969800 O1 O 0.181621740 0.694185900 0.805301940 O2 O 0.670021800 0.710352210 0.305355940 O3 O -0.389189880 0.575748970 0.356548150 O4 O 1.194917670 0.552266680 0.727705630 #END data_SH1_00124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.4597 _cell_length_b 8.8112 _cell_length_c 38.2192 _cell_angle_alpha 90.0 _cell_angle_beta 132.8762 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.826308520 0.793861640 0.085245150 C2 C 0.925043710 0.670603720 0.121296130 C3 C 1.063416890 0.721180480 0.150224830 C4 C 1.168120610 0.628399370 0.184784440 C5 C 1.139948390 0.481598030 0.192088080 C6 C 1.000934330 0.429925670 0.163110290 C7 C 0.894279800 0.531977730 0.127181340 C8 C 0.923075140 0.920207840 0.096676760 C9 C 1.062211730 0.874025140 0.135151830 C10 C 1.165424400 0.970094240 0.151088620 C11 C 1.134937980 1.115959360 0.129534030 C12 C 0.995142910 1.163216710 0.090793720 C13 C 0.890127710 1.057818950 0.075314280 C14 C 0.730614870 0.739958940 0.033229360 C15 C 0.591062980 0.757987680 0.010500800 C16 C 0.488664570 0.716702630 -0.036137170 C17 C 0.520410960 0.655842560 -0.062172900 C18 C 0.660630980 0.637379220 -0.039533170 C19 C 0.764752360 0.682575850 0.009667500 C20 C 0.726499820 0.844648290 0.089785680 C21 C 0.588542910 0.822087440 0.045132640 C22 C 0.483027210 0.859997060 0.041284430 C23 C 0.509942790 0.921838260 0.081561280 C24 C 0.648529220 0.944868960 0.126617580 C25 C 0.756076030 0.903113340 0.128814280 C26 C 0.673475890 1.004821890 0.165408140 C27 C 0.567793140 1.047033390 0.163905500 C28 C 0.407090820 0.962161490 0.079682230 C29 C 0.690266580 0.578333690 -0.065071750 C30 C 0.588043650 0.532718510 -0.114050640 C31 C 0.420866440 0.612232860 -0.109440380 C32 C 0.974768060 0.287532590 0.170473840 C33 C 1.079550430 0.184405990 0.206047150 C34 C 1.241939540 0.383043620 0.226538070 C35 C 0.966730630 1.304737160 0.070169440 C36 C 1.069858370 1.411144600 0.085088820 C37 C 1.235346260 1.217705800 0.144236090 H1 H 1.272940830 0.663701400 0.206989190 H2 H 0.789983940 0.495371940 0.105233940 H3 H 1.270775950 0.938124360 0.179931980 H4 H 0.785278350 1.091105790 0.046465130 H5 H 0.383023560 0.729089440 -0.054031160 H6 H 0.869903750 0.669618950 0.027141850 H7 H 0.378496830 0.844170010 0.008147240 H8 H 0.860071110 0.919502590 0.162123410 H9 H 0.313831100 0.622009170 -0.129103530 H10 H 0.794289490 0.564134600 -0.048558790 H11 H 0.776245650 1.022418030 0.199106190 H12 H 0.300961570 0.948896570 0.047586760 H13 H 0.359398650 1.049280770 0.116436800 H14 H 0.380096270 0.523664820 -0.167674780 H15 H 1.277923530 1.427995780 0.134307220 H16 H 1.342145030 1.191948870 0.172827840 H17 H 0.863034940 1.341018720 0.041314160 H18 H 1.287832050 0.174132570 0.257942410 H19 H 1.348304580 0.412173020 0.249717780 H20 H 0.871672060 0.247974770 0.149104070 N1 N 0.453661970 0.555323330 -0.133063440 N2 N 0.435362530 1.020076980 0.118132010 N3 N 1.212490710 0.245579770 0.232624520 N4 N 1.203730680 1.354197060 0.123315680 O1 O 0.577579400 1.100579660 0.195632790 O2 O 0.602032760 0.479537280 -0.140001730 O3 O 1.068667660 0.056929360 0.215707220 O4 O 1.056966940 1.538226130 0.069650390 #END data_SH1_00125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.7662 _cell_length_b 9.6539 _cell_length_c 14.8978 _cell_angle_alpha 90.0 _cell_angle_beta 117.9924 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251883940 0.267640420 0.174649140 C2 C 0.289013370 0.184546760 0.131997000 C3 C 0.271574840 0.228827390 0.029615220 C4 C 0.299144430 0.168005150 -0.022855030 C5 C 0.345149560 0.060731490 0.024024750 C6 C 0.362939550 0.015628000 0.127046980 C7 C 0.332516570 0.083017450 0.179060630 C8 C 0.211384210 0.364085900 0.085693150 C9 C 0.224043120 0.338771460 0.001264070 C10 C 0.192886350 0.413794550 -0.086233000 C11 C 0.147886670 0.517048090 -0.093629310 C12 C 0.134900900 0.543097980 -0.008964440 C13 C 0.168974850 0.461252140 0.081515310 C14 C 0.212120600 0.176495190 0.207902510 C15 C 0.230609770 0.199713460 0.313946400 C16 C 0.201050550 0.128683710 0.359304300 C17 C 0.151922300 0.031692270 0.301376170 C18 C 0.133058450 0.007791550 0.194609660 C19 C 0.165676910 0.085227140 0.150415770 C20 C 0.295034350 0.345420390 0.273015340 C21 C 0.281382390 0.303148520 0.353818440 C22 C 0.314558000 0.359916280 0.448444470 C23 C 0.362656050 0.460951620 0.466870660 C24 C 0.376656930 0.504006170 0.385914680 C25 C 0.340355370 0.441093470 0.287596230 C26 C 0.423341190 0.601924270 0.404576000 C27 C 0.459959830 0.665662820 0.501901910 C28 C 0.397694010 0.521758590 0.561138270 C29 C 0.085418590 -0.086366820 0.139195550 C30 C 0.052424830 -0.164387380 0.181853160 C31 C 0.120404640 -0.042998930 0.343377490 C32 C 0.407541620 -0.088364270 0.171736460 C33 C 0.438318560 -0.156636460 0.121180060 C34 C 0.374540180 -0.004407390 -0.025532190 C35 C 0.091232830 0.643347030 -0.016917900 C36 C 0.056866120 0.725810580 -0.106326740 C37 C 0.114997730 0.595997370 -0.180330520 H1 H 0.286870350 0.199380950 -0.099837190 H2 H 0.345195120 0.050737460 0.255943920 H3 H 0.201539820 0.396786370 -0.150732280 H4 H 0.159903490 0.479235170 0.145425360 H5 H 0.214057160 0.144229250 0.438834600 H6 H 0.152248120 0.068751250 0.070890470 H7 H 0.305216510 0.329934180 0.510423750 H8 H 0.350137640 0.471944710 0.226302850 H9 H 0.131374080 -0.031741200 0.422295830 H10 H 0.071016070 -0.104917700 0.059683470 H11 H 0.434136090 0.634690230 0.344852760 H12 H 0.390440630 0.495858320 0.625743970 H13 H 0.468106440 0.660518900 0.645609440 H14 H 0.051534090 -0.187837010 0.318467930 H15 H 0.049052850 0.749778140 -0.248984860 H16 H 0.121692810 0.583537100 -0.246990540 H17 H 0.081218150 0.663553250 0.045649440 H18 H 0.438942720 -0.152178160 -0.016446860 H19 H 0.364168230 0.022614300 -0.102371340 H20 H 0.421121880 -0.122702210 0.248377530 N1 N 0.074363270 -0.133569280 0.287079970 N2 N 0.442668050 0.616527850 0.576317370 N3 N 0.417652340 -0.105036170 0.020418930 N4 N 0.072934450 0.692444890 -0.185177190 O1 O 0.502040640 0.752593980 0.527107500 O2 O 0.009938640 -0.249701390 0.140645310 O3 O 0.478097980 -0.249017530 0.152785560 O4 O 0.017492260 0.816545480 -0.121931580 #END data_SH1_00126 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.8144 _cell_length_b 24.6526 _cell_length_c 16.4451 _cell_angle_alpha 150.1212 _cell_angle_beta 116.7993 _cell_angle_gamma 41.8721 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383003000 0.749903060 0.515669280 C2 C 0.553321180 0.647954300 0.479415400 C3 C 0.546800390 0.687357260 0.612073420 C4 C 0.685759030 0.610218220 0.604801910 C5 C 0.836955700 0.490809710 0.465681600 C6 C 0.844457180 0.450513320 0.331693710 C7 C 0.694639050 0.535226620 0.345277930 C8 C 0.278542130 0.851722200 0.683186520 C9 C 0.378547450 0.812121580 0.736839990 C10 C 0.309621240 0.889130720 0.883718170 C11 C 0.138660230 1.008595560 0.983471250 C12 C 0.037240540 1.049084160 0.930268970 C13 C 0.115759440 0.964505740 0.774560530 C14 C 0.309927130 0.873620820 0.573687980 C15 C 0.278842760 0.825699420 0.432513150 C16 C 0.213479610 0.919301660 0.456247190 C17 C 0.176209380 1.064329670 0.620987460 C18 C 0.207152570 1.113333830 0.763682110 C19 C 0.276155640 1.010509110 0.731986620 C20 C 0.390265680 0.626268840 0.326340790 C21 C 0.328042490 0.674232900 0.281049340 C22 C 0.323473510 0.580683270 0.117632440 C23 C 0.380441610 0.435666540 -0.007670720 C24 C 0.443228970 0.386627420 0.036980850 C25 C 0.445415710 0.489402220 0.210884950 C26 C 0.498120680 0.245936830 -0.085368190 C27 C 0.496914990 0.142119310 -0.259050690 C28 C 0.378675970 0.336420760 -0.174930180 C29 C 0.170596970 1.254026830 0.922717450 C30 C 0.101904220 1.357874350 0.956700020 C31 C 0.109898870 1.163627080 0.652271370 C32 C 0.991512070 0.334695790 0.197535650 C33 C 1.141841160 0.249140590 0.181845680 C34 C 0.981278510 0.409019460 0.451905210 C35 C -0.128205640 1.164958600 1.027802500 C36 C -0.208505020 1.250392260 1.183103150 C37 C 0.062505720 1.090278330 1.133168660 H1 H 0.684124170 0.637611250 0.702821360 H2 H 0.697900310 0.506746940 0.246517370 H3 H 0.382052720 0.861589880 0.926803480 H4 H 0.042056330 0.993120480 0.732893540 H5 H 0.188977690 0.885981010 0.352300330 H6 H 0.300077930 1.045117320 0.836877360 H7 H 0.277316160 0.614032100 0.080354810 H8 H 0.491804270 0.454763200 0.246527340 H9 H 0.082883690 1.136460350 0.553472610 H10 H 0.193141450 1.291598710 1.029780580 H11 H 0.545090250 0.208340320 -0.053473930 H12 H 0.334023090 0.363619650 -0.219363610 H13 H 0.431331660 0.128677580 -0.412400500 H14 H 0.027501370 1.371384470 0.830301820 H15 H -0.153321130 1.261344840 1.333964230 H16 H 0.128614560 1.067811280 1.182333170 H17 H -0.204784130 1.195994760 0.989348150 H18 H 1.226888830 0.237945360 0.310560330 H19 H 0.986970180 0.431350750 0.545868250 H20 H 0.998436640 0.303795670 0.097145250 N1 N 0.076040710 1.299382870 0.808548460 N2 N 0.433057130 0.200663200 -0.290166740 N3 N 1.121763440 0.297260870 0.319626470 N4 N -0.098551500 1.202089060 1.224459170 O1 O 0.541909490 0.015965440 -0.377214860 O2 O 0.064932400 1.484000340 1.090815240 O3 O 1.277941130 0.145273280 0.069987670 O4 O -0.352609860 1.354289280 1.279012380 #END data_SH1_00127 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.4149 _cell_length_b 14.3608 _cell_length_c 33.9092 _cell_angle_alpha 90.0 _cell_angle_beta 136.4684 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.277120980 0.910789760 0.321483720 C2 C 0.366034200 0.917523430 0.344121470 C3 C 0.420749250 0.982458990 0.391287980 C4 C 0.503163010 0.999031920 0.417913990 C5 C 0.534737090 0.951902300 0.398866910 C6 C 0.480040290 0.886448430 0.351423800 C7 C 0.393735490 0.871432560 0.324826640 C8 C 0.286909050 0.978812100 0.360757440 C9 C 0.372300530 1.019983510 0.401477330 C10 C 0.394853300 1.082916800 0.440693600 C11 C 0.333661140 1.107625380 0.441159480 C12 C 0.247597140 1.066472690 0.400305750 C13 C 0.227039670 1.000548070 0.359871920 C14 C 0.201745190 0.935212470 0.257773770 C15 C 0.141810410 0.858171960 0.226528030 C16 C 0.069645680 0.865173300 0.168823670 C17 C 0.053917440 0.948872440 0.139711800 C18 C 0.113951070 1.026701340 0.170879460 C19 C 0.189006180 1.015811370 0.231615770 C20 C 0.253809990 0.811593540 0.323284300 C21 C 0.173693000 0.782474340 0.266641980 C22 C 0.140921280 0.695943280 0.258499800 C23 C 0.186247140 0.634691410 0.306191480 C24 C 0.266916680 0.663520530 0.363324460 C25 C 0.298691370 0.755377270 0.369623960 C26 C 0.310304430 0.603652590 0.409218920 C27 C 0.279700270 0.511996430 0.403787880 C28 C 0.156070640 0.546373860 0.300422350 C29 C 0.098105230 1.107452450 0.142272920 C30 C 0.023785910 1.119575310 0.081858020 C31 C -0.018057750 0.959771100 0.081381610 C32 C 0.511252100 0.841182400 0.333310990 C33 C 0.596936210 0.855227070 0.359241270 C34 C 0.617568500 0.966024730 0.424233310 C35 C 0.188826340 1.090879380 0.401128670 C36 C 0.208104110 1.156343050 0.441035650 C37 C 0.353006930 1.170908960 0.479882970 H1 H 0.545552410 1.047474480 0.453434930 H2 H 0.352025470 0.822857590 0.289383770 H3 H 0.458572520 1.114834580 0.471733920 H4 H 0.163162810 0.969150190 0.329080110 H5 H 0.023628850 0.808313020 0.144370200 H6 H 0.234495760 1.073121540 0.255562780 H7 H 0.080871700 0.672402540 0.216390260 H8 H 0.358750740 0.778073800 0.411917760 H9 H -0.066127050 0.905411550 0.054828310 H10 H 0.142373510 1.165789520 0.165068810 H11 H 0.370395390 0.624424010 0.451918030 H12 H 0.096561980 0.519188840 0.259464180 H13 H 0.177483520 0.425634430 0.341416100 H14 H -0.084115130 1.046670390 0.012370530 H15 H 0.308897930 1.239282390 0.507860210 H16 H 0.415513640 1.204928340 0.511805630 H17 H 0.124602250 1.060659080 0.370909310 H18 H 0.706331000 0.931505220 0.424259530 H19 H 0.662677990 1.013516810 0.459815440 H20 H 0.471076290 0.792330300 0.298041720 N1 N -0.031227670 1.039295940 0.055107960 N2 N 0.200056800 0.490212400 0.346036720 N3 N 0.645566480 0.920737410 0.405427000 N4 N 0.294177650 1.192852540 0.479347620 O1 O 0.312255950 0.453500700 0.440954240 O2 O 0.003237730 1.187158100 0.052220750 O3 O 0.631275840 0.819444190 0.346986320 O4 O 0.161760120 1.183043590 0.445755100 #END data_SH1_00128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.3141 _cell_length_b 28.3141 _cell_length_c 31.6923 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357126570 0.188824720 0.625074980 C2 C 0.357430800 0.230789920 0.594476800 C3 C 0.357650430 0.214241340 0.551351680 C4 C 0.357941610 0.245942630 0.518862630 C5 C 0.358031700 0.295373170 0.527791440 C6 C 0.357809870 0.312289920 0.571117190 C7 C 0.357501410 0.277454790 0.604203260 C8 C 0.357197260 0.146550220 0.594817900 C9 C 0.357504240 0.162658640 0.551560410 C10 C 0.357613070 0.130626660 0.519329840 C11 C 0.357416880 0.081289470 0.528660250 C12 C 0.357108120 0.064815720 0.572121550 C13 C 0.357009670 0.099986800 0.604923430 C14 C 0.399055650 0.188868700 0.655712670 C15 C 0.382458810 0.189158660 0.698822340 C16 C 0.414125030 0.189248910 0.731340100 C17 C 0.463565320 0.189049100 0.722455290 C18 C 0.480529490 0.188753700 0.679145030 C19 C 0.445730780 0.188674400 0.646027630 C20 C 0.314816670 0.189101910 0.655292650 C21 C 0.330876340 0.189303220 0.698565230 C22 C 0.298808710 0.189573810 0.730766450 C23 C 0.249482320 0.189661800 0.721391100 C24 C 0.233056920 0.189459290 0.677915150 C25 C 0.268264240 0.189169690 0.645144990 C26 C 0.185204760 0.189552860 0.669182540 C27 C 0.149649400 0.189844120 0.701365370 C28 C 0.215489010 0.189943420 0.752724190 C29 C 0.528486710 0.188558350 0.670887370 C30 C 0.563640850 0.188637420 0.703420960 C31 C 0.497168120 0.189118870 0.754123670 C32 C 0.357904800 0.360238210 0.579416930 C33 C 0.358213110 0.395427870 0.546914800 C34 C 0.358329150 0.329009940 0.496153100 C35 C 0.356915920 0.016954180 0.580811020 C36 C 0.357011170 -0.018565290 0.548595550 C37 C 0.357515410 0.047330920 0.497296410 H1 H 0.358111310 0.234422590 0.486197850 H2 H 0.357330060 0.289418420 0.636706180 H3 H 0.357841790 0.141812070 0.486572820 H4 H 0.356782160 0.088358220 0.637522730 H5 H 0.402569660 0.189467980 0.763994570 H6 H 0.457727120 0.188459200 0.613534520 H7 H 0.309957840 0.189729180 0.763533640 H8 H 0.256669640 0.189010310 0.612535440 H9 H 0.487701750 0.189330180 0.787254370 H10 H 0.541483520 0.188334620 0.638765760 H11 H 0.172605940 0.189404760 0.636934190 H12 H 0.224544110 0.190111360 0.785946870 H13 H 0.144669300 0.190239230 0.766141500 H14 H 0.567817570 0.188980590 0.768242730 H15 H 0.357402370 -0.023473930 0.483814930 H16 H 0.357746780 0.056422770 0.464082260 H17 H 0.356686000 0.004320110 0.613047940 H18 H 0.358628630 0.399674060 0.482096280 H19 H 0.358506920 0.319578970 0.463014190 H20 H 0.357739850 0.373201960 0.611549610 N1 N 0.543451670 0.188924030 0.744848480 N2 N 0.169323800 0.190027170 0.742990520 N3 N 0.358410910 0.375283480 0.505469160 N4 N 0.357321150 0.001154770 0.506988410 O1 O 0.106718050 0.189952140 0.697451820 O2 O 0.606616920 0.188495720 0.699933750 O3 O 0.358319240 0.438401650 0.550441070 O4 O 0.356867020 -0.061498050 0.552469810 #END data_SH1_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 13.273 _cell_length_b 21.2879 _cell_length_c 14.9494 _cell_angle_alpha 90.0 _cell_angle_beta 78.2244 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.710118610 0.708867790 0.546808660 C2 C 0.618230080 0.744655830 0.524094260 C3 C 0.597488500 0.723394140 0.437856780 C4 C 0.518401190 0.749218210 0.404524990 C5 C 0.456602920 0.797205600 0.455327350 C6 C 0.477019930 0.818840150 0.542176480 C7 C 0.561219960 0.790120340 0.574297700 C8 C 0.739629090 0.664905330 0.464336110 C9 C 0.671820600 0.674557360 0.401267640 C10 C 0.684573030 0.640039320 0.322730590 C11 C 0.765095260 0.594511060 0.303483330 C12 C 0.833639720 0.584539810 0.366641170 C13 C 0.816973500 0.622110210 0.448407450 C14 C 0.798325380 0.751981740 0.560457440 C15 C 0.820448910 0.742676750 0.650232930 C16 C 0.896743660 0.776560180 0.676705570 C17 C 0.954274620 0.821072400 0.615240780 C18 C 0.932444190 0.830686130 0.524774410 C19 C 0.851297010 0.793823600 0.500196370 C20 C 0.684264950 0.673934010 0.638360990 C21 C 0.750603280 0.694887070 0.697937420 C22 C 0.740597430 0.669724710 0.783355500 C23 C 0.664378610 0.622743050 0.813243050 C24 C 0.597338550 0.601421790 0.753656780 C25 C 0.611002080 0.629404280 0.664322740 C26 C 0.523763190 0.555901070 0.783280180 C27 C 0.509017990 0.527517580 0.871929890 C28 C 0.650863770 0.595685790 0.898970230 C29 C 0.988626910 0.873910410 0.465772280 C30 C 1.069644870 0.911023780 0.489015470 C31 C 1.032319360 0.856619590 0.638434830 C32 C 0.416708890 0.865346740 0.590827270 C33 C 0.332605570 0.894480340 0.559964920 C34 C 0.375621000 0.824978950 0.424843650 C35 C 0.911374480 0.540322570 0.347349240 C36 C 0.929148550 0.502499420 0.266343550 C37 C 0.781511250 0.558280710 0.225060780 H1 H 0.501233550 0.734075230 0.339931360 H2 H 0.577577890 0.805658920 0.638933530 H3 H 0.634678610 0.646388140 0.274246940 H4 H 0.867343810 0.615322530 0.496300250 H5 H 0.914869230 0.770454950 0.743761230 H6 H 0.833926750 0.800363750 0.433010170 H7 H 0.789465840 0.684654430 0.829412820 H8 H 0.561704400 0.614078500 0.618948460 H9 H 1.053761070 0.852510970 0.704357970 H10 H 0.973001020 0.881421620 0.398286760 H11 H 0.473474580 0.539702440 0.739470260 H12 H 0.697371960 0.608744800 0.947769880 H13 H 0.569159390 0.532027700 0.988207980 H14 H 1.142222990 0.923992610 0.596806260 H15 H 0.869333480 0.489464290 0.151086840 H16 H 0.734160790 0.562592410 0.174283700 H17 H 0.962812990 0.532533800 0.393898420 H18 H 0.259595080 0.890111070 0.451202080 H19 H 0.354961230 0.811752860 0.360929320 H20 H 0.431249370 0.881785990 0.655539660 N1 N 1.085191640 0.898152820 0.579242640 N2 N 0.578529450 0.551586660 0.925294480 N3 N 0.318762580 0.870028620 0.474049820 N4 N 0.857858470 0.515789280 0.208705850 O1 O 0.447054300 0.487230960 0.905264970 O2 O 1.124015770 0.950319190 0.442892040 O3 O 0.274508600 0.935652360 0.596822990 O4 O 0.994836520 0.462331710 0.242272520 #END data_SH1_00130 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 25.3395 _cell_length_b 8.9209 _cell_length_c 13.4677 _cell_angle_alpha 77.5845 _cell_angle_beta 31.8617 _cell_angle_gamma 76.6048 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.685421470 0.388510040 0.012134500 C2 C 0.749175070 0.275002230 -0.140306710 C3 C 0.780075390 0.352361410 -0.288853830 C4 C 0.837748560 0.272149830 -0.439446270 C5 C 0.867166130 0.111881980 -0.448971240 C6 C 0.836352320 0.033251420 -0.299991870 C7 C 0.775640820 0.122940060 -0.144406630 C8 C 0.683216850 0.538930540 -0.065225710 C9 C 0.739692770 0.513975720 -0.242885900 C10 C 0.747473410 0.633448520 -0.336683520 C11 C 0.699577690 0.782634480 -0.258196390 C12 C 0.642609470 0.808614040 -0.079444800 C13 C 0.636684440 0.678957370 0.013773030 C14 C 0.580585800 0.338834690 0.208127260 C15 C 0.565641210 0.324655410 0.339757570 C16 C 0.476885920 0.281377390 0.523297130 C17 C 0.399261670 0.250383980 0.583922050 C18 C 0.413764530 0.264425540 0.452235260 C19 C 0.508629680 0.310364630 0.260447160 C20 C 0.728727700 0.401239850 0.045921810 C21 C 0.656354980 0.362862710 0.240432300 C22 C 0.679683210 0.366786510 0.301251120 C23 C 0.775758450 0.408914350 0.171691600 C24 C 0.848979430 0.447689360 -0.024285490 C25 C 0.820721570 0.441819970 -0.081266630 C26 C 0.941817610 0.488316650 -0.148605110 C27 C 0.971289020 0.494790250 -0.094515580 C28 C 0.803358630 0.414757890 0.225541580 C29 C 0.338097510 0.234151990 0.512410670 C30 C 0.243208810 0.188295770 0.702661690 C31 C 0.307970410 0.206230050 0.767946050 C32 C 0.865245320 -0.122001160 -0.310587160 C33 C 0.925635690 -0.213148220 -0.464270530 C34 C 0.925472150 0.025094670 -0.598031040 C35 C 0.596520930 0.953554760 -0.004681160 C36 C 0.601576730 1.083956390 -0.095374110 C37 C 0.704977110 0.907635750 -0.347028930 H1 H 0.861943010 0.327563480 -0.552849760 H2 H 0.751963020 0.066234090 -0.032011030 H3 H 0.789453020 0.617727600 -0.470332530 H4 H 0.594517290 0.696159850 0.147216710 H5 H 0.463785470 0.269880000 0.624939450 H6 H 0.520795330 0.321424550 0.160253000 H7 H 0.626654690 0.338472280 0.446610740 H8 H 0.874365360 0.470385440 -0.226873180 H9 H 0.290716690 0.192914040 0.875379190 H10 H 0.348123120 0.244270680 0.415537980 H11 H 0.996858300 0.517381390 -0.294764030 H12 H 0.753539810 0.387696440 0.368630080 H13 H 0.913848860 0.458712640 0.141310620 H14 H 0.169644740 0.145518030 0.956143060 H15 H 0.663520880 1.137605100 -0.335978160 H16 H 0.745780450 0.898744960 -0.480561610 H17 H 0.553941840 0.974125370 0.128269690 H18 H 0.994750600 -0.188180920 -0.713039170 H19 H 0.951776170 0.074238580 -0.715058160 H20 H 0.842719990 -0.181625320 -0.200464730 N1 N 0.236279070 0.177810040 0.821075110 N2 N 0.894262050 0.454752460 0.100646400 N3 N 0.952032830 -0.125505290 -0.603321300 N4 N 0.659184230 1.046700300 -0.269952410 O1 O 1.050575530 0.528830270 -0.191201970 O2 O 0.171412040 0.158733130 0.771396270 O3 O 0.955509060 -0.349980630 -0.488563880 O4 O 0.564207860 1.216283590 -0.043123490 #END data_SH1_00131 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.4477 _cell_length_b 23.3078 _cell_length_c 19.7122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.824585010 0.101272880 0.963465630 C2 C 0.841404440 0.078235300 1.035296870 C3 C 0.864859060 0.018009640 1.032881600 C4 C 0.882668330 -0.011167300 1.091545810 C5 C 0.877948520 0.018168970 1.155044080 C6 C 0.854389510 0.078782180 1.157869070 C7 C 0.836253760 0.107561170 1.094632630 C8 C 0.840936980 0.047773310 0.919780820 C9 C 0.864578960 -0.000642470 0.962147090 C10 C 0.882045090 -0.052863870 0.933414390 C11 C 0.876799910 -0.059237340 0.861472440 C12 C 0.853044740 -0.010699710 0.818510280 C13 C 0.835267650 0.043388700 0.851273990 C14 C 0.728046980 0.127451100 0.954031260 C15 C 0.735505920 0.186470370 0.932293740 C16 C 0.657375320 0.218023680 0.920850110 C17 C 0.568603710 0.192354230 0.930480360 C18 C 0.560560140 0.132974030 0.952347090 C19 C 0.644962540 0.101588590 0.963723160 C20 C 0.887962860 0.151638000 0.944769090 C21 C 0.833427970 0.201281620 0.926624540 C22 C 0.876286450 0.251137310 0.908178080 C23 C 0.975008620 0.253833720 0.906967580 C24 C 1.030350000 0.204041570 0.925163340 C25 C 0.981856660 0.152547500 0.944214940 C26 C 1.125919790 0.207115020 0.923830310 C27 C 1.175399910 0.257974930 0.905015910 C28 C 1.022000830 0.303167830 0.888719600 C29 C 0.474250630 0.108526290 0.961517310 C30 C 0.389499550 0.139075590 0.950455860 C31 C 0.487274990 0.222268700 0.919631650 C32 C 0.849998090 0.106783440 1.219633530 C33 C 0.867812000 0.078867060 1.283081630 C34 C 0.895288760 -0.009231700 1.215960030 C35 C 0.848161500 -0.017335810 0.748889480 C36 C 0.865615120 -0.070815950 0.715373560 C37 C 0.893786470 -0.111076850 0.829694690 H1 H 0.900436210 -0.056412890 1.091105730 H2 H 0.818582940 0.152767270 1.095755660 H3 H 0.899946560 -0.089898150 0.964109510 H4 H 0.817447930 0.080061970 0.820046230 H5 H 0.661098790 0.262431920 0.904501710 H6 H 0.640313390 0.057255200 0.980052480 H7 H 0.836908910 0.289025680 0.894325120 H8 H 1.021990850 0.114985590 0.957936810 H9 H 0.486773390 0.266660580 0.903291850 H10 H 0.467498070 0.064363120 0.977776910 H11 H 1.167756530 0.170303810 0.937281760 H12 H 0.986339100 0.342244190 0.874427260 H13 H 1.148775460 0.340806840 0.874614480 H14 H 0.345491930 0.219268580 0.921024820 H15 H 0.900902030 -0.153970600 0.739065120 H16 H 0.911919540 -0.149454530 0.857738170 H17 H 0.830539500 0.018514220 0.716454730 H18 H 0.903152180 -0.000977810 1.319327280 H19 H 0.913323200 -0.054306470 1.218603210 H20 H 0.832529840 0.151890930 1.222300090 N1 N 0.404704610 0.197034440 0.929085250 N2 N 1.114930240 0.304489120 0.888038200 N3 N 0.890342130 0.019432440 1.274953690 N4 N 0.888363350 -0.115835770 0.761911090 O1 O 1.258958870 0.265658270 0.902014900 O2 O 0.309976350 0.122086100 0.956885100 O3 O 0.866014760 0.099050900 1.340274580 O4 O 0.863364100 -0.081693160 0.654763290 #END data_SH1_00132 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.5909 _cell_length_b 16.7404 _cell_length_c 19.4058 _cell_angle_alpha 64.8387 _cell_angle_beta 68.5709 _cell_angle_gamma 117.1081 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.986484960 0.466395220 0.273500680 C2 C 1.006286280 0.576544180 0.227341240 C3 C 1.112825230 0.657591060 0.236181000 C4 C 1.147193060 0.761938380 0.199728330 C5 C 1.077315510 0.790239550 0.153003220 C6 C 0.969985540 0.709104040 0.143834070 C7 C 0.937653870 0.600345790 0.183437530 C8 C 1.093082620 0.493199340 0.309641110 C9 C 1.165985160 0.606561470 0.286569460 C10 C 1.266040010 0.647860210 0.312371150 C11 C 1.297968890 0.578457990 0.362114690 C12 C 1.225021910 0.464277370 0.385578530 C13 C 1.120503800 0.424759130 0.356819680 C14 C 0.772043830 0.333430280 0.363117980 C15 C 0.740949850 0.261262450 0.337395040 C16 C 0.559299260 0.139656930 0.406727800 C17 C 0.400949880 0.084566710 0.504455120 C18 C 0.431153260 0.156626140 0.530883550 C19 C 0.625272790 0.284353440 0.455148990 C20 C 1.074535820 0.462427520 0.193878950 C21 C 0.926174290 0.340253490 0.233762350 C22 C 0.973377590 0.316246210 0.175048040 C23 C 1.169668630 0.412409630 0.074335870 C24 C 1.319767760 0.535597980 0.033683210 C25 C 1.262524890 0.556111230 0.098609020 C26 C 1.509424600 0.628074280 -0.063960980 C27 C 1.569142690 0.609420980 -0.129693290 C28 C 1.225578630 0.393301200 0.011590960 C29 C 0.276800380 0.102370150 0.625746450 C30 C 0.082629920 -0.024574420 0.702087780 C31 C 0.214159560 -0.038073650 0.577537070 C32 C 0.902932880 0.737363460 0.098459460 C33 C 0.933677540 0.845148410 0.058613890 C34 C 1.107888150 0.894555960 0.114817670 C35 C 1.256760300 0.397773360 0.433764650 C36 C 1.360420370 0.435625340 0.462965880 C37 C 1.398228000 0.615912820 0.389944990 H1 H 1.226834370 0.824320370 0.205434550 H2 H 0.857901060 0.538769600 0.177263010 H3 H 1.322301430 0.732713120 0.295886830 H4 H 1.065024290 0.339825360 0.373712790 H5 H 0.532105180 0.083449040 0.389282020 H6 H 0.650544860 0.339530650 0.473504640 H7 H 0.864656320 0.225270650 0.203217080 H8 H 1.372516500 0.647401770 0.069579220 H9 H 0.178490800 -0.098537450 0.564374850 H10 H 0.297718370 0.155179550 0.646184470 H11 H 1.622246660 0.720081610 -0.094950020 H12 H 1.123394190 0.304483670 0.035631200 H13 H 1.450947230 0.470659780 -0.128280250 H14 H -0.068419200 -0.177383820 0.721923310 H15 H 1.499712550 0.576916310 0.456780770 H16 H 1.457591130 0.699736040 0.375438270 H17 H 1.203082720 0.312674150 0.451574200 H18 H 1.063542540 0.995500400 0.043482480 H19 H 1.186343860 0.960056030 0.118402770 H20 H 0.822903300 0.677600580 0.091248510 N1 N 0.067934030 -0.087485120 0.668857890 N2 N 1.411296870 0.485475470 -0.082842750 N3 N 1.040477790 0.918884910 0.071245870 N4 N 1.426140560 0.548800520 0.436654710 O1 O 1.731061430 0.683530830 -0.216606460 O2 O -0.063918030 -0.082023900 0.787776910 O3 O 0.881698140 0.879304910 0.017276990 O4 O 1.396997920 0.384806000 0.505533040 #END data_SH1_00133 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.4705 _cell_length_b 12.1573 _cell_length_c 18.1763 _cell_angle_alpha 90.0 _cell_angle_beta 52.5114 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.765229070 0.581906320 0.415694750 C2 C 0.866632670 0.563973460 0.400517970 C3 C 0.919680910 0.667331550 0.380463630 C4 C 1.012089600 0.670138470 0.364568820 C5 C 1.055734550 0.570557830 0.367892900 C6 C 1.002783180 0.466224700 0.388039210 C7 C 0.905642330 0.467703330 0.404280490 C8 C 0.766043290 0.706532310 0.402162970 C9 C 0.858083780 0.754626230 0.381476970 C10 C 0.874383030 0.865290080 0.366837800 C11 C 0.800075430 0.932855170 0.372115270 C12 C 0.707258170 0.885026370 0.392902950 C13 C 0.693728150 0.768029640 0.407746220 C14 C 0.756579880 0.514771930 0.349297460 C15 C 0.667601130 0.444347590 0.400984080 C16 C 0.645384890 0.377167090 0.355152280 C17 C 0.710480790 0.377049130 0.256159170 C18 C 0.800164500 0.447714390 0.203675210 C19 C 0.820206720 0.516935790 0.255244390 C20 C 0.671668350 0.542329190 0.510811770 C21 C 0.615608750 0.461218730 0.499884960 C22 C 0.529152390 0.414878850 0.576252770 C23 C 0.494706820 0.447042830 0.666629160 C24 C 0.550733610 0.528628730 0.678164500 C25 C 0.641324300 0.574980090 0.595508090 C26 C 0.516718380 0.559184300 0.766006430 C27 C 0.426761170 0.513968390 0.849060800 C28 C 0.407757940 0.402822700 0.746294170 C29 C 0.862700180 0.446972680 0.107817540 C30 C 0.844000600 0.378656510 0.055297490 C31 C 0.691641380 0.310761190 0.206219340 C32 C 1.045733930 0.370258760 0.391082910 C33 C 1.142313870 0.367158060 0.375106150 C34 C 1.149013430 0.568589490 0.352353490 C35 C 0.635778880 0.951203290 0.397859710 C36 C 0.647908150 1.067768540 0.383296590 C37 C 0.812626670 1.045280770 0.357918300 H1 H 1.053475640 0.746702000 0.349359900 H2 H 0.865051830 0.390669640 0.419412670 H3 H 0.942877860 0.903430950 0.351192880 H4 H 0.624974520 0.730916540 0.423321760 H5 H 0.579021380 0.323495010 0.392352590 H6 H 0.886753500 0.570176930 0.217271730 H7 H 0.485674460 0.353781660 0.569920750 H8 H 0.684078520 0.635952700 0.602767820 H9 H 0.626598880 0.255595490 0.239628630 H10 H 0.929633080 0.499256220 0.068095290 H11 H 0.557855440 0.619831330 0.775359940 H12 H 0.361394800 0.341585290 0.744191340 H13 H 0.313364590 0.401769440 0.888412210 H14 H 0.739802500 0.263507260 0.077092530 H15 H 0.751287160 1.189124270 0.352807970 H16 H 0.879412150 1.087775070 0.342083860 H17 H 0.566440430 0.916431710 0.413285570 H18 H 1.256624800 0.473022820 0.344440420 H19 H 1.193678410 0.642430260 0.336885180 H20 H 1.006956330 0.292170970 0.406020140 N1 N 0.754179980 0.312336630 0.113106510 N2 N 0.377132390 0.434598290 0.830437380 N3 N 1.188260190 0.473697260 0.355910640 N4 N 0.741457880 1.106844780 0.363319390 O1 O 0.389687250 0.534492470 0.929672980 O2 O 0.893509220 0.371101220 -0.028804340 O3 O 1.187400590 0.287974860 0.375994030 O4 O 0.590402610 1.133968710 0.385885340 #END data_SH1_00134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.4313 _cell_length_b 18.9314 _cell_length_c 10.6093 _cell_angle_alpha 66.3171 _cell_angle_beta 107.6727 _cell_angle_gamma 125.6444 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.506386410 0.760242010 0.455261800 C2 C 0.501683440 0.843694500 0.355536420 C3 C 0.615283360 0.926060600 0.373834960 C4 C 0.630707740 1.008682410 0.294936290 C5 C 0.534108850 1.013053750 0.194620510 C6 C 0.419519890 0.930440050 0.175621780 C7 C 0.407869180 0.845111820 0.261314620 C8 C 0.634792650 0.803750480 0.532453770 C9 C 0.696793890 0.901601870 0.482160750 C10 C 0.812929570 0.954002350 0.537101330 C11 C 0.872404920 0.911537430 0.644189810 C12 C 0.810570830 0.813090230 0.695328110 C13 C 0.688287310 0.760958430 0.634027960 C14 C 0.402536560 0.696303170 0.551251730 C15 C 0.330981210 0.606385090 0.534335030 C16 C 0.233412800 0.538533220 0.610398780 C17 C 0.202766230 0.557034810 0.706410240 C18 C 0.274373470 0.647369580 0.723995700 C19 C 0.376247290 0.716476600 0.641395080 C20 C 0.486519820 0.697225250 0.381768510 C21 C 0.382404130 0.606950350 0.430550850 C22 C 0.348367410 0.539795350 0.378378670 C23 C 0.416160970 0.559380690 0.275648620 C24 C 0.521054090 0.650079510 0.226055860 C25 C 0.553164220 0.718416360 0.284336680 C26 C 0.586072250 0.668326100 0.126521520 C27 C 0.555497220 0.601216490 0.067308670 C28 C 0.385778520 0.494042540 0.219252430 C29 C 0.243916280 0.664562210 0.817272150 C30 C 0.142876140 0.596674770 0.900355970 C31 C 0.105035640 0.490948920 0.786064220 C32 C 0.326543920 0.935435030 0.078187090 C33 C 0.336446720 1.019708730 -0.008022370 C34 C 0.544730460 1.094800110 0.111996480 C35 C 0.869004080 0.772651240 0.799067540 C36 C 0.990652270 0.823395960 0.861325010 C37 C 0.989845410 0.961230380 0.703504440 H1 H 0.715141170 1.071542440 0.306668360 H2 H 0.323062810 0.782796420 0.248582240 H3 H 0.861490020 1.027629300 0.501140130 H4 H 0.640748630 0.687454510 0.670861980 H5 H 0.178204960 0.470423110 0.599622820 H6 H 0.430684170 0.784251850 0.653110070 H7 H 0.270526290 0.471437310 0.413284210 H8 H 0.631133110 0.786442930 0.248608750 H9 H 0.046802270 0.421842070 0.779678570 H10 H 0.296620580 0.731558340 0.831156340 H11 H 0.664285120 0.735602760 0.088899270 H12 H 0.309068170 0.424737450 0.250113980 H13 H 0.428260170 0.466102740 0.081974190 H14 H 0.006552270 0.461448440 0.933500370 H15 H 1.129603750 0.956413610 0.846957940 H16 H 1.042651110 1.034837100 0.671773930 H17 H 0.823798010 0.699435940 0.837869920 H18 H 0.460935120 1.157069020 -0.041618570 H19 H 0.626806290 1.159623340 0.119162530 H20 H 0.240897250 0.874358700 0.063217550 N1 N 0.078303030 0.510265780 0.875585090 N2 N 0.451173060 0.514376720 0.122725890 N3 N 0.452359130 1.096892370 0.018459050 N4 N 1.043572450 0.919482390 0.804087770 O1 O 0.605828300 0.609408270 -0.020498660 O2 O 0.107583530 0.603924820 0.985412900 O3 O 0.261041170 1.032357070 -0.096845100 O4 O 1.051001530 0.795309670 0.952896030 #END data_SH1_00135 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4023 _cell_length_b 27.7359 _cell_length_c 20.982 _cell_angle_alpha 90.0 _cell_angle_beta 38.6508 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.501557470 0.610932230 0.318156030 C2 C 0.408623740 0.587556860 0.413806050 C3 C 0.416653860 0.535640220 0.405618350 C4 C 0.341574660 0.507597890 0.482893650 C5 C 0.255393130 0.529876980 0.571505030 C6 C 0.246798750 0.582108130 0.580279010 C7 C 0.327962120 0.610026380 0.496759400 C8 C 0.563499690 0.566821620 0.254484600 C9 C 0.511501860 0.522943230 0.308057750 C10 C 0.553619750 0.479213710 0.264789590 C11 C 0.649073960 0.477183460 0.166590280 C12 C 0.701846480 0.521196030 0.112218380 C13 C 0.654239390 0.566345110 0.161115950 C14 C 0.351735910 0.644660020 0.341479910 C15 C 0.437783400 0.692569990 0.303591810 C16 C 0.329165440 0.728445480 0.316350180 C17 C 0.130714430 0.718295670 0.367200820 C18 C 0.043133240 0.670160210 0.405530470 C19 C 0.163753340 0.633639660 0.390162340 C20 C 0.682372090 0.644693570 0.262870370 C21 C 0.640240350 0.692591070 0.255459690 C22 C 0.781769810 0.728494280 0.208750070 C23 C 0.970950680 0.718389550 0.167460400 C24 C 1.014422340 0.670268400 0.174632260 C25 C 0.860299520 0.633713810 0.224561710 C26 C 1.198113310 0.660869290 0.134400190 C27 C 1.353311450 0.696775540 0.084457230 C28 C 1.119603660 0.753344030 0.119418890 C29 C -0.149183670 0.660713950 0.454661940 C30 C -0.271489730 0.696585910 0.470673140 C31 C 0.014098410 0.753215070 0.382192490 C32 C 0.162993180 0.603318880 0.666431620 C33 C 0.081471730 0.576136320 0.750310910 C34 C 0.177176350 0.503262030 0.651987350 C35 C 0.794274240 0.518825690 0.017145910 C36 C 0.842819740 0.474238850 -0.032722290 C37 C 0.695177870 0.433931150 0.119219180 H1 H 0.345791740 0.468528320 0.478609050 H2 H 0.322861770 0.649027840 0.501964930 H3 H 0.516107740 0.445732680 0.303444030 H4 H 0.692477740 0.599540360 0.121710100 H5 H 0.390348560 0.764730600 0.288606250 H6 H 0.100908740 0.597531930 0.418243190 H7 H 0.753839610 0.764769620 0.202192020 H8 H 0.890066820 0.597614400 0.230609560 H9 H 0.067316150 0.790014850 0.356147660 H10 H -0.215763440 0.625010340 0.483471550 H11 H 1.231987610 0.625178050 0.139333180 H12 H 1.100110390 0.790137970 0.110672920 H13 H 1.404194310 0.768650090 0.046231690 H14 H -0.256498690 0.768450130 0.440942360 H15 H 0.818220470 0.401252020 -0.007327640 H16 H 0.661251530 0.399419020 0.154168440 H17 H 0.834178510 0.551367520 -0.023967300 H18 H 0.040044960 0.505402020 0.793019400 H19 H 0.177313460 0.464190860 0.651902400 H20 H 0.155858760 0.642160900 0.673725910 N1 N -0.172140700 0.742650610 0.430288470 N2 N 1.296183780 0.742824810 0.081285640 N3 N 0.096982450 0.525178810 0.734430130 N4 N 0.785032470 0.433093690 0.026793670 O1 O 1.520007120 0.692692180 0.046332480 O2 O -0.441958070 0.692463150 0.512693470 O3 O 0.004344070 0.590812830 0.829615930 O4 O 0.923680230 0.467770020 -0.115902650 #END data_SH1_00136 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 8.9327 _cell_length_b 39.6891 _cell_length_c 24.3275 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779159150 0.877475150 0.478473870 C2 C 0.900164560 0.904042420 0.489510920 C3 C 0.850411250 0.927367950 0.531288890 C4 C 0.941470590 0.953180430 0.547459020 C5 C 1.085650420 0.956935190 0.522865230 C6 C 1.136485120 0.933554620 0.480793630 C7 C 1.036333390 0.906789890 0.465214180 C8 C 0.655006990 0.888121820 0.518407390 C9 C 0.700297310 0.917618000 0.548985860 C10 C 0.605884740 0.931382770 0.587022530 C11 C 0.462642640 0.916464990 0.596317510 C12 C 0.416296020 0.886776050 0.565694860 C13 C 0.519859070 0.873249090 0.526088940 C14 C 0.727878910 0.876474240 0.418330220 C15 C 0.750686520 0.843240550 0.395583980 C16 C 0.712398200 0.836775210 0.342255220 C17 C 0.649883350 0.862998740 0.309272380 C18 C 0.626595790 0.896508590 0.331888100 C19 C 0.668806040 0.902021120 0.388284780 C20 C 0.833628060 0.841261820 0.487647650 C21 C 0.815445550 0.821679020 0.438028790 C22 C 0.857176670 0.788572510 0.437142090 C23 C 0.918690250 0.773512410 0.485424470 C24 C 0.937319510 0.793064820 0.535514520 C25 C 0.891599830 0.827838370 0.534312790 C26 C 0.997029040 0.778235270 0.582046200 C27 C 1.043170590 0.743673510 0.584026480 C28 C 0.962830280 0.740125570 0.486842290 C29 C 0.565962260 0.921725260 0.299591940 C30 C 0.523290920 0.916718590 0.243394920 C31 C 0.609094780 0.857864000 0.255077610 C32 C 1.276321590 0.937420350 0.457234950 C33 C 1.377523640 0.963894600 0.472201490 C34 C 1.182366460 0.982590260 0.537648760 C35 C 0.277329970 0.872524360 0.575017680 C36 C 0.172772870 0.885627780 0.614253000 C37 C 0.362654560 0.929339750 0.634296830 H1 H 0.906737340 0.971037620 0.578751520 H2 H 1.072356480 0.889112930 0.433906480 H3 H 0.637234700 0.953529640 0.610529920 H4 H 0.487211730 0.851116770 0.502865710 H5 H 0.728404980 0.812029880 0.324192720 H6 H 0.652265270 0.926854680 0.405848830 H7 H 0.844678990 0.773317920 0.400397520 H8 H 0.904646170 0.842808270 0.571291310 H9 H 0.622486970 0.833707430 0.234905130 H10 H 0.548159430 0.946752440 0.316026530 H11 H 1.011371550 0.792563640 0.619540190 H12 H 0.952994610 0.723712790 0.451426730 H13 H 1.052426540 0.702142940 0.533503970 H14 H 0.520974390 0.879010730 0.185346740 H15 H 0.156089490 0.924389980 0.670093850 H16 H 0.387887580 0.951378470 0.658906950 H17 H 0.241745190 0.850425660 0.552447180 H18 H 1.387484310 1.004387030 0.524903530 H19 H 1.153696500 1.001127220 0.568614350 H20 H 1.315240010 0.920157240 0.425889120 N1 N 0.550520800 0.882995760 0.225008690 N2 N 1.020377650 0.726615860 0.532836450 N3 N 1.317369090 0.985520180 0.513822670 N4 N 0.228631270 0.914788180 0.642198320 O1 O 1.096924690 0.727982090 0.622467760 O2 O 0.469166680 0.936936020 0.211151660 O3 O 1.502711870 0.969754140 0.454359530 O4 O 0.047967750 0.875246530 0.625889120 #END data_SH1_00137 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.1839 _cell_length_b 20.9227 _cell_length_c 17.3197 _cell_angle_alpha 90.0 _cell_angle_beta 65.0259 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170972460 0.351001330 0.772549950 C2 C 0.226821710 0.404600840 0.732103500 C3 C 0.243589370 0.410538210 0.642650730 C4 C 0.292372180 0.455623710 0.594191890 C5 C 0.326559000 0.496690770 0.632429600 C6 C 0.309949320 0.490995290 0.722424150 C7 C 0.258176540 0.442739550 0.770681810 C8 C 0.157643890 0.326968530 0.696643790 C9 C 0.201225960 0.363004330 0.620938610 C10 C 0.197663980 0.349360320 0.545655080 C11 C 0.150726960 0.299416790 0.542325880 C12 C 0.106703230 0.262944650 0.618263470 C13 C 0.112438670 0.279190390 0.695981560 C14 C 0.198300160 0.298699600 0.814021760 C15 C 0.149304100 0.292288240 0.903090290 C16 C 0.163464080 0.248188810 0.952324370 C17 C 0.226797170 0.208610990 0.915268940 C18 C 0.276354170 0.214791400 0.825666720 C19 C 0.258988870 0.261973500 0.776562370 C20 C 0.101126860 0.373752460 0.847438390 C21 C 0.089802860 0.338247320 0.923553380 C22 C 0.030445430 0.350934610 0.998073940 C23 C -0.020142780 0.399365430 1.000208000 C24 C -0.009102270 0.435294360 0.923852730 C25 C 0.054275230 0.420090180 0.846967260 C26 C -0.058424070 0.482105430 0.926617980 C27 C -0.121795090 0.497910800 1.002524920 C28 C -0.081119660 0.414199510 1.073857490 C29 C 0.337535250 0.176220510 0.790410050 C30 C 0.355718590 0.129012880 0.838256820 C31 C 0.243776420 0.163198300 0.962089880 C32 C 0.343371150 0.531003430 0.758823040 C33 C 0.395026540 0.579296560 0.711831580 C34 C 0.376334970 0.543133300 0.586422610 C35 C 0.061419650 0.214676060 0.614344400 C36 C 0.054988530 0.197821070 0.537596320 C37 C 0.144979590 0.283575690 0.467871600 H1 H 0.305903590 0.461053380 0.526871280 H2 H 0.245117390 0.437800620 0.837885030 H3 H 0.229836860 0.375718180 0.487893070 H4 H 0.080015680 0.252501090 0.753251810 H5 H 0.127528570 0.242431480 1.019379620 H6 H 0.295326530 0.267263730 0.709637930 H7 H 0.020700160 0.324948150 1.056121330 H8 H 0.063391120 0.446389430 0.789399240 H9 H 0.209924940 0.155346890 1.029204060 H10 H 0.374767320 0.180432260 0.723785280 H11 H -0.050714420 0.509125620 0.870150450 H12 H -0.093599100 0.389853840 1.133627080 H13 H -0.172312280 0.470558320 1.128257710 H14 H 0.315742520 0.093477610 0.960345750 H15 H 0.096509770 0.225079690 0.411773660 H16 H 0.175766940 0.308227630 0.408336860 H17 H 0.028426320 0.187241560 0.670492310 H18 H 0.444065080 0.614993270 0.589861420 H19 H 0.391908560 0.550717140 0.519092290 H20 H 0.331392300 0.527164570 0.825747350 N1 N 0.303725600 0.126615320 0.925570550 N2 N -0.127797370 0.460003570 1.074025980 N3 N 0.407669220 0.581104860 0.624045450 N4 N 0.100369990 0.236365620 0.466589810 O1 O -0.168753290 0.537985520 1.012494700 O2 O 0.407850000 0.092538260 0.814139210 O3 O 0.427727250 0.617075850 0.736983630 O4 O 0.017128490 0.156442630 0.526592150 #END data_SH1_00138 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.7949 _cell_length_b 8.8614 _cell_length_c 33.9569 _cell_angle_alpha 90.0 _cell_angle_beta 138.2434 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417271780 0.275821980 0.869683380 C2 C 0.348171360 0.153445400 0.821728810 C3 C 0.319544100 0.201417390 0.771118390 C4 C 0.257845920 0.108928040 0.723082140 C5 C 0.221964380 -0.034974380 0.723238620 C6 C 0.250464330 -0.084020160 0.774020210 C7 C 0.315623800 0.017592660 0.823513850 C8 C 0.425039770 0.398785660 0.841051140 C9 C 0.366619420 0.351642990 0.782951500 C10 C 0.363089520 0.444763450 0.749537360 C11 C 0.417360040 0.588496520 0.772356900 C12 C 0.476317610 0.636704810 0.830794930 C13 C 0.477563700 0.534451930 0.864222030 C14 C 0.363019730 0.330865100 0.886882140 C15 C 0.439451810 0.308911290 0.949411810 C16 C 0.407806230 0.350439360 0.974173210 C17 C 0.299053320 0.415481730 0.937952200 C18 C 0.221682240 0.437928590 0.874985180 C19 C 0.259057360 0.392269130 0.851058320 C20 C 0.532857560 0.220149440 0.929071910 C21 C 0.543447970 0.241111090 0.975245820 C22 C 0.640296620 0.198862160 1.031927990 C23 C 0.730660470 0.134053130 1.045171970 C24 C 0.720607920 0.112614610 0.998928490 C25 C 0.616853930 0.159012430 0.939941590 C26 C 0.808626130 0.049723490 1.012230340 C27 C 0.912495630 0.002858450 1.070655580 C28 C 0.830527980 0.089245310 1.101738600 C29 C 0.116553670 0.501029120 0.840304190 C30 C 0.077875680 0.547145790 0.863317060 C31 C 0.262657960 0.459587790 0.960667660 C32 C 0.215282150 -0.223602400 0.773714130 C33 C 0.150386800 -0.326241540 0.724875280 C34 C 0.159356760 -0.133088120 0.675836740 C35 C 0.528606880 0.776131670 0.852478210 C36 C 0.528268170 0.879404040 0.819867230 C37 C 0.416457000 0.687232830 0.740466410 H1 H 0.235239720 0.142310030 0.684519860 H2 H 0.337671020 -0.017087090 0.861774730 H3 H 0.319772280 0.412012750 0.705768660 H4 H 0.521120890 0.568494340 0.907890720 H5 H 0.463645410 0.335138990 1.021021960 H6 H 0.202483620 0.408136210 0.804187540 H7 H 0.650360600 0.213404850 1.067405140 H8 H 0.607852690 0.143901610 0.904889590 H9 H 0.314753030 0.447044980 1.007055920 H10 H 0.058334530 0.518232840 0.793394160 H11 H 0.802008060 0.033272810 0.978139530 H12 H 0.845273590 0.101022280 1.138848430 H13 H 0.986990470 -0.003942190 1.154488010 H14 H 0.133933050 0.552457560 0.942569340 H15 H 0.467130060 0.893372100 0.739364980 H16 H 0.374567460 0.660584360 0.696588600 H17 H 0.572714350 0.813098170 0.895916880 H18 H 0.080896270 -0.338937480 0.642272690 H19 H 0.134374020 -0.105793570 0.636209000 H20 H 0.236043230 -0.261195000 0.811283650 N1 N 0.159898310 0.520487310 0.925557770 N2 N 0.914140280 0.028572980 1.112928290 N3 N 0.126729580 -0.267790580 0.677187650 N4 N 0.468231310 0.821755700 0.763034790 O1 O 0.995361810 -0.053583740 1.087511040 O2 O -0.012451030 0.603646770 0.837147280 O3 O 0.114899860 -0.451366710 0.719674320 O4 O 0.571195270 1.004457810 0.834377210 #END data_SH1_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 42.4974 _cell_length_b 9.6359 _cell_length_c 14.8493 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625532470 0.235803460 0.166800910 C2 C 0.606209100 0.314451850 0.096056260 C3 C 0.615266790 0.271650780 0.006480490 C4 C 0.600915470 0.329068970 -0.066915180 C5 C 0.576987050 0.431330270 -0.054527220 C6 C 0.567746690 0.474917270 0.035426410 C7 C 0.583582720 0.411254940 0.110512580 C8 C 0.646589990 0.143533620 0.108057850 C9 C 0.639991850 0.166985240 0.013829340 C10 C 0.656188890 0.095079770 -0.050485120 C11 C 0.679599670 -0.003079850 -0.024021540 C12 C 0.686367870 -0.027228490 0.070689630 C13 C 0.668653300 0.051181950 0.135799640 C14 C 0.644122220 0.331746070 0.229736150 C15 C 0.635333790 0.306908430 0.322335740 C16 C 0.649128220 0.381608270 0.389819120 C17 C 0.672214030 0.484028800 0.368272370 C18 C 0.681179020 0.509588860 0.275226820 C19 C 0.665949690 0.428132810 0.206634730 C20 C 0.605200130 0.153493870 0.233352320 C21 C 0.611499570 0.197761940 0.324550000 C22 C 0.595844300 0.137607260 0.394771420 C23 C 0.573288620 0.031064030 0.377466690 C24 C 0.566825930 -0.014028110 0.285856100 C25 C 0.583950410 0.052616910 0.214257170 C26 C 0.544932040 -0.117288280 0.269838990 C27 C 0.527660010 -0.184801030 0.340206520 C28 C 0.556760790 -0.033348500 0.445942980 C29 C 0.703564670 0.609015640 0.255094120 C30 C 0.718971460 0.691092640 0.322424590 C31 C 0.686930470 0.562601230 0.433846460 C32 C 0.544547660 0.574046270 0.046673540 C33 C 0.528527570 0.638558250 -0.027217300 C34 C 0.561688410 0.492871930 -0.126371590 C35 C 0.709085990 -0.122538220 0.095591680 C36 C 0.726952950 -0.201527660 0.031776400 C37 C 0.696697990 -0.078710050 -0.086233340 H1 H 0.607289970 0.298710120 -0.134899470 H2 H 0.576997980 0.442471370 0.178093180 H3 H 0.651677550 0.110780840 -0.121704680 H4 H 0.673381890 0.034550760 0.206742720 H5 H 0.642939820 0.364948370 0.459906210 H6 H 0.672335680 0.445772260 0.136866730 H7 H 0.600146790 0.168988930 0.463882960 H8 H 0.579440910 0.020318220 0.145505660 H9 H 0.681697420 0.550463250 0.504835500 H10 H 0.710407200 0.628843510 0.186063910 H11 H 0.539945950 -0.151611690 0.201908790 H12 H 0.560081680 -0.006278570 0.516135030 H13 H 0.523671370 -0.179882670 0.478275220 H14 H 0.719226470 0.715333300 0.460103710 H15 H 0.730996780 -0.225313190 -0.105451000 H16 H 0.693204950 -0.067344320 -0.158145940 H17 H 0.714305240 -0.141291720 0.165898110 H18 H 0.528182500 0.633345000 -0.165750630 H19 H 0.567073350 0.466651040 -0.195644620 H20 H 0.537493680 0.607216650 0.113332160 N1 N 0.708568230 0.658249410 0.411638470 N2 N 0.535672230 -0.133278210 0.427705810 N3 N 0.539264830 0.588813580 -0.112736930 N4 N 0.718581670 -0.170385800 -0.059423020 O1 O 0.507914930 -0.276505320 0.334177870 O2 O 0.738925130 0.781146470 0.312705480 O3 O 0.507835900 0.726560880 -0.025464300 O4 O 0.747435600 -0.287850860 0.045769350 #END data_SH1_00140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0246 _cell_length_b 14.9635 _cell_length_c 24.8595 _cell_angle_alpha 90.0 _cell_angle_beta 124.3501 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030936550 0.467223490 0.343670660 C2 C 0.034897830 0.388332500 0.384191510 C3 C 0.081884130 0.417103680 0.449704930 C4 C 0.093131860 0.357109220 0.494158650 C5 C 0.058260960 0.266086260 0.475490590 C6 C 0.010891920 0.236643650 0.409639270 C7 C 0.000821030 0.302459900 0.364649960 C8 C 0.080678420 0.544107080 0.393040330 C9 C 0.109909370 0.512490770 0.455122290 C10 C 0.155779060 0.570353070 0.506267930 C11 C 0.174552060 0.661974760 0.497967360 C12 C 0.145342850 0.694274980 0.435625230 C13 C 0.097266410 0.630630530 0.383289620 C14 C 0.107386230 0.451361260 0.315070730 C15 C 0.029200790 0.459274890 0.244931270 C16 C 0.078797920 0.447563870 0.209499270 C17 C 0.207995580 0.427530070 0.242155520 C18 C 0.287259450 0.419469560 0.312736430 C19 C 0.230482490 0.432406710 0.347813310 C20 C -0.099237390 0.485073570 0.282376280 C21 C -0.097323150 0.479914870 0.224910980 C22 C -0.204057280 0.493702880 0.164740640 C23 C -0.317126870 0.513168880 0.159059550 C24 C -0.319762740 0.518470000 0.216680240 C25 C -0.204816360 0.503421230 0.278932050 C26 C -0.429770910 0.537353510 0.210633590 C27 C -0.545065110 0.552516910 0.149109850 C28 C -0.427845350 0.527682790 0.099406730 C29 C 0.412270580 0.400053950 0.343881620 C30 C 0.470425220 0.386949790 0.309805860 C31 C 0.263093840 0.415037730 0.208743160 C32 C -0.022602400 0.148332650 0.392066620 C33 C -0.013233040 0.081884580 0.436155330 C34 C 0.067716820 0.202546600 0.518475750 C35 C 0.163862610 0.783142650 0.428105650 C36 C 0.211617170 0.847455580 0.479614620 C37 C 0.220714060 0.723435890 0.548047260 H1 H 0.128167620 0.377025600 0.543668830 H2 H -0.034324530 0.281718050 0.315328000 H3 H 0.178466040 0.548284490 0.553391950 H4 H 0.074964140 0.653511250 0.336448230 H5 H 0.022070440 0.453147150 0.156772100 H6 H 0.288151160 0.426643830 0.400476440 H7 H -0.205093720 0.490201380 0.120826240 H8 H -0.205007920 0.507117070 0.322438510 H9 H 0.211088690 0.419807230 0.156140310 H10 H 0.472079610 0.393915970 0.396393440 H11 H -0.432746970 0.541450080 0.253209500 H12 H -0.434424570 0.525025400 0.053992030 H13 H -0.613514000 0.556389550 0.051610140 H14 H 0.424451190 0.387207030 0.215863050 H15 H 0.271300830 0.853784170 0.575813630 H16 H 0.244962100 0.705216700 0.596080900 H17 H 0.142424550 0.807867950 0.381910230 H18 H 0.041473470 0.071284610 0.531393450 H19 H 0.102025460 0.218580390 0.568453860 H20 H -0.057965960 0.125725310 0.343180830 N1 N 0.384874500 0.396259300 0.240726900 N2 N -0.532840160 0.545860420 0.095503480 N3 N 0.034238920 0.117376270 0.499587480 N4 N 0.237428730 0.809229960 0.538860080 O1 O -0.647163970 0.569570440 0.137902210 O2 O 0.579050690 0.369645230 0.331944490 O3 O -0.039818360 0.002571070 0.426181410 O4 O 0.231688450 0.927003850 0.478659670 #END data_SH1_00141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.2825 _cell_length_b 9.5584 _cell_length_c 14.6025 _cell_angle_alpha 66.2937 _cell_angle_beta 48.3498 _cell_angle_gamma 99.5311 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.893026840 0.155834770 0.874007450 C2 C 0.822990190 0.217640390 0.878640520 C3 C 0.848344930 0.258978820 0.748895580 C4 C 0.795060550 0.316844090 0.730659100 C5 C 0.714425520 0.336136560 0.840325030 C6 C 0.688471720 0.294773920 0.971202470 C7 C 0.746907450 0.234283120 0.985192380 C8 C 0.961077150 0.166301980 0.727768770 C9 C 0.932893880 0.227530060 0.656519080 C10 C 0.984071090 0.246531020 0.524151770 C11 C 1.065313580 0.205579440 0.456959640 C12 C 1.094104910 0.143889730 0.528022840 C13 C 1.037816180 0.126127610 0.667353430 C14 C 0.975571590 0.287912460 0.846106870 C15 C 0.945314400 0.171409050 0.984931390 C16 C 1.008057260 0.260256300 0.985565730 C17 C 1.103421930 0.468327160 0.848540290 C18 C 1.134387060 0.586531030 0.708380570 C19 C 1.065543300 0.485855080 0.713747260 C20 C 0.812437550 -0.048532340 1.043549100 C21 C 0.845418820 -0.034606950 1.105835560 C22 C 0.784730790 -0.200307430 1.255861300 C23 C 0.688804040 -0.386697840 1.350359100 C24 C 0.655107490 -0.401850270 1.288461640 C25 C 0.721861770 -0.222934560 1.129711830 C26 C 0.562053470 -0.583087760 1.380984950 C27 C 0.494593030 -0.762710340 1.539202980 C28 C 0.624332020 -0.559084990 1.502931260 C29 C 1.226912650 0.787938880 0.576293420 C30 C 1.296412520 0.890717680 0.568746210 C31 C 1.169894520 0.565901650 0.842629670 C32 C 0.610250110 0.313939420 1.076729940 C33 C 0.551262000 0.373959240 1.064725950 C34 C 0.658015610 0.394183950 0.827530320 C35 C 1.172894730 0.104577410 0.462011310 C36 C 1.229781200 0.121436240 0.323409400 C37 C 1.119684750 0.222385040 0.323131810 H1 H 0.812603470 0.348771120 0.634210090 H2 H 0.728623350 0.202801470 1.082073960 H3 H 0.964387280 0.292280200 0.468376340 H4 H 1.058222680 0.080304070 0.721962060 H5 H 0.987102380 0.176074320 1.088332050 H6 H 1.087352130 0.571615760 0.610323200 H7 H 0.807745940 -0.193809180 1.305409470 H8 H 0.698000990 -0.231401540 1.081566560 H9 H 1.153013030 0.489518660 0.941569070 H10 H 1.250687860 0.877264650 0.471358100 H11 H 0.536253310 -0.595987470 1.336052250 H12 H 0.643305490 -0.561489350 1.558472790 H13 H 0.487749650 -0.857930990 1.700818040 H14 H 1.307345620 0.832053010 0.708851080 H15 H 1.235181610 0.195620800 0.164414230 H16 H 1.103424470 0.267435040 0.262514560 H17 H 1.194930810 0.058569940 0.513974160 H18 H 0.541653590 0.453719750 0.922127540 H19 H 0.672113860 0.427936240 0.733744880 H20 H 0.590314270 0.283508800 1.174550740 N1 N 1.259132340 0.761799210 0.712133440 N2 N 0.534499920 -0.732410960 1.589166260 N3 N 0.582576210 0.411117520 0.932403610 N4 N 1.195752220 0.182895980 0.262479400 O1 O 0.411275900 -0.929868140 1.631286530 O2 O 1.379479930 1.066663540 0.459450880 O3 O 0.480989370 0.395782330 1.150244500 O4 O 1.300304450 0.090856470 0.255099650 #END data_SH1_00142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.944 _cell_length_b 23.9172 _cell_length_c 15.1329 _cell_angle_alpha 90.0 _cell_angle_beta 150.2024 _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 0.220229730 0.178738780 0.653647630 C2 C 0.107688310 0.166264850 0.611907570 C3 C 0.167967220 0.124813930 0.733618700 C4 C 0.085647180 0.107511480 0.719956480 C5 C -0.059880340 0.130593770 0.585011690 C6 C -0.121279140 0.172331090 0.462044520 C7 C -0.030062240 0.189151150 0.482054360 C8 C 0.351194810 0.139985380 0.812175090 C9 C 0.317078280 0.108724780 0.856256760 C10 C 0.418995300 0.071545280 0.994123650 C11 C 0.558985100 0.063828080 1.094010800 C12 C 0.594098760 0.095144260 1.050410670 C13 C 0.482932690 0.133789170 0.903954850 C14 C 0.156841910 0.168160020 0.495703480 C15 C 0.164693290 0.218560250 0.451350670 C16 C 0.113879490 0.218419250 0.313907840 C17 C 0.053187700 0.168287570 0.214759020 C18 C 0.044936680 0.117401260 0.258643220 C19 C 0.099944960 0.119747430 0.404606060 C20 C 0.265167210 0.240553800 0.694789850 C21 C 0.231019560 0.262890130 0.573253880 C22 C 0.262151330 0.317523340 0.586424900 C23 C 0.328424340 0.352276560 0.720658680 C24 C 0.363108360 0.330085560 0.843451580 C25 C 0.328142060 0.272262800 0.824008230 C26 C 0.427269670 0.364105350 0.972957310 C27 C 0.462854870 0.421738550 0.994346790 C28 C 0.362270100 0.407849750 0.740016920 C29 C -0.014036840 0.069074000 0.161779280 C30 C -0.069331030 0.065933700 0.016099880 C31 C 0.000181580 0.165760320 0.074426030 C32 C -0.262345640 0.194413060 0.331822700 C33 C -0.354759250 0.178193270 0.309847770 C34 C -0.148050500 0.114611110 0.565096230 C35 C 0.730011120 0.087357380 1.148010060 C36 C 0.842013960 0.049094110 1.294175230 C37 C 0.666223250 0.026768910 1.234819000 H1 H 0.128370420 0.076434270 0.809724580 H2 H -0.074016560 0.220235590 0.391546150 H3 H 0.396090380 0.047554440 1.029922660 H4 H 0.507162680 0.157506500 0.869510150 H5 H 0.118514790 0.255719200 0.277914180 H6 H 0.094680680 0.082203000 0.439239530 H7 H 0.237592830 0.335310720 0.496775480 H8 H 0.353241200 0.254990070 0.914415770 H9 H 0.001998390 0.201653290 0.032604950 H10 H -0.020679470 0.030973920 0.193357740 H11 H 0.453527150 0.348004070 1.065014220 H12 H 0.340246920 0.427827820 0.654405040 H13 H 0.448974620 0.480239270 0.880690950 H14 H -0.094909490 0.116556700 -0.119133490 H15 H 0.874862690 -0.006885750 1.429407010 H16 H 0.649497000 0.001728930 1.276469890 H17 H 0.757255620 0.110454760 1.116659010 H18 H -0.348372210 0.125069600 0.423319350 H19 H -0.111231150 0.083794880 0.650787270 H20 H -0.309087270 0.225500630 0.239631880 N1 N -0.056329050 0.118027530 -0.016533380 N2 N 0.424575790 0.439575390 0.867487820 N3 N -0.284563670 0.137020810 0.436936170 N4 N 0.796973690 0.020356260 1.326488030 O1 O 0.519187940 0.455541160 1.102943210 O2 O -0.123433760 0.025903240 -0.078301030 O3 O -0.480059460 0.194699850 0.200604330 O4 O 0.965054080 0.038811760 1.389190330 #END data_SH1_00143 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 25.1878 _cell_length_b 25.1878 _cell_length_c 33.4213 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374055080 0.131347100 0.572304760 C2 C 0.418346740 0.111614510 0.544546490 C3 C 0.404085510 0.120558490 0.503218880 C4 C 0.438086840 0.105845870 0.473370560 C5 C 0.487642360 0.081647100 0.483267070 C6 C 0.502265880 0.072522150 0.524795500 C7 C 0.465057390 0.088748900 0.555118160 C8 C 0.332983100 0.152510460 0.542415540 C9 C 0.351816130 0.145603640 0.501914010 C10 C 0.321236550 0.161837430 0.470454040 C11 C 0.270712460 0.185600150 0.477854090 C12 C 0.251497250 0.192679600 0.518537990 C13 C 0.285221370 0.174904200 0.550630320 C14 C 0.352051800 0.087936290 0.599882100 C15 C 0.357702190 0.103462730 0.641280680 C16 C 0.340570060 0.070393800 0.670991070 C17 C 0.317116740 0.020557080 0.660879040 C18 C 0.311296280 0.004665970 0.619277780 C19 C 0.329983610 0.040925080 0.589107160 C20 C 0.392853560 0.173327380 0.602375610 C21 C 0.382688320 0.155749830 0.642807680 C22 C 0.396430000 0.187284470 0.674405890 C23 C 0.420829500 0.237558250 0.667219650 C24 C 0.431181930 0.255513110 0.626607490 C25 C 0.415944720 0.220816780 0.594362480 C26 C 0.454838360 0.304270470 0.619979580 C27 C 0.470280590 0.339335260 0.651680400 C28 C 0.435562060 0.271065630 0.698062080 C29 C 0.288522920 -0.043684890 0.609810550 C30 C 0.269699940 -0.080288680 0.639416150 C31 C 0.299083700 -0.014444170 0.689718210 C32 C 0.550353830 0.049051230 0.534052840 C33 C 0.587886410 0.032637500 0.504293490 C34 C 0.523552160 0.065970510 0.454280660 C35 C 0.202507300 0.215743370 0.525374100 C36 C 0.168395510 0.233674180 0.493826990 C37 C 0.238130570 0.202750810 0.447158910 H1 H 0.428312360 0.112127250 0.442096820 H2 H 0.475292530 0.082259490 0.586251650 H3 H 0.334472380 0.157099940 0.439754530 H4 H 0.271545030 0.179858710 0.581167500 H5 H 0.344360440 0.081123520 0.702314620 H6 H 0.325975140 0.029741550 0.557921420 H7 H 0.389222470 0.174999600 0.705056890 H8 H 0.423352960 0.233551390 0.563875880 H9 H 0.301831800 -0.005843780 0.721420980 H10 H 0.284001630 -0.055889810 0.578942080 H11 H 0.462719300 0.318008920 0.589869720 H12 H 0.429347200 0.260887420 0.729216470 H13 H 0.469124910 0.342429670 0.713200920 H14 H 0.264082110 -0.086463500 0.700664820 H15 H 0.167181180 0.237416060 0.432327450 H16 H 0.249269240 0.199033820 0.415965250 H17 H 0.187834230 0.221195650 0.555538820 H18 H 0.595949630 0.031936070 0.443024790 H19 H 0.515921960 0.071248090 0.422618740 H20 H 0.561623020 0.042082590 0.564864730 N1 N 0.277178380 -0.061068900 0.679344770 N2 N 0.458457820 0.318143010 0.690428170 N3 N 0.569885500 0.043293720 0.464451900 N4 N 0.190790120 0.224975660 0.454993660 O1 O 0.491289490 0.382960020 0.649447720 O2 O 0.249087010 -0.123740460 0.634638340 O3 O 0.631213990 0.011687110 0.508884930 O4 O 0.124676190 0.254441240 0.496245830 #END data_SH1_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.7863 _cell_length_b 14.6488 _cell_length_c 28.0908 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578192820 0.672422890 0.120569690 C2 C 0.485401120 0.658406940 0.097290900 C3 C 0.495808980 0.638428720 0.047221450 C4 C 0.421264570 0.623515490 0.019571530 C5 C 0.333299700 0.627804020 0.040426500 C6 C 0.322300510 0.647872300 0.090795710 C7 C 0.402973980 0.663042850 0.118373020 C8 C 0.642690500 0.658317640 0.078447940 C9 C 0.592122590 0.638367960 0.035683830 C10 C 0.636579430 0.623376660 -0.006220450 C11 C 0.733032120 0.627537770 -0.007453660 C12 C 0.784378080 0.647581450 0.035445830 C13 C 0.734336590 0.662855910 0.078678110 C14 C 0.588551060 0.766012720 0.144427610 C15 C 0.610050070 0.755133710 0.194279590 C16 C 0.622210630 0.830258890 0.222367320 C17 C 0.613566730 0.919291980 0.202180620 C18 C 0.591947140 0.930768750 0.152033460 C19 C 0.579786600 0.849451770 0.123977840 C20 C 0.596107060 0.606943170 0.162116390 C21 C 0.614673640 0.657729890 0.205111550 C22 C 0.632544270 0.612506210 0.246584520 C23 C 0.632733570 0.515037770 0.247142540 C24 C 0.614108440 0.463464950 0.204007570 C25 C 0.595698440 0.514340440 0.161246150 C26 C 0.614448580 0.369081330 0.204939520 C27 C 0.632611020 0.317271210 0.247146310 C28 C 0.650359520 0.465771070 0.288100680 C29 C 0.583736280 1.017301950 0.132838660 C30 C 0.595586060 1.099012680 0.160191930 C31 C 0.625174760 0.997667110 0.228937170 C32 C 0.236801420 0.651875300 0.110636260 C33 C 0.155743420 0.636980340 0.083766160 C34 C 0.255548110 0.613301280 0.014129870 C35 C 0.877774650 0.651443130 0.033861910 C36 C 0.928744060 0.636441250 -0.008820570 C37 C 0.781493630 0.612942020 -0.048866880 H1 H 0.427255500 0.608387140 -0.018121940 H2 H 0.396079260 0.678090360 0.155994720 H3 H 0.600175750 0.608264850 -0.038834600 H4 H 0.771491900 0.677896280 0.111021570 H5 H 0.638397800 0.823935020 0.259910570 H6 H 0.563625730 0.856683700 0.086513810 H7 H 0.646696250 0.649055310 0.279359520 H8 H 0.581671930 0.477025870 0.128734920 H9 H 0.641398980 0.995508620 0.266540790 H10 H 0.567670100 1.026596740 0.095556170 H11 H 0.600669770 0.330043950 0.173033730 H12 H 0.664907490 0.498586700 0.321816480 H13 H 0.663050490 0.338564540 0.317759160 H14 H 0.625253770 1.137597020 0.228875890 H15 H 0.907166230 0.606501520 -0.079484890 H16 H 0.748777570 0.597623360 -0.082450360 H17 H 0.916633720 0.666309560 0.065587480 H18 H 0.117071740 0.607047940 0.015148970 H19 H 0.257417520 0.597958850 -0.023596120 H20 H 0.227865450 0.666757290 0.148088270 N1 N 0.616643550 1.080561820 0.209010800 N2 N 0.650079620 0.374094720 0.287594840 N3 N 0.173655270 0.617764650 0.034680080 N4 N 0.872222220 0.617270920 -0.048990130 O1 O 0.634729140 0.234450850 0.252192090 O2 O 0.590019780 1.178411490 0.147193720 O3 O 0.077258840 0.638754310 0.097348910 O4 O 1.010662350 0.638101340 -0.014450890 #END data_SH1_00145 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 25.1778 _cell_length_b 25.1778 _cell_length_c 33.1301 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.131121110 0.371846430 0.321621360 C2 C -0.172181090 0.350164110 0.351586090 C3 C -0.153870720 0.357549330 0.392534580 C4 C -0.184526480 0.340968530 0.424132900 C5 C -0.234612910 0.316369820 0.416434830 C6 C -0.253302500 0.308806300 0.375300820 C7 C -0.219518180 0.326975610 0.343078680 C8 C -0.087413010 0.392397890 0.349831190 C9 C -0.101966060 0.383413640 0.391460190 C10 C -0.068491620 0.398791390 0.421730520 C11 C -0.019197110 0.423722680 0.411973550 C12 C -0.004283960 0.432893880 0.370143510 C13 C -0.040936980 0.415949360 0.339380130 C14 C -0.111366980 0.330018500 0.291501590 C15 C -0.121447290 0.347245450 0.250613890 C16 C -0.106917130 0.315767000 0.218899460 C17 C -0.081780590 0.265900480 0.226417300 C18 C -0.071504760 0.248303020 0.267489470 C19 C -0.087584770 0.282924480 0.299839140 C20 C -0.153538280 0.414805230 0.293566810 C21 C -0.147272030 0.399162450 0.251878440 C22 C -0.164651950 0.431830340 0.221725400 C23 C -0.188974060 0.481365590 0.231663000 C24 C -0.195414030 0.497374570 0.273553000 C25 C -0.176431300 0.461543000 0.304187870 C26 C -0.219030280 0.545430660 0.282847100 C27 C -0.238167280 0.581603450 0.252780710 C28 C -0.207293410 0.515956060 0.202378140 C29 C -0.047133430 0.199938500 0.274436940 C30 C -0.030855570 0.164950180 0.242638480 C31 C -0.066235340 0.232467610 0.195476510 C32 C -0.301870500 0.284932210 0.368178930 C33 C -0.336032830 0.266594990 0.399848770 C34 C -0.267246170 0.298830530 0.447252540 C35 C 0.043548040 0.457076000 0.361024420 C36 C 0.080529860 0.474206150 0.391221220 C37 C 0.016183180 0.440084100 0.441382570 H1 H -0.171678220 0.346053300 0.455166200 H2 H -0.232808580 0.321668980 0.312207720 H3 H -0.078493210 0.392496660 0.453237200 H4 H -0.030482630 0.422461430 0.308016700 H5 H -0.114046020 0.327791850 0.187908040 H6 H -0.080245910 0.270455620 0.330667670 H7 H -0.160413760 0.421003470 0.190177800 H8 H -0.180892870 0.472823240 0.335593440 H9 H -0.072332900 0.242397810 0.163988440 H10 H -0.039300850 0.186470990 0.304890390 H11 H -0.224016090 0.557722850 0.313927290 H12 H -0.204126790 0.507240410 0.170436500 H13 H -0.243333790 0.587391790 0.190949370 H14 H -0.031411240 0.161535400 0.180582230 H15 H 0.087959970 0.475293150 0.453070460 H16 H 0.008308970 0.434823530 0.473290660 H17 H 0.055027340 0.464086330 0.329990410 H18 H -0.337815470 0.263093260 0.461889520 H19 H -0.256482520 0.302858700 0.478774570 H20 H -0.316152540 0.279115050 0.337678870 N1 N -0.042662080 0.185774670 0.203429880 N2 N -0.230024300 0.562301740 0.212596020 N3 N -0.314168820 0.275819760 0.439130650 N4 N 0.062280210 0.463443090 0.431333640 O1 O -0.259517760 0.624764200 0.257370320 O2 O -0.009187450 0.121650830 0.245123680 O3 O -0.379413340 0.245118260 0.397206210 O4 O 0.123588680 0.495811080 0.386789160 #END data_SH1_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 18.2092 _cell_length_b 13.3285 _cell_length_c 23.5781 _cell_angle_alpha 90.0 _cell_angle_beta 147.9713 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422250170 0.350776840 0.280724420 C2 C 0.296757300 0.282690070 0.208948160 C3 C 0.224259940 0.264186130 0.108908140 C4 C 0.108734200 0.205054790 0.032883490 C5 C 0.060296460 0.161824470 0.052906940 C6 C 0.132732980 0.180113160 0.153409880 C7 C 0.253907720 0.242933500 0.230873820 C8 C 0.413664240 0.369174630 0.210988280 C9 C 0.295850890 0.317137870 0.110159940 C10 C 0.268783970 0.323428870 0.035684900 C11 C 0.357439670 0.381578410 0.058115500 C12 C 0.476206380 0.434157290 0.159422730 C13 C 0.500198800 0.425132430 0.235175050 C14 C 0.418863740 0.447669970 0.313565890 C15 C 0.541294030 0.454970750 0.428703320 C16 C 0.559290740 0.535894640 0.475263760 C17 C 0.456626820 0.612944380 0.409573430 C18 C 0.333143160 0.606108140 0.293635780 C19 C 0.319096060 0.519336680 0.248540490 C20 C 0.559709230 0.303550550 0.389400760 C21 C 0.627536440 0.366719650 0.475139850 C22 C 0.752091920 0.338602160 0.579078510 C23 C 0.814548010 0.246664700 0.602305740 C24 C 0.746891990 0.182704440 0.516428360 C25 C 0.615815200 0.215717530 0.408307200 C26 C 0.808267690 0.093808060 0.539802300 C27 C 0.938637230 0.059711440 0.646878290 C28 C 0.940426790 0.214532320 0.705986290 C29 C 0.234354370 0.681148310 0.230752640 C30 C 0.246517920 0.768039730 0.274169450 C31 C 0.469516650 0.696482070 0.452397840 C32 C 0.084940100 0.137891310 0.171987790 C33 C -0.035437050 0.075192220 0.095874300 C34 C -0.056028180 0.101422130 -0.021173710 C35 C 0.561417540 0.490263230 0.180344670 C36 C 0.539199270 0.500128850 0.105959940 C37 C 0.334944240 0.390553720 -0.014315810 H1 H 0.052421840 0.190001860 -0.042906530 H2 H 0.309257250 0.257392900 0.306284420 H3 H 0.180967140 0.285058470 -0.040652150 H4 H 0.588275640 0.463829190 0.311150560 H5 H 0.650315020 0.543157010 0.561550700 H6 H 0.227677540 0.512955930 0.162225710 H7 H 0.805154970 0.384708730 0.644924990 H8 H 0.563855840 0.168987220 0.343232680 H9 H 0.558075660 0.707708110 0.537884850 H10 H 0.142077260 0.676790180 0.144387500 H11 H 0.758781250 0.045655710 0.476481260 H12 H 0.998006630 0.257437180 0.774798630 H13 H 1.088991140 0.104728780 0.801684570 H14 H 0.381598350 0.828750260 0.420732710 H15 H 0.402778330 0.451928900 -0.044616930 H16 H 0.248994350 0.353959610 -0.091689980 H17 H 0.650082980 0.529687980 0.255494070 H18 H -0.184562950 0.017591000 -0.054925210 H19 H -0.116268000 0.083840760 -0.098096690 H20 H 0.138089990 0.151025390 0.246521360 N1 N 0.371311820 0.767823230 0.388680290 N2 N 0.996768310 0.127687190 0.725499810 N3 N -0.099261620 0.061745300 -0.000205480 N4 N 0.420048220 0.445757900 0.008912980 O1 O 1.002294030 -0.016804940 0.676944520 O2 O 0.166551600 0.838507790 0.226894340 O3 O -0.086913620 0.034130610 0.103429500 O4 O 0.606963540 0.547242490 0.115606930 #END data_SH1_00147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.1361 _cell_length_b 29.6276 _cell_length_c 8.5448 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368273770 0.115120230 0.750881330 C2 C 0.358954290 0.080446130 0.880830640 C3 C 0.377121520 0.036609200 0.834360150 C4 C 0.372539590 0.000646430 0.933332300 C5 C 0.349746060 0.006662100 1.082497810 C6 C 0.331375750 0.050684040 1.130070410 C7 C 0.337101420 0.087478330 1.021546620 C8 C 0.393699380 0.086402220 0.625255720 C9 C 0.398400070 0.040256830 0.677867600 C10 C 0.420110410 0.008801900 0.583486740 C11 C 0.438065250 0.021805220 0.433017110 C12 C 0.433461690 0.068187160 0.379278760 C13 C 0.410298340 0.100027620 0.483125830 C14 C 0.321099140 0.138162840 0.692673230 C15 C 0.324826160 0.186508010 0.711420160 C16 C 0.286658520 0.213667900 0.666745140 C17 C 0.243212640 0.194011030 0.601604740 C18 C 0.239200560 0.145380020 0.582374510 C19 C 0.280433530 0.118255770 0.631281590 C20 C 0.399342820 0.155470280 0.804809560 C21 C 0.372736780 0.197105950 0.780090480 C22 C 0.393765080 0.237361390 0.820267680 C23 C 0.442050250 0.237997850 0.886645950 C24 C 0.469050990 0.196227730 0.911864200 C25 C 0.445267520 0.154719480 0.867531510 C26 C 0.515792400 0.197221920 0.976249130 C27 C 0.540055970 0.238192180 1.021102680 C28 C 0.465095190 0.277755090 0.929485090 C29 C 0.196961830 0.126688230 0.519149360 C30 C 0.155555530 0.153129960 0.469826860 C31 C 0.203482930 0.219880020 0.554387160 C32 C 0.309355620 0.056141700 1.274787220 C33 C 0.303327700 0.019931810 1.384332760 C34 C 0.344134660 -0.028544180 1.187259600 C35 C 0.450978340 0.080425350 0.233346290 C36 C 0.474130480 0.049218860 0.128389790 C37 C 0.460344370 -0.008618560 0.332716500 H1 H 0.385880200 -0.032625070 0.901210530 H2 H 0.323623510 0.120552500 1.055033120 H3 H 0.424089740 -0.026074480 0.620256350 H4 H 0.406542340 0.134768790 0.445023620 H5 H 0.288538110 0.250073890 0.679599890 H6 H 0.278099560 0.081924470 0.617840320 H7 H 0.374556530 0.269102150 0.802896440 H8 H 0.464849120 0.123236970 0.885464750 H9 H 0.203298020 0.256341730 0.564411010 H10 H 0.193602630 0.090533200 0.504324060 H11 H 0.536204990 0.166326290 0.995510390 H12 H 0.447703850 0.310410530 0.914877770 H13 H 0.527139120 0.306630080 1.022757960 H14 H 0.134144490 0.219688250 0.459212100 H15 H 0.493164840 -0.017958770 0.119094370 H16 H 0.465304270 -0.043833240 0.363167270 H17 H 0.447735010 0.114856170 0.192227660 H18 H 0.318587310 -0.047893730 1.402813680 H19 H 0.356736410 -0.062448520 1.161516950 H20 H 0.295560080 0.088763300 1.311337830 N1 N 0.163071220 0.200482080 0.493472900 N2 N 0.510542680 0.277352440 0.991704350 N3 N 0.322542380 -0.021915670 1.326811070 N4 N 0.476901340 0.004552340 0.191810710 O1 O 0.580928900 0.243163290 1.078568780 O2 O 0.116640510 0.140449520 0.412899690 O3 O 0.284622260 0.020747100 1.514377980 O4 O 0.490868850 0.056110770 -0.002180910 #END data_SH1_00148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.1013 _cell_length_b 23.2293 _cell_length_c 15.7739 _cell_angle_alpha 90.0 _cell_angle_beta 91.349 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.848595700 0.179181680 0.501795590 C2 C 0.972201380 0.176822260 0.569491200 C3 C 0.932648460 0.138520360 0.637421690 C4 C 1.027578730 0.130077540 0.704636240 C5 C 1.165674210 0.159273030 0.707280160 C6 C 1.206236000 0.197885810 0.639137600 C7 C 1.102362700 0.205300370 0.569757440 C8 C 0.734247760 0.138140860 0.538325520 C9 C 0.786945900 0.114831430 0.618335400 C10 C 0.701854710 0.077118420 0.661965250 C11 C 0.560974760 0.060951100 0.628054920 C12 C 0.507210380 0.084237040 0.547563420 C13 C 0.601064610 0.123811520 0.504098220 C14 C 0.789289390 0.240145890 0.486052060 C15 C 0.803997920 0.255736520 0.397987280 C16 C 0.757732950 0.308525670 0.370087540 C17 C 0.694942880 0.348042100 0.428362710 C18 C 0.679780090 0.332646790 0.517089050 C19 C 0.730221340 0.276520080 0.543282890 C20 C 0.898685390 0.161617790 0.413312580 C21 C 0.870989860 0.207651910 0.353446810 C22 C 0.907502910 0.201030650 0.270512880 C23 C 0.973015390 0.148484180 0.243505890 C24 C 1.001214740 0.101963690 0.303399500 C25 C 0.960697160 0.111088130 0.390039970 C26 C 1.064729120 0.051251240 0.276583020 C27 C 1.105802820 0.041383060 0.190643140 C28 C 1.012195070 0.139455230 0.160378510 C29 C 0.618806290 0.371235560 0.572999180 C30 C 0.568007760 0.427274340 0.548113410 C31 C 0.646270090 0.402014040 0.403597970 C32 C 1.340243830 0.225953930 0.642326380 C33 C 1.445017950 0.219120600 0.710836240 C34 C 1.265920750 0.152335000 0.773744190 C35 C 0.370609620 0.068292210 0.515284180 C36 C 0.275672090 0.028974900 0.557618690 C37 C 0.470298080 0.022964330 0.669499690 H1 H 1.000484090 0.101535350 0.756458430 H2 H 1.130741980 0.233928850 0.518370410 H3 H 0.738901780 0.058998330 0.722184770 H4 H 0.562790430 0.141616080 0.443989510 H5 H 0.767561720 0.321280000 0.304267780 H6 H 0.719806640 0.264293220 0.609213250 H7 H 0.887844460 0.234949530 0.224298710 H8 H 0.980891440 0.076866130 0.435594350 H9 H 0.653299130 0.417048630 0.338785150 H10 H 0.607012060 0.360201320 0.639164970 H11 H 1.086187730 0.016359430 0.320647450 H12 H 0.995193840 0.171759000 0.111562310 H13 H 1.102044160 0.083349920 0.075726900 H14 H 0.552282490 0.477765030 0.441094440 H15 H 0.272588540 -0.019336420 0.666908760 H16 H 0.501501710 0.003557130 0.729747800 H17 H 0.329558620 0.085372850 0.455430140 H18 H 1.467795750 0.175011440 0.823513720 H19 H 1.244805480 0.124420520 0.827137140 H20 H 1.371507350 0.254782640 0.591938400 N1 N 0.587634150 0.438317540 0.459786230 N2 N 1.073680290 0.089589630 0.136742180 N3 N 1.395032730 0.180349560 0.774580470 N4 N 0.338290660 0.008510390 0.636112980 O1 O 1.162169880 -0.001293700 0.159891370 O2 O 0.512778810 0.464674090 0.591540930 O3 O 1.565778150 0.241492810 0.720399350 O4 O 0.153785910 0.011889140 0.535388680 #END data_SH1_00149 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 23.0519 _cell_length_b 14.6743 _cell_length_c 32.2876 _cell_angle_alpha 90.0976 _cell_angle_beta 162.4755 _cell_angle_gamma 103.8453 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324378430 0.056603550 0.071528460 C2 C 0.203022330 -0.067278230 0.016312950 C3 C -0.143325640 -0.196295300 -0.216981630 C4 C -0.301957180 -0.320085430 -0.302014050 C5 C -0.123698500 -0.321065350 -0.159212370 C6 C 0.224934450 -0.191625930 0.075763730 C7 C 0.380570440 -0.064030930 0.157113830 C8 C 0.010359560 -0.015449350 -0.155134950 C9 C -0.261301510 -0.164563370 -0.321968460 C10 C -0.565695210 -0.249147250 -0.536716860 C11 C -0.613318790 -0.189370500 -0.594935340 C12 C -0.341048020 -0.039379090 -0.427909910 C13 C -0.025301630 0.045162370 -0.204068560 C14 C 0.559068510 0.209405790 0.253673980 C15 C 0.861540320 0.327188510 0.437812100 C16 C 1.105930430 0.472856290 0.618893020 C17 C 1.060485700 0.507768310 0.624866020 C18 C 0.756705520 0.389812600 0.440141380 C19 C 0.506884470 0.238177990 0.253298780 C20 C 0.525089230 0.099721500 0.171280960 C21 C 0.840738330 0.260024210 0.387363980 C22 C 1.059438060 0.322708290 0.506121380 C23 C 0.974201180 0.229017590 0.415530480 C24 C 0.656959440 0.067588920 0.198152560 C25 C 0.435325420 0.007110520 0.079739690 C26 C 0.576879290 -0.022135310 0.111963610 C27 C 0.794190570 0.035997620 0.227327690 C28 C 1.186003440 0.286417280 0.528443350 C29 C 0.715197200 0.424843410 0.447600910 C30 C 0.960979370 0.575048470 0.632082890 C31 C 1.299484250 0.653191510 0.803834890 C32 C 0.395269020 -0.193734110 0.212618560 C33 C 0.244625940 -0.319657520 0.134697820 C34 C -0.271768870 -0.443271430 -0.236331830 C35 C -0.389833460 0.017438250 -0.486063490 C36 C -0.702197700 -0.065001750 -0.707908930 C37 C -0.915983690 -0.270000500 -0.809634890 H1 H -0.561945840 -0.418418670 -0.476636840 H2 H 0.640428860 0.033508540 0.331895920 H3 H -0.773758350 -0.361456160 -0.665133790 H4 H 0.180609190 0.157231720 -0.077289360 H5 H 1.335424000 0.563379240 0.759348120 H6 H 0.278717740 0.148740270 0.114021960 H7 H 1.298084550 0.442792820 0.668779530 H8 H 0.197629300 -0.113034430 -0.082625150 H9 H 1.533144140 0.747940610 0.948484740 H10 H 0.490039270 0.337895930 0.310986790 H11 H 0.341414300 -0.142409880 -0.049671370 H12 H 1.427149800 0.405276410 0.691223230 H13 H 1.256055040 0.238633030 0.523102120 H14 H 1.426475710 0.789622680 0.936758850 H15 H -1.176259900 -0.270811100 -1.017371350 H16 H -1.132158440 -0.382514650 -0.944459150 H17 H -0.188840390 0.128942830 -0.363026090 H18 H -0.208504600 -0.531103400 -0.156137080 H19 H -0.530305940 -0.544391490 -0.408855520 H20 H 0.654799850 -0.097988310 0.387745140 N1 N 1.250080790 0.682785220 0.804978970 N2 N 1.099379300 0.195631380 0.439222510 N3 N -0.098054840 -0.441098660 -0.098222150 N4 N -0.953705480 -0.210967880 -0.859694110 O1 O 0.750416280 -0.031846890 0.168195730 O2 O 0.951815520 0.619061420 0.656942150 O3 O 0.369343340 -0.334159600 0.239270120 O4 O -0.773959010 -0.026664630 -0.778188070 #END data_SH1_00150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.1486 _cell_length_b 8.8439 _cell_length_c 25.0274 _cell_angle_alpha 90.0 _cell_angle_beta 92.4524 _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 0.344675830 0.971250100 0.426882360 C2 C 0.342388200 1.029590270 0.484416660 C3 C 0.296909710 1.007198080 0.503823830 C4 C 0.287302550 1.051384200 0.554435080 C5 C 0.322396970 1.119627070 0.587901530 C6 C 0.368250120 1.142520100 0.568642120 C7 C 0.376610950 1.093981820 0.515023740 C8 C 0.295650000 0.913162980 0.415510850 C9 C 0.268291120 0.935896670 0.461631910 C10 C 0.223325070 0.891980920 0.460112910 C11 C 0.203625520 0.823681370 0.412793580 C12 C 0.230951590 0.800441880 0.366219210 C13 C 0.278148680 0.848704910 0.369858410 C14 C 0.359194940 1.092759140 0.387279210 C15 C 0.399947910 1.045453050 0.360944660 C16 C 0.418811580 1.137361590 0.323905650 C17 C 0.398039470 1.279991710 0.311440230 C18 C 0.357017080 1.328351170 0.337781890 C19 C 0.338493480 1.227395560 0.376498800 C20 C 0.381478470 0.849487290 0.420334630 C21 C 0.413593950 0.896491590 0.381187020 C22 C 0.449320180 0.804350010 0.369159420 C23 C 0.454684250 0.661773770 0.395460370 C24 C 0.422495220 0.613708890 0.434903880 C25 C 0.385442370 0.714899450 0.446138300 C26 C 0.428007610 0.475407590 0.460148060 C27 C 0.464661770 0.373208990 0.449498800 C28 C 0.490203000 0.564073130 0.384849900 C29 C 0.337169700 1.466703040 0.325413230 C30 C 0.355108540 1.568682220 0.287005530 C31 C 0.415661920 1.377466350 0.274286220 C32 C 0.401987120 1.208736040 0.601378580 C33 C 0.394314270 1.257765020 0.654839530 C34 C 0.314583500 1.166496560 0.639438720 C35 C 0.211538230 0.734177260 0.320592740 C36 C 0.164639100 0.685430210 0.316221830 C37 C 0.158312270 0.777094370 0.409043450 H1 H 0.253421420 1.035827130 0.569961390 H2 H 0.410604700 1.110142520 0.499983840 H3 H 0.202042270 0.907793640 0.494213450 H4 H 0.299051150 0.832285660 0.335516490 H5 H 0.449409080 1.104466510 0.303564820 H6 H 0.307915700 1.261572230 0.396549000 H7 H 0.473910850 0.837021540 0.339909030 H8 H 0.361100700 0.680935290 0.475436920 H9 H 0.446096410 1.350604430 0.252767650 H10 H 0.306631410 1.503763480 0.344785730 H11 H 0.404243490 0.438557530 0.489567510 H12 H 0.515742140 0.590709790 0.356070240 H13 H 0.520542020 0.359783470 0.402185320 H14 H 0.408551680 1.581663980 0.236077210 H15 H 0.107458160 0.679384120 0.361628760 H16 H 0.135475140 0.790034930 0.441784450 H17 H 0.231575380 0.716367020 0.285708580 H18 H 0.342212260 1.264368700 0.707735910 H19 H 0.281470270 1.153830280 0.657029260 H20 H 0.436227660 1.226287100 0.587435510 N1 N 0.395408540 1.510972470 0.263343050 N2 N 0.494419610 0.430629720 0.410200280 N3 N 0.348240290 1.230379880 0.670036170 N4 N 0.140682360 0.713146350 0.364025960 O1 O 0.472909410 0.249188940 0.469166700 O2 O 0.340622980 1.692735900 0.272955130 O3 O 0.421264130 1.317145960 0.687164890 O4 O 0.143929280 0.626045080 0.278282530 #END data_SH1_00151 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.491 _cell_length_b 22.6857 _cell_length_c 13.8067 _cell_angle_alpha 90.0 _cell_angle_beta 106.5119 _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 0.107332120 0.692356720 0.845429090 C2 C 0.230138660 0.726388520 0.921017580 C3 C 0.243300660 0.706900180 1.022838580 C4 C 0.346524920 0.731580920 1.102298250 C5 C 0.440976990 0.776618520 1.084083050 C6 C 0.428373010 0.796455250 0.981806090 C7 C 0.317871680 0.769043260 0.900726460 C8 C 0.051779680 0.651359490 0.914958710 C9 C 0.134092350 0.660954690 1.019128280 C10 C 0.102386610 0.628865770 1.094001960 C11 C -0.012256560 0.585924140 1.068676660 C12 C -0.095569470 0.576026210 0.963998390 C13 C -0.057879870 0.610979810 0.887958630 C14 C -0.012852410 0.732417010 0.780324130 C15 C -0.026963920 0.723202100 0.674440090 C16 C -0.128194870 0.754589080 0.602916190 C17 C -0.219647210 0.796412200 0.633429560 C18 C -0.206071680 0.805918800 0.739860850 C19 C -0.097738070 0.771746370 0.812222670 C20 C 0.160299620 0.659267320 0.765415370 C21 C 0.079066730 0.678411560 0.665310840 C22 C 0.108846630 0.654458280 0.582504530 C23 C 0.220436100 0.610529440 0.595534250 C24 C 0.302643470 0.591042400 0.696054350 C25 C 0.267047840 0.617645500 0.780809260 C26 C 0.410506010 0.548475580 0.707830950 C27 C 0.447479380 0.521503380 0.624410420 C28 C 0.255155120 0.584810050 0.514433990 C29 C -0.295190950 0.846527570 0.768599090 C30 C -0.403592710 0.880941790 0.697696180 C31 C -0.323921380 0.829368330 0.564295230 C32 C 0.520385150 0.840107260 0.964999840 C33 C 0.630978840 0.867901550 1.044709330 C34 C 0.547328510 0.803122880 1.161635500 C35 C -0.206371510 0.534325590 0.940292840 C36 C -0.245454410 0.499127200 1.014912600 C37 C -0.049000600 0.552214040 1.141363340 H1 H 0.358636740 0.717724160 1.179485040 H2 H 0.306885590 0.783274120 0.823952600 H3 H 0.162580600 0.635228450 1.172821800 H4 H -0.118837110 0.604206150 0.809487610 H5 H -0.140962520 0.748492960 0.522903850 H6 H -0.086045590 0.778248310 0.891933970 H7 H 0.049409010 0.668077010 0.506511560 H8 H 0.327209640 0.603653700 0.856341990 H9 H -0.341512810 0.825138180 0.483542060 H10 H -0.285980790 0.853935400 0.847613430 H11 H 0.472336770 0.533661560 0.782313530 H12 H 0.199510250 0.596670150 0.436960180 H13 H 0.385395290 0.524989550 0.469080530 H14 H -0.484554830 0.892355740 0.543985280 H15 H -0.183546910 0.487635800 1.169107020 H16 H 0.007268850 0.556665730 1.221144100 H17 H -0.269044910 0.526614440 0.862623140 H18 H 0.712272740 0.864562980 1.199563940 H19 H 0.564384330 0.791075080 1.240083030 H20 H 0.511922400 0.855189830 0.889171520 N1 N -0.408470290 0.868403710 0.595142700 N2 N 0.360678480 0.543587130 0.528915230 N3 N 0.634672870 0.845392220 1.142300640 N4 N -0.157359490 0.512125020 1.115371660 O1 O 0.539876110 0.483787360 0.625630500 O2 O -0.487800400 0.917813450 0.714124320 O3 O 0.717817110 0.906591960 1.038977000 O4 O -0.340479630 0.461293460 1.002998950 #END data_SH1_00152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.1168 _cell_length_b 14.1436 _cell_length_c 24.9979 _cell_angle_alpha 90.0 _cell_angle_beta 38.5063 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291266870 1.125047850 0.750010990 C2 C 0.338209590 1.053746610 0.699254820 C3 C 0.375023800 1.058385060 0.608927090 C4 C 0.419880360 1.000529670 0.551843250 C5 C 0.430088860 0.935663130 0.581968110 C6 C 0.393217490 0.930601480 0.672787900 C7 C 0.346550560 0.993070260 0.730286210 C8 C 0.305206890 1.170888760 0.679023700 C9 C 0.354817330 1.130119370 0.596537900 C10 C 0.374708130 1.160898360 0.524147310 C11 C 0.346228380 1.233394430 0.530552420 C12 C 0.296271720 1.274757240 0.613355090 C13 C 0.277021970 1.239854150 0.687668410 C14 C 0.234210870 1.079196340 0.821005000 C15 C 0.201330840 1.119943380 0.903492500 C16 C 0.148824350 1.089145160 0.975888600 C17 C 0.126743230 1.016667330 0.969484490 C18 C 0.159593100 0.975331200 0.886679170 C19 C 0.214667830 1.010239350 0.812362450 C20 C 0.287448350 1.196351480 0.800762220 C21 C 0.233930600 1.191679190 0.891097750 C22 C 0.221702990 1.249513750 0.948181920 C23 C 0.262044240 1.314376330 0.918051430 C24 C 0.315995070 1.319476340 0.827224240 C25 C 0.326822720 1.257045880 0.769722380 C26 C 0.354769000 1.382540110 0.798721630 C27 C 0.344750870 1.445209550 0.854968420 C28 C 0.251899750 1.374523340 0.972956640 C29 C 0.137810850 0.905179960 0.881188320 C30 C 0.083101060 0.869532340 0.954419030 C31 C 0.073871410 0.982838710 1.040623520 C32 C 0.403478740 0.867518890 0.701288240 C33 C 0.449696210 0.804802660 0.645045990 C34 C 0.474839160 0.875472870 0.527067020 C35 C 0.269009110 1.344936790 0.618844180 C36 C 0.287535070 1.380571270 0.545617120 C37 C 0.364503190 1.267217370 0.459416470 H1 H 0.448158010 1.002633210 0.483677230 H2 H 0.318609570 0.990287210 0.798237850 H3 H 0.411883900 1.131433440 0.461432750 H4 H 0.239831580 1.269865420 0.749957980 H5 H 0.123282240 1.118591330 1.038605390 H6 H 0.239773090 0.980239150 0.750071290 H7 H 0.181812240 1.247384670 1.016353490 H8 H 0.366832100 1.259868400 0.701762300 H9 H 0.046539590 1.009576520 1.104773800 H10 H 0.161912750 0.873949090 0.819869430 H11 H 0.395047850 1.386900080 0.731255020 H12 H 0.212866170 1.375491340 1.041558850 H13 H 0.282838350 1.478617130 0.983513800 H14 H 0.015391250 0.890241900 1.085158180 H15 H 0.350566520 1.359822310 0.414885000 H16 H 0.401321980 1.240457870 0.395269530 H17 H 0.231793310 1.376193000 0.680159180 H18 H 0.516315750 0.771324290 0.516510660 H19 H 0.504402420 0.874474080 0.458471560 H20 H 0.376295780 0.863187380 0.768748280 N1 N 0.054160830 0.914600210 1.032710370 N2 N 0.290621400 1.434827330 0.942838460 N3 N 0.483433740 0.815151880 0.557182970 N4 N 0.336889400 1.335483390 0.467328170 O1 O 0.375601220 1.503389240 0.837247680 O2 O 0.059656880 0.808252170 0.957335050 O3 O 0.462816700 0.746604610 0.662766820 O4 O 0.267007290 1.441850210 0.542703940 #END data_SH1_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 25.9794 _cell_length_b 13.4826 _cell_length_c 22.2398 _cell_angle_alpha 90.0 _cell_angle_beta 130.8825 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317804110 0.653630140 0.765848070 C2 C 0.341052550 0.561952900 0.748334080 C3 C 0.309243900 0.560048720 0.665447770 C4 C 0.322956440 0.484325850 0.636964090 C5 C 0.368779240 0.407339030 0.689495190 C6 C 0.400986470 0.408764540 0.772991730 C7 C 0.384850810 0.490175130 0.800038930 C8 C 0.269325970 0.703864320 0.684115900 C9 C 0.265326850 0.646949090 0.626125860 C10 C 0.224779600 0.678598770 0.549059350 C11 C 0.186520220 0.768012360 0.526304480 C12 C 0.190290760 0.825682000 0.584345030 C13 C 0.233744580 0.789141030 0.664752760 C14 C 0.283983630 0.628165430 0.800199460 C15 C 0.319918950 0.675441570 0.876580730 C16 C 0.298209420 0.662517570 0.917806030 C17 C 0.239955500 0.602182840 0.884989370 C18 C 0.203529680 0.554373200 0.808142570 C19 C 0.228459640 0.570329110 0.767106410 C20 C 0.376870970 0.720524550 0.830754280 C21 C 0.376798670 0.731993410 0.895292020 C22 C 0.425370000 0.788941120 0.959639580 C23 C 0.476035720 0.836870820 0.962661400 C24 C 0.476428090 0.825669070 0.897927160 C25 C 0.424150040 0.764897220 0.831483060 C26 C 0.525732810 0.872400040 0.901453980 C27 C 0.578159000 0.933152490 0.967073470 C28 C 0.526388970 0.895334150 1.026317030 C29 C 0.147167410 0.496097160 0.776895070 C30 C 0.121609920 0.479350470 0.816851490 C31 C 0.215751050 0.586574470 0.924104930 C32 C 0.445281120 0.333831230 0.823357790 C33 C 0.461956060 0.252224270 0.797532340 C34 C 0.384485160 0.328940760 0.663881520 C35 C 0.153031770 0.912176300 0.561683490 C36 C 0.109519760 0.949706030 0.481961430 C37 C 0.144684550 0.803499440 0.449166600 H1 H 0.299728150 0.481176680 0.574962420 H2 H 0.408395390 0.492470960 0.862119770 H3 H 0.220888260 0.637203750 0.504367600 H4 H 0.237191560 0.831171010 0.708846610 H5 H 0.324308740 0.697206510 0.975287740 H6 H 0.201942670 0.535256770 0.709727250 H7 H 0.426432980 0.798738070 1.008884610 H8 H 0.423638290 0.755706630 0.782655320 H9 H 0.239733140 0.619294410 0.981584220 H10 H 0.119690170 0.460187800 0.719744030 H11 H 0.526483430 0.864546180 0.853592000 H12 H 0.529954690 0.907733710 1.077083760 H13 H 0.610120330 0.982214580 1.074453670 H14 H 0.143451570 0.518417690 0.920889860 H15 H 0.078750730 0.913286340 0.372790690 H16 H 0.138813470 0.765304060 0.402119310 H17 H 0.155474320 0.955649520 0.604415320 H18 H 0.438982840 0.200382840 0.695339650 H19 H 0.362845260 0.321951840 0.602715000 H20 H 0.469525510 0.334188210 0.885604770 N1 N 0.160823590 0.529451370 0.891821720 N2 N 0.573421880 0.939534960 1.027587920 N3 N 0.427770510 0.257527460 0.714614190 N4 N 0.109275250 0.887851080 0.429432220 O1 O 0.623996080 0.977714570 0.976626580 O2 O 0.072708930 0.429742780 0.795232190 O3 O 0.500053630 0.182370720 0.836308950 O4 O 0.074484900 1.024585340 0.455253840 #END data_SH1_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 53.7935 _cell_length_b 8.2879 _cell_length_c 24.3703 _cell_angle_alpha 90.0 _cell_angle_beta 141.7725 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111451180 0.884991240 0.653523360 C2 C 0.109450920 0.951837340 0.708675620 C3 C 0.070172740 0.923481510 0.663885080 C4 C 0.061855060 0.973650390 0.701631120 C5 C 0.092143570 1.054039510 0.785361840 C6 C 0.131745280 1.082992760 0.830833810 C7 C 0.138988260 1.027756120 0.788268790 C8 C 0.069123220 0.815447790 0.572462830 C9 C 0.045479540 0.839956160 0.580480300 C10 C 0.006652940 0.786919650 0.515176880 C11 C -0.010336640 0.707359980 0.439215060 C12 C 0.013278900 0.682268860 0.430690920 C13 C 0.054030840 0.740424780 0.501309370 C14 C 0.122406470 1.013039150 0.629621030 C15 C 0.158227260 0.965870140 0.662344780 C16 C 0.173322050 1.063180950 0.648250750 C17 C 0.153516390 1.211300240 0.601108740 C18 C 0.117449050 1.259555980 0.567972850 C19 C 0.102766250 1.152794100 0.584571860 C20 C 0.144831460 0.759642060 0.703358330 C21 C 0.171959780 0.810709050 0.707499590 C22 C 0.204023730 0.716310140 0.749200810 C23 C 0.210518770 0.567355130 0.788536820 C24 C 0.183340760 0.515173380 0.784629030 C25 C 0.150012600 0.618968130 0.739921880 C26 C 0.189908230 0.370703300 0.822952070 C27 C 0.222905230 0.265830710 0.867723690 C28 C 0.242476250 0.467125810 0.831579090 C29 C 0.098497980 1.403249320 0.522391120 C30 C 0.112662380 1.511049600 0.505240880 C31 C 0.167466120 1.314365090 0.584941010 C32 C 0.160861810 1.160974310 0.911898260 C33 C 0.154212860 1.216813620 0.955278810 C34 C 0.085374090 1.107391760 0.826590550 C35 C -0.003464120 0.605063290 0.356853550 C36 C -0.043958500 0.546368630 0.285914790 C37 C -0.049462070 0.651236330 0.371154730 H1 H 0.032592630 0.953816870 0.669346590 H2 H 0.168347880 1.048290340 0.821207120 H3 H -0.011738980 0.803835950 0.519609650 H4 H 0.072094410 0.722789570 0.496092180 H5 H 0.200182240 1.030512160 0.672150100 H6 H 0.075906410 1.186806340 0.560360410 H7 H 0.224839080 0.751936730 0.753224580 H8 H 0.129429100 0.582001810 0.736345460 H9 H 0.194106660 1.288002440 0.607200550 H10 H 0.071634480 1.440281830 0.497445590 H11 H 0.169861420 0.330749960 0.820419400 H12 H 0.264189770 0.496489810 0.837638790 H13 H 0.271351190 0.255008760 0.899406780 H14 H 0.158657880 1.527729210 0.528865570 H15 H -0.093353030 0.536096340 0.250918820 H16 H -0.069195740 0.664763010 0.372002980 H17 H 0.013852560 0.585781250 0.349859160 H18 H 0.109200700 1.221360350 0.935086490 H19 H 0.056773850 1.090922010 0.797490090 H20 H 0.190434000 1.183118720 0.946299660 N1 N 0.148227640 1.452962050 0.540401710 N2 N 0.247860990 0.327666690 0.868001120 N3 N 0.114422380 1.182691260 0.905370450 N4 N -0.064665370 0.576794420 0.300464440 O1 O 0.231649030 0.136470240 0.903760800 O2 O 0.098529850 1.640085700 0.466060130 O3 O 0.177469170 1.286554160 1.026302280 O4 O -0.061824520 0.476984410 0.218040880 #END data_SH1_00155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.0797 _cell_length_b 16.1022 _cell_length_c 23.3969 _cell_angle_alpha 90.0 _cell_angle_beta 120.1452 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150628660 0.752155310 0.651946310 C2 C 0.209578760 0.764165190 0.632583110 C3 C 0.180562410 0.811876840 0.572293330 C4 C 0.224112690 0.829852490 0.546125620 C5 C 0.298247170 0.801251610 0.578657670 C6 C 0.327830640 0.753202530 0.639356370 C7 C 0.279703960 0.735941380 0.664896370 C8 C 0.084857800 0.798099370 0.596277280 C9 C 0.104193150 0.832660690 0.550064320 C10 C 0.053385840 0.876317950 0.496433470 C11 C -0.018704240 0.887520410 0.486409790 C12 C -0.038559550 0.852913300 0.532713950 C13 C 0.016954010 0.807428730 0.588412490 C14 C 0.134718160 0.660621330 0.657968620 C15 C 0.147091580 0.643734860 0.723445430 C16 C 0.136114240 0.565583990 0.739518460 C17 C 0.112400990 0.500937660 0.691321490 C18 C 0.099831810 0.517474540 0.625319840 C19 C 0.112190760 0.600837390 0.610874360 C20 C 0.173380180 0.785739210 0.720965980 C21 C 0.170768300 0.720348120 0.762021800 C22 C 0.189047920 0.736856650 0.825760800 C23 C 0.210685770 0.818898180 0.851434300 C24 C 0.213441720 0.885026730 0.810403900 C25 C 0.193646340 0.864419910 0.743595610 C26 C 0.234481890 0.964265110 0.835758170 C27 C 0.254378470 0.985950400 0.902109040 C28 C 0.229770290 0.839088250 0.915563280 C29 C 0.076864290 0.454422020 0.579010180 C30 C 0.064283750 0.371092760 0.592472170 C31 C 0.100425040 0.420740700 0.704886360 C32 C 0.399701920 0.725794750 0.670464190 C33 C 0.448413610 0.742353130 0.645795570 C34 C 0.344749970 0.817622550 0.554376110 C35 C -0.108529420 0.864130680 0.522547790 C36 C -0.164498260 0.909197620 0.467418040 C37 C -0.072274290 0.931137010 0.433005470 H1 H 0.203636720 0.865577900 0.500901500 H2 H 0.300821680 0.700195130 0.710117580 H3 H 0.066528180 0.902903040 0.460997580 H4 H 0.003138210 0.781171590 0.623459980 H5 H 0.145023180 0.551287370 0.788350180 H6 H 0.103103240 0.614324300 0.561910230 H7 H 0.187535180 0.688838460 0.857612240 H8 H 0.195372030 0.912948510 0.712271030 H9 H 0.108419650 0.402895230 0.752726140 H10 H 0.067346320 0.466073640 0.529744680 H11 H 0.236718370 1.013930460 0.805637320 H12 H 0.229276040 0.793730530 0.949554940 H13 H 0.263822350 0.931023250 0.985452740 H14 H 0.069485630 0.302575960 0.668956330 H15 H -0.178543060 0.972745190 0.385546020 H16 H -0.062282800 0.958999620 0.396090060 H17 H -0.123871370 0.838629580 0.556712320 H18 H 0.447923390 0.802215230 0.567868930 H19 H 0.327318580 0.852949810 0.509479660 H20 H 0.422261460 0.689991570 0.715664710 N1 N 0.078116860 0.361143940 0.658589160 N2 N 0.249925910 0.916791630 0.938416020 N3 N 0.414248270 0.789933520 0.586006350 N4 N -0.139643120 0.940717080 0.424808310 O1 O 0.273689650 1.053268850 0.929674200 O2 O 0.044149310 0.310821950 0.555784570 O3 O 0.512420780 0.721511250 0.668863220 O4 O -0.227674370 0.922979200 0.453470750 #END data_SH1_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 11.9106 _cell_length_b 19.3966 _cell_length_c 18.0698 _cell_angle_alpha 90.0 _cell_angle_beta 47.1989 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093256390 0.830470170 0.196203600 C2 C -0.011158170 0.767389440 0.234651880 C3 C -0.018142570 0.746104500 0.161229970 C4 C -0.105208830 0.690614730 0.180381960 C5 C -0.188979000 0.653931450 0.273148460 C6 C -0.182496260 0.675053560 0.347401040 C7 C -0.089092940 0.733837940 0.323591550 C8 C 0.145138640 0.842930890 0.092995890 C9 C 0.077571020 0.792358070 0.074486370 C10 C 0.108769140 0.794016110 -0.013539110 C11 C 0.208283980 0.845892700 -0.086868240 C12 C 0.276704760 0.896962750 -0.068759050 C13 C 0.240178560 0.892982800 0.025166390 C14 C 0.012465820 0.892843360 0.266948380 C15 C 0.091210400 0.914374190 0.298080660 C16 C 0.038126450 0.969324240 0.361558680 C17 C -0.095242350 1.005208740 0.396787200 C18 C -0.175085820 0.983834790 0.365767170 C19 C -0.114544780 0.925634080 0.298820480 C20 C 0.226572460 0.818701270 0.190232970 C21 C 0.222312240 0.868972890 0.251108170 C22 C 0.331211760 0.867825810 0.256552410 C23 C 0.448849240 0.816770550 0.201861550 C24 C 0.453870430 0.766009380 0.140435660 C25 C 0.336508980 0.769437000 0.137212940 C26 C 0.568287550 0.716777860 0.087777890 C27 C 0.686030500 0.712550360 0.090063390 C28 C 0.561897040 0.813200840 0.204650630 C29 C -0.304142050 1.018947800 0.400319060 C30 C -0.366089690 1.076967740 0.466969260 C31 C -0.153956620 1.061153700 0.461091760 C32 C -0.264083350 0.639172720 0.437009240 C33 C -0.357640000 0.580562160 0.462035130 C34 C -0.278902960 0.597429500 0.296467060 C35 C 0.372937880 0.946981490 -0.140280690 C36 C 0.410617410 0.951764330 -0.234173160 C37 C 0.243805230 0.849997060 -0.177226410 H1 H -0.112379270 0.673586750 0.126479980 H2 H -0.082875270 0.750330880 0.378066940 H3 H 0.059481110 0.756623460 -0.029263860 H4 H 0.290145940 0.930640700 0.039978880 H5 H 0.095181820 0.986521490 0.386064550 H6 H -0.172594020 0.908954310 0.274893740 H7 H 0.330561230 0.905006530 0.301733060 H8 H 0.338438410 0.732003420 0.091787440 H9 H -0.101807950 1.080583460 0.487991060 H10 H -0.364409470 1.003462280 0.377682640 H11 H 0.573067440 0.678761060 0.041840810 H12 H 0.566955560 0.848924670 0.248430090 H13 H 0.753512230 0.762371400 0.154937160 H14 H -0.321832450 1.134871870 0.540137250 H15 H 0.363165060 0.901974310 -0.310825750 H16 H 0.197981030 0.814097270 -0.196958080 H17 H 0.424455820 0.985232940 -0.127547550 H18 H -0.422076060 0.522560990 0.400775310 H19 H -0.290354300 0.578138170 0.245585950 H20 H -0.260044370 0.654463760 0.492781140 N1 N -0.279616100 1.093947860 0.493041550 N2 N 0.671170990 0.764608960 0.152449220 N3 N -0.356495890 0.563892810 0.384322580 N4 N 0.337793430 0.899348160 -0.244848950 O1 O 0.791997230 0.671660450 0.047022180 O2 O -0.478449980 1.111697350 0.502140750 O3 O -0.434168830 0.545129020 0.538214000 O4 O 0.493509020 0.993356880 -0.302464130 #END data_SH1_00157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5416 _cell_length_b 8.5327 _cell_length_c 15.9981 _cell_angle_alpha 95.2302 _cell_angle_beta 110.1392 _cell_angle_gamma 86.9507 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308484160 0.827908080 0.252027470 C2 C 0.232758770 0.912758710 0.300293480 C3 C 0.286172440 0.908569590 0.395809140 C4 C 0.232964580 0.977628720 0.451726880 C5 C 0.124568630 1.053699380 0.415243280 C6 C 0.070292600 1.058389800 0.319177630 C7 C 0.129881030 0.983903640 0.263159150 C8 C 0.410831580 0.774822780 0.330178290 C9 C 0.395215690 0.824116150 0.414109060 C10 C 0.476738440 0.788833010 0.492636270 C11 C 0.577138560 0.703213970 0.491188720 C12 C 0.593439870 0.653213750 0.406967610 C13 C 0.505026490 0.693312120 0.326114340 C14 C 0.249715360 0.691345500 0.185797380 C15 C 0.248388900 0.715639540 0.097236590 C16 C 0.199819380 0.607457480 0.027726750 C17 C 0.150562020 0.470680900 0.043160660 C18 C 0.151589230 0.445437880 0.132116930 C19 C 0.203787130 0.562920190 0.203062850 C20 C 0.340612160 0.932741610 0.191836610 C21 C 0.304044440 0.863457670 0.100933800 C22 C 0.324237190 0.937917670 0.035989170 C23 C 0.381521320 1.084190520 0.058494570 C24 C 0.418575730 1.154629300 0.149842790 C25 C 0.395270290 1.071475530 0.215779630 C26 C 0.473973360 1.296345210 0.170920010 C27 C 0.497906630 1.380818380 0.106223480 C28 C 0.404152020 1.164648570 -0.004531900 C29 C 0.103656410 0.312564080 0.146339760 C30 C 0.051327170 0.194385350 0.076583720 C31 C 0.100307120 0.357395210 -0.024699260 C32 C -0.034704550 1.132355790 0.284537630 C33 C -0.095294940 1.207104940 0.339215220 C34 C 0.066896300 1.125454680 0.468692090 C35 C 0.690995950 0.570359180 0.406314700 C36 C 0.779894630 0.529376140 0.486077320 C37 C 0.662366940 0.664319700 0.568616700 H1 H 0.271275400 0.976113210 0.523705990 H2 H 0.090705070 0.986241460 0.191355160 H3 H 0.467056930 0.824507300 0.556561280 H4 H 0.515711290 0.656992650 0.262677510 H5 H 0.197715410 0.622953710 -0.039418930 H6 H 0.205335470 0.546081520 0.269844680 H7 H 0.297636260 0.888350570 -0.032782920 H8 H 0.422293690 1.122223010 0.284253710 H9 H 0.095751360 0.366646680 -0.092960980 H10 H 0.103978560 0.292648120 0.212291150 H11 H 0.501903620 1.349783740 0.238702790 H12 H 0.379594390 1.120837920 -0.074123520 H13 H 0.474390110 1.360208760 -0.028076610 H14 H 0.017986300 0.147492150 -0.058363150 H15 H 0.817917070 0.555688520 0.622311220 H16 H 0.657303630 0.696796860 0.634250420 H17 H 0.703964650 0.532592980 0.343995290 H18 H -0.076623240 1.248411110 0.472203100 H19 H 0.100990390 1.127608510 0.540896610 H20 H -0.075839880 1.136521470 0.213138750 N1 N 0.054626370 0.229863720 -0.008259980 N2 N 0.458177730 1.302075050 0.018521810 N3 N -0.034988870 1.196149600 0.432551090 N4 N 0.755930190 0.583691020 0.565271010 O1 O 0.545857290 1.505852220 0.116984900 O2 O 0.006606750 0.073223550 0.081194760 O3 O -0.187726060 1.275480780 0.316289340 O4 O 0.869072900 0.457121300 0.493628100 #END data_SH1_00158 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4325 _cell_length_b 27.648 _cell_length_c 13.7961 _cell_angle_alpha 90.0 _cell_angle_beta 108.6708 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.967337400 0.889458590 0.659734350 C2 C 0.871115860 0.912746330 0.562759830 C3 C 0.882808090 0.964808770 0.569028640 C4 C 0.805653910 0.992803920 0.490344950 C5 C 0.713687970 0.970331240 0.402178230 C6 C 0.701378820 0.917952500 0.395328550 C7 C 0.784925840 0.890091210 0.480271610 C8 C 1.035212140 0.933780680 0.722040850 C9 C 0.983296060 0.977688810 0.666558550 C10 C 1.030304200 1.021597250 0.708377230 C11 C 1.130761140 1.023784160 0.806950730 C12 C 1.183484120 0.979742750 0.863241420 C13 C 1.130628020 0.934402620 0.815830480 C14 C 0.894783940 0.857150270 0.716092920 C15 C 0.948477650 0.808577930 0.725514170 C16 C 0.897914220 0.773757360 0.773456520 C17 C 0.792014550 0.785662820 0.814057870 C18 C 0.737479420 0.834473940 0.804867060 C19 C 0.794217710 0.869830420 0.753675440 C20 C 1.068226820 0.854153770 0.638016010 C21 C 1.054679440 0.806742510 0.677701680 C22 C 1.135333060 0.769652480 0.666565680 C23 C 1.232760950 0.778038840 0.615599060 C24 C 1.246972370 0.825661250 0.575460730 C25 C 1.159603710 0.863514170 0.589184300 C26 C 1.341640320 0.833392670 0.526213950 C27 C 1.429453130 0.796176870 0.511823910 C28 C 1.316970970 0.741831340 0.602165280 C29 C 0.634926420 0.845622530 0.844464340 C30 C 0.577183730 0.810928200 0.895641420 C31 C 0.737095470 0.751868060 0.863321250 C32 C 0.611987700 0.896554880 0.309601190 C33 C 0.528023360 0.923678130 0.224329130 C34 C 0.633159090 0.996890620 0.320337930 C35 C 1.280772830 0.982265660 0.958653240 C36 C 1.334582990 1.027043660 1.007063080 C37 C 1.181930000 1.067220510 0.852910060 H1 H 0.812534620 1.031980340 0.493177810 H2 H 0.777112930 0.850981500 0.476503760 H3 H 0.992963320 1.055104370 0.668274630 H4 H 1.168753270 0.901183220 0.856679920 H5 H 0.936486560 0.737006260 0.781527610 H6 H 0.754801160 0.906419340 0.746096470 H7 H 1.127159670 0.733709750 0.695681730 H8 H 1.168778470 0.899265020 0.559758770 H9 H 0.771586200 0.714674960 0.873604760 H10 H 0.593630800 0.881841880 0.838037980 H11 H 1.353035710 0.868699340 0.496055750 H12 H 1.313311610 0.705295500 0.629600250 H13 H 1.468965640 0.724009180 0.544392410 H14 H 0.597894490 0.739093010 0.936747200 H15 H 1.313309810 1.100178740 0.978811150 H16 H 1.148434330 1.101767300 0.816501430 H17 H 1.320686300 0.949703910 1.001189870 H18 H 0.488918670 0.994528140 0.178765740 H19 H 0.635750050 1.036062140 0.318950440 H20 H 0.602049550 0.857601850 0.303731440 N1 N 0.637529270 0.764077810 0.900784760 N2 N 1.407708240 0.750744040 0.553901270 N3 N 0.547515360 0.974790800 0.238359930 N4 N 1.276416840 1.068202490 0.945719370 O1 O 1.516154530 0.798756900 0.469889450 O2 O 0.487029220 0.816569320 0.933351600 O3 O 0.446051670 0.908841910 0.145226550 O4 O 1.419979630 1.033657380 1.090382130 #END data_SH1_00159 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.096 _cell_length_b 10.8139 _cell_length_c 27.9966 _cell_angle_alpha 90.0 _cell_angle_beta 90.13 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308441050 0.742350030 0.609226840 C2 C 0.206379760 0.718134240 0.569659590 C3 C 0.261572620 0.748385620 0.523545810 C4 C 0.187008810 0.733617970 0.483173270 C5 C 0.054605430 0.688246820 0.486855280 C6 C -0.001607950 0.657602160 0.533146290 C7 C 0.081039260 0.674799200 0.574585630 C8 C 0.427794140 0.789658840 0.580783160 C9 C 0.397154870 0.792174690 0.530356690 C10 C 0.490111940 0.831506370 0.498399880 C11 C 0.617319530 0.869963840 0.515124610 C12 C 0.648863780 0.867683440 0.565825590 C13 C 0.547492790 0.825480340 0.598021410 C14 C 0.259996000 0.834134030 0.647120440 C15 C 0.263083220 0.777653990 0.693879040 C16 C 0.223751350 0.843546800 0.732983350 C17 C 0.179741230 0.968192960 0.727340610 C18 C 0.176374670 1.025650920 0.680390020 C19 C 0.218821120 0.952280630 0.640342800 C20 C 0.339568670 0.627448380 0.639342250 C21 C 0.311803720 0.651091610 0.689116060 C22 C 0.332664670 0.560605680 0.722336400 C23 C 0.381911910 0.442908500 0.707574400 C24 C 0.410083920 0.418442390 0.657541640 C25 C 0.386446040 0.516851070 0.623958480 C26 C 0.457737460 0.304125370 0.643625390 C27 C 0.481864280 0.205072970 0.676521170 C28 C 0.404814430 0.348001960 0.739655750 C29 C 0.133589000 1.146429510 0.675320220 C30 C 0.090966820 1.220882070 0.714745000 C31 C 0.138857430 1.039159540 0.765664580 C32 C -0.129948260 0.613740130 0.536314290 C33 C -0.213688240 0.596028550 0.495482930 C34 C -0.025283980 0.671528950 0.447187750 C35 C 0.772368570 0.905116330 0.581645060 C36 C 0.874495540 0.947399200 0.550149540 C37 C 0.715107410 0.910609970 0.484382700 H1 H 0.226145960 0.755670010 0.448115430 H2 H 0.040783240 0.652421040 0.609405580 H3 H 0.469574170 0.834270620 0.460343170 H4 H 0.569237140 0.823155760 0.635958390 H5 H 0.225125310 0.803258120 0.768489670 H6 H 0.216973120 0.993589580 0.605054600 H7 H 0.312594160 0.576024760 0.759938720 H8 H 0.406906880 0.500285900 0.586494570 H9 H 0.138134450 1.003830340 0.801885200 H10 H 0.130709730 1.190066200 0.640535150 H11 H 0.479023210 0.284957150 0.606477350 H12 H 0.386575300 0.358109720 0.777585090 H13 H 0.467639530 0.169198430 0.748509790 H14 H 0.068162330 1.207497180 0.787582480 H15 H 0.904939750 0.975888380 0.478336040 H16 H 0.700193160 0.915340140 0.446082280 H17 H 0.796856760 0.903778360 0.619304870 H18 H -0.207305220 0.616742410 0.422459580 H19 H 0.008488930 0.691980500 0.411333260 H20 H -0.172735140 0.590653570 0.570592810 N1 N 0.097942770 1.156198510 0.759311720 N2 N 0.451167240 0.238191790 0.724766540 N3 N -0.149493540 0.628704520 0.451705600 N4 N 0.833909560 0.946231960 0.501108260 O1 O 0.523469420 0.101079310 0.668419650 O2 O 0.051455080 1.327678590 0.714574990 O3 O -0.327651200 0.558177180 0.493947030 O4 O 0.986339520 0.982457930 0.559956370 #END data_SH1_00160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.8948 _cell_length_b 9.8156 _cell_length_c 17.7487 _cell_angle_alpha 90.0 _cell_angle_beta 63.5961 _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 0.250768100 0.249969460 0.124549120 C2 C 0.312171570 0.348167670 0.067157070 C3 C 0.288385150 0.487643230 0.089342470 C4 C 0.334840770 0.592092400 0.045907350 C5 C 0.406813870 0.562561570 -0.021340170 C6 C 0.431136610 0.422432950 -0.044022980 C7 C 0.380111770 0.316100560 0.003690020 C8 C 0.189384330 0.348262620 0.181868370 C9 C 0.213200550 0.487701790 0.159587560 C10 C 0.166762530 0.592221380 0.202946160 C11 C 0.094780270 0.562796330 0.270207440 C12 C 0.070429670 0.422704340 0.292986800 C13 C 0.121435410 0.316295630 0.245352270 C14 C 0.224120690 0.151659860 0.076226690 C15 C 0.234475650 0.012227470 0.094992160 C16 C 0.214324950 -0.092302230 0.058429430 C17 C 0.183059350 -0.062893970 0.001747090 C18 C 0.172467860 0.077191500 -0.017434260 C19 C 0.194610520 0.183611480 0.022720980 C20 C 0.277416880 0.151787160 0.172935050 C21 C 0.267113340 0.012305100 0.154207710 C22 C 0.287291350 -0.092132330 0.190807630 C23 C 0.318534270 -0.062581300 0.247492300 C24 C 0.329068300 0.077552060 0.266642340 C25 C 0.306895620 0.183872360 0.226451390 C26 C 0.359385190 0.105049250 0.321622060 C27 C 0.381785910 0.000620170 0.362211040 C28 C 0.339948890 -0.164244050 0.286294370 C29 C 0.142133700 0.104553210 -0.072413810 C30 C 0.119774070 0.000023380 -0.112978730 C31 C 0.161671320 -0.164652830 -0.037019190 C32 C 0.500950980 0.394954370 -0.109263070 C33 C 0.552486510 0.499396340 -0.157456980 C34 C 0.456080110 0.664236600 -0.067411070 C35 C 0.000605760 0.395327730 0.358238130 C36 C -0.050913180 0.499848000 0.406350220 C37 C 0.045527220 0.664544840 0.316196040 H1 H 0.318302340 0.697722670 0.061329380 H2 H 0.397300430 0.210986570 -0.012332860 H3 H 0.183321920 0.697826990 0.187454110 H4 H 0.104230400 0.211205580 0.261444820 H5 H 0.221528930 -0.197903900 0.071473980 H6 H 0.187133180 0.288698560 0.009163390 H7 H 0.280129450 -0.197766750 0.177788030 H8 H 0.314329860 0.288991390 0.239989690 H9 H 0.167545320 -0.271761610 -0.026369710 H10 H 0.134010700 0.208455530 -0.087111780 H11 H 0.367462960 0.208987310 0.336302040 H12 H 0.334116300 -0.271379690 0.275670030 H13 H 0.384740670 -0.208598600 0.367475400 H14 H 0.116896690 -0.209208780 -0.118190500 H15 H -0.057569940 0.709078780 0.412503060 H16 H 0.059035110 0.771656190 0.303544650 H17 H -0.018060840 0.291421980 0.375699080 H18 H 0.559174460 0.708619400 -0.163769280 H19 H 0.442590690 0.771368040 -0.054836890 H20 H 0.519599350 0.291021590 -0.126652410 N1 N 0.132401750 -0.134030180 -0.090072740 N2 N 0.369202720 -0.133490050 0.339343420 N3 N 0.523446980 0.633500300 -0.130359740 N4 N -0.021847590 0.633907380 0.379161130 O1 O 0.408974820 0.012629600 0.411508240 O2 O 0.092593840 0.011909620 -0.162289120 O3 O 0.615090010 0.487400700 -0.215956730 O4 O -0.113518880 0.487948640 0.464845480 #END data_SH1_00161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9251 _cell_length_b 18.5114 _cell_length_c 26.9536 _cell_angle_alpha 90.0 _cell_angle_beta 129.2693 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.668367780 0.764504300 0.836351240 C2 C 0.456495600 0.739942840 0.790147190 C3 C 0.379149640 0.749233880 0.724543690 C4 C 0.191763650 0.730617870 0.675402200 C5 C 0.073289510 0.702020490 0.689278780 C6 C 0.150146610 0.692514490 0.755189360 C7 C 0.348439840 0.712945630 0.805217640 C8 C 0.703734610 0.788812040 0.790127220 C9 C 0.530545590 0.779153580 0.724531280 C10 C 0.530221540 0.797502570 0.675375380 C11 C 0.701645520 0.826184800 0.689231190 C12 C 0.876495970 0.836057310 0.755134320 C13 C 0.869303000 0.815898910 0.805177900 C14 C 0.705658580 0.824235470 0.882422960 C15 C 0.850610740 0.801287840 0.948077780 C16 C 0.905878930 0.846514070 0.997117350 C17 C 0.819708160 0.916379240 0.983081750 C18 C 0.673736030 0.939846120 0.917118230 C19 C 0.620552230 0.890175860 0.867202330 C20 C 0.807555200 0.705011610 0.882707920 C21 C 0.913000760 0.728281860 0.948252420 C22 C 1.045354460 0.683303040 0.997509480 C23 C 1.078616900 0.613374820 0.983811040 C24 C 0.973034230 0.589585040 0.917961680 C25 C 0.835213020 0.639004250 0.867806100 C26 C 1.006332770 0.521747770 0.905223310 C27 C 1.142870200 0.471826280 0.954490710 C28 C 1.210787080 0.565653630 1.031770810 C29 C 0.591203310 1.007622130 0.904051390 C30 C 0.642252230 1.057785720 0.953076720 C31 C 0.870180190 0.964341550 1.030810020 C32 C 0.034165140 0.664779580 0.768100980 C33 C -0.163465180 0.644150450 0.718961840 C34 C -0.117281790 0.682296540 0.641441640 C35 C 1.041742880 0.863873300 0.768026150 C36 C 1.051662100 0.884239950 0.718870960 C37 C 0.709479380 0.845658060 0.641379360 H1 H 0.130212250 0.737067560 0.625717830 H2 H 0.408227510 0.706232000 0.854659050 H3 H 0.402034720 0.790774780 0.625695950 H4 H 0.998323650 0.822884680 0.854614930 H5 H 1.014425790 0.830568830 1.046838070 H6 H 0.511919750 0.906744740 0.817721860 H7 H 1.126438720 0.699492060 1.047152670 H8 H 0.755147710 0.622190330 0.818407170 H9 H 0.977560430 0.951361420 1.081231130 H10 H 0.482443160 1.025616180 0.855124100 H11 H 0.928522110 0.503513400 0.856383990 H12 H 1.295739290 0.578882410 1.082128720 H13 H 1.336200020 0.465582090 1.052924430 H14 H 0.824583400 1.064516770 1.051479260 H15 H 0.877152090 0.886632930 0.620451660 H16 H 0.586072890 0.840149380 0.590992240 H17 H 1.172648590 0.871437130 0.816906390 H18 H -0.364845190 0.641231020 0.620543480 H19 H -0.186321350 0.687530150 0.591050510 H20 H 0.089948280 0.657485100 0.816986460 N1 N 0.786749610 1.029735220 1.016216130 N2 N 1.239124850 0.500190900 1.017493570 N3 N -0.225401980 0.655537130 0.655886180 N4 N 0.872722920 0.872502770 0.655804580 O1 O 1.184075330 0.411013020 0.949017400 O2 O 0.579571500 1.118564590 0.947309680 O3 O -0.278815700 0.619260720 0.724591860 O4 O 1.188457940 0.909169280 0.724480940 #END data_SH1_00162 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.5081 _cell_length_b 8.9276 _cell_length_c 20.8973 _cell_angle_alpha 90.0 _cell_angle_beta 86.9158 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255566280 0.978681820 0.163680030 C2 C 0.277257670 1.101841690 0.210081970 C3 C 0.263919540 1.053277890 0.275607670 C4 C 0.279487780 1.146320120 0.324898670 C5 C 0.308924280 1.291396960 0.311254960 C6 C 0.322496200 1.341038830 0.245423890 C7 C 0.305168800 1.238793540 0.195231340 C8 C 0.228418260 0.854619300 0.209705010 C9 C 0.234018070 0.901891760 0.275377030 C10 C 0.212643900 0.807885950 0.324382150 C11 C 0.184835890 0.663089270 0.310293820 C12 C 0.179041120 0.614745220 0.244312890 C13 C 0.202278420 0.717969840 0.194434880 C14 C 0.198666210 1.029792150 0.117633590 C15 C 0.225676020 1.010870420 0.051970180 C16 C 0.183467940 1.049707110 0.002949960 C17 C 0.112717720 1.108902970 0.017014170 C18 C 0.085169430 1.128251870 0.082986480 C19 C 0.131768520 1.085650960 0.132881220 C20 C 0.317938270 0.928501850 0.117299350 C21 C 0.298711520 0.948851980 0.051765370 C22 C 0.346745100 0.911065510 0.002490390 C23 C 0.415844950 0.851544840 0.016159740 C24 C 0.435572510 0.830746940 0.081998360 C25 C 0.383041890 0.872274060 0.132173650 C26 C 0.502640180 0.773031910 0.094708580 C27 C 0.555618340 0.731084020 0.045421260 C28 C 0.466541440 0.811453240 -0.031819050 C29 C 0.016568750 1.185670150 0.096081090 C30 C -0.030578830 1.228696340 0.047077130 C31 C 0.067691850 1.150017550 -0.030693700 C32 C 0.351011170 1.481771850 0.232738160 C33 C 0.368591370 1.585060610 0.282043270 C34 C 0.325680320 1.390126820 0.359250740 C35 C 0.152039270 0.474274350 0.231195500 C36 C 0.128648750 0.370028920 0.280183470 C37 C 0.162418710 0.563429830 0.357985790 H1 H 0.269972690 1.112513920 0.374528900 H2 H 0.314932650 1.273896840 0.145846150 H3 H 0.216298220 0.840709880 0.374114400 H4 H 0.198351290 0.683847140 0.144942920 H5 H 0.202489140 1.036603010 -0.046776660 H6 H 0.112138370 1.099301490 0.182367880 H7 H 0.333619000 0.925259170 -0.047145420 H8 H 0.396808170 0.857530570 0.181564930 H9 H 0.083790450 1.139422920 -0.081119480 H10 H -0.004452750 1.200509470 0.145015110 H11 H 0.517861830 0.757108610 0.143539670 H12 H 0.456420490 0.823152280 -0.082170770 H13 H 0.567945560 0.726692710 -0.053013620 H14 H -0.031232070 1.235237390 -0.051321340 H15 H 0.120176940 0.355634300 0.378579930 H16 H 0.164810970 0.590116420 0.408415880 H17 H 0.147500060 0.437198540 0.182255590 H18 H 0.365428660 1.597531830 0.380481910 H19 H 0.317336870 1.362450870 0.409597570 H20 H 0.361321160 1.519811940 0.183913630 N1 N 0.001379780 1.205403820 -0.016073040 N2 N 0.531138880 0.755744070 -0.017569020 N3 N 0.353315120 1.525941940 0.345024210 N4 N 0.136482240 0.427904430 0.343342960 O1 O 0.616109040 0.679403600 0.050869410 O2 O -0.091729590 1.280277460 0.052869190 O3 O 0.393813110 1.711189480 0.276615710 O4 O 0.104081840 0.244028980 0.274371180 #END data_SH1_00163 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.8028 _cell_length_b 10.0085 _cell_length_c 36.7524 _cell_angle_alpha 90.0 _cell_angle_beta 76.3546 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.470659060 0.787295950 0.610342040 C2 C 0.435063160 0.862881840 0.583715560 C3 C 0.461103430 0.816968650 0.545717710 C4 C 0.436256350 0.871339090 0.517365460 C5 C 0.384556650 0.973511680 0.525517650 C6 C 0.358099990 1.020220960 0.563694300 C7 C 0.385967160 0.959703670 0.592552270 C8 C 0.519802980 0.693330180 0.583491600 C9 C 0.512989030 0.713140350 0.545580830 C10 C 0.552247530 0.639221920 0.517060150 C11 C 0.599888410 0.542577800 0.524952650 C12 C 0.607026360 0.522092290 0.563040180 C13 C 0.564488670 0.602509730 0.592081780 C14 C 0.508320290 0.879452400 0.632438450 C15 C 0.481447180 0.860382150 0.672193060 C16 C 0.507853530 0.932947330 0.697116430 C17 C 0.562013050 1.027425020 0.683649160 C18 C 0.589320950 1.047148340 0.643676310 C19 C 0.559730140 0.968240290 0.618585430 C20 C 0.419431620 0.713531570 0.641723400 C21 C 0.427015750 0.758786570 0.677878640 C22 C 0.386166200 0.705826960 0.709827980 C23 C 0.336092540 0.605798850 0.707248720 C24 C 0.328167260 0.559757760 0.670956820 C25 C 0.372463570 0.618703020 0.638148080 C26 C 0.279505400 0.462845900 0.668773020 C27 C 0.234964680 0.403038510 0.701105990 C28 C 0.293386410 0.548796760 0.738656570 C29 C 0.641781290 1.138898500 0.630929660 C30 C 0.671869950 1.218330130 0.655467200 C31 C 0.590659410 1.103513070 0.707604740 C32 C 0.308034770 1.119234830 0.571283920 C33 C 0.279686250 1.180641460 0.542941010 C34 C 0.357582380 1.032040490 0.497924270 C35 C 0.653316730 0.428225030 0.570379090 C36 C 0.696079110 0.347279830 0.541850460 C37 C 0.640898470 0.465033050 0.497181570 H1 H 0.454959460 0.838606770 0.488590560 H2 H 0.366848570 0.993274420 0.621188150 H3 H 0.548106310 0.652181730 0.488345780 H4 H 0.569111890 0.588614290 0.620654630 H5 H 0.488569060 0.920506860 0.727113060 H6 H 0.579441170 0.981607980 0.588679970 H7 H 0.390840360 0.738104430 0.737321660 H8 H 0.367290890 0.585586180 0.610843830 H9 H 0.573482950 1.095324810 0.737780110 H10 H 0.662476520 1.154336580 0.601235680 H11 H 0.273187200 0.427879530 0.641901050 H12 H 0.295745830 0.577104980 0.766790180 H13 H 0.215651360 0.413693390 0.758553740 H14 H 0.662245740 1.246967290 0.711905490 H15 H 0.715116540 0.318501140 0.484895080 H16 H 0.638970420 0.473654230 0.468051860 H17 H 0.659029150 0.412195170 0.598627480 H18 H 0.289513550 1.170286610 0.486009380 H19 H 0.374284680 1.003375870 0.468745780 H20 H 0.287991220 1.154714430 0.599600510 N1 N 0.641570790 1.191651620 0.694156450 N2 N 0.246722800 0.454890410 0.735400450 N3 N 0.308979860 1.127973560 0.506396790 N4 N 0.685273380 0.374851500 0.505411960 O1 O 0.190455220 0.317332700 0.702589660 O2 O 0.718022130 1.301806860 0.647480190 O3 O 0.235662870 1.268235150 0.546305660 O4 O 0.738459480 0.261943080 0.544988220 #END data_SH1_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 13.3474 _cell_length_b 9.8132 _cell_length_c 26.2368 _cell_angle_alpha 90.0 _cell_angle_beta 89.5982 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726433610 0.793911800 0.916254030 C2 C 0.798486440 0.696589850 0.888636250 C3 C 0.897067380 0.756680490 0.884755270 C4 C 0.973066400 0.686854050 0.861379710 C5 C 0.954456730 0.554537540 0.840877100 C6 C 0.855429590 0.493406190 0.844643230 C7 C 0.777936350 0.571158520 0.869634100 C8 C 0.794395180 0.915982270 0.927725970 C9 C 0.894564130 0.891017850 0.908694140 C10 C 0.967469790 0.987170400 0.914898190 C11 C 0.944065810 1.112067440 0.940238940 C12 C 0.843413350 1.137904270 0.959493990 C13 C 0.769313630 1.033352780 0.951984620 C14 C 0.634420390 0.831540960 0.884520900 C15 C 0.543581270 0.794515360 0.911402330 C16 C 0.452481310 0.819163700 0.889865810 C17 C 0.447685710 0.881570610 0.840779210 C18 C 0.538799140 0.919122170 0.813499680 C19 C 0.632881560 0.890973170 0.837842690 C20 C 0.678435750 0.731496180 0.964133120 C21 C 0.570533270 0.733249820 0.960150890 C22 C 0.512731960 0.682195300 0.998846200 C23 C 0.559538660 0.627265600 1.043095500 C24 C 0.668096510 0.625161210 1.047371640 C25 C 0.725603890 0.680197200 1.005560770 C26 C 0.712669270 0.571711880 1.090389580 C27 C 0.656693070 0.516486840 1.132375720 C28 C 0.504721880 0.574240720 1.083383350 C29 C 0.533316350 0.979521800 0.765980690 C30 C 0.440397530 1.008317080 0.741148090 C31 C 0.357552630 0.908890050 0.817194530 C32 C 0.838206640 0.365205800 0.824653660 C33 C 0.914368870 0.286302720 0.799652610 C34 C 1.028571080 0.479339890 0.816827360 C35 C 0.821544140 1.259203230 0.983983870 C36 C 0.894280130 1.364433550 0.991810170 C37 C 1.014901350 1.212900000 0.947566550 H1 H 1.047775300 0.729726020 0.857969900 H2 H 0.703619300 0.527189700 0.872798910 H3 H 1.043284130 0.970904100 0.900956000 H4 H 0.693844070 1.050837690 0.966088380 H5 H 0.383153760 0.792320840 0.909264940 H6 H 0.701612210 0.918264910 0.818066130 H7 H 0.431542240 0.682319350 0.996788130 H8 H 0.806657830 0.679496000 1.008084120 H9 H 0.286060140 0.884353470 0.834742270 H10 H 0.600679540 1.007875290 0.745357200 H11 H 0.793404480 0.569654420 1.093953950 H12 H 0.423553040 0.571680310 1.083423140 H13 H 0.510000790 0.484555580 1.153872720 H14 H 0.288919720 0.987330140 0.754003420 H15 H 1.043143770 1.402717750 0.976738460 H16 H 1.091682480 1.202275970 0.934465910 H17 H 0.746869910 1.279448800 0.998457890 H18 H 1.063679530 0.300743290 0.780333590 H19 H 1.104453240 0.516953600 0.812324060 H20 H 0.764780040 0.318777980 0.827255070 N1 N 0.355269480 0.967702420 0.770994960 N2 N 0.550738960 0.523198050 1.124545070 N3 N 1.008945050 0.355101330 0.797887320 N4 N 0.990791780 1.329411880 0.971545000 O1 O 0.687648610 0.466957000 1.171985510 O2 O 0.426470060 1.060845340 0.699573800 O3 O 0.907936660 0.172938380 0.780692640 O4 O 0.883681650 1.474788350 1.012724850 #END data_SH1_00165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9693 _cell_length_b 17.1757 _cell_length_c 24.0394 _cell_angle_alpha 90.0 _cell_angle_beta 48.4702 _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 0.055532930 0.486738810 0.170325880 C2 C 0.054626770 0.506339480 0.232843200 C3 C -0.106118160 0.494667790 0.304446820 C4 C -0.134170030 0.508810610 0.368023450 C5 C -0.003976940 0.535123570 0.363231470 C6 C 0.158130880 0.546997610 0.291358220 C7 C 0.181327360 0.531262780 0.226056880 C8 C -0.121849130 0.462632720 0.213876280 C9 C -0.214177890 0.467899740 0.292833020 C10 C -0.375740410 0.448966460 0.342059110 C11 C -0.452443350 0.424015620 0.315026270 C12 C -0.360289730 0.418574250 0.235634430 C13 C -0.190450590 0.439186170 0.186096550 C14 C 0.110748660 0.554837180 0.116916520 C15 C 0.250499870 0.532517300 0.041788150 C16 C 0.319651540 0.584737020 -0.014893720 C17 C 0.253067210 0.661256600 0.000575940 C18 C 0.112420760 0.684132050 0.076053100 C19 C 0.044096510 0.626969010 0.133782040 C20 C 0.178635510 0.423142780 0.117669950 C21 C 0.292073350 0.451877110 0.042249720 C22 C 0.412598900 0.404461120 -0.013863420 C23 C 0.425645080 0.326582040 0.002489340 C24 C 0.311910010 0.297258460 0.078263860 C25 C 0.187128950 0.349530190 0.135366240 C26 C 0.325639940 0.221740630 0.093497380 C27 C 0.448996550 0.168877670 0.037419570 C28 C 0.545232840 0.276088860 -0.052108050 C29 C 0.048881450 0.758384700 0.090429390 C30 C 0.115214420 0.816056350 0.033718760 C31 C 0.318123110 0.716426450 -0.054628340 C32 C 0.283360920 0.572504060 0.287340120 C33 C 0.262613900 0.588468530 0.351700350 C34 C -0.025473050 0.550341600 0.425746520 C35 C -0.435751500 0.394337390 0.210041260 C36 C -0.604613990 0.373588670 0.258480410 C37 C -0.615534960 0.404144670 0.362320580 H1 H -0.253788080 0.500497510 0.422480310 H2 H 0.301410590 0.539788530 0.171979060 H3 H -0.447789890 0.452427670 0.401628730 H4 H -0.119796290 0.435485900 0.126705350 H5 H 0.424680470 0.569419870 -0.071801300 H6 H -0.060813200 0.642991080 0.190409210 H7 H 0.499327480 0.424638400 -0.070973410 H8 H 0.101214190 0.328666730 0.192200260 H9 H 0.422821760 0.704411850 -0.112367460 H10 H -0.055778740 0.775997590 0.146407150 H11 H 0.241619540 0.199341290 0.149703550 H12 H 0.635020880 0.293033730 -0.110010420 H13 H 0.642642340 0.166540930 -0.075469300 H14 H 0.301424730 0.828021160 -0.079257760 H15 H -0.804053820 0.366422630 0.370391100 H16 H -0.693333960 0.406495140 0.422230860 H17 H -0.368271810 0.390086350 0.151062780 H18 H 0.082351270 0.586050650 0.465673710 H19 H -0.142073440 0.543078220 0.481485910 H20 H 0.404469300 0.581524710 0.234126130 N1 N 0.252983120 0.787978630 -0.038477890 N2 N 0.554650860 0.203123830 -0.035130130 N3 N 0.099197200 0.575047600 0.419590640 N4 N -0.684519280 0.380853520 0.335346530 O1 O 0.472791230 0.101455810 0.044253290 O2 O 0.069746740 0.882930930 0.039785020 O3 O 0.363433890 0.611044540 0.354922560 O4 O -0.683751600 0.351574150 0.242360190 #END data_SH1_00166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.5218 _cell_length_b 18.7349 _cell_length_c 24.244 _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 0.666985210 0.455903790 0.394086110 C2 C 0.762605180 0.446391690 0.368248580 C3 C 0.754236840 0.426960510 0.310794010 C4 C 0.831453240 0.415831850 0.279787220 C5 C 0.920178040 0.423504260 0.304472130 C6 C 0.929135940 0.443051930 0.362274350 C7 C 0.845676270 0.454189160 0.393140380 C8 C 0.603129750 0.439828060 0.345252750 C9 C 0.656584980 0.422945990 0.296711820 C10 C 0.613146820 0.406859960 0.248305930 C11 C 0.514892230 0.406855710 0.246027560 C12 C 0.460637840 0.423793590 0.294716850 C13 C 0.509708180 0.440361810 0.344696980 C14 C 0.650314150 0.407132120 0.443902980 C15 C 0.628127700 0.449167150 0.492067470 C16 C 0.610658600 0.416193070 0.541218710 C17 C 0.614455140 0.340162570 0.544643240 C18 C 0.636733840 0.297507020 0.496337900 C19 C 0.654577230 0.334820340 0.445542280 C20 C 0.651914260 0.530272950 0.418941800 C21 C 0.629110780 0.524570770 0.476783460 C22 C 0.612859000 0.584763860 0.507052060 C23 C 0.618557750 0.653112860 0.481217010 C24 C 0.641471140 0.659266650 0.423018980 C25 C 0.657954560 0.594242790 0.392960320 C26 C 0.646822310 0.725722560 0.398403330 C27 C 0.630658150 0.791014540 0.427640290 C28 C 0.602809740 0.715768530 0.509862830 C29 C 0.640221850 0.223905340 0.500101930 C30 C 0.622684480 0.185831810 0.550284320 C31 C 0.597377350 0.304003240 0.593309710 C32 C 1.015392220 0.450334700 0.385777750 C33 C 1.099211880 0.439467350 0.355726680 C34 C 1.000602100 0.412877960 0.275047760 C35 C 0.365514410 0.423643470 0.292061900 C36 C 0.315473550 0.407291820 0.242704080 C37 C 0.467350270 0.390979820 0.198148560 H1 H 0.827033160 0.401193840 0.236550860 H2 H 0.851021230 0.468800180 0.436300510 H3 H 0.651711000 0.393996670 0.211266210 H4 H 0.470389820 0.453121440 0.381420640 H5 H 0.593840590 0.446545970 0.577997610 H6 H 0.671311940 0.303888670 0.409090800 H7 H 0.595608390 0.581927000 0.550557820 H8 H 0.675118740 0.597796130 0.349517340 H9 H 0.580268260 0.331493730 0.631278830 H10 H 0.656731780 0.191661330 0.464395160 H11 H 0.663826980 0.730895110 0.355114620 H12 H 0.585363980 0.716184770 0.553321830 H13 H 0.597022580 0.824961390 0.505807550 H14 H 0.588824700 0.206390950 0.631157470 H15 H 0.340627420 0.379682040 0.161945210 H16 H 0.502198530 0.377749670 0.159968320 H17 H 0.324487360 0.436173570 0.328061420 H18 H 1.141697350 0.412572120 0.277465600 H19 H 1.000384420 0.398207990 0.231810780 H20 H 1.022825170 0.464867810 0.428762500 N1 N 0.601425880 0.232432990 0.595337980 N2 N 0.608655840 0.779343100 0.484506550 N3 N 1.083151230 0.420457700 0.299330610 N4 N 0.374880910 0.391385770 0.197190600 O1 O 0.633419970 0.852250240 0.410375350 O2 O 0.623793040 0.121485940 0.558469200 O3 O 1.178599080 0.444355660 0.371995680 O4 O 0.232229860 0.405504410 0.235518860 #END data_SH1_00167 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7344 _cell_length_b 13.1877 _cell_length_c 22.1063 _cell_angle_alpha 90.0 _cell_angle_beta 64.5792 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.903433360 0.219738240 0.302405240 C2 C 0.903948760 0.221689300 0.232918890 C3 C 0.827266270 0.140217170 0.226770560 C4 C 0.814672890 0.127978370 0.168578800 C5 C 0.877613840 0.196022760 0.114063550 C6 C 0.954946610 0.278200490 0.119888420 C7 C 0.965151950 0.287831820 0.182245610 C8 C 0.818276490 0.128456390 0.335273270 C9 C 0.774799380 0.083131570 0.289446960 C10 C 0.697377400 0.000363410 0.308696610 C11 C 0.659846760 -0.040885550 0.374195080 C12 C 0.703233700 0.004330170 0.420588010 C13 C 0.784668690 0.091419700 0.397876620 C14 C 1.035690460 0.210067220 0.299828350 C15 C 1.060918550 0.294568160 0.333882880 C16 C 1.173981260 0.300967850 0.337540080 C17 C 1.266712580 0.223825130 0.307584170 C18 C 1.241981170 0.138550900 0.273230490 C19 C 1.121415090 0.135346310 0.270770230 C20 C 0.855817380 0.318761090 0.341589060 C21 C 0.950777870 0.361127310 0.359452340 C22 C 0.927757240 0.449769130 0.394701050 C23 C 0.809612170 0.500084320 0.413691620 C24 C 0.713586560 0.457894430 0.395890430 C25 C 0.742483050 0.364339770 0.358744180 C26 C 0.599488020 0.507242190 0.414522740 C27 C 0.569029940 0.600395100 0.451486510 C28 C 0.781284550 0.589968710 0.449368850 C29 C 1.332433700 0.064245020 0.244393160 C30 C 1.452940360 0.066140210 0.246322130 C31 C 1.382693400 0.226459860 0.309780120 C32 C 1.015510820 0.343669260 0.066785570 C33 C 1.006482520 0.335283100 0.004352190 C34 C 0.868191770 0.187173480 0.054038890 C35 C 0.666315380 -0.036208890 0.483909540 C36 C 0.585339670 -0.122830350 0.507399180 C37 C 0.581656400 -0.124530430 0.396307520 H1 H 0.757629000 0.067396090 0.162691310 H2 H 1.022416890 0.348675980 0.187498780 H3 H 0.663416310 -0.035084800 0.275222910 H4 H 0.817961130 0.126142310 0.431791070 H5 H 1.195256210 0.363658920 0.362825890 H6 H 1.101309590 0.072323410 0.245355860 H7 H 0.997510900 0.483162890 0.408732050 H8 H 0.671996450 0.331747450 0.345037070 H9 H 1.409078510 0.287130730 0.334314460 H10 H 1.314971300 0.000457750 0.218711470 H11 H 0.527378060 0.476487700 0.401524610 H12 H 0.847225520 0.626749510 0.464711520 H13 H 0.649429140 0.701484960 0.492684480 H14 H 1.552864800 0.155385260 0.283012870 H15 H 0.490565530 -0.223024730 0.473969410 H16 H 0.544932870 -0.162983780 0.365091750 H17 H 0.698073440 -0.003132550 0.518823900 H18 H 0.921015500 0.245221090 -0.040200990 H19 H 0.812625940 0.128223150 0.045330320 H20 H 1.073288430 0.405083070 0.070600270 N1 N 1.468156290 0.152841290 0.281167150 N2 N 0.669370780 0.635666000 0.466560580 N3 N 0.928446730 0.252267870 0.003585790 N4 N 0.547849650 -0.161727610 0.458195080 O1 O 0.472173910 0.650397450 0.470545040 O2 O 1.539505070 0.005279690 0.222806040 O3 O 1.055335440 0.388242710 -0.045618110 O4 O 0.546799500 -0.164932590 0.561814660 #END data_SH1_00168 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.3642 _cell_length_b 9.4694 _cell_length_c 25.0891 _cell_angle_alpha 90.0 _cell_angle_beta 84.6351 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392915370 0.857856660 0.129119170 C2 C 0.394076720 0.970918710 0.172754590 C3 C 0.370815140 0.918713070 0.222981740 C4 C 0.367815730 1.002831710 0.267398010 C5 C 0.387756510 1.142225100 0.263847650 C6 C 0.411223910 1.195485320 0.213430700 C7 C 0.413443690 1.102685250 0.167819570 C8 C 0.366507210 0.735528810 0.159792220 C9 C 0.353936290 0.774572810 0.215045460 C10 C 0.330083970 0.680596430 0.249655740 C11 C 0.317712670 0.543991490 0.230908720 C12 C 0.330247180 0.503955100 0.175351930 C13 C 0.355363330 0.606789270 0.140509750 C14 C 0.367041680 0.906961450 0.080728720 C15 C 0.399896640 0.896370560 0.032350360 C16 C 0.384197320 0.934971710 -0.015661950 C17 C 0.335261270 0.985661250 -0.017690840 C18 C 0.301986570 0.996598220 0.030836490 C19 C 0.320312070 0.954612510 0.080399430 C20 C 0.444045230 0.818044580 0.103204330 C21 C 0.447049230 0.841928570 0.046113120 C22 C 0.489611300 0.813267710 0.015104570 C23 C 0.530964250 0.759746350 0.039427180 C24 C 0.528211690 0.735440990 0.096862210 C25 C 0.482537930 0.767302530 0.127746740 C26 C 0.568479170 0.683594540 0.120015560 C27 C 0.614232660 0.651282910 0.089940440 C28 C 0.574938620 0.728944610 0.009983600 C29 C 0.254664930 1.045815070 0.028427020 C30 C 0.235776120 1.088093380 -0.020514190 C31 C 0.317436590 1.026140070 -0.065171130 C32 C 0.430412560 1.330654580 0.210426920 C33 C 0.428548410 1.424528830 0.255376720 C34 C 0.385739600 1.231877190 0.307511110 C35 C 0.318100140 0.371381590 0.157608870 C36 C 0.293110400 0.267656160 0.191682300 C37 C 0.293584390 0.444750690 0.264173000 H1 H 0.350529660 0.966125010 0.305593100 H2 H 0.430812350 1.140605200 0.129889300 H3 H 0.320232280 0.707331120 0.291346040 H4 H 0.365002750 0.578795780 0.098945770 H5 H 0.408153760 0.928027690 -0.052571930 H6 H 0.296019100 0.962059300 0.116997810 H7 H 0.492812920 0.830286590 -0.027862690 H8 H 0.479806940 0.749821930 0.170636490 H9 H 0.339672660 1.021462900 -0.103208680 H10 H 0.229604860 1.054354780 0.064309210 H11 H 0.566818210 0.665130710 0.162726490 H12 H 0.580246520 0.743839430 -0.032993970 H13 H 0.645320590 0.656462150 0.012046580 H14 H 0.258484910 1.102863710 -0.100855120 H15 H 0.264724440 0.244998920 0.270100700 H16 H 0.282850040 0.465577000 0.306108580 H17 H 0.327260770 0.340525880 0.116338400 H18 H 0.403159220 1.427451560 0.335205090 H19 H 0.368945360 1.200943060 0.346596810 H20 H 0.447955960 1.371320070 0.173097590 N1 N 0.271232230 1.073432840 -0.065900000 N2 N 0.613250930 0.678718470 0.033921130 N3 N 0.404799390 1.362503610 0.303016740 N4 N 0.282406450 0.317025420 0.245456140 O1 O 0.651965270 0.605402290 0.105919310 O2 O 0.194975300 1.132857200 -0.027455420 O3 O 0.444132570 1.545131190 0.257465640 O4 O 0.280590680 0.148198150 0.180555360 #END data_SH1_00169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.5198 _cell_length_b 13.301 _cell_length_c 23.029 _cell_angle_alpha 90.0 _cell_angle_beta 73.9501 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310700090 0.692418970 0.137246420 C2 C 0.255874410 0.681070480 0.122684510 C3 C 0.245738470 0.767372200 0.089250150 C4 C 0.198926200 0.772701740 0.071599380 C5 C 0.160217850 0.692669800 0.086377700 C6 C 0.170143760 0.605571120 0.120015100 C7 C 0.220081680 0.603586760 0.137549730 C8 C 0.330784460 0.794410850 0.108559790 C9 C 0.291609940 0.836771270 0.080597540 C10 C 0.301475680 0.927844640 0.052254530 C11 C 0.350604020 0.980685150 0.050459740 C12 C 0.390219570 0.938516760 0.078504860 C13 C 0.377895590 0.842359190 0.107794550 C14 C 0.305701500 0.688148780 0.205116960 C15 C 0.339007930 0.607860960 0.217884540 C16 C 0.340547980 0.590709620 0.275873010 C17 C 0.309126860 0.652477540 0.323606110 C18 C 0.275513490 0.733428360 0.311096060 C19 C 0.275300710 0.748385080 0.249249910 C20 C 0.350432690 0.606023840 0.112620060 C21 C 0.366396900 0.557570480 0.161245810 C22 C 0.401777090 0.478277670 0.149254170 C23 C 0.422789830 0.443735190 0.088542300 C24 C 0.406906480 0.492132600 0.039370170 C25 C 0.369533810 0.575363490 0.054388650 C26 C 0.427491350 0.458076110 -0.019266000 C27 C 0.464713210 0.375369640 -0.035086160 C28 C 0.458696390 0.363824980 0.073821970 C29 C 0.245242610 0.792812980 0.357655460 C30 C 0.244930990 0.779066420 0.419472390 C31 C 0.309160520 0.638503110 0.383102900 C32 C 0.132385380 0.528479950 0.134099630 C33 C 0.082467670 0.529121820 0.117042680 C34 C 0.112175120 0.694128400 0.069667690 C35 C 0.437672500 0.990309350 0.076502390 C36 C 0.450642140 1.086069680 0.047571060 C37 C 0.362676990 1.073077510 0.022403760 H1 H 0.190348700 0.836699740 0.046448430 H2 H 0.228174710 0.539225490 0.162657190 H3 H 0.272709290 0.961290160 0.030906140 H4 H 0.406963490 0.809747830 0.128956990 H5 H 0.365232190 0.530888910 0.286656820 H6 H 0.250468850 0.808393760 0.239065210 H7 H 0.414405620 0.440593490 0.184967700 H8 H 0.357237930 0.612384400 0.018299650 H9 H 0.333003710 0.580033820 0.396513950 H10 H 0.220094280 0.853263670 0.348830980 H11 H 0.415930670 0.493565730 -0.056193840 H12 H 0.472697390 0.323402220 0.107571200 H13 H 0.504091370 0.274314340 0.005944060 H14 H 0.279470360 0.686974200 0.470552600 H15 H 0.417718970 1.188753260 0.000756940 H16 H 0.335501410 1.110035610 0.000379970 H17 H 0.467424680 0.959592310 0.097234060 H18 H 0.041403680 0.619488180 0.071761850 H19 H 0.101472290 0.756005470 0.044535810 H20 H 0.139377610 0.463317330 0.159116380 N1 N 0.279204690 0.697751790 0.427100710 N2 N 0.477812520 0.332910630 0.016313880 N3 N 0.076488130 0.617791540 0.084185460 N4 N 0.409212230 1.121105520 0.021399770 O1 O 0.485403080 0.338992930 -0.084878810 O2 O 0.220013130 0.826460290 0.464005190 O3 O 0.046377130 0.465826210 0.126885510 O4 O 0.490950440 1.138345070 0.042996500 #END data_SH1_00170 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 22.5224 _cell_length_b 14.3446 _cell_length_c 14.3445 _cell_angle_alpha 90.0 _cell_angle_beta 50.4463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124998900 0.273553170 0.124954990 C2 C 0.180529530 0.292047190 0.150491990 C3 C 0.259357090 0.284886030 0.040254290 C4 C 0.318414940 0.298872090 0.042532880 C5 C 0.301752220 0.320532450 0.154233600 C6 C 0.222555740 0.327858570 0.265545830 C7 C 0.162431560 0.312504970 0.258294570 C8 C 0.180533200 0.255066130 -0.011626170 C9 C 0.259359580 0.262247450 -0.059017550 C10 C 0.318419400 0.248265630 -0.179394530 C11 C 0.301757840 0.226591100 -0.257773330 C12 C 0.222562250 0.219248000 -0.210717610 C13 C 0.162436500 0.234596370 -0.083237250 C14 C 0.069465020 0.192501320 0.198977490 C15 C -0.009361280 0.223935180 0.270669000 C16 C -0.068419460 0.162614150 0.343730880 C17 C -0.051756050 0.067570910 0.348716280 C18 C 0.027439700 0.035431050 0.276809560 C19 C 0.087563760 0.102789720 0.201315420 C20 C 0.069467580 0.354614630 0.161997140 C21 C -0.009359890 0.323203620 0.248028180 C22 C -0.068418420 0.384536550 0.293121070 C23 C -0.051755650 0.479570770 0.254779830 C24 C 0.027439660 0.511687480 0.168217610 C25 C 0.087565040 0.444316110 0.123420540 C26 C 0.042942740 0.603879830 0.131697050 C27 C -0.016113930 0.671929640 0.175278320 C28 C -0.109247390 0.544624330 0.297477920 C29 C 0.042945090 -0.056766950 0.282297950 C30 C -0.016110280 -0.124800990 0.356885200 C31 C -0.109246450 0.002528510 0.421037720 C32 C 0.207052170 0.348860050 0.373243590 C33 C 0.266108010 0.364363120 0.382240660 C34 C 0.359243150 0.335354230 0.161797920 C35 C 0.207059440 0.198230520 -0.287410740 C36 C 0.266117560 0.182725170 -0.414499210 C37 C 0.359250180 0.211760790 -0.380298910 H1 H 0.378114720 0.293892240 -0.039005640 H2 H 0.103023860 0.317687390 0.340394550 H3 H 0.378118700 0.253260990 -0.217238930 H4 H 0.103028320 0.229404060 -0.046534570 H5 H -0.128119160 0.184469710 0.398476640 H6 H 0.146972960 0.080085540 0.147062410 H7 H -0.128117920 0.362698220 0.357831480 H8 H 0.146972860 0.467007150 0.058795020 H9 H -0.169796320 0.020356420 0.477543400 H10 H 0.101685440 -0.081404290 0.229139140 H11 H 0.101682210 0.628502010 0.067312760 H12 H -0.169797170 0.526812190 0.362128960 H13 H -0.134376640 0.680761440 0.291610170 H14 H -0.134373030 -0.133602810 0.477185470 H15 H 0.384380590 0.180713310 -0.541550680 H16 H 0.419799370 0.215827440 -0.423014970 H17 H 0.148320080 0.192601270 -0.253309000 H18 H 0.384372120 0.366372290 0.272805610 H19 H 0.419792710 0.331293720 0.083434380 H20 H 0.148312720 0.354479710 0.456604310 N1 N -0.091899220 -0.086436080 0.423949120 N2 N -0.091902050 0.633582310 0.259853170 N3 N 0.341897190 0.355622530 0.268103840 N4 N 0.341905200 0.191481800 -0.451916900 O1 O -0.009361100 0.754596470 0.149686660 O2 O -0.009356320 -0.207463520 0.368979730 O3 O 0.259353090 0.383200910 0.471663070 O4 O 0.259366060 0.163873460 -0.490407840 #END data_SH1_00171 loop_ _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 20.9942 _cell_length_b 8.9309 _cell_length_c 18.4866 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414150240 0.999946800 0.154793460 C2 C 0.460081660 1.123539400 0.130359880 C3 C 0.525284600 1.075624050 0.139818660 C4 C 0.574133800 1.169132300 0.121336320 C5 C 0.560350030 1.314051430 0.092711850 C6 C 0.494841920 1.363041670 0.083037380 C7 C 0.445110760 1.260323110 0.103331960 C8 C 0.460086650 0.876354850 0.179213810 C9 C 0.525287860 0.924261110 0.169728990 C10 C 0.574140180 0.830749960 0.188200070 C11 C 0.560359650 0.685839950 0.216837260 C12 C 0.494853060 0.636859270 0.226535270 C13 C 0.445118970 0.739579140 0.206253030 C14 C 0.368219150 1.050519580 0.214501200 C15 C 0.303016060 1.030990010 0.191345340 C16 C 0.254168870 1.069281400 0.236516980 C17 C 0.267956790 1.128512130 0.306531760 C18 C 0.333465480 1.148471140 0.330208510 C19 C 0.383194040 1.106430570 0.280587970 C20 C 0.368213250 0.949401010 0.095083680 C21 C 0.303012300 0.969076720 0.118220790 C22 C 0.254158760 0.930874860 0.073040820 C23 C 0.267936740 0.871590380 0.003035140 C24 C 0.333441900 0.851470650 -0.020621540 C25 C 0.383178210 0.893415440 0.029008340 C26 C 0.346260780 0.793979340 -0.088535380 C27 C 0.297408420 0.751623200 -0.138666020 C28 C 0.220378970 0.831100070 -0.044888240 C29 C 0.346295400 1.205917870 0.398128220 C30 C 0.297450850 1.248391690 0.448245230 C31 C 0.220406570 1.169090230 0.354447280 C32 C 0.482016960 1.503627050 0.055277630 C33 C 0.530864440 1.607380240 0.034782830 C34 C 0.607903120 1.413233690 0.073118550 C35 C 0.482030950 0.496283830 0.254308970 C36 C 0.530881950 0.392534630 0.274797070 C37 C 0.607915470 0.586663290 0.236428860 H1 H 0.623515000 1.135816760 0.127913220 H2 H 0.395971130 1.294937920 0.096491820 H3 H 0.623520460 0.864054350 0.181603610 H4 H 0.395979510 0.704978520 0.213108030 H5 H 0.204786920 1.055714870 0.220416350 H6 H 0.432335740 1.120540270 0.297312610 H7 H 0.204779130 0.944559830 0.089126660 H8 H 0.432316520 0.879179190 0.012295950 H9 H 0.170321600 1.158022000 0.341314740 H10 H 0.394883950 1.221208880 0.416278880 H11 H 0.394846170 0.778559890 -0.106671970 H12 H 0.170295830 0.842287760 -0.031769280 H13 H 0.199586470 0.746279320 -0.145176810 H14 H 0.199629740 1.253961520 0.454730720 H15 H 0.628703860 0.379103910 0.277445320 H16 H 0.657998790 0.613838200 0.231052990 H17 H 0.433444740 0.458736000 0.261743290 H18 H 0.628686990 1.620811270 0.032120320 H19 H 0.657987160 1.386054370 0.078481580 H20 H 0.433430080 1.541183660 0.047858270 N1 N 0.234759800 1.224523360 0.419984770 N2 N 0.234721840 0.775626200 -0.110419690 N3 N 0.593554250 1.548886950 0.046329990 N4 N 0.593569570 0.451017590 0.263227620 O1 O 0.302989980 0.700085240 -0.199563410 O2 O 0.303041510 1.299940180 0.509137470 O3 O 0.525276080 1.733434860 0.009886290 O4 O 0.525298430 0.266499040 0.299703970 #END data_SH1_00172 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 12.5918 _cell_length_b 13.1296 _cell_length_c 20.0983 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406847610 0.250029450 0.250010360 C2 C 0.473834360 0.241463340 0.186522970 C3 C 0.447876330 0.323044620 0.141101740 C4 C 0.498551270 0.329852480 0.081172400 C5 C 0.577068300 0.256031500 0.063794820 C6 C 0.603613290 0.173712850 0.109259080 C7 C 0.547957820 0.169942480 0.171777570 C8 C 0.339871420 0.345205630 0.235989380 C9 C 0.365851550 0.386573500 0.171393330 C10 C 0.315183060 0.471876120 0.148892720 C11 C 0.236653570 0.519701810 0.189522080 C12 C 0.210090060 0.478496570 0.254590650 C13 C 0.265737330 0.388494120 0.275990350 C14 C 0.339893490 0.154836920 0.264021760 C15 C 0.365889380 0.113452190 0.328610210 C16 C 0.315245130 0.028128590 0.351098040 C17 C 0.236707740 -0.019687770 0.310469570 C18 C 0.210124460 0.021538300 0.245410250 C19 C 0.265763010 0.111549710 0.224017720 C20 C 0.473819410 0.258604380 0.313504050 C21 C 0.447899700 0.176990350 0.358909040 C22 C 0.498587790 0.170168940 0.418833670 C23 C 0.577095870 0.243995130 0.436215270 C24 C 0.603597130 0.326349520 0.390769830 C25 C 0.547911530 0.330148870 0.328262770 C26 C 0.679765290 0.397442670 0.408088660 C27 C 0.736015910 0.394905370 0.470054320 C28 C 0.630870060 0.240761760 0.496174930 C29 C 0.133934020 -0.025355520 0.206460490 C30 C 0.077742170 -0.114971520 0.226898350 C31 C 0.182976050 -0.106154530 0.330735120 C32 C 0.679770440 0.102610900 0.091938140 C33 C 0.735980940 0.105112140 0.029957290 C34 C 0.630804250 0.259231650 0.003821290 C35 C 0.133918850 0.525409640 0.293545270 C36 C 0.077710520 0.615010510 0.273096130 C37 C 0.182913680 0.606159530 0.169249050 H1 H 0.480502040 0.390389690 0.046177620 H2 H 0.566719920 0.109090580 0.206309840 H3 H 0.333247630 0.504456480 0.100567000 H4 H 0.246967050 0.356683750 0.324371810 H5 H 0.333324250 -0.004466770 0.399417390 H6 H 0.246988100 0.143368840 0.175638970 H7 H 0.480569250 0.109607400 0.453816200 H8 H 0.566627080 0.391037890 0.293748460 H9 H 0.197722440 -0.141984290 0.378421500 H10 H 0.113552710 0.004716210 0.157963920 H11 H 0.700084370 0.459036550 0.374625420 H12 H 0.616183020 0.182107650 0.532976640 H13 H 0.743372150 0.308259880 0.555245600 H14 H 0.070498170 -0.212863760 0.306726280 H15 H 0.070432090 0.712867330 0.193250850 H16 H 0.197643910 0.641971020 0.121554990 H17 H 0.113555580 0.495359100 0.342050460 H18 H 0.743262770 0.191697130 -0.055264200 H19 H 0.616081980 0.317856660 -0.032994370 H20 H 0.700123830 0.041044510 0.125414850 N1 N 0.109458090 -0.149544000 0.291486250 N2 N 0.704366290 0.311221260 0.511220800 N3 N 0.704293400 0.188764590 -0.011226050 N4 N 0.109415130 0.649567480 0.208502850 O1 O 0.804319080 0.453072470 0.490569450 O2 O 0.009447940 -0.162609560 0.196955510 O3 O 0.804274230 0.046934240 0.009440620 O4 O 0.009409360 0.662642360 0.303032010 #END data_SH1_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 11.8556 _cell_length_b 17.9073 _cell_length_c 19.5332 _cell_angle_alpha 90.0 _cell_angle_beta 49.311 _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 0.986294080 0.635205700 0.251180790 C2 C 0.832972650 0.623708090 0.344637520 C3 C 0.731688590 0.681672280 0.362927440 C4 C 0.588396360 0.682065520 0.442895850 C5 C 0.539598270 0.624994760 0.508053060 C6 C 0.640910190 0.566473810 0.490112780 C7 C 0.790701000 0.568568850 0.404847930 C8 C 0.961741640 0.705921120 0.218064520 C9 C 0.810534860 0.732011270 0.285420330 C10 C 0.764661810 0.794599020 0.269622440 C11 C 0.866834480 0.833907060 0.186366310 C12 C 1.019193010 0.807978000 0.118259840 C13 C 1.061983690 0.741765990 0.138194980 C14 C 1.112068590 0.643067650 0.253970270 C15 C 1.223986290 0.586482320 0.198405560 C16 C 1.346424950 0.583335450 0.191272180 C17 C 1.362965600 0.636180750 0.238937840 C18 C 1.250781700 0.693292150 0.294984570 C19 C 1.123884460 0.694211570 0.300251230 C20 C 1.038370660 0.568109000 0.188063870 C21 C 1.178856050 0.540580700 0.158051310 C22 C 1.245533780 0.480716330 0.101058820 C23 C 1.175650520 0.445659750 0.071471540 C24 C 1.034256820 0.473058790 0.101395020 C25 C 0.968625270 0.536289840 0.161409740 C26 C 0.967514130 0.438692940 0.072343830 C27 C 1.031120860 0.375715200 0.012640120 C28 C 1.238114370 0.384902650 0.013834550 C29 C 1.267887330 0.744206590 0.340859500 C30 C 1.393375110 0.744166400 0.336454300 C31 C 1.484599440 0.635598880 0.234151080 C32 C 0.592521010 0.511468920 0.553681420 C33 C 0.443905910 0.508463370 0.638896080 C34 C 0.395868820 0.622673440 0.590076690 C35 C 1.117245720 0.846457030 0.037852160 C36 C 1.076703210 0.912443930 0.016810130 C37 C 0.826423860 0.897543810 0.166815790 H1 H 0.510141230 0.724976410 0.458270120 H2 H 0.867805650 0.525376550 0.390297000 H3 H 0.651694790 0.815347500 0.319109650 H4 H 1.175161880 0.721605730 0.088202440 H5 H 1.432070570 0.541380530 0.149986900 H6 H 1.039084120 0.736400640 0.341730940 H7 H 1.351042680 0.458965910 0.077536160 H8 H 0.863203920 0.557495120 0.184417080 H9 H 1.573443280 0.595056360 0.194034060 H10 H 1.185047050 0.786938800 0.382748920 H11 H 0.862276420 0.458643750 0.094214150 H12 H 1.343148900 0.360833770 -0.011779540 H13 H 1.216433510 0.308531450 -0.055115200 H14 H 1.586739090 0.685156850 0.275823280 H15 H 0.894305630 0.979972800 0.074184250 H16 H 0.715297380 0.920791230 0.213626950 H17 H 1.230885370 0.827631160 -0.013286510 H18 H 0.247510930 0.567057490 0.710025620 H19 H 0.313055110 0.663995800 0.609054680 H20 H 0.667024920 0.467656310 0.541000180 N1 N 1.497284210 0.685999540 0.279713810 N2 N 1.169891600 0.353014680 -0.012900800 N3 N 0.352996300 0.568323620 0.650118420 N4 N 0.924857850 0.933400380 0.087931560 O1 O 0.982716790 0.341085240 -0.017286180 O2 O 1.420140830 0.785993330 0.373723920 O3 O 0.389068620 0.462949960 0.699776260 O4 O 1.153172820 0.950759380 -0.051396880 #END data_SH1_00174 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2645 _cell_length_b 15.0922 _cell_length_c 16.5483 _cell_angle_alpha 131.5521 _cell_angle_beta 69.1555 _cell_angle_gamma 130.9814 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388448080 0.607981920 0.359904660 C2 C 0.280871570 0.440809160 0.300204550 C3 C 0.339487290 0.363577120 0.225014670 C4 C 0.260970360 0.212974750 0.163139640 C5 C 0.121056590 0.132704410 0.173252780 C6 C 0.061360700 0.209687090 0.248761350 C7 C 0.148409380 0.368396640 0.312083280 C8 C 0.514738650 0.617954980 0.310774610 C9 C 0.482693670 0.472049800 0.231492140 C10 C 0.581117080 0.455473480 0.177624310 C11 C 0.715410380 0.582907570 0.200154210 C12 C 0.748409930 0.730105610 0.279843650 C13 C 0.641097120 0.741594070 0.334353530 C14 C 0.353369970 0.674930510 0.344304980 C15 C 0.349984890 0.790960830 0.448690710 C16 C 0.320546880 0.865714010 0.453584890 C17 C 0.293261020 0.828514390 0.355161690 C18 C 0.296494380 0.711867160 0.249805790 C19 C 0.328011480 0.636461150 0.249080050 C20 C 0.404782770 0.698210150 0.484343120 C21 C 0.381461860 0.805212320 0.534440940 C22 C 0.390910750 0.897573540 0.645287420 C23 C 0.423863780 0.887643280 0.711054960 C24 C 0.447473970 0.780224420 0.661206930 C25 C 0.436311250 0.685501860 0.544102450 C26 C 0.479311640 0.771513520 0.725652720 C27 C 0.490858880 0.864812930 0.842294170 C28 C 0.434727330 0.978299510 0.823575080 C29 C 0.269924100 0.676721440 0.154976660 C30 C 0.238362010 0.750509770 0.154069850 C31 C 0.262938370 0.900537410 0.355310320 C32 C -0.074254860 0.130884960 0.257915940 C33 C -0.162461140 -0.027052540 0.195592580 C34 C 0.036910620 -0.019742990 0.112660410 C35 C 0.878795320 0.852790810 0.301059180 C36 C 0.986902840 0.843551950 0.247637230 C37 C 0.818930110 0.572610340 0.148064060 H1 H 0.302550260 0.152352990 0.106066810 H2 H 0.105647390 0.427671580 0.368820580 H3 H 0.559664320 0.347105240 0.117708490 H4 H 0.663826070 0.850480030 0.394037180 H5 H 0.317357750 0.953305280 0.530955610 H6 H 0.330869960 0.549149820 0.171258750 H7 H 0.373867060 0.978890890 0.684913660 H8 H 0.453593840 0.604732930 0.505501700 H9 H 0.258341320 0.988762940 0.430037060 H10 H 0.272079070 0.590095680 0.076144690 H11 H 0.497074640 0.691953480 0.689371770 H12 H 0.418804420 1.061389060 0.867510310 H13 H 0.473580480 1.033354790 0.965786220 H14 H 0.215568830 0.916576690 0.262342660 H15 H 1.019539980 0.685792840 0.132320820 H16 H 0.803422730 0.467435330 0.087568690 H17 H 0.904424420 0.962841240 0.360216560 H18 H -0.155238840 -0.204064930 0.079127790 H19 H 0.072827790 -0.085965510 0.054493380 H20 H -0.119686800 0.187106540 0.313870370 N1 N 0.237700980 0.863247040 0.261468990 N2 N 0.465849690 0.966516600 0.883421610 N3 N -0.094350210 -0.092404050 0.123835000 N4 N 0.944340700 0.694369590 0.170874650 O1 O 0.518190350 0.867110740 0.907084120 O2 O 0.213296030 0.729086600 0.076045870 O3 O -0.282857090 -0.107826190 0.196803580 O4 O 1.105008910 0.943433120 0.259647880 #END data_SH1_00175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.4654 _cell_length_b 11.6946 _cell_length_c 14.41 _cell_angle_alpha 106.6489 _cell_angle_beta 108.4644 _cell_angle_gamma 115.4659 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206740270 0.848947690 0.889742020 C2 C 0.276369740 0.809813870 0.925891220 C3 C 0.366793430 0.938779230 1.015998980 C4 C 0.439417660 0.928502950 1.061027690 C5 C 0.425387300 0.789903640 1.018558550 C6 C 0.334571590 0.659629080 0.927884120 C7 C 0.260350430 0.676297720 0.883355550 C8 C 0.267059060 1.014019240 0.968823890 C9 C 0.361090930 1.063819600 1.042293360 C10 C 0.426667250 1.208035600 1.119811890 C11 C 0.401710710 1.308849770 1.127696250 C12 C 0.307206590 1.259519040 1.054029630 C13 C 0.240732460 1.106494620 0.973798540 C14 C 0.162363010 0.805415610 0.764836460 C15 C 0.062150480 0.708429570 0.709130590 C16 C 0.008637180 0.656146940 0.596941450 C17 C 0.052284130 0.697891700 0.535342240 C18 C 0.153107560 0.795474000 0.590848280 C19 C 0.206334780 0.847504060 0.709150890 C20 C 0.121167310 0.766510230 0.899419590 C21 C 0.036924910 0.684601980 0.791539470 C22 C -0.047758630 0.602872200 0.781169390 C23 C -0.052414640 0.598963030 0.877352240 C24 C 0.032078550 0.681121800 0.986200870 C25 C 0.119543290 0.765527660 0.992671320 C26 C 0.026789320 0.676564820 1.078815780 C27 C -0.059596610 0.593199470 1.074014060 C28 C -0.136208290 0.518093600 0.871687560 C29 C 0.194675870 0.835229440 0.530412190 C30 C 0.142871520 0.784564650 0.412654400 C31 C 0.001548520 0.648304960 0.421699680 C32 C 0.321736360 0.525931610 0.887363260 C33 C 0.394747630 0.507200490 0.930600280 C34 C 0.496394770 0.773172300 1.060967550 C35 C 0.283767370 1.358060430 1.062368980 C36 C 0.348954170 1.510726600 1.141669210 C37 C 0.465239720 1.455969240 1.204571940 H1 H 0.508012000 1.023719210 1.128753400 H2 H 0.192145060 0.580333660 0.815712620 H3 H 0.497769830 1.248210340 1.175972600 H4 H 0.169922330 1.067722930 0.918163020 H5 H -0.066763180 0.583156810 0.553130450 H6 H 0.281611870 0.920358450 0.751952230 H7 H -0.112054800 0.540371030 0.701086250 H8 H 0.183280140 0.827507420 1.073165010 H9 H -0.073823980 0.575327540 0.373666840 H10 H 0.269659980 0.907807060 0.570921480 H11 H 0.089254870 0.737307790 1.160213420 H12 H -0.202521530 0.453651780 0.794060860 H13 H -0.200201010 0.456855510 0.958606800 H14 H 0.006742500 0.652514490 0.282631530 H15 H 0.486820310 1.655928960 1.266694600 H16 H 0.537108170 1.502179410 1.262671150 H17 H 0.213627860 1.322479130 1.007941810 H18 H 0.533626810 0.630211800 1.050963130 H19 H 0.566214340 0.864282070 1.128510040 H20 H 0.254424340 0.428297080 0.819900830 N1 N 0.044450320 0.689370560 0.365857820 N2 N -0.138520050 0.516401940 0.963528710 N3 N 0.481217030 0.641456810 1.019394950 N4 N 0.439830670 1.548348550 1.210144570 O1 O -0.072702330 0.580997750 1.149639890 O2 O 0.171780490 0.812071940 0.351041440 O3 O 0.391598880 0.395420520 0.901686220 O4 O 0.336304220 1.607186710 1.156556370 #END data_SH1_00176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.3681 _cell_length_b 20.9558 _cell_length_c 27.4033 _cell_angle_alpha 90.0 _cell_angle_beta 33.0796 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174429990 0.442407450 0.246539120 C2 C 0.166299280 0.494796180 0.290545870 C3 C 0.044417250 0.500221080 0.384283270 C4 C 0.017026150 0.544230400 0.436394870 C5 C 0.109367590 0.584693100 0.397708850 C6 C 0.232242460 0.579504300 0.303414160 C7 C 0.256417630 0.532375980 0.251415860 C8 C 0.044183180 0.418501190 0.325153300 C9 C -0.030357090 0.453500340 0.405476110 C10 C -0.150133770 0.439781730 0.483772170 C11 C -0.200958450 0.390779380 0.485663730 C12 C -0.126489470 0.355354190 0.405083580 C13 C -0.000841330 0.371644660 0.324320220 C14 C 0.222211890 0.466551270 0.167630560 C15 C 0.328763970 0.431477230 0.087414390 C16 C 0.386161430 0.445383020 0.008893850 C17 C 0.340263120 0.494644110 0.006667780 C18 C 0.233059640 0.530143420 0.087140300 C19 C 0.175936560 0.513657820 0.168145590 C20 C 0.265046140 0.389786410 0.202824050 C21 C 0.354995640 0.384472960 0.108963680 C22 C 0.444809240 0.340302630 0.057065860 C23 C 0.449157690 0.299572140 0.096092780 C24 C 0.358934760 0.304644420 0.190513060 C25 C 0.266186490 0.351939560 0.242281670 C26 C 0.363985720 0.264969350 0.227639500 C27 C 0.455586620 0.217631140 0.177196180 C28 C 0.538015730 0.254053030 0.046727300 C29 C 0.189352170 0.577756990 0.084254830 C30 C 0.244970260 0.594840620 0.004280930 C31 C 0.394709510 0.510702170 -0.070924230 C32 C 0.320993250 0.618929330 0.266613300 C33 C 0.298657500 0.666104380 0.317286650 C34 C 0.086724920 0.630055290 0.447294650 C35 C -0.176612070 0.307984730 0.407648650 C36 C -0.301440070 0.291103510 0.487377040 C37 C -0.321581390 0.374910290 0.563022250 H1 H -0.073812700 0.549256860 0.506970240 H2 H 0.347538720 0.527823350 0.180982040 H3 H -0.208056840 0.465368850 0.545021880 H4 H 0.056077060 0.345732900 0.263573070 H5 H 0.466346910 0.419745880 -0.052283160 H6 H 0.095894520 0.539627110 0.228815480 H7 H 0.513447550 0.335354990 -0.013595370 H8 H 0.198128870 0.356401880 0.312809000 H9 H 0.474884190 0.486749370 -0.133911960 H10 H 0.109622470 0.604461640 0.143770520 H11 H 0.297280000 0.268353240 0.297844800 H12 H 0.608783190 0.246985670 -0.024000890 H13 H 0.605338460 0.183176300 0.048520480 H14 H 0.390027120 0.568706200 -0.128209180 H15 H -0.455426220 0.317288700 0.619824130 H16 H -0.383597520 0.398826450 0.626066930 H17 H -0.121980870 0.281333780 0.348052950 H18 H 0.157941170 0.700580420 0.445974810 H19 H -0.002140680 0.637193350 0.517949340 H20 H 0.412733480 0.615456840 0.196505120 N1 N 0.349562970 0.557258120 -0.071074860 N2 N 0.539916680 0.216381990 0.085185580 N3 N 0.175337180 0.667484250 0.409150730 N4 N -0.366972910 0.328589760 0.562863490 O1 O 0.469027780 0.180226680 0.202592410 O2 O 0.214706900 0.635711650 -0.006204380 O3 O 0.369334940 0.703285420 0.292180040 O4 O -0.355288540 0.250468770 0.497567360 #END data_SH1_00177 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.6387 _cell_length_b 9.4049 _cell_length_c 21.1765 _cell_angle_alpha 89.6452 _cell_angle_beta 56.7173 _cell_angle_gamma 129.2439 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931206760 0.305419370 0.790848780 C2 C 1.090662180 0.371477270 0.732871770 C3 C 1.212506420 0.541552570 0.640522200 C4 C 1.364333660 0.624755270 0.577154230 C5 C 1.401629090 0.542733540 0.602736010 C6 C 1.279616480 0.371577270 0.695556920 C7 C 1.121537920 0.289455630 0.759732750 C8 C 0.975010570 0.455923790 0.721745790 C9 C 1.141694040 0.593272650 0.633710350 C10 C 1.206029050 0.740381870 0.561927870 C11 C 1.107738980 0.757404400 0.574473220 C12 C 0.939876160 0.619701300 0.662882570 C13 C 0.877888880 0.467353000 0.736296720 C14 C 0.771175080 0.061235140 0.838331130 C15 C 0.649597900 -0.039797940 0.934754540 C16 C 0.497343680 -0.257786030 0.990179380 C17 C 0.459330110 -0.384621820 0.952279560 C18 C 0.581071040 -0.284046210 0.855293400 C19 C 0.739632280 -0.053865950 0.799845540 C20 C 0.888003140 0.333047860 0.870450630 C21 C 0.721137900 0.126640420 0.954422870 C22 C 0.657275040 0.114293060 1.034151930 C23 C 0.756250580 0.306124960 1.033917010 C24 C 0.924296280 0.514434910 0.949663670 C25 C 0.985752270 0.518750830 0.867517060 C26 C 1.019108370 0.699229710 0.950192840 C27 C 0.960100930 0.698128650 1.031251230 C28 C 0.697946800 0.303053170 1.112591030 C29 C 0.542985570 -0.408364400 0.819282260 C30 C 0.385897340 -0.637599780 0.873373660 C31 C 0.307251940 -0.605773800 1.005172690 C32 C 1.316995660 0.293281950 0.719615230 C33 C 1.473598320 0.372960030 0.656707250 C34 C 1.553231530 0.620925230 0.541413490 C35 C 0.845742720 0.637513830 0.674298860 C36 C 0.905291790 0.788128080 0.602059370 C37 C 1.166553760 0.903391580 0.504229170 H1 H 1.458001980 0.752544090 0.507347150 H2 H 1.029019620 0.161803420 0.829265800 H3 H 1.330875800 0.845423150 0.495120510 H4 H 0.752965640 0.363318160 0.802712010 H5 H 0.403862680 -0.337579480 1.062819870 H6 H 0.831974680 0.023930740 0.727369480 H7 H 0.532306450 -0.038758080 1.098134310 H8 H 1.110795150 0.672673450 0.804037120 H9 H 0.209308030 -0.693970340 1.077987690 H10 H 0.632702810 -0.335099760 0.747188110 H11 H 1.144326840 0.855075480 0.887860590 H12 H 0.574328210 0.155087090 1.178344280 H13 H 0.750094990 0.482259570 1.168320780 H14 H 0.163155920 -0.882988180 1.006948010 H15 H 1.115430570 1.023300950 0.466136930 H16 H 1.290076990 1.012168130 0.436171170 H17 H 0.720668100 0.535795160 0.739817110 H18 H 1.696309820 0.598961870 0.521992670 H19 H 1.651327310 0.748276490 0.470910450 H20 H 1.227074120 0.165923950 0.788515410 N1 N 0.274868220 -0.721081250 0.967694840 N2 N 0.793799550 0.486017100 1.110371390 N3 N 1.584935670 0.540728780 0.567358950 N4 N 1.071356610 0.915929550 0.517975300 O1 O 1.032039350 0.849884950 1.039905200 O2 O 0.338684280 -0.763020590 0.849266120 O3 O 1.520198320 0.316700230 0.670103600 O4 O 0.833967980 0.818024250 0.604114570 #END data_SH1_00178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1796 _cell_length_b 13.2697 _cell_length_c 24.3456 _cell_angle_alpha 91.6601 _cell_angle_beta 93.9857 _cell_angle_gamma 40.0547 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655852350 0.738966180 0.806292380 C2 C 0.699661560 0.693927890 0.746194760 C3 C 0.599697800 0.682742820 0.719509740 C4 C 0.618756520 0.643791660 0.665554000 C5 C 0.737755830 0.614299230 0.635821360 C6 C 0.838801530 0.625341580 0.662406710 C7 C 0.813929560 0.666786680 0.719307820 C8 C 0.520211890 0.752297790 0.811072860 C9 C 0.489806470 0.718494760 0.759235540 C10 C 0.373084720 0.723723000 0.754363180 C11 C 0.281656550 0.762707870 0.800695040 C12 C 0.311588080 0.796868630 0.852998560 C13 C 0.435885510 0.789754640 0.855988150 C14 C 0.811335080 0.619562380 0.847821700 C15 C 0.834084780 0.694493020 0.881682710 C16 C 0.965833870 0.609009890 0.921584110 C17 C 1.080478280 0.445671870 0.929566310 C18 C 1.058368140 0.369462450 0.895644520 C19 C 0.917591250 0.464709010 0.854175090 C20 C 0.592210940 0.890087500 0.820069290 C21 C 0.699911270 0.860143880 0.864687680 C22 C 0.665884770 0.979333590 0.883590190 C23 C 0.523648760 1.133166200 0.859024610 C24 C 0.414687180 1.164184140 0.814103060 C25 C 0.455973550 1.034623620 0.795707980 C26 C 0.277268680 1.313596430 0.790597070 C27 C 0.234191750 1.443978660 0.808341190 C28 C 0.483325280 1.258102920 0.876502910 C29 C 1.170116330 0.211207200 0.903718410 C30 C 1.310932680 0.114523130 0.944768610 C31 C 1.215931870 0.353546370 0.969331390 C32 C 0.953705010 0.596526890 0.633237490 C33 C 0.980215720 0.555135160 0.576598510 C34 C 0.762239960 0.574437330 0.581160730 C35 C 0.222341610 0.834510900 0.897612970 C36 C 0.098182090 0.842168660 0.895426190 C37 C 0.162118520 0.769720400 0.798090670 H1 H 0.545208520 0.634617030 0.644564200 H2 H 0.888172550 0.675582480 0.739808620 H3 H 0.347893890 0.698828140 0.715884980 H4 H 0.459897110 0.814868240 0.894662500 H5 H 0.985706950 0.662500040 0.947561400 H6 H 0.899117130 0.409879550 0.828484730 H7 H 0.744814720 0.959910870 0.917047660 H8 H 0.376115710 1.055561210 0.762254030 H9 H 1.241940050 0.400564350 0.996424600 H10 H 1.154787330 0.153353690 0.878697410 H11 H 0.195371280 1.337937990 0.757140770 H12 H 0.557528120 1.245635450 0.909691570 H13 H 0.320171250 1.492414890 0.865693260 H14 H 1.420674460 0.133571250 1.005157770 H15 H -0.009343370 0.811565160 0.840052350 H16 H 0.131784880 0.746014000 0.760801630 H17 H 0.243657400 0.860135020 0.936726570 H18 H 0.892188130 0.518191260 0.514172890 H19 H 0.692442980 0.563572830 0.558136710 H20 H 1.029533480 0.604433190 0.652634180 N1 N 1.321789560 0.200159460 0.975933760 N2 N 0.348755380 1.401591810 0.852633060 N3 N 0.875082260 0.547320030 0.554202220 N4 N 0.077973130 0.806725940 0.842328330 O1 O 0.116893010 1.579988790 0.790821230 O2 O 1.417069690 -0.025342760 0.955558030 O3 O 1.077328790 0.527267790 0.546882940 O4 O 0.012263440 0.873865150 0.931868650 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 43.2102 _cell_length_b 9.6283 _cell_length_c 14.8893 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.627510210 0.977168060 0.424206260 C2 C 0.609042460 1.056370670 0.352686590 C3 C 0.618714220 1.014572230 0.263814980 C4 C 0.605170800 1.072616520 0.189901680 C5 C 0.581474860 1.174535700 0.201052400 C6 C 0.571619880 1.217114560 0.290291620 C7 C 0.586613240 1.152822020 0.365965270 C8 C 0.648758800 0.885691390 0.366685010 C9 C 0.643032390 0.910052970 0.272386400 C10 C 0.659534620 0.838954370 0.209064850 C11 C 0.682398830 0.740732650 0.236631850 C12 C 0.688288940 0.715670630 0.331420330 C13 C 0.670283830 0.793252430 0.395459040 C14 C 0.645206660 1.072763110 0.488638100 C15 C 0.635819040 1.046842620 0.580252960 C16 C 0.648777070 1.121072740 0.648799900 C17 C 0.671585910 1.224077960 0.629337580 C18 C 0.681150330 1.250728210 0.537293280 C19 C 0.666795050 1.169730510 0.467513710 C20 C 0.607024660 0.893858510 0.488813690 C21 C 0.612438020 0.937296640 0.580360400 C22 C 0.596506290 0.876178590 0.649042190 C23 C 0.574541470 0.769455060 0.629787610 C24 C 0.568971550 0.725194480 0.537814500 C25 C 0.586354930 0.792840110 0.467887760 C26 C 0.547644650 0.621751360 0.519903110 C27 C 0.530126910 0.553248210 0.588588310 C28 C 0.557769010 0.704083200 0.696651460 C29 C 0.703261100 1.350714190 0.519180010 C30 C 0.717800860 1.432348520 0.587716560 C31 C 0.685463680 1.302214680 0.696060700 C32 C 0.548652540 1.315919710 0.300341420 C33 C 0.533467800 1.381047950 0.225850590 C34 C 0.566984550 1.236679050 0.128638620 C35 C 0.710483100 0.620308640 0.357395240 C36 C 0.728627780 0.542135880 0.294655370 C37 C 0.699772350 0.665895770 0.175452440 H1 H 0.612018340 1.043014150 0.122426710 H2 H 0.579561740 1.183284230 0.433027040 H3 H 0.655675480 0.855347460 0.137816210 H4 H 0.674359460 0.775933990 0.466442910 H5 H 0.642125980 1.103600590 0.718182570 H6 H 0.673637150 1.188182100 0.398466900 H7 H 0.600146610 0.906923860 0.718376660 H8 H 0.582508700 0.761170860 0.398894130 H9 H 0.679741520 1.289270350 0.766427430 H10 H 0.710544560 1.371353870 0.450909440 H11 H 0.543324380 0.588041490 0.451687030 H12 H 0.560438120 0.730490180 0.766977520 H13 H 0.525064430 0.556696230 0.725992860 H14 H 0.716901360 1.455189810 0.725106160 H15 H 0.733749950 0.519798120 0.158012500 H16 H 0.696922960 0.677969820 0.103563970 H17 H 0.715047810 0.600878820 0.427768900 H18 H 0.534273310 1.377256490 0.087684720 H19 H 0.572867050 1.211218980 0.059828670 H20 H 0.541146000 1.348341150 0.366460220 N1 N 0.706858670 1.398431400 0.675810890 N2 N 0.537250030 0.604005900 0.676596060 N3 N 0.544762060 1.332279260 0.141108240 N4 N 0.721127980 0.574140650 0.203288380 O1 O 0.510822900 0.461293150 0.580832250 O2 O 0.737440780 1.522816970 0.579779060 O3 O 0.513051260 1.468846900 0.226558610 O4 O 0.748707970 0.455852570 0.309639210 #END data_SH1_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 8.8911 _cell_length_b 18.3899 _cell_length_c 26.9401 _cell_angle_alpha 90.0 _cell_angle_beta 56.1642 _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 0.189423530 0.244401300 0.529298680 C2 C 0.095842780 0.170794700 0.554133440 C3 C 0.191465120 0.114389680 0.509978180 C4 C 0.130738390 0.044275730 0.522900560 C5 C -0.027353390 0.027187010 0.580147840 C6 C -0.124291440 0.083671870 0.624813920 C7 C -0.054769770 0.156668480 0.608988240 C8 C 0.348676830 0.224003110 0.466251550 C9 C 0.346290700 0.146969890 0.456166580 C10 C 0.476862730 0.117111090 0.402602900 C11 C 0.615234300 0.162406600 0.356818710 C12 C 0.618500630 0.239983850 0.366648310 C13 C 0.477874150 0.268765230 0.423848070 C14 C 0.064669840 0.302313850 0.529672770 C15 C 0.053618210 0.364784670 0.564085660 C16 C -0.050875810 0.423018970 0.570241650 C17 C -0.148729380 0.421721440 0.542518840 C18 C -0.138247890 0.359034950 0.507812410 C19 C -0.026296270 0.299082600 0.502690470 C20 C 0.248481810 0.280484750 0.567152070 C21 C 0.166167360 0.351416990 0.587037430 C22 C 0.200729460 0.393135220 0.621554500 C23 C 0.318342570 0.366238000 0.637790850 C24 C 0.401678850 0.294900100 0.617940970 C25 C 0.360926650 0.253096120 0.581653820 C26 C 0.515361640 0.269363380 0.633925330 C27 C 0.557502100 0.310169370 0.670005080 C28 C 0.358014430 0.406123430 0.672638500 C29 C -0.233550040 0.358336110 0.481143130 C30 C -0.345648610 0.417472730 0.485744740 C31 C -0.256478230 0.479136000 0.547264910 C32 C -0.277269870 0.066537600 0.680117240 C33 C -0.348483880 -0.005776220 0.696676160 C34 C -0.094816200 -0.042818940 0.595621190 C35 C 0.753127590 0.283363420 0.322010020 C36 C 0.894174290 0.255707970 0.264810420 C37 C 0.750674070 0.135094290 0.301779760 H1 H 0.200116220 0.000917880 0.490516220 H2 H -0.125300140 0.199497430 0.641737400 H3 H 0.478102040 0.059410290 0.393907270 H4 H 0.478131450 0.326499380 0.431981410 H5 H -0.061466060 0.470593100 0.595855570 H6 H -0.016855070 0.251866120 0.476984390 H7 H 0.140600360 0.446592610 0.637065650 H8 H 0.421871270 0.199774260 0.566434490 H9 H -0.272122650 0.527974480 0.572236060 H10 H -0.226669460 0.311950380 0.455213040 H11 H 0.578077410 0.216343360 0.619388720 H12 H 0.301932300 0.459755890 0.689377170 H13 H 0.497409990 0.409045810 0.712787490 H14 H -0.425641390 0.518738620 0.524425280 H15 H 0.977836930 0.158504550 0.219342200 H16 H 0.758680110 0.077996560 0.290607690 H17 H 0.756796700 0.341164960 0.328867070 H18 H -0.292295050 -0.108763650 0.660758550 H19 H -0.031211750 -0.088217290 0.565126590 H20 H -0.350415410 0.108168350 0.713681170 N1 N -0.347028700 0.476442360 0.520710400 N2 N 0.469119250 0.379462930 0.687241210 N3 N -0.243837040 -0.057333280 0.649806900 N4 N 0.879169870 0.178971560 0.259528390 O1 O 0.655197800 0.293319070 0.686801440 O2 O -0.435367590 0.422888220 0.464305780 O3 O -0.481422040 -0.027189640 0.743807390 O4 O 1.019099330 0.288552950 0.222326310 #END data_SH1_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 14.8154 _cell_length_b 13.2755 _cell_length_c 17.2538 _cell_angle_alpha 90.0 _cell_angle_beta 65.9171 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185798800 0.027124840 0.189329460 C2 C 0.247524760 0.123840000 0.172449480 C3 C 0.264769660 0.163870800 0.089719930 C4 C 0.318468720 0.250204690 0.061782950 C5 C 0.357305630 0.300422060 0.114726330 C6 C 0.340245300 0.260577640 0.198068980 C7 C 0.283199900 0.169417760 0.224536380 C8 C 0.169643930 0.016206480 0.107408270 C9 C 0.217075200 0.097967170 0.049895200 C10 C 0.211841630 0.102874600 -0.027245210 C11 C 0.159343170 0.026907820 -0.050548240 C12 C 0.111422540 -0.055606740 0.007010100 C13 C 0.119127490 -0.057336510 0.087516190 C14 C 0.236928900 -0.064341850 0.208045890 C15 C 0.175949890 -0.106367350 0.290087820 C16 C 0.207651820 -0.188723310 0.319415470 C17 C 0.301138220 -0.232829000 0.268593360 C18 C 0.362908130 -0.190944700 0.185953380 C19 C 0.326144790 -0.104141650 0.157966850 C20 C 0.089098090 0.032816460 0.269427880 C21 C 0.085429450 -0.046871790 0.327675680 C22 C 0.005287660 -0.055716150 0.403448960 C23 C -0.074539690 0.014107810 0.424609030 C24 C -0.071365230 0.094501940 0.366300500 C25 C 0.014711100 0.100544030 0.287287230 C26 C -0.149068450 0.161733460 0.387420070 C27 C -0.235320020 0.156927200 0.465741730 C28 C -0.157418070 0.008713710 0.500403400 C29 C 0.453320940 -0.234242620 0.137237060 C30 C 0.491143640 -0.320621130 0.164019430 C31 C 0.336862760 -0.316215090 0.295110670 C32 C 0.378199280 0.309794880 0.248835680 C33 C 0.435135750 0.400575850 0.223588260 C34 C 0.412158070 0.388005850 0.089669680 C35 C 0.060759710 -0.128784160 -0.016179030 C36 C 0.052294310 -0.128329670 -0.096007660 C37 C 0.151681890 0.028136750 -0.127785310 H1 H 0.332466550 0.281815540 -0.000090320 H2 H 0.269725940 0.138604800 0.286495730 H3 H 0.246824320 0.163501280 -0.071585280 H4 H 0.083857830 -0.118305140 0.131254680 H5 H 0.163251150 -0.221718630 0.380813130 H6 H 0.371205820 -0.071874930 0.096508900 H7 H 0.000730630 -0.114898430 0.448301240 H8 H 0.018362830 0.160005890 0.243013650 H9 H 0.295780310 -0.352285370 0.355736950 H10 H 0.499860250 -0.203658850 0.075637520 H11 H -0.147443180 0.221843160 0.344476330 H12 H -0.165989710 -0.048707950 0.547539280 H13 H -0.291834620 0.070921480 0.574325040 H14 H 0.450673980 -0.417221890 0.265909670 H15 H 0.096593320 -0.042828890 -0.204751000 H16 H 0.185089710 0.086741490 -0.174500000 H17 H 0.024833300 -0.190516350 0.026191010 H18 H 0.487897270 0.497776170 0.121912810 H19 H 0.428437130 0.422946160 0.028655620 H20 H 0.365928300 0.280776830 0.310973150 N1 N 0.425084150 -0.356151460 0.245980780 N2 N -0.231415900 0.075429890 0.518659370 N3 N 0.447798940 0.433656020 0.140780030 N4 N 0.101815740 -0.044316240 -0.148038050 O1 O -0.307922670 0.211694660 0.491041000 O2 O 0.569290330 -0.364948630 0.126708450 O3 O 0.472094690 0.450231650 0.262753900 O4 O 0.009809990 -0.188423420 -0.123161120 #END data_SH1_00182 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1416 _cell_length_b 32.0055 _cell_length_c 13.525 _cell_angle_alpha 90.0 _cell_angle_beta 37.7917 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381683360 0.879063890 0.850636690 C2 C 0.459395450 0.873452070 0.688292450 C3 C 0.354056260 0.891786170 0.694371670 C4 C 0.400067920 0.890282350 0.561896250 C5 C 0.552451600 0.870530090 0.417890780 C6 C 0.659110750 0.852011270 0.410877630 C7 C 0.605019720 0.854431020 0.553699120 C8 C 0.220731330 0.902557510 0.950056290 C9 C 0.207919680 0.909610870 0.854654580 C10 C 0.073375200 0.930131620 0.920216360 C11 C -0.054042140 0.944513440 1.083107110 C12 C -0.041992480 0.937526850 1.179856920 C13 C 0.102227060 0.915746860 1.105159510 C14 C 0.352319410 0.837650730 0.927489820 C15 C 0.439000070 0.837541070 0.954463800 C16 C 0.429581900 0.803460760 1.022236330 C17 C 0.333792210 0.768076440 1.066091380 C18 C 0.246207850 0.767964530 1.039313380 C19 C 0.260128970 0.804632430 0.967539480 C20 C 0.494331000 0.902595660 0.836665160 C21 C 0.525963840 0.877308480 0.898843320 C22 C 0.624002040 0.892362750 0.897888610 C23 C 0.694758500 0.933118120 0.835212920 C24 C 0.663465220 0.958747860 0.772434440 C25 C 0.559319610 0.941450100 0.776188820 C26 C 0.732617110 0.998174730 0.711989520 C27 C 0.836565000 1.015914380 0.707239120 C28 C 0.794906250 0.949909890 0.831257420 C29 C 0.153771580 0.733535120 1.082238650 C30 C 0.138466960 0.696766750 1.153774800 C31 C 0.319912620 0.732763320 1.135091410 C32 C 0.806427050 0.832952750 0.270816680 C33 C 0.862310620 0.830237620 0.127510660 C34 C 0.605098320 0.868102010 0.280308960 C35 C -0.166081680 0.951587390 1.337491420 C36 C -0.310498860 0.973315800 1.413887030 C37 C -0.192883010 0.965448680 1.155557520 H1 H 0.323158580 0.903817230 0.563353240 H2 H 0.682975680 0.840792620 0.550691600 H3 H 0.060800160 0.935824690 0.851114580 H4 H 0.113328240 0.910252370 1.175472410 H5 H 0.493526540 0.802594880 1.043751820 H6 H 0.195669240 0.805109340 0.946651640 H7 H 0.649668020 0.873993020 0.943885700 H8 H 0.534604440 0.960117620 0.729896560 H9 H 0.380955570 0.730149310 1.159357450 H10 H 0.088101010 0.733133900 1.062834580 H11 H 0.710110910 1.017504810 0.664974900 H12 H 0.824747320 0.933013940 0.875467960 H13 H 0.933072760 1.000387150 0.769137640 H14 H 0.219462320 0.674189130 1.225628620 H15 H -0.412115130 0.993935060 1.361118930 H16 H -0.212029030 0.971996800 1.092478410 H17 H -0.158322020 0.946548780 1.410542100 H18 H 0.786632110 0.847694880 0.046293140 H19 H 0.533478410 0.881051560 0.274784940 H20 H 0.886718590 0.819074710 0.264318480 N1 N 0.228930770 0.699925230 1.175158910 N2 N 0.859843920 0.988337610 0.771580900 N3 N 0.749039940 0.849329040 0.146509490 N4 N -0.310830340 0.978632500 1.309013970 O1 O 0.903940240 1.050114640 0.657077150 O2 O 0.060981400 0.664740470 1.196271220 O3 O 0.989053420 0.814301510 -0.002129770 O4 O -0.427122050 0.987070320 1.551177140 #END data_SH1_00183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.3576 _cell_length_b 18.8732 _cell_length_c 25.3558 _cell_angle_alpha 90.0 _cell_angle_beta 39.5365 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164998910 0.736068300 0.883988680 C2 C 0.150411250 0.786422000 0.851302030 C3 C 0.085435100 0.768473950 0.886474830 C4 C 0.062404110 0.806832830 0.865562750 C5 C 0.102857520 0.864581240 0.808893590 C6 C 0.168305420 0.882956680 0.773247310 C7 C 0.190259190 0.840900520 0.797288440 C8 C 0.101418770 0.687454340 0.941575450 C9 C 0.055433020 0.707875820 0.941756500 C10 C -0.004667660 0.671363930 0.989150060 C11 C -0.021662550 0.613088210 1.038338950 C12 C 0.024370330 0.592230100 1.038467070 C13 C 0.087048760 0.632404800 0.987466700 C14 C 0.233620640 0.695923870 0.815100660 C15 C 0.277661860 0.709950270 0.819282590 C16 C 0.341580390 0.679321090 0.763330940 C17 C 0.364472540 0.633502670 0.700915700 C18 C 0.320426040 0.619136620 0.696329740 C19 C 0.253561250 0.652713640 0.756716760 C20 C 0.174547940 0.774492410 0.927971710 C21 C 0.241490720 0.758062600 0.888395570 C22 C 0.260719680 0.786881610 0.917835640 C23 C 0.214362430 0.833198390 0.987740820 C24 C 0.146902750 0.849974840 1.027892410 C25 C 0.129117800 0.818238870 0.994497390 C26 C 0.102401970 0.894902350 1.095550180 C27 C 0.119190310 0.926987340 1.129652060 C28 C 0.231140450 0.863854780 1.020108730 C29 C 0.343094320 0.574676300 0.635639850 C30 C 0.409455830 0.540792240 0.575017020 C31 C 0.428635690 0.601084080 0.642739340 C32 C 0.207086440 0.938981000 0.718416190 C33 C 0.186090770 0.981431160 0.693755460 C34 C 0.082056730 0.905178580 0.785552460 C35 C 0.007417140 0.535713690 1.086336370 C36 C -0.054713260 0.495108170 1.137472030 C37 C -0.081782730 0.574282910 1.087449830 H1 H 0.013784130 0.794429480 0.891114500 H2 H 0.238929330 0.853834130 0.771331170 H3 H -0.040085630 0.685639410 0.990375430 H4 H 0.122005590 0.617612880 0.986778680 H5 H 0.375647960 0.689000670 0.765136570 H6 H 0.220010530 0.642622390 0.754249230 H7 H 0.310707690 0.775384070 0.889220820 H8 H 0.079019870 0.830139310 1.023648840 H9 H 0.464765990 0.608794190 0.641556140 H10 H 0.310713060 0.563630330 0.631686960 H11 H 0.052075690 0.907734670 1.125887190 H12 H 0.280263080 0.854299470 0.994100470 H13 H 0.199242470 0.929469870 1.109219380 H14 H 0.495913650 0.534703020 0.542343640 H15 H -0.140606960 0.491576400 1.168886950 H16 H -0.119011060 0.586109670 1.091099220 H17 H 0.041318260 0.519754870 1.086876320 H18 H 0.105519600 0.988655820 0.715361560 H19 H 0.034054550 0.895246190 0.809054310 H20 H 0.255869910 0.953100950 0.691533130 N1 N 0.448830260 0.558220580 0.584712200 N2 N 0.186521640 0.907243520 1.085927560 N3 N 0.121155860 0.959202550 0.732111580 N4 N -0.096462600 0.519712120 1.133106210 O1 O 0.084321490 0.967165160 1.188711140 O2 O 0.434820170 0.500831450 0.518983080 O3 O 0.215832440 1.031781180 0.646196590 O4 O -0.074941770 0.444543540 1.181989020 #END data_SH1_00184 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.6949 _cell_length_b 14.3604 _cell_length_c 13.9165 _cell_angle_alpha 68.1336 _cell_angle_beta 90.4831 _cell_angle_gamma 128.6608 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262647060 0.503199800 0.247798910 C2 C 0.217362500 0.374531260 0.347527980 C3 C 0.171320840 0.364640740 0.445484010 C4 C 0.126266990 0.257149000 0.544140690 C5 C 0.125012100 0.155004890 0.549753650 C6 C 0.171194850 0.164279030 0.451505250 C7 C 0.217664470 0.279517950 0.349598480 C8 C 0.237550510 0.565718910 0.299268180 C9 C 0.183674920 0.481706390 0.415932520 C10 C 0.153881810 0.518853910 0.478074760 C11 C 0.176269080 0.640853710 0.427097650 C12 C 0.230467570 0.725918290 0.309720900 C13 C 0.260197020 0.682295500 0.247925690 C14 C 0.397582460 0.597182590 0.182504240 C15 C 0.408851580 0.620451530 0.071213370 C16 C 0.521740750 0.701687190 -0.001382200 C17 C 0.628142520 0.763233460 0.033373940 C18 C 0.617507130 0.740281760 0.145255330 C19 C 0.496513950 0.653863080 0.218537760 C20 C 0.198076080 0.475331180 0.161900170 C21 C 0.286686520 0.545833750 0.058597550 C22 C 0.248632950 0.534871180 -0.029587610 C23 C 0.121120580 0.453521250 -0.018985620 C24 C 0.031408240 0.382271510 0.084727300 C25 C 0.076214840 0.397151710 0.175127790 C26 C -0.091870050 0.303735830 0.094115810 C27 C -0.138187620 0.287702120 0.005086270 C28 C 0.077498510 0.438809560 -0.105504470 C29 C 0.721140280 0.800384670 0.178071500 C30 C 0.842288560 0.886667290 0.106332150 C31 C 0.744614760 0.846353420 -0.036621050 C32 C 0.169571830 0.064808520 0.457850050 C33 C 0.123700830 -0.050588430 0.558504490 C34 C 0.080503030 0.044072450 0.647385170 C35 C 0.251756580 0.843865710 0.261167590 C36 C 0.222791210 0.888923840 0.321308430 C37 C 0.147932930 0.683317750 0.485999780 H1 H 0.091156010 0.247360230 0.618907860 H2 H 0.252474660 0.288118580 0.275482580 H3 H 0.113319860 0.457527590 0.565849330 H4 H 0.300683910 0.744454430 0.160294390 H5 H 0.532677320 0.720772170 -0.085419720 H6 H 0.486807110 0.635580570 0.302290380 H7 H 0.313341040 0.586799500 -0.108071100 H8 H 0.010640350 0.344767900 0.253102000 H9 H 0.761045350 0.868980480 -0.121306700 H10 H 0.714233950 0.783968300 0.261154540 H11 H -0.159395620 0.250285600 0.170938860 H12 H 0.137791820 0.488209500 -0.185654530 H13 H -0.074107360 0.351391660 -0.157001040 H14 H 0.928061680 0.963662480 -0.053530380 H15 H 0.148957300 0.828887130 0.479683390 H16 H 0.107346850 0.626239490 0.573734560 H17 H 0.292055770 0.907901450 0.173871290 H18 H 0.047669510 -0.131405060 0.722125890 H19 H 0.044350880 0.029029980 0.724507300 H20 H 0.203721660 0.070739050 0.385218320 N1 N 0.843102000 0.902927180 -0.001707900 N2 N -0.042966720 0.361607830 -0.093196840 N3 N 0.080444710 -0.050491360 0.650258770 N4 N 0.169985380 0.798548140 0.435901190 O1 O -0.244197880 0.221529940 0.003775840 O2 O 0.939736620 0.944784710 0.126032130 O3 O 0.117709360 -0.144041380 0.573921970 O4 O 0.237358720 0.990424280 0.287507770 #END data_SH1_00185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7586 _cell_length_b 23.0822 _cell_length_c 16.2521 _cell_angle_alpha 90.0 _cell_angle_beta 91.8456 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.879372420 0.450390120 0.751969900 C2 C 1.003330680 0.406193610 0.731592040 C3 C 0.952114280 0.369780400 0.663861210 C4 C 1.045353560 0.327245210 0.635602010 C5 C 1.193254970 0.319050310 0.673343750 C6 C 1.245581170 0.355534990 0.741537520 C7 C 1.143019820 0.399727900 0.768995720 C8 C 0.751915150 0.435324070 0.688647590 C9 C 0.798168360 0.387620320 0.637561170 C10 C 0.701201080 0.367129290 0.576805670 C11 C 0.554343220 0.393100250 0.564185070 C12 C 0.507007660 0.441127320 0.615363540 C13 C 0.613361830 0.461098370 0.678526960 C14 C 0.828673280 0.446639320 0.841263530 C15 C 0.851575950 0.501634630 0.882286300 C16 C 0.813782040 0.507886310 0.962693440 C17 C 0.751687410 0.459859780 1.005752640 C18 C 0.728306890 0.404378350 0.964862090 C19 C 0.769989610 0.400041770 0.880121880 C20 C 0.933613340 0.513404270 0.746376060 C21 C 0.915839670 0.542516650 0.824184400 C22 C 0.957453360 0.599281450 0.832804930 C23 C 1.018439620 0.629531050 0.764622570 C24 C 1.036655260 0.600513670 0.686123060 C25 C 0.991079210 0.540696520 0.680227250 C26 C 1.095855820 0.630208280 0.620482890 C27 C 1.141847240 0.689732630 0.625179070 C28 C 1.062439450 0.686986850 0.769892400 C29 C 0.668082850 0.358143070 1.007126430 C30 C 0.625939290 0.361629290 1.091459440 C31 C 0.711406030 0.463747900 1.087148210 C32 C 1.389025710 0.347229080 0.777657470 C33 C 1.492666920 0.303482650 0.751186400 C34 C 1.292299440 0.276678440 0.647256800 C35 C 0.364532000 0.465971750 0.602619020 C36 C 0.257161080 0.446690810 0.540082650 C37 C 0.451661960 0.374113080 0.503626970 H1 H 1.009587510 0.299317040 0.584823280 H2 H 1.180107750 0.427349620 0.819776490 H3 H 0.733204940 0.331352300 0.537597110 H4 H 0.580026830 0.496871830 0.717292230 H5 H 0.829870720 0.548732670 0.994906080 H6 H 0.753372440 0.358998650 0.848628160 H7 H 0.945255570 0.622132830 0.890591000 H8 H 1.003821850 0.518355160 0.622157270 H9 H 0.724902580 0.503391410 1.122355590 H10 H 0.650214780 0.316664710 0.977262350 H11 H 1.109887630 0.609015390 0.561791350 H12 H 1.052886620 0.711947800 0.825966050 H13 H 1.151438250 0.756448320 0.709170660 H14 H 0.624043790 0.421096600 1.185751710 H15 H 0.239762470 0.385167360 0.448628780 H16 H 0.477390880 0.338601390 0.462718220 H17 H 0.328182880 0.501736920 0.640366560 H18 H 1.502592410 0.238793490 0.664397270 H19 H 1.262749320 0.247574030 0.596903130 H20 H 1.429081310 0.374146600 0.828446940 N1 N 0.653219620 0.417860960 1.126132800 N2 N 1.119488140 0.714366360 0.704757020 N3 N 1.430791160 0.269938380 0.683906270 N4 N 0.314259710 0.399359810 0.493126670 O1 O 1.195167970 0.720171390 0.571711120 O2 O 0.572205880 0.323982860 1.134749440 O3 O 1.621067680 0.292224160 0.778184660 O4 O 0.129186590 0.465148940 0.523273290 #END data_SH1_00186 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.7011 _cell_length_b 13.1582 _cell_length_c 21.4345 _cell_angle_alpha 90.0 _cell_angle_beta 38.0001 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299560420 1.180536590 0.192246090 C2 C 0.256382900 1.169476550 0.305295260 C3 C 0.264637400 1.251446570 0.338157050 C4 C 0.230533390 1.256269670 0.436708750 C5 C 0.186829600 1.179996140 0.506764500 C6 C 0.178269160 1.097271830 0.474237270 C7 C 0.215325090 1.095654020 0.369614250 C8 C 0.333349070 1.277566940 0.164068700 C9 C 0.311763580 1.317637750 0.251681180 C10 C 0.335885180 1.404244940 0.243387180 C11 C 0.382410950 1.454715410 0.147864020 C12 C 0.404362770 1.414828290 0.059354950 C13 C 0.377470390 1.323365810 0.072089640 C14 C 0.339900840 1.087865530 0.129154280 C15 C 0.332717490 1.046079750 0.076973200 C16 C 0.364671080 0.962761560 0.016231510 C17 C 0.405080880 0.917431940 0.004706500 C18 C 0.412546000 0.959076250 0.056984550 C19 C 0.377842830 1.046911880 0.120088280 C20 C 0.268593080 1.187228860 0.170488650 C21 C 0.289051650 1.106921010 0.102286500 C22 C 0.267051590 1.098772750 0.072822490 C23 C 0.223843140 1.169921290 0.109781630 C24 C 0.203043930 1.250948260 0.178442930 C25 C 0.227615220 1.256232660 0.207171080 C26 C 0.161178890 1.319447400 0.213801370 C27 C 0.136216220 1.315400310 0.186068570 C28 C 0.200066880 1.165250580 0.082479200 C29 C 0.451804200 0.914598650 0.045295590 C30 C 0.486711430 0.827170490 -0.017157860 C31 C 0.438546620 0.833063090 -0.055802830 C32 C 0.135822950 1.023787290 0.542696780 C33 C 0.098538210 1.024124100 0.647091630 C34 C 0.151098870 1.181121200 0.607353380 C35 C 0.449436000 1.464302910 -0.032801420 C36 C 0.476740860 1.555388180 -0.046941690 C37 C 0.408429570 1.542586420 0.135134780 H1 H 0.235859870 1.317049010 0.463294480 H2 H 0.209564620 1.034535170 0.343998620 H3 H 0.320463310 1.435895280 0.308040590 H4 H 0.393273020 1.292506700 0.006916390 H5 H 0.360087290 0.929915370 -0.023782110 H6 H 0.382821340 1.079006380 0.159670300 H7 H 0.281687700 1.039147450 0.021667510 H8 H 0.212633050 1.316164210 0.258311130 H9 H 0.435809420 0.797097000 -0.097499790 H10 H 0.457695050 0.945002440 0.083861700 H11 H 0.145398960 1.380034910 0.264933490 H12 H 0.213000690 1.107428030 0.031707890 H13 H 0.142287260 1.229193770 0.098033220 H14 H 0.500558000 0.730197310 -0.109730720 H15 H 0.470931360 1.652800420 0.035751080 H16 H 0.394851220 1.577571220 0.196928960 H17 H 0.466097500 1.435251480 -0.099145270 H18 H 0.084363300 1.109791910 0.745133980 H19 H 0.154442160 1.239875480 0.638095110 H20 H 0.129091680 0.961898430 0.519270980 N1 N 0.476226200 0.791991370 -0.065258430 N2 N 0.159468840 1.233193310 0.118420740 N3 N 0.110341330 1.108368740 0.671589730 N4 N 0.452122920 1.588479790 0.044387900 O1 O 0.099277820 1.371282420 0.212317850 O2 O 0.522503690 0.781739400 -0.033078710 O3 O 0.059871290 0.963768470 0.713939750 O4 O 0.516552830 1.605275790 -0.124108910 #END data_SH1_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 22.0587 _cell_length_b 15.6763 _cell_length_c 23.2593 _cell_angle_alpha 90.0 _cell_angle_beta 52.5896 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245212680 0.665285990 0.795804010 C2 C 0.213632160 0.638460290 0.755218680 C3 C 0.140908500 0.679066080 0.786701380 C4 C 0.102581260 0.663896650 0.758675060 C5 C 0.134779320 0.607820560 0.698266120 C6 C 0.207951370 0.566727020 0.666293910 C7 C 0.246035670 0.584824920 0.697819680 C8 C 0.182758370 0.725539150 0.853819720 C9 C 0.122005680 0.732391810 0.847074980 C10 C 0.060325200 0.783111400 0.893641770 C11 C 0.056337010 0.829148300 0.948826310 C12 C 0.117267670 0.822562550 0.955942360 C13 C 0.180995940 0.768272960 0.905542540 C14 C 0.260400770 0.589708400 0.827331400 C15 C 0.339492740 0.588779880 0.799324040 C16 C 0.365415650 0.526458870 0.820492250 C17 C 0.313975510 0.462477700 0.870322070 C18 C 0.234292800 0.463009330 0.898741260 C19 C 0.209839710 0.530028410 0.874737100 C20 C 0.324068470 0.707432060 0.746826680 C21 C 0.378479510 0.660864340 0.750026080 C22 C 0.452575690 0.687606410 0.710280840 C23 C 0.475791660 0.761635430 0.665704800 C24 C 0.421346110 0.808827930 0.662213820 C25 C 0.343973600 0.778031890 0.705132220 C26 C 0.444429070 0.880435600 0.618860890 C27 C 0.521163900 0.912040950 0.575769840 C28 C 0.550024490 0.791537240 0.624348270 C29 C 0.184950060 0.400749700 0.946979100 C30 C 0.208233780 0.333556740 0.971482840 C31 C 0.337107350 0.397940670 0.893594640 C32 C 0.238622220 0.512521570 0.607802830 C33 C 0.201569390 0.493735200 0.575700260 C34 C 0.098481730 0.590174670 0.667739460 C35 C 0.112843410 0.867425150 1.009573930 C36 C 0.049889260 0.921754650 1.060218760 C37 C -0.004724250 0.881391600 0.997407560 H1 H 0.047875050 0.693601460 0.781333250 H2 H 0.300660380 0.554754120 0.674683490 H3 H 0.013943050 0.789351120 0.889719970 H4 H 0.226968390 0.762576080 0.910029180 H5 H 0.424550700 0.524335710 0.800247400 H6 H 0.150618170 0.531442060 0.895353650 H7 H 0.494549680 0.653754960 0.711735110 H8 H 0.302580310 0.812422960 0.703214460 H9 H 0.395379530 0.392642760 0.875220610 H10 H 0.125534090 0.400568580 0.968457930 H11 H 0.404361420 0.916018890 0.615872860 H12 H 0.594300540 0.760347680 0.623665480 H13 H 0.624774740 0.882794200 0.552769760 H14 H 0.304913900 0.291540820 0.957264900 H15 H -0.051921640 0.962075590 1.084143210 H16 H -0.052596520 0.890040950 0.996072150 H17 H 0.157883210 0.862969640 1.015338470 H18 H 0.103113310 0.524594690 0.588908340 H19 H 0.043822940 0.617974140 0.688082470 H20 H 0.293047260 0.481614200 0.583600030 N1 N 0.287475260 0.338582010 0.940514950 N2 N 0.570277340 0.861350590 0.582890710 N3 N 0.130098590 0.537154430 0.610923320 N4 N -0.006972680 0.923963610 1.048782850 O1 O 0.547915190 0.974093080 0.535770120 O2 O 0.170048850 0.275566980 1.013596850 O3 O 0.223022510 0.447286240 0.524371810 O4 O 0.039867090 0.964124450 1.109430780 #END data_SH1_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 21.4117 _cell_length_b 14.733 _cell_length_c 14.6731 _cell_angle_alpha 90.0 _cell_angle_beta 139.6756 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242882870 0.421464030 0.193607850 C2 C 0.326972300 0.403173340 0.221714430 C3 C 0.414181970 0.384510370 0.369361740 C4 C 0.498152040 0.366304920 0.417557400 C5 C 0.499126360 0.365859970 0.321333190 C6 C 0.411630450 0.384578670 0.172582360 C7 C 0.325059870 0.403349380 0.127139810 C8 C 0.291388720 0.411255030 0.340964170 C9 C 0.392391820 0.389453030 0.442380990 C10 C 0.449436840 0.377351550 0.580793410 C11 C 0.408681380 0.386359570 0.624373620 C12 C 0.307082930 0.408292370 0.522892330 C13 C 0.250092640 0.420376350 0.378359260 C14 C 0.195803730 0.514611650 0.127039420 C15 C 0.094255570 0.504243450 -0.005738050 C16 C 0.038294830 0.579091190 -0.083039270 C17 C 0.080715370 0.667329370 -0.031863060 C18 C 0.182870200 0.678288910 0.101686930 C19 C 0.238674660 0.597292200 0.179087990 C20 C 0.157368640 0.356803950 0.084693160 C21 C 0.070720940 0.407612140 -0.031670920 C22 C -0.014320230 0.363065370 -0.141019720 C23 C -0.016961530 0.266280100 -0.139518860 C24 C 0.069957360 0.214690170 -0.022756450 C25 C 0.157700100 0.264838860 0.089864840 C26 C 0.066608750 0.120970910 -0.022353670 C27 C -0.020017030 0.069888870 -0.133468600 C28 C -0.101009080 0.217712910 -0.247377430 C29 C 0.223232090 0.764053560 0.150294100 C30 C 0.168865610 0.845434750 0.074752970 C31 C 0.027503050 0.745393840 -0.105701260 C32 C 0.413366090 0.383987620 0.080285470 C33 C 0.498810870 0.365461970 0.123543810 C34 C 0.582044420 0.347882950 0.364322930 C35 C 0.268333750 0.416853610 0.566207760 C36 C 0.323901630 0.405079900 0.709552230 C37 C 0.463039480 0.374846260 0.763043180 H1 H 0.564628170 0.352074420 0.527943970 H2 H 0.259118410 0.417455030 0.016583690 H3 H 0.525502780 0.360935270 0.659036970 H4 H 0.174188070 0.436763070 0.301202540 H5 H -0.038149620 0.573138790 -0.183092560 H6 H 0.314975770 0.604146630 0.278898410 H7 H -0.080404790 0.399645880 -0.229657080 H8 H 0.223231050 0.227501100 0.177826490 H9 H -0.049003700 0.743578780 -0.206039850 H10 H 0.299189040 0.772958850 0.249562790 H11 H 0.130887390 0.081926990 0.064038930 H12 H -0.169061060 0.250593780 -0.338415610 H13 H -0.163273320 0.091648700 -0.322680940 H14 H 0.029776320 0.884351000 -0.109818270 H15 H 0.463158010 0.375181260 0.902871370 H16 H 0.539239150 0.358423020 0.845592360 H17 H 0.192802800 0.433161500 0.491527390 H18 H 0.641935580 0.334682670 0.303905150 H19 H 0.650418330 0.333232600 0.473091170 H20 H 0.348646360 0.397828230 -0.030632560 N1 N 0.069297690 0.827538800 -0.055030270 N2 N -0.101391390 0.126669470 -0.243219190 N3 N 0.580869770 0.347921530 0.271492180 N4 N 0.422800630 0.383718040 0.801069620 O1 O -0.031551710 -0.012311830 -0.144406290 O2 O 0.196526710 0.924167510 0.107023000 O3 O 0.508897770 0.363092290 0.052073040 O4 O 0.297694950 0.410929240 0.759684230 #END data_SH1_00189 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0437 _cell_length_b 22.7009 _cell_length_c 13.0985 _cell_angle_alpha 90.0 _cell_angle_beta 108.3538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264800980 0.965027470 0.764489680 C2 C 0.299810660 0.991360130 0.672838850 C3 C 0.219418540 0.979515570 0.570348910 C4 C 0.234559240 0.999155780 0.477565970 C5 C 0.330060960 1.031353890 0.482567640 C6 C 0.411324040 1.043444000 0.585432100 C7 C 0.391527230 1.021797950 0.680820240 C8 C 0.155842720 0.936882940 0.703390520 C9 C 0.131258750 0.946160830 0.589056900 C10 C 0.037472040 0.924591230 0.519390500 C11 C -0.035834180 0.892930280 0.560219170 C12 C -0.011629960 0.883421010 0.675193400 C13 C 0.088231770 0.907030480 0.745187350 C14 C 0.346585210 0.921031360 0.833961070 C15 C 0.381741100 0.939746000 0.945040260 C16 C 0.454981790 0.906742520 1.021036040 C17 C 0.496387840 0.853805100 0.990029880 C18 C 0.461369550 0.834691900 0.878383810 C19 C 0.384092260 0.871025170 0.801434250 C20 C 0.256979500 1.010849430 0.847765350 C21 C 0.326875500 0.994745900 0.953492720 C22 C 0.332330120 1.029699850 1.039934290 C23 C 0.268704150 1.082079780 1.025112880 C24 C 0.198170840 1.098567810 0.918940210 C25 C 0.195329160 1.060247870 0.830519980 C26 C 0.136900260 1.149394760 0.905469130 C27 C 0.138662590 1.188074580 0.992475850 C28 C 0.271078760 1.119073560 1.109712510 C29 C 0.501968350 0.783348640 0.849213790 C30 C 0.578914660 0.746625200 0.924634530 C31 C 0.570620580 0.818709850 1.063556780 C32 C 0.503531750 1.074661380 0.589375220 C33 C 0.524643370 1.096549560 0.495328450 C34 C 0.349551870 1.052261900 0.391238180 C35 C -0.083184600 0.852701820 0.713892660 C36 C -0.182934460 0.828881050 0.645494270 C37 C -0.131876820 0.870137150 0.493408900 H1 H 0.175406280 0.990839840 0.399578060 H2 H 0.451241040 1.030400640 0.758245900 H3 H 0.017118790 0.930962910 0.433167780 H4 H 0.107636730 0.900366440 0.831169850 H5 H 0.482690250 0.919836120 1.104995600 H6 H 0.357054700 0.857467900 0.717800220 H7 H 0.384187530 1.018584710 1.120172360 H8 H 0.143182840 1.071837780 0.750758120 H9 H 0.601112790 0.829584090 1.148344300 H10 H 0.476429680 0.768728160 0.766338030 H11 H 0.084144530 1.162068230 0.826788290 H12 H 0.321285470 1.110204790 1.191461150 H13 H 0.212621500 1.194922640 1.155856750 H14 H 0.662568250 0.743692690 1.086524190 H15 H -0.269496700 0.823985390 0.484504850 H16 H -0.156363830 0.875136670 0.406774990 H17 H -0.065942140 0.845379820 0.799319690 H18 H 0.453724880 1.097575370 0.331016960 H19 H 0.293406750 1.045285230 0.311323030 H20 H 0.564514480 1.083899680 0.665518120 N1 N 0.608207870 0.769128340 1.032128640 N2 N 0.210369310 1.168078410 1.093432240 N3 N 0.440112860 1.082425400 0.398324920 N4 N -0.199333910 0.840535170 0.534032340 O1 O 0.088490130 1.233768550 0.990226380 O2 O 0.620099860 0.700714380 0.908306540 O3 O 0.602561370 1.124427910 0.489035720 O4 O -0.251845810 0.801217180 0.670360170 #END data_SH1_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 8.3142 _cell_length_b 28.9245 _cell_length_c 19.7387 _cell_angle_alpha 90.0 _cell_angle_beta 127.6697 _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 0.407743670 0.900593190 0.743728750 C2 C 0.255113230 0.863893270 0.680869430 C3 C 0.152104490 0.879173270 0.593715170 C4 C 0.009073150 0.851588210 0.527215920 C5 C -0.037760950 0.807704970 0.544385760 C6 C 0.065301890 0.792095310 0.631939950 C7 C 0.214755210 0.822443670 0.699709710 C8 C 0.380882750 0.938458090 0.683163550 C9 C 0.229126610 0.924830410 0.595119630 C10 C 0.181267430 0.953656510 0.530356840 C11 C 0.281936300 0.997192380 0.550219750 C12 C 0.434834660 1.011140660 0.638683990 C13 C 0.479717880 0.979529610 0.704545870 C14 C 0.368786940 0.917598610 0.806141140 C15 C 0.546042190 0.909927650 0.893467850 C16 C 0.544093060 0.922606850 0.959626450 C17 C 0.366284890 0.943425410 0.941928390 C18 C 0.187319000 0.951256190 0.854197290 C19 C 0.197120790 0.937273510 0.786802030 C20 C 0.626192630 0.882409820 0.804740820 C21 C 0.703658400 0.888378760 0.892610540 C22 C 0.896456100 0.874431240 0.957712100 C23 C 1.020429930 0.853979630 0.938375890 C24 C 0.943492870 0.847862320 0.850091350 C25 C 0.739398970 0.863137600 0.783856430 C26 C 1.064814500 0.828010340 0.832068230 C27 C 1.268250380 0.812596150 0.897109570 C28 C 1.216581180 0.839233030 1.001704010 C29 C 0.015906460 0.971447260 0.837761660 C30 C 0.003296940 0.985584830 0.903975030 C31 C 0.355916600 0.956937350 1.006377070 C32 C 0.018787370 0.749535470 0.647862100 C33 C -0.129471960 0.718865740 0.581270020 C34 C -0.181162300 0.778396700 0.479575200 C35 C 0.531435160 1.053377990 0.657218800 C36 C 0.488797680 1.085289410 0.592552970 C37 C 0.239492200 1.027711360 0.487251550 H1 H -0.070454240 0.862264070 0.461182320 H2 H 0.293158940 0.811375880 0.765406540 H3 H 0.067852010 0.944233000 0.463704240 H4 H 0.593318790 0.989348330 0.770887000 H5 H 0.675235630 0.917218890 1.025780770 H6 H 0.065090810 0.942839210 0.720977760 H7 H 0.958221310 0.878528280 1.024242880 H8 H 0.679472400 0.858857170 0.717642600 H9 H 0.482047440 0.952418160 1.073510980 H10 H -0.118095370 0.977431580 0.772697510 H11 H 1.009019850 0.823298460 0.766580300 H12 H 1.286103910 0.842443730 1.069144870 H13 H 1.473293060 0.809395050 1.028455440 H14 H 0.180398570 0.986232350 1.035473580 H15 H 0.304496390 1.090585210 0.461254300 H16 H 0.127808550 1.020150110 0.419711660 H17 H 0.645459420 1.064091300 0.722844040 H18 H -0.327440490 0.716057710 0.449720380 H19 H -0.265183840 0.787230000 0.412540210 H20 H 0.094610880 0.737588380 0.712789000 N1 N 0.186659290 0.976445140 0.987866740 N2 N 1.329789770 0.820102480 0.981661500 N3 N -0.222184120 0.737303550 0.497590570 N4 N 0.336562660 1.068441880 0.507787690 O1 O 1.388580780 0.794716900 0.888892450 O2 O -0.138864870 1.003601900 0.897182140 O3 O -0.182720100 0.680777380 0.587604930 O4 O 0.563845230 1.123236240 0.601227540 #END data_SH1_00191 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6523 _cell_length_b 22.5686 _cell_length_c 25.9245 _cell_angle_alpha 90.0 _cell_angle_beta 43.8505 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823561340 0.536187970 0.739695260 C2 C 0.867719500 0.574172970 0.777049100 C3 C 0.659478540 0.593009710 0.849949650 C4 C 0.660423190 0.627451940 0.893049830 C5 C 0.867924910 0.644649610 0.865641220 C6 C 1.078175060 0.625856650 0.792324840 C7 C 1.068096400 0.589606920 0.749118370 C8 C 0.567886560 0.535348700 0.799047230 C9 C 0.475880490 0.569233140 0.863422040 C10 C 0.249981550 0.574295950 0.923168250 C11 C 0.105946230 0.545959800 0.921556750 C12 C 0.197351540 0.511783510 0.856955790 C13 C 0.436442950 0.507815090 0.795459270 C14 C 0.931507810 0.561064020 0.664643250 C15 C 1.080878470 0.517865570 0.606353040 C16 C 1.195038690 0.530991900 0.534728050 C17 C 1.165782660 0.587501070 0.517938490 C18 C 1.015715120 0.631199160 0.576319210 C19 C 0.899382420 0.615196570 0.650858790 C20 C 0.927173960 0.474165430 0.718041860 C21 C 1.078231280 0.464655260 0.639050280 C22 C 1.189130750 0.412036560 0.607822800 C23 C 1.154851520 0.366666120 0.653633970 C24 C 1.003070550 0.375920190 0.733178760 C25 C 0.890274280 0.432127470 0.763349210 C26 C 0.971098710 0.331689670 0.777041550 C27 C 1.081854670 0.275478750 0.748023600 C28 C 1.262703660 0.312584070 0.624992090 C29 C 0.988578250 0.685793820 0.559459700 C30 C 1.102907020 0.702518480 0.485626640 C31 C 1.277018040 0.603139090 0.446457200 C32 C 1.278205500 0.642765530 0.766308490 C33 C 1.291570190 0.678822570 0.808491370 C34 C 0.878727310 0.679464230 0.906868900 C35 C 0.056372820 0.484512350 0.855969640 C36 C -0.181935820 0.487963210 0.916627430 C37 C -0.123840110 0.549608780 0.980442060 H1 H 0.506317970 0.642185300 0.947995980 H2 H 1.223226810 0.575172050 0.694312960 H3 H 0.176690290 0.599489910 0.972188110 H4 H 0.507605410 0.482516120 0.746807500 H5 H 1.308225940 0.499322690 0.489937950 H6 H 0.786786500 0.647226510 0.695114690 H7 H 1.303481440 0.403788580 0.548641430 H8 H 0.776434730 0.439816600 0.822559920 H9 H 1.391916450 0.573341470 0.399602000 H10 H 0.877280460 0.718630990 0.602499580 H11 H 0.858504230 0.338124710 0.836303690 H12 H 1.378581840 0.301896530 0.566394760 H13 H 1.307032600 0.231224470 0.647940480 H14 H 1.328460960 0.667698030 0.379746160 H15 H -0.423459240 0.525410610 1.020793430 H16 H -0.206192560 0.574128930 1.030744380 H17 H 0.122689320 0.458972580 0.808163460 H18 H 1.082628580 0.720488630 0.910268660 H19 H 0.730447600 0.695445130 0.962009270 H20 H 1.435629580 0.629017390 0.711822450 N1 N 1.246290710 0.656617260 0.432265960 N2 N 1.227309620 0.270703490 0.669393620 N3 N 1.076287240 0.694980300 0.879688430 N4 N -0.255330210 0.522495390 0.977413520 O1 O 1.066815040 0.233430120 0.781128580 O2 O 1.092237640 0.749085350 0.464281750 O3 O 1.457320490 0.696371200 0.791388000 O4 O -0.321951380 0.465906750 0.921964880 #END data_SH1_00192 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.4592 _cell_length_b 8.9331 _cell_length_c 33.1343 _cell_angle_alpha 90.0 _cell_angle_beta 132.752 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168151260 0.148893400 0.441509900 C2 C 0.081565530 0.027306420 0.400373690 C3 C -0.038368650 0.077457560 0.367894350 C4 C -0.129948500 -0.014021570 0.328549960 C5 C -0.106393130 -0.159044600 0.319784460 C6 C 0.014090990 -0.210278740 0.352315260 C7 C 0.107424590 -0.109646430 0.393238260 C8 C 0.084854640 0.273814590 0.429052320 C9 C -0.036354960 0.228406390 0.385452590 C10 C -0.125445100 0.323435020 0.367801530 C11 C -0.098028510 0.467448250 0.392652310 C12 C 0.023760170 0.513916830 0.436555320 C13 C 0.114358050 0.409672560 0.453657170 C14 C 0.252826770 0.095959590 0.501452960 C15 C 0.373500450 0.113391440 0.526628540 C16 C 0.463631470 0.072802090 0.580201510 C17 C 0.437830360 0.013258300 0.611033720 C18 C 0.316589400 -0.004597950 0.585969150 C19 C 0.224847750 0.039824260 0.529411820 C20 C 0.253358110 0.198465500 0.435152080 C21 C 0.373826020 0.176154260 0.486029670 C22 C 0.464362370 0.213107760 0.489440250 C23 C 0.439189260 0.273705780 0.442534280 C24 C 0.318161100 0.296478140 0.391190770 C25 C 0.225973260 0.255762030 0.389736140 C26 C 0.294752170 0.355223880 0.346005570 C27 C 0.385307430 0.396389250 0.346666480 C28 C 0.527340970 0.313026670 0.443665620 C29 C 0.292569070 -0.062368190 0.616196970 C30 C 0.382673690 -0.107197320 0.672514240 C31 C 0.525551480 -0.029602570 0.665373860 C32 C 0.035931170 -0.350945190 0.343497930 C33 C -0.055782100 -0.452641410 0.302972710 C34 C -0.195651830 -0.256229390 0.280543560 C35 C 0.049346570 0.653642190 0.460340300 C36 C -0.039604550 0.758880870 0.443874370 C37 C -0.184645560 0.568079790 0.376415330 H1 H -0.220819840 0.020995370 0.303607400 H2 H 0.197831840 -0.145950240 0.417885530 H3 H -0.217203760 0.292014420 0.335125770 H4 H 0.205688660 0.442394550 0.486344170 H5 H 0.555018060 0.084763200 0.600066010 H6 H 0.133902520 0.027304010 0.510033850 H7 H 0.555604440 0.197443480 0.527174330 H8 H 0.135180410 0.271976100 0.351795050 H9 H 0.618225360 -0.020199780 0.687296470 H10 H 0.202640820 -0.076106400 0.597933570 H11 H 0.204987720 0.372617650 0.307596110 H12 H 0.619896730 0.299868610 0.480162670 H13 H 0.566226370 0.398258000 0.400109980 H14 H 0.563535560 -0.116393300 0.733173680 H15 H -0.220317910 0.775825750 0.388369920 H16 H -0.277622400 0.542797310 0.344045830 H17 H 0.139693440 0.689323450 0.493044810 H18 H -0.236855130 -0.462484720 0.244350040 H19 H -0.287904770 -0.227306330 0.254478430 H20 H 0.125277050 -0.390162690 0.367482690 N1 N 0.498724570 -0.085276240 0.693390420 N2 N 0.501103490 0.369782610 0.398914270 N3 N -0.170927860 -0.392032460 0.273185400 N4 N -0.156307120 0.702833610 0.400516790 O1 O 0.375251060 0.448837420 0.309598490 O2 O 0.372070210 -0.159250420 0.703062550 O3 O -0.047130010 -0.578554070 0.291615470 O4 O -0.027597730 0.884368840 0.461753850 #END data_SH1_00193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.4762 _cell_length_b 30.2443 _cell_length_c 12.6761 _cell_angle_alpha 90.0 _cell_angle_beta 93.8035 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.795583030 0.874819090 0.803429780 C2 C 0.907630620 0.904160250 0.743983450 C3 C 0.850516900 0.949177480 0.739690270 C4 C 0.932957250 0.980953470 0.690065280 C5 C 1.075457050 0.969404650 0.642626440 C6 C 1.133667150 0.924164250 0.646637640 C7 C 1.042472690 0.891928710 0.699863200 C8 C 0.668398800 0.907887670 0.832616740 C9 C 0.704033070 0.951460620 0.793969400 C10 C 0.605487720 0.986057280 0.811412880 C11 C 0.467519890 0.978879270 0.867917950 C12 C 0.430894700 0.935114960 0.907050440 C13 C 0.538482330 0.899779650 0.886587440 C14 C 0.729088870 0.835726810 0.737465270 C15 C 0.768628000 0.794489490 0.790357020 C16 C 0.720667740 0.755335990 0.745080780 C17 C 0.631486870 0.755453040 0.645477570 C18 C 0.591243800 0.796829570 0.591783900 C19 C 0.644589810 0.837169020 0.642802310 C20 C 0.877257900 0.851502060 0.899652710 C21 C 0.859362100 0.804149050 0.889668280 C22 C 0.923515450 0.776929380 0.967096930 C23 C 1.008097960 0.795539580 1.057637670 C24 C 1.026585690 0.843168060 1.068229690 C25 C 0.956749870 0.870400300 0.984480050 C26 C 1.108744540 0.860849530 1.156233710 C27 C 1.179063650 0.834283520 1.240365380 C28 C 1.075462770 0.769561460 1.138346730 C29 C 0.504814350 0.796573010 0.495347090 C30 C 0.450714460 0.756768040 0.443356240 C31 C 0.579885340 0.716819340 0.596067100 C32 C 1.271799940 0.913331250 0.600429450 C33 C 1.364134050 0.944950450 0.547120260 C34 C 1.163584280 1.000213600 0.591384500 C35 C 0.296975830 0.928523410 0.961691560 C36 C 0.188533430 0.963274070 0.982812450 C37 C 0.363703900 1.012680440 0.887819480 H1 H 0.892578100 1.015002220 0.685747000 H2 H 1.084080840 0.858025180 0.703641800 H3 H 0.629596500 1.019102370 0.783212340 H4 H 0.513075130 0.866917440 0.915171290 H5 H 0.748835290 0.723914550 0.783183340 H6 H 0.615696780 0.868344280 0.603923470 H7 H 0.911745300 0.741256660 0.961486610 H8 H 0.969324420 0.905992630 0.991031970 H9 H 0.604476980 0.684528660 0.630378280 H10 H 0.474227030 0.827185010 0.454727860 H11 H 1.123191490 0.896253620 1.164889860 H12 H 1.067499160 0.733802320 1.136989620 H13 H 1.203389660 0.768684650 1.281349930 H14 H 0.458858720 0.689455690 0.466738700 H15 H 0.159402910 1.029930210 0.955401150 H16 H 0.381748280 1.046294550 0.861576920 H17 H 0.268630550 0.896081760 0.991152810 H18 H 1.361003970 1.011202530 0.510078290 H19 H 1.129029830 1.034647460 0.584635300 H20 H 1.316160110 0.879758640 0.602969070 N1 N 0.496162460 0.717912270 0.502361790 N2 N 1.154414210 0.787963420 1.222612890 N3 N 1.297201470 0.988420030 0.547450240 N4 N 0.234808690 1.004979550 0.941195550 O1 O 1.253718620 0.846120920 1.321218360 O2 O 0.374231430 0.752520380 0.358820960 O3 O 1.487024740 0.939253260 0.503745790 O4 O 0.067479900 0.961380150 1.029848520 #END data_SH1_00194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 27.7266 _cell_length_b 11.3366 _cell_length_c 23.8265 _cell_angle_alpha 90.0 _cell_angle_beta 57.9577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318113070 0.899969220 0.656583840 C2 C 0.255170950 0.930516190 0.686639770 C3 C 0.224117750 0.917458840 0.757776180 C4 C 0.167078660 0.940354050 0.794576740 C5 C 0.138463970 0.977139120 0.762358620 C6 C 0.169440330 0.990477810 0.690780810 C7 C 0.229472070 0.965282290 0.654274440 C8 C 0.319682530 0.868074570 0.718150800 C9 C 0.263620890 0.879231410 0.777071990 C10 C 0.255391140 0.854898640 0.837712960 C11 C 0.302418370 0.818503070 0.842439250 C12 C 0.358964500 0.807078020 0.783350440 C13 C 0.365380270 0.833735760 0.720656450 C14 C 0.339088930 0.800197640 0.605400400 C15 C 0.386391540 0.840122540 0.542444980 C16 C 0.411671270 0.764848800 0.489657850 C17 C 0.391094410 0.646850950 0.497115560 C18 C 0.343505880 0.606045910 0.560330360 C19 C 0.318355940 0.688790360 0.614394600 C20 C 0.358502330 1.001111380 0.616140460 C21 C 0.398277810 0.963150380 0.549020700 C22 C 0.438243660 1.039887590 0.504355990 C23 C 0.440419230 1.157463510 0.524397600 C24 C 0.400525990 1.196294410 0.591868050 C25 C 0.359253440 1.112059010 0.637015840 C26 C 0.402996780 1.310363720 0.610762140 C27 C 0.443757030 1.395427580 0.566539420 C28 C 0.479956670 1.238794700 0.481267790 C29 C 0.323912010 0.491587860 0.567022390 C30 C 0.348387470 0.407994100 0.513793530 C31 C 0.415070930 0.566943930 0.445379620 C32 C 0.141316610 1.026140520 0.660071440 C33 C 0.081605380 1.051603670 0.695564660 C34 C 0.080810360 1.001469970 0.797143470 C35 C 0.404219790 0.771774190 0.788480010 C36 C 0.398662720 0.744865630 0.850424490 C37 C 0.296533460 0.792757170 0.902509290 H1 H 0.142784750 0.931214650 0.848072700 H2 H 0.253265160 0.974756790 0.600853710 H3 H 0.213709760 0.862598720 0.882716550 H4 H 0.407239190 0.825700790 0.676058310 H5 H 0.447260720 0.792668600 0.441847930 H6 H 0.282821860 0.659923240 0.661906920 H7 H 0.468600890 1.013555540 0.453652390 H8 H 0.329164460 1.139450230 0.687537730 H9 H 0.450651380 0.589781590 0.396603320 H10 H 0.288522250 0.460331580 0.613857990 H11 H 0.373502960 1.340157750 0.660857910 H12 H 0.511262330 1.217463730 0.430127670 H13 H 0.510122200 1.407827910 0.469542810 H14 H 0.412662620 0.398535090 0.415639610 H15 H 0.336818390 0.740025140 0.949697650 H16 H 0.255982700 0.798883570 0.948995440 H17 H 0.446478170 0.762991640 0.744809230 H18 H 0.012749630 1.053551600 0.791414670 H19 H 0.054445320 0.993871940 0.850558250 H20 H 0.163972760 1.036346330 0.606827040 N1 N 0.394845710 0.456470880 0.453804830 N2 N 0.481022120 1.348833020 0.501467430 N3 N 0.054991790 1.035915330 0.765542850 N4 N 0.341520030 0.758722370 0.905490790 O1 O 0.449919230 1.497799130 0.577582590 O2 O 0.334758810 0.305463700 0.513891440 O3 O 0.052439370 1.083501990 0.673924580 O4 O 0.435287780 0.713115690 0.860920230 #END data_SH1_00195 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.2901 _cell_length_b 11.7406 _cell_length_c 17.641 _cell_angle_alpha 90.0 _cell_angle_beta 87.0824 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249995320 0.565211590 0.863090580 C2 C 0.311340960 0.594496680 0.923279340 C3 C 0.394618110 0.579447230 0.892732250 C4 C 0.459213890 0.600966620 0.937044690 C5 C 0.443906430 0.638294750 1.013495490 C6 C 0.360254150 0.653635440 1.044627530 C7 C 0.294364120 0.629833390 0.995609570 C8 C 0.307133900 0.531832840 0.794919720 C9 C 0.392042330 0.541083430 0.814131880 C10 C 0.453454500 0.515206230 0.761328430 C11 C 0.433211430 0.479092120 0.687276630 C12 C 0.347890790 0.469581530 0.667533010 C13 C 0.285498090 0.497818800 0.725194360 C14 C 0.189510910 0.470675650 0.888035310 C15 C 0.105901380 0.511051790 0.885617620 C16 C 0.041959720 0.440160680 0.905730120 C17 C 0.058280200 0.326279920 0.929065820 C18 C 0.142272880 0.285048060 0.931633840 C19 C 0.207444310 0.363095900 0.909893110 C20 C 0.191995970 0.663863610 0.846143100 C21 C 0.107422980 0.629348870 0.859968240 C22 C 0.045359240 0.704623600 0.848391870 C23 C 0.064590190 0.817258560 0.822632850 C24 C 0.149566340 0.852600450 0.808596950 C25 C 0.212675430 0.770088770 0.821645030 C26 C 0.167516890 0.961893060 0.783666140 C27 C 0.105558450 1.045174550 0.770371960 C28 C 0.004255280 0.896911460 0.809998880 C29 C 0.157401440 0.174600060 0.954312820 C30 C 0.093359910 0.095708740 0.976157370 C31 C -0.004046400 0.250893860 0.950009680 C32 C 0.346109160 0.689809110 1.118743940 C33 C 0.410876990 0.713906380 1.168375630 C34 C 0.506927010 0.661294190 1.060866200 C35 C 0.328957900 0.434534030 0.595649320 C36 C 0.390194050 0.406071550 0.537530000 C37 C 0.492854880 0.451835480 0.631643760 H1 H 0.522334170 0.590321230 0.915453710 H2 H 0.231577750 0.640807470 1.017854750 H3 H 0.517709390 0.521459840 0.774332750 H4 H 0.221531640 0.491222090 0.711495830 H5 H -0.021392360 0.468415290 0.904406980 H6 H 0.270473680 0.333841720 0.911463480 H7 H -0.018661740 0.680808610 0.858358380 H8 H 0.276398020 0.794929360 0.811469220 H9 H -0.068367300 0.274379180 0.949781330 H10 H 0.219687350 0.143065180 0.956418300 H11 H 0.230556350 0.989061120 0.773050240 H12 H -0.060610920 0.877926800 0.818993270 H13 H -0.020466720 1.060078820 0.776674120 H14 H -0.032936480 0.089593410 0.986972750 H15 H 0.516128200 0.398295460 0.522055230 H16 H 0.557911710 0.456489400 0.641403350 H17 H 0.265654840 0.427170390 0.580372500 H18 H 0.537269940 0.712942730 1.166849840 H19 H 0.571058380 0.652174620 1.042400670 H20 H 0.284085760 0.701500760 1.142468540 N1 N 0.013096570 0.144231270 0.971722390 N2 N 0.024121640 1.002281700 0.785771450 N3 N 0.490732660 0.696291410 1.132554140 N4 N 0.472040780 0.418106950 0.562452480 O1 O 0.114028550 1.143439760 0.748537600 O2 O 0.099299110 -0.003049320 0.997026550 O3 O 0.405817780 0.746085880 1.234318220 O4 O 0.380844540 0.374375050 0.472567070 #END data_SH1_00196 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.5146 _cell_length_b 17.1239 _cell_length_c 14.3903 _cell_angle_alpha 82.2761 _cell_angle_beta 116.137 _cell_angle_gamma 68.5139 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031054650 0.257390460 0.069579050 C2 C -0.040672770 0.339640690 0.097401220 C3 C -0.109686510 0.421181700 0.007829870 C4 C -0.180386620 0.502674660 0.015500130 C5 C -0.185568840 0.506688530 0.112323810 C6 C -0.116363350 0.424900390 0.202805330 C7 C -0.043297400 0.340751010 0.190648660 C8 C -0.004367040 0.300672230 -0.045434380 C9 C -0.087465120 0.397320320 -0.079636330 C10 C -0.130713630 0.449329980 -0.180036290 C11 C -0.093363130 0.407651320 -0.250691580 C12 C -0.009749490 0.310416430 -0.216820460 C13 C 0.033191470 0.258652890 -0.110260980 C14 C 0.211026210 0.194540890 0.154851210 C15 C 0.238051210 0.105491350 0.200620540 C16 C 0.390654520 0.038682760 0.278531940 C17 C 0.522795040 0.057409700 0.314277150 C18 C 0.496513780 0.146874500 0.268574180 C19 C 0.333467970 0.214896520 0.186732350 C20 C -0.041790380 0.194713170 0.071512630 C21 C 0.083242150 0.105597460 0.149592530 C22 C 0.044569070 0.038918440 0.164459700 C23 C -0.119710110 0.057849900 0.102521100 C24 C -0.246198330 0.147381570 0.023787360 C25 C -0.199139370 0.215256680 0.011172700 C26 C -0.404925330 0.165002270 -0.035767630 C27 C -0.454072300 0.098337470 -0.024333620 C28 C -0.165694290 -0.007049710 0.114264980 C29 C 0.625333530 0.164294230 0.303760320 C30 C 0.788402610 0.097481110 0.385117530 C31 C 0.679686670 -0.007635740 0.392850130 C32 C -0.122011240 0.429540150 0.296216310 C33 C -0.194190610 0.512644700 0.309810270 C34 C -0.255571030 0.587303890 0.124504680 C35 C 0.025833620 0.270731650 -0.285881930 C36 C -0.015921740 0.321125940 -0.392197630 C37 C -0.134266060 0.456996000 -0.353134620 H1 H -0.233088920 0.564898080 -0.050618370 H2 H 0.008919930 0.279063290 0.257287480 H3 H -0.193213830 0.522057330 -0.207660020 H4 H 0.095605780 0.186049950 -0.083614390 H5 H 0.414165400 -0.028760560 0.314203070 H6 H 0.311561810 0.282012620 0.151733820 H7 H 0.136219780 -0.028570710 0.222590520 H8 H -0.291840030 0.282414250 -0.047179110 H9 H 0.710297670 -0.076046200 0.431250790 H10 H 0.607085370 0.230648800 0.270265930 H11 H -0.499991190 0.231409540 -0.094574690 H12 H -0.079501070 -0.075493650 0.171002020 H13 H -0.353750430 -0.035296120 0.064066320 H14 H 0.916217240 -0.036183250 0.482531210 H15 H -0.128027400 0.452675110 -0.492799580 H16 H -0.196668050 0.529716470 -0.384965740 H17 H 0.088029660 0.198420340 -0.261463970 H18 H -0.310246430 0.648430460 0.224728930 H19 H -0.309996360 0.651455360 0.061264650 H20 H -0.070866360 0.369071300 0.364030810 N1 N 0.801687480 0.011869550 0.424930110 N2 N -0.321154490 0.012649840 0.054926410 N3 N -0.258724310 0.589084070 0.216511390 N4 N -0.097631480 0.416006460 -0.417901460 O1 O -0.589502520 0.106059950 -0.072115520 O2 O 0.910797840 0.105026620 0.422301710 O3 O -0.206158910 0.524882550 0.387955330 O4 O 0.009098030 0.293623920 -0.459726230 #END data_SH1_00197 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6966 _cell_length_b 13.2014 _cell_length_c 37.9885 _cell_angle_alpha 90.0 _cell_angle_beta 33.5264 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.758718340 0.185595600 0.188939120 C2 C 0.912076350 0.097541820 0.153252300 C3 C 0.884685850 0.047616190 0.193806320 C4 C 1.006165840 -0.033274620 0.171344210 C5 C 1.159872280 -0.068008980 0.107728070 C6 C 1.188321170 -0.018139040 0.066636790 C7 C 1.056386260 0.066731970 0.092575950 C8 C 0.640849260 0.180618260 0.254195500 C9 C 0.718595470 0.098482180 0.255618580 C10 C 0.634856100 0.080437710 0.309529470 C11 C 0.470521960 0.143093350 0.364269970 C12 C 0.391479630 0.225900640 0.363187360 C13 C 0.484991370 0.241752040 0.305232390 C14 C 0.864296400 0.288021680 0.155465940 C15 C 0.791378550 0.332342670 0.141692830 C16 C 0.865844800 0.424103310 0.111818530 C17 C 1.015696690 0.475725820 0.094370450 C18 C 1.089793400 0.431584750 0.108083610 C19 C 1.006503050 0.334762550 0.139626460 C20 C 0.617672060 0.176181340 0.192831100 C21 C 0.640367410 0.263857330 0.164570680 C22 C 0.528253510 0.270999460 0.162961000 C23 C 0.388993590 0.191482670 0.189303830 C24 C 0.365337530 0.103012550 0.217826390 C25 C 0.486950200 0.099147640 0.218337900 C26 C 0.230055260 0.026423240 0.243197150 C27 C 0.107766330 0.028922490 0.243121760 C28 C 0.271759260 0.194738870 0.188955750 C29 C 1.234935500 0.482216290 0.090986750 C30 C 1.319609370 0.578606750 0.059567920 C31 C 1.096283500 0.568747940 0.064069820 C32 C 1.337650800 -0.052379020 0.005099250 C33 C 1.470383630 -0.136698600 -0.021546740 C34 C 1.287087500 -0.149483620 0.082531990 C35 C 0.232265460 0.286121860 0.416466070 C36 C 0.137285390 0.271513120 0.474557220 C37 C 0.380065760 0.128266650 0.420077150 H1 H 0.988684770 -0.072083910 0.200843610 H2 H 1.075380050 0.104853190 0.062623540 H3 H 0.690468650 0.019230850 0.311823120 H4 H 0.428051870 0.303153170 0.303545660 H5 H 0.813597040 0.459014610 0.100934710 H6 H 1.059965730 0.300677060 0.150231750 H7 H 0.542474670 0.336054590 0.142007570 H8 H 0.471315040 0.033752700 0.239418060 H9 H 1.049874460 0.607152880 0.052036990 H10 H 1.291095690 0.450029860 0.100978330 H11 H 0.211294530 -0.039748700 0.264535820 H12 H 0.279600640 0.257725580 0.168698230 H13 H 0.056736610 0.121848400 0.213604200 H14 H 1.295302510 0.683715910 0.026020640 H15 H 0.160343990 0.176975070 0.511528350 H16 H 0.429233160 0.068417740 0.425100420 H17 H 0.172302770 0.347950120 0.416160870 H18 H 1.522915460 -0.240267700 0.004455160 H19 H 1.276610120 -0.191068120 0.109751780 H20 H 1.360088290 -0.015803910 -0.025876500 N1 N 1.237099100 0.615605450 0.048207260 N2 N 0.141986230 0.118837830 0.214071520 N3 N 1.430412870 -0.180526640 0.022517960 N4 N 0.225671390 0.188373140 0.470852230 O1 O -0.015806700 -0.033768940 0.263962600 O2 O 1.447508300 0.629979410 0.042318780 O3 O 1.606557080 -0.173390820 -0.074821370 O4 O -0.003170650 0.319525370 0.524228480 #END data_SH1_00198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9506 _cell_length_b 19.9068 _cell_length_c 16.0943 _cell_angle_alpha 90.0 _cell_angle_beta 131.3363 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.877915770 0.179040190 0.393429700 C2 C 0.876409120 0.254976350 0.408509520 C3 C 0.819160300 0.289323230 0.304406200 C4 C 0.808204610 0.357607730 0.299126890 C5 C 0.853578040 0.394668370 0.396872090 C6 C 0.911301190 0.360440990 0.501941020 C7 C 0.920590250 0.288451380 0.503089920 C8 C 0.815420750 0.173696810 0.269608130 C9 C 0.781808500 0.239552860 0.219350650 C10 C 0.724699660 0.246342350 0.108980710 C11 C 0.698542970 0.188102240 0.043866660 C12 C 0.732103750 0.121658090 0.093881790 C13 C 0.792108090 0.117217820 0.210468870 C14 C 0.996055110 0.149413080 0.467685490 C15 C 1.008098950 0.097139060 0.537198480 C16 C 1.107310500 0.063900980 0.610080970 C17 C 1.198692470 0.081118100 0.617041740 C18 C 1.187181970 0.133672900 0.547334170 C19 C 1.080946260 0.167171690 0.471936850 C20 C 0.823774780 0.138084940 0.427932710 C21 C 0.902607030 0.090204010 0.512859530 C22 C 0.871478210 0.048397560 0.555674350 C23 C 0.760881100 0.052344430 0.516053880 C24 C 0.681085510 0.100408630 0.430591780 C25 C 0.718007940 0.143307880 0.388200140 C26 C 0.574184310 0.103823400 0.392814830 C27 C 0.535929490 0.061559680 0.434000220 C28 C 0.724907550 0.011283790 0.556440060 C29 C 1.276204110 0.149952270 0.554726020 C30 C 1.382546200 0.117183640 0.629249150 C31 C 1.300942560 0.049125870 0.689282810 C32 C 0.954946220 0.396811970 0.596115080 C33 C 0.946532410 0.468462120 0.596593030 C34 C 0.844936050 0.463821120 0.396314000 C35 C 0.706341730 0.065580860 0.030069740 C36 C 0.646701100 0.069003710 -0.086050710 C37 C 0.640940230 0.192032360 -0.068152220 H1 H 0.765581870 0.384597680 0.221955080 H2 H 0.963358460 0.262075330 0.580706650 H3 H 0.698507040 0.295239730 0.069245180 H4 H 0.817815650 0.068078910 0.249190670 H5 H 1.118508150 0.024449480 0.663209580 H6 H 1.070822970 0.206502160 0.419308330 H7 H 0.929108560 0.011999030 0.619515080 H8 H 0.659632280 0.179455400 0.324425290 H9 H 1.316905130 0.009411170 0.744223770 H10 H 1.268511470 0.188985120 0.503212950 H11 H 0.514149450 0.139417790 0.329232530 H12 H 0.778754390 -0.025932180 0.620133760 H13 H 0.594748620 -0.014172930 0.547715090 H14 H 1.460073060 0.042656910 0.747241110 H15 H 0.575245790 0.139753760 -0.209388350 H16 H 0.612755340 0.239452880 -0.112165250 H17 H 0.730933460 0.015898390 0.066481000 H18 H 0.881702030 0.548046080 0.488348710 H19 H 0.803336550 0.493369110 0.321758370 H20 H 0.998057560 0.371827660 0.674730280 N1 N 1.385468470 0.066350920 0.694080290 N2 N 0.620382010 0.016095540 0.517652440 N3 N 0.888421880 0.497399870 0.489520940 N4 N 0.617455160 0.136405440 -0.127390420 O1 O 0.444197420 0.060082270 0.407132680 O2 O 1.466495920 0.127249650 0.642898470 O3 O 0.981542830 0.505616770 0.674037230 O4 O 0.619491780 0.023268700 -0.150261790 #END data_SH1_00199 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.1397 _cell_length_b 22.4895 _cell_length_c 20.9767 _cell_angle_alpha 90.0 _cell_angle_beta 121.5233 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225593030 1.096551200 0.444751000 C2 C 0.137735880 1.141711410 0.420537690 C3 C 0.170563170 1.199980740 0.412102890 C4 C 0.103888030 1.247018920 0.390762730 C5 C 0.001889380 1.238226230 0.376907600 C6 C -0.031694660 1.179705970 0.385279790 C7 C 0.041482190 1.131620850 0.407870650 C8 C 0.312086290 1.135254740 0.449242680 C9 C 0.277321260 1.196026500 0.429675010 C10 C 0.342550420 1.238177700 0.430043720 C11 C 0.444961790 1.221809310 0.449825720 C12 C 0.480489950 1.160730800 0.469584510 C13 C 0.408786860 1.118016510 0.468344410 C14 C 0.256912590 1.065223350 0.518588200 C15 C 0.245943800 1.001592510 0.507768950 C16 C 0.269829880 0.965023000 0.566657180 C17 C 0.305598510 0.990038640 0.638722090 C18 C 0.316836230 1.054040360 0.650033000 C19 C 0.290643970 1.090625450 0.586189740 C20 C 0.195608540 1.044014480 0.390622440 C21 C 0.208401550 0.988605570 0.429410460 C22 C 0.185897970 0.935988350 0.391480970 C23 C 0.149760430 0.936135800 0.313507070 C24 C 0.136698330 0.991729960 0.274096680 C25 C 0.161486320 1.045941850 0.316603230 C26 C 0.101637460 0.991374430 0.198571920 C27 C 0.076572820 0.937881250 0.155340160 C28 C 0.125811550 0.884216190 0.272362600 C29 C 0.351548560 1.077808930 0.720057560 C30 C 0.377976030 1.042119660 0.784244220 C31 C 0.330893120 0.955138400 0.700269400 C32 C -0.130642820 1.171676390 0.371730460 C33 C -0.204532400 1.218982420 0.349213290 C34 C -0.068758890 1.284230880 0.355197040 C35 C 0.579823380 1.145349740 0.488650690 C36 C 0.652267800 1.187231270 0.490202200 C37 C 0.514206910 1.262628970 0.451131310 H1 H 0.126653550 1.291226800 0.384030310 H2 H 0.017790530 1.087666590 0.414393880 H3 H 0.318319710 1.284125290 0.415568290 H4 H 0.433930550 1.072255220 0.482921080 H5 H 0.262256060 0.917087290 0.560003270 H6 H 0.298534040 1.138453420 0.593565110 H7 H 0.194848820 0.893769560 0.419317130 H8 H 0.152228100 1.087828000 0.288145730 H9 H 0.324861070 0.907087140 0.696945660 H10 H 0.360192400 1.125383760 0.729077550 H11 H 0.091644460 1.032504150 0.168708750 H12 H 0.133241920 0.840829170 0.297171620 H13 H 0.074581440 0.847433120 0.169362860 H14 H 0.382703510 0.953975110 0.812186020 H15 H 0.660296650 1.276180280 0.470769960 H16 H 0.494297970 1.309059340 0.437226040 H17 H 0.607034730 1.100016030 0.503447750 H18 H -0.215452060 1.308633960 0.326659620 H19 H -0.050332890 1.329240630 0.347600140 H20 H -0.156415470 1.128303920 0.377795700 N1 N 0.364358270 0.979874820 0.767414690 N2 N 0.091951230 0.885674930 0.199063870 N3 N -0.164209200 1.274680730 0.342543820 N4 N 0.610084990 1.245985620 0.469951260 O1 O 0.045214090 0.932165280 0.088887780 O2 O 0.409160110 1.058034540 0.848295520 O3 O -0.293346020 1.217178100 0.335790300 O4 O 0.741245710 1.178839230 0.506033850 #END data_SH1_00200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 25.708 _cell_length_b 25.708 _cell_length_c 30.5092 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138127660 0.068165270 0.624289930 C2 C 0.101661380 0.095178580 0.656921510 C3 C 0.119809490 0.087316120 0.701249460 C4 C 0.092899960 0.108193020 0.735615330 C5 C 0.046871280 0.137730760 0.727448740 C6 C 0.028372430 0.145808310 0.682920840 C7 C 0.058123370 0.123004020 0.647867090 C8 C 0.179031970 0.044039370 0.654717330 C9 C 0.167187940 0.056004860 0.699899700 C10 C 0.198818130 0.038196510 0.732597150 C11 C 0.243510850 0.007786880 0.721843720 C12 C 0.255676300 -0.004411040 0.676442150 C13 C 0.221119910 0.015268610 0.643221940 C14 C 0.110450220 0.028061140 0.595286900 C15 C 0.117146680 0.041019250 0.549552700 C16 C 0.095516140 0.010239050 0.517933800 C17 C 0.066352260 -0.034673650 0.530357500 C18 C 0.059452440 -0.047960300 0.576323330 C19 C 0.083016070 -0.014270200 0.608359350 C20 C 0.161359770 0.105394630 0.590233770 C21 C 0.148318770 0.088374320 0.546458440 C22 C 0.165201890 0.116105660 0.511015250 C23 C 0.195714010 0.161871920 0.517512660 C24 C 0.208992590 0.179237950 0.561474780 C25 C 0.190263550 0.148650830 0.597711690 C26 C 0.238559150 0.223620970 0.567402620 C27 C 0.257540050 0.254560920 0.531751490 C28 C 0.213817520 0.191422820 0.482843430 C29 C 0.031138830 -0.091546950 0.588000710 C30 C 0.007401880 -0.125529980 0.556592640 C31 C 0.043627080 -0.067192620 0.499744340 C32 C -0.016254590 0.174473720 0.675373950 C33 C -0.046372630 0.197461390 0.709830490 C34 C 0.018121720 0.159733570 0.760975920 C35 C 0.299059490 -0.033889080 0.666385100 C36 C 0.333895080 -0.053811050 0.698990020 C37 C 0.276851660 -0.011234760 0.753600660 H1 H 0.105713680 0.102852850 0.769213500 H2 H 0.044915530 0.128625110 0.614446150 H3 H 0.190780240 0.046643710 0.766789500 H4 H 0.229574830 0.006559110 0.609183410 H5 H 0.099972640 0.019123150 0.483357600 H6 H 0.078276920 -0.023564930 0.642797260 H7 H 0.155937810 0.104146000 0.477801450 H8 H 0.199790150 0.161007310 0.630733040 H9 H 0.046789370 -0.060253670 0.464810840 H10 H 0.025773950 -0.101784260 0.622118830 H11 H 0.248658470 0.236883960 0.599984550 H12 H 0.205779200 0.181363430 0.449021510 H13 H 0.255534170 0.255724120 0.464332370 H14 H -0.000113510 -0.132789200 0.489722240 H15 H 0.342823790 -0.053520760 0.766016190 H16 H 0.270765020 -0.004040080 0.788221090 H17 H 0.308464060 -0.043188750 0.632699890 H18 H -0.045851540 0.203310320 0.777096980 H19 H 0.029048860 0.155685680 0.795111300 H20 H -0.030356830 0.180719200 0.642358750 N1 N 0.016401400 -0.109188610 0.512366670 N2 N 0.242441980 0.234310750 0.489918080 N3 N -0.025034600 0.187333370 0.752338860 N4 N 0.318618300 -0.039740190 0.742541650 O1 O 0.283761770 0.294174250 0.533008360 O2 O -0.018283190 -0.164788950 0.563004540 O3 O -0.086100760 0.223353390 0.707120860 O4 O 0.373075800 -0.080059060 0.694031680 #END data_SH1_00201 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.3329 _cell_length_b 9.8477 _cell_length_c 27.5793 _cell_angle_alpha 90.0 _cell_angle_beta 140.6521 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091290150 0.110049510 0.707746810 C2 C 0.034576310 0.161035370 0.630563160 C3 C 0.030470260 0.158251340 0.573895850 C4 C -0.016867150 0.199719110 0.500796080 C5 C -0.062098090 0.245683830 0.480858230 C6 C -0.058265440 0.248762590 0.537587930 C7 C -0.007504400 0.204003830 0.613785630 C8 C 0.119127170 0.077861660 0.689100860 C9 C 0.082242120 0.107312860 0.609738910 C10 C 0.098871280 0.085838460 0.580925490 C11 C 0.152768590 0.034251260 0.629618530 C12 C 0.190117550 0.004377130 0.709553840 C13 C 0.170619950 0.028781790 0.737109680 C14 C 0.123096300 0.213790860 0.772506120 C15 C 0.136829220 0.156605900 0.833969300 C16 C 0.165314980 0.232222180 0.897663250 C17 C 0.181370470 0.367683110 0.903051760 C18 C 0.167695930 0.425910620 0.841418630 C19 C 0.137634110 0.342055610 0.775546870 C20 C 0.088346560 -0.012494090 0.738806790 C21 C 0.115549020 0.018045400 0.813332940 C22 C 0.117740400 -0.077538350 0.851529800 C23 C 0.093039770 -0.207373590 0.817400400 C24 C 0.065591500 -0.238837780 0.742410900 C25 C 0.064423800 -0.134656390 0.704553140 C26 C 0.041795710 -0.364892320 0.709868930 C27 C 0.042536810 -0.469833840 0.746661350 C28 C 0.094017160 -0.307869370 0.853465990 C29 C 0.183445190 0.557199360 0.847216600 C30 C 0.213370530 0.642184010 0.912304420 C31 C 0.210256090 0.448742070 0.966173040 C32 C -0.102311210 0.293476720 0.517679750 C33 C -0.153146330 0.338408490 0.442160510 C34 C -0.110963850 0.288809790 0.407770910 C35 C 0.242227600 -0.045564600 0.756217770 C36 C 0.262356010 -0.070493140 0.729827830 C37 C 0.171743530 0.010606040 0.603499590 H1 H -0.020993350 0.198612260 0.457175580 H2 H -0.003901780 0.205588460 0.656843760 H3 H 0.071954000 0.107139290 0.521525060 H4 H 0.197906090 0.007097370 0.796566870 H5 H 0.176131850 0.191639820 0.944617030 H6 H 0.127070740 0.383780200 0.729017520 H7 H 0.137923790 -0.057132010 0.907566200 H8 H 0.044138960 -0.156312060 0.648594810 H9 H 0.222161270 0.413630800 1.014700180 H10 H 0.173477030 0.601496880 0.801670770 H11 H 0.021264620 -0.389346070 0.654081830 H12 H 0.113554590 -0.293219930 0.909396470 H13 H 0.071342050 -0.502103360 0.846832010 H14 H 0.245979770 0.634485780 1.016156530 H15 H 0.236205880 -0.054985670 0.630971660 H16 H 0.146706530 0.030000970 0.544821330 H17 H 0.270346440 -0.068131800 0.815794600 H18 H -0.188485940 0.362952310 0.336941000 H19 H -0.117410430 0.289910160 0.361963550 H20 H -0.099887460 0.296167480 0.559465520 N1 N 0.224832540 0.575830930 0.969709160 N2 N 0.070435710 -0.429097320 0.820006800 N3 N -0.152845430 0.331547270 0.390618890 N4 N 0.222645850 -0.037989850 0.650585130 O1 O 0.023054290 -0.584067910 0.723646880 O2 O 0.229336990 0.758705610 0.923661790 O3 O -0.194500140 0.379703400 0.418141940 O4 O 0.307221170 -0.114050320 0.765500710 #END data_SH1_00202 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.904 _cell_length_b 20.8215 _cell_length_c 15.7359 _cell_angle_alpha 117.2844 _cell_angle_beta 34.0871 _cell_angle_gamma 112.7342 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253066000 0.714501560 0.367218550 C2 C 0.462168380 0.662591980 0.212259020 C3 C 0.381132010 0.588651630 0.220637550 C4 C 0.539337620 0.533402140 0.094626240 C5 C 0.784489940 0.549185060 -0.044926250 C6 C 0.867346340 0.623472260 -0.054218440 C7 C 0.693563250 0.679710440 0.081746320 C8 C 0.043996880 0.662308710 0.464966690 C9 C 0.125068300 0.588477710 0.375374770 C10 C -0.033109080 0.533014230 0.440548420 C11 C -0.278261120 0.548467020 0.597272700 C12 C -0.361150670 0.622642910 0.688154400 C13 C -0.187399360 0.679116340 0.614128000 C14 C 0.302611350 0.769805850 0.445614850 C15 C 0.283506590 0.842429910 0.466830860 C16 C 0.321034930 0.900246130 0.534895370 C17 C 0.379036980 0.888440070 0.584764150 C18 C 0.398555480 0.815497990 0.563801010 C19 C 0.357365100 0.756440590 0.491462930 C20 C 0.203539240 0.763299600 0.345991260 C21 C 0.222849970 0.838446070 0.405822660 C22 C 0.185441280 0.891341920 0.398503120 C23 C 0.127356690 0.871911010 0.331526130 C24 C 0.107608520 0.796391420 0.271074870 C25 C 0.148669350 0.742737710 0.281575740 C26 C 0.051293880 0.778161650 0.206424060 C27 C 0.009838010 0.830786520 0.194945790 C28 C 0.087727270 0.923189250 0.321085760 C29 C 0.454803350 0.804663140 0.612525610 C30 C 0.496426310 0.862746020 0.684718080 C31 C 0.418783700 0.944935870 0.654337400 C32 C 1.105163130 0.638164190 -0.189925270 C33 C 1.280694090 0.582928730 -0.326391480 C34 C 0.952288720 0.495411150 -0.175916300 C35 C -0.598965950 0.637014200 0.839840630 C36 C -0.774460120 0.581540420 0.915472670 C37 C -0.446023810 0.494466360 0.669046800 H1 H 0.482994040 0.477407080 0.097933580 H2 H 0.752108270 0.735432910 0.076950860 H3 H 0.023254160 0.477094730 0.375737540 H4 H -0.245956620 0.734761580 0.680117590 H5 H 0.307770110 0.955326830 0.552156230 H6 H 0.371171020 0.701666310 0.474861400 H7 H 0.198874690 0.948175390 0.442617040 H8 H 0.134683080 0.686143300 0.237104550 H9 H 0.407957310 1.000974940 0.674523110 H10 H 0.469750520 0.750593170 0.597477390 H11 H 0.036162090 0.722116360 0.161092190 H12 H 0.098722890 0.980658250 0.363151440 H13 H 0.004678460 0.941282040 0.250288030 H14 H 0.501904040 0.973948470 0.750969210 H15 H -0.797151120 0.470676230 0.868296280 H16 H -0.400034580 0.437743750 0.610078070 H17 H -0.662507340 0.692029070 0.908494280 H18 H 1.303447060 0.472093870 -0.401033150 H19 H 0.906326770 0.438626510 -0.179321490 H20 H 1.168683900 0.693263720 -0.198069180 N1 N 0.473061310 0.932244970 0.700123630 N2 N 0.033389750 0.903362460 0.257473690 N3 N 1.181763080 0.511824210 -0.305637270 N4 N -0.675499360 0.510569870 0.816640780 O1 O -0.040638400 0.821140670 0.140645320 O2 O 0.546925220 0.859731740 0.732048130 O3 O 1.493935130 0.589403640 -0.451760410 O4 O -0.987679300 0.587725810 1.047797660 #END data_SH1_00203 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4004 _cell_length_b 23.2758 _cell_length_c 19.9052 _cell_angle_alpha 90.0 _cell_angle_beta 89.9963 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421464160 0.646378720 0.962699740 C2 C 0.518486930 0.620517130 0.952921170 C3 C 0.511382020 0.561317910 0.931700590 C4 C 0.589966830 0.529992600 0.920059210 C5 C 0.678864060 0.556072950 0.928985230 C6 C 0.686555340 0.615635830 0.950330450 C7 C 0.601677930 0.646771750 0.961928410 C8 C 0.358206040 0.595627390 0.944799530 C9 C 0.413236870 0.546078090 0.926723050 C10 C 0.370557520 0.495924510 0.908929580 C11 C 0.271530570 0.492829220 0.908317130 C12 C 0.215690460 0.542524810 0.926450960 C13 C 0.264012920 0.594338310 0.944819580 C14 C 0.405141140 0.669651910 1.033810100 C15 C 0.381012610 0.729864250 1.031250420 C16 C 0.363500050 0.759230600 1.089300570 C17 C 0.369177260 0.730100600 1.152298700 C18 C 0.393416390 0.669501720 1.155263790 C19 C 0.411222110 0.640521280 1.092684040 C20 C 0.404044890 0.699724280 0.919261320 C21 C 0.380344620 0.748279260 0.961108390 C22 C 0.362009340 0.800400580 0.932493740 C23 C 0.366427470 0.806535940 0.861190440 C24 C 0.390232490 0.757857890 0.818752560 C25 C 0.408918930 0.703878850 0.851365130 C26 C 0.394329520 0.764267400 0.749748880 C27 C 0.375970370 0.817635890 0.716392150 C28 C 0.348562440 0.858268860 0.829560500 C29 C 0.398716850 0.641697760 1.216538880 C30 C 0.381247680 0.669816500 1.279331070 C31 C 0.352145970 0.757692800 1.212583290 C32 C 0.772990970 0.640477850 0.958831880 C33 C 0.858212580 0.610181840 0.947537430 C34 C 0.760646970 0.526396810 0.917928960 C35 C 0.119829530 0.539068560 0.925686840 C36 C 0.070513970 0.487887210 0.907552270 C37 C 0.224700740 0.443186300 0.890728630 H1 H 0.586513300 0.485457350 0.904086270 H2 H 0.606065710 0.691238210 0.977866130 H3 H 0.410305240 0.458098920 0.895140220 H4 H 0.223512090 0.631831860 0.958495700 H5 H 0.345243670 0.804471400 1.088741520 H6 H 0.429404130 0.595324370 1.093916850 H7 H 0.344047120 0.837535280 0.962808120 H8 H 0.426775190 0.667102250 0.820518440 H9 H 0.333650120 0.802771950 1.215080250 H10 H 0.416694070 0.596601960 1.219301180 H11 H 0.411982230 0.728311530 0.717706900 H12 H 0.330322880 0.896737950 0.857243660 H13 H 0.340058860 0.900865020 0.739640540 H14 H 0.345404830 0.749768700 1.315028460 H15 H 0.097754020 0.404954470 0.877644550 H16 H 0.260728020 0.404154670 0.876533490 H17 H 0.077622370 0.575804920 0.939096960 H18 H 0.902871740 0.529953380 0.918510500 H19 H 0.761431150 0.481893480 0.901945040 H20 H 0.779488380 0.684778860 0.974701510 N1 N 0.357986350 0.729218370 1.271115150 N2 N 0.353241390 0.862807530 0.762383150 N3 N 0.843326130 0.552014250 0.926724440 N4 N 0.131476760 0.441497370 0.890584890 O1 O 0.377478950 0.828315140 0.656300960 O2 O 0.383852740 0.649821680 1.336055360 O3 O 0.937889180 0.627528230 0.953375100 O4 O -0.013262080 0.479855900 0.905091210 #END data_SH1_00204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3564 _cell_length_b 13.8795 _cell_length_c 24.1329 _cell_angle_alpha 90.0 _cell_angle_beta 117.0891 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398793970 0.388529580 0.182850060 C2 C 0.309804410 0.331585170 0.203484400 C3 C 0.184793710 0.380427570 0.183929770 C4 C 0.090378580 0.341896480 0.197582150 C5 C 0.116020250 0.253330500 0.231200000 C6 C 0.241608890 0.203762200 0.251030440 C7 C 0.337767780 0.247347610 0.235482350 C8 C 0.311253000 0.475097780 0.149429080 C9 C 0.185676970 0.468301760 0.150826300 C10 C 0.092353060 0.538342040 0.123575640 C11 C 0.119684930 0.618025280 0.093801950 C12 C 0.245854640 0.625347440 0.092212700 C13 C 0.340824250 0.549685530 0.121604480 C14 C 0.531760600 0.417277520 0.237077200 C15 C 0.639717280 0.379315090 0.227622310 C16 C 0.767405820 0.396504420 0.270618770 C17 C 0.793333080 0.452066110 0.324772940 C18 C 0.685177810 0.490511610 0.334598840 C19 C 0.552466620 0.470353310 0.287921490 C20 C 0.442351870 0.330131460 0.141410490 C21 C 0.584969420 0.325949440 0.169043380 C22 C 0.645016320 0.277198280 0.139662740 C23 C 0.566121090 0.230559350 0.081661280 C24 C 0.422529430 0.234461860 0.053568520 C25 C 0.364115390 0.286754510 0.086383160 C26 C 0.347046140 0.189031850 -0.002616650 C27 C 0.403388250 0.136654200 -0.035951330 C28 C 0.621628100 0.180211290 0.049913750 C29 C 0.711375850 0.544239090 0.387204670 C30 C 0.842761780 0.565040070 0.434160940 C31 C 0.920579660 0.471689930 0.369775310 C32 C 0.265439070 0.118030240 0.283571510 C33 C 0.170974810 0.073563490 0.299471010 C34 C 0.024068880 0.211097990 0.246278990 C35 C 0.271314960 0.702816180 0.063249990 C36 C 0.178049820 0.778793330 0.033757240 C37 C 0.028886140 0.690937410 0.065493130 H1 H -0.004314750 0.377161990 0.183423130 H2 H 0.431985070 0.211398950 0.249888480 H3 H -0.002735710 0.534922110 0.123981870 H4 H 0.435459420 0.553938210 0.120882530 H5 H 0.850244140 0.368798770 0.264611490 H6 H 0.470558970 0.498431310 0.294466890 H7 H 0.751951140 0.272982290 0.159439360 H8 H 0.257172560 0.290443150 0.066131470 H9 H 1.006989520 0.445929020 0.366238770 H10 H 0.631595700 0.573189060 0.394960960 H11 H 0.240102070 0.191494310 -0.023925020 H12 H 0.727694900 0.173597700 0.067416230 H13 H 0.586496360 0.100281000 -0.027504420 H14 H 1.035588820 0.538185120 0.452989860 H15 H -0.009837670 0.818143200 0.017208770 H16 H -0.067511410 0.691312500 0.064465960 H17 H 0.364902430 0.708955110 0.061804910 H18 H -0.017073560 0.097316270 0.288795670 H19 H -0.072011840 0.243026530 0.233363500 H20 H 0.358578380 0.080554240 0.298545220 N1 N 0.942067310 0.524169120 0.420261940 N2 N 0.545000450 0.137011440 -0.004574810 N3 N 0.050853980 0.127734130 0.277951610 N4 N 0.057244930 0.765051780 0.037820110 O1 O 0.347066720 0.094005030 -0.085504810 O2 O 0.877614090 0.611284240 0.482160910 O3 O 0.180980150 -0.001406620 0.327823220 O4 O 0.189520040 0.850162940 0.006970800 #END data_SH1_00205 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2144 _cell_length_b 20.1523 _cell_length_c 20.871 _cell_angle_alpha 90.0 _cell_angle_beta 133.0564 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190391630 0.771111420 0.309298200 C2 C 0.176301950 0.724557860 0.360975060 C3 C 0.280639610 0.739747020 0.453481800 C4 C 0.286781460 0.704037990 0.511694550 C5 C 0.189712890 0.651777100 0.480586580 C6 C 0.084408410 0.636208270 0.387573360 C7 C 0.082330750 0.675301360 0.328952950 C8 C 0.313910310 0.814499930 0.382171990 C9 C 0.364896060 0.794824370 0.466460990 C10 C 0.475137230 0.827168080 0.540708660 C11 C 0.539383190 0.880372210 0.534447230 C12 C 0.488632960 0.900449000 0.449836430 C13 C 0.372228370 0.864782410 0.373605470 C14 C 0.212751550 0.734273040 0.255499320 C15 C 0.105154960 0.751387800 0.163807460 C16 C 0.105267020 0.723991200 0.103990450 C17 C 0.212099470 0.678490770 0.132624100 C18 C 0.320735670 0.661035200 0.224804820 C19 C 0.315925270 0.691256300 0.285184430 C20 C 0.058572230 0.811107600 0.238541940 C21 C 0.010742520 0.798434430 0.153423220 C22 C -0.105803580 0.829165520 0.080773000 C23 C -0.179767070 0.873735200 0.089517120 C24 C -0.132244650 0.886733870 0.174974750 C25 C -0.008895390 0.853119780 0.249454640 C26 C -0.204655800 0.929981530 0.182714360 C27 C -0.327601740 0.963881990 0.109361210 C28 C -0.298320170 0.906172190 0.018232600 C29 C 0.423724550 0.616919970 0.251842770 C30 C 0.430225740 0.586343540 0.192731520 C31 C 0.217308680 0.649299430 0.074956780 C32 C -0.009092970 0.585488860 0.358138370 C33 C -0.008637660 0.546048540 0.415472780 C34 C 0.191167760 0.614045190 0.536557580 C35 C 0.551597520 0.952044810 0.444501570 C36 C 0.667526700 0.988115700 0.519623940 C37 C 0.651234770 0.914821900 0.607422950 H1 H 0.364147560 0.714459440 0.581499490 H2 H 0.004519430 0.664400690 0.259362970 H3 H 0.515406540 0.813350630 0.604800110 H4 H 0.332971130 0.879062530 0.309952100 H5 H 0.025630800 0.736025560 0.034750580 H6 H 0.396077100 0.678822520 0.354186410 H7 H -0.143882430 0.820491920 0.016104750 H8 H 0.028092430 0.862213560 0.313707800 H9 H 0.140670650 0.659454630 0.005185770 H10 H 0.505065190 0.603598780 0.320298500 H11 H -0.170171310 0.940001130 0.246014610 H12 H -0.341071400 0.899425470 -0.047811280 H13 H -0.452593830 0.971373830 -0.024196860 H14 H 0.322036830 0.585511730 0.061023700 H15 H 0.791536570 0.989630560 0.653399700 H16 H 0.695767610 0.903207890 0.672994680 H17 H 0.514635250 0.967379160 0.381850350 H18 H 0.100416970 0.537789780 0.546946370 H19 H 0.265953680 0.622209920 0.606789180 H20 H -0.087880080 0.573498060 0.289046010 N1 N 0.319035950 0.606662900 0.103721720 N2 N -0.365839950 0.947834360 0.028376560 N3 N 0.098591030 0.565174010 0.505478660 N4 N 0.709638710 0.964676660 0.599599440 O1 O -0.399579910 1.002859730 0.108283830 O2 O 0.515503720 0.546977520 0.208954570 O3 O -0.085441640 0.500369290 0.397093130 O4 O 0.731031490 1.034169290 0.522857870 #END data_SH1_00206 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 9.8252 _cell_length_b 15.9374 _cell_length_c 52.3242 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.500058460 0.249960190 0.095920740 C2 C 0.413628470 0.310144800 0.112037150 C3 C 0.446069250 0.396158440 0.105792290 C4 C 0.380506980 0.460264360 0.117987110 C5 C 0.280056810 0.441732970 0.136883730 C6 C 0.246867680 0.355314540 0.143268270 C7 C 0.318824000 0.290070620 0.129871420 C8 C 0.585310870 0.310790220 0.079808350 C9 C 0.551189450 0.396553880 0.086056330 C10 C 0.615505500 0.461147180 0.073865600 C11 C 0.716320900 0.443369010 0.054970440 C12 C 0.751193820 0.357205840 0.048582470 C13 C 0.680508300 0.291427280 0.061975020 C14 C 0.586446950 0.189759450 0.112038580 C15 C 0.553957530 0.103751810 0.105795740 C16 C 0.619480690 0.039635980 0.117993590 C17 C 0.719957310 0.058153650 0.136886630 C18 C 0.753195650 0.144566510 0.143268270 C19 C 0.681260760 0.209820730 0.129872300 C20 C 0.414811330 0.189145850 0.079801150 C21 C 0.448855450 0.103375880 0.086056310 C22 C 0.384514010 0.038793310 0.073865320 C23 C 0.283725710 0.056587490 0.054966780 C24 C 0.248932440 0.142755560 0.048570740 C25 C 0.319667340 0.208523570 0.061959110 C26 C 0.151155030 0.159296930 0.030240300 C27 C 0.079684810 0.094690760 0.016718800 C28 C 0.215412800 -0.006302170 0.042040730 C29 C 0.850676600 0.161811630 0.161594090 C30 C 0.923309410 0.097724370 0.175126170 C31 C 0.789420830 -0.004239750 0.149819500 C32 C 0.149429710 0.338057430 0.161601010 C33 C 0.076773250 0.402134660 0.175133290 C34 C 0.210588080 0.504116940 0.149819690 C35 C 0.848974780 0.340678920 0.030251590 C36 C 0.920390540 0.405296910 0.016725110 C37 C 0.784589600 0.506269120 0.042041060 H1 H 0.403012580 0.525398770 0.113645340 H2 H 0.295401760 0.225251030 0.134381720 H3 H 0.591728870 0.526108180 0.078209100 H4 H 0.705186300 0.226786890 0.057462860 H5 H 0.596936700 -0.025495140 0.113654590 H6 H 0.704699480 0.274638530 0.134382070 H7 H 0.408231750 -0.026171470 0.078214780 H8 H 0.295059380 0.273167330 0.057437230 H9 H 0.771156870 -0.070281860 0.146279350 H10 H 0.876181080 0.225908050 0.166484660 H11 H 0.124499070 0.223205080 0.025337480 H12 H 0.234869890 -0.072208720 0.045591580 H13 H 0.071496750 -0.034200400 0.014981720 H14 H 0.933832570 -0.031099640 0.176883170 H15 H 0.928478860 0.534189420 0.014979210 H16 H 0.765077210 0.572172090 0.045586660 H17 H 0.875687320 0.276774900 0.025354770 H18 H 0.066201640 0.530958610 0.176889480 H19 H 0.228821040 0.570161320 0.146277870 H20 H 0.123961120 0.273958360 0.166495210 N1 N 0.883457500 0.014999900 0.167502900 N2 N 0.121040370 0.012258810 0.024353540 N3 N 0.116588640 0.484865170 0.167508770 N4 N 0.878964650 0.487722210 0.024352770 O1 O -0.007921340 0.101734200 0.000283930 O2 O 1.010762520 0.105397700 0.191562690 O3 O -0.010678340 0.394447610 0.191570730 O4 O 1.007993770 0.398267610 0.000291390 #END data_SH1_00207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 22.6861 _cell_length_b 9.5767 _cell_length_c 15.0354 _cell_angle_alpha 90.0 _cell_angle_beta 66.5267 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257068050 0.424881580 0.173597860 C2 C 0.314004920 0.512931050 0.171793180 C3 C 0.329258890 0.478797820 0.253817300 C4 C 0.378671640 0.545419650 0.266269610 C5 C 0.415006450 0.648670950 0.197899320 C6 C 0.399933220 0.683567470 0.115166070 C7 C 0.347426040 0.610378030 0.105329840 C8 C 0.241440630 0.336836950 0.265406790 C9 C 0.284828250 0.370963020 0.311136590 C10 C 0.279345550 0.304345340 0.394407260 C11 C 0.230611090 0.201107120 0.435778890 C12 C 0.186770150 0.166216220 0.390157520 C13 C 0.194553370 0.239400680 0.302543890 C14 C 0.200143880 0.512949880 0.175377840 C15 C 0.184912340 0.478854320 0.093328020 C16 C 0.135513240 0.545506290 0.080854560 C17 C 0.099163240 0.648725710 0.149240560 C18 C 0.114213950 0.683579590 0.232000290 C19 C 0.166715050 0.610381540 0.241847600 C20 C 0.272697980 0.336820820 0.081793600 C21 C 0.229341200 0.371007990 0.036021010 C22 C 0.234837860 0.304411720 -0.047262910 C23 C 0.283565570 0.201157120 -0.088619490 C24 C 0.327374190 0.166200190 -0.042955160 C25 C 0.319566940 0.239338190 0.044685590 C26 C 0.374403020 0.066049500 -0.083616500 C27 C 0.382913790 -0.007816040 -0.170785970 C28 C 0.291316760 0.130544500 -0.172790170 C29 C 0.078704740 0.783700300 0.297807760 C30 C 0.026301320 0.857641790 0.289213210 C31 C 0.048674590 0.719393290 0.140195210 C32 C 0.435420790 0.783737670 0.049384220 C33 C 0.487831330 0.857667220 0.057966770 C34 C 0.465494570 0.719342540 0.206942760 C35 C 0.139744060 0.066061040 0.430820300 C36 C 0.131259880 -0.007855020 0.517960740 C37 C 0.222881740 0.130453730 0.519925440 H1 H 0.391096280 0.521687580 0.327265230 H2 H 0.335496170 0.635030930 0.044072770 H3 H 0.311332320 0.328068420 0.430166930 H4 H 0.162292600 0.214755960 0.267513330 H5 H 0.123105830 0.521809390 0.019837900 H6 H 0.178637500 0.635011460 0.303115040 H7 H 0.202874930 0.328184210 -0.083054690 H8 H 0.351798980 0.214623710 0.079753900 H9 H 0.034145530 0.700061050 0.080818400 H10 H 0.089508190 0.810410840 0.359655690 H11 H 0.407255190 0.039253960 -0.050210380 H12 H 0.260842440 0.149953910 -0.211599060 H13 H 0.342918470 -0.017288350 -0.271771480 H14 H -0.021603570 0.867259380 0.198430180 H15 H 0.171297890 -0.017412640 0.618892070 H16 H 0.253378400 0.149817120 0.558703840 H17 H 0.106869110 0.039314440 0.397444930 H18 H 0.535756790 0.867244590 0.148724550 H19 H 0.480037410 0.699981200 0.266302270 H20 H 0.424601410 0.810488020 -0.012443210 N1 N 0.015298130 0.816003760 0.205627850 N2 N 0.337583190 0.033907950 -0.210091330 N3 N 0.498851770 0.815996180 0.141532120 N4 N 0.176618310 0.033809790 0.557227660 O1 O 0.422427720 -0.097608900 -0.213042870 O2 O -0.008184740 0.947441590 0.342410340 O3 O 0.522312680 0.947480350 0.004770310 O4 O 0.091751390 -0.097645770 0.560216530 #END data_SH1_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 10.1077 _cell_length_b 19.7365 _cell_length_c 55.8165 _cell_angle_alpha 90.0 _cell_angle_beta 39.6278 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063816100 0.767646960 0.110540440 C2 C -0.142067940 0.729331660 0.141712090 C3 C -0.253462440 0.752420290 0.178174210 C4 C -0.441695380 0.724827850 0.210003180 C5 C -0.527270130 0.673186410 0.206994700 C6 C -0.416049030 0.649695810 0.170391660 C7 C -0.218340970 0.680398500 0.137725970 C8 C 0.058086350 0.815074170 0.133096080 C9 C -0.130908290 0.804926430 0.172898450 C10 C -0.167720160 0.842209880 0.198208380 C11 C -0.018640700 0.891110390 0.185096410 C12 C 0.171928850 0.901600260 0.145077950 C13 C 0.203330460 0.861031970 0.119573230 C14 C 0.253792150 0.720879030 0.083734380 C15 C 0.371280020 0.730751780 0.045582610 C16 C 0.547462600 0.693959220 0.017058470 C17 C 0.614459700 0.645854470 0.025185300 C18 C 0.497007760 0.635648640 0.063515950 C19 C 0.312513610 0.675666080 0.092551940 C20 C 0.085414420 0.805296850 0.083620220 C21 C 0.268172590 0.782441970 0.045512800 C22 C 0.316958430 0.809514400 0.016901590 C23 C 0.186512400 0.860371130 0.024894260 C24 C 0.002322750 0.883625170 0.063179000 C25 C -0.042209990 0.853504980 0.092309840 C26 C -0.122974500 0.932898930 0.070613360 C27 C -0.081189590 0.963455470 0.041999400 C28 C 0.228429570 0.889496990 -0.002960640 C29 C 0.563261600 0.588934100 0.071080260 C30 C 0.746413900 0.548647980 0.042562120 C31 C 0.791540970 0.607266090 -0.002578880 C32 C -0.500308000 0.599649790 0.167792610 C33 C -0.696810940 0.568499100 0.199977490 C34 C -0.717093790 0.643493610 0.238263230 C35 C 0.315278590 0.949094640 0.132677810 C36 C 0.286748800 0.989931560 0.157630150 C37 C -0.047877250 0.930230260 0.209450550 H1 H -0.528465410 0.741282370 0.237721250 H2 H -0.133191080 0.663519540 0.110194630 H3 H -0.308447400 0.835557860 0.228249030 H4 H 0.344556900 0.868156670 0.089628180 H5 H 0.638464950 0.700417570 -0.011834440 H6 H 0.222937800 0.668736620 0.121305370 H7 H 0.453343060 0.793220980 -0.011960220 H8 H -0.178912910 0.870226040 0.121029320 H9 H 0.888354660 0.611562790 -0.031880640 H10 H 0.476982550 0.580952650 0.099510740 H11 H -0.260422560 0.950562480 0.099008830 H12 H 0.362244080 0.875224930 -0.032236190 H13 H 0.134855770 0.958289760 -0.015210680 H14 H 0.980824930 0.534333010 -0.014638150 H15 H 0.072310440 1.004290300 0.214371070 H16 H -0.185243740 0.925770850 0.239688390 H17 H 0.457611710 0.957297620 0.102953630 H18 H -0.933006180 0.573540870 0.257655480 H19 H -0.810453540 0.657889700 0.266606340 H20 H -0.418809410 0.581804400 0.140687050 N1 N 0.850925510 0.562385100 0.005874210 N2 N 0.102981620 0.937237650 0.005367210 N3 N -0.793855400 0.595008600 0.234601070 N4 N 0.094988950 0.975863790 0.196331150 O1 O -0.179929430 1.007046680 0.045208020 O2 O 0.819407870 0.506161790 0.045887760 O3 O -0.785986040 0.524213910 0.201104160 O4 O 0.401664870 1.033097600 0.149970130 #END data_SH1_00209 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.0194 _cell_length_b 9.9825 _cell_length_c 26.7981 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.899319630 0.304458790 0.118637240 C2 C 0.942038970 0.206187050 0.103973690 C3 C 0.991857810 0.267268330 0.111001780 C4 C 1.035452200 0.196828300 0.100132610 C5 C 1.031451840 0.062889300 0.081837190 C6 C 0.981441220 0.000754160 0.074671850 C7 C 0.936695640 0.079210870 0.086679040 C8 C 0.930064160 0.428167600 0.134786100 C9 C 0.984525510 0.403191150 0.129872370 C10 C 1.019059740 0.500689380 0.142320570 C11 C 1.001017680 0.627000970 0.160163810 C12 C 0.946260020 0.652858700 0.165206110 C13 C 0.911466460 0.546857480 0.151591310 C14 C 0.861375240 0.333034010 0.076154230 C15 C 0.809709260 0.298896050 0.091274890 C16 C 0.769729950 0.316588220 0.058900700 C17 C 0.779328070 0.368886610 0.010189240 C18 C 0.831227400 0.403477240 -0.005288040 C19 C 0.872002740 0.382939380 0.030206420 C20 C 0.863801770 0.250409370 0.159636420 C21 C 0.811195250 0.248297420 0.142393320 C22 C 0.773050860 0.203466370 0.173178940 C23 C 0.785493620 0.158852090 0.222341600 C24 C 0.838353840 0.160691490 0.239953730 C25 C 0.877112570 0.208862310 0.206077130 C26 C 0.849987870 0.117244500 0.287633660 C27 C 0.811946690 0.068963860 0.321871710 C28 C 0.748442590 0.112459390 0.255058160 C29 C 0.840101710 0.454067150 -0.052548060 C30 C 0.800023640 0.475185040 -0.088378260 C31 C 0.740328660 0.388860560 -0.024074010 C32 C 0.977997140 -0.129017140 0.056927910 C33 C 1.022085970 -0.208642520 0.044775370 C34 C 1.074284190 -0.012992260 0.070234550 C35 C 0.929194780 0.775534790 0.182527890 C36 C 0.963232160 0.882218720 0.196255560 C37 C 1.034240580 0.729228740 0.173296960 H1 H 1.073326350 0.240419290 0.105084250 H2 H 0.899077990 0.034511990 0.081572610 H3 H 1.060161970 0.484445330 0.138971130 H4 H 0.870493890 0.564335230 0.155105030 H5 H 0.730571470 0.291722510 0.069346360 H6 H 0.910956980 0.408160660 0.019317340 H7 H 0.733238820 0.200872430 0.161124400 H8 H 0.916743610 0.210969400 0.218570480 H9 H 0.700546970 0.365863380 -0.015711220 H10 H 0.878583580 0.480138900 -0.064437060 H11 H 0.889206630 0.118198170 0.301108610 H12 H 0.708128960 0.107608040 0.245063020 H13 H 0.733861250 0.037245100 0.324810570 H14 H 0.721670820 0.452517820 -0.094504320 H15 H 1.040806020 0.921375840 0.199507500 H16 H 1.075607450 0.718695320 0.170718230 H17 H 0.888521950 0.795808560 0.186419500 H18 H 1.100962200 -0.193610070 0.044679820 H19 H 1.113017790 0.025281620 0.074433170 H20 H 0.940963920 -0.176201940 0.051462550 N1 N 0.750469740 0.438221990 -0.069644960 N2 N 0.761246810 0.071082930 0.301097110 N3 N 1.069382680 -0.138761050 0.053082730 N4 N 1.016195740 0.847054800 0.189980020 O1 O 0.817650930 0.028358310 0.364527390 O2 O 0.803254080 0.518872800 -0.130853850 O3 O 1.023725000 -0.323370500 0.028963620 O4 O 0.952659580 0.993851740 0.211877920 #END data_SH1_00210 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.3991 _cell_length_b 21.3372 _cell_length_c 14.4758 _cell_angle_alpha 148.4275 _cell_angle_beta 88.5226 _cell_angle_gamma 103.5597 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.762444310 0.595852540 0.892859810 C2 C 0.868112910 0.620934040 0.858100030 C3 C 0.972830280 0.643590230 0.937993430 C4 C 1.077521170 0.668075570 0.922990030 C5 C 1.082715140 0.671122480 0.828146670 C6 C 0.977679540 0.648404300 0.747378960 C7 C 0.869571980 0.623027910 0.766985380 C8 C 0.818005650 0.606609770 1.001129410 C9 C 0.942146590 0.634810420 1.025564190 C10 C 1.008923580 0.648442780 1.118752680 C11 C 0.955357470 0.634660180 1.191560900 C12 C 0.830462850 0.606279370 1.167505400 C13 C 0.764006970 0.592850750 1.068304800 C14 C 0.704573610 0.692390600 1.000491970 C15 C 0.581339980 0.622578010 0.892286090 C16 C 0.512822440 0.690121870 0.962426030 C17 C 0.563669630 0.829703430 1.142798430 C18 C 0.687635210 0.900629540 1.252509770 C19 C 0.756009690 0.824907750 1.172314150 C20 C 0.659088470 0.463461560 0.711677200 C21 C 0.553488640 0.482396970 0.715431570 C22 C 0.450556800 0.376736790 0.567050880 C23 C 0.448077820 0.247909730 0.408773050 C24 C 0.554012760 0.228095520 0.404005990 C25 C 0.660182440 0.342621500 0.563857590 C26 C 0.550652300 0.102912400 0.250017600 C27 C 0.445846310 -0.012223780 0.089661430 C28 C 0.346383670 0.137509080 0.254791760 C29 C 0.736000900 1.035817130 1.427049230 C30 C 0.669370010 1.112840510 1.509152070 C31 C 0.498464500 0.902999950 1.220615920 C32 C 0.983679100 0.651587420 0.655831180 C33 C 1.090446300 0.676685630 0.634929280 C34 C 1.186283530 0.695447470 0.808848660 C35 C 0.779456410 0.593111230 1.238555870 C36 C 0.844154190 0.606139380 1.337651190 C37 C 1.018710500 0.647459350 1.286991630 H1 H 1.157431380 0.685407900 0.981779030 H2 H 0.790348000 0.605854860 0.707621890 H3 H 1.102338050 0.669625490 1.138977300 H4 H 0.670752790 0.571690690 1.049028870 H5 H 0.420039650 0.640005840 0.883949420 H6 H 0.848611990 0.876131790 1.252106380 H7 H 0.370034150 0.388322920 0.566418980 H8 H 0.740038040 0.329732270 0.562782770 H9 H 0.405574570 0.858293790 1.148756070 H10 H 0.828169200 1.089549190 1.509849720 H11 H 0.629000570 0.087085620 0.245053770 H12 H 0.263500090 0.143138620 0.246420020 H13 H 0.271725370 -0.062825590 -0.004408710 H14 H 0.500177890 1.087119180 1.446521830 H15 H 1.013111850 0.643534780 1.423716180 H16 H 1.112117710 0.668575850 1.311348440 H17 H 0.686575100 0.571991220 1.221420220 H18 H 1.264850970 0.715635290 0.705447730 H19 H 1.268671180 0.713408050 0.864647090 H20 H 0.906022050 0.634804140 0.595213480 N1 N 0.548597370 1.034216710 1.390613160 N2 N 0.346605140 0.017487990 0.107785170 N3 N 1.188607960 0.697744140 0.718925810 N4 N 0.966029110 0.633981110 1.353968270 O1 O 0.432458800 -0.126776680 -0.053152490 O2 O 0.702366850 1.231750070 1.660895930 O3 O 1.106198780 0.681837420 0.557560740 O4 O 0.808800930 0.596650440 1.406100450 #END data_SH1_00211 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.3318 _cell_length_b 13.085 _cell_length_c 42.7317 _cell_angle_alpha 90.0 _cell_angle_beta 35.6703 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449449870 1.280041850 0.157290680 C2 C 0.521945620 1.190632780 0.122708440 C3 C 0.618826620 1.222503410 0.089560120 C4 C 0.694904750 1.154388900 0.055486170 C5 C 0.678067800 1.051839090 0.052866150 C6 C 0.580755530 1.019211700 0.086110350 C7 C 0.503098690 1.093896600 0.121340020 C8 C 0.515278480 1.366362230 0.140348650 C9 C 0.614742970 1.330106430 0.100364310 C10 C 0.685773380 1.394940460 0.079641440 C11 C 0.661109970 1.498419550 0.097715590 C12 C 0.561156850 1.535450120 0.137947550 C13 C 0.489049620 1.464106550 0.158503780 C14 C 0.399172540 1.305722920 0.148445890 C15 C 0.293678150 1.298498580 0.198427750 C16 C 0.234415360 1.318383040 0.199639270 C17 C 0.277312400 1.346270590 0.151334420 C18 C 0.383430790 1.353701690 0.100881080 C19 C 0.442615180 1.331978470 0.101750870 C20 C 0.361400750 1.257421340 0.217662300 C21 C 0.270549090 1.268918170 0.240811100 C22 C 0.182706240 1.252250410 0.294390880 C23 C 0.181314010 1.223476490 0.327238110 C24 C 0.272459130 1.211761530 0.304220440 C25 C 0.363036420 1.230213180 0.247570400 C26 C 0.270285930 1.183854020 0.336389750 C27 C 0.180882240 1.165163360 0.392832200 C28 C 0.094557360 1.205636990 0.381675600 C29 C 0.424222070 1.380779300 0.054329450 C30 C 0.366526720 1.402666760 0.052674020 C31 C 0.220867380 1.367241320 0.150233970 C32 C 0.565247340 0.919717820 0.083258210 C33 C 0.641602610 0.844330650 0.048448490 C34 C 0.752350160 0.979743220 0.019109580 C35 C 0.538051880 1.635809660 0.155177740 C36 C 0.608802240 1.707916680 0.135189220 C37 C 0.730035430 1.567325420 0.078123980 H1 H 0.768357690 1.176413230 0.030168810 H2 H 0.430042940 1.070934920 0.146431990 H3 H 0.761022270 1.369597480 0.049572450 H4 H 0.414128970 1.490365030 0.188529160 H5 H 0.154973460 1.313488470 0.236659460 H6 H 0.521893810 1.337125510 0.064501420 H7 H 0.113445780 1.260376040 0.312755280 H8 H 0.431733790 1.221853410 0.229707800 H9 H 0.141304340 1.363578920 0.185930590 H10 H 0.503116750 1.386535820 0.016567950 H11 H 0.337702130 1.174924410 0.319659120 H12 H 0.023300580 1.212578050 0.402151810 H13 H 0.031543430 1.165714770 0.451448660 H14 H 0.221291950 1.408524090 0.103772010 H15 H 0.755730840 1.714183190 0.081280820 H16 H 0.806179650 1.546324370 0.048094080 H17 H 0.463883880 1.664142120 0.185104570 H18 H 0.789257110 0.831498930 -0.007376780 H19 H 0.827026830 0.997380690 -0.007039500 H20 H 0.493103860 0.894648140 0.107829200 N1 N 0.263199310 1.393302420 0.104208030 N2 N 0.095432260 1.178642000 0.411609250 N3 N 0.734413320 0.883803640 0.017465850 N4 N 0.704769030 1.664230790 0.095857310 O1 O 0.170031330 1.140329710 0.424992470 O2 O 0.394199430 1.427116080 0.014247700 O3 O 0.636596200 0.754917190 0.042578230 O4 O 0.596990930 1.797702950 0.147318340 #END data_SH1_00212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.8191 _cell_length_b 9.0848 _cell_length_c 30.3894 _cell_angle_alpha 90.0 _cell_angle_beta 55.0483 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359931650 0.165841400 0.438452930 C2 C 0.297449130 0.282671590 0.426713930 C3 C 0.281032810 0.229603690 0.386591100 C4 C 0.226866870 0.316675320 0.370118780 C5 C 0.186740280 0.460000180 0.392748810 C6 C 0.202952950 0.514150130 0.433150640 C7 C 0.260518350 0.418134080 0.449134960 C8 C 0.377440790 0.040408040 0.400749790 C9 C 0.330007150 0.081254030 0.370694920 C10 C 0.336348300 -0.014970580 0.334583910 C11 C 0.389982490 -0.155704880 0.326783590 C12 C 0.437914590 -0.197575290 0.356889510 C13 C 0.429038710 -0.092242630 0.394437290 C14 C 0.475753540 0.220470740 0.428694440 C15 C 0.471455690 0.207141170 0.477163380 C16 C 0.565978350 0.249821310 0.477369070 C17 C 0.668693560 0.307474720 0.429513780 C18 C 0.673656380 0.321203200 0.380579590 C19 C 0.571746780 0.274709260 0.382468660 C20 C 0.289058920 0.119842270 0.497662200 C21 C 0.357134430 0.145527880 0.519395380 C22 C 0.310404230 0.112085540 0.571783150 C23 C 0.194215540 0.051797810 0.604795760 C24 C 0.125178920 0.025641880 0.583198920 C25 C 0.178434480 0.062726690 0.527766330 C26 C 0.012729660 -0.032771840 0.615519560 C27 C -0.041741500 -0.070348970 0.670765450 C28 C 0.142561820 0.015956250 0.658070130 C29 C 0.773565040 0.377171110 0.334449970 C30 C 0.875818090 0.424013250 0.331798260 C31 C 0.766871870 0.352309520 0.427436980 C32 C 0.163772600 0.653137830 0.454804710 C33 C 0.106311470 0.750250700 0.439402290 C34 C 0.131388770 0.552754350 0.377564120 C35 C 0.489666340 -0.334151150 0.349032440 C36 C 0.499311250 -0.440409910 0.311850510 C37 C 0.398792770 -0.257360760 0.290774930 H1 H 0.213473330 0.279398320 0.340043660 H2 H 0.273363030 0.456661790 0.479220220 H3 H 0.301385400 0.013045970 0.311509960 H4 H 0.464306970 -0.121552110 0.417244100 H5 H 0.564969260 0.240944360 0.513247590 H6 H 0.573848850 0.284149060 0.346358960 H7 H 0.359714400 0.130327960 0.589072510 H8 H 0.128263100 0.043958520 0.510968860 H9 H 0.770847280 0.345984790 0.461979960 H10 H 0.778167550 0.387838640 0.297814660 H11 H -0.039398060 -0.052666000 0.599842030 H12 H 0.187577590 0.031779200 0.677451450 H13 H -0.004056560 -0.066507860 0.727178760 H14 H 0.933822160 0.438716320 0.380706390 H15 H 0.455781920 -0.462734580 0.257788880 H16 H 0.365483890 -0.235417410 0.266673590 H17 H 0.525612660 -0.366401020 0.371233750 H18 H 0.054086000 0.754252890 0.388162550 H19 H 0.115663810 0.521425550 0.347755770 H20 H 0.175398260 0.694497010 0.484900160 N1 N 0.862310750 0.406130880 0.381863120 N2 N 0.033091460 -0.040592490 0.688194590 N3 N 0.094544570 0.687050790 0.399522510 N4 N 0.449693800 -0.388962330 0.284256200 O1 O -0.139680060 -0.122160490 0.702929580 O2 O 0.968281630 0.474788770 0.293623320 O3 O 0.068278920 0.874319120 0.455639920 O4 O 0.542826460 -0.563413240 0.301620310 #END data_SH1_00213 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 46.9259 _cell_length_b 8.6323 _cell_length_c 24.365 _cell_angle_alpha 90.0 _cell_angle_beta 128.9921 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373868620 0.449855020 0.754092830 C2 C 0.413464680 0.395293610 0.810767830 C3 C 0.434572600 0.416743670 0.786745450 C4 C 0.470721020 0.375504720 0.829272440 C5 C 0.487437730 0.311265290 0.897387840 C6 C 0.466365460 0.289343120 0.921922830 C7 C 0.428384200 0.334669420 0.875115270 C8 C 0.374621440 0.504741840 0.695147670 C9 C 0.410788350 0.483771960 0.715949340 C10 C 0.417549950 0.525355400 0.671004890 C11 C 0.388725810 0.589477230 0.603567600 C12 C 0.352255760 0.610920560 0.582270360 C13 C 0.346552000 0.565243450 0.631537890 C14 C 0.345356830 0.322839580 0.730295860 C15 C 0.319965290 0.371760390 0.741612350 C16 C 0.292206680 0.275597710 0.723968840 C17 C 0.288474030 0.126934960 0.694361490 C18 C 0.313925730 0.076917090 0.682815990 C19 C 0.342694960 0.182521310 0.702302010 C20 C 0.362038080 0.576547520 0.780179750 C21 C 0.330180540 0.527112380 0.772160410 C22 C 0.315043660 0.622895920 0.792263630 C23 C 0.330874370 0.771676590 0.821162870 C24 C 0.362937660 0.822219590 0.829390360 C25 C 0.377837730 0.717003510 0.807398120 C26 C 0.378057330 0.966536700 0.857446810 C27 C 0.363616820 1.072810270 0.879630480 C28 C 0.316693680 0.873267400 0.842391320 C29 C 0.310063950 -0.067290430 0.654104300 C30 C 0.281615020 -0.173955980 0.634393220 C31 C 0.260897610 0.024974190 0.675527490 C32 C 0.482820290 0.227013490 0.987981610 C33 C 0.520575060 0.181219780 1.035292080 C34 C 0.523906160 0.267494020 0.942593710 C35 C 0.324535330 0.673136500 0.516841540 C36 C 0.329688920 0.719262790 0.467112770 C37 C 0.394027510 0.633563750 0.556004740 H1 H 0.487174010 0.390432110 0.812469140 H2 H 0.412242980 0.319177210 0.892524800 H3 H 0.444473470 0.510794600 0.685367470 H4 H 0.319529980 0.580375470 0.616561380 H5 H 0.272776410 0.309590240 0.731941910 H6 H 0.361934190 0.147191300 0.694079080 H7 H 0.291117300 0.588508990 0.786790610 H8 H 0.401743340 0.752736120 0.813132010 H9 H 0.240742240 0.052669620 0.682273230 H10 H 0.328858130 -0.105632570 0.645290770 H11 H 0.401921630 1.005276420 0.863796860 H12 H 0.292874520 0.845170330 0.838180050 H13 H 0.321584650 1.086191780 0.884833400 H14 H 0.237757400 -0.188118340 0.634137180 H15 H 0.370540270 0.725544850 0.458407560 H16 H 0.420294400 0.621705590 0.567476450 H17 H 0.297293850 0.689580090 0.500474960 H18 H 0.565648490 0.175610650 1.039152620 H19 H 0.541632390 0.279708390 0.928643930 H20 H 0.467383610 0.210217270 1.006751900 N1 N 0.258038030 -0.114169770 0.647774280 N2 N 0.332149830 1.012527990 0.869414810 N3 N 0.538917480 0.207348540 1.006385810 N4 N 0.366412720 0.693592760 0.492920030 O1 O 0.374579160 1.202187590 0.904939540 O2 O 0.275561600 -0.303296130 0.608813990 O3 O 0.537926490 0.125361170 1.094380620 O4 O 0.307430800 0.775054580 0.408300520 #END data_SH1_00214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.2115 _cell_length_b 14.612 _cell_length_c 25.3194 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264388740 0.653823230 0.604468850 C2 C 0.275387570 0.703783100 0.657083940 C3 C 0.340949500 0.677102690 0.680419760 C4 C 0.361128640 0.713652540 0.727656180 C5 C 0.317124030 0.778174470 0.753715700 C6 C 0.251065830 0.805355380 0.730465720 C7 C 0.232206420 0.764868370 0.680645740 C8 C 0.330666270 0.595769220 0.600255080 C9 C 0.374800760 0.610966870 0.645620000 C10 C 0.436805390 0.565804840 0.649857950 C11 C 0.457619100 0.503702950 0.609279750 C12 C 0.413467780 0.488061770 0.563507050 C13 C 0.348660060 0.537315050 0.560923150 C14 C 0.197349700 0.596891910 0.602972990 C15 C 0.153498280 0.626316440 0.559835510 C16 C 0.090913280 0.584496090 0.551283800 C17 C 0.069222290 0.511750590 0.585153100 C18 C 0.113086180 0.481764670 0.628646610 C19 C 0.178523790 0.528055230 0.635975950 C20 C 0.254147430 0.718872440 0.557568050 C21 C 0.188276230 0.701011660 0.532033580 C22 C 0.168659350 0.751484930 0.489130850 C23 C 0.213549390 0.821775250 0.469772850 C24 C 0.279924720 0.840139080 0.495269000 C25 C 0.298174290 0.785037430 0.540322100 C26 C 0.323007050 0.908381760 0.476206680 C27 C 0.305735740 0.963919450 0.431432250 C28 C 0.196317960 0.874943380 0.426518840 C29 C 0.091588650 0.411241760 0.661212040 C30 C 0.026654940 0.364368640 0.654540580 C31 C 0.006433050 0.467005570 0.578318360 C32 C 0.208834810 0.867889150 0.756035340 C33 C 0.226718530 0.908901210 0.805628260 C34 C 0.334941590 0.817305670 0.801575420 C35 C 0.434120040 0.427777490 0.524429340 C36 C 0.498414530 0.378149470 0.526311690 C37 C 0.519799910 0.456178770 0.611532140 H1 H 0.410116690 0.694744250 0.746013130 H2 H 0.183132630 0.784330790 0.662713760 H3 H 0.470896970 0.576015620 0.683530330 H4 H 0.315060340 0.526513780 0.527080000 H5 H 0.057016660 0.605315060 0.519161590 H6 H 0.211917500 0.506623010 0.668212680 H7 H 0.119455500 0.739426000 0.469246230 H8 H 0.347478840 0.797753490 0.559835950 H9 H -0.029462640 0.484851830 0.546950290 H10 H 0.123845890 0.388396480 0.693692650 H11 H 0.372517760 0.922605970 0.494893690 H12 H 0.147929530 0.865980130 0.405139480 H13 H 0.226505140 0.979239660 0.377460750 H14 H -0.058732050 0.366395290 0.605486840 H15 H 0.583700860 0.363652360 0.574763110 H16 H 0.555851240 0.463638150 0.644167150 H17 H 0.401645480 0.415643320 0.490199570 H18 H 0.305999120 0.906144060 0.860255680 H19 H 0.383148930 0.801018010 0.821713340 H20 H 0.159567550 0.888585620 0.739071280 N1 N -0.012651000 0.398782230 0.610781620 N2 N 0.239548920 0.940618020 0.409165290 N3 N 0.292532530 0.877823040 0.825207570 N4 N 0.538068220 0.398183910 0.572784910 O1 O 0.339389760 1.025636460 0.411227490 O2 O 0.002396680 0.301673620 0.680633670 O3 O 0.193825900 0.964456890 0.831668470 O4 O 0.521902370 0.323571530 0.494391870 #END data_SH1_00215 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.8356 _cell_length_b 8.4574 _cell_length_c 23.4484 _cell_angle_alpha 90.0 _cell_angle_beta 118.4755 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218466780 0.125817380 0.539394700 C2 C 0.283433070 0.251204850 0.552937740 C3 C 0.336906600 0.199465370 0.528441670 C4 C 0.399421500 0.293790430 0.535423070 C5 C 0.411508430 0.443340580 0.566993570 C6 C 0.357930590 0.496202450 0.591768850 C7 C 0.292978110 0.392450820 0.583184290 C8 C 0.240555530 -0.003035070 0.504553820 C9 C 0.310648240 0.043790630 0.498810730 C10 C 0.340716860 -0.054226560 0.469179600 C11 C 0.302516440 -0.202744640 0.444007410 C12 C 0.231948330 -0.250665170 0.449611470 C13 C 0.202645960 -0.143157340 0.481254650 C14 C 0.217726080 0.066577510 0.600927350 C15 C 0.139363230 0.092762040 0.596328710 C16 C 0.125450520 0.048501270 0.646157820 C17 C 0.188670990 -0.023583600 0.702612700 C18 C 0.267693580 -0.050320070 0.707580800 C19 C 0.279258510 -0.001535290 0.653761640 C20 C 0.132152250 0.188566590 0.499159590 C21 C 0.086964120 0.167465540 0.534013790 C22 C 0.008307860 0.215511510 0.506849740 C23 C -0.028799020 0.286497280 0.443995080 C24 C 0.016304010 0.308114680 0.408626330 C25 C 0.098978650 0.255471690 0.439370240 C26 C -0.020206970 0.377015450 0.347783450 C27 C -0.102399300 0.430145420 0.316411870 C28 C -0.108183750 0.337321040 0.414203540 C29 C 0.328502270 -0.120235450 0.762469160 C30 C 0.318134290 -0.169551810 0.816510550 C31 C 0.177943650 -0.070722590 0.754468170 C32 C 0.370178360 0.641245470 0.622273690 C33 C 0.434474960 0.746087920 0.631268060 C34 C 0.473784460 0.543533830 0.575392100 C35 C 0.195404860 -0.394750310 0.425061600 C36 C 0.223692960 -0.503287270 0.393423030 C37 C 0.330373910 -0.306541100 0.413568250 H1 H 0.440435670 0.257662090 0.517453510 H2 H 0.252415120 0.429916830 0.601348380 H3 H 0.393284410 -0.021822940 0.464246310 H4 H 0.150082920 -0.176907130 0.485879800 H5 H 0.067133470 0.066870260 0.643901760 H6 H 0.337799030 -0.020522170 0.656609800 H7 H -0.026944690 0.200998900 0.532021950 H8 H 0.133547950 0.270618830 0.413713520 H9 H 0.121083050 -0.055369490 0.754899790 H10 H 0.387533310 -0.140676630 0.766652600 H11 H 0.012823960 0.393654570 0.321048250 H12 H -0.146224860 0.325876500 0.437015040 H13 H -0.199722810 0.440629120 0.333586210 H14 H 0.230099430 -0.172408760 0.844731880 H15 H 0.314063770 -0.520804130 0.368120390 H16 H 0.382548810 -0.280483400 0.407277650 H17 H 0.142853270 -0.431547290 0.428979790 H18 H 0.529505600 0.756202340 0.611222030 H19 H 0.516528700 0.513691930 0.558460090 H20 H 0.330650620 0.681712670 0.640886800 N1 N 0.238489930 -0.138259740 0.806974460 N2 N -0.141543350 0.403730360 0.355037820 N3 N 0.483730660 0.683567620 0.605282600 N4 N 0.293241280 -0.445496930 0.390336090 O1 O -0.140738100 0.492161930 0.263229510 O2 O 0.367061090 -0.231976550 0.867104030 O3 O 0.451055630 0.875924820 0.657246550 O4 O 0.196535100 -0.632703440 0.370045650 #END data_SH1_00216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0581 _cell_length_b 15.3225 _cell_length_c 21.4879 _cell_angle_alpha 90.0 _cell_angle_beta 122.3066 _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 0.156548640 0.754525990 0.370672540 C2 C 0.244810150 0.695188670 0.436535770 C3 C 0.175521400 0.666035650 0.470609900 C4 C 0.236341940 0.612290170 0.530567040 C5 C 0.368409980 0.585229400 0.559228400 C6 C 0.438764290 0.614305570 0.525219860 C7 C 0.370293440 0.670867680 0.462176030 C8 C 0.029474360 0.756142520 0.370779540 C9 C 0.043661280 0.703354840 0.430342370 C10 C -0.058439940 0.695717340 0.440544460 C11 C -0.178855140 0.740105850 0.392095640 C12 C -0.193849050 0.793351210 0.332027960 C13 C -0.083353790 0.799281180 0.323645800 C14 C 0.215018720 0.845471400 0.377272070 C15 C 0.227488860 0.862344410 0.315123010 C16 C 0.277707030 0.940003460 0.310001660 C17 C 0.317627340 1.004157940 0.366297230 C18 C 0.305358800 0.987635090 0.429007120 C19 C 0.251873880 0.904795030 0.431818370 C20 C 0.136916220 0.721284230 0.298106300 C21 C 0.179668500 0.786299070 0.266648300 C22 C 0.170806340 0.769998530 0.201633110 C23 C 0.119192690 0.688540190 0.165119130 C24 C 0.075968550 0.622794050 0.196449810 C25 C 0.087346710 0.643168780 0.265040250 C26 C 0.026147030 0.544112860 0.160641170 C27 C 0.014078750 0.522661650 0.092357890 C28 C 0.108018350 0.668571390 0.099227660 C29 C 0.344305050 1.050212880 0.483222510 C30 C 0.397752210 1.133013500 0.481379580 C31 C 0.369060710 1.083857160 0.363913740 C32 C 0.566651300 0.587720010 0.553419930 C33 C 0.636396510 0.531462380 0.616105980 C34 C 0.434720250 0.530910020 0.619768140 C35 C -0.310892650 0.836061490 0.285418030 C36 C -0.421911670 0.830942670 0.292893080 C37 C -0.285344100 0.734680720 0.399859710 H1 H 0.186456180 0.589479060 0.557164210 H2 H 0.421209440 0.693199720 0.436095590 H3 H -0.050289190 0.656471040 0.484861800 H4 H -0.092735660 0.838698370 0.279157460 H5 H 0.288097700 0.954276110 0.263887680 H6 H 0.242005510 0.891321750 0.478178490 H7 H 0.202245120 0.817742820 0.176856120 H8 H 0.055582320 0.594925170 0.289221530 H9 H 0.381676840 1.101658670 0.319257320 H10 H 0.335580620 1.038570990 0.530121780 H11 H -0.006295730 0.494734660 0.183489010 H12 H 0.137826700 0.713671600 0.071983810 H13 H 0.051295280 0.577331360 0.017848560 H14 H 0.443390560 1.201201640 0.415455070 H15 H -0.474941200 0.772801440 0.359568570 H16 H -0.282830710 0.696514150 0.443054690 H17 H -0.323075480 0.875854560 0.240541750 H18 H 0.606767310 0.466694600 0.689927450 H19 H 0.389883170 0.506143050 0.648502080 H20 H 0.619896350 0.608981750 0.528519880 N1 N 0.405808350 1.143000540 0.417645140 N2 N 0.059111250 0.591410530 0.066092810 N3 N 0.558954790 0.506494150 0.645560350 N4 N -0.397449340 0.777131810 0.353466720 O1 O -0.028085540 0.455823050 0.056007040 O2 O 0.435205630 1.192828390 0.525755410 O3 O 0.748568280 0.503905270 0.645634070 O4 O -0.529347720 0.865527810 0.255352240 #END data_SH1_00217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.205 _cell_length_b 9.6867 _cell_length_c 14.8774 _cell_angle_alpha 90.0 _cell_angle_beta 118.2202 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375442790 0.743445220 0.298985750 C2 C 0.356725340 0.826169240 0.200517090 C3 C 0.364929100 0.782190900 0.123292150 C4 C 0.350931100 0.842760510 0.029196790 C5 C 0.328217680 0.949471210 0.007779510 C6 C 0.319841760 0.994267820 0.085125580 C7 C 0.335260270 0.927163420 0.183021540 C8 C 0.395209340 0.647545350 0.269741460 C9 C 0.388492560 0.672807290 0.165678010 C10 C 0.403607690 0.598224000 0.123952800 C11 C 0.426009180 0.495480610 0.183693440 C12 C 0.432890070 0.469486590 0.288482830 C13 C 0.416334730 0.550856860 0.328860100 C14 C 0.395351460 0.834386270 0.391861900 C15 C 0.386671250 0.811087860 0.471229420 C16 C 0.401568920 0.881936010 0.561087450 C17 C 0.425696260 0.978817860 0.575971020 C18 C 0.434559150 1.002798310 0.496433770 C19 C 0.418147450 0.925554600 0.403184650 C20 C 0.354476720 0.665693350 0.333809100 C21 C 0.361641420 0.707795020 0.435680400 C22 C 0.345612140 0.651021370 0.481616050 C23 C 0.321808960 0.550148640 0.428427480 C24 C 0.314470230 0.507265910 0.325881300 C25 C 0.332034670 0.570177600 0.280886050 C26 C 0.291370400 0.409504420 0.275039570 C27 C 0.273643740 0.345769500 0.318560570 C28 C 0.304852920 0.489343470 0.471222570 C29 C 0.457959140 1.096849360 0.511631980 C30 C 0.474549950 1.174678720 0.603891590 C31 C 0.441550780 1.053324730 0.665366010 C32 C 0.297817390 1.097715020 0.063594330 C33 C 0.282229370 1.165696640 -0.033360360 C34 C 0.313325680 1.014333950 -0.086096820 C35 C 0.454624960 0.369733470 0.345672930 C36 C 0.471331410 0.287747620 0.306813030 C37 C 0.441991800 0.416989610 0.145357760 H1 H 0.356681710 0.811602650 -0.030121310 H2 H 0.329307540 0.959221120 0.241635920 H3 H 0.398983640 0.615203440 0.045973070 H4 H 0.421164310 0.532907830 0.406869560 H5 H 0.395486050 0.866326950 0.621894170 H6 H 0.424440040 0.942092270 0.343012980 H7 H 0.350546410 0.680877360 0.558069110 H8 H 0.326884730 0.539453320 0.204467080 H9 H 0.436476900 1.041996420 0.728595430 H10 H 0.464735460 1.115458270 0.452926680 H11 H 0.285724910 0.376867030 0.198693170 H12 H 0.308762470 0.515122010 0.547208700 H13 H 0.270279570 0.350738100 0.451349780 H14 H 0.475641070 1.197928070 0.743012810 H15 H 0.474542770 0.264017150 0.174589480 H16 H 0.438333840 0.429445210 0.068123160 H17 H 0.459918450 0.349573200 0.423736820 H18 H 0.281257930 1.161376000 -0.173109350 H19 H 0.318128560 0.987508850 -0.148111240 H20 H 0.291413890 1.131820830 0.120617800 N1 N 0.464152590 1.143795290 0.677287870 N2 N 0.282586030 0.394729130 0.419420660 N3 N 0.292050240 1.114433000 -0.104130540 N4 N 0.462941440 0.321016840 0.203284950 O1 O 0.252861530 0.258967380 0.281188900 O2 O 0.495457500 1.259885030 0.625728010 O3 O 0.262546820 1.257600300 -0.060886760 O4 O 0.490888490 0.197468660 0.349872780 #END data_SH1_00218 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7625 _cell_length_b 13.2278 _cell_length_c 38.7882 _cell_angle_alpha 90.0 _cell_angle_beta 139.0559 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343387260 0.920575830 0.207821860 C2 C 0.416736050 0.929134480 0.261262870 C3 C 0.350083700 0.848611460 0.267396450 C4 C 0.399073960 0.841977210 0.312386500 C5 C 0.516188050 0.914929550 0.353161560 C6 C 0.583810210 0.996180890 0.347266500 C7 C 0.528202660 0.999810470 0.299119990 C8 C 0.227740120 0.826575120 0.184097270 C9 C 0.234364330 0.785806910 0.220146970 C10 C 0.140382200 0.701572870 0.206758190 C11 C 0.035942530 0.654265410 0.157064480 C12 C 0.028635650 0.694872230 0.120580170 C13 C 0.130044760 0.783750880 0.136554150 C14 C 0.244875420 1.015337790 0.173602380 C15 C 0.321356780 1.055833670 0.160044140 C16 C 0.253333650 1.140652170 0.129602790 C17 C 0.106624330 1.188824020 0.111337830 C18 C 0.028954360 1.148492070 0.124823460 C19 C 0.105494610 1.058985460 0.156996860 C20 C 0.484240980 0.911263280 0.212338410 C21 C 0.467932720 0.992107470 0.183765140 C22 C 0.581019230 0.998191380 0.182633780 C23 C 0.714989800 0.924360430 0.209797390 C24 C 0.732198020 0.842778440 0.238636730 C25 C 0.609777370 0.839739330 0.238604730 C26 C 0.862424470 0.771673630 0.264816260 C27 C 0.985445600 0.773460590 0.265299260 C28 C 0.832989120 0.926865600 0.209982360 C29 C -0.113117300 1.195723850 0.106926210 C30 C -0.191055900 1.284847510 0.074880370 C31 C 0.032492050 1.274809340 0.080418020 C32 C 0.697150360 1.066447160 0.386994570 C33 C 0.753946470 1.064070560 0.435176160 C34 C 0.570090020 0.911859450 0.399498530 C35 C -0.072916030 0.648468810 0.072553050 C36 C -0.174710780 0.559985430 0.055970920 C37 C -0.061775780 0.568886890 0.141487330 H1 H 0.350866080 0.782227270 0.317959400 H2 H 0.577307300 1.059871920 0.294034100 H3 H 0.143126100 0.669460920 0.233131780 H4 H 0.126193460 0.815102130 0.109852600 H5 H 0.308380150 1.172578010 0.118870010 H6 H 0.049312640 1.027834350 0.167452650 H7 H 0.571548620 1.058166180 0.161460150 H8 H 0.620608530 0.779432440 0.259899150 H9 H 0.081908490 1.309968340 0.068491880 H10 H -0.171911020 1.166316850 0.116734940 H11 H 0.876372270 0.710651120 0.286398710 H12 H 0.829794250 0.984916350 0.189546850 H13 H 1.043621360 0.858844940 0.235812120 H14 H -0.158959280 1.381512360 0.041158270 H15 H -0.230037550 0.463436610 0.083416320 H16 H -0.064063070 0.533582130 0.166170140 H17 H -0.079268400 0.678081340 0.045111930 H18 H 0.719161500 0.978665060 0.471008490 H19 H 0.526252430 0.854001250 0.407214900 H20 H 0.748244560 1.127216080 0.383004700 N1 N -0.105505400 1.318550000 0.063786920 N2 N 0.957738080 0.856419960 0.235881950 N3 N 0.680369450 0.981495030 0.437195870 N4 N -0.158854730 0.525945600 0.094506720 O1 O 1.104946580 0.715207810 0.286864780 O2 O -0.315689510 1.332713200 0.056932740 O3 O 0.852862020 1.121574290 0.472712600 O4 O -0.268496320 0.512885690 0.014820350 #END data_SH1_00219 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.4584 _cell_length_b 16.3965 _cell_length_c 25.3838 _cell_angle_alpha 90.0 _cell_angle_beta 93.7344 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.237145620 0.199968940 0.453534670 C2 C 0.295380580 0.121135540 0.428670620 C3 C 0.281471280 0.053437130 0.464509680 C4 C 0.327012540 -0.022893430 0.450150630 C5 C 0.388255160 -0.035256940 0.399654330 C6 C 0.402592220 0.032588850 0.363374970 C7 C 0.352963760 0.111783720 0.380384840 C8 C 0.188506980 0.170056510 0.507394890 C9 C 0.216019240 0.083391790 0.512713770 C10 C 0.180685390 0.044072450 0.557912480 C11 C 0.116584000 0.089066080 0.599710990 C12 C 0.088576550 0.176305210 0.594638290 C13 C 0.127813470 0.214848460 0.546232850 C14 C 0.363012150 0.267398930 0.457628220 C15 C 0.305570620 0.339500930 0.429813880 C16 C 0.399341420 0.407198410 0.428453220 C17 C 0.553963330 0.406205220 0.454625900 C18 C 0.612568170 0.333856980 0.482701520 C19 C 0.509167010 0.264140430 0.482950750 C20 C 0.101679440 0.241276330 0.420431180 C21 C 0.145549640 0.323504300 0.407035140 C22 C 0.041605120 0.371437810 0.377527580 C23 C -0.110156890 0.339812160 0.360073880 C24 C -0.155135300 0.257110950 0.373405030 C25 C -0.041378810 0.209109540 0.404582820 C26 C -0.302403730 0.227075390 0.356295290 C27 C -0.417154160 0.273919220 0.325237770 C28 C -0.219943830 0.385607040 0.330113300 C29 C 0.762497610 0.333540650 0.507921380 C30 C 0.867087270 0.402317750 0.508103050 C31 C 0.653847420 0.472972750 0.454537420 C32 C 0.462074240 0.019950930 0.314565650 C33 C 0.512064160 -0.058401330 0.296949410 C34 C 0.436130300 -0.111172930 0.383084240 C35 C 0.026439000 0.219304140 0.635355530 C36 C -0.013331630 0.182010710 0.683811200 C37 C 0.078666100 0.052403030 0.646305110 H1 H 0.317765190 -0.074752710 0.476346840 H2 H 0.362788070 0.163097740 0.353847890 H3 H 0.200232000 -0.020974420 0.562888230 H4 H 0.107735310 0.279867630 0.541747120 H5 H 0.358987410 0.462118600 0.407833610 H6 H 0.550872430 0.209639190 0.503685640 H7 H 0.071685730 0.433398330 0.366934490 H8 H -0.072871210 0.147300330 0.414909130 H9 H 0.619904030 0.529376520 0.434623630 H10 H 0.807246390 0.280009650 0.528931580 H11 H -0.337053850 0.165606000 0.365998430 H12 H -0.196418460 0.447749100 0.318370720 H13 H -0.441516650 0.388261260 0.292289970 H14 H 0.871098320 0.519514570 0.479223520 H15 H -0.008908600 0.068878080 0.718968100 H16 H 0.095650390 -0.012259730 0.653459460 H17 H 0.005139510 0.284250770 0.631981490 H18 H 0.528098600 -0.176852280 0.323550780 H19 H 0.429607930 -0.165079110 0.407547550 H20 H 0.473231790 0.070029140 0.287267410 N1 N 0.798725740 0.470331580 0.479495430 N2 N -0.361839050 0.354288840 0.314226700 N3 N 0.493314710 -0.121032010 0.335362800 N4 N 0.018499520 0.096229670 0.684970960 O1 O -0.549816530 0.253983940 0.308025960 O2 O 1.000918880 0.409025720 0.528837080 O3 O 0.566007550 -0.076731720 0.255048110 O4 O -0.068414190 0.213565850 0.722186480 #END data_SH1_00220 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7753 _cell_length_b 14.1699 _cell_length_c 23.4443 _cell_angle_alpha 90.0 _cell_angle_beta 52.5409 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.568808060 0.366270430 0.663226990 C2 C 0.696474250 0.301021090 0.612668830 C3 C 0.788995690 0.297205550 0.633721140 C4 C 0.909709660 0.242902060 0.595714650 C5 C 0.943692460 0.190132660 0.535246180 C6 C 0.851073640 0.193623800 0.513742650 C7 C 0.725187450 0.251888640 0.555563280 C8 C 0.598313930 0.399303820 0.715390730 C9 C 0.728884250 0.357382250 0.696623990 C10 C 0.775322880 0.377428030 0.736339030 C11 C 0.694192430 0.439872890 0.796319250 C12 C 0.562673480 0.482329740 0.815526940 C13 C 0.518389310 0.458942350 0.771967490 C14 C 0.556737650 0.447729500 0.624107660 C15 C 0.419427320 0.445222160 0.637791880 C16 C 0.386190500 0.511786300 0.607936100 C17 C 0.487739790 0.583607880 0.563277470 C18 C 0.626147080 0.586580140 0.549269760 C19 C 0.655945800 0.514834020 0.581987190 C20 C 0.423710470 0.317004410 0.700731620 C21 C 0.337971910 0.365172610 0.684709270 C22 C 0.204090220 0.332828410 0.712821130 C23 C 0.149682200 0.251364500 0.757983360 C24 C 0.235360380 0.202521530 0.774346280 C25 C 0.375695830 0.239431560 0.743406200 C26 C 0.181653040 0.123680340 0.818139390 C27 C 0.042278880 0.085910320 0.849410330 C28 C 0.014979950 0.215557540 0.787862080 C29 C 0.723718380 0.656445550 0.505943340 C30 C 0.695991940 0.728423300 0.472916810 C31 C 0.459759000 0.652726900 0.531700760 C32 C 0.884981260 0.142251540 0.455089840 C33 C 1.009769230 0.083890260 0.412822790 C34 C 1.064449220 0.134040200 0.494856550 C35 C 0.484899770 0.542706830 0.873724260 C36 C 0.527265840 0.566816000 0.917695470 C37 C 0.736163330 0.462626760 0.838365870 H1 H 0.980961720 0.238831390 0.610422850 H2 H 0.654860410 0.255350100 0.540320960 H3 H 0.873027040 0.346860590 0.723363760 H4 H 0.420583980 0.489943670 0.785485030 H5 H 0.283802060 0.511458820 0.617374470 H6 H 0.758626100 0.515926540 0.572137350 H7 H 0.137556140 0.367735290 0.701608500 H8 H 0.441108140 0.203926600 0.755026290 H9 H 0.359465890 0.655897320 0.539229370 H10 H 0.827026850 0.659297100 0.495181030 H11 H 0.244544980 0.086806560 0.830653110 H12 H -0.056054620 0.247460800 0.778533920 H13 H -0.132251540 0.113043200 0.851802840 H14 H 0.535891120 0.769797130 0.467012610 H15 H 0.689295290 0.537862090 0.924984880 H16 H 0.832642100 0.434261290 0.827947810 H17 H 0.386868410 0.574682210 0.888477020 H18 H 1.182466750 0.044253310 0.408949790 H19 H 1.139340070 0.127282000 0.507027270 H20 H 0.816769710 0.144352280 0.438634110 N1 N 0.557284990 0.719450020 0.489927800 N2 N -0.033466150 0.138790200 0.830153060 N3 N 1.093788350 0.085158780 0.438227680 N4 N 0.657739920 0.521577030 0.894488110 O1 O -0.015989220 0.017284890 0.888569490 O2 O 0.773377200 0.793124910 0.433948950 O3 O 1.050281600 0.035748620 0.360336890 O4 O 0.467655990 0.618883120 0.969975060 #END data_SH1_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 18.4624 _cell_length_b 12.1861 _cell_length_c 33.417 _cell_angle_alpha 90.0 _cell_angle_beta 123.9204 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.026670580 0.044240060 0.639374730 C2 C 0.061006400 0.115318980 0.684410860 C3 C 0.113133220 0.049912200 0.727489020 C4 C 0.150219570 0.097255900 0.771843840 C5 C 0.137144970 0.211430520 0.775320510 C6 C 0.084764270 0.277779530 0.732120410 C7 C 0.047129590 0.223987210 0.686263100 C8 C 0.064753970 -0.068729470 0.661336500 C9 C 0.115432940 -0.062785130 0.713360010 C10 C 0.155362650 -0.154683980 0.740257030 C11 C 0.146698690 -0.256291590 0.716678180 C12 C 0.095794530 -0.262897310 0.664331580 C13 C 0.055022380 -0.163747190 0.637650590 C14 C -0.073184910 0.044265530 0.605328520 C15 C -0.099905820 0.082168730 0.557997370 C16 C -0.186568800 0.088636190 0.521960800 C17 C -0.250329920 0.057769230 0.531365550 C18 C -0.223921170 0.019537300 0.578913850 C19 C -0.131824260 0.014237980 0.615635650 C20 C 0.054115110 0.086134180 0.606426170 C21 C -0.021955750 0.107810280 0.558669880 C22 C -0.012307280 0.145964210 0.523463460 C23 C 0.073182600 0.164219260 0.534156900 C24 C 0.150047910 0.142584200 0.582139520 C25 C 0.136356240 0.102453040 0.617946690 C26 C 0.232547630 0.160556000 0.592115930 C27 C 0.247467390 0.200466890 0.556959020 C28 C 0.086770280 0.202763970 0.499923470 C29 C -0.286201980 -0.010163980 0.587638520 C30 C -0.378133870 -0.005434470 0.551557830 C31 C -0.338888680 0.062661910 0.496246630 C32 C 0.072503610 0.388283150 0.735891090 C33 C 0.109422290 0.443245320 0.781200210 C34 C 0.173114390 0.263581300 0.819259060 C35 C 0.087826450 -0.361708940 0.641856880 C36 C 0.127915980 -0.461224740 0.667797560 C37 C 0.185691620 -0.351818120 0.742100690 H1 H 0.189651780 0.049933150 0.804746410 H2 H 0.007873940 0.272172600 0.653658510 H3 H 0.193791020 -0.152397670 0.779379290 H4 H 0.016801330 -0.167110470 0.598582770 H5 H -0.208339070 0.116843280 0.486101630 H6 H -0.110911450 -0.014069770 0.651315010 H7 H -0.068387440 0.162884510 0.487308730 H8 H 0.192918150 0.085850480 0.653929570 H9 H -0.364374270 0.090140430 0.459846200 H10 H -0.267240270 -0.038734520 0.622899280 H11 H 0.290187600 0.144718100 0.627710510 H12 H 0.033295580 0.221053950 0.463284270 H13 H 0.177275210 0.247465240 0.485693330 H14 H -0.462162420 0.036954520 0.480165690 H15 H 0.205225210 -0.515837470 0.737883100 H16 H 0.224758680 -0.354423960 0.781162690 H17 H 0.050088960 -0.367516290 0.602917590 H18 H 0.186326820 0.408634220 0.853794280 H19 H 0.213008590 0.220507740 0.853247170 H20 H 0.033637070 0.438404950 0.703964070 N1 N -0.397429990 0.033103080 0.506104460 N2 N 0.167931400 0.219205490 0.510989320 N3 N 0.159730580 0.371110700 0.821458180 N4 N 0.176448440 -0.446263660 0.718975030 O1 O 0.316780680 0.219286840 0.561593630 O2 O -0.438638960 -0.029339810 0.555072050 O3 O 0.103093200 0.539636360 0.788892380 O4 O 0.125426720 -0.552517810 0.651958740 #END data_SH1_00222 loop_ _symmetry_equiv_pos_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 13.5827 _cell_length_b 14.476 _cell_length_c 19.0704 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382088470 0.517905170 0.539804000 C2 C 0.475194250 0.562319400 0.509245880 C3 C 0.475573590 0.660496280 0.522887360 C4 C 0.552204590 0.713699770 0.500068740 C5 C 0.631639840 0.671751660 0.462767190 C6 C 0.631764040 0.572980530 0.448846640 C7 C 0.549319580 0.519997000 0.474002250 C8 C 0.329348330 0.601200850 0.572346610 C9 C 0.386270660 0.684303920 0.561530070 C10 C 0.352564270 0.766921280 0.586458890 C11 C 0.261012160 0.770552640 0.623156380 C12 C 0.203320890 0.687194260 0.634240130 C13 C 0.242064310 0.601905500 0.606936350 C14 C 0.319861720 0.467199720 0.484831060 C15 C 0.307563050 0.371447800 0.504333130 C16 C 0.254305090 0.313484550 0.462428780 C17 C 0.211022010 0.348076680 0.399448730 C18 C 0.223083500 0.444369310 0.379486630 C19 C 0.279869340 0.502576300 0.425425330 C20 C 0.403975920 0.440893000 0.592791150 C21 C 0.359072110 0.355338260 0.570439570 C22 C 0.369459480 0.277467370 0.610213090 C23 C 0.424820380 0.281205140 0.673800980 C24 C 0.470222210 0.367068780 0.696630320 C25 C 0.457078410 0.447149300 0.652862160 C26 C 0.523696810 0.369931760 0.758298300 C27 C 0.537586530 0.290968600 0.802533490 C28 C 0.437722690 0.204528100 0.716069740 C29 C 0.180851530 0.477169230 0.318383710 C30 C 0.124109260 0.420299260 0.272010430 C31 C 0.156386760 0.292524340 0.355105290 C32 C 0.709054900 0.533049410 0.412667220 C33 C 0.791717310 0.584643030 0.387225980 C34 C 0.711038630 0.722264120 0.438466070 C35 C 0.114754330 0.691474260 0.669855740 C36 C 0.075013170 0.775697960 0.697401860 C37 C 0.223392630 0.852258870 0.649503110 H1 H 0.554245090 0.787586360 0.509640610 H2 H 0.548158460 0.446239960 0.464107710 H3 H 0.393919310 0.830327380 0.579028000 H4 H 0.200047800 0.539038780 0.614701930 H5 H 0.243981710 0.241281870 0.475897100 H6 H 0.289653320 0.574580980 0.411382180 H7 H 0.336464120 0.212356380 0.594584150 H8 H 0.490401120 0.511788840 0.669060060 H9 H 0.143658120 0.219999410 0.365880730 H10 H 0.189377980 0.548721540 0.303049220 H11 H 0.557788640 0.433486770 0.775763390 H12 H 0.406513950 0.137784280 0.703102320 H13 H 0.499271020 0.153526900 0.806251640 H14 H 0.076604470 0.285729680 0.264013070 H15 H 0.110061950 0.913799630 0.702939160 H16 H 0.261430440 0.917609050 0.643646680 H17 H 0.071245130 0.629839180 0.678387470 H18 H 0.842617630 0.718520570 0.385907130 H19 H 0.717009570 0.796162420 0.446487270 H20 H 0.709870070 0.459598800 0.402032300 N1 N 0.116503290 0.326916990 0.296187490 N2 N 0.490188580 0.210034370 0.775616620 N3 N 0.784753720 0.680989070 0.403515020 N4 N 0.137066150 0.853645020 0.683827840 O1 O 0.582944540 0.285314290 0.857697960 O2 O 0.083667870 0.441482500 0.217085500 O3 O 0.863622010 0.557054810 0.354916750 O4 O -0.001801960 0.787756400 0.729457500 #END data_SH1_00223 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.3281 _cell_length_b 15.6362 _cell_length_c 23.2694 _cell_angle_alpha 62.6261 _cell_angle_beta 34.7259 _cell_angle_gamma 87.3545 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212106090 0.163820230 0.523291920 C2 C 0.068146450 0.196096330 0.556996430 C3 C -0.174185920 0.081814850 0.701362570 C4 C -0.333737230 0.088945840 0.753597640 C5 C -0.259589380 0.209707190 0.664825890 C6 C -0.015979490 0.325135690 0.519418260 C7 C 0.145170690 0.312490400 0.469494880 C8 C 0.026108590 0.018915050 0.663818280 C9 C -0.199930400 -0.026678040 0.766777920 C10 C -0.391288660 -0.153594310 0.899838000 C11 C -0.366429570 -0.240563280 0.936323270 C12 C -0.139476060 -0.195366500 0.833248300 C13 C 0.056617940 -0.060775120 0.694531980 C14 C 0.412074950 0.204499210 0.376898550 C15 C 0.632703830 0.290556850 0.276190770 C16 C 0.834632140 0.338635760 0.138684130 C17 C 0.826139030 0.303352670 0.095350300 C18 C 0.604714990 0.216777180 0.196126770 C19 C 0.397017770 0.168793680 0.339712140 C20 C 0.342096240 0.235797780 0.495447240 C21 C 0.589854820 0.309725930 0.348779780 C22 C 0.738847080 0.381495300 0.300956640 C23 C 0.648324850 0.382942410 0.396592280 C24 C 0.399168070 0.308775050 0.544354730 C25 C 0.249607600 0.234743020 0.589447540 C26 C 0.313322100 0.310862450 0.636082880 C27 C 0.459417340 0.383949110 0.593156810 C28 C 0.791063510 0.453861570 0.353931660 C29 C 0.598432130 0.183212010 0.153061490 C30 C 0.803248500 0.229988880 0.010652810 C31 C 1.025008530 0.349101430 -0.042401080 C32 C 0.053991040 0.441608990 0.434333160 C33 C -0.103807780 0.456076200 0.482131300 C34 C -0.413517030 0.222486540 0.712145470 C35 C -0.117324950 -0.280398610 0.869681800 C36 C -0.310421330 -0.414646840 1.007166870 C37 C -0.554094130 -0.369951380 1.069372320 H1 H -0.516760980 0.004525480 0.861647640 H2 H 0.327545190 0.397550660 0.361345050 H3 H -0.562986600 -0.190257370 0.979102220 H4 H 0.227231430 -0.025338210 0.616283350 H5 H 1.002570780 0.403440050 0.060981960 H6 H 0.230311410 0.104128850 0.416331190 H7 H 0.925643690 0.437861220 0.191305110 H8 H 0.063305340 0.178825350 0.699274640 H9 H 1.197208310 0.413981440 -0.124375220 H10 H 0.434541900 0.118836790 0.227229850 H11 H 0.128176460 0.256008860 0.746263110 H12 H 0.978651380 0.511875990 0.245883480 H13 H 0.806979370 0.505691210 0.414013840 H14 H 1.158403380 0.348272610 -0.181342490 H15 H -0.664043740 -0.544208570 1.198489640 H16 H -0.729355560 -0.411876680 1.152613550 H17 H 0.050799310 -0.247750140 0.793757630 H18 H -0.452866910 0.345768720 0.661848910 H19 H -0.598022390 0.141603500 0.818877400 H20 H 0.234881290 0.528098500 0.325959200 N1 N 1.011858990 0.314294770 -0.080214270 N2 N 0.701140490 0.453456170 0.446184690 N3 N -0.338913030 0.337295780 0.626303500 N4 N -0.525632380 -0.449581210 1.100786120 O1 O 0.403680750 0.393078530 0.664187080 O2 O 0.818859610 0.207171030 -0.039192660 O3 O -0.062301620 0.553267910 0.417053790 O4 O -0.311793980 -0.498137530 1.051041480 #END data_SH1_00224 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.1759 _cell_length_b 9.8473 _cell_length_c 24.7859 _cell_angle_alpha 90.0 _cell_angle_beta 119.8633 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089184590 0.122293550 0.473528270 C2 C 0.097339450 0.089166980 0.538798430 C3 C 0.057564030 0.119816770 0.542916400 C4 C 0.057515630 0.097789360 0.597295520 C5 C 0.096912970 0.044462620 0.649852750 C6 C 0.137070020 0.013367420 0.646052860 C7 C 0.135389730 0.038393280 0.587710740 C8 C 0.040509050 0.175131180 0.440820280 C9 C 0.022763810 0.172446970 0.482920020 C10 C -0.020282340 0.215442260 0.463169270 C11 C -0.047519290 0.262871370 0.400845140 C12 C -0.029886340 0.265865170 0.358211240 C13 C 0.015666080 0.219494500 0.381299190 C14 C 0.123011780 0.224992030 0.473775960 C15 C 0.146528780 0.167331150 0.444288340 C16 C 0.178346200 0.241999190 0.439490700 C17 C 0.188158160 0.376957050 0.463730070 C18 C 0.164621970 0.435665390 0.493465660 C19 C 0.131409320 0.352799630 0.497351590 C20 C 0.095884250 -0.000143950 0.440729780 C21 C 0.129918880 0.029470650 0.424054980 C22 C 0.141215510 -0.066199870 0.394258990 C23 C 0.119232570 -0.195219980 0.379768730 C24 C 0.084944750 -0.225748850 0.396406010 C25 C 0.074263810 -0.121499910 0.427736530 C26 C 0.063865230 -0.351030840 0.382163100 C27 C 0.074045500 -0.456033690 0.351012220 C28 C 0.129342520 -0.295783480 0.349686230 C29 C 0.174378170 0.566467460 0.516781930 C30 C 0.207316720 0.650459370 0.513351670 C31 C 0.220018250 0.457075950 0.460137200 C32 C 0.175048330 -0.038230890 0.697231680 C33 C 0.177356380 -0.063798470 0.755670490 C34 C 0.098741010 0.020203060 0.706021030 C35 C -0.056549680 0.311980040 0.297945320 C36 C -0.101949170 0.358523520 0.274136220 C37 C -0.091296080 0.307559900 0.378389120 H1 H 0.028075380 0.119969640 0.601592630 H2 H 0.165021950 0.015800980 0.584014600 H3 H -0.034406320 0.214441880 0.493873440 H4 H 0.029385900 0.221001810 0.350166460 H5 H 0.196485170 0.201037950 0.417558600 H6 H 0.113521560 0.394886050 0.519376910 H7 H 0.166665120 -0.046480400 0.381232960 H8 H 0.048773420 -0.142452910 0.440495640 H9 H 0.239138080 0.421559010 0.438771450 H10 H 0.157052200 0.611122930 0.538995650 H11 H 0.038300500 -0.374787140 0.394340940 H12 H 0.154431930 -0.281808210 0.335595660 H13 H 0.115752820 -0.489319550 0.314604410 H14 H 0.251954840 0.641673290 0.480505170 H15 H -0.148183730 0.384197510 0.303484400 H16 H -0.107139070 0.308859260 0.406912380 H17 H -0.043751550 0.314625210 0.265840600 H18 H 0.137297050 -0.047469300 0.795666560 H19 H 0.070401450 0.040398320 0.712999600 H20 H 0.205113150 -0.061723390 0.694897420 N1 N 0.228562180 0.583714230 0.483335570 N2 N 0.108132090 -0.416246610 0.336642760 N3 N 0.136257470 -0.030014100 0.754704900 N4 N -0.116153980 0.351631820 0.319537200 O1 O 0.057755050 -0.569642290 0.336150310 O2 O 0.218681740 0.766458660 0.532177740 O3 O 0.208801940 -0.108805000 0.803654910 O4 O -0.128462330 0.401149760 0.222198920 #END data_SH1_00225 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9401 _cell_length_b 14.7091 _cell_length_c 14.6996 _cell_angle_alpha 90.0 _cell_angle_beta 68.6128 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373606590 0.826260240 0.427231610 C2 C 0.396185430 0.732758800 0.423099990 C3 C 0.445026800 0.742815240 0.405532390 C4 C 0.471892450 0.667627490 0.399143060 C5 C 0.451438510 0.579341120 0.409900960 C6 C 0.402304030 0.568692460 0.427599540 C7 C 0.375517270 0.650042900 0.433720370 C8 C 0.414768860 0.890774250 0.410145570 C9 C 0.456405520 0.839573400 0.397606420 C10 C 0.497329240 0.883936150 0.381427890 C11 C 0.498659280 0.980918470 0.377023250 C12 C 0.456891620 1.032902840 0.389575610 C13 C 0.414665480 0.982935120 0.406429260 C14 C 0.350323980 0.837525820 0.351954160 C15 C 0.301748500 0.859299350 0.400320000 C16 C 0.274350710 0.872252720 0.346621730 C17 C 0.293990030 0.864162350 0.242727730 C18 C 0.342852930 0.842270830 0.193544220 C19 C 0.370221670 0.829269020 0.253435090 C20 C 0.333144100 0.843960390 0.523740680 C21 C 0.291228180 0.863236220 0.505511230 C22 C 0.250830190 0.881051180 0.581784870 C23 C 0.250321550 0.880479060 0.679306410 C24 C 0.292374000 0.861137510 0.698213770 C25 C 0.334025520 0.842818340 0.615339750 C26 C 0.291499850 0.860743110 0.792943480 C27 C 0.250389140 0.878803340 0.876331030 C28 C 0.210426700 0.898013780 0.759220150 C29 C 0.361526600 0.834601060 0.092887440 C30 C 0.334842140 0.847290060 0.032075530 C31 C 0.267888270 0.876579200 0.184789790 C32 C 0.382842580 0.482877460 0.437898300 C33 C 0.408939150 0.401146170 0.432030550 C34 C 0.476980200 0.500939420 0.404095280 C35 C 0.458559660 1.126809000 0.385185210 C36 C 0.500250870 1.177714330 0.368478660 C37 C 0.539109400 1.029312330 0.360846480 H1 H 0.508658980 0.673343550 0.385992950 H2 H 0.338819560 0.643417350 0.446890930 H3 H 0.529086390 0.847061840 0.371777330 H4 H 0.383173280 1.020563080 0.415953220 H5 H 0.237768100 0.888661290 0.381183730 H6 H 0.406726740 0.812894420 0.218028010 H7 H 0.218878680 0.895726810 0.570045870 H8 H 0.365720320 0.828264130 0.628039980 H9 H 0.231245350 0.893058000 0.215247610 H10 H 0.397854020 0.818338710 0.055562050 H11 H 0.322605250 0.846427380 0.807815740 H12 H 0.177559710 0.913062820 0.751908710 H13 H 0.181571130 0.909919740 0.908273900 H14 H 0.267897590 0.877756830 0.045340840 H15 H 0.569134080 1.155437680 0.345172180 H16 H 0.571816730 0.996138430 0.350700620 H17 H 0.427672310 1.166145160 0.394430900 H18 H 0.475803400 0.361696720 0.410133810 H19 H 0.513772960 0.502510630 0.391105660 H20 H 0.346307650 0.474197860 0.451092460 N1 N 0.287276120 0.868555210 0.087207080 N2 N 0.210952650 0.897010210 0.850170430 N3 N 0.456831470 0.418756610 0.414492390 N4 N 0.539349480 1.120547530 0.357067420 O1 O 0.245502000 0.880307420 0.962637840 O2 O 0.347479910 0.842253470 -0.056809180 O3 O 0.395589580 0.322333650 0.439906210 O4 O 0.505849790 1.260044970 0.363168330 #END data_SH1_00226 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.6692 _cell_length_b 22.5287 _cell_length_c 17.8719 _cell_angle_alpha 90.485 _cell_angle_beta 44.8638 _cell_angle_gamma 113.1918 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.260539440 0.243674890 0.656368410 C2 C 0.020372510 0.167559060 0.729458080 C3 C 0.090652530 0.124172090 0.665841180 C4 C -0.094927660 0.054206170 0.715140800 C5 C -0.357925040 0.024361860 0.829575410 C6 C -0.430102050 0.067704210 0.894131190 C7 C -0.227328140 0.141107480 0.838314110 C8 C 0.475440620 0.239116740 0.544231060 C9 C 0.369309200 0.167987800 0.552423680 C10 C 0.528027140 0.152158790 0.461591740 C11 C 0.798594770 0.206210690 0.358868130 C12 C 0.906788670 0.277919200 0.349999310 C13 C 0.731365280 0.291860340 0.448096610 C14 C 0.223260280 0.299757800 0.634963050 C15 C 0.260397140 0.350886210 0.678607570 C16 C 0.236016770 0.405688720 0.668424320 C17 C 0.173828490 0.412066800 0.614521460 C18 C 0.136192420 0.360809830 0.570383680 C19 C 0.164016290 0.304055870 0.583252400 C20 C 0.323027440 0.268253940 0.716853370 C21 C 0.321478640 0.331593920 0.728755810 C22 C 0.372559990 0.362559490 0.780538770 C23 C 0.427267820 0.331991010 0.822681810 C24 C 0.429174060 0.268247630 0.811004150 C25 C 0.374175530 0.237686180 0.755781220 C26 C 0.482360400 0.239068840 0.852132080 C27 C 0.537512470 0.268719390 0.907329230 C28 C 0.480225490 0.361087870 0.875813220 C29 C 0.076034890 0.367478340 0.518319600 C30 C 0.047531110 0.423584430 0.504741320 C31 C 0.146862310 0.466461910 0.601885840 C32 C -0.685379470 0.038276200 1.004901390 C33 C -0.889812550 -0.034648810 1.061864690 C34 C -0.553588310 -0.046104060 0.883666070 C35 C 1.169108570 0.329871650 0.250123930 C36 C 1.346671240 0.317004990 0.151628060 C37 C 0.968099890 0.193160680 0.264341200 H1 H -0.047174060 0.020486900 0.669187510 H2 H -0.277544150 0.174235650 0.885145580 H3 H 0.453128950 0.099150450 0.465567060 H4 H 0.808585090 0.345033510 0.443044910 H5 H 0.262928950 0.444788600 0.700497740 H6 H 0.136623460 0.265328600 0.550860980 H7 H 0.372586770 0.410150510 0.790538600 H8 H 0.374774180 0.190145940 0.746302750 H9 H 0.171513870 0.506965280 0.632215040 H10 H 0.047647830 0.329618370 0.485171720 H11 H 0.484261760 0.191633720 0.843877310 H12 H 0.482898580 0.408510760 0.888154520 H13 H 0.569554320 0.352863420 0.953477560 H14 H 0.068871730 0.511175390 0.541929500 H15 H 1.344500160 0.234994290 0.099976250 H16 H 0.904298510 0.141313550 0.263414190 H17 H 1.251600170 0.383410890 0.242632110 H18 H -0.941437690 -0.124437570 1.030343120 H19 H -0.517325450 -0.082217440 0.842013270 H20 H -0.741161930 0.070068310 1.053699730 N1 N 0.088270060 0.471163510 0.550809450 N2 N 0.531002310 0.331199460 0.914659510 N3 N -0.799368900 -0.072767620 0.991392470 N4 N 1.221762610 0.245023690 0.168808500 O1 O 0.586805980 0.247744500 0.946729510 O2 O -0.004855170 0.434744760 0.460601890 O3 O -1.120333550 -0.066228190 1.158679170 O4 O 1.580237320 0.358394920 0.059562280 #END data_SH1_00227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0756 _cell_length_b 14.6324 _cell_length_c 35.0716 _cell_angle_alpha 90.0 _cell_angle_beta 39.5959 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220839610 0.738630990 0.829291360 C2 C 0.247538700 0.817989360 0.842825960 C3 C 0.243984890 0.788904200 0.883892720 C4 C 0.265331500 0.849230170 0.902002670 C5 C 0.291080820 0.940910370 0.880142930 C6 C 0.294813430 0.970671920 0.838798570 C7 C 0.271695870 0.904484670 0.821092260 C8 C 0.201660170 0.661133220 0.867014180 C9 C 0.215898150 0.692854430 0.898700950 C10 C 0.202545310 0.634504630 0.935105050 C11 C 0.174527700 0.542270560 0.941591450 C12 C 0.160064280 0.509861270 0.909839940 C13 C 0.175042740 0.574035560 0.872048610 C14 C 0.135623710 0.759858230 0.844833240 C15 C 0.161886540 0.749997300 0.792482040 C16 C 0.096263270 0.765790150 0.796373770 C17 C 0.001866730 0.792006350 0.852346550 C18 C -0.025081020 0.802059630 0.905227100 C19 C 0.046682940 0.784645280 0.898759940 C20 C 0.298553720 0.715562100 0.762482740 C21 C 0.261655240 0.722876500 0.742055350 C22 C 0.319304130 0.705162820 0.683639890 C23 C 0.415943870 0.679470330 0.643054300 C24 C 0.453576370 0.671966890 0.663293040 C25 C 0.389930040 0.691333840 0.725268840 C26 C 0.547282160 0.647044210 0.623615430 C27 C 0.611683020 0.627517090 0.561788010 C28 C 0.477439130 0.660786200 0.583471280 C29 C -0.116696620 0.827473300 0.959220240 C30 C -0.189066660 0.845097480 0.966523490 C31 C -0.067391690 0.808820980 0.858852960 C32 C 0.319826000 1.059620280 0.817903360 C33 C 0.343057890 1.126445590 0.835018100 C34 C 0.313361080 1.004809200 0.896981330 C35 C 0.132938320 0.420398160 0.916432560 C36 C 0.117693520 0.355552480 0.953833400 C37 C 0.160016410 0.480299270 0.977826920 H1 H 0.263190650 0.829089050 0.932814120 H2 H 0.274106030 0.925456080 0.790284210 H3 H 0.212777910 0.656639540 0.959393390 H4 H 0.164586140 0.551082650 0.848023060 H5 H 0.114192940 0.758859550 0.757716190 H6 H 0.027881190 0.791811450 0.937714260 H7 H 0.293319730 0.710169570 0.667178440 H8 H 0.416751080 0.686077210 0.741162880 H9 H -0.053567940 0.802968050 0.821849270 H10 H -0.137487300 0.835141330 0.998848370 H11 H 0.575999560 0.641261910 0.638219570 H12 H 0.455444160 0.664687290 0.564571860 H13 H 0.612565270 0.623225870 0.502715110 H14 H -0.205909590 0.845571810 0.916409950 H15 H 0.123197520 0.349009370 1.009732170 H16 H 0.169156830 0.498557490 1.003113340 H17 H 0.121984030 0.395586680 0.893002000 H18 H 0.353549940 1.136948450 0.888287830 H19 H 0.312417970 0.988576320 0.927583900 H20 H 0.322824420 1.082469320 0.787117380 N1 N -0.155632920 0.833383970 0.912053590 N2 N 0.568018890 0.636778120 0.546286970 N3 N 0.337338450 1.090597460 0.875715920 N4 N 0.133681820 0.393933690 0.983086440 O1 O 0.695223820 0.605057950 0.522910410 O2 O -0.271689110 0.867789730 1.011632590 O3 O 0.365975740 1.206320770 0.819577230 O4 O 0.093848430 0.275461400 0.963047380 #END data_SH1_00228 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.9792 _cell_length_b 20.4327 _cell_length_c 8.5312 _cell_angle_alpha 92.93 _cell_angle_beta 100.27 _cell_angle_gamma 139.2539 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.854161640 0.165826410 0.852245850 C2 C 0.965273430 0.246829330 0.770581230 C3 C 1.109474280 0.309367090 0.872285450 C4 C 1.225347620 0.386611770 0.822405920 C5 C 1.203031330 0.405053520 0.669598650 C6 C 1.058206500 0.342420510 0.566583850 C7 C 0.939783990 0.262009120 0.624678920 C8 C 0.950311840 0.188791120 1.011431750 C9 C 1.100312050 0.273823990 1.019760740 C10 C 1.204862250 0.307149620 1.152091380 C11 C 1.164993510 0.257522770 1.281648330 C12 C 1.014239370 0.171892560 1.274109890 C13 C 0.908259250 0.139737610 1.132077840 C14 C 0.766418200 0.175116290 0.885815920 C15 C 0.613161170 0.077586560 0.802671070 C16 C 0.514974990 0.068669810 0.816148790 C17 C 0.564699200 0.156100670 0.912660220 C18 C 0.718783170 0.254506480 0.996701570 C19 C 0.817776200 0.259862200 0.978565600 C20 C 0.734642360 0.052568180 0.741110240 C21 C 0.593703690 0.002547080 0.714057550 C22 C 0.471472890 -0.099087010 0.618040630 C23 C 0.483936980 -0.155332270 0.544847010 C24 C 0.625423420 -0.105501550 0.571529470 C25 C 0.750826970 0.001688560 0.673699380 C26 C 0.636282170 -0.160677570 0.500047240 C27 C 0.512740940 -0.267376350 0.398008710 C28 C 0.363903260 -0.258302020 0.446577830 C29 C 0.765787810 0.338699470 1.089872000 C30 C 0.668922480 0.334858530 1.109347620 C31 C 0.470165440 0.151453780 0.930580690 C32 C 1.037792420 0.360935630 0.418822840 C33 C 1.154284690 0.440592820 0.358981170 C34 C 1.316326070 0.482171020 0.613114810 C35 C 0.976794260 0.124363500 1.400240550 C36 C 1.080720140 0.155278990 1.542534380 C37 C 1.266275620 0.288051220 1.418406220 H1 H 1.334737830 0.434673220 0.896536080 H2 H 0.831016320 0.214521600 0.549475450 H3 H 1.318284610 0.370849160 1.161297750 H4 H 0.795302150 0.076007940 1.124341860 H5 H 0.399287720 -0.003717800 0.754914380 H6 H 0.933088860 0.332623780 1.040344050 H7 H 0.364351460 -0.138444630 0.595810970 H8 H 0.857235290 0.040122340 0.694979170 H9 H 0.353680040 0.081310590 0.872358770 H10 H 0.880229270 0.412288490 1.152928010 H11 H 0.741066420 -0.124322540 0.519120260 H12 H 0.254406970 -0.301494750 0.420149900 H13 H 0.290328070 -0.384709690 0.307442320 H14 H 0.449959410 0.230828250 1.034587150 H15 H 1.300602880 0.262836380 1.638180390 H16 H 1.380914490 0.351113600 1.434194270 H17 H 0.864906220 0.060565670 1.395837650 H18 H 1.375795740 0.554457410 0.428451710 H19 H 1.427673480 0.532468110 0.681857460 H20 H 0.930450400 0.314766060 0.341223430 N1 N 0.519973570 0.234927680 1.022148110 N2 N 0.378834000 -0.309308410 0.379268720 N3 N 1.292174480 0.497800670 0.468866880 N4 N 1.225691150 0.239954660 1.538446230 O1 O 0.509138860 -0.323539120 0.328911880 O2 O 0.697730460 0.403666410 1.187859180 O3 O 1.149315440 0.463880130 0.231471530 O4 O 1.060488090 0.119361730 1.660620010 #END data_SH1_00229 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 8.9453 _cell_length_b 9.7793 _cell_length_c 17.7552 _cell_angle_alpha 90.0 _cell_angle_beta 90.1296 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.663588560 0.750733070 0.488788620 C2 C 0.610506920 0.849330030 0.427105780 C3 C 0.631087880 0.989310150 0.451006010 C4 C 0.590918660 1.094172970 0.404339960 C5 C 0.528655850 1.064572600 0.332034790 C6 C 0.507617970 0.923937300 0.307595750 C7 C 0.551754750 0.817181710 0.358852010 C8 C 0.716668790 0.849356960 0.550457880 C9 C 0.696103480 0.989327060 0.526536490 C10 C 0.736269710 1.094208820 0.573191460 C11 C 0.798513690 1.064634430 0.645503940 C12 C 0.819539300 0.924008800 0.669962120 C13 C 0.775405460 0.817233450 0.618718370 C14 C 0.541294430 0.652119890 0.515389830 C15 C 0.588680910 0.512146050 0.505047090 C16 C 0.496140910 0.407274720 0.525161840 C17 C 0.352772630 0.436864130 0.556377900 C18 C 0.304327480 0.577493980 0.566956830 C19 C 0.405966720 0.684258040 0.544853360 C20 C 0.785886350 0.652124880 0.462179880 C21 C 0.738450920 0.512148790 0.472462200 C22 C 0.830960260 0.407277210 0.452313480 C23 C 0.974347830 0.436865980 0.421122050 C24 C 1.022850300 0.577495240 0.410609630 C25 C 0.921244340 0.684261260 0.432749960 C26 C 1.161937910 0.605024720 0.380342620 C27 C 1.264560280 0.500156430 0.357974680 C28 C 1.072451270 0.334776570 0.399738700 C29 C 0.165257640 0.605027060 0.597242920 C30 C 0.062592170 0.500160700 0.619563030 C31 C 0.254638510 0.334776740 0.577728150 C32 C 0.447204390 0.896395590 0.237459300 C33 C 0.402617310 1.001254030 0.185689930 C34 C 0.486034940 1.166652550 0.282545080 C35 C 0.879931240 0.896491650 0.740106420 C36 C 0.924503840 1.001371260 0.791865680 C37 C 0.841112300 1.166733250 0.694986780 H1 H 0.605227430 1.200186170 0.420957800 H2 H 0.536897240 0.711687050 0.341580990 H3 H 0.721975630 1.200215690 0.556559240 H4 H 0.790252800 0.711743690 0.635999190 H5 H 0.529081260 0.301264490 0.517966070 H6 H 0.371737730 0.789752420 0.552322000 H7 H 0.797978110 0.301267180 0.459460340 H8 H 0.955524700 0.789753330 0.425331220 H9 H 0.281510460 0.227256820 0.571860190 H10 H 0.128126720 0.709333760 0.605356210 H11 H 1.199119170 0.709329990 0.372281310 H12 H 1.045535360 0.227256700 0.405558320 H13 H 1.277796100 0.290154300 0.355017760 H14 H 0.049274000 0.290158440 0.622429060 H15 H 0.930259780 1.211375120 0.798559610 H16 H 0.829437390 1.274249770 0.681420100 H17 H 0.896048810 0.792189770 0.758855600 H18 H 0.396839100 1.211257550 0.178977790 H19 H 0.497709700 1.274174190 0.296099920 H20 H 0.431080110 0.792087340 0.218721860 N1 N 0.120445070 0.365580420 0.606951450 N2 N 1.206658830 0.365577380 0.370533120 N3 N 0.427745140 1.135839680 0.214867270 N4 N 0.899388230 1.135944520 0.762670600 O1 O 1.389269720 0.512147850 0.330830070 O2 O -0.062119790 0.512153660 0.646699680 O3 O 0.348455410 0.989248730 0.122798010 O4 O 0.978639630 0.989392860 0.854759010 #END data_SH1_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 27.5148 _cell_length_b 9.4491 _cell_length_c 30.0537 _cell_angle_alpha 90.0 _cell_angle_beta 55.7333 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304398520 0.972946070 0.872109000 C2 C 0.336225270 0.860715610 0.827786900 C3 C 0.347971530 0.914349970 0.777597310 C4 C 0.376137010 0.831157850 0.732622720 C5 C 0.393819050 0.691312630 0.735554320 C6 C 0.382147710 0.636616100 0.785929650 C7 C 0.352353990 0.728481270 0.832143240 C8 C 0.299225330 1.096380290 0.841869580 C9 C 0.325318810 1.058658490 0.786219580 C10 C 0.325497250 1.153769330 0.751898540 C11 C 0.299811210 1.290244610 0.771340270 C12 C 0.273467690 1.328953540 0.827299530 C13 C 0.274405140 1.224956070 0.861813220 C14 C 0.244849970 0.922646240 0.920809570 C15 C 0.243867660 0.931949270 0.969295970 C16 C 0.194727620 0.892146570 1.017581620 C17 C 0.144518840 0.841482790 1.019788140 C18 C 0.145186500 0.831838200 0.971153570 C19 C 0.198026600 0.875060860 0.921301120 C20 C 0.337305150 1.012015230 0.897966580 C21 C 0.300481950 0.986668110 0.955308220 C22 C 0.321293160 1.014469440 0.986312120 C23 C 0.379489690 1.068546570 0.961736200 C24 C 0.416803410 1.094323480 0.904048320 C25 C 0.392803030 1.063323270 0.873179790 C26 C 0.473102150 1.146697500 0.880650660 C27 C 0.497746580 1.178168330 0.910705770 C28 C 0.402800650 1.098526440 0.991163000 C29 C 0.096321960 0.782634850 0.973736900 C30 C 0.043353850 0.739136330 1.022966670 C31 C 0.093630640 0.799819450 1.067546770 C32 C 0.399452780 0.501020000 0.788331730 C33 C 0.429141800 0.408060850 0.742777230 C34 C 0.422449940 0.602553420 0.691310440 C35 C 0.248713710 1.461412810 0.845714980 C36 C 0.247364190 1.566284050 0.811977150 C37 C 0.298764970 1.390598800 0.738394490 H1 H 0.385477310 0.868943270 0.694442590 H2 H 0.343283220 0.689486260 0.870051930 H3 H 0.344814730 1.128039320 0.709921240 H4 H 0.254961650 1.251951390 0.903669420 H5 H 0.192871380 0.898109740 1.054577820 H6 H 0.199329980 0.868587440 0.884619050 H7 H 0.294517800 0.996347880 1.029464620 H8 H 0.419993560 1.081903850 0.830103590 H9 H 0.089272560 0.803489760 1.105681650 H10 H 0.096360940 0.775051490 0.937777020 H11 H 0.501234930 1.166255010 0.837750360 H12 H 0.378118280 1.082525320 1.034318560 H13 H 0.474416800 1.170949950 0.988848380 H14 H 0.009962430 0.722277820 1.103596650 H15 H 0.273728680 1.591019760 0.733350230 H16 H 0.317361750 1.370798810 0.696197790 H17 H 0.228991960 1.491285310 0.887289490 H18 H 0.459528820 0.407186750 0.662618590 H19 H 0.432913450 0.634574280 0.652209980 H20 H 0.390980980 0.459287850 0.825624640 N1 N 0.047052280 0.752581350 1.068437950 N2 N 0.457696850 1.149303300 0.966984310 N3 N 0.438577520 0.471473530 0.695229630 N4 N 0.274307470 1.518172210 0.757765570 O1 O 0.546513980 1.224397280 0.894524080 O2 O -0.002169450 0.694259840 1.030079900 O3 O 0.446377190 0.287200500 0.740132490 O4 O 0.226880720 1.685764360 0.823690680 #END data_SH1_00231 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.775 _cell_length_b 23.6006 _cell_length_c 15.8507 _cell_angle_alpha 90.0 _cell_angle_beta 105.7098 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172902480 0.156258260 0.079397780 C2 C 0.144041910 0.116978410 0.150605820 C3 C 0.160162990 0.058435410 0.127783890 C4 C 0.139154340 0.016187550 0.182465680 C5 C 0.101269730 0.030242030 0.262049190 C6 C 0.084861670 0.089069720 0.285452920 C7 C 0.108186650 0.131986910 0.225618720 C8 C 0.207217440 0.113894740 0.013483160 C9 C 0.198857830 0.056547140 0.043822070 C10 C 0.225664410 0.011967080 -0.005234140 C11 C 0.261891160 0.022408900 -0.086410690 C12 C 0.270505820 0.080014510 -0.117363960 C13 C 0.241277680 0.125492630 -0.063258310 C14 C 0.032619010 0.195491730 0.039379000 C15 C 0.082065010 0.254053870 0.050158020 C16 C -0.024918050 0.296265200 0.019082960 C17 C -0.185374670 0.282151630 -0.023982170 C18 C -0.235995630 0.223303960 -0.035074060 C19 C -0.118721670 0.180427650 -0.001156150 C20 C 0.307741990 0.198669030 0.114147700 C21 C 0.250531140 0.255999640 0.095944370 C22 C 0.351698600 0.300616680 0.121444280 C23 C 0.513801380 0.290231580 0.166065570 C24 C 0.572229720 0.232644380 0.184610200 C25 C 0.460877660 0.187124460 0.156365600 C26 C 0.729443120 0.223056190 0.227874700 C27 C 0.841993420 0.267803930 0.256488320 C28 C 0.621344890 0.333770140 0.193370430 C29 C -0.391676060 0.210097360 -0.076886190 C30 C -0.510049360 0.252174940 -0.111059370 C31 C -0.298580300 0.323137200 -0.056714250 C32 C 0.048126720 0.102217860 0.362679750 C33 C 0.024477480 0.060098760 0.423033100 C34 C 0.078715610 -0.010783600 0.319794260 C35 C 0.305693550 0.089658770 -0.196074460 C36 C 0.335128190 0.044952570 -0.250804150 C37 C 0.290067670 -0.021089540 -0.138685030 H1 H 0.150602140 -0.028112760 0.166829950 H2 H 0.096432620 0.176088910 0.241995160 H3 H 0.220097090 -0.031502310 0.016092850 H4 H 0.247186320 0.168731760 -0.085292740 H5 H 0.009215630 0.340579490 0.026349910 H6 H -0.154316220 0.136310400 -0.008822180 H7 H 0.311680530 0.344073920 0.108557920 H8 H 0.502337640 0.143898190 0.169622750 H9 H -0.271317170 0.367997340 -0.051351580 H10 H -0.430572730 0.166433640 -0.085486540 H11 H 0.774137720 0.180359290 0.242000170 H12 H 0.588111430 0.377931490 0.182306760 H13 H 0.851107260 0.354913180 0.255004310 H14 H -0.530821830 0.338937670 -0.120714130 H15 H 0.344355070 -0.042149770 -0.252625860 H16 H 0.286092130 -0.065260370 -0.120726480 H17 H 0.312393800 0.132369640 -0.219709040 H18 H 0.026842250 -0.026669490 0.436114350 H19 H 0.088638600 -0.055632060 0.307603940 H20 H 0.035649560 0.145865200 0.380717820 N1 N -0.448684520 0.308640120 -0.096945940 N2 N 0.773159570 0.322764280 0.235230930 N3 N 0.043157530 0.003657520 0.394200820 N4 N 0.323906480 -0.010029630 -0.214747830 O1 O 0.982606580 0.264461320 0.294948170 O2 O -0.649999240 0.245588920 -0.148868280 O3 O -0.008100380 0.066634920 0.492623270 O4 O 0.367015460 0.048344740 -0.321039190 #END data_SH1_00232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.9816 _cell_length_b 13.3262 _cell_length_c 22.8966 _cell_angle_alpha 90.0 _cell_angle_beta 124.8451 _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 0.086868100 0.422847810 0.879180750 C2 C -0.034811500 0.412999980 0.863848620 C3 C -0.058470940 0.497410560 0.893379420 C4 C -0.162555480 0.503645540 0.885791010 C5 C -0.247498070 0.426422780 0.848606790 C6 C -0.224299140 0.341243520 0.818739330 C7 C -0.113323760 0.338211970 0.828184530 C8 C 0.130158040 0.521887200 0.920618420 C9 C 0.042542020 0.564089300 0.928137330 C10 C 0.063263690 0.652710540 0.963491790 C11 C 0.171731650 0.703164470 0.992851130 C12 C 0.260326160 0.661138890 0.985492910 C13 C 0.234220190 0.567602390 0.947781290 C14 C 0.166662100 0.333489140 0.920540330 C15 C 0.206501810 0.287507950 0.880895180 C16 C 0.278883200 0.206201610 0.908176140 C17 C 0.314772100 0.167128100 0.975910800 C18 C 0.275031310 0.213021350 1.016118090 C19 C 0.198863470 0.298509420 0.985032130 C20 C 0.085435100 0.423005620 0.811699940 C21 C 0.156760360 0.342319630 0.814247160 C22 C 0.167680720 0.328733130 0.759178110 C23 C 0.108308740 0.394592490 0.699291370 C24 C 0.036372380 0.475965390 0.696357260 C25 C 0.027737360 0.487085630 0.755734050 C26 C -0.020768380 0.539314430 0.638103430 C27 C -0.013233930 0.529421360 0.578520990 C28 C 0.116241690 0.384303160 0.642088850 C29 C 0.310316910 0.174593390 1.081671340 C30 C 0.386062410 0.089584870 1.113460550 C31 C 0.387930270 0.085042410 1.006062880 C32 C -0.307158590 0.266857930 0.782830750 C33 C -0.418066070 0.268574460 0.772900720 C34 C -0.354252600 0.428896740 0.839356730 C35 C 0.365076240 0.710616150 1.014122800 C36 C 0.392625160 0.803747950 1.051822070 C37 C 0.197341450 0.793022400 1.029138880 H1 H -0.182457090 0.566263720 0.907474140 H2 H -0.094502290 0.275258100 0.806265600 H3 H -0.001106970 0.685984500 0.969868570 H4 H 0.299253030 0.535132460 0.941772910 H5 H 0.310029710 0.170296550 0.879459660 H6 H 0.168339670 0.333705980 1.014248420 H7 H 0.220720920 0.268702960 0.759797590 H8 H -0.025513710 0.547361690 0.754475790 H9 H 0.421702370 0.046237370 0.979852310 H10 H 0.281247000 0.208197140 1.112031180 H11 H -0.074526930 0.600109880 0.635388980 H12 H 0.167857070 0.325806600 0.639803610 H13 H 0.065714870 0.439248850 0.544768960 H14 H 0.473892600 -0.010283660 1.091557590 H15 H 0.318127460 0.904634050 1.082711500 H16 H 0.136471670 0.829675890 1.037131870 H17 H 0.431600680 0.679982570 1.008945560 H18 H -0.510494070 0.357629450 0.797619610 H19 H -0.378850360 0.489494650 0.859829380 H20 H -0.290769710 0.203144130 0.760395430 N1 N 0.420294170 0.049877370 1.069877870 N2 N 0.059421290 0.447345710 0.586439640 N3 N -0.432524040 0.355205430 0.804144220 N4 N 0.300100710 0.838849000 1.056202780 O1 O -0.059432980 0.580478220 0.524603960 O2 O 0.422719800 0.049370650 1.170548520 O3 O -0.497410530 0.207617800 0.742378440 O4 O 0.481503070 0.853845700 1.079177170 #END data_SH1_00233 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.256 _cell_length_b 23.4007 _cell_length_c 23.5302 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.908636350 0.160750220 0.455899820 C2 C 0.817276250 0.149002450 0.417650690 C3 C 0.773087210 0.202134110 0.398712490 C4 C 0.690442090 0.201497560 0.364043140 C5 C 0.648179380 0.148142640 0.346718730 C6 C 0.692251220 0.094495690 0.365608610 C7 C 0.779271870 0.097492750 0.402089040 C8 C 0.911892080 0.226259070 0.456780250 C9 C 0.831027440 0.249440940 0.422669630 C10 C 0.819973770 0.307254050 0.417599370 C11 C 0.888662810 0.344477870 0.446141910 C12 C 0.970231220 0.321453280 0.480547380 C13 C 0.978601180 0.260248120 0.484524600 C14 C 0.898949220 0.134167580 0.515226810 C15 C 0.982286830 0.095870610 0.525976660 C16 C 0.988464940 0.067500640 0.576592860 C17 C 0.912259060 0.075938340 0.618652610 C18 C 0.828165140 0.114419890 0.608133330 C19 C 0.825136790 0.143278400 0.554129530 C20 C 1.006422380 0.133560740 0.433930410 C21 C 1.048094580 0.095497330 0.476195270 C22 C 1.135582560 0.066663560 0.465302910 C23 C 1.185371280 0.074374830 0.412040530 C24 C 1.143876840 0.112614740 0.369298330 C25 C 1.051549630 0.141994320 0.382861670 C26 C 1.192692410 0.119769450 0.317849640 C27 C 1.284616370 0.090901300 0.303585640 C28 C 1.274068760 0.046276310 0.398752830 C29 C 0.754768250 0.122289030 0.649156540 C30 C 0.756495810 0.093946950 0.703138550 C31 C 0.914741540 0.048351070 0.670610150 C32 C 0.650723790 0.043058240 0.348586090 C33 C 0.564152550 0.039221630 0.312304210 C34 C 0.564600250 0.144976640 0.311685530 C35 C 1.036345140 0.357881730 0.508009210 C36 C 1.029214980 0.418892320 0.504555770 C37 C 0.881020940 0.403303090 0.442496320 H1 H 0.655837230 0.240807680 0.349230340 H2 H 0.813150870 0.057916460 0.416593390 H3 H 0.759871300 0.325741110 0.392235860 H4 H 1.038967680 0.242307660 0.509997010 H5 H 1.050284560 0.038501360 0.585712220 H6 H 0.762978900 0.172136270 0.545532430 H7 H 1.168435760 0.037829040 0.496333730 H8 H 1.019501710 0.170689990 0.351502840 H9 H 0.974571550 0.018959340 0.682036350 H10 H 0.691870180 0.150837390 0.641755730 H11 H 1.162445530 0.148128260 0.285745610 H12 H 1.310259490 0.017011080 0.428049600 H13 H 1.384215580 0.033574370 0.338930460 H14 H 0.844442200 0.036710500 0.747332700 H15 H 0.940538060 0.480337280 0.466896870 H16 H 0.822586030 0.424119370 0.417823670 H17 H 1.097310770 0.341185420 0.533720990 H18 H 0.465193370 0.092271360 0.270391340 H19 H 0.526972920 0.182780050 0.295614740 H20 H 0.682945480 0.002886520 0.362401490 N1 N 0.842025760 0.057098700 0.709392010 N2 N 1.319278610 0.054334930 0.348306300 N3 N 0.526424160 0.094187980 0.296061020 N4 N 0.946709590 0.437298890 0.469796970 O1 O 1.334053170 0.093852690 0.259856630 O2 O 0.696341200 0.097529930 0.742320400 O3 O 0.521251050 -0.003441350 0.294633110 O4 O 1.082817210 0.455014420 0.526776910 #END data_SH1_00234 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.3309 _cell_length_b 17.5639 _cell_length_c 17.6012 _cell_angle_alpha 90.0 _cell_angle_beta 100.6412 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209139790 0.775490120 0.274584220 C2 C 0.202737990 0.746665630 0.191253020 C3 C 0.169236430 0.801885520 0.137822710 C4 C 0.158276810 0.787557150 0.060215980 C5 C 0.180080530 0.717867120 0.032372290 C6 C 0.213834460 0.662023030 0.085804710 C7 C 0.224176160 0.679848560 0.166994740 C8 C 0.175716730 0.853059030 0.263030260 C9 C 0.152694100 0.867035980 0.181773680 C10 C 0.121297920 0.933205380 0.158471570 C11 C 0.111436030 0.988264800 0.214785150 C12 C 0.134472980 0.974588160 0.296669360 C13 C 0.167251090 0.903986400 0.318210450 C14 C 0.179588940 0.721579400 0.326790900 C15 C 0.227042450 0.698402570 0.392263650 C16 C 0.210797670 0.650122490 0.446313830 C17 C 0.146815910 0.622830670 0.437682780 C18 C 0.098798870 0.645917250 0.371938760 C19 C 0.118346480 0.696857450 0.316618480 C20 C 0.278526300 0.780645500 0.317252210 C21 C 0.287625880 0.734568530 0.386421430 C22 C 0.346237550 0.730971000 0.433253440 C23 C 0.398261670 0.772912020 0.413429540 C24 C 0.389460810 0.819409250 0.343905550 C25 C 0.326780890 0.821285390 0.296523410 C26 C 0.440166750 0.859796780 0.325234270 C27 C 0.502877670 0.858631610 0.371660460 C28 C 0.458582710 0.771343370 0.458695860 C29 C 0.036968700 0.619157960 0.364132020 C30 C 0.016625870 0.568435400 0.418575950 C31 C 0.127737190 0.573898090 0.490621410 C32 C 0.234742250 0.594706120 0.058231540 C33 C 0.224893470 0.575965930 -0.022345070 C34 C 0.170294900 0.700407750 -0.045540610 C35 C 0.124674660 1.028291220 0.350732440 C36 C 0.092165050 1.098867190 0.330403010 C37 C 0.079982130 1.056184710 0.194467540 H1 H 0.133228790 0.828098030 0.018887660 H2 H 0.249266540 0.638877360 0.207694440 H3 H 0.103537460 0.945072610 0.097795930 H4 H 0.184763570 0.892804610 0.379014420 H5 H 0.245546300 0.631855220 0.496013000 H6 H 0.083184350 0.714681890 0.267213840 H7 H 0.354319540 0.696785400 0.485523480 H8 H 0.319323600 0.855662260 0.244457390 H9 H 0.160332360 0.553796450 0.541287410 H10 H 0.000866220 0.635995390 0.315418810 H11 H 0.434128070 0.894574440 0.273620120 H12 H 0.469427040 0.738245290 0.511451830 H13 H 0.550680850 0.809873200 0.472131010 H14 H 0.053665810 0.513290100 0.520105830 H15 H 0.048284880 1.156550950 0.233270860 H16 H 0.061239640 1.071062110 0.134848380 H17 H 0.141627610 1.018671830 0.411820010 H18 H 0.183950590 0.622088660 -0.127279070 H19 H 0.145613700 0.738680570 -0.089377100 H20 H 0.259912780 0.552761760 0.097506700 N1 N 0.067219920 0.549123770 0.481050130 N2 N 0.506654040 0.811361000 0.438640990 N3 N 0.191327180 0.634405510 -0.070108590 N4 N 0.071383910 1.106957530 0.248672610 O1 O 0.550908260 0.891703050 0.361021880 O2 O -0.036245600 0.541287510 0.417671920 O3 O 0.241081880 0.518743760 -0.053174900 O4 O 0.080811880 1.150152010 0.372769600 #END data_SH1_00235 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.4755 _cell_length_b 14.3851 _cell_length_c 39.8085 _cell_angle_alpha 90.0 _cell_angle_beta 146.8641 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155585120 0.179778590 0.618595860 C2 C 0.163428940 0.164899440 0.584402860 C3 C 0.062739440 0.140565110 0.521025170 C4 C 0.052088980 0.124188120 0.482140860 C5 C 0.140854100 0.131254600 0.504495060 C6 C 0.242441040 0.155718890 0.568225380 C7 C 0.249518740 0.172292730 0.607310860 C8 C 0.039672980 0.161340180 0.567977900 C9 C -0.013041970 0.138391650 0.510966420 C10 C -0.117324270 0.119332900 0.459654240 C11 C -0.173660610 0.122250960 0.462749170 C12 C -0.121124390 0.145293850 0.519971330 C13 C -0.011195410 0.164794780 0.572710570 C14 C 0.228149030 0.116160070 0.674644140 C15 C 0.297704560 0.170935680 0.729552950 C16 C 0.369201950 0.127914080 0.784973950 C17 C 0.374679020 0.028784040 0.788240560 C18 C 0.304919990 -0.026800340 0.733167530 C19 C 0.231014150 0.021879450 0.675917920 C20 C 0.191104610 0.276726530 0.647359210 C21 C 0.275023710 0.269256290 0.712845920 C22 C 0.318501790 0.347717480 0.747626100 C23 C 0.280570450 0.436846670 0.718907840 C24 C 0.196130310 0.444906000 0.653021160 C25 C 0.152982360 0.360146740 0.618440610 C26 C 0.159986770 0.531565870 0.625668460 C27 C 0.201945610 0.616675010 0.659319760 C28 C 0.321689680 0.518518960 0.751868140 C29 C 0.310869200 -0.122763690 0.736838790 C30 C 0.383895360 -0.172434520 0.793387010 C31 C 0.445484330 -0.018389590 0.843087780 C32 C 0.327907770 0.162365570 0.589407750 C33 C 0.322387170 0.146122300 0.551207420 C34 C 0.134567960 0.115417390 0.467185720 C35 C -0.176417430 0.147934460 0.522468430 C36 C -0.285823130 0.128736310 0.470476400 C37 C -0.279254210 0.103580150 0.412257650 H1 H -0.022679520 0.105800350 0.434339640 H2 H 0.324654160 0.190619060 0.654974420 H3 H -0.158738590 0.101911780 0.416278430 H4 H 0.029286420 0.182107110 0.615778280 H5 H 0.422329750 0.167465420 0.826888550 H6 H 0.178369680 -0.018426930 0.634369140 H7 H 0.381611910 0.343991900 0.796893810 H8 H 0.089951740 0.364806810 0.569250490 H9 H 0.500352840 0.017429280 0.886328250 H10 H 0.259305260 -0.164781110 0.696124040 H11 H 0.097175670 0.538336580 0.576665490 H12 H 0.384714050 0.519034560 0.801108720 H13 H 0.315081110 0.660885870 0.748153760 H14 H 0.501018360 -0.145678650 0.885181550 H15 H -0.407620510 0.093057120 0.379277620 H16 H -0.324565070 0.085805110 0.367826990 H17 H -0.138061600 0.165007340 0.564829160 H18 H 0.214037200 0.110831500 0.461792160 H19 H 0.062044780 0.096864170 0.419143140 H20 H 0.403865540 0.180531120 0.636756790 N1 N 0.448904160 -0.111703400 0.844808700 N2 N 0.284492610 0.601422570 0.723653000 N3 N 0.219358510 0.122550190 0.489446740 N4 N -0.330286660 0.106845310 0.416488830 O1 O 0.176498580 0.696524170 0.640252910 O2 O 0.396205390 -0.256333630 0.802140330 O3 O 0.392067230 0.149944240 0.564742670 O4 O -0.342352840 0.128951760 0.467258000 #END data_SH1_00236 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6279 _cell_length_b 21.5318 _cell_length_c 24.4992 _cell_angle_alpha 90.0 _cell_angle_beta 148.4807 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326156050 0.173117940 0.774339870 C2 C 0.180987740 0.126797280 0.686012990 C3 C 0.159223880 0.082076850 0.718376070 C4 C 0.036149820 0.036383770 0.651235930 C5 C -0.070444340 0.033138220 0.549213530 C6 C -0.049287500 0.077989190 0.516095000 C7 C 0.082198600 0.125218900 0.589751850 C8 C 0.384956700 0.150070940 0.860587610 C9 C 0.284112540 0.096330420 0.825271310 C10 C 0.315341890 0.068250460 0.890204880 C11 C 0.447864700 0.092304120 0.992854890 C12 C 0.549884220 0.146376090 1.028937680 C13 C 0.511903340 0.174251120 0.957528920 C14 C 0.474527290 0.174751060 0.807763690 C15 C 0.494972230 0.236791710 0.796625180 C16 C 0.620459110 0.248668000 0.822213060 C17 C 0.730895370 0.199512190 0.859922480 C18 C 0.711085820 0.136954460 0.871342740 C19 C 0.576923900 0.126872000 0.843311730 C20 C 0.264109230 0.240853990 0.742966060 C21 C 0.366121750 0.277268470 0.756943690 C22 C 0.332402130 0.339157490 0.733498740 C23 C 0.196099940 0.367502930 0.695205910 C24 C 0.092887650 0.331147010 0.680941610 C25 C 0.133629000 0.266132710 0.706794170 C26 C -0.038836080 0.359055040 0.643794190 C27 C -0.081295780 0.423676820 0.617643500 C28 C 0.156314280 0.429925940 0.670225460 C29 C 0.818734820 0.089683440 0.907941980 C30 C 0.952935470 0.098821320 0.936215900 C31 C 0.860013300 0.208896710 0.886988930 C32 C -0.153189330 0.074424380 0.417119770 C33 C -0.284689720 0.027762820 0.342756230 C34 C -0.196960360 -0.012114680 0.478105460 C35 C 0.677915110 0.169300560 1.128498170 C36 C 0.717580430 0.142188330 1.200656140 C37 C 0.484989280 0.065736380 1.061819670 H1 H 0.017215690 0.002234590 0.673647200 H2 H 0.099819910 0.159065920 0.566411220 H3 H 0.241420980 0.027830980 0.865559340 H4 H 0.586672490 0.214609830 0.983086810 H5 H 0.638471450 0.294858310 0.814552770 H6 H 0.560230900 0.080515110 0.851308470 H7 H 0.407128670 0.367531120 0.743304710 H8 H 0.058033680 0.238291720 0.696664280 H9 H 0.883922490 0.253977660 0.880962650 H10 H 0.805085160 0.042959510 0.916738390 H11 H -0.116430620 0.332415930 0.632892250 H12 H 0.226467980 0.460470390 0.678429700 H13 H -0.000902140 0.501120130 0.616223570 H14 H 1.056266070 0.169086340 0.941894660 H15 H 0.636714890 0.069586610 1.207935780 H16 H 0.415484910 0.025359540 1.041496190 H17 H 0.754589610 0.209520330 1.156122010 H18 H -0.387725580 -0.047368260 0.331062950 H19 H -0.221620860 -0.047372010 0.496166170 H20 H -0.138510360 0.107576090 0.391691210 N1 N 0.962031530 0.161793310 0.922259470 N2 N 0.027356190 0.455364450 0.634336440 N3 N -0.295367650 -0.014062800 0.382644320 N4 N 0.610382990 0.089347550 1.157932170 O1 O -0.193859080 0.453164260 0.584459870 O2 O 1.054983700 0.060897550 0.969137860 O3 O -0.383420350 0.020105280 0.253872180 O4 O 0.826824720 0.158274670 1.289791760 #END data_SH1_00237 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.7724 _cell_length_b 9.0244 _cell_length_c 34.3203 _cell_angle_alpha 90.0 _cell_angle_beta 132.2412 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.822516170 0.669530980 0.565465630 C2 C 0.917295600 0.790084190 0.576915480 C3 C 1.051440610 0.741566050 0.617718800 C4 C 1.152172960 0.832472440 0.634068750 C5 C 1.124057480 0.975279490 0.610636180 C6 C 0.989286060 1.024861100 0.569546600 C7 C 0.886721300 0.924916150 0.553723790 C8 C 0.916861960 0.547007320 0.604086900 C9 C 1.051175320 0.592718270 0.634354390 C10 C 1.151577910 0.499712830 0.671256690 C11 C 1.122948000 0.357506470 0.679670520 C12 C 0.988004050 0.310745530 0.649355100 C13 C 0.885803000 0.412825860 0.610964830 C14 C 0.730186300 0.722402490 0.572981460 C15 C 0.595091560 0.703761400 0.524813350 C16 C 0.496216400 0.744094000 0.522814230 C17 C 0.527212220 0.804569850 0.568503350 C18 C 0.662955460 0.823645420 0.617122090 C19 C 0.763479220 0.779446700 0.617176000 C20 C 0.725720060 0.618656870 0.507870110 C21 C 0.592356430 0.640239370 0.484942740 C22 C 0.490098330 0.602090970 0.433679170 C23 C 0.515851500 0.540970870 0.403021640 C24 C 0.649822020 0.518926410 0.425831580 C25 C 0.754063180 0.560896970 0.480002570 C26 C 0.673678900 0.459665840 0.395791710 C27 C 0.571238910 0.417253800 0.341829520 C28 C 0.416158950 0.500445470 0.350968610 C29 C 0.691900830 0.882311880 0.661146750 C30 C 0.593215550 0.926935680 0.661845380 C31 C 0.431109180 0.847222080 0.568707310 C32 C 0.963136960 1.163386120 0.547117520 C33 C 1.063884510 1.264367600 0.562347230 C34 C 1.222132030 1.071793710 0.625661670 C35 C 0.961354800 0.172780960 0.657811240 C36 C 1.061736100 0.069707430 0.695834600 C37 C 1.220671390 0.258957520 0.716489220 H1 H 1.253772520 0.798650990 0.664644700 H2 H 0.785621190 0.960009890 0.523133170 H3 H 1.253295040 0.531404030 0.694506240 H4 H 0.784579400 0.379854880 0.587990320 H5 H 0.393955240 0.731231860 0.487117070 H6 H 0.865269210 0.792870710 0.653082390 H7 H 0.389042410 0.617188410 0.415531780 H8 H 0.854598780 0.545239840 0.497676830 H9 H 0.327511280 0.836938790 0.534245200 H10 H 0.792605050 0.896960710 0.697529160 H11 H 0.773023280 0.442805790 0.412388030 H12 H 0.313544190 0.512995310 0.330820120 H13 H 0.369614200 0.413863350 0.284955410 H14 H 0.392076610 0.934745790 0.612057620 H15 H 1.263094870 0.054401280 0.750631400 H16 H 1.323825080 0.284606290 0.740800700 H17 H 0.861264760 0.136899790 0.635460510 H18 H 1.265292860 1.275476730 0.614191000 H19 H 1.325189510 1.043991410 0.655945720 H20 H 0.863180110 1.201360970 0.516506070 N1 N 0.463101730 0.903789800 0.612263540 N2 N 0.443242110 0.443222050 0.323058400 N3 N 1.192836750 1.205501140 0.602942020 N4 N 1.190893970 0.125873420 0.723572530 O1 O 0.580458330 0.364256070 0.311669930 O2 O 0.606995980 0.979704010 0.698092260 O3 O 1.052606820 1.388447820 0.545455290 O4 O 1.050015000 -0.054113980 0.706642210 #END data_SH1_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 39.3098 _cell_length_b 29.1234 _cell_length_c 8.5101 _cell_angle_alpha 90.0 _cell_angle_beta 85.2371 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330584670 0.878554230 0.209163890 C2 C 0.304590740 0.913896660 0.159687680 C3 C 0.317465810 0.959915650 0.177334070 C4 C 0.298274190 0.996798040 0.139653690 C5 C 0.265514980 0.989575390 0.082921300 C6 C 0.252390170 0.943356830 0.064850460 C7 C 0.273604710 0.905668670 0.106153110 C8 C 0.359674460 0.909305330 0.256945890 C9 C 0.351196340 0.957104270 0.236878430 C10 C 0.373681160 0.990512350 0.272763020 C11 C 0.405509160 0.977904320 0.330023130 C12 C 0.414216410 0.929865690 0.350520680 C13 C 0.389649570 0.895994440 0.311048090 C14 C 0.316204770 0.846675400 0.341941770 C15 C 0.318965160 0.799315020 0.291955870 C16 C 0.307604040 0.765054960 0.392665120 C17 C 0.293037780 0.776340340 0.547134740 C18 C 0.290178420 0.823930530 0.598265760 C19 C 0.302521050 0.858738170 0.487709800 C20 C 0.341862740 0.844339850 0.078047960 C21 C 0.334675280 0.797884880 0.130362420 C22 C 0.342723960 0.761856630 0.031409480 C23 C 0.358231120 0.770402300 -0.123542030 C24 C 0.365541400 0.817065920 -0.177010330 C25 C 0.356572060 0.853815640 -0.068240710 C26 C 0.380561830 0.824962830 -0.327321010 C27 C 0.389665670 0.788839530 -0.437212790 C28 C 0.366905070 0.735253410 -0.228579700 C29 C 0.276032300 0.834485600 0.748122610 C30 C 0.263609880 0.800323890 0.859760120 C31 C 0.281139170 0.743066230 0.653882690 C32 C 0.220628840 0.936743450 0.009823740 C33 C 0.199153860 0.973815070 -0.031860700 C34 C 0.245015050 1.025630790 0.043054670 C35 C 0.445110930 0.918027730 0.406043090 C36 C 0.469877340 0.951244530 0.445941990 C37 C 0.429212810 1.010274340 0.368162110 H1 H 0.307362550 1.031705610 0.151850320 H2 H 0.264235090 0.870959050 0.093426800 H3 H 0.367923790 1.026657650 0.258732960 H4 H 0.395703850 0.859998320 0.325588940 H5 H 0.309384180 0.729214480 0.357982980 H6 H 0.300595380 0.894418260 0.523775830 H7 H 0.337589220 0.726646130 0.067854180 H8 H 0.361838010 0.888839920 -0.106066420 H9 H 0.282261290 0.706777640 0.625771750 H10 H 0.273787550 0.869795070 0.787348990 H11 H 0.386109970 0.859561930 -0.368283100 H12 H 0.362380690 0.699479140 -0.198678020 H13 H 0.387729770 0.718338490 -0.449820990 H14 H 0.258902320 0.730075400 0.875868270 H15 H 0.476166790 1.021372000 0.449439610 H16 H 0.424844840 1.046811500 0.356550960 H17 H 0.451840700 0.882374850 0.421726610 H18 H 0.199457400 1.044442360 -0.038936100 H19 H 0.252759690 1.061158080 0.052821830 H20 H 0.210622240 0.902486170 -0.004065280 N1 N 0.267555400 0.754670810 0.798447750 N2 N 0.381464930 0.744293250 -0.373653290 N3 N 0.214301530 1.017829370 -0.010011640 N4 N 0.458957440 0.997431720 0.421771110 O1 O 0.402931900 0.791666820 -0.571886580 O2 O 0.250717840 0.805534550 0.994220550 O3 O 0.170874670 0.972137870 -0.081320190 O4 O 0.497775510 0.944884600 0.495627260 #END data_SH1_00239 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0165 _cell_length_b 8.7851 _cell_length_c 48.7824 _cell_angle_alpha 90.0 _cell_angle_beta 79.3489 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448525620 0.743519680 0.599853220 C2 C 0.490692470 0.868531290 0.590377920 C3 C 0.528350780 0.820321010 0.565793360 C4 C 0.569427870 0.914937120 0.553826260 C5 C 0.574868780 1.061291240 0.565744430 C6 C 0.537117630 1.110591510 0.590485880 C7 C 0.494548520 1.006679400 0.602292740 C8 C 0.466128360 0.618787890 0.578055560 C9 C 0.513307320 0.667399060 0.558246830 C10 C 0.535795590 0.573073780 0.536955280 C11 C 0.512425780 0.426629250 0.534422620 C12 C 0.464941620 0.376930440 0.554281890 C13 C 0.442797900 0.480544010 0.576334080 C14 C 0.447556530 0.690144460 0.629875050 C15 C 0.393931750 0.710669620 0.646496680 C16 C 0.384030680 0.670271010 0.674011020 C17 C 0.426897440 0.607821450 0.686182770 C18 C 0.480971370 0.586824230 0.669581640 C19 C 0.489294520 0.631206390 0.640696870 C20 C 0.389724390 0.796657700 0.601104150 C21 C 0.358519520 0.775896630 0.628879570 C22 C 0.304863490 0.816095680 0.634627520 C23 C 0.279926680 0.878571090 0.613069710 C24 C 0.311077200 0.899793540 0.585065210 C25 C 0.367458280 0.855609990 0.580086870 C26 C 0.286532980 0.960416070 0.564339710 C27 C 0.230486670 1.005057830 0.568897570 C28 C 0.225791040 0.921245480 0.617718470 C29 C 0.522198610 0.526233550 0.681573870 C30 C 0.514693220 0.481420270 0.710278420 C31 C 0.419162860 0.564952860 0.713913680 C32 C 0.542754480 1.252557450 0.601863070 C33 C 0.584852910 1.357506030 0.590409310 C34 C 0.615670060 1.161620760 0.554503100 C35 C 0.442623900 0.234878270 0.551637870 C36 C 0.464091550 0.130218580 0.529835380 C37 C 0.533507670 0.326574990 0.513290120 H1 H 0.598244050 0.881427640 0.535355570 H2 H 0.466016450 1.041511960 0.620744840 H3 H 0.571230220 0.606883590 0.521804410 H4 H 0.407391960 0.445421700 0.591338770 H5 H 0.344114630 0.684540080 0.686946310 H6 H 0.529358900 0.616390600 0.627994930 H7 H 0.280534860 0.801654340 0.655316910 H8 H 0.391323020 0.870594700 0.559326920 H9 H 0.380224180 0.576561900 0.727802170 H10 H 0.562589280 0.510125530 0.669401600 H11 H 0.309352090 0.976685770 0.543426720 H12 H 0.199570440 0.909459120 0.637933720 H13 H 0.163714020 1.010709620 0.600640450 H14 H 0.454199390 0.475415070 0.745144770 H15 H 0.526402570 0.116934500 0.495867420 H16 H 0.568793650 0.354180160 0.497595990 H17 H 0.407283910 0.196784560 0.566306790 H18 H 0.649833520 1.371364420 0.557779710 H19 H 0.645553040 1.134314630 0.536098860 H20 H 0.514875200 1.290360510 0.620274030 N1 N 0.460228250 0.506493820 0.724813700 N2 N 0.203392100 0.979747420 0.597048250 N3 N 0.619823960 1.298604590 0.566152570 N4 N 0.510688230 0.189500210 0.511410410 O1 O 0.204633220 1.059410290 0.552327160 O2 O 0.547815880 0.427114610 0.723045940 O3 O 0.593751110 1.484824220 0.598597480 O4 O 0.447931090 0.002866940 0.525453340 #END data_SH1_00240 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.4932 _cell_length_b 13.1776 _cell_length_c 11.7445 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.952454620 0.828131370 0.308349080 C2 C 1.016247970 0.819736850 0.366101150 C3 C 1.024381480 0.900972760 0.447371030 C4 C 1.078228640 0.907872120 0.508664300 C5 C 1.126250100 0.834500300 0.491899870 C6 C 1.118392280 0.752525990 0.410255780 C7 C 1.060796740 0.748630660 0.347840300 C8 C 0.925034030 0.922830650 0.365315680 C9 C 0.968526620 0.964096700 0.446895790 C10 C 0.953360720 1.048986210 0.507603760 C11 C 0.894429820 1.096470080 0.489936610 C12 C 0.850419880 1.055366030 0.407970880 C13 C 0.868635320 0.965816770 0.346182190 C14 C 0.956474300 0.836787760 0.178331260 C15 C 0.922078560 0.755411430 0.125084980 C16 C 0.919549380 0.748707240 0.009111440 C17 C 0.951019380 0.822434790 -0.058871760 C18 C 0.985725410 0.904552780 -0.005875490 C19 C 0.986956220 0.908220390 0.116609300 C20 C 0.912071790 0.733148250 0.323658240 C21 C 0.894891170 0.691947040 0.214073620 C22 C 0.858771240 0.606824370 0.208049770 C23 C 0.838195480 0.559018460 0.310452820 C24 C 0.855301820 0.600055470 0.421050430 C25 C 0.893416250 0.689874620 0.422765920 C26 C 0.835132360 0.553159160 0.519705690 C27 C 0.797186530 0.463733330 0.519700770 C28 C 0.801581680 0.472725230 0.309378650 C29 C 1.016033370 0.975564130 -0.072503050 C30 C 1.015342010 0.973155250 -0.194490890 C31 C 0.950010010 0.819338220 -0.176557840 C32 C 1.165194560 0.681871050 0.394666070 C33 C 1.222822230 0.684509030 0.455977090 C34 C 1.181678430 0.837826400 0.551582060 C35 C 0.793467650 1.101935550 0.391521390 C36 C 0.774522850 1.191086910 0.452201640 C37 C 0.876659950 1.182505040 0.549006810 H1 H 1.085485630 0.968156890 0.570222310 H2 H 1.054114510 0.688024250 0.286594830 H3 H 0.985201080 1.081479280 0.569380790 H4 H 0.836412090 0.934093050 0.284699250 H5 H 0.894036670 0.688321480 -0.032964950 H6 H 1.012611440 0.968918860 0.157623260 H7 H 0.845225490 0.574373720 0.126805070 H8 H 0.906625650 0.721559150 0.504476070 H9 H 0.925316810 0.760870820 -0.223121200 H10 H 1.041989840 1.036985930 -0.033909920 H11 H 0.847601950 0.583083420 0.602454130 H12 H 0.786659950 0.437035670 0.230863300 H13 H 0.756099330 0.366134310 0.405450950 H14 H 0.979052720 0.886854730 -0.324537970 H15 H 0.808296930 1.288594850 0.574304280 H16 H 0.906517230 1.218224540 0.611632450 H17 H 0.760375720 1.071957470 0.330723110 H18 H 1.266508990 0.770812970 0.578168450 H19 H 1.191478050 0.896211310 0.614038410 H20 H 1.159816870 0.620559420 0.334117860 N1 N 0.980036730 0.889712760 -0.238384930 N2 N 0.782901450 0.429328340 0.407037270 N3 N 1.226057130 0.767792820 0.534077590 N4 N 0.820923550 1.225586200 0.530671190 O1 O 0.776764950 0.416123370 0.600777940 O2 O 1.040190760 1.031254970 -0.261615310 O3 O 1.267127130 0.626704610 0.449385420 O4 O 0.725802430 1.238401070 0.444829540 #END data_SH1_00241 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0662 _cell_length_b 21.7987 _cell_length_c 17.7838 _cell_angle_alpha 90.0 _cell_angle_beta 48.2161 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.584523630 0.170877520 0.152826320 C2 C 0.454312130 0.179148260 0.156967170 C3 C 0.479195970 0.143828050 0.078131990 C4 C 0.376342030 0.144634260 0.068141840 C5 C 0.244541970 0.180506560 0.135913080 C6 C 0.218737790 0.216169790 0.215443380 C7 C 0.330498950 0.213760470 0.222769730 C8 C 0.686408920 0.127067380 0.063212540 C9 C 0.621311660 0.111933930 0.020727030 C10 C 0.694047290 0.073331770 -0.060187020 C11 C 0.834354260 0.048129650 -0.102320520 C12 C 0.900555770 0.063155240 -0.059959220 C13 C 0.819459000 0.104042730 0.025258420 C14 C 0.660278570 0.231451680 0.139921630 C15 C 0.656424470 0.240094760 0.222190610 C16 C 0.718060910 0.291384220 0.225551830 C17 C 0.786095720 0.336227750 0.147457940 C18 C 0.790400500 0.327836390 0.064417150 C19 C 0.723890330 0.273022060 0.064385240 C20 C 0.537053660 0.145844140 0.251225220 C21 C 0.580964740 0.187675390 0.290347800 C22 C 0.549361120 0.174198700 0.377925560 C23 C 0.472881160 0.118680950 0.430349370 C24 C 0.428342780 0.076358320 0.391427260 C25 C 0.464282070 0.092676120 0.298876500 C26 C 0.354303120 0.022717770 0.442797590 C27 C 0.317566740 0.005702900 0.534994630 C28 C 0.438025610 0.102746770 0.519284000 C29 C 0.856574840 0.371545520 -0.010834310 C30 C 0.923316840 0.426377720 -0.012085550 C31 C 0.850187120 0.388971550 0.147048790 C32 C 0.090724400 0.250761940 0.280669920 C33 C -0.021729330 0.253733000 0.274553720 C34 C 0.136776040 0.183014360 0.129269800 C35 C 1.036486780 0.038492530 -0.101333310 C36 C 1.118825940 -0.002269130 -0.186122210 C37 C 0.912810310 0.008835660 -0.184177720 H1 H 0.392397620 0.118511410 0.009562930 H2 H 0.313138850 0.240060630 0.281623550 H3 H 0.647539020 0.061242330 -0.093491100 H4 H 0.867113870 0.115766990 0.057844260 H5 H 0.716619500 0.298962370 0.286521100 H6 H 0.726040390 0.265988660 0.003060390 H7 H 0.581133940 0.204849410 0.408894170 H8 H 0.431950110 0.061663310 0.268712950 H9 H 0.852034490 0.398944910 0.205903480 H10 H 0.860383350 0.365740460 -0.072977870 H11 H 0.320657560 -0.009095290 0.414479720 H12 H 0.466944230 0.131547150 0.553674920 H13 H 0.340881320 0.038922910 0.632118870 H14 H 0.960099360 0.468886870 0.072910060 H15 H 1.101287630 -0.042938170 -0.282237230 H16 H 0.871855130 -0.004812890 -0.220470550 H17 H 1.086733560 0.049380400 -0.070376680 H18 H -0.064492930 0.218722380 0.188627870 H19 H 0.146851660 0.157912010 0.072365320 H20 H 0.070435200 0.277469130 0.340122770 N1 N 0.913431660 0.430384760 0.072600650 N2 N 0.365974720 0.050224710 0.567015780 N3 N 0.013857660 0.217155150 0.194047660 N4 N 1.044580960 -0.014199330 -0.222263460 O1 O 0.252989610 -0.040104620 0.586562260 O2 O 0.984437040 0.467864760 -0.074042140 O3 O -0.138342030 0.282460650 0.327544500 O4 O 1.238884990 -0.026665110 -0.228724960 #END data_SH1_00242 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.6249 _cell_length_b 12.5707 _cell_length_c 19.4684 _cell_angle_alpha 90.0 _cell_angle_beta 111.26 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809629370 0.772070310 0.551149890 C2 C 0.907490700 0.719936760 0.558333680 C3 C 0.906160450 0.608183420 0.575289320 C4 C 0.986418470 0.546328430 0.584082910 C5 C 1.071335010 0.592733200 0.576433690 C6 C 1.073205620 0.705152730 0.559369850 C7 C 0.986775430 0.766852020 0.550637470 C8 C 0.752284360 0.678157770 0.565815370 C9 C 0.811120250 0.582598960 0.579865800 C10 C 0.773949130 0.489133540 0.594311020 C11 C 0.676881780 0.486552250 0.595414210 C12 C 0.617236560 0.582415100 0.581324410 C13 C 0.659801020 0.678839940 0.566399040 C14 C 0.821101320 0.865316030 0.604438360 C15 C 0.780092670 0.961142570 0.564029880 C16 C 0.782573380 1.054105680 0.600994900 C17 C 0.825814670 1.055892290 0.679569040 C18 C 0.867227530 0.959754000 0.720608670 C19 C 0.862783340 0.863886420 0.679071340 C20 C 0.757658370 0.824874090 0.476002040 C21 C 0.741247490 0.936379660 0.485383620 C22 C 0.695734630 0.998749960 0.425175040 C23 C 0.664616810 0.953131980 0.353160890 C24 C 0.680883280 0.840965960 0.343292250 C25 C 0.729133700 0.778694620 0.408492920 C26 C 0.650467480 0.797585700 0.273303090 C27 C 0.602348830 0.858284750 0.207776160 C28 C 0.618239680 1.012520040 0.290315480 C29 C 0.908927060 0.962351890 0.796700020 C30 C 0.914032940 1.056984910 0.838983680 C31 C 0.830302020 1.147715610 0.719788080 C32 C 1.155823830 0.749302260 0.552087690 C33 C 1.242513940 0.689183350 0.560582470 C34 C 1.154584150 0.533899240 0.584756990 C35 C 0.523313620 0.579041540 0.582518080 C36 C 0.479713380 0.483847030 0.597266750 C37 C 0.635581460 0.394190620 0.609723090 H1 H 0.987277740 0.462195020 0.596835080 H2 H 0.986838540 0.850819840 0.537897370 H3 H 0.816639030 0.416258430 0.605040750 H4 H 0.616403430 0.751113540 0.555768080 H5 H 0.752283350 1.127168700 0.571937610 H6 H 0.893308210 0.791419690 0.708744900 H7 H 0.682542820 1.082711520 0.430734750 H8 H 0.741873210 0.694900240 0.402198670 H9 H 0.801269330 1.222898610 0.693753350 H10 H 0.939949100 0.891242240 0.827771570 H11 H 0.662220820 0.714192490 0.265349060 H12 H 0.603170860 1.096598000 0.292519200 H13 H 0.555854430 1.011622880 0.177521640 H14 H 0.874385960 1.214705650 0.822692780 H15 H 0.514421950 0.326067070 0.620945840 H16 H 0.674732680 0.319163630 0.620814230 H17 H 0.478309450 0.649937080 0.572104970 H18 H 1.294089450 0.535941330 0.583447140 H19 H 1.159606350 0.449685290 0.597489700 H20 H 1.157977860 0.832888900 0.539392180 N1 N 0.871410070 1.147085610 0.793680380 N2 N 0.589761740 0.967524090 0.223251280 N3 N 1.233433380 0.579637280 0.577258070 N4 N 0.544081890 0.394072420 0.610404370 O1 O 0.572476250 0.828788980 0.143612890 O2 O 0.948839340 1.068721290 0.905802360 O3 O 1.319199720 0.719371760 0.555453960 O4 O 0.398112470 0.471424370 0.599749440 #END data_SH1_00243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.2686 _cell_length_b 17.2686 _cell_length_c 17.2686 _cell_angle_alpha 89.5863 _cell_angle_beta 89.5863 _cell_angle_gamma 89.5863 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.509032320 0.292713780 0.095790520 C2 C 0.492953860 0.300337310 0.008827080 C3 C 0.453780490 0.372764890 -0.007571830 C4 C 0.433898360 0.391334140 -0.081875270 C5 C 0.452032320 0.338843640 -0.143002800 C6 C 0.491454340 0.265843270 -0.126936410 C7 C 0.511152360 0.249015330 -0.047690220 C8 C 0.474856740 0.368516670 0.127293590 C9 C 0.442703560 0.414515820 0.064968240 C10 C 0.409138260 0.484671120 0.080292260 C11 C 0.406073530 0.512124990 0.158060920 C12 C 0.438314390 0.466144630 0.221085940 C13 C 0.473028020 0.392646660 0.201884930 C14 C 0.473154500 0.220226340 0.132757070 C15 C 0.532482360 0.172926060 0.168499180 C16 C 0.513049730 0.105273720 0.204964290 C17 C 0.433972380 0.081726220 0.207505970 C18 C 0.373946340 0.129039300 0.171664540 C19 C 0.397440540 0.199779150 0.133971490 C20 C 0.595175440 0.281769330 0.114266490 C21 C 0.607200520 0.210609450 0.157174370 C22 C 0.680088810 0.189514660 0.179645480 C23 C 0.744080720 0.238109410 0.160489350 C24 C 0.732420520 0.309814670 0.117318940 C25 C 0.654505190 0.329425670 0.095013770 C26 C 0.794797410 0.356453250 0.099057310 C27 C 0.872739350 0.337898930 0.120746470 C28 C 0.819059340 0.219594090 0.181740140 C29 C 0.297534960 0.105704880 0.174463860 C30 C 0.273048380 0.035507740 0.211695240 C31 C 0.411030500 0.013849280 0.243627260 C32 C 0.508738810 0.215416740 -0.186561710 C33 C 0.489596110 0.231155840 -0.265768310 C34 C 0.433265010 0.354668460 -0.219238250 C35 C 0.435048870 0.493274960 0.296195350 C36 C 0.400740820 0.566254330 0.316423920 C37 C 0.372802170 0.582665350 0.176883250 H1 H 0.404447350 0.445366710 -0.095719350 H2 H 0.540572280 0.194845350 -0.034617780 H3 H 0.384570480 0.520330300 0.034516300 H4 H 0.497366940 0.357563110 0.248137900 H5 H 0.556513280 0.068707610 0.232253270 H6 H 0.353469190 0.235800700 0.106918500 H7 H 0.690664130 0.136362530 0.211918870 H8 H 0.644704400 0.382688320 0.062796990 H9 H 0.451847670 -0.024880150 0.271806030 H10 H 0.252412090 0.140497640 0.147975680 H11 H 0.786751850 0.409940480 0.066944970 H12 H 0.833049420 0.167327420 0.213972950 H13 H 0.932897340 0.252369620 0.178720900 H14 H 0.319936700 -0.056689690 0.271716900 H15 H 0.346239380 0.658790290 0.263810180 H16 H 0.347392550 0.620651270 0.133625040 H17 H 0.458872290 0.459507420 0.343525370 H18 H 0.437062270 0.316284210 -0.331257490 H19 H 0.403879630 0.407647150 -0.236448040 H20 H 0.538069610 0.160936790 -0.175231780 N1 N 0.336219310 -0.006875180 0.245136770 N2 N 0.878168090 0.266388650 0.162927490 N3 N 0.451025600 0.304219300 -0.275581560 N4 N 0.370731840 0.607052450 0.250549450 O1 O 0.931905660 0.374345240 0.107935450 O2 O 0.207772720 0.009204550 0.217755880 O3 O 0.501865410 0.191310480 -0.322801730 O4 O 0.394572610 0.595946030 0.380198630 #END data_SH1_00244 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.33 _cell_length_b 15.1637 _cell_length_c 25.5766 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730092000 0.330137440 0.093838230 C2 C 0.740435580 0.270610920 0.141748480 C3 C 0.810145590 0.287823230 0.166061480 C4 C 0.830495310 0.241787460 0.209590290 C5 C 0.782560780 0.176762400 0.230813540 C6 C 0.712313070 0.159083670 0.206554920 C7 C 0.693444390 0.209379630 0.160772880 C8 C 0.801336110 0.383171380 0.093390570 C9 C 0.847435040 0.356751780 0.136452490 C10 C 0.913856020 0.395883380 0.143398400 C11 C 0.937314510 0.462847430 0.107930540 C12 C 0.891209510 0.489777500 0.064500210 C13 C 0.821741810 0.446510840 0.058895760 C14 C 0.716871200 0.278591060 0.043123140 C15 C 0.648253960 0.304408320 0.019916030 C16 C 0.625725920 0.266391580 -0.025732070 C17 C 0.670316110 0.201201340 -0.050264030 C18 C 0.739446930 0.174890840 -0.027135580 C19 C 0.760700610 0.216917690 0.020980520 C20 C 0.661712410 0.388168290 0.097101200 C21 C 0.614476900 0.371503960 0.052969630 C22 C 0.550212150 0.416386510 0.048161690 C23 C 0.530117870 0.479652060 0.086923470 C24 C 0.577384160 0.496773840 0.131446690 C25 C 0.644491510 0.447759330 0.134696800 C26 C 0.557401260 0.558175840 0.168769430 C27 C 0.490846050 0.607580420 0.166203440 C28 C 0.465732370 0.526941430 0.084028170 C29 C 0.782219940 0.111696190 -0.051216270 C30 C 0.761978990 0.069144230 -0.099098960 C31 C 0.650212210 0.160595100 -0.096485850 C32 C 0.666302510 0.095960510 0.227421270 C33 C 0.684133870 0.045253970 0.272947000 C34 C 0.800367480 0.128229750 0.274777370 C35 C 0.914447480 0.554703010 0.030379060 C36 C 0.983385840 0.598499750 0.035324660 C37 C 1.003980160 0.504650290 0.113097870 H1 H 0.882558020 0.253468920 0.228584800 H2 H 0.641272450 0.197092370 0.142160760 H3 H 0.949501790 0.377231040 0.175429760 H4 H 0.786630640 0.465735340 0.026733960 H5 H 0.574420700 0.284621940 -0.043956800 H6 H 0.812078690 0.198123680 0.038800400 H7 H 0.513774840 0.405084150 0.015388440 H8 H 0.680427860 0.459664990 0.167626750 H9 H 0.599655380 0.176159860 -0.116416780 H10 H 0.833768820 0.091647090 -0.034329110 H11 H 0.592185700 0.571415030 0.202059610 H12 H 0.427297950 0.518403070 0.052234010 H13 H 0.400932790 0.620381780 0.118630760 H14 H 0.678080970 0.070069910 -0.152554310 H15 H 1.073574730 0.597699150 0.083231480 H16 H 1.041765650 0.488735240 0.144288340 H17 H 0.880551950 0.575231890 -0.002071890 H18 H 0.767704720 0.032222050 0.326110480 H19 H 0.851542100 0.137067740 0.295336050 H20 H 0.613898030 0.082293550 0.209669050 N1 N 0.693237480 0.099476670 -0.118702480 N2 N 0.448203340 0.586049500 0.121061230 N3 N 0.754216430 0.067461980 0.293893480 N4 N 1.024649890 0.567438990 0.079154410 O1 O 0.467674040 0.663049510 0.196617060 O2 O 0.795069600 0.012881460 -0.123737740 O3 O 0.648125530 -0.011760210 0.294713220 O4 O 1.009474920 0.656289070 0.007783710 #END data_SH1_00245 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.3637 _cell_length_b 31.327 _cell_length_c 9.5293 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.559919330 0.123125540 0.443228880 C2 C 0.603154560 0.095017780 0.532506220 C3 C 0.595210040 0.050614940 0.495577360 C4 C 0.629413770 0.019956670 0.562734010 C5 C 0.672913500 0.032059140 0.669314600 C6 C 0.681161850 0.076687150 0.707037240 C7 C 0.644012590 0.107747830 0.633150810 C8 C 0.526440680 0.090032360 0.351389210 C9 C 0.548238700 0.047562330 0.384667020 C10 C 0.524408280 0.013133130 0.314784200 C11 C 0.477975570 0.019393100 0.208986710 C12 C 0.455811040 0.062044890 0.174930740 C13 C 0.482398760 0.097246580 0.251591760 C14 C 0.514940380 0.150420880 0.530881480 C15 C 0.523590010 0.195140650 0.499268470 C16 C 0.488070430 0.225183220 0.566000380 C17 C 0.442492500 0.212123260 0.666840670 C18 C 0.433523610 0.167170970 0.699188480 C19 C 0.472127970 0.136787560 0.626012730 C20 C 0.595158120 0.157032490 0.358151950 C21 C 0.572711720 0.199189370 0.393503900 C22 C 0.597886920 0.234235660 0.329559900 C23 C 0.646373760 0.228930400 0.227912910 C24 C 0.669200820 0.186599570 0.191797430 C25 C 0.641126240 0.150718770 0.262131520 C26 C 0.716184050 0.181817680 0.093221910 C27 C 0.744690720 0.217137400 0.022149980 C28 C 0.673534560 0.263265520 0.159994870 C29 C 0.389249890 0.154865070 0.797016340 C30 C 0.350407770 0.184632190 0.870896850 C31 C 0.405261720 0.241149660 0.737473350 C32 C 0.723411740 0.088063000 0.810421560 C33 C 0.760784950 0.057611600 0.885093640 C34 C 0.708732320 0.002378050 0.740672100 C35 C 0.410830700 0.067754160 0.072277860 C36 C 0.383827890 0.033119890 -0.005111100 C37 C 0.452248690 -0.014286620 0.134989270 H1 H 0.624318970 -0.013611790 0.536945070 H2 H 0.649541430 0.141181940 0.659880480 H3 H 0.539994250 -0.019091570 0.337804400 H4 H 0.466434160 0.129284560 0.227616760 H5 H 0.493657430 0.258972570 0.544142880 H6 H 0.466098550 0.103123850 0.648792410 H7 H 0.581852580 0.266242490 0.354255440 H8 H 0.657552730 0.118907200 0.236518300 H9 H 0.408778060 0.275243030 0.719915470 H10 H 0.382199880 0.121490730 0.821851180 H11 H 0.733512040 0.150453450 0.065583900 H12 H 0.659420850 0.295905300 0.180431630 H13 H 0.738712550 0.282667360 0.015599260 H14 H 0.335685610 0.249441750 0.883064900 H15 H 0.390042130 -0.032318760 -0.017675490 H16 H 0.465999620 -0.047103760 0.153505210 H17 H 0.394012660 0.099364370 0.046125750 H18 H 0.775337280 -0.007285970 0.892210110 H19 H 0.705617330 -0.031534880 0.719358990 H20 H 0.729910450 0.121188040 0.839292930 N1 N 0.362750390 0.227960780 0.831816290 N2 N 0.719079100 0.257336520 0.064823060 N3 N 0.749292730 0.014669930 0.840482390 N4 N 0.408637150 -0.007462800 0.035990400 O1 O 0.786194720 0.216788830 -0.066065010 O2 O 0.310094720 0.177538300 0.958806850 O3 O 0.799299820 0.063874150 0.977623710 O4 O 0.344122440 0.034299490 -0.097306700 #END data_SH1_00246 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 50.3802 _cell_length_b 8.7287 _cell_length_c 24.4672 _cell_angle_alpha 90.0 _cell_angle_beta 98.4374 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355165770 1.043458020 0.807425110 C2 C 0.334049590 1.168062370 0.790873300 C3 C 0.315467020 1.119513170 0.743370940 C4 C 0.294945920 1.213746290 0.721687500 C5 C 0.292002220 1.360049570 0.746208800 C6 C 0.310627590 1.409684270 0.794026570 C7 C 0.331900950 1.306157510 0.815297140 C8 C 0.346656890 0.918587110 0.764302960 C9 C 0.323185750 0.966747170 0.727103180 C10 C 0.312201270 0.872227090 0.685321860 C11 C 0.324035810 0.726013910 0.678700970 C12 C 0.347660430 0.676770410 0.715983230 C13 C 0.358461590 0.780587720 0.759322660 C14 C 0.384027370 1.099351980 0.807433750 C15 C 0.399601670 1.078001340 0.861361270 C16 C 0.425982490 1.120360010 0.870526760 C17 C 0.438014220 1.185632710 0.826589860 C18 C 0.422464030 1.207456910 0.772203480 C19 C 0.394751920 1.160960390 0.764688240 C20 C 0.355925520 0.987857890 0.867098530 C21 C 0.382393700 1.009734800 0.897896760 C22 C 0.387513170 0.967750370 0.952206090 C23 C 0.366595470 0.902343380 0.978230180 C24 C 0.339906960 0.879976350 0.947493870 C25 C 0.335550180 0.926087210 0.890387710 C26 C 0.319790710 0.816547570 0.973096110 C27 C 0.323744560 0.769979570 1.029878310 C28 C 0.370651370 0.857829180 1.033068600 C29 C 0.434311630 1.270766170 0.729935550 C30 C 0.461855470 1.317736820 0.736628580 C31 C 0.464622760 1.230511910 0.833541660 C32 C 0.307597740 1.551611420 0.817455040 C33 C 0.286557550 1.656185230 0.796867590 C34 C 0.271612090 1.460013720 0.725971910 C35 C 0.358963200 0.534928750 0.709209040 C36 C 0.348499860 0.430075310 0.666331450 C37 C 0.313758570 0.625779630 0.637152570 H1 H 0.280721050 1.179978320 0.686030840 H2 H 0.345980120 1.341235660 0.850939780 H3 H 0.294576860 0.905696000 0.656829310 H4 H 0.376075050 0.745810040 0.787518240 H5 H 0.438115840 1.105539270 0.910651420 H6 H 0.382842840 1.176379550 0.724408010 H7 H 0.407220550 0.982977560 0.976248880 H8 H 0.315773230 0.910254520 0.866814560 H9 H 0.477681350 1.218449050 0.872640070 H10 H 0.422916610 1.287491530 0.689302020 H11 H 0.299856800 0.799410040 0.950593860 H12 H 0.389887300 0.870303680 1.059050780 H13 H 0.353753400 0.764357440 1.096681030 H14 H 0.494922930 1.324155510 0.796937140 H15 H 0.317641780 0.416236090 0.601342450 H16 H 0.296222300 0.653060830 0.607539890 H17 H 0.376547850 0.497174720 0.736730080 H18 H 0.254328610 1.669456590 0.734766110 H19 H 0.256847320 1.432436730 0.690518720 H20 H 0.321349160 1.589657160 0.853053660 N1 N 0.475418540 1.291596240 0.791474320 N2 N 0.350604400 0.796620410 1.056490550 N3 N 0.269324350 1.596967200 0.749862080 N4 N 0.325301060 0.488917760 0.631898440 O1 O 0.307613130 0.713135010 1.056676850 O2 O 0.474383260 1.374559400 0.702574840 O3 O 0.281933480 1.783425390 0.814037550 O4 O 0.356728590 0.302887720 0.656414060 #END data_SH1_00247 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2516 _cell_length_b 17.4445 _cell_length_c 14.0731 _cell_angle_alpha 90.0 _cell_angle_beta 96.2853 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781181160 0.899206440 0.458016070 C2 C 0.712565650 0.831642220 0.460027850 C3 C 0.617221050 0.856258720 0.429497090 C4 C 0.544595680 0.804876470 0.425972750 C5 C 0.563506110 0.726947480 0.452588850 C6 C 0.659289590 0.701754760 0.483386200 C7 C 0.733296770 0.758118750 0.485841390 C8 C 0.714837710 0.965025990 0.423081230 C9 C 0.618612860 0.937932780 0.406867310 C10 C 0.547708940 0.987462790 0.375379610 C11 C 0.569290340 1.065916660 0.358654340 C12 C 0.665973620 1.093595900 0.374817960 C13 C 0.738086660 1.039118800 0.408007190 C14 C 0.837612300 0.915063950 0.555177460 C15 C 0.937680910 0.910448070 0.547264650 C16 C 1.001083840 0.922698560 0.625833000 C17 C 0.967879290 0.940045180 0.715507870 C18 C 0.867265790 0.944791010 0.724011100 C19 C 0.803390340 0.931398960 0.639120190 C20 C 0.859710580 0.885072700 0.393771710 C21 C 0.951212640 0.892080600 0.448431080 C22 C 1.031337420 0.881634080 0.404884850 C23 C 1.024046270 0.863794510 0.305325530 C24 C 0.932193540 0.856652090 0.249853470 C25 C 0.849949770 0.868210040 0.299089130 C26 C 0.925923580 0.839346830 0.153472920 C27 C 1.006960890 0.827641090 0.103248270 C28 C 1.102773570 0.852619990 0.257619390 C29 C 0.835856560 0.961633750 0.811193870 C30 C 0.898341000 0.975128370 0.896443720 C31 C 1.028870730 0.952975710 0.797307230 C32 C 0.676830140 0.626151160 0.509019700 C33 C 0.604110970 0.569248150 0.507040170 C34 C 0.492730940 0.672534310 0.450387830 C35 C 0.686108080 1.169688530 0.358390080 C36 C 0.615301490 1.224739240 0.325365880 C37 C 0.500343190 1.118528820 0.326785120 H1 H 0.472359260 0.821915980 0.403295680 H2 H 0.805167280 0.740369650 0.508619310 H3 H 0.474860510 0.968549430 0.362653240 H4 H 0.810592870 1.058728490 0.420456030 H5 H 1.076605370 0.919560210 0.621784740 H6 H 0.728105740 0.934692380 0.644103230 H7 H 1.100901870 0.886580410 0.444338810 H8 H 0.780856550 0.863119610 0.258867350 H9 H 1.104876610 0.950602350 0.797517210 H10 H 0.761121810 0.965306770 0.818293140 H11 H 0.857905180 0.833899620 0.111532340 H12 H 1.173919730 0.856828220 0.293320580 H13 H 1.151866600 0.827783790 0.129550860 H14 H 1.040845030 0.978573260 0.940279610 H15 H 0.471718360 1.230133950 0.288309650 H16 H 0.426517110 1.102915270 0.312900370 H17 H 0.757829210 1.190876190 0.370196880 H18 H 0.460279440 0.560146840 0.473996660 H19 H 0.419405570 0.686248700 0.428374990 H20 H 0.747861190 0.606805530 0.532041630 N1 N 0.995664140 0.969189870 0.880725710 N2 N 1.093824030 0.835884220 0.163913050 N3 N 0.512556250 0.599618770 0.475826310 N4 N 0.522670870 1.191989710 0.311639250 O1 O 1.010024750 0.812229720 0.018948230 O2 O 0.878864670 0.990321040 0.976739950 O3 O 0.611155710 0.501343500 0.527900430 O4 O 0.624666810 1.292853340 0.308525330 #END data_SH1_00248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.3244 _cell_length_b 12.306 _cell_length_c 21.2303 _cell_angle_alpha 113.2256 _cell_angle_beta 50.7204 _cell_angle_gamma 141.1691 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.883840650 0.328422610 0.294164660 C2 C 1.086079820 0.501036040 0.229675040 C3 C 1.075205810 0.536001320 0.177876860 C4 C 1.239682580 0.683890740 0.116038150 C5 C 1.421782370 0.803242190 0.102993470 C6 C 1.433844030 0.768919360 0.154884510 C7 C 1.256368170 0.611300290 0.219182760 C8 C 0.756338850 0.268563120 0.273657760 C9 C 0.873292960 0.393656970 0.204812320 C10 C 0.788293400 0.365674240 0.176256650 C11 C 0.583775190 0.212481010 0.214796440 C12 C 0.465138890 0.086000380 0.284115190 C13 C 0.561700300 0.121545630 0.311843130 C14 C 0.871841190 0.191128840 0.289249460 C15 C 0.809068100 0.142554890 0.367944930 C16 C 0.788559340 0.021403960 0.377262380 C17 C 0.829427980 -0.056622360 0.308926100 C18 C 0.892656670 -0.008386250 0.229537560 C19 C 0.912015750 0.119887600 0.222932060 C20 C 0.821145360 0.353006200 0.384077060 C21 C 0.778032010 0.241682750 0.426010430 C22 C 0.719181280 0.243013980 0.507072600 C23 C 0.700664930 0.354818130 0.549913080 C24 C 0.743800250 0.467216870 0.508111960 C25 C 0.805227490 0.460922010 0.422706780 C26 C 0.725418250 0.575020990 0.550172600 C27 C 0.664512880 0.583086690 0.635153860 C28 C 0.641745680 0.361478340 0.631944760 C29 C 0.931844650 -0.084753730 0.163754100 C30 C 0.913431020 -0.212608420 0.169143750 C31 C 0.811094370 -0.179922650 0.314875230 C32 C 1.610937570 0.885356320 0.141719350 C33 C 1.789072250 1.042856280 0.078052310 C34 C 1.592767660 0.954858330 0.041338560 C35 C 0.267186750 -0.061927550 0.321000560 C36 C 0.168532420 -0.099529000 0.294271550 C37 C 0.490162730 0.177577480 0.188448160 H1 H 1.235412580 0.713165990 0.076279460 H2 H 1.262571810 0.583555380 0.258490270 H3 H 0.872897790 0.457616920 0.124647140 H4 H 0.475561220 0.028675040 0.363459180 H5 H 0.741637070 -0.017326810 0.435719910 H6 H 0.959025400 0.157486130 0.164197090 H7 H 0.685920120 0.160651850 0.539971510 H8 H 0.838001190 0.543825450 0.390534610 H9 H 0.764841960 -0.223548290 0.371630780 H10 H 0.978977850 -0.049782200 0.104406150 H11 H 0.757165280 0.659189740 0.519636380 H12 H 0.606671050 0.282283530 0.667846130 H13 H 0.582382820 0.471974970 0.730787980 H14 H 0.836707740 -0.341389600 0.254483660 H15 H 0.230191370 0.007886090 0.206152230 H16 H 0.567156720 0.264601130 0.137273870 H17 H 0.177568010 -0.156885310 0.372630910 H18 H 1.886566500 1.175539130 -0.014846810 H19 H 1.597255780 0.990769180 -0.000161810 H20 H 1.621513860 0.861052350 0.179990710 N1 N 0.850514580 -0.251189470 0.249572840 N2 N 0.625614780 0.467922950 0.670703520 N3 N 1.762044310 1.064793250 0.030463120 N4 N 0.297547760 0.032417320 0.225866550 O1 O 0.643236830 0.672505370 0.678336270 O2 O 0.943810850 -0.288302310 0.115623710 O3 O 1.952673450 1.154522810 0.060781830 O4 O -0.004139530 -0.224912440 0.321868000 #END data_SH1_00249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2705 _cell_length_b 11.8379 _cell_length_c 44.6639 _cell_angle_alpha 90.0 _cell_angle_beta 30.881 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215354250 0.091099240 0.864852110 C2 C 0.379374120 0.035780560 0.841427010 C3 C 0.297192280 -0.041966010 0.883941890 C4 C 0.418122220 -0.100659430 0.871900330 C5 C 0.625578950 -0.084681070 0.817197510 C6 C 0.709348980 -0.006577140 0.774193320 C7 C 0.575636510 0.053193690 0.788999520 C8 C 0.030755340 0.036642640 0.925279030 C9 C 0.083722460 -0.041443990 0.935285720 C10 C -0.059100820 -0.099494410 0.986681110 C11 C -0.260382270 -0.082524180 1.030284370 C12 C -0.314797220 -0.004068010 1.020519560 C13 C -0.158799120 0.055013090 0.965649970 C14 C 0.215071210 0.220427480 0.866963600 C15 C 0.233890360 0.269474180 0.832682130 C16 C 0.236873110 0.384167510 0.828592910 C17 C 0.221290560 0.454982140 0.858337710 C18 C 0.202296720 0.406217380 0.892924880 C19 C 0.199927250 0.284927540 0.895828670 C20 C 0.236266900 0.071535960 0.825724030 C21 C 0.246876540 0.178302840 0.807427890 C22 C 0.265912110 0.180349480 0.772132860 C23 C 0.275240770 0.076598400 0.753510450 C24 C 0.264650360 -0.031180650 0.771750660 C25 C 0.244597550 -0.028738730 0.808943780 C26 C 0.273848540 -0.131173010 0.753459150 C27 C 0.293806990 -0.135292820 0.716446260 C28 C 0.294513450 0.073683370 0.717782050 C29 C 0.187289090 0.475562250 0.921562590 C30 C 0.189387430 0.596417600 0.919183370 C31 C 0.223452270 0.571539530 0.855727050 C32 C 0.910469000 0.008279660 0.721351310 C33 C 1.045833790 -0.050434450 0.705840450 C34 C 0.754789510 -0.141834650 0.802714740 C35 C -0.510172230 0.011734630 1.063034860 C36 C -0.667426930 -0.046285160 1.117899180 C37 C -0.410906190 -0.139004840 1.083079730 H1 H 0.360073990 -0.159549960 0.903090810 H2 H 0.635470620 0.111784110 0.757462110 H3 H -0.023183550 -0.158624760 0.995268880 H4 H -0.196601280 0.113862770 0.957600220 H5 H 0.250880160 0.423106240 0.803123920 H6 H 0.185880700 0.247057020 0.921412940 H7 H 0.274202770 0.259417290 0.757780060 H8 H 0.236447760 -0.108303780 0.822987810 H9 H 0.237072520 0.615015920 0.831003230 H10 H 0.173082560 0.440125210 0.947422540 H11 H 0.266102290 -0.211848500 0.766783340 H12 H 0.303506050 0.149895500 0.702117850 H13 H 0.317092080 -0.026500670 0.674750920 H14 H 0.210258420 0.721394510 0.881997370 H15 H -0.708291850 -0.163119660 1.161859530 H16 H -0.383802000 -0.198943830 1.094034910 H17 H -0.552251320 0.069930260 1.056206010 H18 H 1.042855360 -0.167365970 0.740688050 H19 H 0.705239220 -0.201587620 0.832106240 H20 H 0.974325560 0.066201710 0.689039850 N1 N 0.208530110 0.636094810 0.884154970 N2 N 0.302947290 -0.025159250 0.700927140 N3 N 0.949299360 -0.125143670 0.750929940 N4 N -0.598986190 -0.121399600 1.123308560 O1 O 0.303396620 -0.217887080 0.697659290 O2 O 0.177311630 0.665660280 0.942465860 O3 O 1.224848150 -0.044182000 0.660838140 O4 O -0.843926470 -0.039174680 1.158402070 #END data_SH1_00250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.709 _cell_length_b 8.8659 _cell_length_c 38.385 _cell_angle_alpha 90.0 _cell_angle_beta 75.5001 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400881700 0.778074800 0.895620650 C2 C 0.404848160 0.648495200 0.921792580 C3 C 0.333582220 0.688615380 0.957761240 C4 C 0.324747530 0.588868270 0.985395080 C5 C 0.386232280 0.445192860 0.978507140 C6 C 0.458120900 0.404026750 0.942374380 C7 C 0.464516450 0.513108660 0.914201100 C8 C 0.319749210 0.896461220 0.920484960 C9 C 0.281465980 0.840449070 0.956960200 C10 C 0.208235600 0.928298920 0.983603600 C11 C 0.169919080 1.075338990 0.975179360 C12 C 0.208089840 1.132467300 0.938528820 C13 C 0.285240840 1.035499880 0.911445080 C14 C 0.535091900 0.835367260 0.875890700 C15 C 0.552807590 0.823185210 0.837424460 C16 C 0.666200990 0.868222320 0.814666200 C17 C 0.766726950 0.927228760 0.829110680 C18 C 0.749582300 0.939833100 0.867796960 C19 C 0.628333480 0.890822500 0.890614040 C20 C 0.343836290 0.731933390 0.864313590 C21 C 0.435696970 0.759843880 0.830335330 C22 C 0.404395020 0.726613390 0.798817050 C23 C 0.280698700 0.664305970 0.799686420 C24 C 0.187748100 0.635911360 0.833783250 C25 C 0.225421530 0.672906690 0.866222700 C26 C 0.068219950 0.575516870 0.834322990 C27 C 0.029009310 0.537971240 0.802326350 C28 C 0.243934230 0.628517030 0.768622840 C29 C 0.847551680 0.997148510 0.881505960 C30 C 0.968860520 1.046472440 0.859228380 C31 C 0.883405010 0.974510950 0.807338140 C32 C 0.517317700 0.264594240 0.935996780 C33 C 0.512025210 0.154588160 0.963684950 C34 C 0.380451140 0.339926800 1.005451820 C35 C 0.170452990 1.275032510 0.930659490 C36 C 0.093692000 1.373143500 0.957247360 C37 C 0.095828010 1.169031090 1.001072520 H1 H 0.271799020 0.616272090 1.012651640 H2 H 0.517702130 0.484362570 0.887085120 H3 H 0.178214890 0.888862590 1.011212300 H4 H 0.314615720 1.076210700 0.883963490 H5 H 0.681923410 0.860234930 0.785672960 H6 H 0.613820630 0.899369080 0.919534610 H7 H 0.471664080 0.746506360 0.772944510 H8 H 0.157339860 0.652515150 0.891900030 H9 H 0.904463070 0.969190560 0.778241680 H10 H 0.835772470 1.007016200 0.910256900 H11 H -0.001665500 0.553942770 0.859555570 H12 H 0.307050780 0.645915090 0.742072240 H13 H 0.100829240 0.544108670 0.747353780 H14 H 1.061443210 1.063931540 0.805513970 H15 H 0.006909540 1.374710140 1.011520720 H16 H 0.063117040 1.135671580 1.029040020 H17 H 0.198345090 1.318627910 0.903469370 H18 H 0.434487520 0.129205390 1.018100960 H19 H 0.329023590 0.361087910 1.033131290 H20 H 0.571054370 0.232833080 0.909203660 N1 N 0.976281730 1.029575150 0.821662630 N2 N 0.126941950 0.570000630 0.770240140 N3 N 0.439225760 0.205622070 0.998201190 N4 N 0.061167260 1.306835380 0.992382710 O1 O -0.073196410 0.484525730 0.799525650 O2 O 1.061683850 1.098544060 0.868235620 O3 O 0.560132610 0.028839480 0.961249940 O4 O 0.054989280 1.500252560 0.953477040 #END data_SH1_00251 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.8852 _cell_length_b 17.8189 _cell_length_c 11.9575 _cell_angle_alpha 43.0261 _cell_angle_beta 125.129 _cell_angle_gamma 111.6919 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193890520 0.152494250 0.734919740 C2 C 0.084363170 0.172837300 0.677121110 C3 C 0.044355370 0.069128620 0.786942390 C4 C -0.052518640 0.068242690 0.758052770 C5 C -0.113746220 0.170169850 0.619037520 C6 C -0.073990520 0.274870470 0.507974880 C7 C 0.028522280 0.271311350 0.543855700 C8 C 0.212146790 0.026103620 0.889456740 C9 C 0.122603890 -0.020721060 0.916971190 C10 C 0.122412600 -0.132620030 1.048743140 C11 C 0.211019270 -0.202728060 1.158714030 C12 C 0.301420930 -0.156189010 1.131800110 C13 C 0.297726430 -0.037810230 0.991180550 C14 C 0.204449170 0.201077310 0.572696630 C15 C 0.282787020 0.278113050 0.548115630 C16 C 0.304765280 0.331158960 0.410510130 C17 C 0.249976360 0.309998540 0.291584710 C18 C 0.171035250 0.232565420 0.315506570 C19 C 0.150784450 0.178842420 0.462503950 C20 C 0.274590150 0.209980340 0.800390350 C21 C 0.325734280 0.283567910 0.687535910 C22 C 0.400776050 0.343358660 0.722187980 C23 C 0.428205730 0.332665170 0.870184670 C24 C 0.377066700 0.258763090 0.984354430 C25 C 0.298548020 0.197609320 0.942173470 C26 C 0.404208850 0.249031830 1.127329520 C27 C 0.482136540 0.309208740 1.171382580 C28 C 0.503552610 0.391181550 0.911395480 C29 C 0.118433950 0.212662080 0.199577790 C30 C 0.137507910 0.265333950 0.052550910 C31 C 0.269074460 0.361324550 0.150151710 C32 C -0.133931300 0.373114200 0.373683550 C33 C -0.236101570 0.378305530 0.335979270 C34 C -0.212267180 0.174143120 0.583898750 C35 C 0.386835370 -0.224827100 1.239063570 C36 C 0.391939060 -0.342798640 1.379635070 C37 C 0.215044910 -0.316493730 1.293986750 H1 H -0.084355460 -0.008536370 0.838670820 H2 H 0.059448220 0.348585990 0.462382470 H3 H 0.056136580 -0.169849480 1.072140570 H4 H 0.364432990 -0.001629400 0.969147760 H5 H 0.363246950 0.389399290 0.389146010 H6 H 0.092166980 0.120840250 0.482409620 H7 H 0.440353530 0.399197120 0.639457650 H8 H 0.259589530 0.142085840 1.025866370 H9 H 0.326519510 0.420147960 0.122403820 H10 H 0.059542730 0.155179240 0.216209750 H11 H 0.366623800 0.194264040 1.213131770 H12 H 0.545563400 0.448060610 0.833565690 H13 H 0.583056560 0.422705720 1.080623240 H14 H 0.230843650 0.377816620 -0.062891870 H15 H 0.301695330 -0.463695980 1.494172910 H16 H 0.151238060 -0.358177720 1.323380350 H17 H 0.454516320 -0.191032840 1.220148130 H18 H -0.340232620 0.273353350 0.427445480 H19 H -0.247974430 0.100195640 0.659986910 H20 H -0.105075640 0.451495890 0.290263060 N1 N 0.216356880 0.339841910 0.040365330 N2 N 0.527781380 0.379513530 1.051432380 N3 N -0.268143690 0.271220150 0.452243220 N4 N 0.299424800 -0.380446130 1.395411860 O1 O 0.512341730 0.307315720 1.293346240 O2 O 0.096197870 0.254337270 -0.057655680 O3 O -0.295718890 0.459574020 0.221797820 O4 O 0.462644200 -0.411165710 1.482023260 #END data_SH1_00252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.8604 _cell_length_b 8.3884 _cell_length_c 38.3516 _cell_angle_alpha 90.0 _cell_angle_beta 39.4742 _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 0.362266260 0.892455800 0.450854980 C2 C 0.313636580 0.770194390 0.439532720 C3 C 0.347646640 0.821260620 0.393825140 C4 C 0.313421450 0.729392760 0.376752650 C5 C 0.244033840 0.583070520 0.404303240 C6 C 0.209475970 0.530904170 0.450336480 C7 C 0.247798430 0.631981340 0.466716430 C8 C 0.427667370 1.018778600 0.406735210 C9 C 0.417479230 0.973471590 0.373739720 C10 C 0.469540140 1.069665950 0.331849830 C11 C 0.533879190 1.214778460 0.320939120 C12 C 0.544506320 1.261153820 0.353976650 C13 C 0.488026290 1.155674630 0.397623440 C14 C 0.250770750 0.959385990 0.509374270 C15 C 0.278811270 0.929682470 0.536792080 C16 C 0.191867150 0.979670890 0.589578350 C17 C 0.073513420 1.061210660 0.617362970 C18 C 0.044637110 1.091537330 0.590027100 C19 C 0.139412330 1.036436140 0.534417690 C20 C 0.456988690 0.821419540 0.447778110 C21 C 0.405083360 0.845195590 0.499075360 C22 C 0.474154750 0.790789300 0.505261650 C23 C 0.597563070 0.710526580 0.460834740 C24 C 0.650423930 0.686166510 0.409085070 C25 C 0.573846360 0.745769860 0.404656480 C26 C 0.770029930 0.608263350 0.366320370 C27 C 0.847624780 0.548112310 0.369959800 C28 C 0.671584590 0.652985360 0.464830880 C29 C -0.070266590 1.170620650 0.617307110 C30 C -0.165746740 1.226326150 0.672641750 C31 C -0.017907260 1.114451320 0.670774610 C32 C 0.142253090 0.388996930 0.476736340 C33 C 0.103287300 0.286847310 0.461028380 C34 C 0.206942760 0.485456880 0.388769290 C35 C 0.607028350 1.401938110 0.343060290 C36 C 0.663819360 1.508417360 0.299810680 C37 C 0.588316300 1.316614100 0.279080230 H1 H 0.337806320 0.765079340 0.342530920 H2 H 0.222865630 0.594987770 0.500962520 H3 H 0.463199520 1.038344230 0.306465030 H4 H 0.495006100 1.188314690 0.422691750 H5 H 0.210617570 0.958829300 0.611086030 H6 H 0.119530320 1.057978180 0.513379850 H7 H 0.437325610 0.807135570 0.543370250 H8 H 0.611727750 0.728702780 0.366366130 H9 H -0.004400280 1.097017510 0.694234550 H10 H -0.092694050 1.193803070 0.597333390 H11 H 0.810254230 0.589511130 0.327633620 H12 H 0.639740270 0.665862650 0.501836600 H13 H 0.840908930 0.536128250 0.425665890 H14 H -0.194842760 1.229417730 0.735032960 H15 H 0.687865080 1.526262720 0.238996110 H16 H 0.584921070 1.291503530 0.252461120 H17 H 0.615472310 1.437561200 0.367402650 H18 H 0.114943440 0.277675820 0.403776610 H19 H 0.228626350 0.515001870 0.354937170 H20 H 0.116061500 0.349073290 0.511039940 N1 N -0.128421780 1.190847740 0.695907270 N2 N 0.787354390 0.577902320 0.422375480 N3 N 0.141721300 0.348435750 0.415433160 N4 N 0.648286940 1.452371920 0.269737220 O1 O 0.953785860 0.477985600 0.335184210 O2 O -0.269871340 1.296933710 0.700675800 O3 O 0.044097560 0.159859930 0.481130510 O4 O 0.720946390 1.634913140 0.286457630 #END data_SH1_00253 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2414 _cell_length_b 23.0792 _cell_length_c 15.2326 _cell_angle_alpha 90.0 _cell_angle_beta 60.5637 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.614618390 0.157479300 0.522470090 C2 C 0.601360490 0.223592710 0.529876730 C3 C 0.646057480 0.246723810 0.592166850 C4 C 0.642738130 0.305024050 0.608844830 C5 C 0.594943510 0.342807230 0.564449340 C6 C 0.549799180 0.319838190 0.501666520 C7 C 0.555326610 0.258106160 0.486421290 C8 C 0.671651710 0.145331260 0.587180830 C9 C 0.689106220 0.198802280 0.627250670 C10 C 0.738979430 0.197892470 0.687272940 C11 C 0.773624900 0.143917120 0.710040770 C12 C 0.756329480 0.089926280 0.669981210 C13 C 0.703407630 0.093231160 0.607142620 C14 C 0.499311560 0.125446750 0.559009140 C15 C 0.504443080 0.089129230 0.479656100 C16 C 0.410476930 0.056622040 0.496230030 C17 C 0.307525680 0.058776230 0.592192240 C18 C 0.301730630 0.095226150 0.672418580 C19 C 0.403068360 0.128632480 0.651127000 C20 C 0.686152920 0.135558080 0.413795240 C21 C 0.618851060 0.095322290 0.390735220 C22 C 0.666241900 0.070467680 0.297438570 C23 C 0.782341030 0.084488550 0.223131330 C24 C 0.850602800 0.124945990 0.245798400 C25 C 0.796682760 0.149935760 0.345198990 C26 C 0.962961000 0.138231940 0.173281870 C27 C 1.018079170 0.113807070 0.073966510 C28 C 0.834623950 0.060636300 0.127516430 C29 C 0.201606110 0.096992530 0.765080950 C30 C 0.099906160 0.064066700 0.787670400 C31 C 0.209902820 0.026789010 0.613120820 C32 C 0.503684320 0.356809910 0.459038400 C33 C 0.497436910 0.418349180 0.473355070 C34 C 0.589381460 0.402139500 0.578806960 C35 C 0.790206620 0.037888370 0.692488530 C36 C 0.842997770 0.033738130 0.754875290 C37 C 0.824490660 0.140451710 0.770359340 H1 H 0.675742810 0.323483340 0.655331930 H2 H 0.522074880 0.240202100 0.439814860 H3 H 0.753047140 0.237446610 0.718308240 H4 H 0.689820550 0.053407360 0.576599760 H5 H 0.412111570 0.028997080 0.437878480 H6 H 0.400335390 0.156067270 0.710048840 H7 H 0.617519220 0.040117110 0.278226880 H8 H 0.846281370 0.180192330 0.363459170 H9 H 0.206566250 -0.001504140 0.557826280 H10 H 0.196391800 0.123974890 0.825302290 H11 H 1.014512980 0.168290220 0.189376270 H12 H 0.790200620 0.030127660 0.104144800 H13 H 0.981583100 0.056943500 -0.010757680 H14 H 0.043122440 0.006079420 0.718749420 H15 H 0.893420910 0.086946010 0.834789560 H16 H 0.840625850 0.178475290 0.803378570 H17 H 0.777724750 -0.002542670 0.663059420 H18 H 0.540224020 0.480063040 0.547040880 H19 H 0.620977280 0.422954830 0.624422180 H20 H 0.469856850 0.340161280 0.412186710 N1 N 0.114229400 0.029652850 0.704082580 N2 N 0.943980460 0.074615660 0.059093470 N3 N 0.543947260 0.436655580 0.536121280 N4 N 0.856240850 0.089079810 0.790526680 O1 O 1.116005630 0.122250770 0.004299290 O2 O 0.007302030 0.062189560 0.866103740 O3 O 0.458910940 0.454973360 0.439766950 O4 O 0.876180640 -0.009446430 0.779704070 #END data_SH1_00254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4639 _cell_length_b 15.4684 _cell_length_c 24.4055 _cell_angle_alpha 90.0 _cell_angle_beta 122.9401 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203827270 0.544302190 0.813249080 C2 C 0.281391420 0.621574120 0.855895330 C3 C 0.410302540 0.595098060 0.904750310 C4 C 0.495984970 0.654147970 0.948124170 C5 C 0.457380860 0.741907360 0.944854160 C6 C 0.327796120 0.769028140 0.895813420 C7 C 0.241203210 0.704331880 0.851259030 C8 C 0.302208600 0.470882000 0.842969830 C9 C 0.423052400 0.502825620 0.896833000 C10 C 0.524487620 0.447868420 0.930422340 C11 C 0.510295450 0.358951870 0.911984800 C12 C 0.388956890 0.326339920 0.857825260 C13 C 0.285054200 0.386868210 0.824027260 C14 C 0.083380720 0.526210770 0.813751520 C15 C -0.028909260 0.529794540 0.748169140 C16 C -0.147037800 0.515532530 0.737447270 C17 C -0.158709100 0.497113140 0.791318580 C18 C -0.046115270 0.493395470 0.857460030 C19 C 0.076118330 0.508908320 0.866145480 C20 C 0.148329500 0.558565370 0.740376120 C21 C 0.010860450 0.549609540 0.703238970 C22 C -0.058133460 0.559833370 0.637001570 C23 C 0.006335670 0.579373990 0.604843090 C24 C 0.144670660 0.588481380 0.641900070 C25 C 0.212938660 0.577076870 0.711563200 C26 C 0.206161480 0.607425550 0.610274490 C27 C 0.139856700 0.619008750 0.541001920 C28 C -0.058689960 0.590411780 0.537946080 C29 C -0.058479990 0.475498910 0.909287930 C30 C -0.179292750 0.459894660 0.901605840 C31 C -0.275840310 0.482144450 0.783298860 C32 C 0.291389780 0.854180110 0.893076070 C33 C 0.376201500 0.919467290 0.936990480 C34 C 0.540099170 0.804355090 0.987508830 C35 C 0.376238100 0.240110550 0.840366170 C36 C 0.478535220 0.178916180 0.873415810 C37 C 0.609724270 0.300486030 0.944256800 H1 H 0.593364690 0.635908240 0.985280260 H2 H 0.144179400 0.723378160 0.814358060 H3 H 0.616260250 0.470246870 0.971059220 H4 H 0.193850950 0.363708030 0.783513480 H5 H -0.232864060 0.517861220 0.688661890 H6 H 0.161142600 0.506407540 0.915127200 H7 H -0.161463430 0.553440230 0.607993110 H8 H 0.316150710 0.583619800 0.739993500 H9 H -0.364625070 0.483632440 0.735781030 H10 H 0.024713530 0.472576150 0.958706130 H11 H 0.309085600 0.614342060 0.637397540 H12 H -0.161755780 0.584800190 0.506562780 H13 H -0.043972610 0.616761850 0.459962850 H14 H -0.370175160 0.454083210 0.828538860 H15 H 0.667011460 0.174824070 0.949774210 H16 H 0.703355570 0.319150960 0.985131370 H17 H 0.286343790 0.215178940 0.800132510 H18 H 0.562418540 0.931752250 1.014753610 H19 H 0.638308840 0.789886340 1.025539060 H20 H 0.195176000 0.875041440 0.856765500 N1 N -0.283992380 0.464958730 0.834863720 N2 N 0.004423560 0.608774250 0.508984880 N3 N 0.501190960 0.886438940 0.983311220 N4 N 0.593672480 0.217198690 0.925854820 O1 O 0.183668250 0.635754930 0.507987530 O2 O -0.201707530 0.443624260 0.943420750 O3 O 0.354880970 0.996069320 0.939189840 O4 O 0.478452640 0.101848950 0.862423150 #END data_SH1_00255 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 25.5653 _cell_length_b 8.6321 _cell_length_c 24.3884 _cell_angle_alpha 90.0 _cell_angle_beta 111.5252 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195219620 0.442248390 0.729781920 C2 C 0.151074210 0.316281190 0.702137260 C3 C 0.112770440 0.365082600 0.644788290 C4 C 0.069956450 0.269781320 0.612314100 C5 C 0.063346440 0.122127720 0.635366990 C6 C 0.101737840 0.072225950 0.693052480 C7 C 0.146148120 0.176900710 0.725501150 C8 C 0.178032210 0.568180100 0.682097480 C9 C 0.129279830 0.519324170 0.632515430 C10 C 0.106865960 0.614594610 0.584877300 C11 C 0.131873730 0.762265830 0.584429890 C12 C 0.180946910 0.812218010 0.634175470 C13 C 0.202941990 0.707577140 0.683285320 C14 C 0.195977400 0.499029690 0.789656880 C15 C 0.251095910 0.476962330 0.834515110 C16 C 0.261076670 0.519900290 0.891376980 C17 C 0.216811730 0.586524170 0.906111380 C18 C 0.161230320 0.609095170 0.861194810 C19 C 0.152886270 0.561913160 0.801957580 C20 C 0.255795240 0.385459170 0.745235950 C21 C 0.287724020 0.407413870 0.807315150 C22 C 0.342962000 0.364414590 0.830571330 C23 C 0.368828440 0.297838760 0.793229910 C24 C 0.336957520 0.275392800 0.730707430 C25 C 0.278905740 0.322641820 0.708379580 C26 C 0.362412670 0.210790960 0.694933510 C27 C 0.420122830 0.163056520 0.716351960 C28 C 0.424569250 0.252205600 0.814407610 C29 C 0.118656150 0.673733810 0.875933990 C30 C 0.126159030 0.721378660 0.934632780 C31 C 0.224558730 0.632097620 0.962925740 C32 C 0.094957490 -0.070998680 0.714970050 C33 C 0.051022870 -0.176721070 0.683330910 C34 C 0.020775300 0.021060680 0.604418170 C35 C 0.204844360 0.955461270 0.633291790 C36 C 0.183550320 1.061155010 0.584823200 C37 C 0.110943170 0.863311260 0.537395780 H1 H 0.040622660 0.303712620 0.569122280 H2 H 0.175181160 0.141635290 0.768598520 H3 H 0.070268560 0.580625300 0.547084450 H4 H 0.239519130 0.742871030 0.720776230 H5 H 0.302100050 0.504548140 0.925886120 H6 H 0.111708110 0.577848300 0.767879540 H7 H 0.367862780 0.379675020 0.877052210 H8 H 0.254483620 0.306800330 0.661860730 H9 H 0.264567500 0.619579000 0.999113510 H10 H 0.077137720 0.691043890 0.842836520 H11 H 0.339069000 0.193578880 0.648341200 H12 H 0.451423110 0.264633850 0.860363560 H13 H 0.488666520 0.156759440 0.794159960 H14 H 0.188208800 0.727506380 1.017262920 H15 H 0.119704740 1.074816810 0.503525260 H16 H 0.074541750 0.835602420 0.498532050 H17 H 0.241374720 0.993753550 0.670089370 H18 H -0.015752440 -0.190436080 0.604209240 H19 H -0.009696690 0.048736930 0.561147160 H20 H 0.123299840 -0.109258660 0.757853240 N1 N 0.182160050 0.694467910 0.975530120 N2 N 0.447813540 0.189869200 0.778270410 N3 N 0.015551620 -0.117143090 0.627184540 N4 N 0.135320530 1.001530020 0.538160940 O1 O 0.446893550 0.105120130 0.689124050 O2 O 0.091928880 0.779297770 0.952700250 O3 O 0.040998830 -0.305152420 0.698134880 O4 O 0.201026480 1.189590650 0.579184680 #END data_SH1_00256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 21.0379 _cell_length_b 13.7728 _cell_length_c 8.5133 _cell_angle_alpha 86.0894 _cell_angle_beta 68.4462 _cell_angle_gamma 45.1089 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174226650 0.155488840 0.140337990 C2 C 0.197419100 0.055737150 0.257897210 C3 C 0.279378690 -0.091916330 0.150904230 C4 C 0.312368500 -0.199031610 0.229410940 C5 C 0.265441750 -0.164166770 0.417287510 C6 C 0.182914080 -0.015799450 0.525827490 C7 C 0.150985500 0.093045480 0.436688110 C8 C 0.251688770 0.049032250 -0.045192930 C9 C 0.312614400 -0.096022880 -0.034687380 C10 C 0.386670210 -0.208210270 -0.185488510 C11 C 0.403387000 -0.181202720 -0.352969570 C12 C 0.342362080 -0.035491150 -0.364567330 C13 C 0.265312620 0.078925490 -0.201831000 C14 C 0.065298340 0.265013190 0.168324960 C15 C 0.016565050 0.408879550 0.218992110 C16 C -0.081300400 0.523386010 0.250630520 C17 C -0.134895280 0.499971030 0.233312470 C18 C -0.086334320 0.355474260 0.182354620 C19 C 0.016856970 0.238511400 0.150531070 C20 C 0.182500710 0.252173380 0.180366380 C21 C 0.088330890 0.401017750 0.226371920 C22 C 0.079134260 0.505814370 0.267136010 C23 C 0.162941780 0.467353130 0.263989940 C24 C 0.257956300 0.317769810 0.217807440 C25 C 0.263761300 0.211469680 0.175915610 C26 C 0.338652180 0.281687440 0.215182890 C27 C 0.334302610 0.385950100 0.256484150 C28 C 0.157845180 0.568947380 0.304107380 C29 C -0.138918890 0.333983690 0.165946440 C30 C -0.241633510 0.449016280 0.197079060 C31 C -0.234019970 0.611860090 0.263676510 C32 C 0.137983560 0.016796450 0.707672650 C33 C 0.168713990 -0.090036620 0.798730460 C34 C 0.295758850 -0.268218370 0.503700400 C35 C 0.359181910 -0.010517990 -0.527436150 C36 C 0.435488210 -0.122980130 -0.690783450 C37 C 0.477265630 -0.290633330 -0.509758800 H1 H 0.373787010 -0.310775830 0.152024650 H2 H 0.089550830 0.204282150 0.515495040 H3 H 0.433467140 -0.318148860 -0.181181480 H4 H 0.219062500 0.188288560 -0.207907940 H5 H -0.119621670 0.632499030 0.288866860 H6 H 0.054297300 0.130005430 0.112424860 H7 H 0.009225400 0.618386320 0.302123370 H8 H 0.334028110 0.099371070 0.141148550 H9 H -0.276019320 0.722869940 0.302118480 H10 H -0.103474890 0.226871710 0.128078760 H11 H 0.409703030 0.170677600 0.180992110 H12 H 0.090072290 0.682779720 0.339929860 H13 H 0.233464190 0.604828370 0.329706820 H14 H -0.355194650 0.669287710 0.268897000 H15 H 0.545609660 -0.342916190 -0.779637010 H16 H 0.526172120 -0.402315260 -0.513496640 H17 H 0.314187070 0.097523240 -0.537533150 H18 H 0.272940440 -0.309246910 0.742814790 H19 H 0.356601020 -0.381374090 0.433318990 H20 H 0.076507130 0.126872280 0.789675490 N1 N -0.282598770 0.586694010 0.246384830 N2 N 0.237872310 0.529700660 0.300114980 N3 N 0.250244030 -0.232335720 0.680629270 N4 N 0.491334290 -0.262106410 -0.665454730 O1 O 0.400178680 0.366868380 0.258520690 O2 O -0.295270100 0.443020800 0.186790620 O3 O 0.134907370 -0.074078180 0.957411810 O4 O 0.457041680 -0.113860520 -0.841187660 #END data_SH1_00257 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7435 _cell_length_b 13.3623 _cell_length_c 30.1337 _cell_angle_alpha 90.0 _cell_angle_beta 122.8025 _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 0.826921630 0.416469160 0.701799870 C2 C 0.844430150 0.415958570 0.756068530 C3 C 0.764909980 0.336585880 0.758815030 C4 C 0.765793750 0.322688820 0.803910710 C5 C 0.845566030 0.386936040 0.848155180 C6 C 0.925861420 0.466977920 0.845680290 C7 C 0.921460320 0.478472950 0.797272390 C8 C 0.728916260 0.328919730 0.673854320 C9 C 0.694184000 0.283284770 0.708473890 C10 C 0.607686540 0.203529800 0.691370700 C11 C 0.552053300 0.165713400 0.639226250 C12 C 0.586549750 0.211263220 0.604161450 C13 C 0.678108370 0.295110600 0.624070750 C14 C 0.773465470 0.516242440 0.672448630 C15 C 0.866969020 0.557155720 0.660070600 C16 C 0.838887800 0.646165720 0.633833780 C17 C 0.716902900 0.698290290 0.618777120 C18 C 0.622312340 0.657565050 0.631098610 C19 C 0.656606380 0.563565080 0.658799080 C20 C 0.960904280 0.404760570 0.704841750 C21 C 0.981746900 0.488893420 0.679907710 C22 C 1.095485790 0.493563870 0.678182270 C23 C 1.193287510 0.414998300 0.701118360 C24 C 1.172993180 0.330086920 0.726279520 C25 C 1.051492790 0.328713220 0.727044710 C26 C 1.268355190 0.254403600 0.748378650 C27 C 1.389868530 0.254468350 0.748005550 C28 C 1.310201300 0.415881430 0.700516590 C29 C 0.504454120 0.708647330 0.616333490 C30 C 0.468607770 0.802269390 0.588754650 C31 C 0.683373240 0.788601980 0.592158720 C32 C 1.002754370 0.528784680 0.888754090 C33 C 1.008406310 0.518503260 0.937250970 C34 C 0.850219680 0.376284770 0.894761830 C35 C 0.532113490 0.174050720 0.553736500 C36 C 0.440843770 0.090688660 0.533230710 C37 C 0.464043360 0.085206690 0.619866890 H1 H 0.706957200 0.263623490 0.806979170 H2 H 0.980703160 0.537760690 0.794708340 H3 H 0.579993250 0.167918800 0.716600320 H4 H 0.704980860 0.330035630 0.598477860 H5 H 0.907449460 0.678496460 0.624071360 H6 H 0.587277830 0.532054000 0.668326930 H7 H 1.113526280 0.555940170 0.659688490 H8 H 1.034644420 0.265973750 0.745634380 H9 H 0.747890480 0.824370650 0.581386160 H10 H 0.433368600 0.678985690 0.625309770 H11 H 1.254229880 0.190874920 0.767201700 H12 H 1.333517130 0.476169030 0.682629700 H13 H 1.485848200 0.342227720 0.721789870 H14 H 0.544175960 0.902119350 0.558991890 H15 H 0.348840310 -0.007803660 0.556788810 H16 H 0.432854200 0.046768630 0.643254850 H17 H 0.557129210 0.207406060 0.527323330 H18 H 0.928957750 0.429467390 0.969744530 H19 H 0.793636400 0.318705780 0.900073090 H20 H 1.062883740 0.588579650 0.887325800 N1 N 0.567919390 0.836001820 0.578477050 N2 N 1.400488250 0.340961640 0.722406020 N3 N 0.926149550 0.437813600 0.935760320 N4 N 0.413247380 0.051190140 0.570645400 O1 O 1.480562660 0.192277890 0.766130960 O2 O 0.368131650 0.853753580 0.573834620 O3 O 1.072180980 0.568252890 0.977568840 O4 O 0.386846040 0.051661420 0.489712160 #END data_SH1_00258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.0905 _cell_length_b 13.235 _cell_length_c 14.6647 _cell_angle_alpha 106.504 _cell_angle_beta 58.3023 _cell_angle_gamma 130.737 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689634860 0.571577350 0.147517190 C2 C 0.609913770 0.432169470 0.198512740 C3 C 0.645380440 0.442764580 0.276974300 C4 C 0.585849420 0.329914400 0.332234350 C5 C 0.488680220 0.201865450 0.311971500 C6 C 0.452475920 0.190424890 0.233122780 C7 C 0.518073580 0.312329340 0.177077190 C8 C 0.774405590 0.662897590 0.205233550 C9 C 0.746097730 0.584047410 0.281095070 C10 C 0.811004980 0.645760850 0.341448320 C11 C 0.906670840 0.788235400 0.329082490 C12 C 0.935678230 0.868248770 0.252888000 C13 C 0.864609300 0.798406010 0.191232750 C14 C 0.771689300 0.587346530 0.024731500 C15 C 0.735255800 0.624609220 -0.025893710 C16 C 0.796545140 0.643892410 -0.135474610 C17 C 0.896523060 0.627039130 -0.199398580 C18 C 0.933715300 0.589554020 -0.149006290 C19 C 0.866165340 0.570410000 -0.033287160 C20 C 0.602495760 0.603864670 0.161599380 C21 C 0.631649220 0.634719130 0.057914980 C22 C 0.564921820 0.666490010 0.051883540 C23 C 0.466499080 0.668965800 0.148426800 C24 C 0.436627630 0.638027330 0.253067550 C25 C 0.509716770 0.605199690 0.255048510 C26 C 0.341108480 0.640697770 0.346073600 C27 C 0.267354430 0.673121600 0.345709770 C28 C 0.395944880 0.700409480 0.147065500 C29 C 1.030675260 0.573500050 -0.211660270 C30 C 1.098973170 0.592102150 -0.326905240 C31 C 0.961783770 0.645294290 -0.310581920 C32 C 0.358257490 0.065923980 0.214104260 C33 C 0.291929740 -0.056481360 0.269072060 C34 C 0.425319540 0.084403130 0.365533760 C35 C 1.028500990 1.006171860 0.241544990 C36 C 1.100210260 1.077438960 0.302180980 C37 C 0.975278010 0.855916190 0.388054840 H1 H 0.610733120 0.335164010 0.391575280 H2 H 0.492327650 0.305736900 0.117993020 H3 H 0.791544680 0.588821930 0.398984640 H4 H 0.884949490 0.856430160 0.134014330 H5 H 0.770984850 0.671908420 -0.175464240 H6 H 0.892591630 0.542421280 0.005699740 H7 H 0.584965030 0.690055890 -0.024994450 H8 H 0.488779360 0.581863830 0.332363640 H9 H 0.940394840 0.673280080 -0.354802110 H10 H 1.059100090 0.545625160 -0.174956630 H11 H 0.318115180 0.617829520 0.424361950 H12 H 0.411740770 0.724741530 0.072752460 H13 H 0.252672920 0.725078600 0.237391250 H14 H 1.102735180 0.642336330 -0.450099140 H15 H 1.114538340 1.038776350 0.418296080 H16 H 0.959950960 0.804335900 0.446580710 H17 H 1.050827580 1.066655720 0.185064290 H18 H 0.288379430 -0.120219000 0.384459930 H19 H 0.446156790 0.083556540 0.425540640 H20 H 0.330588180 0.056297530 0.155592060 N1 N 1.055451490 0.628769590 -0.368703810 N2 N 0.303885270 0.701952760 0.239144050 N3 N 0.334293030 -0.034698410 0.344849580 N4 N 1.064735020 0.990034830 0.374775520 O1 O 0.181372750 0.678599470 0.422107730 O2 O 1.185559500 0.580765690 -0.390081400 O3 O 0.207765810 -0.171210920 0.259019050 O4 O 1.183768630 1.198005500 0.299001140 #END data_SH1_00259 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.1121 _cell_length_b 21.5715 _cell_length_c 36.347 _cell_angle_alpha 90.0 _cell_angle_beta 155.9218 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273597400 0.278614940 0.790760590 C2 C 0.215819490 0.220271880 0.738325540 C3 C 0.170179880 0.175623180 0.738992170 C4 C 0.114921200 0.120055990 0.695988680 C5 C 0.102640350 0.106455980 0.650544100 C6 C 0.148349140 0.151168910 0.649584340 C7 C 0.205816310 0.209026440 0.695883620 C8 C 0.256079380 0.262511880 0.821438220 C9 C 0.194823400 0.201489630 0.789879610 C10 C 0.170009110 0.177883510 0.809747810 C11 C 0.204899310 0.213816920 0.861730260 C12 C 0.266582000 0.275270110 0.893723420 C13 C 0.290634550 0.298015310 0.870978290 C14 C 0.427097900 0.293672110 0.869158470 C15 C 0.435602880 0.355090350 0.858392600 C16 C 0.563290300 0.377900390 0.921037670 C17 C 0.687847440 0.340750920 0.996966490 C18 C 0.680100660 0.278894100 1.008250290 C19 C 0.543061310 0.257017380 0.940363180 C20 C 0.195371070 0.338001270 0.734099000 C21 C 0.293707700 0.382233890 0.775689270 C22 C 0.246074080 0.438582200 0.736147150 C23 C 0.098936700 0.453402090 0.653710850 C24 C -0.000658190 0.409116640 0.611461370 C25 C 0.054882500 0.350406510 0.655829810 C26 C -0.142946360 0.423932760 0.531615800 C27 C -0.200180690 0.482109750 0.486470570 C28 C 0.044924270 0.509711380 0.610755970 C29 C 0.801375350 0.243300700 1.082037270 C30 C 0.938656220 0.264274080 1.150275410 C31 C 0.819789830 0.361499130 1.062411510 C32 C 0.136003210 0.137530930 0.605379980 C33 C 0.079099140 0.080211860 0.558947110 C34 C 0.047538030 0.050967420 0.605952180 C35 C 0.299968730 0.309687360 0.944013330 C36 C 0.276811740 0.287833240 0.967316490 C37 C 0.182071570 0.192229550 0.883811220 H1 H 0.079873570 0.085733220 0.695495010 H2 H 0.240442860 0.242932650 0.695875410 H3 H 0.124098930 0.132177330 0.786846060 H4 H 0.336562740 0.343747380 0.894261740 H5 H 0.572520860 0.423880980 0.914508130 H6 H 0.535241320 0.210996750 0.947653940 H7 H 0.317760550 0.472614830 0.766020120 H8 H -0.017826000 0.316806330 0.625307320 H9 H 0.835353180 0.406950910 1.059406670 H10 H 0.796770860 0.197204530 1.091074280 H11 H -0.217961210 0.391304520 0.499611200 H12 H 0.111432700 0.545412210 0.637438440 H13 H -0.132631940 0.563764660 0.502240960 H14 H 1.031406560 0.341123520 1.180753170 H15 H 0.198837390 0.210856130 0.948674520 H16 H 0.136600060 0.146999410 0.862815170 H17 H 0.345918030 0.355475390 0.968152980 H18 H -0.003254420 -0.001356150 0.531270780 H19 H 0.010913060 0.015026600 0.603227620 H20 H 0.169701620 0.170486030 0.604254490 N1 N 0.935194320 0.325554720 1.133143360 N2 N -0.093989490 0.522408160 0.533244210 N3 N 0.037237720 0.039408000 0.563762520 N4 N 0.215902710 0.227039280 0.932803400 O1 O -0.322921100 0.500184090 0.416272180 O2 O 1.052235420 0.237144730 1.217822530 O3 O 0.063175340 0.063194450 0.517905490 O4 O 0.301911340 0.313898240 1.011012770 #END data_SH1_00260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.7365 _cell_length_b 24.5944 _cell_length_c 28.237 _cell_angle_alpha 90.0 _cell_angle_beta 67.3676 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150740900 0.338820050 0.872656380 C2 C 0.038944400 0.300558710 0.890174870 C3 C 0.079166240 0.244547300 0.883606220 C4 C -0.005943240 0.203567230 0.896894010 C5 C -0.134479070 0.216431760 0.917243730 C6 C -0.175648880 0.272711790 0.923965170 C7 C -0.082309010 0.314374620 0.909384510 C8 C 0.259084980 0.298676840 0.855383280 C9 C 0.213965410 0.243394790 0.862305410 C10 C 0.295407810 0.200991480 0.849276610 C11 C 0.424978150 0.211651750 0.828847060 C12 C 0.471066580 0.267186260 0.821772340 C13 C 0.381461810 0.310412030 0.836088740 C14 C 0.153009920 0.378238750 0.830215410 C15 C 0.155177790 0.433802070 0.846461640 C16 C 0.157399380 0.475656480 0.814316910 C17 C 0.157579560 0.464145240 0.764723320 C18 C 0.155413930 0.408322920 0.748108630 C19 C 0.153103980 0.365700150 0.783409200 C20 C 0.151893280 0.377806390 0.914862800 C21 C 0.154489460 0.433537480 0.898294930 C22 C 0.155856140 0.475066450 0.930194630 C23 C 0.154689650 0.463051170 0.979852560 C24 C 0.152080300 0.407058500 0.996789490 C25 C 0.150741270 0.364792270 0.961737780 C26 C 0.150952680 0.395869580 1.044962190 C27 C 0.152244250 0.437379680 1.080371130 C28 C 0.155955800 0.503464460 1.013700240 C29 C 0.155617980 0.397621530 0.699997650 C30 C 0.157889650 0.439491750 0.664347450 C31 C 0.159806160 0.504902520 0.730636930 C32 C -0.300355680 0.284725070 0.943701550 C33 C -0.394581070 0.243824270 0.958422570 C34 C -0.224586370 0.176600950 0.931319390 C35 C 0.596736200 0.277061500 0.801960180 C36 C 0.687292380 0.234581560 0.787494910 C37 C 0.511515310 0.170311900 0.815016940 H1 H 0.021871500 0.161169800 0.892337080 H2 H -0.111294170 0.356575770 0.914129510 H3 H 0.263887120 0.159100880 0.854101130 H4 H 0.414129420 0.352087250 0.831080710 H5 H 0.159048730 0.517743010 0.825602770 H6 H 0.151458230 0.323821050 0.771680390 H7 H 0.157808590 0.517268890 0.918665600 H8 H 0.148807780 0.322793340 0.973710330 H9 H 0.161521010 0.547599810 0.739817100 H10 H 0.154026260 0.356219550 0.687256580 H11 H 0.149009260 0.354337510 1.057942840 H12 H 0.157895470 0.546256540 1.004272420 H13 H 0.155720940 0.520843190 1.084735000 H14 H 0.161557210 0.523001510 0.659499030 H15 H 0.695583180 0.150993450 0.785860250 H16 H 0.485433120 0.127774720 0.818974060 H17 H 0.632005770 0.318242170 0.796541010 H18 H -0.410214320 0.160439630 0.960569980 H19 H -0.202263530 0.133650280 0.927628720 H20 H -0.331980040 0.326476830 0.948860470 N1 N 0.159928110 0.492892360 0.684218450 N2 N 0.154793250 0.490983610 1.060188120 N3 N -0.344845880 0.189877350 0.950360210 N4 N 0.632851240 0.181525070 0.795895190 O1 O 0.151444320 0.432393250 1.123551740 O2 O 0.158259440 0.434943340 0.621199210 O3 O -0.506623780 0.249551120 0.976138460 O4 O 0.799746080 0.238389470 0.769742980 #END data_SH1_00261 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.9721 _cell_length_b 8.828 _cell_length_c 33.2292 _cell_angle_alpha 90.0 _cell_angle_beta 139.6856 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441784080 0.722111550 0.354849810 C2 C 0.422887380 0.666110840 0.379782580 C3 C 0.465206800 0.689099540 0.446226690 C4 C 0.456855970 0.646938630 0.478018140 C5 C 0.406190800 0.580213480 0.445237670 C6 C 0.363408400 0.556731590 0.378363620 C7 C 0.374234660 0.603116540 0.347042060 C8 C 0.499409130 0.779523090 0.414149230 C9 C 0.512062280 0.758554820 0.467270040 C10 C 0.561602870 0.802214790 0.525060560 C11 C 0.600650080 0.868497280 0.532568780 C12 C 0.588201150 0.889952700 0.479317490 C13 C 0.535442350 0.842041590 0.419440270 C14 C 0.440277860 0.598795610 0.321045320 C15 C 0.405841460 0.645299820 0.258028550 C16 C 0.398751000 0.551769210 0.219524040 C17 C 0.425523070 0.408244700 0.241918390 C18 C 0.460246660 0.360684070 0.305289020 C19 C 0.466373860 0.463350490 0.343980590 C20 C 0.404548580 0.844017950 0.304415890 C21 C 0.383961510 0.795455690 0.247844920 C22 C 0.349834530 0.887451020 0.196755560 C23 C 0.334701160 1.031420190 0.199643970 C24 C 0.355261940 1.081057010 0.256421950 C25 C 0.391097800 0.979955810 0.308942590 C26 C 0.340345320 1.220699880 0.258720070 C27 C 0.304729630 1.322833410 0.206939010 C28 C 0.300292370 1.129043130 0.149357530 C29 C 0.485990140 0.221454590 0.326514260 C30 C 0.480381430 0.117772570 0.288701130 C31 C 0.419808250 0.309126360 0.204988610 C32 C 0.314493020 0.491997670 0.347066570 C33 C 0.302975920 0.445118580 0.377434980 C34 C 0.395542020 0.535414700 0.475054230 C35 C 0.626307360 0.954270620 0.487100440 C36 C 0.679013640 1.002637140 0.546311570 C37 C 0.651398230 0.914735910 0.589958270 H1 H 0.487986530 0.662983710 0.527926230 H2 H 0.342800640 0.586488200 0.297173430 H3 H 0.572106740 0.787702840 0.565705300 H4 H 0.525442410 0.857148560 0.379197060 H5 H 0.373098500 0.584033570 0.171997160 H6 H 0.492108580 0.429790120 0.391372650 H7 H 0.333813030 0.853623060 0.153711720 H8 H 0.406834560 1.015082100 0.351679920 H9 H 0.394750500 0.335296250 0.157231730 H10 H 0.511923890 0.184976920 0.373600160 H11 H 0.355417980 1.258725520 0.300749970 H12 H 0.283083400 1.101285880 0.105254190 H13 H 0.261500140 1.334595180 0.116321890 H14 H 0.441060020 0.102914130 0.199902670 H15 H 0.724413610 1.010290940 0.637871800 H16 H 0.664100390 0.903033860 0.632101740 H17 H 0.617451520 0.970742750 0.447773510 H18 H 0.340059880 0.440450310 0.465261280 H19 H 0.425068860 0.548656560 0.524753520 H20 H 0.282382440 0.474024850 0.297296290 N1 N 0.445480550 0.174809180 0.227278660 N2 N 0.286731050 1.263816800 0.153384660 N3 N 0.347509190 0.472925730 0.443044720 N4 N 0.687335580 0.976769790 0.595658590 O1 O 0.288858030 1.447949460 0.203576700 O2 O 0.500958900 -0.007174590 0.302305290 O3 O 0.261605800 0.387173670 0.354791350 O4 O 0.715674170 1.060383860 0.558711970 #END data_SH1_00262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.6442 _cell_length_b 9.5514 _cell_length_c 32.5987 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092223970 0.209870560 0.621577000 C2 C 0.108604160 0.323610740 0.651969210 C3 C 0.103272280 0.274037130 0.693616000 C4 C 0.115834050 0.359160520 0.725684650 C5 C 0.134201070 0.496990090 0.717784170 C6 C 0.139669040 0.547599570 0.675948140 C7 C 0.125923450 0.453832860 0.643250010 C8 C 0.076969580 0.090068430 0.650315640 C9 C 0.083904580 0.131028260 0.692603530 C10 C 0.072538170 0.039454490 0.723420590 C11 C 0.053827210 -0.096548020 0.713579410 C12 C 0.046750410 -0.138502850 0.671087770 C13 C 0.059278490 -0.038170870 0.639764950 C14 C 0.049799450 0.256966580 0.592929380 C15 C 0.065242760 0.244258940 0.550606690 C16 C 0.032975030 0.280848460 0.519859350 C17 C -0.015950140 0.331542240 0.529807550 C18 C -0.031754880 0.344603150 0.572334840 C19 C 0.003642910 0.304689970 0.603581360 C20 C 0.133533070 0.168863160 0.591093710 C21 C 0.116516450 0.190315010 0.549482600 C22 C 0.147601650 0.160257810 0.517345270 C23 C 0.196856050 0.107693980 0.525139570 C24 C 0.214240710 0.085834940 0.566938510 C25 C 0.180046270 0.119093460 0.599712060 C26 C 0.262016490 0.034898160 0.574147740 C27 C 0.296572700 0.001223670 0.541935570 C28 C 0.229880330 0.075559530 0.493794500 C29 C -0.079222570 0.393805170 0.581634180 C30 C -0.114957840 0.434038300 0.550964370 C31 C -0.050125750 0.370036250 0.499936790 C32 C 0.157487390 0.681270860 0.668635830 C33 C 0.171351710 0.776073200 0.700772140 C34 C 0.147465980 0.587559310 0.749056690 C35 C 0.028610570 -0.270472890 0.661892490 C36 C 0.015938330 -0.371719230 0.692640030 C37 C 0.041719420 -0.193389080 0.743524000 H1 H 0.112175830 0.324424980 0.757245620 H2 H 0.129755360 0.489780370 0.611853200 H3 H 0.077410440 0.067662400 0.755427430 H4 H 0.054241610 -0.067619490 0.607904440 H5 H 0.043663720 0.272291470 0.487828110 H6 H -0.007486380 0.313737020 0.635467660 H7 H 0.135721740 0.175444500 0.485809250 H8 H 0.192362760 0.103441070 0.631082980 H9 H -0.041526650 0.363701460 0.467498460 H10 H -0.091358260 0.403916310 0.613186120 H11 H 0.275324680 0.018252760 0.605141110 H12 H 0.220072060 0.088617740 0.461760260 H13 H 0.299947460 0.003034490 0.478873760 H14 H -0.120695040 0.445352360 0.488101720 H15 H 0.015412760 -0.390864590 0.755513260 H16 H 0.045809460 -0.171019240 0.775942360 H17 H 0.023205430 -0.302742400 0.630368290 H18 H 0.174265120 0.782307080 0.763825820 H19 H 0.144602370 0.558574980 0.781111170 H20 H 0.161700990 0.719961200 0.637614510 N1 N -0.095904600 0.417383520 0.510180120 N2 N 0.276004120 0.026279960 0.502021200 N3 N 0.164637100 0.716671450 0.740730420 N4 N 0.024192400 -0.320600860 0.733380970 O1 O 0.339340590 -0.044047590 0.544594210 O2 O -0.157586460 0.478582310 0.555496800 O3 O 0.187404390 0.895538550 0.698020210 O4 O -0.000257490 -0.490430010 0.688201380 #END data_SH1_00263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.2896 _cell_length_b 15.4798 _cell_length_c 28.2323 _cell_angle_alpha 90.0 _cell_angle_beta 64.5195 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.646718530 0.743524950 0.378341350 C2 C 0.648342620 0.806790880 0.419839890 C3 C 0.651831620 0.894796780 0.402193570 C4 C 0.653769270 0.961774980 0.433322920 C5 C 0.652339140 0.944259230 0.483244200 C6 C 0.648824250 0.855848450 0.501266420 C7 C 0.646878990 0.787600500 0.467001210 C8 C 0.649655930 0.804800470 0.335117780 C9 C 0.652627660 0.893578380 0.350316990 C10 C 0.655544440 0.959050060 0.317350740 C11 C 0.655622220 0.939197700 0.267944570 C12 C 0.652642240 0.849997060 0.252382430 C13 C 0.649646280 0.783404110 0.288516850 C14 C 0.751888490 0.679234030 0.359359030 C15 C 0.706986270 0.591626350 0.368305910 C16 C 0.785858250 0.523875050 0.354218060 C17 C 0.912535330 0.540192940 0.330666260 C18 C 0.958386770 0.628197250 0.321537680 C19 C 0.871557410 0.697294220 0.337092370 C20 C 0.536971740 0.683274620 0.399063370 C21 C 0.575385160 0.594100390 0.392620040 C22 C 0.491654490 0.529403670 0.408575790 C23 C 0.366350160 0.550455220 0.431590200 C24 C 0.327015610 0.640059490 0.438199580 C25 C 0.418791300 0.705802020 0.420741710 C26 C 0.205434700 0.659739940 0.460541780 C27 C 0.112805650 0.595212720 0.478152490 C28 C 0.277757150 0.487608190 0.448441860 C29 C 1.081242580 0.643287440 0.298698160 C30 C 1.169013370 0.575372060 0.282964790 C31 C 0.996399190 0.474106820 0.315632940 C32 C 0.647477630 0.839597240 0.549679870 C33 C 0.649379890 0.906655430 0.584314090 C34 C 0.654198190 1.009525820 0.516337160 C35 C 0.652734290 0.831479250 0.204447500 C36 C 0.655695430 0.896866620 0.167975640 C37 C 0.658505650 1.002865970 0.233060520 H1 H 0.656397230 1.028449880 0.420977050 H2 H 0.644246190 0.721263810 0.479791300 H3 H 0.657808440 1.026262250 0.327842190 H4 H 0.647404830 0.716507870 0.277575320 H5 H 0.754439130 0.457476150 0.360518240 H6 H 0.904092060 0.763346290 0.330592750 H7 H 0.518160780 0.461916690 0.404173810 H8 H 0.391139130 0.772983070 0.425351640 H9 H 0.970282170 0.406654210 0.320955980 H10 H 1.116308200 0.708541260 0.291728620 H11 H 0.175198630 0.726219730 0.465641050 H12 H 0.298893320 0.419268100 0.445043140 H13 H 0.096260240 0.462820930 0.482201860 H14 H 1.175830140 0.442540690 0.282671480 H15 H 0.660635860 1.029370990 0.161531120 H16 H 0.660851390 1.070981350 0.241432980 H17 H 0.650531170 0.765309300 0.192487080 H18 H 0.654174930 1.039377790 0.587077290 H19 H 0.656826940 1.077203150 0.506081790 H20 H 0.644860180 0.774033550 0.563466650 N1 N 1.115044750 0.491342870 0.293557600 N2 N 0.160539880 0.509273880 0.469963240 N3 N 0.652796220 0.991169000 0.563090790 N4 N 0.658494530 0.982322260 0.186844300 O1 O 0.003494960 0.604844000 0.498301160 O2 O 1.278876460 0.580886630 0.262610700 O3 O 0.648457960 0.900097450 0.627615310 O4 O 0.656081890 0.888279060 0.124884050 #END data_SH1_00264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.2992 _cell_length_b 17.9202 _cell_length_c 14.3626 _cell_angle_alpha 90.0 _cell_angle_beta 89.9013 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373760740 0.804920390 0.430434880 C2 C 0.351157880 0.814216090 0.527580380 C3 C 0.299567510 0.831170520 0.520210540 C4 C 0.272216730 0.841700820 0.598851070 C5 C 0.294893590 0.835861790 0.688068800 C6 C 0.346799470 0.818810590 0.696028040 C7 C 0.373986670 0.808209130 0.611079400 C8 C 0.329570400 0.818378740 0.366813430 C9 C 0.286347940 0.833714580 0.421767940 C10 C 0.242663940 0.847385300 0.378776880 C11 C 0.240029460 0.846406960 0.279501260 C12 C 0.283380180 0.831014330 0.223736120 C13 C 0.328510000 0.816978430 0.272390380 C14 C 0.416444560 0.858550270 0.411768510 C15 C 0.460256050 0.817192900 0.388766210 C16 C 0.502801520 0.854277800 0.369517630 C17 C 0.503663090 0.933917570 0.372269810 C18 C 0.459709250 0.975915870 0.395360470 C19 C 0.415832740 0.934208450 0.415083380 C20 C 0.397872010 0.728526660 0.415599990 C21 C 0.448883980 0.737574750 0.391115670 C22 C 0.477380140 0.676285250 0.374772650 C23 C 0.456472030 0.603476240 0.382043410 C24 C 0.405157630 0.593937140 0.406653170 C25 C 0.376709380 0.660286210 0.423161550 C26 C 0.385274460 0.523171760 0.413518930 C27 C 0.413003420 0.456498660 0.397356120 C28 C 0.483602790 0.539526680 0.366280290 C29 C 0.460940420 1.053035440 0.397824910 C30 C 0.504252750 1.095504650 0.378415690 C31 C 0.545688730 0.974305210 0.353386070 C32 C 0.368401380 0.813289880 0.782772820 C33 C 0.341947290 0.823658940 0.868069840 C34 C 0.268981330 0.845985230 0.769921590 C35 C 0.280426900 0.830194100 0.127632780 C36 C 0.235849430 0.844030770 0.077985630 C37 C 0.196793410 0.859852520 0.232351970 H1 H 0.233404600 0.854491980 0.595202700 H2 H 0.412736140 0.795449840 0.615664170 H3 H 0.209669210 0.859048550 0.418461030 H4 H 0.361216610 0.805398920 0.231949880 H5 H 0.536206690 0.824521060 0.352054890 H6 H 0.382700810 0.964587600 0.432446570 H7 H 0.515790320 0.681573310 0.356275910 H8 H 0.338375070 0.654252620 0.441578930 H9 H 0.580065240 0.947603370 0.335563300 H10 H 0.428429830 1.084825700 0.414926060 H11 H 0.347122900 0.515454340 0.431792860 H12 H 0.522064460 0.541412590 0.347630380 H13 H 0.483128970 0.425196460 0.361969120 H14 H 0.576390220 1.078337570 0.342561520 H15 H 0.163555010 0.868492970 0.104942770 H16 H 0.162752970 0.871801820 0.268301420 H17 H 0.312473720 0.818798300 0.085478820 H18 H 0.271997800 0.847667410 0.912498980 H19 H 0.230193940 0.858846260 0.770521200 H20 H 0.407006020 0.800620130 0.789471480 N1 N 0.545442140 1.049209120 0.356484720 N2 N 0.462982240 0.471732960 0.373625640 N3 N 0.291260270 0.840166520 0.852904340 N4 N 0.195378420 0.858571080 0.138899300 O1 O 0.399474860 0.391581320 0.401362820 O2 O 0.509659290 1.163187570 0.378493450 O3 O 0.357018430 0.820168030 0.948008350 O4 O 0.228903430 0.844766110 -0.006023490 #END data_SH1_00265 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 21.0709 _cell_length_b 12.4433 _cell_length_c 17.5857 _cell_angle_alpha 99.9896 _cell_angle_beta 77.9332 _cell_angle_gamma 31.5576 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.521584400 0.437808130 0.717822520 C2 C 0.585452390 0.379902980 0.771844740 C3 C 0.601948440 0.264505190 0.806249910 C4 C 0.657263170 0.197303150 0.856529130 C5 C 0.698501930 0.241776240 0.874786940 C6 C 0.682218610 0.357829890 0.840378240 C7 C 0.623425770 0.425101210 0.787758660 C8 C 0.503370960 0.343164230 0.725057890 C9 C 0.551698100 0.241990910 0.777594550 C10 C 0.544931110 0.146963130 0.792464390 C11 C 0.489973080 0.148296930 0.755839780 C12 C 0.441135580 0.249820250 0.702896960 C13 C 0.450502530 0.347708900 0.689191680 C14 C 0.357404820 0.747052660 0.771603860 C15 C 0.379838680 0.764999570 0.695412120 C16 C 0.248624110 1.022385430 0.726709640 C17 C 0.089707660 1.272656330 0.834863910 C18 C 0.066193620 1.256225510 0.911991210 C19 C 0.208377280 0.980030710 0.874999280 C20 C 0.640140710 0.281085510 0.602778160 C21 C 0.552969410 0.479672540 0.592035090 C22 C 0.635671050 0.384520090 0.495602760 C23 C 0.808263260 0.088475000 0.405821830 C24 C 0.896816260 -0.112647670 0.416031640 C25 C 0.804020130 -0.001616510 0.519333550 C26 C 1.063976850 -0.398920830 0.328577080 C27 C 1.158396150 -0.513363470 0.225161880 C28 C 0.898099820 -0.019506320 0.306389210 C29 C -0.088237060 1.499903810 1.016540740 C30 C -0.231158630 1.776578470 1.054829290 C31 C -0.047355120 1.538567110 0.870890810 C32 C 0.722475830 0.400093830 0.858464020 C33 C 0.781163750 0.334456970 0.910694640 C34 C 0.755033430 0.177602790 0.925286990 C35 C 0.388108380 0.250185120 0.667724790 C36 C 0.377955530 0.153617370 0.680648860 C37 C 0.480679040 0.054582100 0.768773350 H1 H 0.670741580 0.110351770 0.883149470 H2 H 0.610513440 0.511823720 0.761538440 H3 H 0.580546630 0.069891690 0.831687820 H4 H 0.414570820 0.424195550 0.649886050 H5 H 0.262212210 1.041589580 0.671039470 H6 H 0.193190680 0.963671990 0.931397320 H7 H 0.573054390 0.529312330 0.485435300 H8 H 0.868002840 -0.148469380 0.528445960 H9 H -0.041141790 1.570508240 0.818941740 H10 H -0.107071650 1.490007170 1.074575340 H11 H 1.131054310 -0.550395220 0.335316460 H12 H 0.842156580 0.114888560 0.291564240 H13 H 1.125210080 -0.376244710 0.150782830 H14 H -0.295104330 1.964336620 0.998787200 H15 H 0.422091260 -0.010789440 0.743342440 H16 H 0.514587520 -0.024537660 0.807315200 H17 H 0.351479940 0.325305130 0.628226830 H18 H 0.834223930 0.174034860 0.978471500 H19 H 0.770901040 0.090392960 0.953536480 H20 H 0.710809900 0.486343040 0.833171670 N1 N -0.195389450 1.770423820 0.973089970 N2 N 1.060376600 -0.299013010 0.223319140 N3 N 0.792904140 0.221652010 0.941418910 N4 N 0.428533530 0.058207090 0.733517350 O1 O 1.305348570 -0.760233910 0.142804430 O2 O -0.372552100 2.004893910 1.144636790 O3 O 0.820209260 0.362520410 0.930847000 O4 O 0.333335980 0.144148510 0.653064130 #END data_SH1_00266 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4894 _cell_length_b 33.3278 _cell_length_c 27.8308 _cell_angle_alpha 90.0 _cell_angle_beta 34.4547 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092989150 0.638784390 0.084168070 C2 C -0.010217470 0.658461230 0.089007310 C3 C -0.018079480 0.701339880 0.099677400 C4 C -0.104302470 0.724805010 0.105476140 C5 C -0.186325310 0.706721180 0.100942380 C6 C -0.178950360 0.663584960 0.090204280 C7 C -0.086491380 0.640199600 0.084420030 C8 C 0.143210090 0.675004130 0.093216200 C9 C 0.075878100 0.711470080 0.102248970 C10 C 0.105750360 0.747451230 0.111221800 C11 C 0.203652080 0.748762950 0.111600160 C12 C 0.271826100 0.712183050 0.102540370 C13 C 0.236735440 0.675049110 0.093287010 C14 C 0.000289030 0.606656180 0.152443140 C15 C 0.084062180 0.568599700 0.113419100 C16 C 0.022037320 0.535713110 0.162945030 C17 C -0.125630760 0.539203730 0.253228390 C18 C -0.210609930 0.577410500 0.292952630 C19 C -0.140228420 0.611143600 0.237958670 C20 C 0.238670250 0.615014140 0.001994430 C21 C 0.230028250 0.573717130 0.021293960 C22 C 0.348352730 0.547152130 -0.043007620 C23 C 0.480152370 0.560437440 -0.129120370 C24 C 0.489659540 0.601956210 -0.149029260 C25 C 0.361964810 0.628748470 -0.078992880 C26 C 0.617817820 0.614509990 -0.232647400 C27 C 0.745991180 0.588289750 -0.303178400 C28 C 0.603175530 0.534850550 -0.196675280 C29 C -0.353534540 0.580465610 0.380449550 C30 C -0.425428270 0.547234730 0.436205280 C31 C -0.193849250 0.506916710 0.306400190 C32 C -0.258846690 0.646374400 0.085898340 C33 C -0.351443400 0.669152820 0.091535900 C34 C -0.275335600 0.729017900 0.106459800 C35 C 0.366492920 0.713787950 0.102982540 C36 C 0.402728920 0.750453430 0.112122440 C37 C 0.237787980 0.784334340 0.120474110 H1 H -0.112103210 0.757080070 0.113507460 H2 H -0.079628350 0.607984670 0.076396100 H3 H 0.056606500 0.775268060 0.118111750 H4 H 0.286541940 0.647465540 0.086458150 H5 H 0.082608890 0.506789670 0.135201430 H6 H -0.201919880 0.639876150 0.266455050 H7 H 0.344675770 0.515976610 -0.030201440 H8 H 0.367049740 0.659822470 -0.092629060 H9 H -0.138783870 0.477358730 0.282286530 H10 H -0.417730670 0.608763570 0.410653600 H11 H 0.626044910 0.645345700 -0.248157000 H12 H 0.605813840 0.503453710 -0.187710420 H13 H 0.815277540 0.529214690 -0.326150030 H14 H -0.382005970 0.487256500 0.429589000 H15 H 0.354636500 0.810871400 0.127146960 H16 H 0.192031660 0.812988950 0.127584770 H17 H 0.417813620 0.686738230 0.096284100 H18 H -0.416207410 0.727773800 0.106101280 H19 H -0.287349300 0.761310010 0.114491840 H20 H -0.254131340 0.614298930 0.077910370 N1 N -0.332900510 0.511065220 0.391127120 N2 N 0.725698800 0.548164770 -0.277061330 N3 N -0.351286790 0.711210210 0.102003300 N4 N 0.330274750 0.784682220 0.120601100 O1 O 0.864308410 0.595947880 -0.379049670 O2 O -0.550193810 0.546373600 0.513763630 O3 O -0.426484430 0.657317740 0.088562910 O4 O 0.484185810 0.755489620 0.113419950 #END data_SH1_00267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.3764 _cell_length_b 23.2371 _cell_length_c 15.4529 _cell_angle_alpha 90.0 _cell_angle_beta 96.9714 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275359050 0.909782950 0.106402480 C2 C 0.305590180 0.898794040 0.199405900 C3 C 0.321278510 0.952690020 0.242970610 C4 C 0.348809580 0.952807250 0.326854180 C5 C 0.361931710 0.899479280 0.371017210 C6 C 0.346271680 0.845065710 0.327587660 C7 C 0.317321810 0.847285020 0.239215950 C8 C 0.275462580 0.975704360 0.101515060 C9 C 0.302826820 0.999784910 0.183031040 C10 C 0.307557540 1.058090010 0.192856140 C11 C 0.285341180 1.094935160 0.122251200 C12 C 0.257745610 1.071006450 0.040016270 C13 C 0.253851430 1.009310780 0.032986670 C14 C 0.308191970 0.881104680 0.036254670 C15 C 0.268059940 0.842561900 -0.016136130 C16 C 0.288250530 0.812426650 -0.082719080 C17 C 0.349076870 0.819269570 -0.100116690 C18 C 0.389725820 0.857987710 -0.047663590 C19 C 0.366254110 0.888735150 0.021714240 C20 C 0.212188850 0.883517920 0.088451470 C21 C 0.209274440 0.844037910 0.015827700 C22 C 0.156831400 0.815723830 -0.011261300 C23 C 0.105102170 0.825381260 0.032553480 C24 C 0.107698390 0.865054800 0.105695070 C25 C 0.164004280 0.893813480 0.131678790 C26 C 0.057339290 0.874090470 0.147681380 C27 C 0.000925820 0.845867090 0.122767690 C28 C 0.050889950 0.797888220 0.007915650 C29 C 0.448549100 0.864302850 -0.065066780 C30 C 0.472714970 0.834070500 -0.133810390 C31 C 0.371892860 0.789864290 -0.166664980 C32 C 0.359187180 0.793661170 0.370948490 C33 C 0.387973840 0.790592400 0.458879640 C34 C 0.389732570 0.897058260 0.455897940 C35 C 0.236370070 1.107074680 -0.027948300 C36 C 0.239848570 1.168563050 -0.022174920 C37 C 0.288953580 1.154227860 0.128588570 H1 H 0.361053970 0.992700360 0.361024570 H2 H 0.305311690 0.807130780 0.205796080 H3 H 0.327918030 1.077253530 0.253414280 H4 H 0.233413910 0.990695050 -0.027855410 H5 H 0.259013090 0.783204860 -0.123023510 H6 H 0.395917420 0.917796670 0.061519370 H7 H 0.153469110 0.785852790 -0.065634310 H8 H 0.166778180 0.923558490 0.186088760 H9 H 0.344805690 0.760166060 -0.208945100 H10 H 0.479169790 0.893011810 -0.026422480 H11 H 0.058791110 0.903527510 0.202189680 H12 H 0.044913790 0.767652510 -0.045831150 H13 H -0.036576580 0.787457280 0.031841260 H14 H 0.445638810 0.775422760 -0.230441420 H15 H 0.270516760 1.231236360 0.066327480 H16 H 0.308804640 1.175720790 0.187387370 H17 H 0.215754120 1.089706090 -0.089424920 H18 H 0.421915360 0.844908160 0.558022240 H19 H 0.402956390 0.935462250 0.493173320 H20 H 0.347719520 0.752922620 0.339222350 N1 N 0.429305040 0.797137600 -0.181564910 N2 N 0.002949470 0.807786970 0.050322160 N3 N 0.401541410 0.846276260 0.495846270 N4 N 0.267675260 1.187850960 0.061115380 O1 O -0.046180140 0.850429700 0.154748980 O2 O 0.523510370 0.836184770 -0.155070610 O3 O 0.401503120 0.748034430 0.503431750 O4 O 0.222640190 1.204437430 -0.077443380 #END data_SH1_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 14.4717 _cell_length_b 32.3478 _cell_length_c 51.976 _cell_angle_alpha 90.0 _cell_angle_beta 161.3108 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350605630 1.105281410 0.609116450 C2 C 0.584135670 1.138652260 0.673007100 C3 C 0.478193300 1.177632440 0.635325380 C4 C 0.652260970 1.211696950 0.681468740 C5 C 0.938638550 1.208518750 0.766900060 C6 C 1.046743300 1.169388590 0.805248330 C7 C 0.854802550 1.134427670 0.753951690 C8 C 0.100026990 1.129367940 0.530935390 C9 C 0.181751300 1.171948130 0.548330090 C10 C -0.010455010 1.198989150 0.486986000 C11 C -0.291700970 1.184926390 0.405843630 C12 C -0.375472980 1.142114720 0.387878600 C13 C -0.165069450 1.114866870 0.454649220 C14 C 0.445405110 1.067866970 0.618089800 C15 C 0.424209900 1.030458310 0.627569770 C16 C 0.498606050 0.993335590 0.636567700 C17 C 0.597074850 0.991769820 0.636527230 C18 C 0.618943400 1.029293720 0.627009780 C19 C 0.537991950 1.067615200 0.617748140 C20 C 0.272910810 1.085240830 0.614453250 C21 C 0.318595710 1.041097040 0.625345970 C22 C 0.262508200 1.017118350 0.631599420 C23 C 0.158817680 1.035922420 0.627319970 C24 C 0.112317990 1.080332050 0.616362060 C25 C 0.174621190 1.104215090 0.610094310 C26 C 0.011869140 1.098232040 0.612306460 C27 C -0.051297110 1.074974810 0.618427710 C28 C 0.098593300 1.013153620 0.633305410 C29 C 0.714544640 1.027433600 0.627049610 C30 C 0.796073860 0.989592850 0.636195200 C31 C 0.675123180 0.955058680 0.645388650 C32 C 1.324453800 1.166645980 0.888036390 C33 C 1.518584070 1.201092460 0.940063520 C34 C 1.124057330 1.241984250 0.816502200 C35 C -0.648406360 1.128815260 0.309081070 C36 C -0.860662340 1.155471770 0.241855320 C37 C -0.494762580 1.210943580 0.341444710 H1 H 0.577848270 1.241330000 0.654639020 H2 H 0.931716230 1.104995500 0.781493140 H3 H 0.045607930 1.231125720 0.498449180 H4 H -0.223716180 1.082831860 0.442402610 H5 H 0.484643940 0.964794920 0.643795070 H6 H 0.552928410 1.095914920 0.610584500 H7 H 0.295032620 0.983895360 0.639805410 H8 H 0.141196640 1.137378190 0.601896470 H9 H 0.665550070 0.925646310 0.652808380 H10 H 0.731593270 1.055179670 0.620002460 H11 H -0.023466230 1.131256760 0.604162600 H12 H 0.126991500 0.979922490 0.641537940 H13 H -0.042218950 1.014744390 0.633536020 H14 H 0.823749540 0.927471050 0.651653930 H15 H -0.905122580 1.216147200 0.218915930 H16 H -0.450836330 1.243288150 0.349271950 H17 H -0.712927270 1.097016000 0.295055700 H18 H 1.526732430 1.262777840 0.932563680 H19 H 1.061532070 1.272287600 0.793090340 H20 H 1.407025900 1.137669690 0.917181750 N1 N 0.767007470 0.954497940 0.645120650 N2 N 0.001303100 1.031660040 0.629085260 N3 N 1.392391820 1.238103800 0.896694010 N4 N -0.757758180 1.196876450 0.265717950 O1 O -0.140244300 1.087327550 0.615718050 O2 O 0.882968490 0.984228230 0.637173580 O3 O 1.766494590 1.202331070 1.013377190 O4 O -1.106464460 1.147244690 0.170285570 #END data_SH1_00269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.721 _cell_length_b 18.6367 _cell_length_c 27.2774 _cell_angle_alpha 90.0 _cell_angle_beta 121.6561 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318096930 0.595143350 0.341153890 C2 C 0.275781310 0.661108210 0.354798230 C3 C 0.188303610 0.687451100 0.303040810 C4 C 0.138649010 0.746178480 0.305469780 C5 C 0.173690000 0.781226060 0.359327790 C6 C 0.261679350 0.755015090 0.411599510 C7 C 0.311302220 0.692958400 0.406734290 C8 C 0.245445950 0.586636000 0.276082840 C9 C 0.169724130 0.641846600 0.254841390 C10 C 0.097112560 0.644224950 0.197718160 C11 C 0.096574530 0.591943910 0.159289550 C12 C 0.172547220 0.536218840 0.180359540 C13 C 0.247397850 0.536066410 0.240905650 C14 C 0.427145950 0.604443120 0.358046470 C15 C 0.488757120 0.548942090 0.397991920 C16 C 0.588907150 0.547170860 0.418672360 C17 C 0.632111940 0.600362050 0.400590920 C18 C 0.570565300 0.656381730 0.360394500 C19 C 0.465474390 0.655877610 0.339882680 C20 C 0.324011840 0.528391040 0.375700490 C21 C 0.425605300 0.502374190 0.408803810 C22 C 0.447729500 0.443065470 0.442845680 C23 C 0.370022730 0.407099520 0.445477970 C24 C 0.267598790 0.432974310 0.412280110 C25 C 0.248207070 0.495659810 0.377080100 C26 C 0.192904420 0.397748610 0.415145580 C27 C 0.210760680 0.335301720 0.449927860 C28 C 0.388164640 0.346866850 0.479208450 C29 C 0.613156860 0.707635870 0.343156590 C30 C 0.717573610 0.709013780 0.363103300 C31 C 0.732999680 0.601136030 0.420130570 C32 C 0.294994130 0.789359340 0.463537780 C33 C 0.246606780 0.851176420 0.469225650 C34 C 0.126360280 0.840855690 0.364285460 C35 C 0.171337290 0.485841040 0.142777080 C36 C 0.097467000 0.485131800 0.082396720 C37 C 0.024890710 0.591804590 0.101087780 H1 H 0.072763460 0.767025200 0.267217870 H2 H 0.377040680 0.672652140 0.445267000 H3 H 0.039398090 0.685141180 0.180683310 H4 H 0.304653430 0.494911030 0.257392060 H5 H 0.636811530 0.506054570 0.448714870 H6 H 0.418413320 0.697246460 0.309886080 H7 H 0.523429860 0.422446780 0.468128830 H8 H 0.172262300 0.515720960 0.352019530 H9 H 0.784343560 0.561464670 0.450124270 H10 H 0.568013050 0.749557270 0.313252380 H11 H 0.116427170 0.416565280 0.390610700 H12 H 0.462186580 0.323924230 0.505327690 H13 H 0.327588610 0.270031620 0.505697130 H14 H 0.845602550 0.651987260 0.416928580 H15 H -0.026593710 0.542268900 0.023357150 H16 H -0.034449630 0.631316770 0.081704210 H17 H 0.227536910 0.444142690 0.158016410 H18 H 0.125839970 0.916406660 0.418740120 H19 H 0.060347440 0.863990490 0.327594470 H20 H 0.360403310 0.770285870 0.502697020 N1 N 0.771628420 0.651827220 0.402392840 N2 N 0.313620930 0.314111610 0.480868600 N3 N 0.160974480 0.872759580 0.415507610 N4 N 0.026192030 0.541958780 0.065928430 O1 O 0.151185850 0.300021910 0.455811000 O2 O 0.763167460 0.751283770 0.350969910 O3 O 0.269077520 0.885666140 0.512488550 O4 O 0.088987630 0.443664610 0.045389360 #END data_SH1_00270 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.4041 _cell_length_b 9.3684 _cell_length_c 25.9459 _cell_angle_alpha 90.0 _cell_angle_beta 88.4963 _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 0.113807320 0.249202360 0.368949840 C2 C 0.138666400 0.372554960 0.339598700 C3 C 0.147883880 0.333278760 0.286379530 C4 C 0.169897050 0.428048650 0.253202420 C5 C 0.183688260 0.565703640 0.271426300 C6 C 0.174525380 0.605984560 0.324938160 C7 C 0.151232940 0.502294910 0.358324220 C8 C 0.109816380 0.135305470 0.326809880 C9 C 0.130215170 0.188006690 0.278547550 C10 C 0.130395850 0.103286650 0.235693840 C11 C 0.110349420 -0.037210840 0.238922130 C12 C 0.089756240 -0.090975800 0.287366630 C13 C 0.090454230 0.002480260 0.331383850 C14 C 0.142366530 0.198675880 0.415613780 C15 C 0.112445320 0.209800910 0.462124190 C16 C 0.130854730 0.170148350 0.508400850 C17 C 0.179699770 0.117799060 0.510472600 C18 C 0.210028160 0.106297640 0.463818780 C19 C 0.188917400 0.149467200 0.416043930 C20 C 0.064378480 0.290312940 0.393777450 C21 C 0.064691060 0.265918420 0.448753420 C22 C 0.024096910 0.295607730 0.478511130 C23 C -0.018491590 0.350739270 0.454985220 C24 C -0.019075200 0.375560910 0.399677170 C25 C 0.024620310 0.342530180 0.370044510 C26 C -0.060510930 0.429003840 0.377281860 C27 C -0.104329960 0.462518430 0.406136030 C28 C -0.060575650 0.382690810 0.483235430 C29 C 0.257285220 0.055450750 0.466252090 C30 C 0.278923780 0.011999950 0.513430800 C31 C 0.200188080 0.076148720 0.556239070 C32 C 0.188032500 0.739567360 0.342192720 C33 C 0.211246940 0.844153540 0.309548330 C34 C 0.206074160 0.665772190 0.239552540 C35 C 0.070430260 -0.227205260 0.290072470 C36 C 0.069412630 -0.321743310 0.246689500 C37 C 0.109574620 -0.127502940 0.196784380 H1 H 0.177225300 0.401155230 0.213050980 H2 H 0.144108160 0.530468950 0.398354120 H3 H 0.145496640 0.140344340 0.198988050 H4 H 0.075258010 -0.035800000 0.367835460 H5 H 0.109133560 0.177476950 0.543889130 H6 H 0.210994620 0.141645280 0.380857850 H7 H 0.023395320 0.278235610 0.519884150 H8 H 0.024853520 0.360343970 0.328743120 H9 H 0.180242350 0.081117120 0.592816150 H10 H 0.280162520 0.046459560 0.431755300 H11 H -0.061328640 0.447869470 0.336151980 H12 H -0.063371490 0.367533500 0.524614390 H13 H -0.130773430 0.457582800 0.481080910 H14 H 0.260948650 -0.002971630 0.590745140 H15 H 0.090069220 -0.324576830 0.169871190 H16 H 0.124124050 -0.096268540 0.159215580 H17 H 0.055014240 -0.268253170 0.325940760 H18 H 0.235038120 0.867104630 0.234118630 H19 H 0.214277800 0.644842030 0.199171390 H20 H 0.181377740 0.770618760 0.381944900 N1 N 0.246236300 0.027288810 0.557051550 N2 N -0.100109220 0.434462200 0.460089910 N3 N 0.218657650 0.794469420 0.257737440 N4 N 0.090477510 -0.259156480 0.200930910 O1 O -0.142825450 0.509842030 0.390656830 O2 O 0.319957610 -0.034161680 0.520216200 O3 O 0.224698230 0.964544730 0.320418940 O4 O 0.053431770 -0.443282980 0.244515280 #END data_SH1_00271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3637 _cell_length_b 12.5623 _cell_length_c 30.3199 _cell_angle_alpha 90.0 _cell_angle_beta 47.8587 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439459170 0.119406970 0.350407110 C2 C 0.453924740 0.043990610 0.385262750 C3 C 0.349789860 -0.029599280 0.420119940 C4 C 0.343993340 -0.104116180 0.454709540 C5 C 0.441222690 -0.108742690 0.456172520 C6 C 0.546323730 -0.034939080 0.421206140 C7 C 0.548036350 0.042042370 0.385495270 C8 C 0.315950960 0.081024920 0.369084480 C9 C 0.265308130 -0.006926830 0.410210490 C10 C 0.155133130 -0.053432040 0.432554210 C11 C 0.090613540 -0.014652100 0.415035280 C12 C 0.141018190 0.073839730 0.373661400 C13 C 0.257369070 0.120065880 0.351411360 C14 C 0.437138740 0.237282540 0.364291090 C15 C 0.536615960 0.294393580 0.310539680 C16 C 0.551606640 0.401034960 0.312832450 C17 C 0.468556030 0.455468470 0.368525520 C18 C 0.368216350 0.398510440 0.422807670 C19 C 0.356421170 0.286234090 0.418002750 C20 C 0.550849930 0.115316290 0.282986540 C21 C 0.606248350 0.219708780 0.260754320 C22 C 0.707279660 0.234073120 0.201533030 C23 C 0.757577830 0.145503670 0.161900860 C24 C 0.702311690 0.040203510 0.183955960 C25 C 0.595987460 0.029289850 0.246716960 C26 C 0.751763610 -0.045040420 0.145192750 C27 C 0.857519290 -0.035732530 0.082608140 C28 C 0.859694010 0.155462490 0.101572930 C29 C 0.288294690 0.451990150 0.476514360 C30 C 0.298571820 0.563679240 0.482174680 C31 C 0.479382770 0.563304430 0.373435950 C32 C 0.639985920 -0.040095700 0.422948610 C33 C 0.639894650 -0.116133490 0.458214470 C34 C 0.440119050 -0.182494200 0.490383780 C35 C 0.077788520 0.110776380 0.356981140 C36 C -0.038091510 0.065800630 0.378650440 C37 C -0.021185560 -0.058701740 0.436252960 H1 H 0.266785490 -0.160293810 0.481303580 H2 H 0.625690500 0.097719740 0.359123600 H3 H 0.115118670 -0.119597890 0.463505330 H4 H 0.296371250 0.186129990 0.320517020 H5 H 0.625580900 0.445756060 0.273102910 H6 H 0.282142600 0.242448580 0.458019650 H7 H 0.750603720 0.311666610 0.183717340 H8 H 0.553539890 -0.048645640 0.263961900 H9 H 0.551360800 0.611927230 0.335314830 H10 H 0.213306670 0.410345130 0.517175260 H11 H 0.711335700 -0.123744760 0.161149720 H12 H 0.906682900 0.230897600 0.081329910 H13 H 0.979899520 0.078784910 0.021194500 H14 H 0.408547690 0.691466040 0.429593950 H15 H -0.161707620 -0.053352880 0.434777880 H16 H -0.065466970 -0.124810860 0.467217440 H17 H 0.114492800 0.176593770 0.326214570 H18 H 0.531272990 -0.239314790 0.516099780 H19 H 0.365503140 -0.240462920 0.517788560 H20 H 0.718623200 0.014458410 0.397092830 N1 N 0.399922110 0.612464370 0.426409180 N2 N 0.905068370 0.070764350 0.065319880 N3 N 0.532841800 -0.185027810 0.490913360 N4 N -0.079853980 -0.020617090 0.419007020 O1 O 0.908885940 -0.104845330 0.044406010 O2 O 0.233951930 0.618949780 0.526886940 O3 O 0.716866210 -0.128084300 0.463218550 O4 O -0.101807190 0.091599720 0.367144270 #END data_SH1_00272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.6446 _cell_length_b 13.2844 _cell_length_c 26.233 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.902664460 0.363126050 0.120925270 C2 C 0.857935170 0.359873320 0.074273840 C3 C 0.873962890 0.440246100 0.039376390 C4 C 0.839896680 0.451227660 -0.004915500 C5 C 0.788515370 0.382963930 -0.016437350 C6 C 0.772110690 0.301887870 0.018502780 C7 C 0.809472270 0.293561720 0.064646060 C8 C 0.945939470 0.453934440 0.108940100 C9 C 0.927853610 0.497838880 0.060601930 C10 C 0.960373920 0.579976420 0.042535080 C11 C 1.012185310 0.621977250 0.071653440 C12 C 1.030658320 0.578191420 0.120337540 C13 C 0.994870970 0.491718660 0.137679160 C14 C 0.865970510 0.373339640 0.171496150 C15 C 0.881484020 0.290232100 0.204860640 C16 C 0.853934430 0.284515200 0.252115660 C17 C 0.809862510 0.360987230 0.268246940 C18 C 0.794022510 0.444859170 0.234873560 C19 C 0.824338680 0.447389590 0.185471020 C20 C 0.940805530 0.265335760 0.128983290 C21 C 0.927306290 0.224095440 0.178827890 C22 C 0.956371620 0.136658420 0.193917980 C23 C 1.000025700 0.086481440 0.160200700 C24 C 1.013847380 0.127542570 0.109977200 C25 C 0.981989760 0.219849760 0.095909560 C26 C 1.056196820 0.078339380 0.077615500 C27 C 1.088349030 -0.013580310 0.090939940 C28 C 1.030775470 -0.002207470 0.173484970 C29 C 0.751282790 0.518525010 0.250870950 C30 C 0.720636170 0.517283990 0.299885290 C31 C 0.780587930 0.358994480 0.315653320 C32 C 0.722254810 0.236195760 0.006980160 C33 C 0.684537700 0.243290330 -0.038742510 C34 C 0.752446700 0.390561970 -0.060693610 C35 C 1.080913160 0.619449320 0.148233500 C36 C 1.117080310 0.705474540 0.131600830 C37 C 1.046743060 0.705035570 0.055208980 H1 H 0.850976510 0.510967380 -0.031761550 H2 H 0.797927830 0.233551100 0.091153080 H3 H 0.947737080 0.614358860 0.006343030 H4 H 1.007964820 0.458061490 0.173900270 H5 H 0.864780180 0.222871090 0.277895460 H6 H 0.813099630 0.509366490 0.160065830 H7 H 0.947048350 0.104125660 0.231155930 H8 H 0.991718040 0.251589440 0.058603770 H9 H 0.789591000 0.299367090 0.342939450 H10 H 0.739169630 0.581268840 0.226328050 H11 H 1.066817010 0.108260050 0.040154160 H12 H 1.023316450 -0.038096590 0.210114710 H13 H 1.093911690 -0.112742970 0.151042930 H14 H 0.718091940 0.429891400 0.364620310 H15 H 1.120311600 0.803823690 0.071050900 H16 H 1.036274770 0.742430080 0.019431670 H17 H 1.095048420 0.587437620 0.184513590 H18 H 0.678205970 0.331417090 -0.103061140 H19 H 0.761331020 0.448635620 -0.088849320 H20 H 0.709653630 0.175594940 0.032722720 N1 N 0.739315420 0.431957330 0.329830140 N2 N 1.071607710 -0.047803400 0.140998840 N3 N 0.704371960 0.325290220 -0.070553330 N4 N 1.095267130 0.742964500 0.083385760 O1 O 1.126411360 -0.063338800 0.065694550 O2 O 0.682393680 0.577684760 0.317997700 O3 O 0.639742770 0.190016260 -0.052849090 O4 O 1.162041810 0.748107020 0.152840520 #END data_SH1_00273 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 14.6962 _cell_length_b 17.8776 _cell_length_c 13.0054 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412979620 0.698409090 0.264763470 C2 C 0.506733410 0.689392800 0.214466110 C3 C 0.496869580 0.671166380 0.106808890 C4 C 0.572297270 0.660649830 0.047159790 C5 C 0.660642130 0.667764620 0.091800010 C6 C 0.671098110 0.686100130 0.200098570 C7 C 0.589498250 0.696631450 0.259602170 C8 C 0.348534540 0.683383470 0.174335780 C9 C 0.399999380 0.667491540 0.082233910 C10 C 0.355738280 0.652437420 -0.007778400 C11 C 0.258600480 0.652526420 -0.010191620 C12 C 0.206350210 0.668471410 0.082203790 C13 C 0.256219560 0.683971790 0.175063160 C14 C 0.397844840 0.645474220 0.355974120 C15 C 0.377281310 0.687726400 0.447781050 C16 C 0.361351220 0.651365180 0.538387800 C17 C 0.365141270 0.571591560 0.541706660 C18 C 0.385791590 0.528694530 0.449611200 C19 C 0.402049370 0.569662240 0.356104340 C20 C 0.398827900 0.775395890 0.314280940 C21 C 0.377886540 0.767282170 0.422251920 C22 C 0.362706910 0.829218310 0.481319020 C23 C 0.367675590 0.901774320 0.435765820 C24 C 0.388716040 0.910374310 0.327146590 C25 C 0.404126810 0.843369850 0.268276290 C26 C 0.393373520 0.980902050 0.283797370 C27 C 0.378255760 1.048217810 0.341141290 C28 C 0.352950790 0.966350230 0.491896860 C29 C 0.389287920 0.451452700 0.453663920 C30 C 0.373315080 0.409711300 0.545992570 C31 C 0.349582140 0.531911490 0.631277620 C32 C 0.756971310 0.692850770 0.242568100 C33 C 0.838949480 0.682571940 0.184586840 C34 C 0.739282910 0.657715430 0.035059200 C35 C 0.112295510 0.668421250 0.079024830 C36 C 0.061484570 0.653124750 -0.012648470 C37 C 0.210299510 0.637673330 -0.099137440 H1 H 0.566729220 0.646917520 -0.033891250 H2 H 0.595977960 0.710338210 0.340492880 H3 H 0.392810390 0.640330770 -0.078015570 H4 H 0.218393560 0.695981650 0.244721440 H5 H 0.345769750 0.681800880 0.608421560 H6 H 0.417557140 0.538608120 0.286659430 H7 H 0.346859140 0.824636680 0.562588620 H8 H 0.419891430 0.848699730 0.187153420 H9 H 0.333743770 0.559304600 0.703421810 H10 H 0.404593170 0.418996250 0.385559080 H11 H 0.408985990 0.987922460 0.203028640 H12 H 0.336911290 0.965178160 0.573210980 H13 H 0.347200740 1.080886910 0.488744440 H14 H 0.342103310 0.428255790 0.698114860 H15 H 0.084092970 0.627190890 -0.164672850 H16 H 0.243668620 0.625224940 -0.171444780 H17 H 0.072761200 0.680217620 0.147356690 H18 H 0.878750710 0.657292460 0.036921290 H19 H 0.737866790 0.643949270 -0.046072620 H20 H 0.765509040 0.706482210 0.323090050 N1 N 0.353585950 0.456861950 0.632165750 N2 N 0.358074780 1.033886990 0.447045180 N3 N 0.821515130 0.664748590 0.079061810 N4 N 0.118914130 0.638142570 -0.099182200 O1 O 0.380553550 1.113005040 0.311330810 O2 O 0.374588970 0.342001940 0.558690650 O3 O 0.917835120 0.687082810 0.213611190 O4 O -0.020958920 0.651526160 -0.024554120 #END data_SH1_00274 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.4447 _cell_length_b 8.6051 _cell_length_c 24.5176 _cell_angle_alpha 90.0 _cell_angle_beta 100.8925 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812221590 0.943115420 0.407110650 C2 C 0.810222890 1.001285490 0.465849950 C3 C 0.752933700 0.978495170 0.478189740 C4 C 0.741557760 1.022474130 0.528591380 C5 C 0.786522510 1.090896490 0.568848230 C6 C 0.844288430 1.114189940 0.556722880 C7 C 0.854039090 1.065856810 0.503022690 C8 C 0.749959670 0.884684930 0.387229540 C9 C 0.716033500 0.907087360 0.430049370 C10 C 0.659066530 0.862832810 0.420971280 C11 C 0.633380990 0.794508430 0.369053060 C12 C 0.667258570 0.771601220 0.325761930 C13 C 0.727083960 0.820214940 0.337391790 C14 C 0.830336700 1.068976940 0.369489440 C15 C 0.881398970 1.020447200 0.348990080 C16 C 0.904971440 1.115727670 0.314572470 C17 C 0.878878690 1.263083190 0.299049710 C18 C 0.827478370 1.312700180 0.319516960 C19 C 0.804336910 1.208062790 0.355667380 C20 C 0.858377750 0.817513050 0.405887190 C21 C 0.898570840 0.866469460 0.371279280 C22 C 0.943362810 0.771501840 0.364402440 C23 C 0.950159430 0.624046230 0.391566670 C24 C 0.909874800 0.573991830 0.426460710 C25 C 0.863416320 0.678308470 0.432348920 C26 C 0.916854930 0.430960270 0.452586540 C27 C 0.962814760 0.325596470 0.447227580 C28 C 0.994694870 0.523324520 0.386081700 C29 C 0.802545990 1.455638980 0.304225460 C30 C 0.824954650 1.561329250 0.268300410 C31 C 0.900893450 1.364110290 0.264336100 C32 C 0.887522860 1.180577480 0.596002740 C33 C 0.878641010 1.229407190 0.649656200 C34 C 0.777432550 1.137570650 0.620501340 C35 C 0.641961840 0.705309070 0.275631070 C36 C 0.582502340 0.656215690 0.263299160 C37 C 0.575939510 0.747585950 0.357624240 H1 H 0.698894430 1.006617670 0.538882040 H2 H 0.896852590 1.082316080 0.493250630 H3 H 0.632647180 0.878392460 0.452454700 H4 H 0.753017930 0.804046650 0.305596770 H5 H 0.943307790 1.082004480 0.298611000 H6 H 0.766024610 1.243111870 0.371340310 H7 H 0.974140310 0.805553220 0.338630400 H8 H 0.832951230 0.642922560 0.458205330 H9 H 0.939022220 1.336627620 0.247169290 H10 H 0.764281400 1.493672430 0.319223990 H11 H 0.887114860 0.392594110 0.478648240 H12 H 1.026663590 0.551141630 0.360919790 H13 H 1.032802900 0.312272310 0.407879970 H14 H 0.891875540 1.575302780 0.224971570 H15 H 0.510799610 0.649613890 0.300399840 H16 H 0.547530660 0.760265760 0.387450860 H17 H 0.666791510 0.687744440 0.243134160 H18 H 0.813486950 1.235473880 0.695302010 H19 H 0.735773870 1.124605310 0.633041540 H20 H 0.930666040 1.198426210 0.587399050 N1 N 0.875455340 1.502031440 0.250415750 N2 N 1.000049560 0.385305790 0.412125870 N3 N 0.820531980 1.201630400 0.657569730 N4 N 0.552910790 0.683622330 0.308417280 O1 O 0.973212440 0.197368020 0.468156640 O2 O 0.806745230 1.689528790 0.252101020 O3 O 0.913274010 1.288908640 0.687378910 O4 O 0.555683900 0.596773210 0.220850900 #END data_SH1_00275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.6959 _cell_length_b 18.0701 _cell_length_c 23.9257 _cell_angle_alpha 90.0 _cell_angle_beta 48.9916 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.853239800 0.249956880 0.499938430 C2 C 0.771500210 0.312769690 0.520248990 C3 C 0.692141660 0.288434130 0.512391360 C4 C 0.611444850 0.335959600 0.527754630 C5 C 0.606102680 0.409596790 0.551542170 C6 C 0.685689600 0.434478760 0.559579650 C7 C 0.769070250 0.382273510 0.542711670 C8 C 0.812083830 0.187162160 0.479644000 C9 C 0.716987310 0.211519030 0.487532370 C10 C 0.666987290 0.164010790 0.472183550 C11 C 0.709212710 0.090372080 0.448381900 C12 C 0.804895000 0.065469140 0.440316180 C13 C 0.854571350 0.117655960 0.457168640 C14 C 0.977550310 0.270238950 0.437079910 C15 C 1.040385350 0.262399230 0.461452140 C16 C 1.153290830 0.277756140 0.413895250 C17 C 1.208572170 0.301516150 0.340190480 C18 C 1.145876420 0.309527140 0.315270310 C19 C 1.027107970 0.292667940 0.367510120 C20 C 0.851810630 0.229671550 0.562795320 C21 C 0.963389880 0.237561000 0.538432950 C22 C 0.981163410 0.222231060 0.585992140 C23 C 0.889017300 0.198448890 0.659690450 C24 C 0.776483850 0.190380980 0.684599950 C25 C 0.762214390 0.207210380 0.632357120 C26 C 0.687824170 0.167320020 0.756095250 C27 C 0.700384430 0.150326900 0.808864800 C28 C 0.902170070 0.182204250 0.710136490 C29 C 1.200232690 0.332570370 0.243771450 C30 C 1.318341940 0.349604740 0.191008560 C31 C 1.322630780 0.317787320 0.289746390 C32 C 0.679784920 0.505913280 0.582646940 C33 C 0.597420720 0.558643790 0.599680530 C34 C 0.526218500 0.460004470 0.567826800 C35 C 0.845119710 -0.005966240 0.417233550 C36 C 0.796796090 -0.058676470 0.400209500 C37 C 0.661878030 0.039984610 0.432101570 H1 H 0.550855690 0.319039790 0.522291130 H2 H 0.829116330 0.399854090 0.548395200 H3 H 0.595453040 0.180944590 0.477670330 H4 H 0.925998710 0.100063330 0.451466530 H5 H 1.202392380 0.272310560 0.430841030 H6 H 0.978985430 0.298332730 0.349906830 H7 H 1.064154360 0.227718160 0.569054120 H8 H 0.678885680 0.201500170 0.649955530 H9 H 1.375797560 0.313342540 0.303568100 H10 H 1.154350650 0.338706580 0.224667920 H11 H 0.603736220 0.161137110 0.775192080 H12 H 0.982978430 0.186690720 0.696321240 H13 H 0.824381170 0.148180690 0.815709750 H14 H 1.456019330 0.351828610 0.184175250 H15 H 0.668148970 -0.065483030 0.398012450 H16 H 0.590419270 0.053803130 0.436572150 H17 H 0.916287790 -0.025056160 0.411050560 H18 H 0.464359940 0.565487260 0.601897850 H19 H 0.463680480 0.446203040 0.563372410 H20 H 0.738610840 0.524988670 0.588811490 N1 N 1.372441120 0.340023320 0.220755290 N2 N 0.813980580 0.159952950 0.779123780 N3 N 0.523158440 0.528932730 0.590087490 N4 N 0.703330820 -0.028945940 0.409829340 O1 O 0.628794190 0.129654130 0.872972950 O2 O 1.374983410 0.370285130 0.126905620 O3 O 0.584213640 0.622696470 0.620369900 O4 O 0.824957920 -0.122722590 0.379508520 #END data_SH1_00276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5073 _cell_length_b 11.2031 _cell_length_c 35.9894 _cell_angle_alpha 90.0 _cell_angle_beta 86.1787 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390436250 1.137762790 0.108549900 C2 C 0.406200090 1.031523420 0.082177150 C3 C 0.391898550 1.065325440 0.044428500 C4 C 0.402427480 0.983693090 0.016328120 C5 C 0.427569600 0.865142290 0.024496560 C6 C 0.442081420 0.830478410 0.062422830 C7 C 0.430136150 0.919800370 0.091019520 C8 C 0.365606050 1.235828190 0.081830640 C9 C 0.367046720 1.190430090 0.044215840 C10 C 0.346872770 1.263372780 0.015852990 C11 C 0.324440710 1.384370300 0.023615200 C12 C 0.322852840 1.430683730 0.061405050 C13 C 0.344616370 1.350209750 0.090290910 C14 C 0.325698570 1.112320840 0.140118460 C15 C 0.359006550 1.129505360 0.175852400 C16 C 0.311421440 1.111486940 0.207883410 C17 C 0.228825520 1.075693360 0.205806220 C18 C 0.194883580 1.058233380 0.169939330 C19 C 0.247542540 1.078358390 0.137024870 C20 C 0.464255790 1.171354120 0.130072800 C21 C 0.443850860 1.165649240 0.169701170 C22 C 0.501097920 1.192285200 0.194132900 C23 C 0.580961840 1.225671120 0.180279380 C24 C 0.601939750 1.231609000 0.140431400 C25 C 0.539443740 1.202714620 0.115863610 C26 C 0.679470160 1.264028820 0.127308510 C27 C 0.742459130 1.293082080 0.151323540 C28 C 0.641261980 1.253520630 0.203731930 C29 C 0.114813770 1.023568550 0.168239320 C30 C 0.061490690 1.003109300 0.200684880 C31 C 0.177930570 1.056232260 0.237318040 C32 C 0.466407940 0.715425740 0.070031720 C33 C 0.478605750 0.625327980 0.041947450 C34 C 0.439146820 0.778937330 -0.002846170 C35 C 0.301045440 1.548012130 0.068618930 C36 C 0.279197460 1.629415860 0.040242140 C37 C 0.303463630 1.462111130 -0.004006220 H1 H 0.392083490 1.006835830 -0.012256480 H2 H 0.440676830 0.895561100 0.119465860 H3 H 0.347476670 1.231451160 -0.012638920 H4 H 0.343773180 1.383181740 0.118642020 H5 H 0.334980150 1.123785370 0.235067740 H6 H 0.223282720 1.065761170 0.110032130 H7 H 0.487311560 1.188674660 0.224024360 H8 H 0.553982090 1.206672790 0.086058560 H9 H 0.198115820 1.067137830 0.265158180 H10 H 0.088955510 1.010336340 0.141685830 H11 H 0.695714360 1.268722170 0.097703520 H12 H 0.630986720 1.251427450 0.233780510 H13 H 0.759673600 1.304867320 0.207310240 H14 H 0.063630950 1.008542010 0.257763340 H15 H 0.267329120 1.631814950 -0.016308920 H16 H 0.302981250 1.435194790 -0.032912290 H17 H 0.299667090 1.583370300 0.096645970 H18 H 0.471150640 0.605524700 -0.014566800 H19 H 0.429742270 0.796945610 -0.031828490 H20 H 0.477374630 0.688706220 0.098162880 N1 N 0.100473980 1.022606740 0.234537290 N2 N 0.715877520 1.284627110 0.189928800 N3 N 0.462817990 0.668096120 0.005636300 N4 N 0.282617130 1.575500390 0.004095070 O1 O 0.812563300 1.322667560 0.142973780 O2 O -0.009712680 0.972520850 0.202577930 O3 O 0.499840290 0.521640230 0.045353450 O4 O 0.259054670 1.734084020 0.043293490 #END data_SH1_00277 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.686 _cell_length_b 16.5518 _cell_length_c 23.184 _cell_angle_alpha 110.4346 _cell_angle_beta 124.0599 _cell_angle_gamma 45.9135 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241640410 0.105062390 0.253052690 C2 C 0.071169480 0.106755730 0.177052190 C3 C -0.106459390 0.217752230 0.142833670 C4 C -0.276837960 0.238000630 0.074520100 C5 C -0.278153900 0.149015570 0.037304470 C6 C -0.099933200 0.037083650 0.071400960 C7 C 0.075702910 0.020120850 0.143424840 C8 C 0.142382330 0.226937540 0.258575590 C9 C -0.062843910 0.291341760 0.192751590 C10 C -0.179324960 0.402511860 0.186114370 C11 C -0.097099460 0.454424160 0.244478480 C12 C 0.109331660 0.390132100 0.310891490 C13 C 0.225733150 0.273305210 0.315172240 C14 C 0.242809690 0.068954840 0.305973240 C15 C 0.486063740 -0.028741780 0.349111010 C16 C 0.528325710 -0.075033970 0.399955290 C17 C 0.331107880 -0.026351600 0.410135980 C18 C 0.085797420 0.071984190 0.366920800 C19 C 0.050897620 0.117542080 0.314078100 C20 C 0.510209640 0.017580570 0.270596010 C21 C 0.649801050 -0.060202750 0.327446700 C22 C 0.894375670 -0.145371930 0.351522830 C23 C 1.010669950 -0.156948330 0.320213580 C24 C 0.871351150 -0.078977860 0.262976530 C25 C 0.614236590 0.009301500 0.239547540 C26 C 0.985764190 -0.090952140 0.233017700 C27 C 1.241396530 -0.178262180 0.255617320 C28 C 1.257560820 -0.241566390 0.342474860 C29 C -0.103910260 0.118480130 0.377217940 C30 C -0.072725810 0.074320490 0.429526610 C31 C 0.363440770 -0.069706230 0.460806860 C32 C -0.102829750 -0.048498770 0.034883240 C33 C -0.276176480 -0.033224610 -0.036801930 C34 C -0.446379530 0.164769440 -0.031881120 C35 C 0.187505530 0.441221360 0.367087410 C36 C 0.073989490 0.557362550 0.363824770 C37 C -0.208142430 0.566605230 0.240704780 H1 H -0.412222700 0.320618660 0.047624730 H2 H 0.210014950 -0.062808560 0.169703190 H3 H -0.333892830 0.452735010 0.137243690 H4 H 0.379963330 0.224037920 0.364286870 H5 H 0.709334060 -0.148409830 0.433049780 H6 H -0.130811760 0.190858120 0.281349370 H7 H 1.003311730 -0.204899000 0.394152600 H8 H 0.507424990 0.068241570 0.196922040 H9 H 0.539877090 -0.142745940 0.495323510 H10 H -0.287172000 0.191674480 0.345342110 H11 H 0.883750770 -0.033376280 0.190389100 H12 H 1.375196220 -0.303321100 0.384761770 H13 H 1.543102890 -0.312708500 0.328687220 H14 H 0.199935690 -0.054503170 0.506467660 H15 H -0.209363860 0.695475280 0.293213210 H16 H -0.363023940 0.620760660 0.193320970 H17 H 0.340965920 0.394128860 0.416748150 H18 H -0.567269120 0.091828240 -0.116274500 H19 H -0.585594360 0.245348860 -0.061340030 H20 H 0.029007850 -0.132113270 0.059768390 N1 N 0.174591870 -0.022187070 0.469228820 N2 N 1.362164560 -0.250465900 0.312052840 N3 N -0.443374090 0.079532390 -0.065604910 N4 N -0.126913700 0.613247570 0.296443320 O1 O 1.361342730 -0.196958020 0.233286230 O2 O -0.225474750 0.108037570 0.443282600 O3 O -0.296119880 -0.102014280 -0.074082470 O4 O 0.126707260 0.611125000 0.409675850 #END data_SH1_00278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5985 _cell_length_b 19.4861 _cell_length_c 18.5601 _cell_angle_alpha 90.0 _cell_angle_beta 59.5045 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.924994590 0.268653760 0.695432750 C2 C 0.921300850 0.223876420 0.764725110 C3 C 0.826582400 0.243768070 0.845198410 C4 C 0.807461270 0.210325390 0.915854170 C5 C 0.881486520 0.155770100 0.909640240 C6 C 0.976987150 0.135464730 0.828858260 C7 C 0.993435750 0.172314850 0.756323810 C8 C 0.822279360 0.316234930 0.744931390 C9 C 0.765943590 0.300319160 0.833077690 C10 C 0.671898400 0.336746810 0.888756130 C11 C 0.629810160 0.390466330 0.859329020 C12 C 0.686069740 0.406774890 0.770701810 C13 C 0.784829990 0.366886960 0.714621360 C14 C 1.038026140 0.307370640 0.644248210 C15 C 1.090382740 0.289794290 0.556760490 C16 C 1.192240710 0.318647000 0.499809850 C17 C 1.246397190 0.366135240 0.527256500 C18 C 1.194202590 0.384073430 0.615209920 C19 C 1.086875310 0.352254040 0.672690430 C20 C 0.918377820 0.227114400 0.627827580 C21 C 1.017120120 0.240648660 0.546705800 C22 C 1.028460870 0.208776500 0.477330060 C23 C 0.942355010 0.162151780 0.485523700 C24 C 0.842737670 0.148278510 0.566967080 C25 C 0.834820410 0.183173500 0.638093590 C26 C 0.759849870 0.103025720 0.574210050 C27 C 0.766248070 0.067818650 0.504158890 C28 C 0.949463830 0.128468460 0.417449610 C29 C 1.247364300 0.430126340 0.641128960 C30 C 1.354171760 0.462303790 0.584860960 C31 C 1.349483520 0.396879350 0.472356700 C32 C 1.048170550 0.082565020 0.823537490 C33 C 1.033162310 0.045304830 0.895012400 C34 C 0.866145370 0.120176530 0.979075150 C35 C 0.644603910 0.458898430 0.742860810 C36 C 0.546455500 0.499145970 0.797717070 C37 C 0.534997590 0.428971790 0.912877220 H1 H 0.736918030 0.224280210 0.977038500 H2 H 1.064215980 0.157876510 0.695555550 H3 H 0.628038740 0.325804140 0.955275350 H4 H 0.827892820 0.378323330 0.648309870 H5 H 1.233336790 0.306299330 0.433748670 H6 H 1.046690310 0.365010690 0.738528070 H7 H 1.101803310 0.218060810 0.415695390 H8 H 0.761119030 0.173465000 0.699328200 H9 H 1.394360150 0.386507960 0.405793010 H10 H 1.209235380 0.443829810 0.706444940 H11 H 0.685373520 0.092338420 0.634536040 H12 H 1.020655970 0.135734190 0.354498850 H13 H 0.873109000 0.060410460 0.376788740 H14 H 1.474007150 0.463648740 0.459269750 H15 H 0.427774140 0.507156590 0.923131630 H16 H 0.487873550 0.420348630 0.979815050 H17 H 0.685843580 0.471450270 0.677028440 H18 H 0.925239280 0.043277310 1.022579420 H19 H 0.797245480 0.131859220 1.041659760 H20 H 1.119490270 0.067046300 0.763719730 N1 N 1.398495780 0.441377210 0.499918400 N2 N 0.867198120 0.084863480 0.426990670 N3 N 0.937116040 0.069069910 0.971388570 N4 N 0.497271000 0.479206170 0.883460700 O1 O 0.698779180 0.027057090 0.503008940 O2 O 1.408703400 0.503401170 0.600458050 O3 O 1.090138670 -0.001951180 0.897884600 O4 O 0.502434110 0.546064460 0.780401170 #END data_SH1_00279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.9191 _cell_length_b 14.3782 _cell_length_c 25.5966 _cell_angle_alpha 90.0 _cell_angle_beta 123.6733 _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 0.418037840 1.176094720 0.536256900 C2 C 0.397053120 1.273000370 0.544380140 C3 C 0.349937010 1.265275480 0.562685940 C4 C 0.324672200 1.343658590 0.572471160 C5 C 0.345078470 1.432960540 0.564502880 C6 C 0.392483410 1.441276450 0.546088090 C7 C 0.417626580 1.356589160 0.536360390 C8 C 0.377873630 1.112217340 0.551876500 C9 C 0.338196100 1.166822890 0.567280330 C10 C 0.298427220 1.123562040 0.582744170 C11 C 0.296361480 1.024351250 0.583580340 C12 C 0.336158370 0.968936660 0.568129560 C13 C 0.377222380 1.017866310 0.552152040 C14 C 0.403146200 1.159561080 0.470491530 C15 C 0.464181730 1.136179810 0.474535450 C16 C 0.462299090 1.118620940 0.421133320 C17 C 0.399806780 1.123508810 0.361504190 C18 C 0.338171870 1.146993180 0.357071090 C19 C 0.342854530 1.164881280 0.414713630 C20 C 0.494087640 1.159622610 0.578285890 C21 C 0.519868850 1.136220790 0.540541530 C22 C 0.586793140 1.118715210 0.568694030 C23 C 0.630931200 1.123701570 0.635447280 C24 C 0.605343380 1.147210760 0.673739980 C25 C 0.534444330 1.165017290 0.641803170 C26 C 0.648525590 1.151863440 0.738353290 C27 C 0.719216730 1.134381970 0.770968220 C28 C 0.699079850 1.106682470 0.666404780 C29 C 0.277913350 1.151532290 0.299087410 C30 C 0.272263320 1.133968850 0.241222790 C31 C 0.394973500 1.106394210 0.305966810 C32 C 0.411909360 1.528100220 0.538492760 C33 C 0.387431730 1.613140850 0.547957600 C34 C 0.321109280 1.514563570 0.573773370 C35 C 0.333795680 0.872893080 0.569087020 C36 C 0.293237970 0.822975300 0.584865780 C37 C 0.257015600 0.976938790 0.598880440 H1 H 0.289219000 1.339741570 0.586244160 H2 H 0.453024330 1.361441210 0.522615240 H3 H 0.268147480 1.162981650 0.594501770 H4 H 0.407239550 0.977689020 0.540494190 H5 H 0.507430210 1.100916570 0.422897810 H6 H 0.297407210 1.182507170 0.412321150 H7 H 0.607412650 1.100992940 0.541405530 H8 H 0.514463900 1.182641610 0.669598620 H9 H 0.438313360 1.088427230 0.304873130 H10 H 0.231749980 1.168943990 0.295269480 H11 H 0.629996390 1.169302450 0.767287420 H12 H 0.722426060 1.088717240 0.641610010 H13 H 0.789286200 1.099317880 0.751543930 H14 H 0.332441140 1.098847400 0.210083500 H15 H 0.227078460 0.849403850 0.610548880 H16 H 0.225785870 1.012619780 0.610998660 H17 H 0.363218160 0.830999060 0.557663830 H18 H 0.323356900 1.657043090 0.572827700 H19 H 0.285664980 1.514891080 0.587542700 H20 H 0.447165800 1.535063440 0.524799550 N1 N 0.335514730 1.111484130 0.250526410 N2 N 0.739433290 1.111881750 0.729261240 N3 N 0.341169640 1.597633100 0.565936600 N4 N 0.256050220 0.883554400 0.599295220 O1 O 0.761873150 1.136436210 0.827376090 O2 O 0.222172320 1.135938760 0.187703140 O3 O 0.400919010 1.693118120 0.542678880 O4 O 0.287179510 0.738988020 0.587247190 #END data_SH1_00280 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.8779 _cell_length_b 19.356 _cell_length_c 14.1666 _cell_angle_alpha 90.0 _cell_angle_beta 44.5241 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.747960200 0.046377060 0.252177110 C2 C 0.782285890 0.008866870 0.127590040 C3 C 0.877641980 0.024191550 0.011495610 C4 C 0.922066530 -0.004049600 -0.110686510 C5 C 0.873768290 -0.048657070 -0.122816050 C6 C 0.777788850 -0.064317640 -0.006409170 C7 C 0.734133700 -0.033264740 0.120026580 C8 C 0.833893070 0.084754980 0.194826040 C9 C 0.909244560 0.070656620 0.052667900 C10 C 0.992715560 0.099823640 -0.018640740 C11 C 1.004927510 0.144177630 0.048073840 C12 C 0.929400420 0.158603670 0.191128930 C13 C 0.842851490 0.126609200 0.261677250 C14 C 0.666831830 0.094476410 0.318117050 C15 C 0.589605490 0.075016850 0.456928400 C16 C 0.509765980 0.111267300 0.534726540 C17 C 0.503202350 0.168326820 0.478097780 C18 C 0.580648300 0.188214260 0.338466440 C19 C 0.663201990 0.148353110 0.260781620 C20 C 0.708825390 -0.002607550 0.368169860 C21 C 0.615318370 0.015567350 0.487576370 C22 C 0.567245660 -0.021637860 0.603244290 C23 C 0.609905010 -0.078418240 0.605294890 C24 C 0.703993990 -0.097012110 0.485504840 C25 C 0.751663110 -0.056177630 0.366231600 C26 C 0.744656910 -0.152103800 0.488571690 C27 C 0.698318000 -0.193338530 0.606300290 C28 C 0.564485180 -0.117845690 0.719535660 C29 C 0.573569880 0.243562620 0.284615910 C30 C 0.491995690 0.283834230 0.360338040 C31 C 0.424104280 0.206825050 0.552188680 C32 C 0.731649180 -0.107577890 -0.019259950 C33 C 0.773930940 -0.138952990 -0.144227730 C34 C 0.915310150 -0.078643010 -0.243976540 C35 C 0.941963120 0.201629830 0.254767300 C36 C 1.027570580 0.233934110 0.186247520 C37 C 1.087883930 0.175072320 -0.019126000 H1 H 0.993663330 0.006644590 -0.199419110 H2 H 0.662582860 -0.044361440 0.207928310 H3 H 1.050404990 0.090058890 -0.125494260 H4 H 0.785747540 0.136776370 0.368406050 H5 H 0.450771010 0.097696430 0.639251770 H6 H 0.721659490 0.162427140 0.156466210 H7 H 0.496933840 -0.009041440 0.694278280 H8 H 0.821884370 -0.069283140 0.275944370 H9 H 0.363148670 0.195662300 0.656867000 H10 H 0.630807980 0.258793960 0.180806370 H11 H 0.814649860 -0.166375300 0.399969390 H12 H 0.494292390 -0.107669900 0.813201620 H13 H 0.572516840 -0.199589870 0.802709090 H14 H 0.361646310 0.288159990 0.551326870 H15 H 1.158425940 0.238988760 -0.003829520 H16 H 1.147771830 0.167204520 -0.125705790 H17 H 0.886199090 0.212704210 0.361202720 H18 H 0.899179950 -0.142146770 -0.341613490 H19 H 0.986546190 -0.069826950 -0.335770250 H20 H 0.660207450 -0.119570420 0.066746470 N1 N 0.419856930 0.260250860 0.496318450 N2 N 0.606305070 -0.170985960 0.718585940 N3 N 0.868205810 -0.120406930 -0.252466960 N4 N 1.097422950 0.216569820 0.046189140 O1 O 0.727036440 -0.242796830 0.620756470 O2 O 0.477900150 0.333393500 0.323753430 O3 O 0.740298770 -0.177690800 -0.167455830 O4 O 1.046572440 0.272572040 0.231593570 #END data_SH1_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 15.5578 _cell_length_b 11.8463 _cell_length_c 22.8484 _cell_angle_alpha 90.0 _cell_angle_beta 126.0972 _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 0.308847730 0.902585150 0.126931670 C2 C 0.300747860 0.773408020 0.124266410 C3 C 0.401474130 0.723621630 0.148511670 C4 C 0.411919590 0.608929810 0.150432700 C5 C 0.322903680 0.538845460 0.128382310 C6 C 0.221278650 0.588354620 0.103919400 C7 C 0.214423980 0.709612340 0.102913880 C8 C 0.424946480 0.921239510 0.155284020 C9 C 0.477527170 0.814143350 0.167509410 C10 C 0.581940430 0.811297160 0.192905430 C11 C 0.638547220 0.914542290 0.207239190 C12 C 0.586147330 1.022648810 0.195062610 C13 C 0.476070650 1.021052120 0.168257720 C14 C 0.228681530 0.958845190 0.053426030 C15 C 0.162136390 1.036851730 0.058706730 C16 C 0.084897710 1.096359450 -0.000852680 C17 C 0.070455540 1.080988120 -0.068119550 C18 C 0.137137590 1.002628690 -0.073840830 C19 C 0.217352710 0.941976080 -0.009519940 C20 C 0.281000930 0.956827240 0.174754340 C21 C 0.194170630 1.035613180 0.132999620 C22 C 0.156508000 1.093589580 0.165233270 C23 C 0.203383440 1.075830740 0.240212710 C24 C 0.290801110 0.996672110 0.282581480 C25 C 0.327564300 0.937721980 0.246080410 C26 C 0.335621400 0.980091380 0.355161400 C27 C 0.300110410 1.037963160 0.392414780 C28 C 0.168428800 1.132184210 0.275586210 C29 C 0.122492250 0.988379380 -0.139244040 C30 C 0.043092310 1.047970390 -0.203825860 C31 C -0.006442210 1.139000820 -0.130094040 C32 C 0.135567250 0.519712430 0.082674380 C33 C 0.140863180 0.398900890 0.083299790 C34 C 0.328974540 0.422324010 0.129220950 C35 C 0.641703090 1.122145460 0.209125640 C36 C 0.751258750 1.125421220 0.235810960 C37 C 0.744282820 0.916644610 0.232983120 H1 H 0.486710510 0.569446610 0.168421010 H2 H 0.139264340 0.748024940 0.084835080 H3 H 0.623258550 0.731967740 0.202539220 H4 H 0.435686880 1.100868140 0.158852080 H5 H 0.033865880 1.155458550 0.001684880 H6 H 0.267821220 0.883169060 -0.012762790 H7 H 0.091376900 1.153233170 0.135070370 H8 H 0.392696720 0.878368640 0.276818260 H9 H -0.059593500 1.199003610 -0.130764400 H10 H 0.171698840 0.930275310 -0.144083050 H11 H 0.400716380 0.921367460 0.387185350 H12 H 0.103763130 1.192616160 0.248236880 H13 H 0.187879210 1.155445820 0.371641410 H14 H -0.074786650 1.165718830 -0.237777950 H15 H 0.873005450 1.015771920 0.264842180 H16 H 0.789506960 0.840139490 0.243575400 H17 H 0.603450510 1.203057200 0.200246900 H18 H 0.249114560 0.273184380 0.108962010 H19 H 0.401508730 0.378324830 0.146636600 H20 H 0.059579310 0.555701650 0.064379230 N1 N -0.018254730 1.122876750 -0.192652140 N2 N 0.213996710 1.113810480 0.346171500 N3 N 0.243949730 0.358463290 0.108171690 N4 N 0.795570390 1.015025700 0.246002180 O1 O 0.333342000 1.030201740 0.455839690 O2 O 0.022989420 1.042284020 -0.264127080 O3 O 0.070959840 0.330239870 0.065907450 O4 O 0.808018800 1.207516890 0.250067380 #END data_SH1_00282 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.9705 _cell_length_b 15.264 _cell_length_c 28.3629 _cell_angle_alpha 90.0 _cell_angle_beta 36.8831 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212143500 0.722010510 0.349702270 C2 C 0.192903970 0.706256950 0.310821210 C3 C 0.154010940 0.620567730 0.331426530 C4 C 0.131588410 0.593054420 0.302945800 C5 C 0.146813050 0.649374250 0.252840380 C6 C 0.185928900 0.735707790 0.231851790 C7 C 0.208358140 0.761590450 0.263403870 C8 C 0.180087200 0.636170720 0.394703770 C9 C 0.146157200 0.577653770 0.382794780 C10 C 0.114028470 0.497120110 0.417784640 C11 C 0.114205910 0.471278480 0.466044610 C12 C 0.148251530 0.529828030 0.478297400 C13 C 0.181358770 0.613942010 0.440118960 C14 C 0.310488650 0.742320540 0.290651700 C15 C 0.318710840 0.826269250 0.307990830 C16 C 0.400991100 0.857231600 0.262364380 C17 C 0.478532400 0.806220700 0.197654280 C18 C 0.470770960 0.721666150 0.179852260 C19 C 0.382586110 0.692003760 0.229701000 C20 C 0.165085920 0.803308220 0.402628500 C21 C 0.229675990 0.863615780 0.376556390 C22 C 0.201948570 0.940725710 0.415645760 C23 C 0.109015030 0.961235620 0.482209330 C24 C 0.043621480 0.900856300 0.508790700 C25 C 0.076268170 0.820493780 0.465598710 C26 C -0.046224110 0.921362160 0.573319100 C27 C -0.079970820 1.001004780 0.617033800 C28 C 0.077232480 1.038318820 0.523941860 C29 C 0.546293540 0.672783070 0.117047410 C30 C 0.634592660 0.701216290 0.066786200 C31 C 0.563420500 0.834341700 0.149557690 C32 C 0.200401880 0.789733250 0.183276270 C33 C 0.178523830 0.765118490 0.151311920 C34 C 0.125418690 0.624896340 0.222342100 C35 C 0.148111820 0.504159740 0.525154000 C36 C 0.115446630 0.420729010 0.563621640 C37 C 0.082508010 0.390571910 0.502870350 H1 H 0.102287940 0.529000340 0.317541780 H2 H 0.237584600 0.825749890 0.248386660 H3 H 0.088175540 0.451958990 0.409776650 H4 H 0.207012440 0.658467750 0.448581510 H5 H 0.408969440 0.920078270 0.274145650 H6 H 0.375505400 0.629106440 0.217311960 H7 H 0.249116010 0.987133200 0.397247400 H8 H 0.028467330 0.774669880 0.484577850 H9 H 0.575401560 0.896447880 0.158515750 H10 H 0.541251410 0.609765190 0.103296180 H11 H -0.095444730 0.876880610 0.593586680 H12 H 0.121183810 1.087021760 0.508271980 H13 H -0.033249700 1.112542960 0.616553310 H14 H 0.697115120 0.806102690 0.054160160 H15 H 0.060137700 0.308738310 0.574692390 H16 H 0.055954080 0.342889610 0.496984100 H17 H 0.173300670 0.547240070 0.534655290 H18 H 0.124605280 0.660743910 0.153268150 H19 H 0.096042900 0.561805340 0.234903120 H20 H 0.229474520 0.854114000 0.167296320 N1 N 0.635192980 0.784990920 0.089086410 N2 N -0.010562940 1.055922650 0.586337670 N3 N 0.140483060 0.679211140 0.175340890 N4 N 0.083473850 0.367986930 0.547952970 O1 O -0.157229930 1.025933720 0.674495890 O2 O 0.705612640 0.663936310 0.010065710 O3 O 0.188195200 0.807026460 0.108153820 O4 O 0.112026830 0.391173000 0.606021990 #END data_SH1_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 9.9989 _cell_length_b 8.82 _cell_length_c 89.1081 _cell_angle_alpha 90.0 _cell_angle_beta 153.8579 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440048100 0.750026030 0.898769200 C2 C 0.354405610 0.699993420 0.874211400 C3 C 0.032521840 0.719390240 0.839343760 C4 C -0.092588700 0.681527150 0.813224900 C5 C 0.096315750 0.622840250 0.820599510 C6 C 0.420473060 0.603013280 0.855630340 C7 C 0.541107170 0.644617200 0.882220560 C8 C 0.132711510 0.800054800 0.874202020 C9 C -0.103226130 0.780670570 0.839337920 C10 C -0.396055170 0.818527900 0.813212320 C11 C -0.467054210 0.877196190 0.820577330 C12 C -0.230774750 0.897014180 0.855604700 C13 C 0.074073270 0.855415960 0.882202070 C14 C 0.592427030 0.624411410 0.923332330 C15 C 0.888515240 0.673089590 0.958197900 C16 C 1.064126740 0.578038350 0.984319850 C17 C 0.953376500 0.430773120 0.976949490 C18 C 0.655588540 0.381007140 0.941920520 C19 C 0.479505520 0.485405350 0.915327100 C20 C 0.680686730 0.875648040 0.923331180 C21 C 0.942564990 0.826928510 0.958197270 C22 C 1.184970610 0.921954190 0.984319380 C23 C 1.177751940 1.069236480 0.976949280 C24 C 0.914953530 1.119051890 0.941920490 C25 C 0.665467550 1.014681690 0.915326510 C26 C 0.910306200 1.261918140 0.935063330 C27 C 1.156388940 1.367332750 0.961184620 C28 C 1.416663670 1.170009260 1.002378370 C29 C 0.550478050 0.238156860 0.935062350 C30 C 0.722420900 0.132704910 0.961183060 C31 C 1.121388680 0.329974610 1.002378000 C32 C 0.601378840 0.546068100 0.862492110 C33 C 0.485447410 0.504039180 0.836374450 C34 C -0.018175210 0.582664850 0.795173870 C35 C -0.301977830 0.953937830 0.862457320 C36 C -0.603974360 0.995949270 0.836332140 C37 C -0.759418810 0.917346090 0.795144850 H1 H -0.333701160 0.695012420 0.786818120 H2 H 0.782359660 0.630615650 0.908498200 H3 H -0.577411290 0.805054920 0.786807830 H4 H 0.253233660 0.869410040 0.908477730 H5 H 1.287314470 0.611877140 1.010725550 H6 H 0.256893940 0.450243390 0.889049900 H7 H 1.384364890 0.888079490 1.010725000 H8 H 0.467555200 1.049889210 0.889049910 H9 H 1.345381190 0.357579710 1.029159740 H10 H 0.329162210 0.200013320 0.909080970 H11 H 0.715826120 1.300106100 0.909082350 H12 H 1.621269220 1.142366090 1.029160070 H13 H 1.579775730 1.380936340 1.013493250 H14 H 1.136142910 0.119030290 1.013491720 H15 H -1.034477990 1.001370650 0.784022940 H16 H -0.949290940 0.906340380 0.768364270 H17 H -0.127823060 0.969129600 0.888437070 H18 H 0.079032520 0.498589450 0.784065610 H19 H -0.256790020 0.593667610 0.768391430 H20 H 0.842902150 0.530872240 0.888474270 N1 N 1.011524130 0.192133260 0.994705170 N2 N 1.403736700 1.307862830 0.994706370 N3 N 0.164831120 0.527722040 0.802850390 N4 N -0.819681590 0.972275480 0.802812430 O1 O 1.177525270 1.495430790 0.958197770 O2 O 0.653504910 0.004604410 0.958195730 O3 O 0.622376200 0.452987360 0.839366160 O4 O -0.693112580 1.046974910 0.839314430 #END data_SH1_00284 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0177 _cell_length_b 24.6304 _cell_length_c 9.0821 _cell_angle_alpha 90.0 _cell_angle_beta 89.5783 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225844420 0.557464140 0.157458790 C2 C 0.300931120 0.569566250 0.274969610 C3 C 0.366400670 0.610757130 0.223048670 C4 C 0.439276870 0.627703480 0.310866060 C5 C 0.450259850 0.604500420 0.453819110 C6 C 0.384638560 0.563026670 0.506820820 C7 C 0.309057050 0.546586320 0.410063320 C8 C 0.255431290 0.596139830 0.032903000 C9 C 0.338536060 0.627031700 0.074827260 C10 C 0.376980890 0.664087100 -0.020488990 C11 C 0.334599250 0.672049240 -0.161334370 C12 C 0.250949200 0.641103740 -0.204288500 C13 C 0.213200120 0.602567450 -0.099899170 C14 C 0.223819140 0.497692640 0.110247150 C15 C 0.130034890 0.474977040 0.134998620 C16 C 0.112447310 0.421959690 0.100386390 C17 C 0.187133820 0.389270640 0.039772690 C18 C 0.281701710 0.411857380 0.014546840 C19 C 0.296550470 0.467920410 0.052885570 C20 C 0.123195170 0.566458810 0.211756620 C21 C 0.068420090 0.517084350 0.197161490 C22 C -0.025297980 0.516092110 0.239360950 C23 C -0.068584600 0.564022360 0.297804450 C24 C -0.013901860 0.613864940 0.312814990 C25 C 0.084563890 0.612787240 0.266747630 C26 C -0.056512280 0.660056350 0.369569290 C27 C -0.154388930 0.661908580 0.416003170 C28 C -0.163127290 0.565319560 0.342260280 C29 C 0.353528380 0.379847240 -0.044219220 C30 C 0.340109080 0.323984420 -0.083038990 C31 C 0.173325020 0.335396900 0.002702770 C32 C 0.395921110 0.540815970 0.645444320 C33 C 0.470688640 0.556654970 0.743276870 C34 C 0.522709860 0.620116170 0.547277630 C35 C 0.210453650 0.649132460 -0.340952970 C36 C 0.247008410 0.687290330 -0.446285920 C37 C 0.370524220 0.708996790 -0.262100250 H1 H 0.489407810 0.658579280 0.274454030 H2 H 0.259436780 0.515707050 0.447738420 H3 H 0.439371390 0.687803860 0.008348860 H4 H 0.150846810 0.579122140 -0.130028300 H5 H 0.042632040 0.403927110 0.117916340 H6 H 0.366622210 0.485458070 0.034853910 H7 H -0.067992240 0.479525990 0.229529150 H8 H 0.126449030 0.649584720 0.277116180 H9 H 0.105204980 0.315269390 0.017753410 H10 H 0.424163470 0.396262950 -0.063438730 H11 H -0.016450330 0.697364100 0.381206800 H12 H -0.209118480 0.530070360 0.335014930 H13 H -0.271289590 0.611562810 0.429177490 H14 H 0.234132240 0.266172170 -0.080975330 H15 H 0.355997890 0.742799680 -0.466951900 H16 H 0.432592770 0.733757180 -0.239332170 H17 H 0.148186290 0.626311040 -0.374006280 H18 H 0.584622960 0.609277940 0.748918920 H19 H 0.574770670 0.650721250 0.516822280 H20 H 0.347473510 0.509925030 0.685954640 N1 N 0.244881370 0.305599850 -0.054152990 N2 N -0.201993790 0.610981250 0.396872360 N3 N 0.531345840 0.597594920 0.681193520 N4 N 0.329199520 0.715653700 -0.393818970 O1 O -0.199330640 0.700057270 0.467358170 O2 O 0.397781420 0.292010400 -0.135238390 O3 O 0.487536960 0.540009260 0.867126500 O4 O 0.217441800 0.697753770 -0.569278120 #END data_SH1_00285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 41.8356 _cell_length_b 9.6225 _cell_length_c 14.9479 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124919880 0.330343950 0.095893820 C2 C 0.132794960 0.419784620 0.177910730 C3 C 0.111341480 0.387231940 0.250701370 C4 C 0.114172340 0.455266270 0.330513900 C5 C 0.138394820 0.558421140 0.341452660 C6 C 0.160074180 0.591731290 0.268489230 C7 C 0.156096210 0.517090700 0.185770260 C8 C 0.096680210 0.243254220 0.129623820 C9 C 0.089228570 0.279130070 0.221135920 C10 C 0.064738670 0.213594920 0.264418620 C11 C 0.046623940 0.109749030 0.218747190 C12 C 0.053986020 0.073098630 0.126640010 C13 C 0.080013590 0.145194150 0.084041030 C14 C 0.116995660 0.416166860 0.012328730 C15 C 0.138481810 0.380822150 -0.059843360 C16 C 0.135615000 0.445415330 -0.140822980 C17 C 0.111318260 0.547729260 -0.153593830 C18 C 0.089605510 0.583830760 -0.081262010 C19 C 0.093627590 0.512793880 0.002744640 C20 C 0.153216350 0.242182730 0.063722050 C21 C 0.160661790 0.274289230 -0.028372590 C22 C 0.185201050 0.207256950 -0.070469010 C23 C 0.203378400 0.105611670 -0.022978860 C24 C 0.196022800 0.072752510 0.069722320 C25 C 0.169936310 0.146269170 0.111013140 C26 C 0.213779980 -0.025850950 0.115105820 C27 C 0.239823300 -0.100063620 0.075145390 C28 C 0.228464980 0.034645370 -0.062258670 C29 C 0.066155890 0.683059150 -0.094338960 C30 C 0.061788180 0.754853100 -0.177444360 C31 C 0.107328940 0.616321930 -0.234123960 C32 C 0.183447890 0.691821770 0.279785090 C33 C 0.187771400 0.767181630 0.361590710 C34 C 0.142338210 0.630481970 0.420735470 C35 C 0.036294550 -0.027631980 0.083026400 C36 C 0.010311500 -0.100483530 0.124310470 C37 C 0.021593480 0.040135050 0.259289190 H1 H 0.098358660 0.432736460 0.386221970 H2 H 0.172048520 0.540549900 0.130623680 H3 H 0.058660720 0.238637970 0.333144600 H4 H 0.085847890 0.119233290 0.015364020 H5 H 0.151452510 0.420746580 -0.196100570 H6 H 0.077655170 0.538378310 0.057452340 H7 H 0.191275670 0.229479490 -0.139597940 H8 H 0.164103700 0.123109770 0.180105760 H9 H 0.122421010 0.595946580 -0.291566220 H10 H 0.049871670 0.710684500 -0.040944420 H11 H 0.208503600 -0.051079990 0.184117010 H12 H 0.235596550 0.052540120 -0.130995470 H13 H 0.263500160 -0.111917130 -0.045277640 H14 H 0.081516360 0.761856190 -0.303468920 H15 H -0.013338080 -0.107566840 0.244931030 H16 H 0.014460790 0.060825380 0.327698680 H17 H 0.041576770 -0.055685760 0.014472200 H18 H 0.168046810 0.779280770 0.487461070 H19 H 0.127265570 0.612351710 0.478528440 H20 H 0.199706640 0.717397690 0.225908490 N1 N 0.084264360 0.712121770 -0.244256040 N2 N 0.245161680 -0.060447840 -0.015980600 N3 N 0.165330540 0.727008330 0.429149670 N4 N 0.004960350 -0.057114530 0.214719270 O1 O 0.257057980 -0.188620090 0.108391970 O2 O 0.042078990 0.843701880 -0.196611950 O3 O 0.207420800 0.857074330 0.379169140 O4 O -0.006863170 -0.190639320 0.092653600 #END data_SH1_00286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 27.9005 _cell_length_b 19.9948 _cell_length_c 8.8319 _cell_angle_alpha 90.0 _cell_angle_beta 42.2637 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751412350 0.491686690 0.333919960 C2 C 0.780576890 0.444273630 0.387371040 C3 C 0.846083810 0.413692150 0.183244080 C4 C 0.881192670 0.369501220 0.192531900 C5 C 0.852792390 0.353797020 0.404645940 C6 C 0.786888400 0.384383490 0.610796490 C7 C 0.751960640 0.430613260 0.591916100 C8 C 0.807257120 0.484910810 0.077493080 C9 C 0.862423650 0.438578910 -0.006506450 C10 C 0.917721860 0.425139330 -0.231664940 C11 C 0.920610480 0.457095470 -0.382871890 C12 C 0.865276980 0.503783730 -0.299544930 C13 C 0.808165580 0.516224810 -0.060899310 C14 C 0.675763080 0.473817870 0.458947950 C15 C 0.628272010 0.529699130 0.593980870 C16 C 0.557989230 0.524489290 0.719755750 C17 C 0.531888230 0.463647620 0.716814830 C18 C 0.579375060 0.407196960 0.581298610 C19 C 0.652939840 0.415232150 0.451843980 C20 C 0.742052940 0.563745210 0.411908620 C21 C 0.668862940 0.584764030 0.565183830 C22 C 0.648731010 0.647590970 0.655387940 C23 C 0.700344810 0.692180280 0.597354850 C24 C 0.774105510 0.671374330 0.443198080 C25 C 0.792588520 0.604682470 0.352768220 C26 C 0.823666490 0.714948370 0.388133310 C27 C 0.806277020 0.781492440 0.476427230 C28 C 0.682928420 0.756299380 0.683654380 C29 C 0.553552590 0.348500750 0.579637580 C30 C 0.480527750 0.339566760 0.707349270 C31 C 0.461289090 0.455616290 0.840763240 C32 C 0.759839730 0.368821850 0.815354570 C33 C 0.793836480 0.322941060 0.837482050 C34 C 0.886085490 0.309432340 0.423904430 C35 C 0.868587340 0.534465390 -0.447431880 C36 C 0.924991740 0.522713230 -0.685418050 C37 C 0.975320130 0.445351800 -0.612268370 H1 H 0.930482890 0.345851190 0.041663470 H2 H 0.702756320 0.453910550 0.743883210 H3 H 0.959824330 0.390540140 -0.299013880 H4 H 0.766424910 0.550893810 0.004291220 H5 H 0.521222580 0.565727380 0.822598720 H6 H 0.689135000 0.373661900 0.349794550 H7 H 0.594098540 0.664591430 0.770904520 H8 H 0.847349410 0.588301770 0.237514310 H9 H 0.422226970 0.495038120 0.946311960 H10 H 0.588449170 0.306190030 0.479342310 H11 H 0.878702170 0.699960200 0.273565910 H12 H 0.629289300 0.775944940 0.799573450 H13 H 0.719346490 0.844058040 0.690194780 H14 H 0.386400030 0.392369820 0.926131810 H15 H 1.016957070 0.467216460 -0.918390810 H16 H 1.018730950 0.411340830 -0.688859720 H17 H 0.827677890 0.569294240 -0.387156530 H18 H 0.882904260 0.263028420 0.638182320 H19 H 0.935364260 0.284359380 0.279175960 H20 H 0.710828490 0.391308240 0.969786920 N1 N 0.438197940 0.397814340 0.834801840 N2 N 0.732576910 0.797180340 0.626161140 N3 N 0.858160460 0.295582490 0.625648820 N4 N 0.976688780 0.476122190 -0.750608260 O1 O 0.845243910 0.824049240 0.440131860 O2 O 0.451898460 0.290419010 0.718974330 O3 O 0.775055310 0.305503910 1.007840120 O4 O 0.933428020 0.546730470 -0.831075760 #END data_SH1_00287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.778 _cell_length_b 13.7769 _cell_length_c 49.9707 _cell_angle_alpha 45.6861 _cell_angle_beta 134.3186 _cell_angle_gamma 91.2682 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207709110 0.707927460 0.749951880 C2 C 0.310056090 0.693105500 0.797687120 C3 C 0.060870640 0.908369320 0.728624420 C4 C 0.102703510 0.932762870 0.756144500 C5 C 0.393383930 0.744711940 0.853291250 C6 C 0.645248270 0.527527910 0.923203290 C7 C 0.589401180 0.510620350 0.890590880 C8 C -0.126506400 0.954631970 0.646262600 C9 C -0.206441320 1.068494430 0.635907890 C10 C -0.494879610 1.290720210 0.548875210 C11 C -0.716006430 1.409227770 0.468506600 C12 C -0.637200700 1.295734240 0.478387950 C13 C -0.330301070 1.061574350 0.571585430 C14 C 0.193017400 0.810169610 0.702266690 C15 C 0.408376360 0.560907270 0.771367070 C16 C 0.432886140 0.602656130 0.743890560 C17 C 0.244805650 0.893355850 0.646733930 C18 C 0.027522030 1.145296780 0.576783520 C19 C 0.010543380 1.089508960 0.609367300 C20 C 0.454349840 0.373734620 0.853623220 C21 C 0.568408820 0.293657010 0.864051220 C22 C 0.790663330 0.005189480 0.951096700 C23 C 0.909066380 -0.215865020 1.031427010 C24 C 0.795371710 -0.136917000 1.021470910 C25 C 0.561122500 0.170048950 0.928239830 C26 C 0.911643390 -0.352754390 1.099741120 C27 C 1.144771460 -0.659322410 1.193072230 C28 C 1.134092630 -0.511097120 1.121170800 C29 C -0.153566870 1.425924170 0.482862860 C30 C -0.139891470 1.485754440 0.449115240 C31 C 0.259994970 0.948417500 0.614978080 C32 C 0.925828570 0.346514620 1.017098490 C33 C 0.985720270 0.360113150 1.050876600 C34 C 0.448476500 0.759871090 0.885060860 C35 C -0.853070260 1.412049140 0.400101070 C36 C -1.159566210 1.645078050 0.306807370 C37 C -1.011180090 1.634177340 0.378792070 H1 H -0.080768460 1.092650300 0.705659940 H2 H 0.774578320 0.349943060 0.941734050 H3 H -0.560672070 1.380098140 0.539211480 H4 H -0.267413240 0.974184990 0.580304760 H5 H 0.592854760 0.419123770 0.794405760 H6 H -0.150167460 1.274711090 0.558212130 H7 H 0.880190280 -0.060708470 0.960815660 H8 H 0.473552160 0.233053780 0.919455620 H9 H 0.415226270 0.773961610 0.662155170 H10 H -0.316031810 1.614948850 0.430229230 H11 H 0.828611370 -0.296356890 1.093105930 H12 H 1.231904940 -0.589618150 1.135083330 H13 H 1.406153780 -0.930131630 1.260978960 H14 H 0.092945320 1.262469400 0.500521360 H15 H -1.430207930 1.906229370 0.238987180 H16 H -1.089601310 1.731850600 0.364931190 H17 H -0.796774070 1.329162200 0.406682760 H18 H 0.762522680 0.592840350 0.999513810 H19 H 0.274070820 0.915036780 0.837908670 H20 H 1.114798880 0.184129080 1.069703590 N1 N 0.080277600 1.224183730 0.523149660 N2 N 1.241303950 -0.714380340 1.195492970 N3 N 0.724204510 0.580214520 0.976868710 N4 N -1.214494630 1.741427210 0.304454480 O1 O 1.263972990 -0.867792910 1.266863020 O2 O -0.287267820 1.722407780 0.368528440 O3 O 1.222397270 0.212709060 1.131474550 O4 O -1.368051830 1.764311890 0.233006460 #END data_SH1_00288 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.5218 _cell_length_b 31.2908 _cell_length_c 13.2848 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629235140 0.875438360 0.021830800 C2 C 0.652350070 0.906520650 -0.055606810 C3 C 0.646186370 0.950092680 -0.021614530 C4 C 0.664145530 0.983055980 -0.079529040 C5 C 0.688959290 0.974178100 -0.173566150 C6 C 0.695302660 0.930404170 -0.208265200 C7 C 0.675712450 0.896826960 -0.144457360 C8 C 0.609214950 0.905913710 0.103662070 C9 C 0.619776470 0.949721020 0.075914100 C10 C 0.605106440 0.982224410 0.138503310 C11 C 0.579358110 0.972632630 0.231214810 C12 C 0.568598240 0.928618050 0.259640340 C13 C 0.584839270 0.895546780 0.191074390 C14 C 0.586283610 0.846573820 -0.021723400 C15 C 0.600155830 0.802142020 -0.008857350 C16 C 0.567188570 0.770858080 -0.042502760 C17 C 0.519092010 0.782339150 -0.090292780 C18 C 0.504868410 0.826992340 -0.103497160 C19 C 0.540951350 0.858724480 -0.066740740 C20 C 0.669103830 0.842744890 0.060974750 C21 C 0.650870460 0.799797340 0.041778300 C22 C 0.680565530 0.765615260 0.070693540 C23 C 0.729579550 0.772605130 0.119836370 C24 C 0.748183350 0.815739860 0.139409890 C25 C 0.715430930 0.850655790 0.107472040 C26 C 0.795715070 0.822154240 0.187043620 C27 C 0.828844890 0.787814670 0.219362030 C28 C 0.761221920 0.739203710 0.150690270 C29 C 0.458192370 0.837764300 -0.149875480 C30 C 0.421795230 0.806640510 -0.186942070 C31 C 0.484264120 0.752011900 -0.125751780 C32 C 0.719386430 0.922158290 -0.299465130 C33 C 0.739124440 0.955146020 -0.363982400 C34 C 0.707857550 1.006287170 -0.235199870 C35 C 0.543643420 0.919679000 0.349605620 C36 C 0.527191360 0.952156070 0.418792270 C37 C 0.563655300 1.004253300 0.297392390 H1 H 0.659995630 1.016062440 -0.055700800 H2 H 0.680101870 0.863985410 -0.169110390 H3 H 0.612586780 1.015394590 0.119407040 H4 H 0.577139110 0.862534840 0.211017080 H5 H 0.576698690 0.737253460 -0.033758690 H6 H 0.531000840 0.892188220 -0.075938320 H7 H 0.667753170 0.733043100 0.057150010 H8 H 0.728669070 0.883046020 0.121451790 H9 H 0.491691690 0.718031160 -0.119086760 H10 H 0.447233460 0.870902880 -0.160069510 H11 H 0.809923120 0.854128520 0.201967970 H12 H 0.750444030 0.706065240 0.139157730 H13 H 0.830080640 0.722059740 0.219080490 H14 H 0.414014690 0.741301720 -0.196162720 H15 H 0.528137240 1.017670390 0.432123990 H16 H 0.570083030 1.037879660 0.282277990 H17 H 0.535449830 0.887030420 0.371474140 H18 H 0.744759160 1.020727060 -0.367958280 H19 H 0.704802840 1.039779710 -0.215291660 H20 H 0.724306180 0.889694420 -0.325987500 N1 N 0.439291510 0.763728310 -0.170409930 N2 N 0.807152540 0.746715580 0.196746940 N3 N 0.731032050 0.997007910 -0.323294300 N4 N 0.539510030 0.994305360 0.384108500 O1 O 0.871267800 0.789604360 0.261782650 O2 O 0.379751570 0.812336960 -0.228834900 O3 O 0.760921800 0.951713080 -0.445472620 O4 O 0.505011980 0.948103460 0.499734290 #END data_SH1_00289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.6367 _cell_length_b 9.7589 _cell_length_c 35.7134 _cell_angle_alpha 90.0 _cell_angle_beta 135.0999 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001507210 0.749844850 0.375606810 C2 C 0.054741720 0.848247300 0.419681370 C3 C 0.034366590 0.988674190 0.402812240 C4 C 0.074696510 1.093452930 0.436195360 C5 C 0.136922660 1.063321910 0.487697440 C6 C 0.157753760 0.922234970 0.504948060 C7 C 0.113452930 0.815589310 0.468287160 C8 C -0.051432500 0.849074240 0.331773780 C9 C -0.030656610 0.989180980 0.348982240 C10 C -0.070671510 1.094583930 0.315854690 C11 C -0.132966780 1.065416870 0.264283380 C12 C -0.154204010 0.924656720 0.246692000 C13 C -0.110223790 0.817326460 0.283092120 C14 C 0.124066540 0.651018460 0.392986130 C15 C 0.076312110 0.510755630 0.386057740 C16 C 0.169007750 0.405659850 0.399179870 C17 C 0.312903040 0.435302110 0.419711350 C18 C 0.361720680 0.576222280 0.426789060 C19 C 0.259897950 0.683215270 0.412372050 C20 C -0.121349250 0.651038740 0.357995860 C21 C -0.073962370 0.510767730 0.364633780 C22 C -0.166939410 0.405683200 0.351286920 C23 C -0.310765930 0.435342620 0.330808710 C24 C -0.359222450 0.576268250 0.324017900 C25 C -0.257115330 0.683250650 0.338662060 C26 C -0.498737630 0.603863740 0.304157850 C27 C -0.601861800 0.498783040 0.289373770 C28 C -0.409351810 0.333046330 0.316673640 C29 C 0.501299990 0.603804240 0.446700630 C30 C 0.604155230 0.498712800 0.461269980 C31 C 0.411215830 0.332995820 0.433627860 C32 C 0.218133550 0.894180950 0.554911360 C33 C 0.262881920 0.998922160 0.591937860 C34 C 0.179700490 1.165293640 0.523094960 C35 C -0.214643990 0.897537160 0.196664790 C36 C -0.259065830 1.002971060 0.159896270 C37 C -0.175418500 1.168049430 0.229137570 H1 H 0.060543790 1.199794890 0.424476880 H2 H 0.128155200 0.709762760 0.480468410 H3 H -0.056218110 1.200703920 0.327828670 H4 H -0.125229750 0.711728850 0.270657790 H5 H 0.135798650 0.299430540 0.394356320 H6 H 0.294399240 0.788927530 0.417383050 H7 H -0.134003950 0.299450000 0.355893230 H8 H -0.291354100 0.788964970 0.333864180 H9 H 0.384093330 0.225253350 0.429666840 H10 H 0.538711260 0.708326220 0.452118720 H11 H -0.535888890 0.708388890 0.298949270 H12 H -0.382505290 0.225300470 0.320414090 H13 H -0.615454820 0.288343610 0.287269180 H14 H 0.617205740 0.288271830 0.462941130 H15 H -0.264509970 1.213456040 0.155376700 H16 H -0.163582260 1.275702080 0.238933460 H17 H -0.230918590 0.793139430 0.183183800 H18 H 0.268973270 1.209319890 0.596971290 H19 H 0.168184310 1.273127320 0.513560580 H20 H 0.234104520 0.789533770 0.568140240 N1 N 0.545907180 0.363855490 0.452846680 N2 N -0.543965620 0.363919670 0.297515690 N3 N 0.237951350 1.133977580 0.571300250 N4 N -0.233747100 1.137635500 0.180859540 O1 O -0.726973470 0.510807180 0.271554870 O2 O 0.729305120 0.510723010 0.479121980 O3 O 0.317032390 0.986483930 0.636752560 O4 O -0.313225770 0.991375590 0.115058900 #END data_SH1_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 34.9182 _cell_length_b 10.297 _cell_length_c 48.9077 _cell_angle_alpha 90.0 _cell_angle_beta 32.2471 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405232890 1.388242100 0.460361740 C2 C 0.454064760 1.271650060 0.436774550 C3 C 0.503861730 1.302515740 0.428399610 C4 C 0.552483120 1.211876560 0.407575290 C5 C 0.553745140 1.086864100 0.394186500 C6 C 0.503787690 1.055102150 0.402506710 C7 C 0.453626640 1.153981390 0.424556760 C8 C 0.432464630 1.488970820 0.464558860 C9 C 0.490632250 1.435585310 0.445415970 C10 C 0.522905400 1.509359520 0.445618220 C11 C 0.498827530 1.639136120 0.464818340 C12 C 0.440313600 1.693519900 0.484146050 C13 C 0.408119940 1.611812200 0.483090240 C14 C 0.409250120 1.435033960 0.428204140 C15 C 0.338967410 1.431153560 0.458185400 C16 C 0.330338630 1.468965890 0.436826770 C17 C 0.391050720 1.512212440 0.384850430 C18 C 0.461951080 1.516386790 0.354442010 C19 C 0.468180140 1.475513980 0.378729160 C20 C 0.325148990 1.357277530 0.511911460 C21 C 0.287469660 1.383536070 0.509441780 C22 C 0.215210780 1.362509440 0.551413870 C23 C 0.177318930 1.314553250 0.597576830 C24 C 0.214883490 1.287906540 0.600347350 C25 C 0.291002180 1.311694540 0.555075090 C26 C 0.177674840 1.241463810 0.645241820 C27 C 0.101937900 1.217189120 0.690675720 C28 C 0.104207760 1.291494550 0.641190890 C29 C 0.520392590 1.558440810 0.304138610 C30 C 0.515247640 1.599476140 0.279314050 C31 C 0.385421090 1.551611320 0.361302490 C32 C 0.505469320 0.933744300 0.389398370 C33 C 0.554991370 0.834112960 0.367416400 C34 C 0.601794850 0.991472470 0.372992620 C35 C 0.417404530 1.819312120 0.502660110 C36 C 0.448778300 1.902080040 0.504016810 C37 C 0.529532390 1.718115950 0.465930770 H1 H 0.590456990 1.232639830 0.400897930 H2 H 0.415962890 1.132026400 0.431040430 H3 H 0.566697690 1.471543780 0.431455830 H4 H 0.364415070 1.650728840 0.497346260 H5 H 0.278122800 1.466957460 0.458524580 H6 H 0.520639340 1.477960690 0.356641500 H7 H 0.185662660 1.381460320 0.550550610 H8 H 0.319905210 1.292390650 0.556432950 H9 H 0.334710400 1.551666420 0.381071470 H10 H 0.573392920 1.561928350 0.281173800 H11 H 0.205121490 1.221313320 0.647709830 H12 H 0.071990680 1.308625290 0.642552580 H13 H 0.016384830 1.229715030 0.715857050 H14 H 0.438829820 1.620522860 0.295405010 H15 H 0.528601920 1.897006580 0.484875820 H16 H 0.573376010 1.685578840 0.452304200 H17 H 0.373898450 1.860720690 0.517132260 H18 H 0.637162350 0.805420750 0.345256720 H19 H 0.640886430 1.006718340 0.365477650 H20 H 0.468521560 0.909110220 0.395433510 N1 N 0.443447070 1.591849140 0.312346520 N2 N 0.069938790 1.246340130 0.684093620 N3 N 0.601781600 0.874709460 0.360762280 N4 N 0.505792080 1.839836120 0.484212750 O1 O 0.063679890 1.176555730 0.732177480 O2 O 0.562756010 1.638169390 0.235453810 O3 O 0.561390520 0.724271710 0.354417980 O4 O 0.433137600 2.013848570 0.519364580 #END data_SH1_00291 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.4226 _cell_length_b 20.9657 _cell_length_c 31.129 _cell_angle_alpha 90.0 _cell_angle_beta 50.0244 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191576420 0.597187580 0.607282590 C2 C 0.285211250 0.636498710 0.592677680 C3 C 0.249703050 0.699268310 0.617399820 C4 C 0.320678550 0.742261340 0.609584370 C5 C 0.429820270 0.724793310 0.576922020 C6 C 0.466137070 0.661702430 0.551912520 C7 C 0.388210490 0.618165310 0.561403400 C8 C 0.098818910 0.644211440 0.642980250 C9 C 0.135567690 0.703989790 0.648204890 C10 C 0.065521890 0.752814820 0.678452280 C11 C -0.043879230 0.744381520 0.704779330 C12 C -0.081441320 0.684349910 0.699702860 C13 C -0.004462620 0.634411660 0.667375190 C14 C 0.208307330 0.573273190 0.555544170 C15 C 0.201088020 0.504530120 0.556529780 C16 C 0.213633130 0.473188890 0.514142280 C17 C 0.233844820 0.508720820 0.469021230 C18 C 0.241208640 0.577918750 0.467749810 C19 C 0.227406000 0.608654300 0.513403590 C20 C 0.173992010 0.534762990 0.637926940 C21 C 0.180079420 0.480948680 0.606974550 C22 C 0.166670700 0.420469140 0.626913750 C23 C 0.146680860 0.410845310 0.678373810 C24 C 0.140444190 0.464777890 0.709755640 C25 C 0.155122570 0.527521170 0.686956460 C26 C 0.121061520 0.454927780 0.759546070 C27 C 0.106256440 0.392854120 0.782889920 C28 C 0.132520110 0.350699940 0.700493000 C29 C 0.260802290 0.611874540 0.423857110 C30 C 0.274764930 0.582130210 0.378059970 C31 C 0.247165220 0.479482220 0.425049160 C32 C 0.572017510 0.645273110 0.520348530 C33 C 0.650714600 0.687948730 0.510442390 C34 C 0.505058850 0.766394410 0.567649780 C35 C -0.187562750 0.676680150 0.725370840 C36 C -0.265326750 0.725821280 0.757704210 C37 C -0.118209730 0.792164990 0.735881710 H1 H 0.296028080 0.789707220 0.627702200 H2 H 0.413844950 0.570904030 0.543079490 H3 H 0.091108890 0.798180480 0.683015800 H4 H -0.031025480 0.589313480 0.663129690 H5 H 0.208583800 0.421589340 0.513895350 H6 H 0.232642620 0.660229670 0.513160570 H7 H 0.170868350 0.379249790 0.604463300 H8 H 0.150728170 0.568311120 0.709789810 H9 H 0.242951700 0.428178560 0.422597590 H10 H 0.266425230 0.663389130 0.422510950 H11 H 0.116268430 0.494739490 0.783228400 H12 H 0.135868940 0.307863230 0.679923510 H13 H 0.103573610 0.298824830 0.764878580 H14 H 0.275753400 0.492289650 0.351109430 H15 H -0.274523010 0.818172870 0.782893840 H16 H -0.097240810 0.838385230 0.741849860 H17 H -0.216341760 0.632192860 0.721853490 H18 H 0.661774300 0.779462790 0.530166650 H19 H 0.485042470 0.814309150 0.584680710 H20 H 0.599874840 0.598440220 0.501551860 N1 N 0.266091290 0.514101630 0.383148510 N2 N 0.113836590 0.343050290 0.748989620 N3 N 0.607206780 0.748685630 0.536741260 N4 N -0.220628110 0.782909220 0.760196990 O1 O 0.088829600 0.378464960 0.826175070 O2 O 0.292306800 0.607017970 0.337338490 O3 O 0.745709320 0.678771000 0.483500280 O4 O -0.360417510 0.724503100 0.782071830 #END data_SH1_00292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 23.3422 _cell_length_b 22.1734 _cell_length_c 13.7224 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157237400 0.531951490 0.927079320 C2 C 0.120254040 0.589033390 0.932249670 C3 C 0.077612920 0.583178670 1.007981880 C4 C 0.039952040 0.629126520 1.025092650 C5 C 0.043010510 0.682788030 0.967802850 C6 C 0.085815070 0.689002990 0.891457710 C7 C 0.124491430 0.639304310 0.876346070 C8 C 0.131160540 0.492880490 1.007939260 C9 C 0.084293650 0.524302790 1.054333580 C10 C 0.054889160 0.497506920 1.128715980 C11 C 0.070746470 0.438438740 1.160183780 C12 C 0.117870050 0.406538160 1.113831950 C13 C 0.147469570 0.436738170 1.035798970 C14 C 0.156211200 0.501564080 0.826692700 C15 C 0.213587610 0.497103430 0.787855030 C16 C 0.222485470 0.471359580 0.698693690 C17 C 0.174852280 0.448963510 0.644352210 C18 C 0.116983570 0.453294280 0.682980460 C19 C 0.109904080 0.480809580 0.777234300 C20 C 0.221327040 0.544344490 0.941432810 C21 C 0.253460190 0.523301340 0.858112720 C22 C 0.311624420 0.529928530 0.855756610 C23 C 0.340337070 0.557706550 0.935927430 C24 C 0.308278890 0.578994330 1.020033360 C25 C 0.247085640 0.570939110 1.018950910 C26 C 0.336506530 0.605840960 1.097286820 C27 C 0.397364360 0.614252260 1.099672780 C28 C 0.399103090 0.565579910 0.937406050 C29 C 0.071151650 0.431458330 0.629759270 C30 C 0.077351920 0.403941920 0.535850690 C31 C 0.181368460 0.422480820 0.553784370 C32 C 0.088403020 0.741161750 0.836387740 C33 C 0.050285780 0.791087220 0.850352580 C34 C 0.005984420 0.730682890 0.981956370 C35 C 0.132881060 0.349347950 1.144874080 C36 C 0.103932140 0.318573040 1.222393870 C37 C 0.042481710 0.409184470 1.235086400 H1 H 0.007526350 0.625848400 1.081537320 H2 H 0.156696750 0.643138980 0.819733660 H3 H 0.019526520 0.520147360 1.164765490 H4 H 0.182723050 0.413639320 1.000370440 H5 H 0.265155520 0.467468740 0.667896010 H6 H 0.067056790 0.484433820 0.807201130 H7 H 0.336743750 0.514506490 0.794035060 H8 H 0.222476290 0.586532660 1.081057350 H9 H 0.222904750 0.417384800 0.519482810 H10 H 0.027909970 0.434456140 0.657849060 H11 H 0.313050350 0.621842590 1.160234320 H12 H 0.426321090 0.551086990 0.877870220 H13 H 0.468045630 0.597461170 1.014259000 H14 H 0.140958310 0.382470220 0.437988600 H15 H 0.037374370 0.332521930 1.318107800 H16 H 0.006903020 0.429572960 1.273665480 H17 H 0.167886230 0.325212920 1.110867900 H18 H -0.017457280 0.815486410 0.937843450 H19 H -0.027194130 0.729930130 1.037180970 H20 H 0.120098100 0.746247780 0.779390840 N1 N 0.135789230 0.401797800 0.504277080 N2 N 0.424985530 0.591871710 1.013797300 N3 N 0.009837760 0.780626570 0.926971770 N4 N 0.058321470 0.353613670 1.263192630 O1 O 0.426733080 0.637170240 1.163402320 O2 O 0.040314520 0.383219210 0.482581140 O3 O 0.048551030 0.839016820 0.806513130 O4 O 0.113329250 0.268453240 1.255757950 #END data_SH1_00293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.282 _cell_length_b 15.8468 _cell_length_c 21.4489 _cell_angle_alpha 90.0 _cell_angle_beta 118.9054 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250021550 0.311861560 0.499986560 C2 C 0.144934290 0.258634970 0.486457190 C3 C 0.048434370 0.279261460 0.417964530 C4 C -0.054383170 0.238996100 0.395206370 C5 C -0.065776120 0.176607200 0.439431100 C6 C 0.030975620 0.155514320 0.508431250 C7 C 0.137425540 0.199737150 0.529938650 C8 C 0.203222440 0.365080490 0.431910370 C9 C 0.084127990 0.344437480 0.384561510 C10 C 0.025414580 0.384698510 0.320531740 C11 C 0.082375160 0.447097080 0.300796690 C12 C 0.202227700 0.468203640 0.348179940 C13 C 0.260225000 0.423986520 0.415026950 C14 C 0.296810010 0.365063610 0.568070540 C15 C 0.415895130 0.344406500 0.615428510 C16 C 0.474593280 0.384648530 0.679468270 C17 C 0.417633740 0.447055250 0.699196980 C18 C 0.297792340 0.468179110 0.651802460 C19 C 0.239803730 0.423968570 0.584951850 C20 C 0.355115740 0.258644730 0.513512250 C21 C 0.451596800 0.279240270 0.582021810 C22 C 0.554408540 0.238962610 0.604787840 C23 C 0.565805110 0.176579410 0.560561180 C24 C 0.469075870 0.155521780 0.491542890 C25 C 0.362639480 0.199770510 0.470019290 C26 C 0.481030780 0.094997890 0.449129780 C27 C 0.586246560 0.050300190 0.469642770 C28 C 0.667803880 0.133849530 0.580931900 C29 C 0.243442290 0.528720900 0.671422210 C30 C 0.299723330 0.573371120 0.737717850 C31 C 0.472858480 0.489750620 0.763328620 C32 C 0.019017480 0.095000560 0.550849920 C33 C -0.086216450 0.050336680 0.530356750 C34 C -0.167791470 0.133909560 0.419078640 C35 C 0.256583080 0.528728360 0.328548440 C36 C 0.200287990 0.573391300 0.262259280 C37 C 0.027141260 0.489798610 0.236668610 H1 H -0.128168380 0.253338210 0.343989920 H2 H 0.210506500 0.184828610 0.581225700 H3 H -0.064079260 0.370344990 0.284014590 H4 H 0.349625770 0.438900790 0.451044700 H5 H 0.564079570 0.370282280 0.715993600 H6 H 0.150405810 0.438887670 0.548928980 H7 H 0.628179380 0.253279930 0.656016810 H8 H 0.289579380 0.184899330 0.418712870 H9 H 0.562062440 0.478032570 0.801830600 H10 H 0.154270240 0.544916490 0.636535260 H11 H 0.409573640 0.078852530 0.397669830 H12 H 0.744181940 0.145519590 0.631434150 H13 H 0.751110410 0.044454070 0.553604510 H14 H 0.458267360 0.579126490 0.827592760 H15 H 0.041723460 0.579175440 0.172402810 H16 H -0.062071600 0.478094520 0.198176620 H17 H 0.345765020 0.544908420 0.363423710 H18 H -0.251116760 0.044551410 0.446426440 H19 H -0.244185630 0.145608120 0.368591630 H20 H 0.090490240 0.078827580 0.602295630 N1 N 0.417151770 0.548168830 0.780507750 N2 N 0.676076050 0.075448800 0.538253670 N3 N -0.176066000 0.075515760 0.461761820 N4 N 0.082853510 0.548199640 0.219478280 O1 O 0.606738630 -0.003974160 0.436867430 O2 O 0.260757970 0.627638450 0.760570950 O3 O -0.106710100 -0.003928470 0.563139150 O4 O 0.239244690 0.627662620 0.239407910 #END data_SH1_00294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 28.3535 _cell_length_b 8.4384 _cell_length_c 24.7274 _cell_angle_alpha 90.0 _cell_angle_beta 127.1471 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191299860 0.415910050 0.693937160 C2 C 0.194896750 0.482775820 0.638846220 C3 C 0.253063980 0.455859770 0.656684980 C4 C 0.265903600 0.506289170 0.614410730 C5 C 0.221592790 0.585521470 0.552691460 C6 C 0.162949910 0.613022910 0.534401050 C7 C 0.151662130 0.557568870 0.580667100 C8 C 0.253621130 0.347948730 0.745134530 C9 C 0.289021750 0.373291390 0.721766570 C10 C 0.346287850 0.321697820 0.759903080 C11 C 0.370822450 0.242813980 0.822794270 C12 C 0.335458260 0.216890020 0.846637750 C13 C 0.275375360 0.273529140 0.804585220 C14 C 0.174491130 0.540672200 0.724704610 C15 C 0.121425070 0.493329330 0.716257990 C16 C 0.098586870 0.587908200 0.740122170 C17 C 0.127431460 0.733354600 0.773361680 C18 C 0.180859590 0.781767990 0.782050250 C19 C 0.203123800 0.677938360 0.755995490 C20 C 0.142179740 0.292244980 0.667044250 C21 C 0.101638330 0.341211450 0.680948310 C22 C 0.054349790 0.247840580 0.661182780 C23 C 0.045298410 0.102039340 0.626799900 C24 C 0.085918200 0.051985100 0.612633270 C25 C 0.135048040 0.154582310 0.634517310 C26 C 0.076741050 -0.089435260 0.579294710 C27 C 0.028108050 -0.193074210 0.557127870 C28 C -0.001807940 0.002974410 0.605645020 C29 C 0.208451500 0.922859060 0.814321520 C30 C 0.186953930 1.027721660 0.840574940 C31 C 0.106272090 0.833596360 0.798506450 C32 C 0.120359980 0.689891490 0.474510690 C33 C 0.130769570 0.745926140 0.427840190 C34 C 0.232158630 0.639075450 0.508039780 C35 C 0.359648120 0.140349810 0.907619620 C36 C 0.419342830 0.083162990 0.950153850 C37 C 0.428504400 0.188146460 0.863422320 H1 H 0.309250440 0.487527250 0.626643130 H2 H 0.108177370 0.577027690 0.567861120 H3 H 0.373805290 0.339264830 0.743484480 H4 H 0.248339630 0.255255550 0.821552730 H5 H 0.058784380 0.555047830 0.734416480 H6 H 0.242920370 0.712111810 0.762008420 H7 H 0.023257140 0.281936150 0.671019000 H8 H 0.165801280 0.119169130 0.624394690 H9 H 0.066770460 0.806906560 0.794267910 H10 H 0.248241080 0.959984120 0.821053900 H11 H 0.106708650 -0.127786090 0.568501270 H12 H -0.034210440 0.030918410 0.614074150 H13 H -0.043876270 -0.205332490 0.558071120 H14 H 0.118500570 1.042425240 0.847819510 H15 H 0.492727080 0.074680960 0.951789010 H16 H 0.457986120 0.202374560 0.849616270 H17 H 0.333708250 0.120457760 0.925828730 H18 H 0.197772350 0.752093430 0.417923580 H19 H 0.274551680 0.623650800 0.517603130 H20 H 0.076573900 0.710951480 0.460417970 N1 N 0.134312070 0.969716710 0.829562060 N2 N -0.009246960 -0.133507570 0.573392330 N3 N 0.189645370 0.713266700 0.450332030 N4 N 0.450429460 0.114312180 0.922348390 O1 O 0.015633790 -0.319803270 0.527479690 O2 O 0.207441540 1.154321140 0.869744060 O3 O 0.096820960 0.814771990 0.373885780 O4 O 0.445275750 0.014478160 1.004582610 #END data_SH1_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 21.2548 _cell_length_b 8.5837 _cell_length_c 24.4 _cell_angle_alpha 90.0 _cell_angle_beta 108.5646 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224924530 0.191639220 0.166516300 C2 C 0.172898210 0.064613540 0.162499690 C3 C 0.127117180 0.113733310 0.191976180 C4 C 0.076557530 0.017605770 0.193683540 C5 C 0.069302440 -0.131236620 0.166234110 C6 C 0.115188870 -0.181459860 0.136483250 C7 C 0.167601990 -0.075869500 0.135923760 C8 C 0.203963560 0.318524020 0.201432940 C9 C 0.146136690 0.269215190 0.215813030 C10 C 0.119076000 0.365196480 0.246970020 C11 C 0.148235530 0.514070910 0.265154490 C12 C 0.206440530 0.564483790 0.250841490 C13 C 0.233049500 0.459043980 0.217944020 C14 C 0.296420860 0.135252580 0.194813450 C15 C 0.334640070 0.157160970 0.155906730 C16 C 0.399929630 0.114491560 0.172571000 C17 C 0.430029430 0.048342400 0.228514540 C18 C 0.391872960 0.025953230 0.267905910 C19 C 0.323274530 0.072808150 0.248278020 C20 C 0.226406380 0.248138940 0.107307370 C21 C 0.291767220 0.226279960 0.102322820 C22 C 0.304085020 0.269006800 0.052778990 C23 C 0.252092830 0.335168940 0.006117590 C24 C 0.186185720 0.357522840 0.010823820 C25 C 0.175776010 0.310614210 0.063925640 C26 C 0.136181780 0.421686290 -0.034627690 C27 C 0.145595530 0.469053750 -0.087799190 C28 C 0.261772420 0.380451220 -0.045000890 C29 C 0.421505460 -0.038203630 0.321992070 C30 C 0.489692630 -0.085542590 0.342281040 C31 C 0.495897840 0.003115360 0.247626210 C32 C 0.107721680 -0.325852570 0.110045070 C33 C 0.055883020 -0.432504610 0.110147430 C34 C 0.019065450 -0.233191250 0.166619470 C35 C 0.234289840 0.708904640 0.268660690 C36 C 0.208513210 0.815402970 0.301424950 C37 C 0.122917340 0.615873790 0.296768170 H1 H 0.041512300 0.051752510 0.215539870 H2 H 0.202288170 -0.111350840 0.113939270 H3 H 0.075654000 0.330910990 0.258328600 H4 H 0.276444510 0.494660450 0.206872380 H5 H 0.429717460 0.129717830 0.144157360 H6 H 0.294043330 0.056977000 0.277067920 H7 H 0.352743210 0.253809920 0.047951030 H8 H 0.126942320 0.326425310 0.068213530 H9 H 0.527984590 0.015552530 0.221151090 H10 H 0.393550020 -0.055354710 0.351641070 H11 H 0.086952070 0.438820870 -0.031569700 H12 H 0.309249750 0.368044480 -0.052239720 H13 H 0.219485930 0.475182630 -0.125485060 H14 H 0.571203350 -0.091604480 0.314119590 H15 H 0.132488350 0.829049380 0.336448860 H16 H 0.079712720 0.587882890 0.309335460 H17 H 0.277613910 0.747547880 0.258237020 H18 H -0.023519740 -0.446450770 0.140939530 H19 H -0.017310030 -0.205348710 0.187745030 H20 H 0.141600310 -0.364356730 0.087784870 N1 N 0.522923410 -0.058795620 0.300479270 N2 N 0.211954720 0.442360100 -0.088193930 N3 N 0.013426650 -0.372515070 0.140442710 N4 N 0.151357130 0.755233150 0.313297770 O1 O 0.105454820 0.526583050 -0.130544550 O2 O 0.520955040 -0.143099660 0.388781480 O3 O 0.044488370 -0.561981720 0.088426250 O4 O 0.228788750 0.944876780 0.319394720 #END data_SH1_00296 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.0371 _cell_length_b 14.8104 _cell_length_c 14.6979 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636105950 0.675099430 0.419120610 C2 C 0.658486410 0.664670570 0.512320830 C3 C 0.705111450 0.643315870 0.501312570 C4 C 0.731435980 0.631105070 0.576090630 C5 C 0.712614550 0.639556090 0.664893840 C6 C 0.665714980 0.661039440 0.676500920 C7 C 0.639416020 0.673259390 0.595550330 C8 C 0.674928060 0.657417800 0.353725110 C9 C 0.715180000 0.638880660 0.404199360 C10 C 0.753944540 0.621193420 0.358988360 C11 C 0.754401130 0.621164870 0.261843560 C12 C 0.714017150 0.639763050 0.210587170 C13 C 0.674052080 0.657980200 0.261435650 C14 C 0.596746970 0.610619660 0.405083020 C15 C 0.556699690 0.661025250 0.385453250 C16 C 0.517528180 0.616553500 0.370584110 C17 C 0.516447220 0.520246660 0.374553110 C18 C 0.556622650 0.469064610 0.394267670 C19 C 0.597032480 0.519115040 0.409424380 C20 C 0.614261090 0.767701810 0.405375750 C21 C 0.567423770 0.757212360 0.385635770 C22 C 0.541501140 0.831587300 0.370994850 C23 C 0.560949970 0.919454960 0.375333200 C24 C 0.608066520 0.930535510 0.395164280 C25 C 0.633926490 0.850041920 0.410047560 C26 C 0.626567740 1.015940900 0.399219270 C27 C 0.601369070 1.096820080 0.384611670 C28 C 0.536290200 0.997035020 0.361110110 C29 C 0.555211630 0.375808860 0.397946500 C30 C 0.515316850 0.324832220 0.383063130 C31 C 0.477740250 0.471775790 0.360049470 C32 C 0.647819870 0.669060380 0.762809830 C33 C 0.673460990 0.657136460 0.844154870 C34 C 0.737697480 0.627896540 0.742915340 C35 C 0.714824490 0.639576040 0.116516690 C36 C 0.754269520 0.621596260 0.064739410 C37 C 0.792678660 0.603707460 0.212604820 H1 H 0.766549500 0.615018360 0.569660660 H2 H 0.604377550 0.689317670 0.602890050 H3 H 0.784627570 0.607068750 0.395305460 H4 H 0.643615510 0.671990410 0.224358640 H5 H 0.486986740 0.652837220 0.355718140 H6 H 0.627321100 0.482081100 0.424224220 H7 H 0.506239860 0.825533220 0.356048640 H8 H 0.669120620 0.856998140 0.424910910 H9 H 0.446296280 0.504373530 0.344955240 H10 H 0.584924720 0.337073670 0.412561050 H11 H 0.661600580 1.024935280 0.413931330 H12 H 0.500994250 0.995095960 0.345966570 H13 H 0.537142130 1.135299260 0.355120850 H14 H 0.449191420 0.346233990 0.353490490 H15 H 0.820331330 0.591261010 0.085724780 H16 H 0.824236960 0.589177250 0.245197610 H17 H 0.684952730 0.653334060 0.077717600 H18 H 0.737737020 0.627591030 0.882376160 H19 H 0.772871220 0.611775920 0.740635630 H20 H 0.612953820 0.685033210 0.772203270 N1 N 0.477693220 0.381186500 0.364197080 N2 N 0.555457200 1.078840040 0.365620440 N3 N 0.719115410 0.636243460 0.825600280 N4 N 0.792143090 0.604132300 0.121236550 O1 O 0.614018570 1.175209460 0.386466050 O2 O 0.510109720 0.243026280 0.384597520 O3 O 0.661353830 0.662525580 0.923334410 O4 O 0.758931680 0.619611790 -0.017814980 #END data_SH1_00297 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.7063 _cell_length_b 14.6467 _cell_length_c 28.0994 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.920604460 0.922588110 0.620147500 C2 C 0.910355320 1.016172050 0.644040040 C3 C 0.888116310 1.005247020 0.693799210 C4 C 0.875903080 1.080354830 0.721899560 C5 C 0.885228520 1.169419040 0.701819440 C6 C 0.907604720 1.180944260 0.651767350 C7 C 0.919788820 1.099642360 0.623693860 C8 C 0.901841520 0.857065620 0.661574850 C9 C 0.882908940 0.907821040 0.704537200 C10 C 0.864265250 0.862553330 0.745904720 C11 C 0.863632750 0.765070580 0.746384470 C12 C 0.882623850 0.713529950 0.703281100 C13 C 0.901853000 0.764451760 0.660632760 C14 C 0.856147350 0.908912370 0.577836560 C15 C 0.907359250 0.888910480 0.535213080 C16 C 0.863043110 0.874275780 0.493176240 C17 C 0.766098600 0.878857970 0.491665940 C18 C 0.714103470 0.898949770 0.534423520 C19 C 0.764021580 0.913838020 0.577804630 C20 C 1.014086020 0.908224660 0.597137260 C21 C 1.004070870 0.888492630 0.547031120 C22 C 1.079249530 0.873344370 0.519594730 C23 C 1.167484030 0.877146470 0.540708560 C24 C 1.178090990 0.896966160 0.591115370 C25 C 1.096753020 0.912395690 0.618462240 C26 C 1.263857700 0.900499460 0.611207180 C27 C 1.345576220 0.885344010 0.584568640 C28 C 1.245874870 0.862397260 0.514633940 C29 C 0.620234460 0.903221900 0.532571630 C30 C 0.569377920 0.888613560 0.489737660 C31 C 0.717750830 0.864614820 0.450110920 C32 C 0.916468470 1.267507930 0.632675610 C33 C 0.904594280 1.349203970 0.660047050 C34 C 0.873608120 1.247778450 0.728594920 C35 C 0.881845650 0.619133120 0.704135470 C36 C 0.862857260 0.567277940 0.746228710 C37 C 0.845202700 0.715759800 0.787231890 H1 H 0.859161790 1.073994020 0.759373550 H2 H 0.936506010 1.106916250 0.586300050 H3 H 0.849825940 0.899077200 0.778653680 H4 H 0.916168850 0.727165970 0.628146760 H5 H 0.899927230 0.859139790 0.460662170 H6 H 0.726385200 0.928912380 0.610045700 H7 H 1.073564970 0.858392390 0.481879330 H8 H 1.103346530 0.927258940 0.656109180 H9 H 0.750934530 0.849272920 0.416618490 H10 H 0.580891930 0.918121040 0.564191190 H11 H 1.272505080 0.915198230 0.648689230 H12 H 1.244333550 0.847221670 0.476896650 H13 H 1.385062790 0.855526810 0.516054010 H14 H 0.591693580 0.858820950 0.419130700 H15 H 0.831493400 0.588508970 0.816734010 H16 H 0.830319590 0.748548720 0.820914650 H17 H 0.895888890 0.580120680 0.672252130 H18 H 0.874157280 1.387726420 0.728647830 H19 H 0.856857320 1.245582540 0.766133510 H20 H 0.933109750 1.276843170 0.595465980 N1 N 0.626550420 0.869340420 0.449726920 N2 N 1.328009150 0.866409710 0.535424180 N3 N 0.882787680 1.330703690 0.708769790 N4 N 0.845076460 0.624071080 0.786653250 O1 O 1.424347660 0.886714110 0.598379330 O2 O 0.487080340 0.890663480 0.483870040 O3 O 0.910681150 1.428628420 0.647131930 O4 O 0.860284670 0.484447510 0.751197950 #END data_SH1_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 11.5508 _cell_length_b 15.1826 _cell_length_c 18.1372 _cell_angle_alpha 90.0 _cell_angle_beta 73.0585 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.919880560 0.911922300 0.287765450 C2 C 0.847756240 0.997320870 0.311616040 C3 C 0.901906590 1.050591650 0.358742920 C4 C 0.851783970 1.129868800 0.386367410 C5 C 0.745869080 1.159607170 0.368409390 C6 C 0.690870410 1.106348290 0.321008620 C7 C 0.747172590 1.023357120 0.293325350 C8 C 1.020986710 0.922118390 0.326305660 C9 C 1.007985970 1.004545620 0.367733720 C10 C 1.088932570 1.026930890 0.406463910 C11 C 1.186141100 0.968505080 0.405710460 C12 C 1.199798170 0.885432600 0.364139510 C13 C 1.112116520 0.864925250 0.324270810 C14 C 0.843529290 0.828600600 0.312976600 C15 C 0.846889700 0.774552800 0.246818950 C16 C 0.784655690 0.696852390 0.256319340 C17 C 0.716518090 0.669520720 0.331825040 C18 C 0.712723500 0.723574630 0.398681140 C19 C 0.779830240 0.804842670 0.385578280 C20 C 0.967234180 0.899664650 0.200153350 C21 C 0.922634890 0.818069230 0.177732920 C22 C 0.953985400 0.794136220 0.101871120 C23 C 1.030856190 0.850133900 0.045091670 C24 C 1.076092840 0.932354430 0.067227440 C25 C 1.040430500 0.954553570 0.147890150 C26 C 1.150477180 0.986112740 0.011775150 C27 C 1.186927260 0.965133380 -0.068758840 C28 C 1.065430560 0.829187350 -0.032478020 C29 C 0.646461760 0.696491470 0.471555730 C30 C 0.579109580 0.615849790 0.485729490 C31 C 0.651879210 0.591530880 0.344794710 C32 C 0.588291990 1.135759710 0.303966350 C33 C 0.530984410 1.218143140 0.330991510 C34 C 0.691357280 1.239254470 0.394825280 C35 C 1.294273880 0.829327810 0.363773750 C36 C 1.382397400 0.848601390 0.403105850 C37 C 1.270648880 0.987817030 0.443897270 H1 H 0.890710690 1.171117100 0.421882910 H2 H 0.707413950 0.982760210 0.257891250 H3 H 1.081173690 1.088452560 0.438015090 H4 H 1.120858870 0.803258030 0.292962240 H5 H 0.785706430 0.655065220 0.207572540 H6 H 0.778045830 0.846010850 0.434753060 H7 H 0.921696560 0.733195550 0.083533600 H8 H 1.073308380 1.015612730 0.165469550 H9 H 0.649645130 0.547243430 0.298372820 H10 H 0.643045960 0.736231240 0.521699150 H11 H 1.184638350 1.047447870 0.027635940 H12 H 1.035981660 0.769282810 -0.054094700 H13 H 1.162685190 0.867255340 -0.141337820 H14 H 0.541475340 0.510223450 0.425419330 H15 H 1.422667540 0.946299410 0.470344870 H16 H 1.267403890 1.048198580 0.476297960 H17 H 1.305257360 0.767341820 0.333013380 H18 H 0.552430500 1.324016020 0.396633510 H19 H 0.726205810 1.283101840 0.430452680 H20 H 0.546645250 1.096631350 0.268734800 N1 N 0.588562990 0.567450980 0.416453830 N2 N 1.137827550 0.883113490 -0.084644350 N3 N 0.591756020 1.265582330 0.377037880 N4 N 1.361189390 0.931627160 0.442203030 O1 O 1.251750940 1.007187710 -0.122497070 O2 O 0.517803670 0.585425160 0.547053290 O3 O 0.440875160 1.250669200 0.319720720 O4 O 1.468964080 0.804446880 0.406798940 #END data_SH1_00299 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 47.4475 _cell_length_b 18.3019 _cell_length_c 8.5171 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.894039380 0.933838950 0.803438710 C2 C 0.906035340 0.984004250 0.931270270 C3 C 0.904529700 1.059427480 0.881876360 C4 C 0.914141430 1.113494180 0.978610210 C5 C 0.925648350 1.095008490 1.128343470 C6 C 0.927230720 1.019216430 1.178852910 C7 C 0.916819110 0.964315830 1.072610770 C8 C 0.885524730 0.988668780 0.675786790 C9 C 0.891968670 1.062284340 0.725439890 C10 C 0.886059570 1.119880010 0.628890110 C11 C 0.873511720 1.106861830 0.479095910 C12 C 0.866967270 1.032917460 0.428330490 C13 C 0.873609400 0.974139930 0.534382690 C14 C 0.915144800 0.876267090 0.746017810 C15 C 0.903822070 0.803714220 0.768204070 C16 C 0.919258670 0.744044870 0.724760500 C17 C 0.946563640 0.753850580 0.657491810 C18 C 0.958095690 0.826708790 0.634797320 C19 C 0.940992680 0.887763210 0.682528840 C20 C 0.869452330 0.886415470 0.860723920 C21 C 0.875843390 0.809928170 0.838447970 C22 C 0.856710700 0.757934550 0.881800950 C23 C 0.830446510 0.779634580 0.949064000 C24 C 0.823867640 0.856513890 0.971836600 C25 C 0.844733050 0.909138740 0.924192670 C26 C 0.798370420 0.876939230 1.037104490 C27 C 0.777348650 0.825366820 1.085240130 C28 C 0.810317960 0.729354140 0.995079360 C29 C 0.984561330 0.835598090 0.569532210 C30 C 1.001889580 0.775511380 0.521334640 C31 C 0.963094340 0.695431320 0.611388280 C32 C 0.938416590 1.001907770 1.324095680 C33 C 0.948881670 1.055778660 1.431398970 C34 C 0.935684520 1.147486320 1.230923130 C35 C 0.854813630 1.020913360 0.283028770 C36 C 0.848053240 1.078700870 0.175907320 C37 C 0.867083540 1.163082490 0.376686950 H1 H 0.913248090 1.170559590 0.944273290 H2 H 0.917827720 0.907502420 1.108301170 H3 H 0.890692420 1.175689130 0.663420010 H4 H 0.868878770 0.918630360 0.498509770 H5 H 0.911234080 0.688974120 0.740189110 H6 H 0.949248940 0.942505870 0.666511080 H7 H 0.861001190 0.700129430 0.866310890 H8 H 0.840190860 0.966721990 0.940269150 H9 H 0.956176720 0.639305140 0.623953890 H10 H 0.993338680 0.889588110 0.552124780 H11 H 0.793265410 0.934010960 1.054564480 H12 H 0.813448600 0.670996840 0.982448740 H13 H 0.771169840 0.714116080 1.091447700 H14 H 1.000671150 0.663159180 0.514992850 H15 H 0.850647720 1.190753560 0.162204120 H16 H 0.871236890 1.219810070 0.404868410 H17 H 0.849858580 0.966091800 0.244115610 H18 H 0.953704630 1.167325940 1.445462150 H19 H 0.935326720 1.205239400 1.202931360 H20 H 0.939690850 0.945670480 1.362824110 N1 N 0.988706750 0.706264060 0.548416600 N2 N 0.785790150 0.751318640 1.058061560 N3 N 0.946402370 1.128529170 1.371071200 N4 N 0.855281000 1.149243990 0.236478820 O1 O 0.754263240 0.836923690 1.143764640 O2 O 1.025398840 0.776723050 0.462845110 O3 O 0.959133990 1.047014980 1.561649250 O4 O 0.837382500 1.074695170 0.045635270 #END data_SH1_00300 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4615 _cell_length_b 12.3184 _cell_length_c 23.7679 _cell_angle_alpha 90.0 _cell_angle_beta 111.0835 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665292060 0.373089020 0.670868860 C2 C 0.721219970 0.384841100 0.738955740 C3 C 0.759773070 0.280941940 0.765188350 C4 C 0.812310210 0.272957310 0.825639590 C5 C 0.828788740 0.367678220 0.862588840 C6 C 0.790214710 0.472524970 0.836501980 C7 C 0.735363410 0.476598160 0.772588620 C8 C 0.676024910 0.251392200 0.661026990 C9 C 0.732104480 0.199227940 0.717469500 C10 C 0.750457940 0.090282900 0.718960520 C11 C 0.713967250 0.028548410 0.664537110 C12 C 0.657468680 0.080497640 0.607562150 C13 C 0.640148690 0.195463690 0.608414480 C14 C 0.557119410 0.410780560 0.650501960 C15 C 0.538842890 0.495556730 0.605793810 C16 C 0.446776170 0.540958530 0.581456220 C17 C 0.369008890 0.504161300 0.600440360 C18 C 0.386854750 0.418863730 0.645415150 C19 C 0.485137140 0.373702660 0.669664940 C20 C 0.706820650 0.445363740 0.633000370 C21 C 0.630511050 0.516736180 0.595078510 C22 C 0.651706560 0.588311440 0.557501920 C23 C 0.749463330 0.592087930 0.555977540 C24 C 0.826645210 0.520500150 0.594014940 C25 C 0.800512930 0.446569530 0.632795830 C26 C 0.921082580 0.524827930 0.592195460 C27 C 0.948483190 0.597850810 0.553905370 C28 C 0.775036170 0.662920950 0.518830660 C29 C 0.311019490 0.383815600 0.663482010 C30 C 0.212755300 0.427780220 0.639869210 C31 C 0.274445250 0.547201130 0.577316270 C32 C 0.806586470 0.563753460 0.872691940 C33 C 0.860980780 0.561293740 0.936370800 C34 C 0.881410520 0.364301310 0.924006160 C35 C 0.622474060 0.019960440 0.555113660 C36 C 0.638962280 -0.094505930 0.553376670 C37 C 0.730343270 -0.081903920 0.663419870 H1 H 0.842050790 0.195874070 0.846443970 H2 H 0.706043460 0.554097800 0.752347700 H3 H 0.792387400 0.049169750 0.760768820 H4 H 0.598154080 0.235587310 0.566349970 H5 H 0.431132900 0.604751540 0.547809050 H6 H 0.499822990 0.310022620 0.703255590 H7 H 0.595715190 0.642781250 0.528571540 H8 H 0.857115870 0.392561400 0.661475290 H9 H 0.254571940 0.610970000 0.543653870 H10 H 0.323517820 0.320373870 0.696923190 H11 H 0.979068560 0.471903340 0.620322410 H12 H 0.722252990 0.719097980 0.489023960 H13 H 0.885671700 0.716885690 0.490982970 H14 H 0.133656930 0.543013500 0.578824790 H15 H 0.707478100 -0.218832260 0.611161150 H16 H 0.771650900 -0.127173330 0.703740430 H17 H 0.580345720 0.057832870 0.512471030 H18 H 0.934410990 0.451469100 1.002624820 H19 H 0.912784290 0.289690200 0.947190870 H20 H 0.778202760 0.642178280 0.853728700 N1 N 0.202701290 0.511021020 0.596000890 N2 N 0.867592460 0.664734960 0.518326500 N3 N 0.895779240 0.454693400 0.957675350 N4 N 0.695145410 -0.137955610 0.611559610 O1 O 1.028873610 0.608814150 0.548529130 O2 O 0.140475320 0.403452890 0.652332160 O3 O 0.879955730 0.636022100 0.972568360 O4 O 0.611869220 -0.155861770 0.510100790 #END data_SH1_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 17.9036 _cell_length_b 24.9046 _cell_length_c 22.071 _cell_angle_alpha 90.0 _cell_angle_beta 53.6267 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373863000 1.342767120 0.635587390 C2 C 0.376631420 1.303352640 0.687618240 C3 C 0.375766080 1.248664650 0.666192960 C4 C 0.377888630 1.206961020 0.705347540 C5 C 0.380948520 1.217759420 0.767382050 C6 C 0.381840130 1.272698540 0.789269540 C7 C 0.379527450 1.315197650 0.746196830 C8 C 0.371322080 1.304746890 0.582170120 C9 C 0.372521260 1.249518230 0.601620510 C10 C 0.370638060 1.208870020 0.560990540 C11 C 0.367497400 1.221305330 0.499379010 C12 C 0.366273440 1.276797480 0.479475120 C13 C 0.368341740 1.318136850 0.524049310 C14 C 0.291067550 1.381383730 0.677794670 C15 C 0.322967880 1.436380590 0.662715920 C16 C 0.260290210 1.477478960 0.694874750 C17 C 0.163373740 1.465742300 0.743314830 C18 C 0.130755260 1.410487050 0.758745500 C19 C 0.199592170 1.368653020 0.723489210 C20 C 0.456443300 1.381585210 0.594775500 C21 C 0.424233370 1.436504060 0.611882570 C22 C 0.486676520 1.477756390 0.581235350 C23 C 0.583657210 1.466258280 0.532356930 C24 C 0.616588250 1.411083880 0.514882120 C25 C 0.547990080 1.369080290 0.548597500 C26 C 0.710665100 1.400390620 0.467482950 C27 C 0.779956070 1.441649900 0.433412250 C28 C 0.649895110 1.506422740 0.499799690 C29 C 0.036740090 1.399561370 0.805738710 C30 C -0.032785080 1.440649410 0.841333050 C31 C 0.096907080 1.505743130 0.777343960 C32 C 0.384799270 1.282713300 0.849443200 C33 C 0.387127030 1.240953200 0.892971790 C34 C 0.383177400 1.177116210 0.808979640 C35 C 0.363236260 1.288400410 0.419696340 C36 C 0.361140890 1.247811200 0.374697030 C37 C 0.365488570 1.181781980 0.456351920 H1 H 0.377296050 1.165526460 0.690389700 H2 H 0.380156270 1.356421220 0.761703460 H3 H 0.371484230 1.167059310 0.574450680 H4 H 0.367465460 1.359751910 0.510033260 H5 H 0.282458910 1.519128760 0.684457280 H6 H 0.176555530 1.327204620 0.734351260 H7 H 0.464272320 1.519351290 0.593192540 H8 H 0.571265880 1.327689920 0.536198350 H9 H 0.114967060 1.547980690 0.768993260 H10 H 0.011733010 1.358577010 0.817587800 H11 H 0.735907020 1.359468550 0.454113020 H12 H 0.631594750 1.548615410 0.509712120 H13 H 0.788710500 1.524113080 0.430440280 H14 H -0.042008900 1.523090960 0.847352090 H15 H 0.361085360 1.165433870 0.367493190 H16 H 0.366193710 1.139413400 0.467189270 H17 H 0.362301770 1.329565800 0.404413780 H18 H 0.387650600 1.158423330 0.897226560 H19 H 0.382719530 1.135054510 0.796628600 H20 H 0.385489910 1.323454330 0.866197090 N1 N 0.006193680 1.493537380 0.822659850 N2 N 0.740676170 1.494441000 0.454033890 N3 N 0.386031410 1.188443340 0.867071180 N4 N 0.362554510 1.194641410 0.398698900 O1 O 0.864296890 1.437045320 0.391005710 O2 O -0.117096220 1.435836950 0.883575030 O3 O 0.389801180 1.244950480 0.946835260 O4 O 0.358424430 1.253230550 0.321013910 #END data_SH1_00302 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.801 _cell_length_b 15.2697 _cell_length_c 23.8668 _cell_angle_alpha 90.0 _cell_angle_beta 132.7132 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313320500 0.562378010 0.293423620 C2 C 0.349888850 0.640510750 0.343856700 C3 C 0.363279570 0.636961950 0.415304340 C4 C 0.395624370 0.700619200 0.468914020 C5 C 0.416029210 0.770446310 0.453892570 C6 C 0.402724840 0.774446880 0.382112370 C7 C 0.368504520 0.705783750 0.327533050 C8 C 0.307260250 0.513842040 0.343700050 C9 C 0.337179820 0.559395490 0.415210710 C10 C 0.337278290 0.527213050 0.468704830 C11 C 0.307713860 0.448512830 0.453504970 C12 C 0.277507010 0.402310590 0.381658520 C13 C 0.278697710 0.438930000 0.327200350 C14 C 0.257592400 0.589461060 0.215735070 C15 C 0.251647540 0.552256890 0.154856650 C16 C 0.204807320 0.568221230 0.080625050 C17 C 0.161914860 0.621735060 0.063685790 C18 C 0.167607630 0.659396530 0.124661620 C19 C 0.217757300 0.640606130 0.201894980 C20 C 0.338552120 0.505710060 0.270406290 C21 C 0.301222860 0.500975800 0.188333600 C22 C 0.315636750 0.453580740 0.155463280 C23 C 0.367672480 0.408920620 0.202620480 C24 C 0.405454850 0.413386230 0.285264870 C25 C 0.388316270 0.464172510 0.317067300 C26 C 0.455754680 0.369896330 0.330411230 C27 C 0.473526640 0.319050730 0.299806080 C28 C 0.384377650 0.360038330 0.172424050 C29 C 0.125817210 0.711126850 0.107632250 C30 C 0.075624860 0.730557420 0.031139590 C31 C 0.113643700 0.640021130 -0.010377610 C32 C 0.422694790 0.842363950 0.368135900 C33 C 0.456797170 0.911273530 0.421745560 C34 C 0.448914910 0.836596010 0.506081070 C35 C 0.249013110 0.326138900 0.367514760 C36 C 0.247350010 0.288708050 0.421003260 C37 C 0.306404280 0.413009550 0.505573870 H1 H 0.406277880 0.699455230 0.523026220 H2 H 0.358159860 0.707689910 0.273689050 H3 H 0.359425570 0.560186840 0.522862280 H4 H 0.256405170 0.405370080 0.273305140 H5 H 0.199331210 0.541056310 0.033860030 H6 H 0.222731050 0.668139500 0.248109800 H7 H 0.288339830 0.448987770 0.093963800 H8 H 0.415957200 0.468236760 0.378590730 H9 H 0.105921440 0.614702900 -0.059271130 H10 H 0.129639660 0.739467480 0.152589790 H11 H 0.484178350 0.372796300 0.391978910 H12 H 0.358859120 0.353146330 0.111510690 H13 H 0.445470930 0.283061190 0.195542980 H14 H 0.038755320 0.703631820 -0.079066190 H15 H 0.277513490 0.313341820 0.528228010 H16 H 0.327721370 0.443070890 0.560494340 H17 H 0.226398200 0.291246200 0.314225320 H18 H 0.491594800 0.949672480 0.528989360 H19 H 0.460860770 0.838802770 0.560968160 H20 H 0.413039420 0.845956220 0.314898880 N1 N 0.073974180 0.690573580 -0.024646670 N2 N 0.433568230 0.318710320 0.218150170 N3 N 0.467530870 0.901493790 0.490432290 N4 N 0.278255140 0.338873000 0.489763230 O1 O 0.516667230 0.278156450 0.333805440 O2 O 0.036197250 0.775056030 0.009388290 O3 O 0.476669670 0.974073890 0.415695630 O4 O 0.223761950 0.222321150 0.414801190 #END data_SH1_00303 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.7257 _cell_length_b 12.9108 _cell_length_c 29.8268 _cell_angle_alpha 142.9693 _cell_angle_beta 142.6317 _cell_angle_gamma 36.4123 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359759110 0.380304230 0.738863150 C2 C 0.467769850 0.243383280 0.692797330 C3 C 0.446141250 0.352314020 0.681742900 C4 C 0.531284340 0.258211030 0.641975100 C5 C 0.641401720 0.052165340 0.611510370 C6 C 0.663805800 -0.058432550 0.622412050 C7 C 0.571253090 0.047577840 0.664733750 C8 C 0.274149800 0.579033390 0.752928250 C9 C 0.327591210 0.557845140 0.718567770 C10 C 0.266264220 0.717687540 0.724302110 C11 C 0.149407140 0.905182790 0.764358330 C12 C 0.095047750 0.927625030 0.799085970 C13 C 0.163351860 0.754691080 0.791412090 C14 C 0.219686210 0.328817670 0.690914220 C15 C 0.253820900 0.292821320 0.738403150 C16 C 0.144425920 0.244345050 0.707027980 C17 C -0.003377210 0.229579250 0.627258930 C18 C -0.038565530 0.265616070 0.579110160 C19 C 0.080653600 0.316195480 0.614936040 C20 C 0.477475840 0.369938080 0.818813380 C21 C 0.411678530 0.317993710 0.816719090 C22 C 0.497331460 0.300611720 0.882108210 C23 C 0.651808320 0.333998640 0.952286450 C24 C 0.718800080 0.386331630 0.954832780 C25 C 0.623748240 0.402805850 0.884379970 C26 C 0.868534350 0.418326100 1.023096320 C27 C 0.964886330 0.402603650 1.093772510 C28 C 0.743709630 0.318391140 1.020148820 C29 C -0.182082280 0.250939250 0.501922620 C30 C -0.302153950 0.200767990 0.465251990 C31 C -0.118390970 0.181075640 0.592507400 C32 C 0.770742180 -0.257942690 0.592661420 C33 C 0.863879890 -0.365949700 0.550392790 C34 C 0.730648420 -0.050507210 0.570806140 C35 C -0.018164220 1.109874670 0.837758800 C36 C -0.087495510 1.283613780 0.845988980 C37 C 0.083324730 1.071846380 0.771922080 H1 H 0.517230560 0.336673010 0.632879160 H2 H 0.586399030 -0.032490290 0.673434220 H3 H 0.304409740 0.705682610 0.699004640 H4 H 0.124243940 0.768619810 0.816939220 H5 H 0.167179160 0.216578710 0.741452330 H6 H 0.056499270 0.343567220 0.579921300 H7 H 0.450602280 0.261766220 0.882060920 H8 H 0.671764910 0.441730070 0.885190470 H9 H -0.102220800 0.151832380 0.624003710 H10 H -0.209457710 0.277479710 0.465583560 H11 H 0.919497810 0.457340890 1.025615940 H12 H 0.703218440 0.280075680 1.023518390 H13 H 0.955174040 0.338814400 1.134764540 H14 H -0.339949420 0.132614980 0.492360120 H15 H -0.074181780 1.367671430 0.815176020 H16 H 0.116818070 1.068643910 0.747864010 H17 H -0.059438310 1.128175460 0.863812490 H18 H 0.898239040 -0.318367830 0.513046240 H19 H 0.721574930 0.020094720 0.559973330 H20 H 0.788321700 -0.341631960 0.600452020 N1 N -0.256393130 0.168239890 0.517339070 N2 N 0.888672050 0.350590520 1.085329710 N3 N 0.833359050 -0.244348030 0.542789000 N4 N -0.026395280 1.246376240 0.809927060 O1 O 1.097715380 0.427297050 1.157038440 O2 O -0.432246950 0.183575990 0.398092970 O3 O 0.961217270 -0.540865270 0.521661980 O4 O -0.187572380 1.450995640 0.878597400 #END data_SH1_00304 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.0825 _cell_length_b 8.7447 _cell_length_c 24.4564 _cell_angle_alpha 90.0 _cell_angle_beta 114.4264 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117022130 1.040035660 0.179007220 C2 C 0.080307770 1.095013420 0.143391960 C3 C 0.060492890 1.073696500 0.178171720 C4 C 0.026932590 1.115278510 0.154787500 C5 C 0.011627450 1.179715630 0.095937130 C6 C 0.031412080 1.201517670 0.060669670 C7 C 0.066666210 1.155855830 0.087350120 C8 C 0.116054520 0.985050570 0.237832240 C9 C 0.082382300 1.006372120 0.236002190 C10 C 0.075868290 0.964776270 0.284071340 C11 C 0.102478210 0.900323130 0.335954010 C12 C 0.136431090 0.878521970 0.338117370 C13 C 0.141974900 0.924196030 0.286306970 C14 C 0.127990150 0.915249430 0.146594510 C15 C 0.157775500 0.963678230 0.138159120 C16 C 0.171851570 0.869278010 0.110063730 C17 C 0.156975980 0.722922610 0.089174410 C18 C 0.126998310 0.673404560 0.097510030 C19 C 0.113144480 0.777104290 0.127371190 C20 C 0.143732250 1.164862270 0.188199720 C21 C 0.167414260 1.116527220 0.163633440 C22 C 0.193399660 1.210985070 0.167011030 C23 C 0.196976180 1.357309180 0.194885240 C24 C 0.173238460 1.406730040 0.219710980 C25 C 0.146308130 1.302969730 0.215015690 C26 C 0.176929470 1.548682640 0.246605600 C27 C 0.203561380 1.653489680 0.251693800 C28 C 0.222786630 1.457501900 0.199532700 C29 C 0.112793250 0.531428480 0.077112480 C30 C 0.126217160 0.426691030 0.047296710 C31 C 0.170163760 0.622785440 0.060464870 C32 C 0.016340330 1.264009170 0.003717110 C33 C -0.018701010 1.310122660 -0.023581990 C34 C -0.022221890 1.223800190 0.070057420 C35 C 0.162021060 0.816011110 0.388586230 C36 C 0.156988310 0.769874350 0.440566750 C37 C 0.097315360 0.856205740 0.385860150 H1 H 0.011495900 1.100454880 0.179991950 H2 H 0.081815960 1.171271010 0.061710420 H3 H 0.050797190 0.979602970 0.283822990 H4 H 0.167134670 0.908787590 0.287111360 H5 H 0.194219190 0.902953180 0.103171580 H6 H 0.090790980 0.742125250 0.133979530 H7 H 0.211524470 1.177382320 0.148906370 H8 H 0.128367930 1.337881680 0.233285710 H9 H 0.192430740 0.650256440 0.052366770 H10 H 0.090482530 0.493468190 0.083094340 H11 H 0.159400450 1.586572350 0.265223340 H12 H 0.241588850 1.430101360 0.182278220 H13 H 0.244518990 1.667141100 0.229182870 H14 H 0.165474790 0.413174440 0.020293100 H15 H 0.118806570 0.763875080 0.470412190 H16 H 0.072842280 0.868286090 0.388131030 H17 H 0.187380160 0.799298090 0.390656480 H18 H -0.060767860 1.316076870 -0.003999100 H19 H -0.038834310 1.211708340 0.093095080 H20 H 0.030837900 1.280728180 -0.022906920 N1 N 0.155647340 0.485788300 0.041280790 N2 N 0.225538500 1.594474100 0.225982250 N3 N -0.035955220 1.284105760 0.014604300 N4 N 0.122817410 0.795889850 0.434060620 O1 O 0.209294400 1.780779250 0.274310670 O2 O 0.115900070 0.299408340 0.027498460 O3 O -0.034639460 1.366165530 -0.073154490 O4 O 0.177506330 0.713814410 0.487309160 #END data_SH1_00305 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2724 _cell_length_b 13.5998 _cell_length_c 23.076 _cell_angle_alpha 90.0 _cell_angle_beta 105.3203 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606562660 0.563803420 0.183695890 C2 C 0.632100800 0.673971320 0.186521840 C3 C 0.654391260 0.708712610 0.247772580 C4 C 0.679172180 0.805217440 0.260499920 C5 C 0.682867200 0.871281620 0.213011660 C6 C 0.660530000 0.836841420 0.151255980 C7 C 0.634842260 0.734498540 0.140225760 C8 C 0.616647950 0.539352400 0.249869130 C9 C 0.644935880 0.626279860 0.286562840 C10 C 0.658037500 0.620932810 0.347217330 C11 C 0.643640310 0.529153600 0.374001380 C12 C 0.615165740 0.441355950 0.337353690 C13 C 0.602286240 0.450894500 0.273677880 C14 C 0.498562960 0.539658560 0.142272210 C15 C 0.508255360 0.471609870 0.095965070 C16 C 0.421078300 0.440205180 0.054029840 C17 C 0.320668540 0.474971870 0.056281910 C18 C 0.310310050 0.543462820 0.102760980 C19 C 0.404545640 0.574305650 0.145869650 C20 C 0.678953660 0.502247460 0.156112270 C21 C 0.618715190 0.448704410 0.104438400 C22 C 0.668018760 0.388999550 0.072969990 C23 C 0.779111110 0.379923420 0.091435870 C24 C 0.840253180 0.433585450 0.143399450 C25 C 0.784574750 0.495494770 0.175020990 C26 C 0.947809430 0.424281050 0.160897240 C27 C 1.004584350 0.363046210 0.129994620 C28 C 0.833054130 0.320586180 0.061250500 C29 C 0.212695820 0.576674260 0.104538780 C30 C 0.118050300 0.546818430 0.062033430 C31 C 0.229856610 0.445617700 0.015011490 C32 C 0.664314700 0.901438870 0.105599160 C33 C 0.689718950 1.003520190 0.115700900 C34 C 0.707486520 0.969666020 0.223312380 C35 C 0.601420130 0.352832580 0.363746250 C36 C 0.613889750 0.341909190 0.427022770 C37 C 0.655884170 0.519511210 0.435134000 H1 H 0.696238440 0.833147670 0.306126140 H2 H 0.617959510 0.707502160 0.094447470 H3 H 0.679277400 0.685146080 0.375770280 H4 H 0.581055490 0.386199680 0.245638190 H5 H 0.426247170 0.389122160 0.018790430 H6 H 0.398338010 0.625367660 0.180852740 H7 H 0.624568000 0.347999080 0.034001510 H8 H 0.828882650 0.536063050 0.213885810 H9 H 0.230272430 0.394800660 -0.021096470 H10 H 0.204124950 0.627653230 0.138947350 H11 H 0.994049840 0.463899160 0.199506430 H12 H 0.793809480 0.278007790 0.022094020 H13 H 0.976471830 0.269824530 0.057236440 H14 H 0.070324230 0.457621080 -0.012209060 H15 H 0.650971890 0.425865400 0.503936490 H16 H 0.677001070 0.581040970 0.465786510 H17 H 0.580223790 0.287049210 0.336877060 H18 H 0.728483180 1.102106900 0.185731380 H19 H 0.725210290 1.001594110 0.267893940 H20 H 0.647827160 0.876560100 0.059482350 N1 N 0.136430650 0.479506100 0.018208750 N2 N 0.937602160 0.313450010 0.079616700 N3 N 0.710377020 1.030155920 0.177774580 N4 N 0.641857030 0.432251040 0.459118680 O1 O 1.098734060 0.349193280 0.141240250 O2 O 0.028235460 0.571101450 0.059176130 O3 O 0.695411490 1.066956790 0.079202280 O4 O 0.603849520 0.268057520 0.455126710 #END data_SH1_00306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 28.2102 _cell_length_b 8.5367 _cell_length_c 14.2996 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.846697450 0.839733390 0.950083170 C2 C 0.862767340 0.716842570 0.878554960 C3 C 0.906237070 0.766004050 0.833906420 C4 C 0.926834650 0.673294660 0.767492550 C5 C 0.905175910 0.527984420 0.742590830 C6 C 0.861424900 0.477735790 0.787233860 C7 C 0.841153140 0.579636120 0.856768030 C8 C 0.885630150 0.964307430 0.941507160 C9 C 0.920238520 0.917529910 0.872458410 C10 C 0.958136050 1.012036460 0.853680890 C11 C 0.963288100 1.156849880 0.902607920 C12 C 0.928596050 1.204698740 0.972196070 C13 C 0.889316750 1.100971350 0.989391210 C14 C 0.796837750 0.903724330 0.930881010 C15 C 0.766462450 0.877309840 1.010689350 C16 C 0.720296600 0.925439430 1.008444430 C17 C 0.702339510 1.001781310 0.926963500 C18 C 0.732704360 1.028775110 0.846376220 C19 C 0.781061340 0.975817410 0.852260450 C20 C 0.841554360 0.774015330 1.049389220 C21 C 0.793843430 0.797879310 1.083254900 C22 C 0.781507260 0.747861720 1.170670110 C23 C 0.815972840 0.672082900 1.228127080 C24 C 0.864061040 0.647662970 1.194513260 C25 C 0.875262850 0.702547240 1.101922120 C26 C 0.897165930 0.574123720 1.250722360 C27 C 0.886679050 0.518703380 1.343034690 C28 C 0.805434860 0.619086260 1.317121370 C29 C 0.714959720 1.102830290 0.767813580 C30 C 0.666944220 1.156334970 0.760660830 C31 C 0.655927820 1.052940090 0.920878860 C32 C 0.840738880 0.336795600 0.762594320 C33 C 0.860384840 0.233850100 0.693564420 C34 C 0.924470140 0.429587840 0.675855150 C35 C 0.933922740 1.345179200 1.019187840 C36 C 0.972767940 1.449924710 1.003023330 C37 C 1.000933190 1.257005600 0.886403450 H1 H 0.959481120 0.707552090 0.732920370 H2 H 0.808532790 0.544071730 0.890802940 H3 H 0.984622540 0.979587660 0.802146070 H4 H 0.863093700 1.134726210 1.041044580 H5 H 0.696752590 0.906989400 1.067459120 H6 H 0.804225730 0.994930830 0.792830310 H7 H 0.745911670 0.764373950 1.197743910 H8 H 0.910951560 0.685363960 1.075688530 H9 H 0.630853550 1.037710970 0.977567050 H10 H 0.737262670 1.123500020 0.707460820 H11 H 0.933053720 0.555367890 1.226375440 H12 H 0.770527020 0.632352770 1.347747030 H13 H 0.830529180 0.509701400 1.434735280 H14 H 0.605940930 1.161510660 0.839499100 H15 H 1.032575500 1.465176450 0.921143240 H16 H 1.028405110 1.230721420 0.835810630 H17 H 0.908304290 1.381889630 1.071111520 H18 H 0.917709050 0.222206700 0.604843370 H19 H 0.956970180 0.457713360 0.639107910 H20 H 0.808176820 0.298300000 0.795396490 N1 N 0.639986750 1.124433630 0.843350400 N2 N 0.838559950 0.548162930 1.369637260 N3 N 0.903328850 0.293551130 0.653803090 N4 N 1.004891880 1.392521380 0.933468870 O1 O 0.912821830 0.452642760 1.398587670 O2 O 0.647489800 1.222587380 0.695364560 O3 O 0.845377240 0.107577110 0.666320930 O4 O 0.981081820 1.575994600 1.039994960 #END data_SH1_00307 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 59.2795 _cell_length_b 24.8116 _cell_length_c 9.0136 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677309450 0.650417020 0.409704470 C2 C 0.685100080 0.612543270 0.285372460 C3 C 0.705032480 0.583350350 0.330678750 C4 C 0.714826190 0.547247380 0.236119350 C5 C 0.705260750 0.538599000 0.092692970 C6 C 0.685200620 0.567833040 0.046329880 C7 C 0.675527340 0.605410630 0.150065970 C8 C 0.694921190 0.639733950 0.530831130 C9 C 0.711045460 0.599997350 0.480984790 C10 C 0.728267770 0.584461680 0.572138910 C11 C 0.730213090 0.607684360 0.716517920 C12 C 0.714047210 0.647701030 0.767441830 C13 C 0.696216950 0.662694750 0.667174140 C14 C 0.676177570 0.709679570 0.361904640 C15 C 0.653659310 0.730568050 0.383255330 C16 C 0.648904250 0.782853480 0.347553870 C17 C 0.666284310 0.816596180 0.289214430 C18 C 0.688988030 0.795851370 0.267433740 C19 C 0.693124700 0.740493160 0.306766550 C20 C 0.653035840 0.639702700 0.460682050 C21 C 0.639488570 0.687718280 0.443735090 C22 C 0.617223900 0.687060090 0.482755740 C23 C 0.607468710 0.638754740 0.540186990 C24 C 0.620999440 0.590273900 0.557557130 C25 C 0.644370540 0.593073150 0.514849760 C26 C 0.611384340 0.543701370 0.613269890 C27 C 0.588160640 0.540141580 0.656348060 C28 C 0.585030720 0.635804270 0.581397440 C29 C 0.705697190 0.828872550 0.210870510 C30 C 0.701901160 0.884054600 0.171083460 C31 C 0.662419650 0.869803960 0.251234480 C32 C 0.676074110 0.559159490 -0.092826340 C33 C 0.685462730 0.521937550 -0.197558950 C34 C 0.714472650 0.502562860 -0.007455490 C35 C 0.716084040 0.669936380 0.907483000 C36 C 0.733711470 0.655523990 1.008803650 C37 C 0.747302100 0.593457590 0.813343220 H1 H 0.729803990 0.524811710 0.267479700 H2 H 0.660563470 0.627571940 0.117406910 H3 H 0.740597500 0.554693710 0.537344390 H4 H 0.684005780 0.692479430 0.703247460 H5 H 0.632128280 0.799515410 0.362527880 H6 H 0.709955130 0.724323940 0.291270130 H7 H 0.606685490 0.722582400 0.471109210 H8 H 0.654720830 0.557311090 0.527043530 H9 H 0.646024420 0.888576670 0.263792760 H10 H 0.722651020 0.813831210 0.194239800 H11 H 0.621305720 0.507397010 0.626638410 H12 H 0.573722840 0.669959830 0.572214700 H13 H 0.559847300 0.588022730 0.664978080 H14 H 0.676106510 0.939550820 0.169053700 H15 H 0.761295300 0.605302240 1.018728330 H16 H 0.760071510 0.563997710 0.784610970 H17 H 0.704142330 0.699751070 0.946463620 H18 H 0.711979290 0.468759310 -0.214308550 H19 H 0.729400840 0.479080070 0.017786950 H20 H 0.661146640 0.580706350 -0.128425910 N1 N 0.679088460 0.900624150 0.196585060 N2 N 0.576298730 0.589822470 0.635086310 N3 N 0.705119950 0.495235140 -0.141660920 N4 N 0.748721580 0.615955520 0.948542200 O1 O 0.577903740 0.501505510 0.706497600 O2 O 0.715246590 0.916783580 0.120533720 O3 O 0.678912980 0.511033210 -0.322538400 O4 O 0.737173760 0.672338430 1.134154060 #END data_SH1_00308 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.9264 _cell_length_b 9.4392 _cell_length_c 22.4768 _cell_angle_alpha 90.0 _cell_angle_beta 76.4311 _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 0.378846140 0.748340690 0.044494270 C2 C 0.408993080 0.663962850 0.073598240 C3 C 0.451735540 0.693212600 0.042280160 C4 C 0.483788430 0.628780150 0.060892690 C5 C 0.474784700 0.532651510 0.111333950 C6 C 0.431842440 0.502700240 0.143077620 C7 C 0.399209170 0.573321930 0.121688900 C8 C 0.408937370 0.828884140 -0.006783780 C9 C 0.451701640 0.794206470 -0.006937810 C10 C 0.483712070 0.854561560 -0.049135200 C11 C 0.474641610 0.951825060 -0.092927950 C12 C 0.431676840 0.987231620 -0.093050170 C13 C 0.399090300 0.920761510 -0.047651770 C14 C 0.347778030 0.654557810 0.021297350 C15 C 0.305392790 0.694333310 0.050355100 C16 C 0.272644020 0.623946490 0.036215540 C17 C 0.280569840 0.511203450 -0.007334110 C18 C 0.323147200 0.470590120 -0.036766930 C19 C 0.356544690 0.548055120 -0.020281860 C20 C 0.349676070 0.845948240 0.089881460 C21 C 0.306554930 0.811524950 0.092353250 C22 C 0.275240960 0.885933470 0.130107460 C23 C 0.285390170 0.997559820 0.166984260 C24 C 0.328719080 1.032806510 0.164736660 C25 C 0.360541080 0.951250330 0.124209110 C26 C 0.338206040 1.141101990 0.200647660 C27 C 0.306971590 1.223413080 0.241251650 C28 C 0.254969460 1.076281840 0.206007410 C29 C 0.330478250 0.361253320 -0.078883840 C30 C 0.297652460 0.282944800 -0.095865150 C31 C 0.248627880 0.436395660 -0.023369390 C32 C 0.423466260 0.409415670 0.191872110 C33 C 0.455520300 0.338136890 0.213807570 C34 C 0.505988930 0.464478350 0.132096960 C35 C 0.423235940 1.081569020 -0.135659870 C36 C 0.455243160 1.148760710 -0.181181530 C37 C 0.505800560 1.016013750 -0.136655180 H1 H 0.516159980 0.648947970 0.038140170 H2 H 0.366996430 0.552282870 0.144810290 H3 H 0.516099010 0.830286380 -0.050218940 H4 H 0.366860940 0.945889340 -0.047049420 H5 H 0.240520400 0.651761640 0.057398950 H6 H 0.388500800 0.519237460 -0.041762960 H7 H 0.242606240 0.862165790 0.132804790 H8 H 0.393027580 0.976049780 0.121926130 H9 H 0.215996070 0.459495940 -0.003723530 H10 H 0.362049010 0.330195430 -0.101055090 H11 H 0.370352620 1.168187960 0.199320260 H12 H 0.221920670 1.057285990 0.210581250 H13 H 0.242932760 1.237800100 0.268643160 H14 H 0.233407410 0.276579460 -0.075954260 H15 H 0.519382120 1.153632390 -0.209166060 H16 H 0.538646890 0.995790610 -0.139908560 H17 H 0.391368690 1.108642920 -0.136147190 H18 H 0.519666120 0.325087950 0.194559200 H19 H 0.538822810 0.480523610 0.111170920 H20 H 0.391616630 0.386388750 0.215815040 N1 N 0.256995710 0.330810070 -0.064485360 N2 N 0.265417760 1.180695150 0.240182190 N3 N 0.496612400 0.374551450 0.179658190 N4 N 0.496361700 1.107126380 -0.177293390 O1 O 0.311601250 1.320756080 0.274882860 O2 O 0.300348500 0.185129820 -0.132188510 O3 O 0.451885820 0.254252030 0.256135710 O4 O 0.451552000 1.233088000 -0.220816010 #END data_SH1_00309 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5414 _cell_length_b 12.1361 _cell_length_c 25.3448 _cell_angle_alpha 90.0 _cell_angle_beta 113.0598 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.882342250 0.755207490 0.814582700 C2 C 1.009867010 0.773033560 0.824536520 C3 C 1.067063700 0.668332900 0.827996470 C4 C 1.181657660 0.665208760 0.836774590 C5 C 1.244294000 0.765788710 0.842491800 C6 C 1.187301340 0.871475960 0.839054040 C7 C 1.066468450 0.870282010 0.829752520 C8 C 0.872833230 0.629156190 0.812730340 C9 C 0.983151780 0.580232030 0.820763350 C10 C 0.994065650 0.468255500 0.820602400 C11 C 0.896024280 0.400148460 0.812462150 C12 C 0.784717740 0.448806670 0.804351450 C13 C 0.777776210 0.567177920 0.804880530 C14 C 0.849057190 0.807564360 0.861080480 C15 C 0.755367750 0.885103610 0.835734110 C16 C 0.712092120 0.941338620 0.869672830 C17 C 0.759923240 0.923000560 0.930156190 C18 C 0.854223210 0.845080140 0.955968420 C19 C 0.896725160 0.787947020 0.918344270 C20 C 0.797626910 0.811096630 0.759978010 C21 C 0.723877850 0.887269710 0.773825760 C22 C 0.641694810 0.946186020 0.731272370 C23 C 0.629245540 0.932017500 0.673219000 C24 C 0.703159430 0.855499330 0.658957480 C25 C 0.788378930 0.795399270 0.705351590 C26 C 0.690390840 0.842409770 0.602594480 C27 C 0.606098200 0.901489460 0.555856770 C28 C 0.547564650 0.989505260 0.628463730 C29 C 0.899916080 0.827927660 1.014591640 C30 C 0.858770550 0.884011000 1.052716510 C31 C 0.719475170 0.977608430 0.966525710 C32 C 1.248766470 0.968400210 0.844654550 C33 C 1.369037620 0.971235550 0.853930410 C34 C 1.360368260 0.767489380 0.851433740 C35 C 0.690310930 0.382096450 0.796498150 C36 C 0.695547300 0.264165370 0.795843630 C37 C 0.902131650 0.286401450 0.811916680 H1 H 1.226623540 0.587644110 0.839537590 H2 H 1.022533440 0.948321180 0.827068440 H3 H 1.075964970 0.429470340 0.826542900 H4 H 0.695467570 0.604923830 0.798901000 H5 H 0.641758760 1.000024890 0.851694320 H6 H 0.967026690 0.729532660 0.936832600 H7 H 0.585222750 1.003917980 0.740543410 H8 H 0.844259800 0.737959880 0.695524950 H9 H 0.649508590 1.037027930 0.950995230 H10 H 0.970106730 0.770109930 1.034233620 H11 H 0.744960620 0.785675070 0.591517450 H12 H 0.488919500 1.048161000 0.635163590 H13 H 0.477723570 1.017011360 0.541739640 H14 H 0.735943460 0.999103290 1.049585660 H15 H 0.813765110 0.141104830 0.803833940 H16 H 0.981535570 0.243216340 0.817632780 H17 H 0.607079140 0.417476590 0.790424500 H18 H 1.502148610 0.863809640 0.863202590 H19 H 1.409639020 0.692668710 0.854551130 H20 H 1.207172380 1.047499450 0.842161320 N1 N 0.766101050 0.958733380 1.023267230 N2 N 0.537779770 0.974549980 0.574252290 N3 N 1.417141510 0.863339880 0.856661680 N4 N 0.808500440 0.224356010 0.804163890 O1 O 0.587060400 0.896725190 0.504797360 O2 O 0.892166310 0.875620550 1.104760640 O3 O 1.431743390 1.051180600 0.859469760 O4 O 0.618500030 0.197386930 0.789328630 #END data_SH1_00310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4072 _cell_length_b 14.4504 _cell_length_c 45.7397 _cell_angle_alpha 90.0 _cell_angle_beta 25.8765 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031410820 0.171475890 0.124130820 C2 C 0.215466530 0.158160820 0.093566790 C3 C 0.408167590 0.134406980 0.023470970 C4 C 0.592262960 0.119414910 -0.013569930 C5 C 0.592898970 0.127348210 0.017366910 C6 C 0.399559990 0.151235550 0.087892100 C7 C 0.209838160 0.166344260 0.124701380 C8 C 0.139587660 0.152786910 0.064005890 C9 C 0.361708390 0.131122340 0.005368590 C10 C 0.488399790 0.112075540 -0.054038510 C11 C 0.400075330 0.113732720 -0.057762360 C12 C 0.176652600 0.135479400 0.001048010 C13 C 0.049976330 0.155023330 0.062427710 C14 C -0.158093200 0.107407570 0.183834050 C15 C -0.348652910 0.161171270 0.242641380 C16 C -0.536861960 0.117608020 0.301731110 C17 C -0.543908920 0.018917200 0.304951550 C18 C -0.352757370 -0.035649180 0.245966150 C19 C -0.158508190 0.013569590 0.184938980 C20 C -0.071301750 0.267560340 0.155118960 C21 C -0.295506340 0.259238600 0.225058880 C22 C -0.418052870 0.336845220 0.262426450 C23 C -0.323337100 0.425928910 0.231987670 C24 C -0.097787690 0.434842250 0.161621890 C25 C 0.024328440 0.350965430 0.124449550 C26 C -0.007640280 0.521450300 0.132636120 C27 C -0.126578860 0.605687980 0.168817240 C28 C -0.439762740 0.506755880 0.267421240 C29 C -0.361330010 -0.131194320 0.249626990 C30 C -0.553126370 -0.181389670 0.309902770 C31 C -0.729992220 -0.028770290 0.363415630 C32 C 0.401908350 0.158730920 0.117365220 C33 C 0.589133330 0.143947730 0.081552490 C34 C 0.774604820 0.112919040 -0.017714830 C35 C 0.092713420 0.136904650 -0.003104470 C36 C 0.216262590 0.117643310 -0.063735200 C37 C 0.520902520 0.095013750 -0.116566970 H1 H 0.739116400 0.101488590 -0.066301140 H2 H 0.064157540 0.184222150 0.177348700 H3 H 0.655710580 0.095604980 -0.098803810 H4 H -0.116968380 0.171379040 0.106800570 H5 H -0.682226750 0.156398000 0.346615830 H6 H -0.014359160 -0.025976630 0.140443600 H7 H -0.586808560 0.332469780 0.315049600 H8 H 0.192769100 0.356269570 0.071910970 H9 H -0.879752990 0.006287360 0.409706060 H10 H -0.219980790 -0.172454720 0.206016880 H11 H 0.160080070 0.528852410 0.080304070 H12 H -0.608597330 0.506601390 0.320027430 H13 H -0.432982860 0.648478850 0.263840670 H14 H -0.868988070 -0.156009410 0.408038050 H15 H 0.523304640 0.083264130 -0.161906930 H16 H 0.688559850 0.078154300 -0.162758080 H17 H -0.073373710 0.153007190 0.040369480 H18 H 0.904426560 0.110154180 -0.013408220 H19 H 0.925578880 0.094882370 -0.070406280 H20 H 0.258887290 0.176477520 0.169818920 N1 N -0.731987120 -0.121652320 0.365000290 N2 N -0.346499550 0.589637700 0.237504050 N3 N 0.770594490 0.120842550 0.012672440 N4 N 0.433630440 0.097077970 -0.118625850 O1 O -0.064551480 0.685406240 0.148665050 O2 O -0.579610340 -0.264998050 0.319027180 O3 O 0.610046350 0.148615190 0.102143510 O4 O 0.159806960 0.116853640 -0.073293900 #END data_SH1_00311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 37.8276 _cell_length_b 8.5148 _cell_length_c 24.3955 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119849830 0.314233840 0.104745410 C2 C 0.091955810 0.441695110 0.114869540 C3 C 0.067491260 0.391811630 0.156887070 C4 C 0.040394110 0.488157770 0.172347160 C5 C 0.036430780 0.637972730 0.146776270 C6 C 0.060952910 0.688973930 0.104458130 C7 C 0.089050650 0.583127710 0.089653150 C8 C 0.108700090 0.186251520 0.145465290 C9 C 0.077745640 0.235399580 0.175624530 C10 C 0.063319500 0.138492300 0.214236700 C11 C 0.078994750 -0.011173380 0.224546800 C12 C 0.110151600 -0.061431270 0.194351200 C13 C 0.124326730 0.044983680 0.154107780 C14 C 0.120907210 0.257030980 0.045154790 C15 C 0.155772190 0.279765850 0.022307910 C16 C 0.162560910 0.236594750 -0.030583190 C17 C 0.135056440 0.169065770 -0.063010280 C18 C 0.099901770 0.145819170 -0.040290020 C19 C 0.094112170 0.193281360 0.015631210 C20 C 0.157836560 0.372001780 0.113492400 C21 C 0.178385040 0.350171830 0.064152700 C22 C 0.213113950 0.393997530 0.062962260 C23 C 0.228906070 0.461310630 0.110651320 C24 C 0.208389390 0.483636050 0.160457540 C25 C 0.171912050 0.435502810 0.159594960 C26 C 0.223939900 0.548956670 0.206414280 C27 C 0.260195000 0.597575970 0.208050030 C28 C 0.263928740 0.507794900 0.111740950 C29 C 0.073453420 0.080305720 -0.072046250 C30 C 0.078712350 0.032369640 -0.127765020 C31 C 0.140449480 0.123218730 -0.116746490 C32 C 0.056873870 0.834291750 0.079950940 C33 C 0.029080700 0.941205690 0.094137150 C34 C 0.009497860 0.740173630 0.160812670 C35 C 0.125127290 -0.206612470 0.204657920 C36 C 0.111396700 -0.314089750 0.244539070 C37 C 0.065503310 -0.113929050 0.263142380 H1 H 0.021664380 0.453449580 0.203800660 H2 H 0.107591060 0.619187330 0.058175120 H3 H 0.040078140 0.172640190 0.237447030 H4 H 0.147553020 0.009491110 0.131190220 H5 H 0.188521020 0.252435680 -0.048710170 H6 H 0.068059580 0.176851720 0.033265120 H7 H 0.229120540 0.378848450 0.026417330 H8 H 0.156204060 0.451241560 0.196369130 H9 H 0.165792250 0.136195450 -0.136958050 H10 H 0.047197860 0.062487480 -0.055529230 H11 H 0.208904810 0.566086280 0.243692890 H12 H 0.281150120 0.495517190 0.076501580 H13 H 0.303766820 0.604544040 0.157607910 H14 H 0.118275110 0.026759580 -0.185625750 H15 H 0.070730770 -0.328536930 0.300337600 H16 H 0.042376440 -0.086133980 0.287496720 H17 H 0.148318800 -0.245148990 0.182412560 H18 H -0.013404970 0.954520560 0.146612190 H19 H -0.009946100 0.711804250 0.191896100 H20 H 0.074979590 0.873384730 0.048413810 N1 N 0.114089930 0.059992360 -0.146297150 N2 N 0.278094790 0.570812910 0.157177620 N3 N 0.006401440 0.880409210 0.136074030 N4 N 0.080792800 -0.254005820 0.271995970 O1 O 0.276650580 0.656192860 0.245983840 O2 O 0.057508190 -0.026297480 -0.159516290 O3 O 0.022912220 1.071478200 0.075436520 O4 O 0.122309230 -0.444298850 0.257049270 #END data_SH1_00312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7613 _cell_length_b 13.1669 _cell_length_c 24.9591 _cell_angle_alpha 90.0 _cell_angle_beta 90.8236 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448330820 0.028492320 0.294213700 C2 C 0.578003920 0.019286850 0.290689520 C3 C 0.632555220 0.100805900 0.320059080 C4 C 0.748464240 0.107086380 0.322146000 C5 C 0.815090830 0.032789100 0.295188830 C6 C 0.760778950 -0.049475140 0.265552410 C7 C 0.638418770 -0.052692080 0.264589020 C8 C 0.434666680 0.123967920 0.328728210 C9 C 0.544785550 0.164901840 0.343354450 C10 C 0.552249160 0.250373440 0.374225400 C11 C 0.450815610 0.298793050 0.391877890 C12 C 0.339687710 0.258028160 0.377313620 C13 C 0.336446930 0.167837960 0.344724190 C14 C 0.388855860 0.036517230 0.239288680 C15 C 0.307137060 -0.044583510 0.232570290 C16 C 0.244354650 -0.051760340 0.186254560 C17 C 0.259997160 0.021201750 0.144681470 C18 C 0.342083190 0.103038430 0.151161770 C19 C 0.406097970 0.107226570 0.200708370 C20 C 0.391816890 -0.065824870 0.318148470 C21 C 0.308953000 -0.107253490 0.280858070 C22 C 0.248415100 -0.191867260 0.294203980 C23 C 0.267549930 -0.238917750 0.345083260 C24 C 0.350808870 -0.197647770 0.382820380 C25 C 0.412338460 -0.108386010 0.366839640 C26 C 0.368691400 -0.243811200 0.431989420 C27 C 0.308296680 -0.332674640 0.448595900 C28 C 0.208733450 -0.324673050 0.360669500 C29 C 0.356563200 0.173307510 0.110651560 C30 C 0.293658670 0.170372310 0.061072110 C31 C 0.198766180 0.017602480 0.097000100 C32 C 0.826099470 -0.121028100 0.239581800 C33 C 0.947941920 -0.119074870 0.240086010 C34 C 0.932648980 0.035460320 0.295960730 C35 C 0.241981010 0.305505270 0.394625420 C36 C 0.243508720 0.395304490 0.427074290 C37 C 0.453356320 0.385446980 0.423183030 H1 H 0.791502100 0.167566500 0.343931020 H2 H 0.596442270 -0.113502230 0.242688460 H3 H 0.633921970 0.282634090 0.385761530 H4 H 0.254325500 0.136354870 0.333467680 H5 H 0.182432570 -0.111953040 0.180215720 H6 H 0.467708450 0.167725180 0.206250490 H7 H 0.185694440 -0.224474520 0.266911100 H8 H 0.474759780 -0.076537840 0.394469960 H9 H 0.135875210 -0.040703720 0.088767700 H10 H 0.417426870 0.234514360 0.115071770 H11 H 0.430461150 -0.213707770 0.460368230 H12 H 0.145205580 -0.360486820 0.335094990 H13 H 0.185020750 -0.430167260 0.419861640 H14 H 0.170015870 0.084037650 0.023777760 H15 H 0.359243990 0.492861800 0.462136500 H16 H 0.532358280 0.420973120 0.435895330 H17 H 0.158850470 0.275786570 0.384010470 H18 H 1.079256090 -0.032894030 0.271015730 H19 H 0.980133220 0.094000890 0.317039050 H20 H 0.786525900 -0.182562600 0.217413980 N1 N 0.215230670 0.087260040 0.058575960 N2 N 0.228481180 -0.367363490 0.408779210 N3 N 0.993186660 -0.035439040 0.270236730 N4 N 0.356584580 0.429404630 0.439222600 O1 O 0.316872080 -0.379625280 0.490687490 O2 O 0.299198070 0.227808450 0.022748400 O3 O 1.013977570 -0.177686710 0.218796040 O4 O 0.163370980 0.443430110 0.444586950 #END data_SH1_00313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.4565 _cell_length_b 25.2447 _cell_length_c 19.4727 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.923228000 0.140864730 0.747940080 C2 C 0.862818050 0.140499130 0.685458300 C3 C 0.884388430 0.097048260 0.640302140 C4 C 0.838375430 0.089369570 0.581244350 C5 C 0.769063520 0.124466070 0.564511060 C6 C 0.746979990 0.168282940 0.609713710 C7 C 0.797429560 0.174652380 0.671306420 C8 C 0.981592730 0.092986750 0.733638130 C9 C 0.957114290 0.067952660 0.669806330 C10 C 1.000956130 0.024324100 0.647204630 C11 C 1.070888390 0.003707300 0.686971430 C12 C 1.095890740 0.028695460 0.751267680 C13 C 1.047652860 0.074559300 0.772808740 C14 C 0.973483710 0.192873120 0.756063360 C15 C 0.955806190 0.216315800 0.822280570 C16 C 0.994130250 0.263073080 0.840202400 C17 C 1.051585370 0.288519570 0.793202970 C18 C 1.069688930 0.265156850 0.726469220 C19 C 1.027671210 0.215863320 0.710061210 C20 C 0.874993870 0.137102830 0.816598180 C21 C 0.895494930 0.182166760 0.859347280 C22 C 0.859297760 0.186732320 0.923068120 C23 C 0.801257410 0.146800110 0.947037600 C24 C 0.780322210 0.101332770 0.904298600 C25 C 0.820176790 0.098375860 0.837590700 C26 C 0.724022390 0.062886510 0.928003910 C27 C 0.683731810 0.065148460 0.994223570 C28 C 0.762759550 0.149412380 1.011057190 C29 C 1.125440010 0.290125470 0.681335000 C30 C 1.167844130 0.339189820 0.696749220 C31 C 1.092153790 0.335868380 0.808659190 C32 C 0.679737930 0.202045130 0.593021370 C33 C 0.628815220 0.196339700 0.531964380 C34 C 0.720363790 0.118561270 0.505427540 C35 C 1.163711830 0.008406740 0.789390440 C36 C 1.212466400 -0.037190610 0.768787440 C37 C 1.117482060 -0.040329190 0.666557560 H1 H 0.853284090 0.057033870 0.546465720 H2 H 0.781884440 0.207109260 0.705631750 H3 H 0.983846370 0.004791780 0.599442350 H4 H 1.065382630 0.093716640 0.820621700 H5 H 0.981924800 0.281500400 0.889622230 H6 H 1.040392630 0.197857200 0.660522150 H7 H 0.873638910 0.220190270 0.956172200 H8 H 0.805329860 0.064746950 0.805011150 H9 H 1.082415890 0.356047440 0.857165990 H10 H 1.139356910 0.273069440 0.631542080 H11 H 0.708006870 0.028888320 0.896602660 H12 H 0.774665240 0.181857720 1.046249360 H13 H 0.680478720 0.113515720 1.079245110 H14 H 1.175334510 0.393604290 0.775205580 H15 H 1.216750720 -0.091140480 0.689643220 H16 H 1.103311690 -0.061406400 0.619399810 H17 H 1.182842180 0.026706260 0.837316400 H18 H 0.620190290 0.147551930 0.447583900 H19 H 0.732307250 0.087035620 0.468865620 H20 H 0.662769360 0.234777770 0.626310620 N1 N 1.145905500 0.358925350 0.763458290 N2 N 0.708390880 0.111278570 1.032281060 N3 N 0.655521590 0.152174760 0.490971430 N4 N 1.182967390 -0.058870400 0.704993190 O1 O 0.633375530 0.033782490 1.020418650 O2 O 1.217945100 0.364690420 0.661214720 O3 O 0.568386210 0.223506780 0.512058390 O4 O 1.273148140 -0.058483930 0.798023570 #END data_SH1_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 15.5615 _cell_length_b 19.9555 _cell_length_c 13.2995 _cell_angle_alpha 90.0 _cell_angle_beta 72.8303 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210589070 0.894638780 0.073318180 C2 C 0.229493240 0.936514800 0.161151130 C3 C 0.316922880 0.920119650 0.171497300 C4 C 0.347317330 0.951769970 0.245493980 C5 C 0.292265380 1.000990590 0.312312470 C6 C 0.204196710 1.017754110 0.302351600 C7 C 0.175296340 0.982985210 0.223164240 C8 C 0.296554130 0.852583660 0.034622280 C9 C 0.357989170 0.868729110 0.094014990 C10 C 0.439123650 0.836885320 0.072274870 C11 C 0.462704830 0.787712540 -0.009276570 C12 C 0.401212430 0.771202190 -0.069382180 C13 C 0.316570830 0.806167020 -0.043395260 C14 C 0.124909300 0.852186700 0.111067160 C15 C 0.063348700 0.868836860 0.052070350 C16 C -0.017574930 0.836754400 0.073106420 C17 C -0.040802560 0.786821470 0.153514760 C18 C 0.020820660 0.769797470 0.213211500 C19 C 0.105221620 0.805051610 0.188015140 C20 C 0.191394530 0.937287730 -0.013558910 C21 C 0.104058400 0.920948960 -0.024240000 C22 C 0.073431160 0.953256430 -0.097489130 C23 C 0.128139860 1.003115260 -0.163179760 C24 C 0.216113900 1.019822970 -0.152880660 C25 C 0.245279260 0.984338240 -0.074530840 C26 C 0.268555910 1.068196790 -0.216887860 C27 C 0.240674260 1.104038720 -0.295279590 C28 C 0.100507990 1.037380980 -0.238577480 C29 C -0.002330730 0.721357830 0.290914850 C30 C -0.086003250 0.685750250 0.317110120 C31 C -0.121761520 0.752774660 0.178085550 C32 C 0.151412580 1.065494190 0.367468880 C33 C 0.179022400 1.100612570 0.446715370 C34 C 0.319638180 1.034561230 0.388525730 C35 C 0.424713660 0.723505050 -0.148205650 C36 C 0.508625780 0.688190470 -0.175190590 C37 C 0.543896070 0.753947050 -0.034609940 H1 H 0.412725090 0.940361860 0.254851910 H2 H 0.109813690 0.994839530 0.214597250 H3 H 0.486459810 0.848103470 0.115731070 H4 H 0.269860560 0.794506220 -0.087384910 H5 H -0.065000680 0.848342060 0.029928900 H6 H 0.152020850 0.793022270 0.231724460 H7 H 0.008087490 0.941906420 -0.107077740 H8 H 0.310703120 0.996131730 -0.065737960 H9 H -0.171637500 0.762246070 0.137620200 H10 H 0.043051640 0.708308940 0.335800350 H11 H 0.334134180 1.081010230 -0.209863030 H12 H 0.036008350 1.028149290 -0.251629400 H13 H 0.132581890 1.108910210 -0.354298710 H14 H -0.201301260 0.681344640 0.271598200 H15 H 0.623933200 0.683432530 -0.129740300 H16 H 0.593694940 0.763074650 0.006089480 H17 H 0.379435310 0.710845100 -0.193409660 H18 H 0.287044140 1.104977020 0.505915380 H19 H 0.384183900 1.025236140 0.401400150 H20 H 0.085762230 1.078344330 0.360704600 N1 N -0.141848790 0.706030130 0.254119930 N2 N 0.153363060 1.084053880 -0.299283120 N3 N 0.266453510 1.080632850 0.450301240 N4 N 0.564320780 0.707927490 -0.111725370 O1 O 0.280944250 1.147429450 -0.355828610 O2 O -0.113522330 0.642342560 0.383639340 O3 O 0.138443030 1.143411170 0.508261090 O4 O 0.536443500 0.645409400 -0.242695450 #END data_SH1_00315 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.6861 _cell_length_b 37.924 _cell_length_c 9.3858 _cell_angle_alpha 90.0 _cell_angle_beta 70.8884 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264005960 0.394988970 0.120471260 C2 C 0.365175750 0.369571430 0.166427240 C3 C 0.326020450 0.333472270 0.148612850 C4 C 0.402564550 0.306437180 0.183392180 C5 C 0.521112350 0.314078830 0.237297870 C6 C 0.561152820 0.350347000 0.255506850 C7 C 0.477085910 0.377869630 0.217290260 C8 C 0.162906940 0.369549690 0.074521340 C9 C 0.202170910 0.333458850 0.092326320 C10 C 0.125695420 0.306407680 0.057555320 C11 C 0.007115230 0.314025260 0.003667600 C12 C -0.033029560 0.350285090 -0.014535660 C13 C 0.050965180 0.377825100 0.023672680 C14 C 0.181819070 0.420416360 0.246846040 C15 C 0.213689410 0.456511700 0.197868420 C16 C 0.151518470 0.483553290 0.293493520 C17 C 0.055144930 0.475921130 0.441654010 C18 C 0.022552430 0.439656590 0.491726380 C19 C 0.090854890 0.412127060 0.386697090 C20 C 0.346162080 0.420418530 -0.005914380 C21 C 0.314326620 0.456513110 0.043096270 C22 C 0.376504230 0.483557370 -0.052508790 C23 C 0.472850590 0.475929410 -0.200683810 C24 C 0.505399340 0.439666400 -0.250796850 C25 C 0.437086440 0.412133500 -0.145789810 C26 C 0.598876640 0.432569420 -0.394529730 C27 C 0.667885100 0.459612970 -0.500587880 C28 C 0.538820550 0.502256330 -0.302071840 C29 C -0.070943010 0.432554740 0.635445420 C30 C -0.139922210 0.459594910 0.741534480 C31 C -0.010818710 0.502244730 0.543062400 C32 C 0.676140310 0.357457530 0.307814150 C33 C 0.761045850 0.330424180 0.346421730 C34 C 0.602280260 0.287761690 0.274202640 C35 C -0.148050250 0.357372430 -0.066821960 C36 C -0.232892030 0.330321200 -0.105409500 C37 C -0.073998350 0.287691380 -0.033209040 H1 H 0.375341580 0.279097850 0.171007280 H2 H 0.505383650 0.405075320 0.230148340 H3 H 0.152998410 0.279073970 0.069930440 H4 H 0.022597440 0.405025380 0.010819330 H5 H 0.173682240 0.510890320 0.259446090 H6 H 0.067839110 0.384923020 0.422075270 H7 H 0.354371510 0.510893430 -0.018431960 H8 H 0.460071620 0.384931020 -0.181206920 H9 H 0.007253020 0.529970980 0.515286910 H10 H -0.095933840 0.405656940 0.673824040 H11 H 0.623832180 0.405673020 -0.432946080 H12 H 0.520777510 0.529981800 -0.274264810 H13 H 0.676874390 0.513765850 -0.514281840 H14 H -0.148861090 0.513747430 0.755286930 H15 H -0.243821150 0.276167270 -0.110385090 H16 H -0.051726890 0.259968010 -0.023098640 H17 H -0.178823740 0.384266230 -0.080775860 H18 H 0.772100580 0.276271940 0.351430910 H19 H 0.580080770 0.260033750 0.264097780 H20 H 0.706841650 0.384357470 0.321769560 N1 N -0.101033270 0.494299580 0.681742070 N2 N 0.629020020 0.494315700 -0.440761600 N3 N 0.713237430 0.295715450 0.324670130 N4 N -0.184984750 0.295622660 -0.083663800 O1 O 0.751708280 0.456522540 -0.629463550 O2 O -0.223725620 0.456500560 0.870412480 O3 O 0.864162040 0.333527510 0.393314990 O4 O -0.336023360 0.333402490 -0.152277070 #END data_SH1_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 17.2616 _cell_length_b 8.1029 _cell_length_c 23.5575 _cell_angle_alpha 90.0 _cell_angle_beta 80.8117 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785457060 0.342414270 0.476946270 C2 C 0.763129630 0.474664410 0.435871170 C3 C 0.695703510 0.422106020 0.411262450 C4 C 0.665892310 0.521935680 0.373298900 C5 C 0.701714820 0.678031070 0.358158260 C6 C 0.769590950 0.731756120 0.382755290 C7 C 0.798733130 0.622045390 0.422542770 C8 C 0.723584900 0.208737240 0.473162050 C9 C 0.671485610 0.259274970 0.434099720 C10 C 0.611750930 0.157920410 0.424354930 C11 C 0.601198620 0.002245310 0.452949150 C12 C 0.653406330 -0.049444890 0.492322360 C13 C 0.715426540 0.061815610 0.501104450 C14 C 0.869946220 0.280039060 0.460482890 C15 C 0.913282080 0.305601490 0.507389920 C16 C 0.990130380 0.258657130 0.501812340 C17 C 1.027189330 0.184393320 0.449487370 C18 C 0.983940220 0.158266830 0.402094590 C19 C 0.903130170 0.209913150 0.410135260 C20 C 0.785167280 0.406262670 0.538269330 C21 C 0.861369920 0.382898190 0.555020570 C22 C 0.874079420 0.431464840 0.608294130 C23 C 0.811748080 0.505238410 0.647165650 C24 C 0.734896710 0.529144250 0.630605240 C25 C 0.724531090 0.475841510 0.574008090 C26 C 0.674935130 0.600738110 0.668577390 C27 C 0.684138350 0.654565650 0.725065990 C28 C 0.821331160 0.556710040 0.701585080 C29 C 1.020387120 0.086225220 0.351604490 C30 C 1.100742790 0.034049750 0.342805650 C31 C 1.104787670 0.134500910 0.441497920 C32 C 0.803845520 0.883160220 0.367796560 C33 C 0.775680800 0.993990810 0.328282640 C34 C 0.674004240 0.783967790 0.319966950 C35 C 0.642665710 -0.200460390 0.519797610 C36 C 0.581291360 -0.312818420 0.511600980 C37 C 0.541746250 -0.105185200 0.444691940 H1 H 0.615303410 0.485327650 0.354212650 H2 H 0.849305300 0.660058280 0.441317920 H3 H 0.571816320 0.192994670 0.395220910 H4 H 0.754934240 0.025339060 0.530315350 H5 H 1.023973050 0.276504310 0.536400020 H6 H 0.869954530 0.191421130 0.375254900 H7 H 0.930771050 0.415289000 0.621916470 H8 H 0.667610450 0.492668020 0.560916680 H9 H 1.141378050 0.149210830 0.474499250 H10 H 0.988724120 0.066215160 0.316071690 H11 H 0.617515910 0.619095640 0.656678220 H12 H 0.876564930 0.543692390 0.717479900 H13 H 0.769209290 0.663116820 0.777039190 H14 H 1.195016660 0.028796300 0.386335030 H15 H 0.489489990 -0.328800660 0.465857240 H16 H 0.500191370 -0.076731690 0.416135270 H17 H 0.681193360 -0.240110990 0.549184410 H18 H 0.688174810 1.006910050 0.278486650 H19 H 0.623752240 0.753951980 0.299612150 H20 H 0.854382790 0.924325520 0.385856940 N1 N 1.138148100 0.064955900 0.391814710 N2 N 0.761664390 0.625761780 0.737261130 N3 N 0.708864690 0.930095880 0.306498170 N4 N 0.533190370 -0.250872070 0.472167880 O1 O 0.635794170 0.718866370 0.761999480 O2 O 1.138848270 -0.030410750 0.300415810 O3 O 0.800974680 1.129662790 0.311985980 O4 O 0.566246070 -0.448317420 0.533344410 #END data_SH1_00317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.5879 _cell_length_b 34.1411 _cell_length_c 8.5659 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.569516120 0.369985890 0.261862480 C2 C 0.560273350 0.400542350 0.133789690 C3 C 0.580104970 0.438143020 0.180714590 C4 C 0.575868800 0.469660100 0.083363060 C5 C 0.551784760 0.465198540 -0.064564930 C6 C 0.531736370 0.427443560 -0.112585720 C7 C 0.537162410 0.395162140 -0.005786370 C8 C 0.596739900 0.394153120 0.386919650 C9 C 0.602437640 0.434230180 0.335709870 C10 C 0.625796180 0.460911880 0.429861280 C11 C 0.644478920 0.448955250 0.578701220 C12 C 0.638879550 0.408668550 0.631022530 C13 C 0.613985900 0.381700600 0.527483600 C14 C 0.521080680 0.350683110 0.321329820 C15 C 0.523601860 0.308720890 0.300913420 C16 C 0.484192410 0.285720630 0.346340750 C17 C 0.440649180 0.303379720 0.413920180 C18 C 0.437846440 0.345593760 0.434840750 C19 C 0.480363150 0.368519490 0.385051630 C20 C 0.599970900 0.334564640 0.205367000 C21 C 0.571908320 0.298851030 0.229900030 C22 C 0.592183860 0.263654980 0.187580170 C23 C 0.641129350 0.262415120 0.119154910 C24 C 0.669595660 0.298239660 0.094110320 C25 C 0.646559060 0.334560930 0.140740470 C26 C 0.716966330 0.296711760 0.027732060 C27 C 0.740503710 0.260850030 -0.019422240 C28 C 0.663462590 0.227622290 0.074104130 C29 C 0.395502220 0.362399020 0.500424030 C30 C 0.352827430 0.340067470 0.550657270 C31 C 0.399689540 0.281520690 0.461995950 C32 C 0.508475510 0.423441890 -0.256094060 C33 C 0.502721980 0.455224080 -0.363917440 C34 C 0.546453170 0.496091280 -0.167668250 C35 C 0.657113470 0.397394290 0.775381670 C36 C 0.681985070 0.423809820 0.880007290 C37 C 0.668419230 0.474718200 0.678697910 H1 H 0.590449210 0.498213790 0.115858380 H2 H 0.522440570 0.366785330 -0.039630280 H3 H 0.630551370 0.491187190 0.394124080 H4 H 0.609467980 0.351535450 0.564544050 H5 H 0.485150900 0.254134510 0.332267730 H6 H 0.478941910 0.400047380 0.399727910 H7 H 0.571880000 0.236413540 0.204764490 H8 H 0.667234580 0.361573140 0.122970370 H9 H 0.398553220 0.249915640 0.450838740 H10 H 0.393036890 0.393788660 0.516521810 H11 H 0.738469130 0.323203410 0.008580740 H12 H 0.644977530 0.199562090 0.088419650 H13 H 0.725624550 0.201707310 -0.022676930 H14 H 0.329384330 0.282674940 0.560087800 H15 H 0.703109370 0.481733590 0.890562880 H16 H 0.674212010 0.505254680 0.649229090 H17 H 0.653140040 0.367482180 0.815437200 H18 H 0.519884470 0.513842730 -0.380872500 H19 H 0.560266340 0.525222220 -0.141481330 H20 H 0.493426820 0.395470630 -0.292965070 N1 N 0.359216280 0.298912070 0.525213750 N2 N 0.709557530 0.227323720 0.009989590 N3 N 0.523623390 0.491053930 -0.306081810 N4 N 0.685628030 0.462663640 0.818057410 O1 O 0.781820130 0.255958290 -0.078759740 O2 O 0.313696870 0.351614390 0.609615010 O3 O 0.483024650 0.455156580 -0.492795020 O4 O 0.699487180 0.417224180 1.009251750 #END data_SH1_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 8.8542 _cell_length_b 24.9575 _cell_length_c 32.0511 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.777686380 0.078025880 0.087094500 C2 C 0.834760850 0.086885420 0.042444410 C3 C 0.811944340 0.039160810 0.017718470 C4 C 0.855017480 0.038339170 -0.023200780 C5 C 0.922521930 0.084811270 -0.041298390 C6 C 0.945836040 0.132990280 -0.016604840 C7 C 0.898476990 0.131799450 0.026352890 C8 C 0.719852320 0.020149620 0.085223220 C9 C 0.741572910 -0.001702590 0.043912470 C10 C 0.697693210 -0.053012100 0.035357400 C11 C 0.630435930 -0.084779050 0.067414650 C12 C 0.608219530 -0.063054310 0.109066220 C13 C 0.656399690 -0.008791900 0.116476360 C14 C 0.899887310 0.086687450 0.120330480 C15 C 0.853227480 0.127642850 0.149466460 C16 C 0.945814720 0.141724550 0.181746020 C17 C 1.088510900 0.115769680 0.186474180 C18 C 1.136222390 0.074510760 0.157271920 C19 C 1.034564470 0.061143180 0.123800280 C20 C 0.656244100 0.118392740 0.100372580 C21 C 0.704038600 0.147058580 0.137244730 C22 C 0.612294670 0.185132070 0.154423450 C23 C 0.469348870 0.196363370 0.135746040 C24 C 0.420488850 0.167672370 0.098633490 C25 C 0.521285960 0.127941810 0.081754610 C26 C 0.281834950 0.178864200 0.080788760 C27 C 0.180018410 0.218258360 0.097134840 C28 C 0.372022920 0.234480140 0.151805930 C29 C 1.274644410 0.049621440 0.162136170 C30 C 1.377317670 0.062387910 0.195241630 C31 C 1.186658650 0.128424030 0.218560070 C32 C 1.011329690 0.177777280 -0.034435680 C33 C 1.059182830 0.179717170 -0.077123880 C34 C 0.968257960 0.086208660 -0.082540570 C35 C 0.542959930 -0.094159590 0.139886130 C36 C 0.494311820 -0.148229670 0.133101940 C37 C 0.583934100 -0.136926600 0.060496840 H1 H 0.839120800 0.002997360 -0.042441190 H2 H 0.914966600 0.167365850 0.045244370 H3 H 0.712756940 -0.070365100 0.004585510 H4 H 0.640734780 0.008081630 0.147351280 H5 H 0.913413500 0.172362430 0.204051540 H6 H 1.068251780 0.030470570 0.101718950 H7 H 0.645560180 0.207223550 0.182108170 H8 H 0.486728630 0.106141570 0.054089850 H9 H 1.160307640 0.158646330 0.241719480 H10 H 1.311226160 0.018860550 0.140576440 H11 H 0.244393260 0.157741340 0.053163190 H12 H 0.399252020 0.257737450 0.179349140 H13 H 0.167650030 0.272217990 0.145558860 H14 H 1.391397370 0.112879940 0.245848510 H15 H 0.487270030 -0.204052600 0.085892190 H16 H 0.596155640 -0.156313410 0.030432280 H17 H 0.525915990 -0.078375590 0.170990150 H18 H 1.064625750 0.131146580 -0.128983530 H19 H 0.955206610 0.052148870 -0.103199170 H20 H 1.029185500 0.213841980 -0.016332650 N1 N 1.320210680 0.103354920 0.222254360 N2 N 0.238217530 0.244226310 0.133587720 N3 N 1.031466050 0.130478810 -0.098747120 N4 N 0.520977600 -0.165887600 0.091234960 O1 O 0.055747320 0.231451760 0.084126130 O2 O 1.501499170 0.043236960 0.202590580 O3 O 1.117850940 0.216723330 -0.096106440 O4 O 0.435762640 -0.179275140 0.157741940 #END data_SH1_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 31.4301 _cell_length_b 20.5693 _cell_length_c 15.1387 _cell_angle_alpha 90.0 _cell_angle_beta 39.7686 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259342550 0.303036070 0.739876350 C2 C 0.290882370 0.337231380 0.609855150 C3 C 0.250013830 0.328432310 0.597485390 C4 C 0.269012960 0.355055730 0.488449120 C5 C 0.329335340 0.391506650 0.387141180 C6 C 0.370720800 0.400568180 0.398914250 C7 C 0.348493370 0.371540130 0.515721350 C8 C 0.196106190 0.273772740 0.800419950 C9 C 0.191976980 0.289578200 0.714179180 C10 C 0.139267440 0.268197170 0.749327950 C11 C 0.088460540 0.230259500 0.871471020 C12 C 0.092283290 0.214161120 0.958770780 C13 C 0.148829130 0.237851240 0.917186060 C14 C 0.305007370 0.252145900 0.709483100 C15 C 0.315973120 0.267442850 0.783986750 C16 C 0.355397300 0.228189580 0.771629710 C17 C 0.385576300 0.172131620 0.684887050 C18 C 0.374760390 0.156427550 0.609593970 C19 C 0.332818210 0.199338220 0.626121360 C20 C 0.245383560 0.349010000 0.839729700 C21 C 0.279465410 0.326757450 0.863737450 C22 C 0.273784220 0.360792800 0.949915500 C23 C 0.234073990 0.418314680 1.015851390 C24 C 0.199626090 0.441004630 0.992183650 C25 C 0.207214220 0.403404980 0.900505880 C26 C 0.161300260 0.496780160 1.056545000 C27 C 0.153162350 0.534834400 1.148089670 C28 C 0.226590220 0.454647580 1.104012300 C29 C 0.404219730 0.102016860 0.525869250 C30 C 0.446110120 0.058751910 0.508120910 C31 C 0.425907890 0.130719080 0.668587510 C32 C 0.429051990 0.435950650 0.300219190 C33 C 0.451981630 0.465193240 0.183281210 C34 C 0.350958710 0.419508110 0.274706870 C35 C 0.042806680 0.177393580 1.076849740 C36 C -0.013828800 0.153389760 1.119895020 C37 C 0.034026180 0.207353850 0.911967940 H1 H 0.239201340 0.349154230 0.476788580 H2 H 0.378718830 0.377793820 0.526199930 H3 H 0.134998300 0.279404470 0.686309440 H4 H 0.152518540 0.226321990 0.981020870 H5 H 0.364422820 0.238610160 0.826482060 H6 H 0.324193260 0.188399800 0.570757660 H7 H 0.298878640 0.345105520 0.969664510 H8 H 0.181881650 0.419585830 0.881640270 H9 H 0.436651770 0.138693250 0.720747090 H10 H 0.396486800 0.089889960 0.469390760 H11 H 0.135456720 0.514088520 1.039631630 H12 H 0.250452160 0.441330430 1.127516550 H13 H 0.183730440 0.534890370 1.229032840 H14 H 0.483129410 0.048258590 0.574966100 H15 H -0.052728340 0.155186380 1.056266670 H16 H 0.027165720 0.217017140 0.853139840 H17 H 0.045174720 0.165140140 1.142539500 H18 H 0.423380830 0.473887570 0.098943760 H19 H 0.323257170 0.415220550 0.257784400 H20 H 0.460215010 0.442987230 0.308010900 N1 N 0.453653710 0.078322590 0.586305790 N2 N 0.188928190 0.508572290 1.164622550 N3 N 0.407924050 0.453545920 0.180968180 N4 N -0.013034680 0.171770850 1.027398990 O1 O 0.120841770 0.584531980 1.210262130 O2 O 0.474579810 0.009658090 0.437491650 O3 O 0.502243540 0.497240480 0.090318760 O4 O -0.060226930 0.120736620 1.221287080 #END data_SH1_00320 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9256 _cell_length_b 13.3069 _cell_length_c 22.8994 _cell_angle_alpha 90.0 _cell_angle_beta 129.1049 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.911159290 0.574750570 0.613150150 C2 C 0.869956730 0.475391190 0.569430850 C3 C 0.950091240 0.432556320 0.565967420 C4 C 0.929814270 0.343571160 0.529419370 C5 C 0.829218970 0.293372740 0.494780790 C6 C 0.748181840 0.336030900 0.498039350 C7 C 0.773494080 0.429922360 0.537225720 C8 C 1.023368460 0.584075250 0.634276790 C9 C 1.044033290 0.499103540 0.605678940 C10 C 1.139827860 0.492340240 0.618199310 C11 C 1.219111250 0.569559010 0.659607560 C12 C 1.198877070 0.655303200 0.688561880 C13 C 1.096684910 0.658889900 0.673837020 C14 C 0.836902010 0.664256640 0.567369850 C15 C 0.801482830 0.710871480 0.605515120 C16 C 0.734387400 0.792394140 0.574336710 C17 C 0.699643550 0.831080640 0.504039250 C18 C 0.734968360 0.784557470 0.465325370 C19 C 0.805620570 0.698850780 0.500532690 C20 C 0.914393620 0.575257960 0.681522040 C21 C 0.848930350 0.656372350 0.675413190 C22 C 0.840455260 0.670556900 0.730597930 C23 C 0.896538630 0.604880560 0.794128880 C24 C 0.962576810 0.523081840 0.800661100 C25 C 0.968862510 0.511355170 0.741015260 C26 C 1.016547340 0.459898950 0.862419970 C27 C 1.011261700 0.470383020 0.922322150 C28 C 0.890823230 0.615741980 0.851603890 C29 C 0.700850030 0.822623720 0.397270080 C30 C 0.630550650 0.907830970 0.361365750 C31 C 0.631793470 0.913386670 0.469933060 C32 C 0.651016360 0.286806330 0.464296660 C33 C 0.624378530 0.193329940 0.425053610 C34 C 0.804417710 0.203172780 0.457056510 C35 C 1.276211800 0.729670350 0.728601470 C36 C 1.378359980 0.727403920 0.743812070 C37 C 1.317419770 0.566558080 0.673932670 H1 H 0.988658670 0.309823990 0.526015850 H2 H 0.714030740 0.462855330 0.540233010 H3 H 1.157326510 0.429294430 0.597322790 H4 H 1.080176600 0.722271930 0.694992850 H5 H 0.706625160 0.828766940 0.601849980 H6 H 0.832782690 0.663174790 0.472476330 H7 H 0.791809200 0.730917420 0.727344820 H8 H 1.017741970 0.450769320 0.744934670 H9 H 0.601571310 0.952664300 0.494787900 H10 H 0.726676020 0.788559180 0.367996800 H11 H 1.065909060 0.398787720 0.867827990 H12 H 0.843549180 0.674576840 0.851354110 H13 H 0.939770670 0.561344400 0.952545860 H14 H 0.550684760 1.008500760 0.379201370 H15 H 1.462303630 0.637447220 0.723273950 H16 H 1.339264920 0.505527300 0.654485510 H17 H 1.261960560 0.793803130 0.750396380 H18 H 0.691651910 0.091559560 0.397469430 H19 H 0.859997180 0.166037690 0.451870960 H20 H 0.590154250 0.317906270 0.466394830 N1 N 0.600396180 0.948183800 0.403778800 N2 N 0.944425530 0.552841340 0.910710460 N3 N 0.709135760 0.157606750 0.424984890 N4 N 1.390517330 0.640250170 0.713054260 O1 O 1.055077340 0.419518510 0.979149840 O2 O 0.595363930 0.947740180 0.301788710 O3 O 0.541825310 0.143395170 0.393348120 O4 O 1.452265020 0.788291240 0.778252120 #END data_SH1_00321 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.9022 _cell_length_b 27.3669 _cell_length_c 27.3128 _cell_angle_alpha 90.0 _cell_angle_beta 72.4231 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402715430 1.356758130 0.612586480 C2 C 0.294328500 1.328222390 0.593917880 C3 C 0.314488830 1.276283260 0.598148210 C4 C 0.228782760 1.243993180 0.583509990 C5 C 0.119529780 1.261870250 0.564063390 C6 C 0.098606690 1.314096120 0.559697910 C7 C 0.191706750 1.346584590 0.575639460 C8 C 0.486913030 1.315568890 0.627925710 C9 C 0.432408440 1.268535010 0.618975510 C10 C 0.492395540 1.226672230 0.630072360 C11 C 0.608917300 1.229715680 0.650511260 C12 C 0.664340750 1.276926340 0.659619940 C13 C 0.597426170 1.319929220 0.647283630 C14 C 0.495198970 1.391181110 0.571772530 C15 C 0.481133080 1.440842040 0.590595620 C16 C 0.554796180 1.477586140 0.560222600 C17 C 0.645481260 1.466605160 0.509923860 C18 C 0.660173360 1.416707950 0.490721860 C19 C 0.580279210 1.379328340 0.524223710 C20 C 0.334382890 1.392062130 0.656731020 C21 C 0.382655780 1.441381890 0.642617980 C22 C 0.334639670 1.478794570 0.676521680 C23 C 0.236742490 1.468851000 0.725827600 C24 C 0.187691670 1.419303970 0.740300210 C25 C 0.241479210 1.381187570 0.703204580 C26 C 0.092854230 1.410073920 0.788147520 C27 C 0.038154220 1.447523650 0.825564280 C28 C 0.184675840 1.505301820 0.761627770 C29 C 0.748293430 1.406469020 0.441950800 C30 C 0.828617960 1.443174590 0.408060590 C31 C 0.722514500 1.502343180 0.477560390 C32 C -0.007507930 1.331023320 0.540808550 C33 C -0.101174300 1.299258320 0.524754580 C34 C 0.029761910 1.230853810 0.548686260 C35 C 0.777221540 1.279464480 0.679431130 C36 C 0.845174580 1.237079060 0.691939870 C37 C 0.673660900 1.188546970 0.662434250 H1 H 0.241736370 1.204809390 0.586304330 H2 H 0.177666180 1.385651800 0.572660880 H3 H 0.453433470 1.190898700 0.623704370 H4 H 0.637338840 1.355453520 0.653820020 H5 H 0.546074510 1.515186930 0.573454450 H6 H 0.589897940 1.341905940 0.510553110 H7 H 0.369263630 1.516157240 0.666855420 H8 H 0.206084060 1.344011780 0.713330310 H9 H 0.717981410 1.540455120 0.488709730 H10 H 0.759989590 1.369454850 0.427292010 H11 H 0.055676590 1.373329210 0.799301120 H12 H 0.215482820 1.543220840 0.754094250 H13 H 0.055044450 1.521823250 0.833708140 H14 H 0.863049890 1.517374290 0.406980070 H15 H 0.829895430 1.162147440 0.690238680 H16 H 0.639305190 1.151925780 0.656879370 H17 H 0.819279450 1.314418210 0.686354520 H18 H -0.137385110 1.225700910 0.519358600 H19 H 0.037747950 1.191450650 0.550611410 H20 H -0.023982080 1.369821470 0.537404050 N1 N 0.807024200 1.490965720 0.430427970 N2 N 0.092645780 1.494897600 0.807724790 N3 N -0.072115300 1.248685370 0.530532640 N4 N 0.783100620 1.192493940 0.681622850 O1 O -0.045335790 1.443735550 0.868679760 O2 O 0.909155560 1.438483910 0.364539540 O3 O -0.197886280 1.309949870 0.507606030 O4 O 0.944834800 1.234867080 0.709484290 #END data_SH1_00322 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.7557 _cell_length_b 14.8109 _cell_length_c 14.6653 _cell_angle_alpha 90.0 _cell_angle_beta 122.9661 _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 0.136810530 0.173968320 0.601592200 C2 C 0.159153040 0.163867690 0.724744930 C3 C 0.205833410 0.142368600 0.775857730 C4 C 0.232136130 0.130403200 0.885819460 C5 C 0.213237060 0.139253050 0.949660530 C6 C 0.166281470 0.160883840 0.898781530 C7 C 0.140008410 0.172833370 0.782672920 C8 C 0.175715560 0.155939470 0.587845080 C9 C 0.215975980 0.137519780 0.692030610 C10 C 0.254810170 0.119566900 0.698418700 C11 C 0.255330900 0.119145240 0.601750370 C12 C 0.214938790 0.137623090 0.496605630 C13 C 0.174899150 0.156131200 0.494262840 C14 C 0.097376420 0.109519730 0.535363830 C15 C 0.057317600 0.159930610 0.462228430 C16 C 0.018082320 0.115485440 0.395348810 C17 C 0.016946410 0.019200990 0.398212150 C18 C 0.057133060 -0.031986260 0.471605680 C19 C 0.097611000 0.018035830 0.540402590 C20 C 0.114995840 0.266558610 0.558435530 C21 C 0.068106140 0.256091230 0.476358720 C22 C 0.042199420 0.330460060 0.426938840 C23 C 0.061716720 0.418299470 0.456872550 C24 C 0.108886240 0.429357690 0.539410250 C25 C 0.134726840 0.348871580 0.589010240 C26 C 0.127453610 0.514735850 0.567807220 C27 C 0.102275190 0.595607190 0.519362230 C28 C 0.037075880 0.495872230 0.409541180 C29 C 0.055668480 -0.125220220 0.473728720 C30 C 0.015705570 -0.176168500 0.405894230 C31 C -0.021826100 -0.029242670 0.332330490 C32 C 0.148311310 0.169291550 0.961359450 C33 C 0.173925590 0.157641010 1.076986370 C34 C 0.238294750 0.127854690 1.061215510 C35 C 0.215808620 0.137054610 0.403483220 C36 C 0.255328310 0.118781250 0.404202930 C37 C 0.293680220 0.101406980 0.603456220 H1 H 0.267290100 0.114215250 0.926175630 H2 H 0.104928950 0.188996420 0.743327710 H3 H 0.285501090 0.105523040 0.775675610 H4 H 0.144455450 0.170056990 0.416573450 H5 H -0.012469130 0.151773710 0.339685090 H6 H 0.127908970 -0.019002340 0.595666150 H7 H 0.006899750 0.324422170 0.365056240 H8 H 0.169959800 0.355811390 0.650717420 H9 H -0.053283030 0.003360800 0.275249370 H10 H 0.085389380 -0.163959060 0.528046400 H11 H 0.162526260 0.523713460 0.629141270 H12 H 0.001743820 0.493948470 0.347400820 H13 H 0.038006020 0.634104670 0.404207160 H14 H -0.050473500 -0.154743940 0.288188260 H15 H 0.321444560 0.088389070 0.513255750 H16 H 0.325249730 0.086940680 0.678150240 H17 H 0.185931440 0.150720070 0.324822080 H18 H 0.238242930 0.128112050 1.200918660 H19 H 0.273506310 0.111649430 1.105807850 H20 H 0.113403120 0.185377040 0.924300520 N1 N -0.021923850 -0.119811340 0.336729490 N2 N 0.056307680 0.577650570 0.439292590 N3 N 0.219639320 0.136575230 1.119249060 N4 N 0.293203960 0.101464130 0.511249990 O1 O 0.114981110 0.673973420 0.537790210 O2 O 0.010447500 -0.257953560 0.400777910 O3 O 0.161754050 0.163375710 1.140138660 O4 O 0.260049380 0.116453520 0.327749500 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 41.3293 _cell_length_b 10.169 _cell_length_c 14.3242 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.622383620 0.967439770 0.157817220 C2 C 0.604137860 1.037699980 0.079045870 C3 C 0.615265540 0.991449650 -0.010760160 C4 C 0.602152080 1.041383060 -0.090796050 C5 C 0.577460220 1.139268650 -0.085095820 C6 C 0.566138110 1.186289020 0.005046480 C7 C 0.580732010 1.130531800 0.087268340 C8 C 0.645116780 0.876141620 0.103402170 C9 C 0.640356740 0.892515820 0.004153790 C10 C 0.658244000 0.820207750 -0.057453730 C11 C 0.681592230 0.728648250 -0.023192620 C12 C 0.686515790 0.711642340 0.076604450 C13 C 0.667062400 0.790177480 0.138583170 C14 C 0.640264250 1.061984540 0.223371440 C15 C 0.629262720 1.044387480 0.318293650 C16 C 0.642098130 1.119166600 0.388324660 C17 C 0.666379900 1.214489780 0.367128840 C18 C 0.677572970 1.232740610 0.271755560 C19 C 0.663279350 1.151513700 0.200522210 C20 C 0.600006980 0.893943880 0.225446500 C21 C 0.604610940 0.941493690 0.319563990 C22 C 0.586986370 0.889143880 0.391166560 C23 C 0.564061030 0.787474550 0.372403870 C24 C 0.559297150 0.739120720 0.277854680 C25 C 0.578467120 0.797510280 0.204897520 C26 C 0.537028230 0.640631990 0.260444350 C27 C 0.517731600 0.581345550 0.332127570 C28 C 0.545572080 0.730995230 0.442172340 C29 C 0.701102450 1.325327000 0.251985720 C30 C 0.715605580 1.407060440 0.321927760 C31 C 0.680206870 1.292803870 0.435235280 C32 C 0.542214950 1.281128650 0.009784280 C33 C 0.527408040 1.337767470 -0.071258190 C34 C 0.563347010 1.193214880 -0.163811320 C35 C 0.709189530 0.622691530 0.109048470 C36 C 0.728771360 0.543687570 0.048451600 C37 C 0.700355630 0.652934610 -0.082362070 H1 H 0.610087090 1.008299300 -0.159103270 H2 H 0.572590780 1.164404740 0.155096900 H3 H 0.655131930 0.830661530 -0.132326350 H4 H 0.670402100 0.778823080 0.213234510 H5 H 0.634249690 1.107867170 0.460189020 H6 H 0.671325150 1.163758000 0.128994060 H7 H 0.589988710 0.923133790 0.462470830 H8 H 0.575243540 0.762677360 0.133955750 H9 H 0.673325890 1.285830050 0.508068790 H10 H 0.709604160 1.339683680 0.181237100 H11 H 0.533295550 0.603939710 0.190326830 H12 H 0.547538550 0.760983190 0.514546560 H13 H 0.510738310 0.594710460 0.474043050 H14 H 0.713001250 1.438640560 0.463625090 H15 H 0.735779440 0.512513160 -0.092042480 H16 H 0.698297860 0.659228000 -0.157649230 H17 H 0.713043570 0.609281910 0.183188070 H18 H 0.529962230 1.324148180 -0.214400950 H19 H 0.570298680 1.163980000 -0.233742360 H20 H 0.533613960 1.316799390 0.076521690 N1 N 0.703007480 1.381692210 0.413297920 N2 N 0.524180790 0.635510210 0.422511350 N3 N 0.540165510 1.285177110 -0.156378320 N4 N 0.722137330 0.567554160 -0.048194860 O1 O 0.497473010 0.494396490 0.325087090 O2 O 0.736407540 1.491456780 0.312770090 O3 O 0.506244180 1.421447130 -0.075579960 O4 O 0.749391470 0.462587960 0.068968760 #END data_SH1_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.5938 _cell_length_b 25.3059 _cell_length_c 14.9718 _cell_angle_alpha 90.0 _cell_angle_beta 44.4095 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301556990 0.390658870 0.419562810 C2 C 0.296325370 0.355681640 0.342526980 C3 C 0.317217840 0.301997160 0.338337140 C4 C 0.316469600 0.264114040 0.274262880 C5 C 0.294977660 0.277897630 0.211670200 C6 C 0.273876260 0.331848290 0.215482500 C7 C 0.275583600 0.370278570 0.284263500 C8 C 0.327667940 0.351216130 0.458906380 C9 C 0.336405160 0.299261870 0.409607130 C10 C 0.359361120 0.257999480 0.433595190 C11 C 0.374597800 0.266546620 0.507481980 C12 C 0.365928190 0.318728960 0.557411580 C13 C 0.341612980 0.360873000 0.529440640 C14 C 0.354527190 0.437791610 0.343394040 C15 C 0.315110770 0.486764100 0.406949910 C16 C 0.351981110 0.533843880 0.355090400 C17 C 0.429474550 0.534311050 0.238056870 C18 C 0.469512890 0.485177080 0.173554510 C19 C 0.428119130 0.436644570 0.232119550 C20 C 0.227694110 0.417945550 0.533420930 C21 C 0.237445740 0.474611860 0.523307650 C22 C 0.178354370 0.506678190 0.615214790 C23 C 0.107135240 0.483879870 0.720961320 C24 C 0.096900670 0.426880580 0.731779230 C25 C 0.160917200 0.394837790 0.632445700 C26 C 0.027686680 0.405207880 0.834576020 C27 C -0.036659770 0.436451920 0.934335070 C28 C 0.045427270 0.514442010 0.816678860 C29 C 0.544562620 0.486071580 0.060254650 C30 C 0.586685620 0.533971080 0.000528140 C31 C 0.469551500 0.580794740 0.181323490 C32 C 0.253160070 0.344778030 0.154528370 C33 C 0.251124840 0.307082820 0.085618580 C34 C 0.293225720 0.241168210 0.145445740 C35 C 0.380826420 0.326577080 0.628871100 C36 C 0.405073760 0.285130130 0.657686640 C37 C 0.397978060 0.226232300 0.534668830 H1 H 0.331916390 0.223510080 0.269689030 H2 H 0.260020550 0.410709450 0.288133030 H3 H 0.366354220 0.218597860 0.397661820 H4 H 0.334841370 0.400056440 0.565883060 H5 H 0.323655220 0.571172650 0.400933520 H6 H 0.457054210 0.399614800 0.185372120 H7 H 0.184213610 0.549355320 0.609841830 H8 H 0.154336140 0.352251070 0.638928680 H9 H 0.444217030 0.619185730 0.222742220 H10 H 0.574884590 0.449725790 0.011482720 H11 H 0.019468900 0.362833310 0.843536900 H12 H 0.047976500 0.557196490 0.816305640 H13 H -0.065809350 0.514618490 0.984730670 H14 H 0.571332910 0.614293380 0.030304210 H15 H 0.429017030 0.205645480 0.623867490 H16 H 0.405917360 0.186151740 0.501323510 H17 H 0.374551140 0.365258770 0.666477330 H18 H 0.271660610 0.228082220 0.039153700 H19 H 0.308053220 0.200105530 0.137695430 H20 H 0.237351920 0.384814550 0.156783720 N1 N 0.542417810 0.580059430 0.071186730 N2 N -0.020909810 0.491930820 0.915059060 N3 N 0.272784740 0.255242920 0.087442910 N4 N 0.411904050 0.235403680 0.604433340 O1 O -0.100066740 0.421808750 1.028929170 O2 O 0.652628940 0.539563910 -0.098653190 O3 O 0.233888110 0.313887110 0.028544680 O4 O 0.419781500 0.287377910 0.719322430 #END data_SH1_00325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.0891 _cell_length_b 11.5989 _cell_length_c 23.4992 _cell_angle_alpha 90.0 _cell_angle_beta 117.3875 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141195210 0.398404940 0.140163830 C2 C 0.124172750 0.300977580 0.090482360 C3 C 0.087316950 0.341422910 0.031134830 C4 C 0.067055120 0.268166090 -0.019802250 C5 C 0.082498970 0.151750760 -0.013998060 C6 C 0.119576980 0.110434800 0.045583670 C7 C 0.139780660 0.191032450 0.097814460 C8 C 0.110124580 0.498791440 0.102849340 C9 C 0.078716730 0.462552890 0.038705960 C10 C 0.047830420 0.538960010 -0.002876460 C11 C 0.046812610 0.654481910 0.017424590 C12 C 0.078318940 0.691570580 0.081911170 C13 C 0.110186410 0.607767170 0.123870300 C14 C 0.138525920 0.368878560 0.201964990 C15 C 0.183023090 0.377588940 0.256608080 C16 C 0.188384150 0.354772800 0.316713730 C17 C 0.149838050 0.322385770 0.325125140 C18 C 0.104948100 0.313449560 0.270352270 C19 C 0.101115820 0.338369230 0.208048070 C20 C 0.191963460 0.424948270 0.165354580 C21 C 0.215745140 0.411918260 0.234190110 C22 C 0.261537800 0.431514360 0.266598140 C23 C 0.285648980 0.464832920 0.232086100 C24 C 0.261940610 0.478119800 0.162803130 C25 C 0.213695300 0.456482010 0.130923420 C26 C 0.285617350 0.510408530 0.129840890 C27 C 0.333623580 0.532300250 0.160730130 C28 C 0.331989850 0.485732460 0.262426240 C29 C 0.067841300 0.282022940 0.279028360 C30 C 0.070988260 0.256888830 0.340647810 C31 C 0.153293270 0.298351200 0.384843660 C32 C 0.134269080 -0.002479990 0.050699300 C33 C 0.114585050 -0.083933350 -0.000745210 C34 C 0.063233710 0.073913300 -0.063988670 C35 C 0.077048520 0.803653340 0.101085680 C36 C 0.045583880 0.888252450 0.060015000 C37 C 0.016282840 0.735381280 -0.022646350 H1 H 0.039311080 0.296418220 -0.064897410 H2 H 0.167474780 0.161747190 0.142613900 H3 H 0.023875110 0.513897200 -0.051307060 H4 H 0.133940990 0.633875490 0.172138430 H5 H 0.221441320 0.360689130 0.358538580 H6 H 0.067904820 0.332140850 0.166642190 H7 H 0.280191720 0.422320510 0.318289820 H8 H 0.195448650 0.465978130 0.079267930 H9 H 0.185390830 0.302862720 0.428244150 H10 H 0.034282520 0.275127230 0.238583270 H11 H 0.268296850 0.520538110 0.078272500 H12 H 0.352339240 0.477897510 0.313874520 H13 H 0.387748360 0.532073810 0.251365440 H14 H 0.119299760 0.250629990 0.435266440 H15 H -0.006392670 0.902153470 -0.031944720 H16 H -0.008392740 0.715247990 -0.071433140 H17 H 0.100347320 0.832137500 0.148976490 H18 H 0.064135240 -0.091529200 -0.094050540 H19 H 0.035470820 0.097277270 -0.110056810 H20 H 0.161840050 -0.034101260 0.094828760 N1 N 0.116454760 0.268089480 0.391346870 N2 N 0.353802640 0.516951630 0.228751380 N3 N 0.078444950 -0.035104250 -0.057184240 N4 N 0.016090600 0.843469700 -0.002275850 O1 O 0.357949620 0.561051970 0.136772610 O2 O 0.040814760 0.228488350 0.354024630 O3 O 0.124666350 -0.184987880 -0.001757430 O4 O 0.041346880 0.988934040 0.071609450 #END data_SH1_00326 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3672 _cell_length_b 23.8336 _cell_length_c 13.1316 _cell_angle_alpha 90.0 _cell_angle_beta 60.8915 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240263900 0.047772730 0.735618460 C2 C 0.129262550 0.074635820 0.792383170 C3 C 0.078938140 0.069905530 0.917747820 C4 C -0.020900670 0.091190460 0.985724840 C5 C -0.074985360 0.118046370 0.932199600 C6 C -0.024833240 0.122964570 0.806077400 C7 C 0.080421470 0.099858050 0.738380540 C8 C 0.247944170 0.027198830 0.841951150 C9 C 0.151613390 0.040861660 0.948100590 C10 C 0.141571450 0.026263000 1.053578720 C11 C 0.226650410 -0.002486300 1.058166710 C12 C 0.323840380 -0.016376830 0.951690590 C13 C 0.330450700 -0.000078010 0.842801420 C14 C 0.254193870 0.000745840 0.649602470 C15 C 0.342115990 0.013313170 0.535562240 C16 C 0.368494910 -0.023227190 0.445452060 C17 C 0.308783730 -0.073751360 0.464700270 C18 C 0.220194810 -0.086681140 0.579246230 C19 C 0.195625960 -0.046809650 0.671250810 C20 C 0.329643920 0.088523240 0.658530260 C21 C 0.388314400 0.067063320 0.541027750 C22 C 0.471774250 0.096935990 0.457666580 C23 C 0.500508310 0.149335100 0.487368460 C24 C 0.441826010 0.171197560 0.605450720 C25 C 0.354575060 0.138113320 0.690050660 C26 C 0.470305880 0.221994390 0.633289240 C27 C 0.556872460 0.255507630 0.550293770 C28 C 0.584226060 0.181314250 0.406506730 C29 C 0.162889830 -0.135731200 0.596952290 C30 C 0.186144130 -0.175906670 0.506477630 C31 C 0.331989490 -0.112221420 0.376694100 C32 C -0.077917010 0.149048020 0.755123970 C33 C -0.182675440 0.172289430 0.821044870 C34 C -0.176092860 0.140323560 0.996738770 C35 C 0.405761440 -0.044223540 0.957110500 C36 C 0.400638080 -0.060782130 1.064638450 C37 C 0.220786800 -0.018261440 1.162479060 H1 H -0.060441310 0.088177840 1.080073270 H2 H 0.119067780 0.103141490 0.644199980 H3 H 0.070045090 0.036040380 1.134568090 H4 H 0.402328130 -0.010089500 0.762499700 H5 H 0.434171630 -0.014764920 0.358974030 H6 H 0.129817570 -0.055746440 0.757252870 H7 H 0.517115670 0.081739650 0.368784060 H8 H 0.309911630 0.153752890 0.778555470 H9 H 0.396589520 -0.105989500 0.288748550 H10 H 0.096816230 -0.145755030 0.681870440 H11 H 0.427152280 0.238643930 0.720914820 H12 H 0.632225300 0.168251230 0.316594550 H13 H 0.670917870 0.253614200 0.377080580 H14 H 0.292025270 -0.187356600 0.332309940 H15 H 0.297068320 -0.056668900 1.240999960 H16 H 0.151411110 -0.009619350 1.245946210 H17 H 0.478432380 -0.054760380 0.878381640 H18 H -0.299143450 0.181559120 0.992021790 H19 H -0.219370120 0.138537420 1.091104640 H20 H -0.041305280 0.152932100 0.661335070 N1 N 0.274474380 -0.159416180 0.397282250 N2 N 0.609486730 0.230464060 0.436872560 N3 N -0.225093820 0.165359100 0.944068440 N4 N 0.302054740 -0.045265750 1.164205250 O1 O 0.589053140 0.300652850 0.564756040 O2 O 0.141393660 -0.220283890 0.511847730 O3 O -0.236919460 0.196085560 0.785851650 O4 O 0.467435210 -0.085349040 1.079994850 #END data_SH1_00327 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4829 _cell_length_b 23.0897 _cell_length_c 16.6871 _cell_angle_alpha 90.0 _cell_angle_beta 44.9029 _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 0.380149160 0.827238060 0.634105850 C2 C 0.259509730 0.834391040 0.761995030 C3 C 0.195529050 0.779220460 0.812843660 C4 C 0.085441800 0.775732720 0.926655280 C5 C 0.034222910 0.826814960 0.994767610 C6 C 0.098096440 0.882492820 0.944180950 C7 C 0.213788730 0.883844350 0.823918460 C8 C 0.378217810 0.762096390 0.617361940 C9 C 0.268222590 0.734951320 0.724281670 C10 C 0.247956180 0.676766800 0.728669640 C11 C 0.335940800 0.643085470 0.627207290 C12 C 0.446859010 0.670109010 0.519288870 C13 C 0.463874030 0.731542530 0.519216670 C14 C 0.375554670 0.864923040 0.561298020 C15 C 0.488053980 0.902733550 0.489144390 C16 C 0.503370770 0.940151700 0.417020670 C17 C 0.407764530 0.941620610 0.413447980 C18 C 0.294289720 0.903689780 0.485815570 C19 C 0.282694350 0.865072910 0.560298950 C20 C 0.507307310 0.847550880 0.595790880 C21 C 0.568728470 0.892097550 0.510268420 C22 C 0.683724170 0.916376740 0.464245840 C23 C 0.742576250 0.897491730 0.501135630 C24 C 0.681324810 0.852676280 0.587174390 C25 C 0.560257010 0.828480470 0.632967940 C26 C 0.739135760 0.834707090 0.622309490 C27 C 0.859569000 0.858275540 0.577735700 C28 C 0.858848950 0.920563290 0.457488830 C29 C 0.202279010 0.905455840 0.481684730 C30 C 0.212139470 0.943590470 0.408133170 C31 C 0.418345580 0.978609210 0.342083950 C32 C 0.047674670 0.931701650 1.010911800 C33 C -0.067337950 0.931210150 1.130707820 C34 C -0.076866220 0.825803870 1.110324350 C35 C 0.531487130 0.637090970 0.421526880 C36 C 0.516143320 0.575913630 0.419926840 C37 C 0.320124760 0.584062350 0.626711170 H1 H 0.035557930 0.734818890 0.966904300 H2 H 0.262730110 0.924986240 0.784726290 H3 H 0.166081980 0.655337750 0.807904340 H4 H 0.546047990 0.752440260 0.439513270 H5 H 0.586983190 0.968998910 0.361963180 H6 H 0.198705200 0.836472220 0.614892200 H7 H 0.731826220 0.949904990 0.399891120 H8 H 0.513180570 0.795007660 0.697202370 H9 H 0.499630530 1.008327940 0.285311730 H10 H 0.117470370 0.877404580 0.535184990 H11 H 0.694354690 0.801382330 0.686296770 H12 H 0.911153870 0.954108050 0.393146970 H13 H 0.997173450 0.919123220 0.461354220 H14 H 0.335459410 1.006303580 0.287956840 H15 H 0.392074640 0.510237810 0.530411030 H16 H 0.240250880 0.560396090 0.703203540 H17 H 0.614340260 0.656777810 0.340770330 H18 H -0.204307280 0.873390040 1.256912070 H19 H -0.130634260 0.786241080 1.155014940 H20 H 0.094464390 0.973354800 0.974108200 N1 N 0.326928320 0.979068060 0.340485760 N2 N 0.911998040 0.901978780 0.493779340 N3 N -0.122883780 0.874532520 1.172328090 N4 N 0.404418840 0.553447970 0.529990820 O1 O 0.919288670 0.845899040 0.602093920 O2 O 0.137509610 0.948918050 0.397298640 O3 O -0.120431620 0.971602110 1.197696280 O4 O 0.584125930 0.542578080 0.339424970 #END data_SH1_00328 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.7028 _cell_length_b 8.6263 _cell_length_c 50.4761 _cell_angle_alpha 90.0 _cell_angle_beta 153.158 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.053467280 0.872777070 0.374941730 C2 C 0.112448410 0.749782650 0.381625660 C3 C 0.234309750 0.800050550 0.423857560 C4 C 0.303510830 0.707443490 0.436524470 C5 C 0.254730230 0.561142100 0.407831260 C6 C 0.132155130 0.509777330 0.365278460 C7 C 0.062993220 0.611616180 0.353489110 C8 C 0.154656030 0.998634560 0.417862920 C9 C 0.260158700 0.952426090 0.446049820 C10 C 0.361297930 1.048084990 0.486137590 C11 C 0.362013320 1.193534850 0.499941080 C12 C 0.256161210 1.240816720 0.471746420 C13 C 0.151907780 1.135873440 0.429828750 C14 C -0.073125860 0.931565580 0.311811460 C15 C -0.168784430 0.906101730 0.291454730 C16 C -0.289145420 0.950113950 0.236074960 C17 C -0.319633970 1.021224850 0.198586770 C18 C -0.223845120 1.047231890 0.218776840 C19 C -0.098486860 0.998746250 0.277484170 C20 C 0.019890690 0.811082000 0.388467060 C21 C -0.111828270 0.832320220 0.338392820 C22 C -0.161819680 0.785165000 0.341006730 C23 C -0.083262600 0.714971340 0.393386290 C24 C 0.049392620 0.693221290 0.443959280 C25 C 0.097463520 0.744911220 0.438971260 C26 C 0.124641960 0.625092900 0.494473050 C27 C 0.078498740 0.572916720 0.500256800 C28 C -0.128867420 0.665065010 0.398452800 C29 C -0.254369010 1.116205820 0.182118670 C30 C -0.378576410 1.165211200 0.123566900 C31 C -0.439861090 1.068071600 0.142154420 C32 C 0.085781540 0.367882100 0.337734560 C33 C 0.153223880 0.264980650 0.348893260 C34 C 0.320697310 0.462798750 0.418962000 C35 C 0.257811220 1.381922010 0.485434980 C36 C 0.360699490 1.487877710 0.527025680 C37 C 0.461859020 1.294858010 0.540159010 H1 H 0.395294020 0.742522120 0.468072440 H2 H -0.028587090 0.575226820 0.321883970 H3 H 0.441709820 1.016083970 0.507922190 H4 H 0.072135780 1.169190760 0.408363140 H5 H -0.362714340 0.932272780 0.219733620 H6 H -0.025827020 1.017199270 0.293291750 H7 H -0.260457170 0.799799600 0.304005570 H8 H 0.196174160 0.729651210 0.476249220 H9 H -0.516963650 1.053213270 0.123531690 H10 H -0.183777110 1.136098350 0.196718340 H11 H 0.223491770 0.608362880 0.532361410 H12 H -0.226424360 0.676673810 0.362972870 H13 H -0.087019710 0.563159210 0.451582670 H14 H -0.554192250 1.168628990 0.066571740 H15 H 0.533538970 1.504460670 0.581811220 H16 H 0.544538010 1.269064460 0.563217640 H17 H 0.179508610 1.418218710 0.464701510 H18 H 0.321479710 0.254517900 0.399742310 H19 H 0.412658860 0.491720110 0.449990420 H20 H -0.005338550 0.328551960 0.305995630 N1 N -0.465874440 1.134687400 0.107847090 N2 N -0.052817070 0.599388050 0.448260010 N3 N 0.272510900 0.325815330 0.391319940 N4 N 0.460011200 1.430951460 0.552302500 O1 O 0.135661290 0.511631810 0.542356190 O2 O -0.416261380 1.226831420 0.087499210 O3 O 0.121952000 0.137927590 0.327390280 O4 O 0.372483310 1.614583310 0.542487890 #END data_SH1_00329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.401 _cell_length_b 8.9126 _cell_length_c 30.3326 _cell_angle_alpha 90.0 _cell_angle_beta 124.5139 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.676248120 0.253435350 0.449522400 C2 C 0.612272820 0.132583210 0.418925560 C3 C 0.537013550 0.183881870 0.407627500 C4 C 0.471618320 0.093201940 0.380549190 C5 C 0.478143300 -0.052126790 0.363554510 C6 C 0.553694600 -0.104514190 0.374780760 C7 C 0.620792130 -0.004691920 0.403424570 C8 C 0.629484910 0.379206960 0.454489230 C9 C 0.547551590 0.334901530 0.429401110 C10 C 0.495177130 0.430816860 0.429223840 C11 C 0.521880870 0.574660030 0.453914680 C12 C 0.604257380 0.620021060 0.479243150 C13 C 0.657055790 0.514870510 0.478347550 C14 C 0.748063080 0.199097180 0.503678950 C15 C 0.820275790 0.215641070 0.505827590 C16 C 0.891600270 0.173745930 0.550731120 C17 C 0.894272530 0.113722750 0.595370730 C18 C 0.821835120 0.096754390 0.593497640 C19 C 0.748222230 0.142543150 0.545267370 C20 C 0.715167240 0.302826640 0.420985120 C21 C 0.800132320 0.279153120 0.455190550 C22 C 0.846569830 0.315726510 0.437528180 C23 C 0.810673770 0.377279600 0.385207460 C24 C 0.725198880 0.401424810 0.350557410 C25 C 0.678923740 0.361058510 0.371055260 C26 C 0.691034960 0.461087610 0.299952610 C27 C 0.736106490 0.501923530 0.278861380 C28 C 0.854793040 0.416270780 0.365283710 C29 C 0.825085010 0.038509720 0.636953680 C30 C 0.897768960 -0.007675830 0.685281130 C31 C 0.964790190 0.069550420 0.641812890 C32 C 0.559368050 -0.245467800 0.358147950 C33 C 0.493264830 -0.346369780 0.329604690 C34 C 0.413918150 -0.148537460 0.336028590 C35 C 0.629501990 0.759590950 0.503038280 C36 C 0.577840420 0.865721150 0.504329950 C37 C 0.471464040 0.676158550 0.454914710 H1 H 0.414414180 0.129086560 0.371565520 H2 H 0.677612720 -0.041859800 0.412149410 H3 H 0.433331690 0.400232850 0.410650590 H4 H 0.718701890 0.546760640 0.497041780 H5 H 0.946686730 0.185019820 0.553353200 H6 H 0.693597110 0.130699560 0.543144330 H7 H 0.910521830 0.299045230 0.462438440 H8 H 0.615090250 0.378291880 0.345778540 H9 H 1.021542040 0.078223480 0.646686500 H10 H 0.771519880 0.025424060 0.635972560 H11 H 0.627475250 0.479505690 0.273843710 H12 H 0.918775370 0.402113960 0.388335530 H13 H 0.852222010 0.502170760 0.301633010 H14 H 1.017465500 -0.018626290 0.717052870 H15 H 0.460862610 0.884360210 0.478976740 H16 H 0.409200770 0.651727580 0.437033680 H17 H 0.690685630 0.794451310 0.522000060 H18 H 0.374414600 -0.354531400 0.300385160 H19 H 0.355439070 -0.118737470 0.325965270 H20 H 0.615318120 -0.285541240 0.366296910 N1 N 0.965547500 0.013453000 0.683194420 N2 N 0.819448570 0.473945650 0.315903680 N3 N 0.421771000 -0.284651700 0.320527890 N4 N 0.498201810 0.810728310 0.478425080 O1 O 0.712599310 0.555091960 0.235133730 O2 O 0.907807870 -0.060256380 0.725889330 O3 O 0.491225190 -0.472437890 0.313038320 O4 O 0.593349040 0.991171690 0.524019140 #END data_SH1_00330 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6629 _cell_length_b 16.5085 _cell_length_c 24.9477 _cell_angle_alpha 90.0 _cell_angle_beta 93.0643 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231726000 0.220045600 0.429585490 C2 C 0.168790260 0.148837080 0.395510280 C3 C 0.192452670 0.073548430 0.424316800 C4 C 0.144724240 0.002197520 0.401184690 C5 C 0.071558940 0.002545740 0.348520930 C6 C 0.047348410 0.078088580 0.319285740 C7 C 0.099726940 0.151596660 0.345434740 C8 C 0.293850430 0.177378930 0.480920630 C9 C 0.269021780 0.091025880 0.476617780 C10 C 0.315893670 0.041270750 0.518107040 C11 C 0.389320230 0.075088650 0.565588650 C12 C 0.414696850 0.161944340 0.570205350 C13 C 0.363192310 0.211728710 0.525368360 C14 C 0.354983010 0.269436700 0.402132530 C15 C 0.307881980 0.353174980 0.397153300 C16 C 0.401249080 0.408013470 0.373724370 C17 C 0.545212790 0.382085970 0.354267060 C18 C 0.593384110 0.297904470 0.359143600 C19 C 0.490852980 0.242533250 0.384134010 C20 C 0.109245440 0.284527070 0.439769130 C21 C 0.157405640 0.362414930 0.420197700 C22 C 0.064845970 0.428671560 0.425239730 C23 C -0.079328780 0.420435770 0.449894660 C24 C -0.128560400 0.342236930 0.469688430 C25 C -0.026849080 0.274327050 0.463418500 C26 C -0.268424230 0.334923170 0.493496210 C27 C -0.371174660 0.401799070 0.500085620 C28 C -0.177547840 0.485428560 0.456032720 C29 C 0.733045610 0.273430300 0.340170100 C30 C 0.836589740 0.327641490 0.315184810 C31 C 0.644218380 0.434974630 0.330229830 C32 C -0.023614990 0.077748610 0.268299400 C33 C -0.076500400 0.005216340 0.241626810 C34 C 0.020993120 -0.067854110 0.323184570 C35 C 0.485907720 0.194073790 0.616369430 C36 C 0.537945750 0.145502880 0.661396110 C37 C 0.439071250 0.027594930 0.608791910 H1 H 0.161142660 -0.055165420 0.421973920 H2 H 0.082635360 0.208510230 0.324242070 H3 H 0.298592680 -0.023785030 0.515877130 H4 H 0.381152080 0.276635600 0.528091370 H5 H 0.368532440 0.471250770 0.369497800 H6 H 0.524854520 0.179513160 0.388113610 H7 H 0.098362910 0.487841020 0.410870150 H8 H -0.061651530 0.215538360 0.477947460 H9 H 0.617616720 0.498710280 0.324940940 H10 H 0.769988580 0.210918900 0.343605480 H11 H -0.306154640 0.276997000 0.508362220 H12 H -0.150131420 0.545842980 0.442460830 H13 H -0.383753120 0.523856980 0.483700010 H14 H 0.850762770 0.448067830 0.294735040 H15 H 0.543893770 0.025798330 0.684415450 H16 H 0.424884870 -0.037624600 0.608811810 H17 H 0.505347110 0.258635370 0.620214780 H18 H -0.084146520 -0.117591360 0.255364800 H19 H 0.034298700 -0.126796920 0.341985640 H20 H -0.042194960 0.133637240 0.246194070 N1 N 0.778964460 0.408912670 0.312292100 N2 N -0.312522170 0.475924800 0.479375920 N3 N -0.047469590 -0.065735400 0.273616190 N4 N 0.507799630 0.061043870 0.652966350 O1 O -0.496539370 0.402568740 0.520318040 O2 O 0.961847340 0.313022090 0.297047820 O3 O -0.140192280 -0.002415420 0.197021040 O4 O 0.601753280 0.166980270 0.703896080 #END data_SH1_00331 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.5186 _cell_length_b 9.4177 _cell_length_c 29.6982 _cell_angle_alpha 90.0 _cell_angle_beta 121.1203 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186735350 0.910360660 0.369526890 C2 C 0.157952720 1.022927150 0.326221600 C3 C 0.149803120 0.969229710 0.277206350 C4 C 0.124751970 1.052687460 0.233267460 C5 C 0.106746740 1.192872010 0.236113110 C6 C 0.114807410 1.247633980 0.285309620 C7 C 0.141406270 1.155480130 0.330459820 C8 C 0.194150920 0.786664790 0.340006600 C9 C 0.171964970 0.824555170 0.285646360 C10 C 0.174294370 0.729257760 0.252135790 C11 C 0.198717300 0.592420910 0.271142560 C12 C 0.221132210 0.553540560 0.325804980 C13 C 0.217665930 0.657746200 0.359502600 C14 C 0.242808160 0.961033700 0.417123220 C15 C 0.240361480 0.951518960 0.464469280 C16 C 0.286060720 0.991592680 0.511653150 C17 C 0.336086380 1.042748640 0.513843000 C18 C 0.338857990 1.052608750 0.466352470 C19 C 0.289571480 1.009085250 0.417636080 C20 C 0.152018160 0.870843970 0.394752860 C21 C 0.184766870 0.896297560 0.450770960 C22 C 0.161774650 0.868146340 0.481030620 C23 C 0.105347310 0.813599220 0.456992170 C24 C 0.072132850 0.787712480 0.400635640 C25 C 0.098302970 0.819093820 0.370510400 C26 C 0.017518950 0.734882130 0.377749070 C27 C -0.009237350 0.703027510 0.407079580 C28 C 0.079968190 0.783251740 0.485710110 C29 C 0.387513480 1.102289060 0.468909320 C30 C 0.436971990 1.146092590 0.517017780 C31 C 0.383570130 1.084702800 0.560513470 C32 C 0.097220150 1.383559710 0.287638630 C33 C 0.070678410 1.476809340 0.243132070 C34 C 0.081173870 1.281909600 0.192887200 C35 C 0.244692390 0.420730950 0.343808840 C36 C 0.248516540 0.315648350 0.310869150 C37 C 0.202178380 0.491865390 0.238975920 H1 H 0.118145200 1.014861470 0.195980290 H2 H 0.147761710 1.194519030 0.367481710 H3 H 0.157926620 0.755108240 0.211131720 H4 H 0.234169310 0.630627480 0.400388550 H5 H 0.285299980 0.985479060 0.547780030 H6 H 0.290862550 1.015713250 0.381816340 H7 H 0.185484240 0.886338650 0.523186420 H8 H 0.074173050 0.800437900 0.328428820 H9 H 0.385229360 1.080901830 0.597754000 H10 H 0.390017250 1.110036270 0.433795660 H11 H -0.007565160 0.715239140 0.335838570 H12 H 0.101585710 0.799302700 0.527867440 H13 H 0.008554370 0.710122440 0.483399670 H14 H 0.464644100 1.162916680 0.595773750 H15 H 0.227737510 0.290959390 0.234074440 H16 H 0.186551770 0.511771640 0.197758330 H17 H 0.261496330 0.390728380 0.384420020 H18 H 0.045964070 1.477795130 0.164838020 H19 H 0.073504270 1.249863570 0.154700380 H20 H 0.103017930 1.425343340 0.324058710 N1 N 0.430060330 1.132402730 0.561416400 N2 N 0.026811290 0.732036160 0.462061850 N3 N 0.064660450 1.413305970 0.196698600 N4 N 0.225370390 0.363952330 0.257912560 O1 O -0.056834220 0.656384640 0.391244450 O2 O 0.481967710 1.191392040 0.523995580 O3 O 0.053530230 1.597970040 0.240533520 O4 O 0.268269810 0.195858770 0.322325350 #END data_SH1_00332 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.2044 _cell_length_b 27.1671 _cell_length_c 25.5081 _cell_angle_alpha 90.0 _cell_angle_beta 95.6557 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247855340 1.105421100 0.879280490 C2 C 0.373032160 1.077378010 0.899703760 C3 C 0.352459710 1.024965110 0.893873250 C4 C 0.451907550 0.992999600 0.909682730 C5 C 0.575886890 1.011684460 0.931936280 C6 C 0.597314580 1.064390880 0.937925040 C7 C 0.489403770 1.096509590 0.920653390 C8 C 0.153616850 1.063426210 0.861168490 C9 C 0.218107500 1.016421940 0.870273620 C10 C 0.151556920 0.973901640 0.856922670 C11 C 0.018290530 0.976231030 0.833982390 C12 C -0.047257590 1.023407440 0.824702490 C13 C 0.027159970 1.067119040 0.839471260 C14 C 0.195101800 1.138750540 0.920950000 C15 C 0.187672580 1.189118760 0.902716630 C16 C 0.143036860 1.225083670 0.933893680 C17 C 0.103899450 1.212589580 0.984444650 C18 C 0.111098510 1.161973130 1.003056370 C19 C 0.158822160 1.125462890 0.968715230 C20 C 0.269706590 1.142132030 0.835299110 C21 C 0.233360220 1.191189760 0.850270380 C22 C 0.245178760 1.229715120 0.816647090 C23 C 0.293548800 1.221190370 0.766782440 C24 C 0.330319510 1.171915210 0.751445140 C25 C 0.316001560 1.132589930 0.788275950 C26 C 0.377074140 1.164063470 0.703062210 C27 C 0.392010770 1.202729560 0.665897770 C28 C 0.307540080 1.258806930 0.731232970 C29 C 0.072941050 1.150268230 1.052077980 C30 C 0.025213200 1.186091030 1.086800790 C31 C 0.057961990 1.247486490 1.017613080 C32 C 0.717760060 1.082099670 0.959531270 C33 C 0.826286820 1.050712770 0.976944070 C34 C 0.679922750 0.981026580 0.948602860 C35 C -0.176345710 1.025251170 0.802458740 C36 C -0.251977090 0.982154590 0.787508440 C37 C -0.053726420 0.934379420 0.819715880 H1 H 0.438965010 0.953472580 0.905730930 H2 H 0.503588560 1.135926160 0.924810590 H3 H 0.197757890 0.938134940 0.863353460 H4 H -0.020113320 1.102628830 0.832845640 H5 H 0.136517870 1.263190050 0.921116910 H6 H 0.164880100 1.087522650 0.981937280 H7 H 0.218550010 1.266909430 0.826955000 H8 H 0.342926960 1.095596410 0.777507290 H9 H 0.049342250 1.286044270 1.006943580 H10 H 0.077904710 1.112708230 1.066302180 H11 H 0.404718100 1.127532760 0.691263910 H12 H 0.282537910 1.296622130 0.739398980 H13 H 0.363262790 1.277499260 0.658803190 H14 H -0.011713640 1.260488620 1.089004420 H15 H -0.230965320 0.906818960 0.787879460 H16 H -0.012740520 0.897730270 0.825213430 H17 H -0.226045170 1.060173090 0.795386020 H18 H 0.871145120 0.976892490 0.981501890 H19 H 0.672664960 0.941310050 0.945624870 H20 H 0.734739620 1.121260690 0.964162140 N1 N 0.021807910 1.234687760 1.064965420 N2 N 0.353319350 1.249725940 0.684597260 N3 N 0.795481460 0.999619090 0.969399940 N4 N -0.178950740 0.937663100 0.798201910 O1 O 0.431953700 1.200197570 0.622367770 O2 O -0.010956240 1.180106270 1.130612750 O3 O 0.936279900 1.062085100 0.996463210 O4 O -0.365730310 0.979299720 0.767717490 #END data_SH1_00333 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9779 _cell_length_b 31.8104 _cell_length_c 14.4638 _cell_angle_alpha 90.0 _cell_angle_beta 47.1421 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171496560 0.866603420 0.288146210 C2 C 0.160261970 0.847082660 0.394989090 C3 C 0.139999690 0.802769340 0.406307110 C4 C 0.127311730 0.779189190 0.496103560 C5 C 0.134182270 0.798576390 0.578415890 C6 C 0.154559630 0.843160130 0.567577460 C7 C 0.167340710 0.866606440 0.471428450 C8 C 0.155483900 0.828706950 0.239672500 C9 C 0.137079890 0.791516600 0.311196340 C10 C 0.120787890 0.754033310 0.283474540 C11 C 0.122080630 0.751875050 0.183661030 C12 C 0.140553540 0.789176460 0.111268520 C13 C 0.157274900 0.827895830 0.144221600 C14 C 0.105489600 0.903101770 0.331891980 C15 C 0.155706510 0.940838410 0.262237040 C16 C 0.109946550 0.977264990 0.286397050 C17 C 0.012485310 0.977778380 0.380626780 C18 C -0.038514600 0.939917690 0.451103430 C19 C 0.012913720 0.902361350 0.422083400 C20 C 0.264762680 0.887523980 0.186042720 C21 C 0.253235160 0.931300060 0.172931570 C22 C 0.327979380 0.955942750 0.086750380 C23 C 0.417260980 0.938196850 0.010002450 C24 C 0.429392060 0.894162470 0.022669320 C25 C 0.348456110 0.869546530 0.114827460 C26 C 0.516163730 0.877290810 -0.052116980 C27 C 0.597502610 0.901290030 -0.144315570 C28 C 0.495272430 0.961674680 -0.078680150 C29 C -0.132895200 0.940755610 0.542158290 C30 C -0.185250700 0.977825350 0.572355960 C31 C -0.037311490 1.013749220 0.408934730 C32 C 0.161052400 0.861626440 0.647780780 C33 C 0.148548640 0.838809560 0.744020870 C34 C 0.121976490 0.776228640 0.670960190 C35 C 0.141653490 0.786741000 0.014783680 C36 C 0.125171490 0.748497190 -0.019375890 C37 C 0.106062980 0.714781010 0.151555920 H1 H 0.112022560 0.745849700 0.506543820 H2 H 0.182590750 0.899891150 0.461954310 H3 H 0.106793870 0.725645700 0.335771400 H4 H 0.171169670 0.856036720 0.091264670 H5 H 0.146060930 1.006033180 0.235403840 H6 H -0.023964740 0.873825990 0.473697080 H7 H 0.321165470 0.988908910 0.075066080 H8 H 0.356181640 0.836647670 0.125577760 H9 H -0.004943980 1.043342790 0.361108580 H10 H -0.171505960 0.912749780 0.595142560 H11 H 0.525948100 0.844553630 -0.043440470 H12 H 0.492621200 0.994694700 -0.094423810 H13 H 0.635180180 0.961592830 -0.214301130 H14 H -0.164887900 1.039815560 0.518175530 H15 H 0.095889840 0.686360780 0.034341120 H16 H 0.091731320 0.685498960 0.200453400 H17 H 0.155330810 0.814316870 -0.039675460 H18 H 0.119787910 0.778669210 0.814615980 H19 H 0.106598590 0.742905920 0.685702150 H20 H 0.176192700 0.894784470 0.640507630 N1 N -0.128967650 1.013324550 0.498050800 N2 N 0.578414350 0.944161400 -0.149588340 N3 N 0.128830340 0.795280580 0.747093910 N4 N 0.107711110 0.713664270 0.057200060 O1 O 0.677061400 0.889858160 -0.215122530 O2 O -0.268121180 0.982275300 0.650267010 O3 O 0.152623130 0.851672520 0.819687000 O4 O 0.124396350 0.742618780 -0.102120770 #END data_SH1_00334 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 39.3932 _cell_length_b 29.1003 _cell_length_c 8.5227 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.420978820 0.129268360 0.759910520 C2 C 0.435036100 0.097264510 0.632548370 C3 C 0.432220270 0.049891450 0.681601230 C4 C 0.443305100 0.015524990 0.585195600 C5 C 0.457646180 0.026711400 0.436142500 C6 C 0.460560860 0.074313500 0.385979490 C7 C 0.448506480 0.109234840 0.491853480 C8 C 0.409837380 0.095112650 0.886917030 C9 C 0.416788200 0.048573470 0.837355000 C10 C 0.408804690 0.012579160 0.933389410 C11 C 0.393593060 0.021243830 1.082556410 C12 C 0.386523260 0.067993600 1.133226510 C13 C 0.395420350 0.104703170 1.027732980 C14 C 0.446989130 0.164542410 0.818419880 C15 C 0.434276990 0.210648170 0.795970940 C16 C 0.453511960 0.247487970 0.840265190 C17 C 0.486150530 0.240133160 0.908680280 C18 C 0.499110090 0.193826310 0.931645500 C19 C 0.477859440 0.156188390 0.882987200 C20 C 0.392052330 0.160154050 0.701712830 C21 C 0.400637790 0.207961170 0.724501830 C22 C 0.378309570 0.241482250 0.680485700 C23 C 0.346541200 0.228984790 0.612023230 C24 C 0.337725730 0.180939410 0.588728260 C25 C 0.362124980 0.146945940 0.637108040 C26 C 0.306892820 0.169209910 0.522297970 C27 C 0.282293390 0.202548540 0.473416480 C28 C 0.322997810 0.261472270 0.565296490 C29 C 0.530752750 0.187084190 0.998023680 C30 C 0.552262010 0.224103920 1.047154750 C31 C 0.506682950 0.276139340 0.955677740 C32 C 0.474493250 0.084771960 0.241395590 C33 C 0.486626390 0.050496110 0.134466850 C34 C 0.469271590 -0.006672050 0.333919240 C35 C 0.371781800 0.076005540 1.277918670 C36 C 0.362752470 0.039923050 1.384478510 C37 C 0.384991020 -0.013866020 1.184426940 H1 H 0.441475900 -0.020326950 0.619287660 H2 H 0.450473740 0.144923940 0.456413270 H3 H 0.413764860 -0.022693290 0.898915050 H4 H 0.390336450 0.139790990 1.063544100 H5 H 0.444546530 0.282459390 0.824661760 H6 H 0.487106740 0.121413140 0.899190790 H7 H 0.384150750 0.277635910 0.696340230 H8 H 0.355984480 0.110942750 0.620656910 H9 H 0.499058140 0.311726030 0.942988310 H10 H 0.540634150 0.152759390 1.015641710 H11 H 0.300083310 0.133552820 0.504440670 H12 H 0.327454220 0.298023620 0.578243320 H13 H 0.276216920 0.272758510 0.467288190 H14 H 0.552149300 0.294790100 1.053792960 H15 H 0.364490530 -0.030640950 1.397933820 H16 H 0.389351610 -0.049697810 1.156272120 H17 H 0.366414010 0.110669240 1.316755620 H18 H 0.491102270 -0.019834960 0.120276910 H19 H 0.468089930 -0.042976840 0.361692470 H20 H 0.476778690 0.120088620 0.202929580 N1 N 0.537278700 0.268212630 1.019719680 N2 N 0.293309360 0.248732880 0.501188900 N3 N 0.482651600 0.004840900 0.194410670 N4 N 0.370703480 -0.004713880 1.324050650 O1 O 0.254460260 0.196289290 0.413861070 O2 O 0.580450330 0.222317440 1.106653800 O3 O 0.499304690 0.055616560 0.004795980 O4 O 0.349725520 0.042848610 1.514192790 #END data_SH1_00335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.9293 _cell_length_b 27.3767 _cell_length_c 14.6581 _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 0.696238540 0.124850180 0.336906530 C2 C 0.687687430 0.148649490 0.242764190 C3 C 0.670178950 0.199908830 0.252344280 C4 C 0.660166900 0.228187330 0.176548850 C5 C 0.667095190 0.206805000 0.088102340 C6 C 0.684709190 0.155239470 0.077930410 C7 C 0.694728810 0.127039540 0.159913670 C8 C 0.681741890 0.167991030 0.401259400 C9 C 0.666543160 0.211753160 0.349395950 C10 C 0.652041810 0.254665710 0.393513540 C11 C 0.652019030 0.255961520 0.490897190 C12 C 0.667267780 0.212060870 0.543548950 C13 C 0.682203510 0.167784700 0.493816710 C14 C 0.642864540 0.081845080 0.352207830 C15 C 0.684388660 0.038026100 0.373141070 C16 C 0.647542640 -0.004784730 0.389270880 C17 C 0.567986130 -0.005915420 0.385322180 C18 C 0.525820980 0.038044170 0.364299900 C19 C 0.567278720 0.082206060 0.347843290 C20 C 0.772670330 0.100913540 0.351372420 C21 C 0.763873470 0.049701870 0.372626270 C22 C 0.825237110 0.021315640 0.388117320 C23 C 0.897874320 0.042536450 0.383163100 C24 C 0.907160240 0.094053150 0.361809220 C25 C 0.840742160 0.122374230 0.346076930 C26 C 0.977760840 0.114238950 0.357168620 C27 C 1.044499310 0.086640740 0.372603860 C28 C 0.961889110 0.015529310 0.398195890 C29 C 0.448783880 0.036550990 0.360652530 C30 C 0.406562500 -0.007047280 0.376818990 C31 C 0.527837980 -0.048216000 0.401070890 C32 C 0.691284810 0.134894180 -0.008044230 C33 C 0.681507840 0.162368930 -0.090402420 C34 C 0.657535030 0.233694360 0.009093820 C35 C 0.667115110 0.213716470 0.637839320 C36 C 0.652373990 0.257429530 0.688519030 C37 C 0.637706130 0.298372550 0.539068230 H1 H 0.646977560 0.266775750 0.181898440 H2 H 0.707894880 0.088526020 0.153649630 H3 H 0.640460930 0.288042120 0.356143080 H4 H 0.693690540 0.134684980 0.531941330 H5 H 0.677428340 -0.038201510 0.405130580 H6 H 0.536772610 0.115346720 0.332057750 H7 H 0.820136710 -0.017239820 0.404203520 H8 H 0.846587580 0.160855890 0.330075940 H9 H 0.554676360 -0.082617670 0.417187530 H10 H 0.416870830 0.069063310 0.345070690 H11 H 0.985289420 0.152543040 0.341324410 H12 H 0.960187780 -0.023066320 0.414481160 H13 H 1.076103520 0.016387080 0.404178610 H14 H 0.424054700 -0.079367460 0.408534520 H15 H 0.627502140 0.329758330 0.665414840 H16 H 0.625792690 0.332740000 0.505404450 H17 H 0.678395390 0.181250700 0.677672880 H18 H 0.657283490 0.232596900 -0.130731620 H19 H 0.644317850 0.272314920 0.010280430 H20 H 0.704380780 0.096553090 -0.016372750 N1 N 0.453007330 -0.048219070 0.396911030 N2 N 1.029517510 0.036445040 0.393077860 N3 N 0.664377960 0.212624810 -0.073225970 N4 N 0.638055080 0.298532230 0.630691320 O1 O 1.109287880 0.100431320 0.370352130 O2 O 0.338972710 -0.012697840 0.375440580 O3 O 0.685925760 0.148434030 -0.169409950 O4 O 0.650747460 0.263221460 0.771142860 #END data_SH1_00336 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 15.5014 _cell_length_b 14.8214 _cell_length_c 13.4964 _cell_angle_alpha 90.0 _cell_angle_beta 145.5519 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.898946580 0.190943410 0.206543070 C2 C 0.822858850 0.182943890 0.236421710 C3 C 0.842035350 0.092839400 0.293492850 C4 C 0.782707890 0.070953720 0.327746040 C5 C 0.701884070 0.137514730 0.306807790 C6 C 0.682137590 0.228342730 0.249420610 C7 C 0.746829500 0.247976260 0.215059380 C8 C 0.963607950 0.095790290 0.252640500 C9 C 0.928229340 0.039473910 0.303435540 C10 C 0.975404270 -0.048345840 0.349978860 C11 C 1.059637930 -0.083959460 0.348098330 C12 C 1.095665310 -0.027679420 0.297119540 C13 C 1.043345530 0.064372020 0.249224670 C14 C 0.788488790 0.220011870 0.019800780 C15 C 0.841598120 0.301979090 0.023552320 C16 C 0.759762590 0.339809260 -0.129396720 C17 C 0.621870320 0.297915150 -0.292415130 C18 C 0.567718980 0.215405590 -0.297206310 C19 C 0.658085770 0.178267420 -0.132452660 C20 C 1.020827260 0.265043330 0.317327690 C21 C 0.983864200 0.329555410 0.205738030 C22 C 1.077805910 0.401461780 0.277890690 C23 C 1.212297300 0.412383430 0.463705060 C24 C 1.250236660 0.347724670 0.576842670 C25 C 1.147547800 0.273143270 0.494344730 C26 C 1.380759770 0.358939840 0.756641790 C27 C 1.484302460 0.432720460 0.841112140 C28 C 1.311386930 0.483877340 0.543747710 C29 C 0.434030300 0.175374790 -0.455792060 C30 C 0.342576960 0.211336170 -0.621057980 C31 C 0.534564740 0.333245610 -0.451110900 C32 C 0.603651760 0.292294380 0.229542210 C33 C 0.538475450 0.274015480 0.263096150 C34 C 0.639474130 0.119078880 0.339595430 C35 C 1.177319950 -0.062837120 0.295761190 C36 C 1.230332780 -0.154261220 0.342988440 C37 C 1.110199350 -0.172321250 0.393939800 H1 H 0.795537160 0.003761070 0.370771730 H2 H 0.733238410 0.315359450 0.172161660 H3 H 0.950307640 -0.092046050 0.388647260 H4 H 1.069147290 0.107343400 0.210835490 H5 H 0.797183800 0.401347830 -0.130138560 H6 H 0.619468340 0.116766870 -0.133471260 H7 H 1.052607460 0.450861570 0.196958760 H8 H 1.174012290 0.224245760 0.576648180 H9 H 0.566311080 0.394450990 -0.459821820 H10 H 0.392728710 0.113951460 -0.460808400 H11 H 1.410045440 0.311205600 0.842025680 H12 H 1.292036200 0.535189320 0.469619090 H13 H 1.509015490 0.545062050 0.776381850 H14 H 0.342078870 0.318755050 -0.718124590 H15 H 1.225804210 -0.268839210 0.424753590 H16 H 1.088493900 -0.218977200 0.433572410 H17 H 1.204734970 -0.021524210 0.258029340 H18 H 0.518653620 0.168908210 0.343103470 H19 H 0.648723170 0.053261020 0.382801920 H20 H 0.588313980 0.360092790 0.186903860 N1 N 0.405318230 0.292403280 -0.602503630 N2 N 1.437084950 0.492482950 0.718870890 N3 N 0.563991000 0.183004950 0.318788220 N4 N 1.189237530 -0.204029430 0.390999630 O1 O 1.602066010 0.449419990 0.997440610 O2 O 0.223419750 0.182096580 -0.768144460 O3 O 0.467373130 0.324723020 0.250171660 O4 O 1.302798040 -0.192425040 0.346646220 #END data_SH1_00337 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.736 _cell_length_b 12.5098 _cell_length_c 23.4136 _cell_angle_alpha 90.0 _cell_angle_beta 64.1208 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334400520 0.555327390 0.146271420 C2 C 0.370447670 0.463272910 0.107739200 C3 C 0.405679470 0.498958710 0.044417480 C4 C 0.441306190 0.429312400 0.001971380 C5 C 0.443469870 0.321378140 0.020556780 C6 C 0.408135590 0.284891140 0.084208620 C7 C 0.371333060 0.361395920 0.127132980 C8 C 0.352809860 0.647378920 0.098191880 C9 C 0.394881860 0.611694670 0.038572500 C10 C 0.417168350 0.681340920 -0.011093830 C11 C 0.398660510 0.789271080 -0.003694590 C12 C 0.356330390 0.825755720 0.056170980 C13 C 0.334173870 0.749252340 0.107021680 C14 C 0.274426770 0.530528010 0.171860440 C15 C 0.248479910 0.540086550 0.240204890 C16 C 0.194750100 0.521302890 0.272855830 C17 C 0.164520250 0.492273620 0.239083140 C18 C 0.190362910 0.482507040 0.170296180 C19 C 0.247054780 0.503125020 0.138134000 C20 C 0.339924690 0.580107320 0.207298250 C21 C 0.288586850 0.570441860 0.261905050 C22 C 0.284411410 0.589160620 0.321369860 C23 C 0.330976390 0.618229630 0.329151030 C24 C 0.382779650 0.628113690 0.274411640 C25 C 0.385038300 0.607565200 0.212794630 C26 C 0.427628090 0.656298730 0.282476020 C27 C 0.426167630 0.677046120 0.343407980 C28 C 0.329072620 0.638062890 0.388207550 C29 C 0.160714740 0.454354640 0.138048520 C30 C 0.104274080 0.433521430 0.169229700 C31 C 0.110055280 0.472376770 0.269697730 C32 C 0.410554000 0.180186230 0.101720410 C33 C 0.446904400 0.102911640 0.059667960 C34 C 0.478727860 0.247507690 -0.020451210 C35 C 0.338703510 0.930456180 0.062835850 C36 C 0.360261900 1.007726660 0.012777330 C37 C 0.419773820 0.863137200 -0.052357500 H1 H 0.468200550 0.454124780 -0.045870560 H2 H 0.344677980 0.335614620 0.174799150 H3 H 0.448819990 0.656532770 -0.056361200 H4 H 0.302571210 0.775026360 0.152011270 H5 H 0.174310830 0.527940120 0.324190520 H6 H 0.267008890 0.496218260 0.086840420 H7 H 0.246319090 0.582436810 0.363152420 H8 H 0.423331910 0.614563830 0.171425860 H9 H 0.087571790 0.477792320 0.320814860 H10 H 0.179559660 0.446874390 0.086853780 H11 H 0.466374460 0.663872520 0.242050750 H12 H 0.292190230 0.632560270 0.431533430 H13 H 0.371754870 0.679629430 0.437566080 H14 H 0.042736150 0.430773510 0.259532470 H15 H 0.417285220 1.017728810 -0.079968550 H16 H 0.451399960 0.842896060 -0.098526910 H17 H 0.307220080 0.958424730 0.107190940 H18 H 0.505846070 0.092906520 -0.032041060 H19 H 0.506477290 0.267749540 -0.068718620 H20 H 0.384435320 0.152214270 0.148978380 N1 N 0.082616510 0.445210880 0.236720610 N2 N 0.373517560 0.665258740 0.394128190 N3 N 0.479892940 0.146475620 -0.001692040 N4 N 0.401595930 0.964165820 -0.044065470 O1 O 0.462877590 0.702309570 0.356213870 O2 O 0.074188190 0.408249570 0.145891630 O3 O 0.452579410 0.009027810 0.069798360 O4 O 0.347959370 1.101598920 0.013176830 #END data_SH1_00338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.0979 _cell_length_b 27.1187 _cell_length_c 18.7039 _cell_angle_alpha 90.0 _cell_angle_beta 137.4345 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211190980 0.896091390 0.843148810 C2 C 0.177057230 0.862236390 0.875091860 C3 C 0.161673110 0.812933250 0.835489250 C4 C 0.130981480 0.776717290 0.855025520 C5 C 0.114262340 0.787892330 0.914639900 C6 C 0.129595900 0.837430470 0.954756030 C7 C 0.161963670 0.874257240 0.932017740 C8 C 0.213651300 0.860856810 0.781079770 C9 C 0.184086760 0.812087550 0.777928560 C10 C 0.181092030 0.774826940 0.726348950 C11 C 0.207302310 0.784383360 0.675762200 C12 C 0.237130390 0.833376410 0.678603800 C13 C 0.239056780 0.871352690 0.733962500 C14 C 0.147881440 0.941049750 0.778671110 C15 C 0.201038470 0.986047740 0.830925480 C16 C 0.157993830 1.030664170 0.786774340 C17 C 0.060447940 1.032507510 0.688961520 C18 C 0.006499100 0.987370160 0.635911700 C19 C 0.055130780 0.941315400 0.685702890 C20 C 0.306180010 0.920221570 0.937776980 C21 C 0.297969520 0.973294050 0.928353590 C22 C 0.374689970 1.002153720 1.004584300 C23 C 0.462737430 0.979579370 1.093333570 C24 C 0.471533150 0.926187320 1.103348960 C25 C 0.388618360 0.897439240 1.020897320 C26 C 0.557130840 0.904699940 1.189628110 C27 C 0.640400100 0.932696350 1.272458170 C28 C 0.542635380 1.006987160 1.172797700 C29 C -0.087935710 0.989568100 0.541203550 C30 C -0.137534910 1.035045120 0.490462140 C31 C 0.013331610 1.076626000 0.640725330 C32 C 0.113179240 0.847861510 1.012395940 C33 C 0.080958750 0.811705670 1.035811660 C34 C 0.083166990 0.752684200 0.936744600 C35 C 0.262375340 0.842235200 0.629360750 C36 C 0.260903430 0.804917660 0.573896920 C37 C 0.205592730 0.748066330 0.622452170 H1 H 0.118889290 0.739394420 0.826162050 H2 H 0.173786810 0.911404730 0.961305240 H3 H 0.159143710 0.737874630 0.722832210 H4 H 0.261111520 0.908117020 0.736903890 H5 H 0.196345540 1.064994570 0.824436240 H6 H 0.016029540 0.907275050 0.647289880 H7 H 0.370376410 1.042097260 0.999362060 H8 H 0.393852990 0.857567150 1.027031440 H9 H 0.047996660 1.112002360 0.674661930 H10 H -0.128727230 0.956191610 0.501069490 H11 H 0.564436080 0.864996000 1.197843460 H12 H 0.542492030 1.046942690 1.171760680 H13 H 0.682711640 1.005131730 1.313248200 H14 H -0.112419150 1.109743960 0.513927380 H15 H 0.229157800 0.731276650 0.536699180 H16 H 0.184300000 0.710552530 0.616360580 H17 H 0.284678850 0.878566600 0.631004220 H18 H 0.045237800 0.738213420 1.008832400 H19 H 0.069925030 0.714866770 0.909985800 H20 H 0.124373940 0.884610020 1.042617770 N1 N -0.078472060 1.077262910 0.548691610 N2 N 0.624549350 0.984769300 1.255402640 N3 N 0.068009840 0.764233280 0.993013840 N4 N 0.230634050 0.758098410 0.575584910 O1 O 0.719189030 0.917876120 1.351765090 O2 O -0.220175730 1.041463060 0.407497620 O3 O 0.064206260 0.816612410 1.085562890 O4 O 0.281491960 0.808414710 0.527798780 #END data_SH1_00339 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.5118 _cell_length_b 31.2885 _cell_length_c 9.5449 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601564340 0.909122950 0.275011030 C2 C 0.553037450 0.917454410 0.184178670 C3 C 0.529419220 0.957871010 0.221269100 C4 C 0.485496620 0.971586330 0.152875970 C5 C 0.463168290 0.945787660 0.044866010 C6 C 0.486725440 0.905073560 0.006963910 C7 C 0.532967450 0.892074690 0.082169080 C8 C 0.603131250 0.949095080 0.367922750 C9 C 0.560095200 0.977247050 0.333775160 C10 C 0.554076060 1.014902790 0.404386020 C11 C 0.590490000 1.026205400 0.511783740 C12 C 0.633899740 0.998030260 0.546724470 C13 C 0.638501220 0.958730820 0.469263690 C14 C 0.598310020 0.867349440 0.358627350 C15 C 0.641989160 0.839889120 0.324265900 C16 C 0.646726470 0.800868170 0.387190540 C17 C 0.608346750 0.787462440 0.486818170 C18 C 0.564281070 0.814931570 0.521929940 C19 C 0.561080460 0.855726070 0.452709160 C20 C 0.651775440 0.902590730 0.189277600 C21 C 0.674726930 0.861467860 0.220563280 C22 C 0.719913980 0.849107460 0.155352150 C23 C 0.744213260 0.877013710 0.056392780 C24 C 0.721339850 0.918450530 0.024378860 C25 C 0.673715620 0.929965740 0.095930710 C26 C 0.745187470 0.945231650 -0.071644630 C27 C 0.792580860 0.934326960 -0.143891420 C28 C 0.789957480 0.866138760 -0.012692910 C29 C 0.527331500 0.801642070 0.618568490 C30 C 0.529854740 0.761163780 0.688508440 C31 C 0.611201780 0.748319450 0.553678280 C32 C 0.464783350 0.880332410 -0.097788240 C33 C 0.418782400 0.892733540 -0.173775270 C34 C 0.418755870 0.958093600 -0.027756190 C35 C 0.668946860 1.009283080 0.650910090 C36 C 0.665004840 1.048249560 0.729120070 C37 C 0.586281670 1.063904510 0.586577760 H1 H 0.467006700 1.001815010 0.178757910 H2 H 0.551072080 0.861807750 0.055315530 H3 H 0.522086420 1.036605110 0.380734810 H4 H 0.670629890 0.937320670 0.493888110 H5 H 0.679162020 0.779645690 0.363200900 H6 H 0.528484670 0.876635700 0.477572410 H7 H 0.737939400 0.818387270 0.177008280 H8 H 0.656099240 0.960747290 0.073388730 H9 H 0.642671650 0.725853740 0.533887610 H10 H 0.494386590 0.821844190 0.645451760 H11 H 0.728485680 0.976139190 -0.096228000 H12 H 0.809667050 0.835921920 0.004733750 H13 H 0.845460160 0.884789420 -0.155430800 H14 H 0.576937980 0.707805530 0.695435630 H15 H 0.617721640 1.101401680 0.741331950 H16 H 0.555172720 1.086759540 0.567514980 H17 H 0.701390780 0.988541530 0.677732390 H18 H 0.366055270 0.942448170 -0.181534080 H19 H 0.398663300 0.987906600 -0.006421410 H20 H 0.482008690 0.849979180 -0.126812040 N1 N 0.574539100 0.736533380 0.646972020 N2 N 0.811959410 0.893018010 -0.105303020 N3 N 0.398593220 0.933183070 -0.128883240 N4 N 0.621108810 1.073725280 0.687062890 O1 O 0.816983980 0.955230170 -0.230135140 O2 O 0.499738970 0.746133770 0.774994660 O3 O 0.396087910 0.873658410 -0.267575590 O4 O 0.693403210 1.061446120 0.822675270 #END data_SH1_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 10.1185 _cell_length_b 27.1933 _cell_length_c 14.5843 _cell_angle_alpha 90.0 _cell_angle_beta 111.1161 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.062612940 0.623383290 0.810691380 C2 C -0.030801210 0.666395680 0.818519970 C3 C 0.005503480 0.710491530 0.777570860 C4 C -0.065146330 0.753355820 0.777060450 C5 C -0.174727520 0.754271940 0.817147670 C6 C -0.211851220 0.710034010 0.858483540 C7 C -0.134251760 0.665823800 0.857242170 C8 C 0.156129170 0.647627150 0.760905260 C9 C 0.119960570 0.698998320 0.742285470 C10 C 0.190725350 0.727661020 0.698175180 C11 C 0.300287600 0.706566820 0.670689350 C12 C 0.337269750 0.654890580 0.689198940 C13 C 0.259555450 0.626282480 0.735866670 C14 C 0.147563710 0.600038080 0.910289720 C15 C 0.114470490 0.548322740 0.909602380 C16 C 0.178707800 0.520342450 0.991403060 C17 C 0.278445090 0.542486190 1.077277300 C18 C 0.312285180 0.594513850 1.078506080 C19 C 0.241706810 0.622375100 0.990452440 C20 C -0.022478110 0.579473270 0.753047740 C21 C 0.010344030 0.535730470 0.813318870 C22 C -0.054078150 0.492190680 0.776156360 C23 C -0.153739750 0.490224010 0.677682050 C24 C -0.187299660 0.534099690 0.616586160 C25 C -0.116529710 0.579049550 0.659194500 C26 C -0.283992840 0.531793080 0.521313470 C27 C -0.355479780 0.487405320 0.477647490 C28 C -0.222080630 0.447163780 0.636330100 C29 C 0.409041980 0.615594560 1.162054810 C30 C 0.480323230 0.588467190 1.250364000 C31 C 0.346606240 0.515924390 1.162083360 C32 C -0.318139240 0.711323720 0.897130740 C33 C -0.396514820 0.754965930 0.899020800 C34 C -0.249651520 0.796619200 0.818561530 C35 C 0.443543290 0.634826600 0.662279290 C36 C 0.522039100 0.662710230 0.615777200 C37 C 0.375336460 0.733850170 0.625851290 H1 H -0.039897790 0.786977500 0.746741580 H2 H -0.160493950 0.632477070 0.887747360 H3 H 0.165581900 0.766340820 0.683377920 H4 H 0.285683670 0.587680780 0.750254100 H5 H 0.155686920 0.481423630 0.992777500 H6 H 0.265609930 0.661226880 0.990015620 H7 H -0.031266710 0.458814920 0.819910480 H8 H -0.140225220 0.612138820 0.614716760 H9 H 0.327816790 0.477000480 1.167680710 H10 H 0.434985550 0.654284440 1.163737220 H11 H -0.309726320 0.564234470 0.475222460 H12 H -0.203500870 0.412763560 0.676505070 H13 H -0.364953370 0.414683820 0.513809510 H14 H 0.489392460 0.517975320 1.303600170 H15 H 0.532318790 0.733306130 0.567977230 H16 H 0.354845480 0.772579990 0.609313170 H17 H 0.471895440 0.596405820 0.675724160 H18 H -0.406552130 0.827602140 0.857479630 H19 H -0.229044360 0.831221340 0.789350920 H20 H -0.346601470 0.678605250 0.928071340 N1 N 0.439971560 0.537710530 1.241801250 N2 N -0.315379430 0.446383100 0.543498680 N3 N -0.352218110 0.796418340 0.856751520 N4 N 0.477878770 0.713044930 0.600775750 O1 O -0.442196890 0.481009370 0.394923330 O2 O 0.567042220 0.603042970 1.327986630 O3 O -0.491819560 0.760449310 0.930968850 O4 O 0.617339120 0.649050550 0.588948000 #END data_SH1_00341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 52.7377 _cell_length_b 8.4665 _cell_length_c 24.7943 _cell_angle_alpha 90.0 _cell_angle_beta 108.8209 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139292620 1.078853270 0.187247580 C2 C 0.146809650 0.954836000 0.149932900 C3 C 0.170885720 1.001673200 0.138339580 C4 C 0.181156060 0.907642900 0.105679130 C5 C 0.167975010 0.763262260 0.083153990 C6 C 0.143735670 0.715351420 0.094645510 C7 C 0.133732520 0.818571740 0.129292820 C8 C 0.161645660 1.201498220 0.195720560 C9 C 0.179971360 1.152707320 0.166379950 C10 C 0.201467760 1.245285290 0.168366930 C11 C 0.205684410 1.390086400 0.199539180 C12 C 0.187323770 1.439955350 0.229174340 C13 C 0.164986750 1.338216130 0.225754270 C14 C 0.111142020 1.147567540 0.159954590 C15 C 0.095061670 1.122082830 0.196584310 C16 C 0.069178080 1.174255020 0.180354420 C17 C 0.058168160 1.253885200 0.127127730 C18 C 0.074233620 1.279966790 0.090041380 C19 C 0.101386900 1.222699280 0.109097540 C20 C 0.137572860 1.011467060 0.243381740 C21 C 0.111245840 1.038738610 0.247668760 C22 C 0.105358090 0.987928050 0.294556970 C23 C 0.125333720 0.907944020 0.339138300 C24 C 0.151875010 0.880078570 0.335119850 C25 C 0.157067010 0.935964340 0.284852670 C26 C 0.171073840 0.802478220 0.378534920 C27 C 0.166278950 0.746000350 0.428870850 C28 C 0.120471420 0.853964890 0.387526580 C29 C 0.063376850 1.357229870 0.038581870 C30 C 0.036399940 1.415041670 0.018897740 C31 C 0.032102170 1.309189890 0.108583860 C32 C 0.131125230 0.575295240 0.072618290 C33 C 0.140778380 0.471062690 0.038054840 C34 C 0.177481910 0.663606760 0.049844620 C35 C 0.191592890 1.580405380 0.259245830 C36 C 0.213704220 1.683188840 0.263132750 C37 C 0.227099190 1.488338290 0.202982410 H1 H 0.199211430 0.940149720 0.096347840 H2 H 0.115678660 0.784753850 0.138310570 H3 H 0.215525700 1.211301920 0.146698050 H4 H 0.151084560 1.373493460 0.247586550 H5 H 0.056680840 1.156586160 0.207090350 H6 H 0.113666590 1.241073100 0.081997000 H7 H 0.085737470 1.006944060 0.298807450 H8 H 0.176749710 0.916251500 0.281121420 H9 H 0.018720710 1.294923980 0.133471180 H10 H 0.075163390 1.377254400 0.010666070 H11 H 0.190889990 0.781135270 0.375965940 H12 H 0.101277470 0.869599960 0.394066510 H13 H 0.135901050 0.739904830 0.464089740 H14 H 0.003153720 1.423818350 0.045062370 H15 H 0.246315140 1.695143760 0.234906280 H16 H 0.241752210 1.460476660 0.182223980 H17 H 0.178047910 1.618610160 0.281451820 H18 H 0.171777700 0.456209590 0.004853030 H19 H 0.195397700 0.689978170 0.039156430 H20 H 0.113074210 0.538537410 0.080916500 N1 N 0.022267630 1.383713200 0.058309240 N2 N 0.139638400 0.779057300 0.428798730 N3 N 0.164672530 0.528488560 0.029211220 N4 N 0.230577110 1.623890320 0.232619490 O1 O 0.181570630 0.676494980 0.469653490 O2 O 0.024740390 1.484367210 -0.025393640 O3 O 0.131394010 0.345385520 0.016450980 O4 O 0.219453170 1.809035110 0.288234640 #END data_SH1_00342 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.449 _cell_length_b 24.6203 _cell_length_c 13.1773 _cell_angle_alpha 90.0 _cell_angle_beta 39.3978 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.883648540 0.364994900 0.712145180 C2 C 0.964113770 0.380166370 0.541365390 C3 C 0.920861630 0.431186550 0.541124250 C4 C 0.979683180 0.452327640 0.400635440 C5 C 1.083835690 0.423746910 0.254548490 C6 C 1.127895140 0.372376490 0.253864990 C7 C 1.062720940 0.351848550 0.405038050 C8 C 0.789837050 0.412796640 0.809385340 C9 C 0.814151880 0.451169040 0.705240070 C10 C 0.741130740 0.497000000 0.767525510 C11 C 0.640972690 0.506682220 0.935678410 C12 C 0.615943490 0.468242110 1.041233950 C13 C 0.695571610 0.420589080 0.969678330 C14 C 0.816938450 0.309758080 0.766407380 C15 C 0.854922300 0.274262200 0.811730830 C16 C 0.806516630 0.222803970 0.864038960 C17 C 0.718419050 0.204413650 0.873590500 C18 C 0.679745780 0.239913910 0.828185490 C19 C 0.733499420 0.293742750 0.773851100 C20 C 0.963739790 0.357257040 0.731382590 C21 C 0.944817570 0.303346700 0.790278450 C22 C 1.007487690 0.287822600 0.816076540 C23 C 1.091538780 0.325115220 0.784519670 C24 C 1.111053830 0.379441490 0.725231510 C25 C 1.042775040 0.393805080 0.700054290 C26 C 1.192681630 0.415240650 0.695036620 C27 C 1.261452420 0.401679870 0.719348340 C28 C 1.157406530 0.311564350 0.808445570 C29 C 0.594359140 0.221702120 0.837897930 C30 C 0.539871650 0.168279420 0.891659140 C31 C 0.666437020 0.152759540 0.925697790 C32 C 1.228839820 0.345023000 0.111718300 C33 C 1.294865420 0.364807620 -0.039864950 C34 C 1.146829900 0.443248110 0.108955510 C35 C 0.518712700 0.478010810 1.203912690 C36 C 0.438483540 0.525193790 1.277293690 C37 C 0.564144530 0.552372120 1.005145440 H1 H 0.949021000 0.490574940 0.397230150 H2 H 1.094274120 0.313596930 0.406834470 H3 H 0.757448810 0.526454830 0.691877760 H4 H 0.678300900 0.391469850 1.046541290 H5 H 0.833520990 0.195348060 0.898779480 H6 H 0.705768750 0.320783080 0.739472920 H7 H 0.994923620 0.247565370 0.860259190 H8 H 1.056136240 0.434149870 0.655899230 H9 H 0.689889070 0.123643790 0.961884780 H10 H 0.564945540 0.247800780 0.804403820 H11 H 1.207883060 0.455768860 0.650886300 H12 H 1.148597970 0.272002410 0.852307790 H13 H 1.283756730 0.337187940 0.795580310 H14 H 0.546163400 0.098634720 0.971782790 H15 H 0.414790460 0.594019380 1.213559700 H16 H 0.576024480 0.583115660 0.935590740 H17 H 0.499288540 0.449660580 1.283525260 H18 H 1.290113710 0.430088500 -0.132727700 H19 H 1.120393450 0.481167480 0.098333050 H20 H 1.262383210 0.306761410 0.109884840 N1 N 0.583758590 0.136538890 0.933489150 N2 N 1.235883930 0.347460410 0.777729730 N3 N 1.244524580 0.415501960 -0.026627340 N4 N 0.470612120 0.560445810 1.163697740 O1 O 1.335512720 0.429725010 0.696993330 O2 O 0.464197980 0.147891550 0.905057990 O3 O 1.384525880 0.344334490 -0.172056560 O4 O 0.350439980 0.538003260 1.418420600 #END data_SH1_00343 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.0205 _cell_length_b 20.0199 _cell_length_c 23.2508 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749701240 0.105478150 0.856413870 C2 C 0.785281750 0.149812490 0.905745910 C3 C 0.883539170 0.134466580 0.919024040 C4 C 0.929488080 0.168316970 0.961853100 C5 C 0.879899720 0.218788740 0.993297740 C6 C 0.781001290 0.234507370 0.980172590 C7 C 0.735832480 0.197416350 0.934656650 C8 C 0.838128500 0.063180720 0.842943950 C9 C 0.915901160 0.081422240 0.880565870 C10 C 1.001834930 0.049735070 0.875875950 C11 C 1.014211390 -0.001353500 0.833676690 C12 C 0.936256010 -0.019978990 0.795662810 C13 C 0.847161590 0.014908690 0.802350900 C14 C 0.662052380 0.063592190 0.872441370 C15 C 0.583966170 0.078021320 0.833841700 C16 C 0.498617810 0.046027500 0.840472820 C17 C 0.487169500 -0.001610670 0.885654640 C18 C 0.565447480 -0.016391810 0.924666210 C19 C 0.653891830 0.018670490 0.915854800 C20 C 0.713338220 0.145345100 0.804528220 C21 C 0.615368990 0.128083300 0.792257350 C22 C 0.568817710 0.157946350 0.747508670 C23 C 0.617486850 0.206174790 0.713074680 C24 C 0.716090940 0.223798250 0.725167570 C25 C 0.761928820 0.190903640 0.772783600 C26 C 0.762561360 0.270577520 0.691555600 C27 C 0.718128510 0.303836780 0.644003860 C28 C 0.573854190 0.237950920 0.667282590 C29 C 0.553608470 -0.062618670 0.968279470 C30 C 0.466140830 -0.097998970 0.977722360 C31 C 0.402402660 -0.035461140 0.894341010 C32 C 0.733631830 0.283474510 1.010892940 C33 C 0.777385730 0.320905070 1.056328050 C34 C 0.922883950 0.254590380 1.037065560 C35 C 0.949001020 -0.069521540 0.754937000 C36 C 1.037122950 -0.104791510 0.747643360 C37 C 1.099606060 -0.035055520 0.827041380 H1 H 1.003267250 0.157736010 0.972664860 H2 H 0.662103030 0.208463460 0.924267340 H3 H 1.061373090 0.062508120 0.903612000 H4 H 0.788225110 0.001684680 0.774380250 H5 H 0.438859680 0.055973430 0.812058570 H6 H 0.713053860 0.008294790 0.944534760 H7 H 0.495238270 0.145857000 0.737398350 H8 H 0.835456970 0.203412790 0.782436890 H9 H 0.340424490 -0.027565410 0.867335490 H10 H 0.611418040 -0.073987650 0.997546210 H11 H 0.835949080 0.284053670 0.700190250 H12 H 0.500595690 0.227879940 0.655215090 H13 H 0.588839730 0.306168280 0.602163970 H14 H 0.331294150 -0.104581470 0.943244960 H15 H 1.172037340 -0.107336440 0.782419470 H16 H 1.161401510 -0.024422890 0.853497300 H17 H 0.891442020 -0.083763610 0.726432540 H18 H 0.906559230 0.327776010 1.097928850 H19 H 0.996300340 0.246176390 1.049710480 H20 H 0.660019130 0.295562960 1.001467550 N1 N 0.393642190 -0.080022880 0.937195370 N2 N 0.621358380 0.283132810 0.635620460 N3 N 0.874512590 0.301798350 1.065936730 N4 N 1.109240530 -0.082903400 0.786973010 O1 O 0.751812960 0.345655240 0.611560310 O2 O 0.447535280 -0.139564810 1.014529380 O3 O 0.742892430 0.364946420 1.086179080 O4 O 1.056529130 -0.149084380 0.713439870 #END data_SH1_00344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.4447 _cell_length_b 28.2641 _cell_length_c 23.5767 _cell_angle_alpha 90.0 _cell_angle_beta 37.3737 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112849530 0.917722360 0.834227340 C2 C -0.040447900 0.915429710 0.933659550 C3 C -0.170038660 0.959959080 0.981129210 C4 C -0.318106150 0.965638440 1.070962920 C5 C -0.343789040 0.927394500 1.117450540 C6 C -0.213936780 0.882473570 1.070117800 C7 C -0.060255580 0.878298010 0.975513050 C8 C 0.056960750 0.968313000 0.829991000 C9 C -0.110406790 0.992340310 0.917651940 C10 C -0.184801420 1.038027410 0.929056160 C11 C -0.096325890 1.061781630 0.854002090 C12 C 0.072162820 1.037823900 0.765573520 C13 C 0.144961930 0.989706260 0.757111700 C14 C 0.404582710 0.907327240 0.758480870 C15 C 0.480453940 0.867698000 0.701865390 C16 C 0.733265510 0.852416530 0.629960830 C17 C 0.921337470 0.875805590 0.611209950 C18 C 0.846401060 0.915717210 0.667893150 C19 C 0.577640640 0.930434440 0.742814200 C20 C 0.030263130 0.879810020 0.814796200 C21 C 0.251243250 0.850847070 0.736351240 C22 C 0.220850530 0.814743100 0.707056780 C23 C -0.029961530 0.805858740 0.754347850 C24 C -0.253263690 0.834862530 0.833351920 C25 C -0.210936570 0.872459530 0.861455280 C26 C -0.495330810 0.825952700 0.878668760 C27 C -0.541237650 0.788703240 0.851721000 C28 C -0.071897230 0.769798980 0.727699520 C29 C 1.030084760 0.938121280 0.649134990 C30 C 1.298391350 0.923981370 0.574899330 C31 C 1.179790410 0.861843550 0.539344840 C32 C -0.240070170 0.845663760 1.115775410 C33 C -0.392134720 0.849154850 1.209895490 C34 C -0.491110930 0.931182190 1.208313680 C35 C 0.156727880 1.061152330 0.693335300 C36 C 0.086352130 1.109026720 0.700448690 C37 C -0.165533680 1.107999360 0.861686200 H1 H -0.417420230 0.998726900 1.108160160 H2 H 0.037977260 0.845056340 0.939115630 H3 H -0.310388860 1.056860980 0.994198670 H4 H 0.270518940 0.971277460 0.691673390 H5 H 0.795231850 0.822732970 0.586407380 H6 H 0.518180200 0.960133320 0.785828540 H7 H 0.383704560 0.792477010 0.648324690 H8 H -0.375209270 0.894457380 0.920227060 H9 H 1.252658290 0.832476360 0.493658930 H10 H 0.976348640 0.967861670 0.690896310 H11 H -0.662804730 0.847328390 0.937545710 H12 H 0.083261150 0.746477270 0.669641970 H13 H -0.338911810 0.735745410 0.753483470 H14 H 1.541436580 0.874031500 0.470507710 H15 H -0.131075200 1.163331080 0.796175500 H16 H -0.290278730 1.128517080 0.924979850 H17 H 0.282177500 1.043643810 0.627236360 H18 H -0.620155530 0.897712340 1.316890540 H19 H -0.594446710 0.963327080 1.248813550 H20 H -0.144248550 0.812084140 1.081182960 N1 N 1.352539370 0.884499190 0.523289540 N2 N -0.309965870 0.762239360 0.773471820 N3 N -0.511841810 0.894625030 1.250326250 N4 N -0.079444300 1.129471760 0.789937220 O1 O -0.744831760 0.777603020 0.886233270 O2 O 1.476537410 0.940952460 0.551969440 O3 O -0.429041920 0.819255490 1.256962780 O4 O 0.148727780 1.133052980 0.641803950 #END data_SH1_00345 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.3034 _cell_length_b 11.1074 _cell_length_c 38.946 _cell_angle_alpha 90.0 _cell_angle_beta 71.766 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446556700 0.879528080 0.892442590 C2 C 0.407953760 0.774874820 0.918459190 C3 C 0.392266660 0.812724080 0.955395050 C4 C 0.357861660 0.733083550 0.983064760 C5 C 0.337592290 0.612593610 0.975254140 C6 C 0.353199830 0.573856710 0.938145520 C7 C 0.389533310 0.661211330 0.909976570 C8 C 0.451238330 0.981167030 0.918465720 C9 C 0.418765360 0.939045730 0.955399300 C10 C 0.417098170 1.015483890 0.983073850 C11 C 0.447556690 1.136872380 0.975270010 C12 C 0.480331530 1.179900510 0.938163420 C13 C 0.480722380 1.095807530 0.909988990 C14 C 0.539825430 0.851261760 0.864417660 C15 C 0.534297840 0.864878480 0.828260600 C16 C 0.610065090 0.843931250 0.799072210 C17 C 0.694463030 0.808625630 0.804529640 C18 C 0.700542850 0.794748560 0.840842380 C19 C 0.618765070 0.817869990 0.870679440 C20 C 0.387192610 0.910783920 0.868427910 C21 C 0.440834560 0.901321690 0.830716120 C22 C 0.401121010 0.925398510 0.804560760 C23 C 0.306557010 0.959845100 0.814718330 C24 C 0.252138410 0.969559590 0.852619920 C25 C 0.297212200 0.943255890 0.879125910 C26 C 0.160603540 1.002977480 0.862163770 C27 C 0.114564280 1.029491660 0.836175250 C28 C 0.262861010 0.985219230 0.789388980 C29 C 0.782615860 0.760526550 0.845827620 C30 C 0.864702780 0.737118410 0.816474550 C31 C 0.773256340 0.786297590 0.775983930 C32 C 0.333345550 0.456953620 0.930877850 C33 C 0.297162210 0.368765260 0.958546080 C34 C 0.302684800 0.528262110 1.002189270 C35 C 0.509668970 1.297638860 0.930902610 C36 C 0.509787260 1.382620270 0.958576750 C37 C 0.447361090 1.218081430 1.002210190 H1 H 0.345461570 0.759267580 1.011037910 H2 H 0.401608810 0.633933910 0.882140440 H3 H 0.393024160 0.986067900 1.011045670 H4 H 0.504937380 1.126297840 0.882153540 H5 H 0.607715490 0.853521640 0.771640110 H6 H 0.622001930 0.807964640 0.897954400 H7 H 0.439909890 0.918948230 0.776048210 H8 H 0.257710160 0.950042960 0.907522950 H9 H 0.774958890 0.794443590 0.748053930 H10 H 0.787877810 0.749949510 0.872741450 H11 H 0.119486720 1.010474350 0.890295320 H12 H 0.298118360 0.980258840 0.760577550 H13 H 0.142356350 1.035808220 0.780980970 H14 H 0.909099860 0.737029930 0.760844470 H15 H 0.476028960 1.390621400 1.013989230 H16 H 0.424112170 1.193759490 1.030580080 H17 H 0.534192010 1.330570120 0.903380680 H18 H 0.258697520 0.354348090 1.013958600 H19 H 0.288949450 0.549301790 1.030560490 H20 H 0.344704590 0.427203340 0.903354710 N1 N 0.851722520 0.753210190 0.781912110 N2 N 0.173808770 1.017399600 0.799716030 N3 N 0.284252250 0.415524510 0.994058560 N4 N 0.476396860 1.331755420 0.994086170 O1 O 0.034669410 1.059639910 0.841383550 O2 O 0.940468790 0.706594600 0.817594940 O3 O 0.277171140 0.263750320 0.955378130 O4 O 0.533915400 1.487988060 0.955415880 #END data_SH1_00346 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.7513 _cell_length_b 12.086 _cell_length_c 15.849 _cell_angle_alpha 103.0954 _cell_angle_beta 64.2022 _cell_angle_gamma 120.7153 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340663240 0.039489320 0.822926000 C2 C 0.478683130 0.121876630 0.770995980 C3 C 0.540049980 0.044130970 0.743103280 C4 C 0.663982390 0.098682790 0.695664560 C5 C 0.732208380 0.232606860 0.673923940 C6 C 0.671067580 0.311458810 0.701768730 C7 C 0.540368000 0.249367590 0.751597580 C8 C 0.329776820 -0.093590920 0.821708480 C9 C 0.448869040 -0.087808730 0.774150590 C10 C 0.460140550 -0.196276240 0.765070090 C11 C 0.353772090 -0.314985170 0.802767950 C12 C 0.233609790 -0.321535610 0.850723880 C13 C 0.226663600 -0.204556990 0.858435540 C14 C 0.290765570 0.089037640 0.922036830 C15 C 0.195282700 0.115702330 0.931614560 C16 C 0.138040280 0.160993100 1.014751080 C17 C 0.173102450 0.181704410 1.091844560 C18 C 0.269120920 0.155072610 1.082722630 C19 C 0.326575510 0.107507760 0.993671390 C20 C 0.263446120 0.040660940 0.776945500 C21 C 0.178556950 0.086084150 0.842769090 C22 C 0.100649340 0.094784890 0.816130620 C23 C 0.103701800 0.058814920 0.723103610 C24 C 0.188890880 0.013010000 0.656472670 C25 C 0.269023870 0.005604480 0.688006570 C26 C 0.191106640 -0.021565360 0.566542620 C27 C 0.112089410 -0.014840190 0.533889420 C28 C 0.026979080 0.065717300 0.692383450 C29 C 0.302372720 0.175455710 1.157824320 C30 C 0.246262120 0.222744350 1.246967880 C31 C 0.118261990 0.227361140 1.177563760 C32 C 0.738007630 0.441073780 0.680372490 C33 C 0.868106610 0.504553290 0.630847490 C34 C 0.857762880 0.292816860 0.626083110 C35 C 0.131180580 -0.436993130 0.886970020 C36 C 0.136284030 -0.554382350 0.879983180 C37 C 0.359836150 -0.427675920 0.795600610 H1 H 0.712249130 0.042393620 0.673931240 H2 H 0.493219860 0.306657850 0.772916920 H3 H 0.548541950 -0.194492080 0.729661020 H4 H 0.137814040 -0.207604630 0.893974070 H5 H 0.066058660 0.181776170 1.023750580 H6 H 0.398375570 0.087122120 0.985569490 H7 H 0.036030500 0.128604130 0.864235910 H8 H 0.333153960 -0.028352350 0.639278930 H9 H 0.045978020 0.249722440 1.190575700 H10 H 0.373718930 0.155931690 1.151774180 H11 H 0.254158490 -0.055775510 0.516405030 H12 H -0.039283520 0.098735010 0.737291230 H13 H -0.024675200 0.036643050 0.582559150 H14 H 0.112420460 0.279418080 1.311425130 H15 H 0.263563720 -0.620070780 0.826156030 H16 H 0.445515570 -0.431625240 0.761053420 H17 H 0.041321850 -0.442914180 0.922789500 H18 H 1.011570170 0.462279740 0.571506570 H19 H 0.910699190 0.241488930 0.602683030 H20 H 0.693396080 0.500622650 0.700771200 N1 N 0.153078960 0.245941400 1.248890120 N2 N 0.031848730 0.031266190 0.604466670 N3 N 0.919623670 0.418974610 0.606575880 N4 N 0.258268270 -0.537995230 0.831715840 O1 O 0.105901300 -0.042569220 0.456670580 O2 O 0.267917820 0.244318050 1.317719450 O3 O 0.936309130 0.617511120 0.608236950 O4 O 0.052629510 -0.661162400 0.909067880 #END data_SH1_00347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.7218 _cell_length_b 14.3397 _cell_length_c 18.8235 _cell_angle_alpha 90.5985 _cell_angle_beta 136.225 _cell_angle_gamma 59.6201 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.821578710 0.522717980 0.585451910 C2 C 0.594603310 0.614641680 0.453410110 C3 C 0.493056980 0.639694570 0.465828010 C4 C 0.289146760 0.719539660 0.359346540 C5 C 0.177470830 0.777847330 0.236124850 C6 C 0.278648150 0.753084400 0.222885280 C7 C 0.493661400 0.668260810 0.338013870 C8 C 0.838788490 0.497957580 0.674584250 C9 C 0.642576590 0.568252520 0.601259580 C10 C 0.623406890 0.559830320 0.662111530 C11 C 0.798024870 0.481356960 0.798207340 C12 C 0.995996430 0.410330190 0.872636600 C13 C 1.008092450 0.422439840 0.803963090 C14 C 0.958918280 0.393015300 0.612713540 C15 C 1.095131650 0.382656400 0.640844060 C16 C 1.231200710 0.274230940 0.668029060 C17 C 1.237851680 0.171568410 0.668461500 C18 C 1.101232690 0.181310410 0.640247790 C19 C 0.960717460 0.297545650 0.612203760 C20 C 0.893966390 0.585287160 0.601067950 C21 C 1.055354570 0.500393530 0.633708520 C22 C 1.142275130 0.537441820 0.652073340 C23 C 1.072737950 0.660227790 0.638815490 C24 C 0.910375580 0.746179790 0.605985240 C25 C 0.823879310 0.702608460 0.587661090 C26 C 0.844149700 0.864899590 0.593362920 C27 C 0.928345770 0.909924910 0.611215940 C28 C 1.155181490 0.702644860 0.656281700 C29 C 1.108938670 0.081319720 0.640930690 C30 C 1.247695930 -0.035067110 0.668600690 C31 C 1.372479950 0.059667980 0.695336040 C32 C 0.169074140 0.810032870 0.103099610 C33 C -0.044938610 0.894691740 -0.012538980 C34 C -0.029073180 0.859405690 0.125179290 C35 C 1.164135950 0.334615200 1.004401360 C36 C 1.155075940 0.321370060 1.074410050 C37 C 0.787413240 0.469311360 0.864734680 H1 H 0.209305100 0.739915250 0.366091710 H2 H 0.571660300 0.648686240 0.329988610 H3 H 0.477744990 0.611665490 0.609241990 H4 H 1.154487800 0.370164700 0.857881730 H5 H 1.335138360 0.264073480 0.689468150 H6 H 0.857656660 0.306524730 0.590926660 H7 H 1.263719700 0.475461710 0.676653050 H8 H 0.702660490 0.765418310 0.563148490 H9 H 1.479648710 0.044215790 0.717404150 H10 H 1.007936330 0.087595020 0.620070640 H11 H 0.723401310 0.929601470 0.568952530 H12 H 1.276606930 0.644929610 0.680889300 H13 H 1.148019860 0.848938440 0.656133610 H14 H 1.474507030 -0.116990510 0.714853990 H15 H 0.944993360 0.386532440 1.040743410 H16 H 0.646212430 0.518751080 0.817028100 H17 H 1.312176020 0.281358580 1.060696450 H18 H -0.281561850 0.972538200 -0.070242640 H19 H -0.116582870 0.883193520 0.126104870 H20 H 0.242907430 0.792247180 0.092185590 N1 N 1.375409290 -0.035373300 0.695072550 N2 N 1.086772030 0.818642540 0.643180020 N3 N -0.130299620 0.912918320 0.010515790 N4 N 0.954160950 0.394810970 0.992799510 O1 O 0.882451870 1.012059700 0.602648570 O2 O 1.268067780 -0.129026570 0.671939340 O3 O -0.156690120 0.950084410 -0.122708380 O4 O 1.292332620 0.257797250 1.189789660 #END data_SH1_00348 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.7403 _cell_length_b 15.5067 _cell_length_c 27.6876 _cell_angle_alpha 90.0 _cell_angle_beta 55.1655 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115384370 0.466248560 0.044035220 C2 C 0.082500630 0.386234090 0.040746530 C3 C 0.016700880 0.404596080 0.065875590 C4 C -0.021520460 0.341909080 0.067443420 C5 C 0.003923280 0.258404100 0.044160480 C6 C 0.070104640 0.239453340 0.018797780 C7 C 0.108374280 0.307714800 0.018198900 C8 C 0.061337490 0.532253440 0.073725040 C9 C 0.003742850 0.494010140 0.086065890 C10 C -0.050487460 0.541800250 0.112577770 C11 C -0.049850190 0.629504320 0.127946170 C12 C 0.007941270 0.668428970 0.115661500 C13 C 0.063791950 0.615334330 0.087674430 C14 C 0.145258080 0.450674130 0.077896460 C15 C 0.212233030 0.469324710 0.040899500 C16 C 0.248176020 0.459674050 0.062464530 C17 C 0.219189350 0.431137400 0.121617920 C18 C 0.151806210 0.412249950 0.159113150 C19 C 0.116042540 0.423437650 0.134294890 C20 C 0.172446410 0.495815290 -0.016238460 C21 C 0.228881980 0.496963190 -0.016743340 C22 C 0.285397960 0.521459160 -0.066401330 C23 C 0.288294960 0.545824210 -0.117623730 C24 C 0.231689620 0.544828640 -0.117441010 C25 C 0.173324500 0.518530290 -0.064022010 C26 C 0.235018800 0.568536730 -0.167289810 C27 C 0.292661890 0.594882360 -0.220849190 C28 C 0.344210430 0.571139920 -0.169071070 C29 C 0.124202650 0.384656970 0.216339450 C30 C 0.159017240 0.373139500 0.241803430 C31 C 0.253279150 0.420272720 0.145718060 C32 C 0.094267990 0.158363110 -0.003625000 C33 C 0.056922040 0.089625670 -0.003414920 C34 C -0.032588560 0.192564020 0.044606780 C35 C 0.008044360 0.753425610 0.130721920 C36 C -0.047059400 0.807263210 0.158594300 C37 C -0.103338780 0.680838990 0.154841770 H1 H -0.071099410 0.354059330 0.086078900 H2 H 0.157837480 0.294759520 -0.000545460 H3 H -0.094361340 0.514595350 0.122320160 H4 H 0.107326370 0.643268480 0.078176020 H5 H 0.298573170 0.473251670 0.035577260 H6 H 0.065731200 0.409652350 0.161605290 H7 H 0.328466300 0.522871460 -0.067916380 H8 H 0.130626430 0.517403440 -0.063070620 H9 H 0.303665420 0.432844120 0.120968020 H10 H 0.074089230 0.370431930 0.244614410 H11 H 0.193168930 0.568019580 -0.167619610 H12 H 0.388620340 0.573772440 -0.173126790 H13 H 0.386718200 0.612162710 -0.254101290 H14 H 0.250111280 0.385558990 0.218794410 H15 H -0.140775780 0.800280830 0.188504350 H16 H -0.148404950 0.657148750 0.165611060 H17 H 0.050803810 0.783016080 0.121773300 H18 H -0.034495220 0.066774860 0.022910320 H19 H -0.082307070 0.200982110 0.062624840 H20 H 0.143459380 0.143585980 -0.022601210 N1 N 0.224776460 0.393345920 0.201504550 N2 N 0.345555170 0.593715030 -0.216603750 N3 N -0.007404420 0.114619350 0.022401110 N4 N -0.101371590 0.763155750 0.168805930 O1 O 0.301243000 0.617034870 -0.267247580 O2 O 0.139865600 0.349276910 0.291409970 O3 O 0.072995870 0.016014920 -0.021825380 O4 O -0.052563310 0.882567660 0.173801280 #END data_SH1_00349 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.7219 _cell_length_b 13.7224 _cell_length_c 44.7296 _cell_angle_alpha 90.0 _cell_angle_beta 156.9735 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358771640 0.499948650 0.447630900 C2 C 0.488546910 0.579256290 0.502742820 C3 C 0.737042090 0.548518250 0.580981690 C4 C 0.885971110 0.608516710 0.639595190 C5 C 0.794642780 0.701488670 0.623053490 C6 C 0.544742880 0.732919600 0.544448440 C7 C 0.395296870 0.667019240 0.484776810 C8 C 0.559686760 0.420648770 0.502752740 C9 C 0.780610040 0.451400420 0.580988000 C10 C 0.983369670 0.391405860 0.639608220 C11 C 0.975464120 0.298427220 0.623075040 C12 C 0.753749970 0.266985380 0.544473350 C13 C 0.545158540 0.332880180 0.484794940 C14 C 0.114099200 0.464403020 0.392506580 C15 C -0.089867830 0.478230760 0.314272520 C16 C -0.325734820 0.451353520 0.255651730 C17 C -0.369111190 0.409635440 0.272183370 C18 C -0.164730750 0.395492270 0.350784060 C19 C 0.080211690 0.425026800 0.410463200 C20 C 0.272753920 0.535513830 0.392521180 C21 C 0.007280020 0.521777710 0.314281280 C22 C -0.108561480 0.548709060 0.255669280 C23 C 0.034055270 0.590392500 0.272214420 C24 C 0.301316530 0.604436170 0.350819470 C25 C 0.414434500 0.574843680 0.410489890 C26 C 0.437691140 0.644883850 0.366213390 C27 C 0.328414370 0.674780180 0.307603720 C28 C -0.073493030 0.618972940 0.215157760 C29 C -0.208766920 0.355017350 0.366166570 C30 C -0.451193110 0.325192930 0.307548070 C31 C -0.603938330 0.381107690 0.215118360 C32 C 0.458105160 0.823102720 0.529057310 C33 C 0.604068710 0.889662840 0.587668560 C34 C 0.937264120 0.765117770 0.680111660 C35 C 0.748053390 0.176794630 0.529090130 C36 C 0.953760050 0.110237040 0.587708920 C37 C 1.175186420 0.234796670 0.680139640 H1 H 1.073311740 0.587144130 0.698849060 H2 H 0.208457970 0.689231810 0.425812800 H3 H 1.151544650 0.412786700 0.698859920 H4 H 0.378221230 0.310665300 0.425832240 H5 H -0.482123080 0.460974080 0.196400430 H6 H 0.234899040 0.415041290 0.469426110 H7 H -0.307707790 0.539161920 0.196414920 H8 H 0.613554510 0.584754620 0.469454800 H9 H -0.766793910 0.388954140 0.155022940 H10 H -0.057953070 0.344170930 0.424465490 H11 H 0.636702590 0.655653120 0.424515100 H12 H -0.271236430 0.611199290 0.155059780 H13 H -0.015124480 0.678738980 0.190226710 H14 H -0.811954810 0.321371800 0.190169690 H15 H 1.309740310 0.101619420 0.705087270 H16 H 1.347647050 0.252235520 0.740235020 H17 H 0.583958420 0.152691730 0.470791310 H18 H 0.952324140 0.898282940 0.705047290 H19 H 1.125370070 0.747683530 0.740208780 H20 H 0.272407350 0.847200710 0.470756480 N1 N -0.639327650 0.342052850 0.232329150 N2 N 0.065201550 0.658001900 0.232379920 N3 N 0.846563560 0.852139750 0.662892060 N4 N 1.162587100 0.147769820 0.662927930 O1 O 0.429409430 0.711055540 0.314312180 O2 O -0.511973940 0.288926660 0.314245340 O3 O 0.547668090 0.970530240 0.580960990 O4 O 0.969928840 0.029368750 0.581011170 #END data_SH1_00350 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.7882 _cell_length_b 15.9065 _cell_length_c 38.9426 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111454790 0.107202710 0.379589730 C2 C 0.154522860 0.041684230 0.360722430 C3 C 0.137498450 -0.041978290 0.372294760 C4 C 0.170029580 -0.110070980 0.358745830 C5 C 0.220800950 -0.098023170 0.333159620 C6 C 0.238201550 -0.014005020 0.321385600 C7 C 0.202448060 0.055630970 0.336467300 C8 C 0.068025330 0.052020250 0.403169910 C9 C 0.084530030 -0.035649830 0.398285080 C10 C 0.051614020 -0.095922380 0.416847700 C11 C 0.000958030 -0.071754010 0.441022880 C12 C -0.015921160 0.016362350 0.446076910 C13 C 0.020223790 0.077408970 0.425891540 C14 C 0.153610850 0.172484340 0.399113170 C15 C 0.137619540 0.256234810 0.387270410 C16 C 0.169580210 0.324145490 0.401314010 C17 C 0.218720290 0.311819480 0.427688510 C18 C 0.235071720 0.227710790 0.439738890 C19 C 0.199987800 0.158273980 0.424108420 C20 C 0.069666380 0.162620230 0.355344340 C21 C 0.086219210 0.250194650 0.360468320 C22 C 0.054672850 0.310644300 0.341395100 C23 C 0.005406290 0.286755240 0.316445050 C24 C -0.011514650 0.198738250 0.311146620 C25 C 0.023145820 0.137497210 0.331898290 C26 C -0.059297870 0.176281740 0.286912150 C27 C -0.094308480 0.236319750 0.266021270 C28 C -0.028059100 0.345274900 0.296429940 C29 C 0.282738640 0.216470470 0.465297160 C30 C 0.318173480 0.284786580 0.481153900 C31 C 0.252589370 0.378253760 0.442807550 C32 C 0.287455540 -0.003034800 0.296596440 C33 C 0.323576020 -0.071552630 0.281293550 C34 C 0.255326280 -0.164649320 0.318574340 C35 C -0.065066420 0.039089440 0.469553990 C36 C -0.101567290 -0.020753650 0.489871830 C37 C -0.033935180 -0.130086040 0.460492150 H1 H 0.158176850 -0.173556760 0.366999960 H2 H 0.214752250 0.118744330 0.327999620 H3 H 0.063071410 -0.162195100 0.413658760 H4 H 0.008312690 0.143419760 0.429316460 H5 H 0.158482230 0.387693000 0.392870700 H6 H 0.211531550 0.095093370 0.432766840 H7 H 0.066199130 0.376849600 0.344749020 H8 H 0.011171360 0.071557630 0.328304090 H9 H 0.243574280 0.442970630 0.435417260 H10 H 0.295275980 0.154135050 0.474452060 H11 H -0.072261800 0.110950390 0.282765630 H12 H -0.018609390 0.412158890 0.298659050 H13 H -0.098434170 0.364300200 0.258595990 H14 H 0.323145390 0.413842290 0.478499770 H15 H -0.106649480 -0.148714610 0.497200030 H16 H -0.024622250 -0.197025030 0.458395910 H17 H -0.078012100 0.104496340 0.473512050 H18 H 0.327892950 -0.200638580 0.284008240 H19 H 0.245617700 -0.229315380 0.325810370 H20 H 0.300787780 0.059229500 0.287652960 N1 N 0.298577290 0.364815040 0.467570640 N2 N -0.074173500 0.321013040 0.273146930 N3 N 0.302859030 -0.151470910 0.294552290 N4 N -0.081349700 -0.105563250 0.483044160 O1 O -0.137126320 0.223951690 0.243985680 O2 O 0.360950520 0.282475400 0.503760190 O3 O 0.367714080 -0.069483010 0.259367540 O4 O -0.145650360 -0.008144560 0.511226920 #END data_SH1_00351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.2007 _cell_length_b 23.8208 _cell_length_c 15.0531 _cell_angle_alpha 90.0 _cell_angle_beta 117.6939 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.159982520 0.876958950 0.947933850 C2 C 0.136693000 0.830892690 0.867558980 C3 C 0.137445650 0.776960760 0.912005710 C4 C 0.118424950 0.729914480 0.853456290 C5 C 0.097873270 0.734397600 0.748396110 C6 C 0.096985370 0.788538490 0.703135170 C7 C 0.117481000 0.836820730 0.768074970 C8 C 0.174114330 0.843573090 1.043013990 C9 C 0.160355790 0.784725770 1.019441380 C10 C 0.169639670 0.747274660 1.093633950 C11 C 0.192947130 0.766629430 1.194283050 C12 C 0.206899470 0.825795950 1.218569970 C13 C 0.196317180 0.863536520 1.137706200 C14 C 0.219219370 0.909428760 0.955646590 C15 C 0.204512920 0.968628360 0.939310730 C16 C 0.250732610 1.005384290 0.942870130 C17 C 0.313458710 0.984957810 0.962790860 C18 C 0.328611340 0.925431360 0.979313790 C19 C 0.278231260 0.888452480 0.974761880 C20 C 0.109890460 0.923940720 0.925489000 C21 C 0.137566220 0.977514400 0.920840510 C22 C 0.101067920 1.025250900 0.901574770 C23 C 0.035604290 1.021839550 0.886106580 C24 C 0.007422450 0.968066150 0.890674880 C25 C 0.047906230 0.919027220 0.911219940 C26 C -0.056030010 0.965228760 0.875568940 C27 C -0.097059950 1.013563190 0.855031850 C28 C -0.003533800 1.068786410 0.866336050 C29 C 0.389514470 0.906088580 0.998557620 C30 C 0.440261390 0.942241780 1.003369200 C31 C 0.362060470 1.020261070 0.967271700 C32 C 0.077001660 0.792414210 0.601310730 C33 C 0.056441170 0.744842860 0.535498110 C34 C 0.078131960 0.688180420 0.685619270 C35 C 0.229449220 0.844099830 1.316290860 C36 C 0.240277440 0.807175690 1.397745610 C37 C 0.203218500 0.730590300 1.272289950 H1 H 0.118545690 0.688916730 0.885008260 H2 H 0.117133740 0.877543300 0.735634720 H3 H 0.159668960 0.702859400 1.077893510 H4 H 0.206462250 0.907809830 1.154407000 H5 H 0.240910040 1.050044440 0.930856440 H6 H 0.288649440 0.843923350 0.986886320 H7 H 0.120712480 1.065999210 0.897691160 H8 H 0.027711530 0.878565070 0.914918400 H9 H 0.355024850 1.065169640 0.955903400 H10 H 0.401292610 0.861866300 1.010968380 H11 H -0.077472980 0.925416350 0.878806320 H12 H 0.013464920 1.110502600 0.861582060 H13 H -0.093277780 1.098945660 0.837622960 H14 H 0.455939560 1.026050620 0.989293930 H15 H 0.232566520 0.723262910 1.422943340 H16 H 0.194113920 0.685880960 1.261019570 H17 H 0.239982550 0.888046150 1.335169950 H18 H 0.044661960 0.659551150 0.541627910 H19 H 0.077252770 0.646259980 0.712927480 H20 H 0.076155980 0.832507640 0.566872520 N1 N 0.420631070 0.999889980 0.986155920 N2 N -0.064956860 1.064341550 0.852075790 N3 N 0.059043410 0.693627430 0.587048970 N4 N 0.225173050 0.749959130 1.366267140 O1 O -0.153367870 1.016131950 0.840531680 O2 O 0.495452730 0.930010260 1.019649200 O3 O 0.037929110 0.743206160 0.445140560 O4 O 0.259911460 0.818472600 1.486310460 #END data_SH1_00352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.7319 _cell_length_b 14.0261 _cell_length_c 21.5351 _cell_angle_alpha 90.0 _cell_angle_beta 76.2587 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330472400 1.062771910 0.871990260 C2 C 0.267173130 1.087565230 0.873726190 C3 C 0.254125960 1.183489130 0.897215630 C4 C 0.199851200 1.220169940 0.902637750 C5 C 0.156258190 1.163242010 0.884996070 C6 C 0.169073760 1.066638650 0.861313900 C7 C 0.226914790 1.031342530 0.856495200 C8 C 0.352173140 1.154775430 0.896996840 C9 C 0.306175230 1.224646620 0.911461010 C10 C 0.316211230 1.312179860 0.934481660 C11 C 0.372282840 1.334058750 0.944107390 C12 C 0.418788530 1.264091230 0.929656120 C13 C 0.405985460 1.172931290 0.905519180 C14 C 0.336828820 0.974627330 0.911917720 C15 C 0.371925310 0.903244510 0.872263240 C16 C 0.383107590 0.818625890 0.898366710 C17 C 0.359954550 0.801290770 0.964881750 C18 C 0.324597620 0.872806290 1.005089430 C19 C 0.314085900 0.960756160 0.975272260 C20 C 0.365704710 1.034114080 0.805309450 C21 C 0.389605330 0.939668760 0.806982720 C22 C 0.422631560 0.900051350 0.752426490 C23 C 0.433321190 0.952446700 0.693942890 C24 C 0.409409810 1.047538930 0.691894110 C25 C 0.374916370 1.086069610 0.750678170 C26 C 0.420020610 1.097665830 0.635000170 C27 C 0.454230620 1.060504410 0.576027370 C28 C 0.466412420 0.915832460 0.637317350 C29 C 0.302388250 0.855300160 1.069454490 C30 C 0.312375340 0.768222730 1.099973200 C31 C 0.369898450 0.716965660 0.993809870 C32 C 0.126537220 1.012106070 0.844366220 C33 C 0.068740720 1.045996460 0.848833720 C34 C 0.100619560 1.196729990 0.889515310 C35 C 0.472935300 1.286011660 0.939147250 C36 C 0.486492310 1.376328190 0.963125920 C37 C 0.384854190 1.421483850 0.967284460 H1 H 0.188947680 1.292009060 0.920148260 H2 H 0.237261850 0.959458780 0.838927350 H3 H 0.282398470 1.365906870 0.945715100 H4 H 0.440135040 1.119862330 0.894479870 H5 H 0.409338160 0.763845490 0.869617190 H6 H 0.287808280 1.014915560 1.004509940 H7 H 0.441079880 0.829239370 0.752410980 H8 H 0.356735760 1.156893520 0.750062590 H9 H 0.395734720 0.659817510 0.967504230 H10 H 0.276025100 0.908054210 1.099802260 H11 H 0.402427080 1.168489130 0.632953770 H12 H 0.485891590 0.845599450 0.634449430 H13 H 0.500041830 0.939330800 0.541739560 H14 H 0.355074450 0.640604280 1.077281250 H15 H 0.446816860 1.504344690 0.992872470 H16 H 0.352831310 1.477769000 0.979307260 H17 H 0.507847720 1.234448070 0.928543820 H18 H 0.019827640 1.166711120 0.876050310 H19 H 0.087287610 1.267794600 0.906651960 H20 H 0.135622490 0.940124710 0.826684260 N1 N 0.347574090 0.702581860 1.056492130 N2 N 0.475757080 0.966709910 0.582994050 N3 N 0.060468980 1.141601780 0.872585170 N4 N 0.437995670 1.440126910 0.975867240 O1 O 0.466417950 1.097930870 0.523290380 O2 O 0.295125470 0.744997640 1.155960170 O3 O 0.027923970 1.004616530 0.835354130 O4 O 0.532361740 1.403496580 0.973362040 #END data_SH1_00353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.5028 _cell_length_b 11.016 _cell_length_c 26.8016 _cell_angle_alpha 90.0 _cell_angle_beta 36.1283 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070829900 0.801963150 0.294357820 C2 C 0.068771680 0.734945500 0.346995230 C3 C 0.012825650 0.739069140 0.435739000 C4 C 0.001631120 0.684662250 0.494102440 C5 C 0.045455550 0.623914610 0.466883180 C6 C 0.101865400 0.619388230 0.377670170 C7 C 0.111476490 0.678106860 0.318723930 C8 C 0.010089230 0.844793380 0.362518610 C9 C -0.023108510 0.806325550 0.445244160 C10 C -0.078701530 0.835014140 0.515350250 C11 C -0.103681530 0.903032320 0.506325890 C12 C -0.070530090 0.942059320 0.423266360 C13 C -0.012148350 0.909524880 0.351424080 C14 C 0.113428220 0.906130530 0.241454260 C15 C 0.153675690 0.887559500 0.152807850 C16 C 0.195547800 0.970071700 0.094244630 C17 C 0.199239790 1.074434980 0.121163490 C18 C 0.158878360 1.093730390 0.210277530 C19 C 0.115573700 1.004122640 0.269440750 C20 C 0.091037340 0.721954850 0.226459620 C21 C 0.139966290 0.774780020 0.143625600 C22 C 0.164901820 0.717943340 0.073714480 C23 C 0.142353510 0.606350300 0.083046130 C24 C 0.093118220 0.552644260 0.166215110 C25 C 0.068407870 0.616114820 0.237846270 C26 C 0.071622980 0.444527130 0.174547420 C27 C 0.095638150 0.380050200 0.104015340 C28 C 0.165896930 0.544937480 0.014493450 C29 C 0.162830000 1.195115640 0.235674080 C30 C 0.205626510 1.285254990 0.177735150 C31 C 0.240731250 1.160842310 0.064651280 C32 C 0.144005540 0.560327770 0.351984990 C33 C 0.135244080 0.501388780 0.409704940 C34 C 0.036493850 0.567344310 0.523187730 C35 C -0.095136170 1.007887910 0.415229120 C36 C -0.153158630 1.041116080 0.485975190 C37 C -0.159733230 0.934581000 0.575082950 H1 H -0.040033670 0.686465580 0.561125700 H2 H 0.153284650 0.675651980 0.251935790 H3 H -0.104550740 0.807201040 0.578189310 H4 H 0.013228480 0.937854560 0.288983440 H5 H 0.226300710 0.958221560 0.027287780 H6 H 0.085105490 1.016996650 0.336159530 H7 H 0.201688560 0.755734000 0.010800160 H8 H 0.031663700 0.577423780 0.300365320 H9 H 0.272517840 1.153756550 -0.002857030 H10 H 0.133001180 1.210337620 0.301845330 H11 H 0.034995050 0.403782280 0.236159930 H12 H 0.202611690 0.578335590 -0.049718760 H13 H 0.161326260 0.395720220 -0.025436790 H14 H 0.273729890 1.320979800 0.049918120 H15 H -0.223216170 1.021342680 0.615446780 H16 H -0.187518190 0.909321940 0.639232610 H17 H -0.070837130 1.037376580 0.353700480 H18 H 0.071562800 0.469674910 0.537490910 H19 H -0.004194700 0.566234040 0.590749820 H20 H 0.186134170 0.556423770 0.285739320 N1 N 0.243195660 1.258152350 0.091751810 N2 N 0.143806710 0.440093810 0.025128700 N3 N 0.078504900 0.510870660 0.495807780 N4 N -0.182127390 0.998618610 0.564732460 O1 O 0.080408870 0.284656820 0.103711190 O2 O 0.213221190 1.377699820 0.192728900 O3 O 0.168988050 0.446867990 0.394446240 O4 O -0.179261330 1.098590350 0.486544530 #END data_SH1_00354 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 25.6131 _cell_length_b 13.2566 _cell_length_c 21.3013 _cell_angle_alpha 90.0 _cell_angle_beta 151.3389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351960030 0.843149890 0.679734650 C2 C 0.277289160 0.853958730 0.543640390 C3 C 0.211185870 0.764608740 0.466455100 C4 C 0.138554370 0.758318020 0.341424120 C5 C 0.128467790 0.840372330 0.287747290 C6 C 0.194724840 0.930542050 0.364848860 C7 C 0.270002290 0.933427640 0.496036360 C8 C 0.321438130 0.738092730 0.672016890 C9 C 0.238214310 0.693662820 0.545060880 C10 C 0.198976160 0.599716860 0.517151470 C11 C 0.240635230 0.545936310 0.613983340 C12 C 0.324401540 0.590175240 0.741976200 C13 C 0.363014140 0.689334590 0.766491370 C14 C 0.473155850 0.853672230 0.791614180 C15 C 0.521201000 0.934794060 0.878141090 C16 C 0.629033300 0.957229200 0.984840600 C17 C 0.693698530 0.900137150 1.010169120 C18 C 0.645901580 0.818378900 0.923516560 C19 C 0.531948780 0.797772620 0.812451860 C20 C 0.335941430 0.926897560 0.711643890 C21 C 0.437179030 0.979635070 0.829170020 C22 C 0.441197250 1.057478570 0.875362340 C23 C 0.344980150 1.086263050 0.806911840 C24 C 0.242797040 1.033530770 0.688562860 C25 C 0.242880450 0.952045650 0.643977430 C26 C 0.150082610 1.062023260 0.623007370 C27 C 0.148412270 1.142912230 0.665869590 C28 C 0.344363860 1.164469410 0.849227040 C29 C 0.709255790 0.763551410 0.948944750 C30 C 0.822767500 0.782950100 1.058953960 C31 C 0.803197400 0.919548210 1.116688370 C32 C 0.184323790 1.009574160 0.311929890 C33 C 0.109877990 1.008076540 0.181592270 C34 C 0.056318300 0.838061950 0.161808040 C35 C 0.364181460 0.537448910 0.835050080 C36 C 0.326766480 0.438711070 0.812454120 C37 C 0.203894310 0.450664380 0.591046640 H1 H 0.087961240 0.692041870 0.281424890 H2 H 0.320079540 1.000070510 0.554976480 H3 H 0.136476500 0.564673500 0.422546010 H4 H 0.425472240 0.723521220 0.861395340 H5 H 0.667071700 1.017788800 1.051331850 H6 H 0.494903110 0.737081320 0.746749700 H7 H 0.516217940 1.098300230 0.963407710 H8 H 0.167415220 0.911849590 0.555897030 H9 H 0.845450640 0.979004840 1.186272890 H10 H 0.674480930 0.702545500 0.885072180 H11 H 0.073614820 1.023274520 0.534831060 H12 H 0.416781400 1.207836460 0.936381550 H13 H 0.252932690 1.247323720 0.814572050 H14 H 0.942217050 0.879365120 1.216389540 H15 H 0.217163880 0.332052120 0.666304880 H16 H 0.141694870 0.412018750 0.498533010 H17 H 0.426529090 0.569689240 0.930615790 H18 H -0.004525670 0.914009130 0.021488680 H19 H 0.003823170 0.773941790 0.097520560 H20 H 0.233245200 1.077026880 0.368479000 N1 N 0.862070360 0.864619410 1.138135490 N2 N 0.252642220 1.189937510 0.782881620 N3 N 0.048538970 0.916348970 0.113832660 N4 N 0.244537510 0.401812740 0.683944660 O1 O 0.072046750 1.174532050 0.616337810 O2 O 0.886336820 0.739874740 1.090989670 O3 O 0.093777850 1.072880240 0.124884810 O4 O 0.355669470 0.385366890 0.886652290 #END data_SH1_00355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 28.1305 _cell_length_b 8.697 _cell_length_c 24.4227 _cell_angle_alpha 90.0 _cell_angle_beta 41.1023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250125100 0.046646320 0.874044160 C2 C 0.272872330 -0.078601620 0.813585980 C3 C 0.335446370 -0.029422430 0.728484170 C4 C 0.364778990 -0.124068150 0.664308170 C5 C 0.333270360 -0.271413840 0.681862240 C6 C 0.270289660 -0.321692640 0.767359600 C7 C 0.241450920 -0.217706690 0.832718650 C8 C 0.306387810 0.172585420 0.814379460 C9 C 0.355972070 0.124383380 0.728969820 C10 C 0.410666150 0.219771010 0.665395040 C11 C 0.418462290 0.366916030 0.683882940 C12 C 0.368760680 0.416208790 0.769695370 C13 C 0.312055830 0.311470010 0.834393300 C14 C 0.172002860 0.101327350 0.933782930 C15 C 0.130889580 0.079417990 1.019163420 C16 C 0.059655460 0.120655450 1.082792730 C17 C 0.026239160 0.185351510 1.064390400 C18 C 0.067280960 0.207751790 0.978607560 C19 C 0.142146550 0.162406630 0.913849510 C20 C 0.249237880 -0.008768960 0.934428520 C21 C 0.178182470 0.011996920 1.019558900 C22 C 0.165379950 -0.030074280 1.083679070 C23 C 0.222510230 -0.094504450 1.066037460 C24 C 0.294164240 -0.115744080 0.980512080 C25 C 0.304853340 -0.069545540 0.915213970 C26 C 0.349111750 -0.178268750 0.964113310 C27 C 0.339503870 -0.224931170 1.028258220 C28 C 0.212588700 -0.139119580 1.128477860 C29 C 0.034398150 0.270516000 0.961469100 C30 C -0.040031230 0.316316530 1.025068550 C31 C -0.045646070 0.229154990 1.126309320 C32 C 0.240189400 -0.464614460 0.783673970 C33 C 0.268125970 -0.569652140 0.719467040 C34 C 0.360714360 -0.371819530 0.619362600 C35 C 0.376796510 0.558946070 0.786916060 C36 C 0.432880370 0.664727680 0.723376160 C37 C 0.472809140 0.468052050 0.622021740 H1 H 0.411765730 -0.089842190 0.599847020 H2 H 0.194498740 -0.253260950 0.896859730 H3 H 0.448623300 0.186288410 0.600719480 H4 H 0.274480450 0.346275320 0.898758140 H5 H 0.027587090 0.105381160 1.147448460 H6 H 0.173601350 0.178243830 0.849504550 H7 H 0.112495790 -0.015672410 1.148159850 H8 H 0.357939910 -0.084512120 0.851052150 H9 H -0.080235430 0.216622350 1.191868480 H10 H 0.064460820 0.287682360 0.897839880 H11 H 0.402638870 -0.194568910 0.900681980 H12 H 0.161015160 -0.127469150 1.193894300 H13 H 0.259552430 -0.231812630 1.156200650 H14 H -0.128367480 0.321482000 1.152940820 H15 H 0.518828460 0.679124350 0.595511430 H16 H 0.512197690 0.440817570 0.556446770 H17 H 0.340097900 0.596745730 0.850567060 H18 H 0.350433750 -0.582554880 0.591514500 H19 H 0.407474120 -0.343825350 0.553962600 H20 H 0.193312720 -0.503150480 0.847082790 N1 N -0.075678850 0.289732190 1.107191730 N2 N 0.267305840 -0.199436080 1.110073630 N3 N 0.329973870 -0.509746640 0.637685550 N4 N 0.478866480 0.605767020 0.641218940 O1 O 0.383686460 -0.281051790 1.021285170 O2 O -0.074606020 0.372508310 1.017433210 O3 O 0.246222920 -0.697765080 0.726366160 O4 O 0.445166860 0.792756270 0.731084880 #END data_SH1_00356 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.7465 _cell_length_b 19.7285 _cell_length_c 17.0406 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390523600 0.859415440 0.645339990 C2 C 0.430117880 0.903648320 0.701504420 C3 C 0.415159600 0.886850940 0.781997400 C4 C 0.445177520 0.920378540 0.841859360 C5 C 0.491272990 0.971962560 0.824382570 C6 C 0.506575040 0.989140550 0.743509950 C7 C 0.473625290 0.952324650 0.682592890 C8 C 0.351361470 0.815572180 0.702355550 C9 C 0.366937660 0.832915930 0.782518820 C10 C 0.337376420 0.799802120 0.843023900 C11 C 0.291145450 0.748108070 0.826541820 C12 C 0.275224850 0.730380440 0.746005990 C13 C 0.307708680 0.766774690 0.684383130 C14 C 0.348437350 0.900633740 0.588791230 C15 C 0.364391670 0.884327950 0.508446970 C16 C 0.332491650 0.915464060 0.448296300 C17 C 0.283439170 0.964057100 0.465327330 C18 C 0.267119110 0.980720560 0.546048490 C19 C 0.302146350 0.946510400 0.607282100 C20 C 0.432194680 0.817814090 0.588708350 C21 C 0.415680850 0.833616400 0.508396020 C22 C 0.447153870 0.802096560 0.448180280 C23 C 0.496316820 0.753601980 0.465110280 C24 C 0.513195810 0.737438920 0.545797080 C25 C 0.478601890 0.772038090 0.607103240 C26 C 0.560890560 0.690400240 0.561546730 C27 C 0.595841720 0.655462920 0.501329240 C28 C 0.529725270 0.720199670 0.406489100 C29 C 0.219530170 1.027852310 0.561897970 C30 C 0.184160750 1.062416020 0.501753720 C31 C 0.249614900 0.997086220 0.406776390 C32 C 0.551287290 1.039187240 0.727229240 C33 C 0.584559110 1.076369420 0.787054090 C34 C 0.523084090 1.007509860 0.882628360 C35 C 0.230384990 0.680232710 0.730689850 C36 C 0.197567120 0.643468730 0.791228290 C37 C 0.259772520 0.712970240 0.885469010 H1 H 0.434795400 0.908716730 0.902810250 H2 H 0.484427860 0.964448290 0.621935160 H3 H 0.348225740 0.811875970 0.903745910 H4 H 0.296445530 0.754240790 0.623962270 H5 H 0.343568330 0.904114390 0.387447980 H6 H 0.290633170 0.958298030 0.667834790 H7 H 0.435655110 0.813067980 0.387355210 H8 H 0.490535810 0.760622330 0.667630700 H9 H 0.258604290 0.987785690 0.345063870 H10 H 0.207010210 1.040615500 0.621770190 H11 H 0.573824360 0.678004010 0.621392030 H12 H 0.520306520 0.729116780 0.344795380 H13 H 0.599986050 0.650599720 0.380809210 H14 H 0.179175680 1.066527640 0.381243220 H15 H 0.193741400 0.639100340 0.911789540 H16 H 0.268664500 0.722866130 0.947078120 H17 H 0.218187970 0.666649970 0.670960630 H18 H 0.589293400 1.081571760 0.907524330 H19 H 0.514661180 0.998037140 0.944424160 H20 H 0.563027860 1.052362190 0.667242430 N1 N 0.203704320 1.042573880 0.424501070 N2 N 0.575756050 0.674819840 0.424117800 N3 N 0.566220910 1.055791410 0.864487080 N4 N 0.216496880 0.664572310 0.868258710 O1 O 0.638583950 0.613264440 0.508167010 O2 O 0.141475640 1.104665120 0.508679950 O3 O 0.624682040 1.121266660 0.779738430 O4 O 0.157387300 0.598535140 0.784780280 #END data_SH1_00357 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 33.1374 _cell_length_b 20.3993 _cell_length_c 20.5862 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749937400 0.564110700 0.566540170 C2 C 0.768999970 0.522762300 0.512408970 C3 C 0.811249320 0.538785590 0.505434680 C4 C 0.834102000 0.507505920 0.459729160 C5 C 0.816003920 0.459040020 0.419036280 C6 C 0.773499210 0.442654430 0.425778200 C7 C 0.750746000 0.477008390 0.474664470 C8 C 0.785811270 0.605452990 0.589726570 C9 C 0.821544170 0.589416650 0.552781620 C10 C 0.857116520 0.620692780 0.565577750 C11 C 0.858729950 0.669166250 0.615549040 C12 C 0.822887420 0.685562700 0.652932660 C13 C 0.786160950 0.651213340 0.637550180 C14 C 0.714061410 0.605439500 0.543340790 C15 C 0.678325650 0.589392640 0.580273270 C16 C 0.642750770 0.620653770 0.567459740 C17 C 0.641139990 0.669132890 0.517493280 C18 C 0.676986090 0.685542340 0.480124890 C19 C 0.713713070 0.651198370 0.495515870 C20 C 0.730875640 0.522770570 0.620678990 C21 C 0.688621150 0.538769830 0.627628610 C22 C 0.665765740 0.507481180 0.673324980 C23 C 0.683864280 0.459020280 0.714022210 C24 C 0.726374180 0.442662050 0.707308110 C25 C 0.749132840 0.477035530 0.658442030 C26 C 0.743602800 0.395645510 0.746965500 C27 C 0.721442220 0.360923270 0.795853310 C28 C 0.662167250 0.425826680 0.761045650 C29 C 0.675098300 0.732572760 0.431841720 C30 C 0.638828960 0.767258280 0.415826550 C31 C 0.605957250 0.702299830 0.502479710 C32 C 0.756268580 0.395645180 0.386115210 C33 C 0.778422700 0.360948600 0.337201610 C34 C 0.837694960 0.425870880 0.371989150 C35 C 0.824779680 0.732580490 0.701227420 C36 C 0.861047900 0.767276170 0.717228580 C37 C 0.893912210 0.702338240 0.630553850 H1 H 0.865897170 0.518647310 0.453516990 H2 H 0.719007410 0.465426980 0.480390970 H3 H 0.884381520 0.609542370 0.538529300 H4 H 0.759127960 0.662799360 0.664922170 H5 H 0.615483120 0.609493780 0.594497460 H6 H 0.740747960 0.662787840 0.468149390 H7 H 0.633966840 0.518603330 0.679518660 H8 H 0.780877380 0.465483130 0.652743240 H9 H 0.577852440 0.693197040 0.527837760 H10 H 0.701603750 0.745153820 0.403747960 H11 H 0.775215410 0.383103300 0.742366720 H12 H 0.630364250 0.434892370 0.769392070 H13 H 0.663849240 0.356382010 0.832960610 H14 H 0.579413670 0.771729360 0.444551430 H15 H 0.920457600 0.771769340 0.688477020 H16 H 0.922013740 0.693246010 0.605182860 H17 H 0.798278150 0.745149830 0.729335980 H18 H 0.836006360 0.356454220 0.300048060 H19 H 0.869493240 0.434958650 0.363621140 H20 H 0.724660320 0.383081520 0.390734600 N1 N 0.605315590 0.747680580 0.455224760 N2 N 0.679971660 0.380459460 0.798646710 N3 N 0.819888700 0.380508510 0.334383480 N4 N 0.894558110 0.747706290 0.677820150 O1 O 0.733353890 0.318761560 0.833400350 O2 O 0.633597600 0.809414530 0.374513480 O3 O 0.766508140 0.318793500 0.299648780 O4 O 0.866279540 0.809436090 0.758534460 #END data_SH1_00358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 18.5042 _cell_length_b 28.9814 _cell_length_c 13.1948 _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 0.973862480 0.842057640 0.441937680 C2 C 1.009002390 0.838219560 0.337003490 C3 C 0.992450090 0.794054620 0.291821390 C4 C 1.018542260 0.783395050 0.197852220 C5 C 1.062140020 0.816090110 0.144789680 C6 C 1.079021000 0.860610360 0.189785120 C7 C 1.050216070 0.870161440 0.288938680 C8 C 0.935482430 0.795370600 0.451847360 C9 C 0.947427420 0.767817910 0.362140960 C10 C 0.917889430 0.724742610 0.355054940 C11 C 0.875272360 0.707205110 0.436633890 C12 C 0.863019010 0.734739230 0.527156060 C13 C 0.895331790 0.779892600 0.530883190 C14 C 1.028384290 0.851255150 0.527120040 C15 C 1.010195170 0.893357950 0.579918230 C16 C 1.051952040 0.908073890 0.658934470 C17 C 1.113475630 0.881643480 0.688878790 C18 C 1.132110790 0.839231200 0.636096650 C19 C 1.086388570 0.825229550 0.553355810 C20 C 0.922583730 0.883393660 0.451758670 C21 C 0.945411310 0.913038460 0.533769590 C22 C 0.907124660 0.952072880 0.555765290 C23 C 0.844614090 0.963332510 0.497335060 C24 C 0.821313820 0.933659770 0.414682780 C25 C 0.863501750 0.892939760 0.394589860 C26 C 0.760699180 0.944886250 0.358558330 C27 C 0.718041620 0.985256130 0.377417290 C28 C 0.803865230 1.002396010 0.516249130 C29 C 1.191807900 0.813890470 0.665712410 C30 C 1.237944070 0.827273610 0.747848560 C31 C 1.157603010 0.894903860 0.768296090 C32 C 1.121300500 0.892023910 0.137751720 C33 C 1.150446580 0.883136730 0.039035110 C34 C 1.089971090 0.807123230 0.049533890 C35 C 0.821653750 0.717428330 0.605723850 C36 C 0.789067220 0.672581410 0.603390430 C37 C 0.844095360 0.663860590 0.433521790 H1 H 1.006891170 0.750461910 0.162253220 H2 H 1.062241590 0.903189220 0.323678490 H3 H 0.926049530 0.703359980 0.288497640 H4 H 0.886778960 0.800917230 0.597795740 H5 H 1.039452360 0.939574910 0.699825910 H6 H 1.099455550 0.793694260 0.513102380 H7 H 0.923140090 0.974910970 0.616968890 H8 H 0.846931310 0.870400880 0.333246440 H9 H 1.147751660 0.925991320 0.811792200 H10 H 1.206147160 0.782272980 0.626938680 H11 H 0.742895600 0.923037100 0.296881290 H12 H 0.817282910 1.026420980 0.576303450 H13 H 0.715784500 1.040830440 0.474429580 H14 H 1.247164420 0.879340790 0.853088780 H15 H 0.781626380 0.616450780 0.508454630 H16 H 0.850412580 0.641025550 0.369093360 H17 H 0.812203140 0.737638960 0.673430800 H18 H 1.150994210 0.831662490 -0.068383660 H19 H 1.080119760 0.774867520 0.010355970 H20 H 1.134182740 0.925256810 0.170554970 N1 N 1.215137380 0.869366680 0.794831860 N2 N 0.745307730 1.012143160 0.460052060 N3 N 1.130835320 0.838521330 0.001365010 N4 N 0.804249630 0.648242550 0.511374490 O1 O 0.663902950 0.998576470 0.333202660 O2 O 1.291690990 0.807811150 0.780500930 O3 O 1.188144810 0.908054320 -0.013738820 O4 O 0.751775510 0.653806940 0.667722240 #END data_SH1_00359 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9442 _cell_length_b 13.3716 _cell_length_c 35.3559 _cell_angle_alpha 90.0 _cell_angle_beta 123.4199 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.504120300 0.006154060 0.868323190 C2 C 0.309926090 -0.028279590 0.835713370 C3 C 0.257102610 -0.016251070 0.789303610 C4 C 0.088420260 -0.042518980 0.754602210 C5 C -0.034892390 -0.081798620 0.764484130 C6 C 0.017329700 -0.094119960 0.811111570 C7 C 0.196562340 -0.065337730 0.846435570 C8 C 0.556533220 0.039128640 0.835579460 C9 C 0.408111710 0.025018940 0.789221500 C10 C 0.426013050 0.049739010 0.754419340 C11 C 0.591856800 0.089468520 0.764146220 C12 C 0.741821530 0.103877160 0.810720860 C13 C 0.716093440 0.076671930 0.846155120 C14 C 0.523717540 0.089444390 0.900588540 C15 C 0.644153520 0.058444730 0.947131930 C16 C 0.680706940 0.121678780 0.981571440 C17 C 0.599357540 0.218286090 0.971282820 C18 C 0.478014200 0.250001310 0.924518460 C19 C 0.443903090 0.180601030 0.889482470 C20 C 0.626277270 -0.075698280 0.901411620 C21 C 0.706949530 -0.042679330 0.947636040 C22 C 0.821089500 -0.104392590 0.982699600 C23 C 0.859949730 -0.201419680 0.973378170 C24 C 0.779258230 -0.235161930 0.926940900 C25 C 0.659959610 -0.167308730 0.891218850 C26 C 0.817780420 -0.329281150 0.918287400 C27 C 0.936132180 -0.397840720 0.953384040 C28 C 0.974411260 -0.266947120 1.007538720 C29 C 0.399952380 0.343726370 0.914925730 C30 C 0.432259990 0.413799350 0.949329450 C31 C 0.631589690 0.285294340 1.004780880 C32 C -0.103139040 -0.132221470 0.820309060 C33 C -0.282040170 -0.161266120 0.785614220 C34 C -0.207235440 -0.109579080 0.730707700 C35 C 0.901861610 0.142400190 0.819768270 C36 C 0.929979520 0.169903350 0.784961680 C37 C 0.617411480 0.115755030 0.730263370 H1 H 0.045448490 -0.034218710 0.719455530 H2 H 0.237865090 -0.074005050 0.881411120 H3 H 0.316576380 0.039862780 0.719308470 H4 H 0.826451650 0.086901130 0.881093960 H5 H 0.770678330 0.100187710 1.016811490 H6 H 0.353751830 0.202958830 0.854409030 H7 H 0.883419830 -0.081372970 1.017717310 H8 H 0.598560480 -0.191191030 0.856377120 H9 H 0.720112190 0.267918850 1.040500720 H10 H 0.309456390 0.368064890 0.880236030 H11 H 0.758434920 -0.355124300 0.883848770 H12 H 1.040360190 -0.248019370 1.043077220 H13 H 1.092524000 -0.405310250 1.023017870 H14 H 0.577580950 0.424302350 1.018873630 H15 H 0.792409570 0.172023200 0.715365360 H16 H 0.513005050 0.107551940 0.694649090 H17 H 1.014306470 0.153420040 0.854312020 H18 H -0.446410970 -0.166474040 0.716031600 H19 H -0.257413990 -0.102964700 0.695064270 H20 H -0.065624370 -0.141696640 0.854892950 N1 N 0.553219110 0.375701140 0.994120810 N2 N 1.008535440 -0.357795630 0.997784730 N3 N -0.320431530 -0.146316640 0.740986710 N4 N 0.774884870 0.152956720 0.740397400 O1 O 0.979786330 -0.482143390 0.949830950 O2 O 0.371353140 0.497919660 0.944934780 O3 O -0.399179880 -0.195530520 0.789656080 O4 O 1.064341780 0.204357260 0.788867290 #END data_SH1_00360 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3698 _cell_length_b 8.9449 _cell_length_c 32.3211 _cell_angle_alpha 90.0 _cell_angle_beta 66.0063 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364426900 0.709143800 0.131641260 C2 C 0.299268550 0.585375780 0.164330100 C3 C 0.267754380 0.632766560 0.210673370 C4 C 0.208822460 0.539024960 0.245428390 C5 C 0.178703550 0.394383030 0.235668160 C6 C 0.210128390 0.345920850 0.189108260 C7 C 0.272166790 0.448867670 0.153723740 C8 C 0.366754490 0.832255360 0.164266250 C9 C 0.309071820 0.783942740 0.210634440 C10 C 0.301187050 0.876989780 0.245340740 C11 C 0.350170050 1.021819410 0.235503930 C12 C 0.408356040 1.071207300 0.188918340 C13 C 0.414341720 0.968969180 0.153587590 C14 C 0.478812220 0.659074330 0.098578810 C15 C 0.491211640 0.679001420 0.052380450 C16 C 0.587388720 0.641191490 0.017343970 C17 C 0.675267100 0.582067970 0.026668660 C18 C 0.663382660 0.561710760 0.073080770 C19 C 0.560419960 0.603250530 0.108774190 C20 C 0.312851340 0.759842080 0.099389770 C21 C 0.389586660 0.740699900 0.052876910 C22 C 0.360198640 0.779117830 0.018452660 C23 C 0.253485290 0.838098260 0.028726030 C24 C 0.175819880 0.857680760 0.075458720 C25 C 0.210788730 0.815526630 0.110480220 C26 C 0.072669550 0.914881050 0.085035920 C27 C 0.036400360 0.957438770 0.050646270 C28 C 0.219398590 0.878787400 -0.004758280 C29 C 0.749004340 0.504371890 0.081738680 C30 C 0.852052630 0.462394050 0.046670330 C31 C 0.774370800 0.541970090 -0.007464410 C32 C 0.180548550 0.205600490 0.180028490 C33 C 0.118837770 0.101626620 0.214784990 C34 C 0.119123140 0.294983690 0.269503180 C35 C 0.455490810 1.211700820 0.179764130 C36 C 0.450393340 1.314973290 0.214466740 C37 C 0.344719700 1.120534230 0.269286930 H1 H 0.184144880 0.571946890 0.280527080 H2 H 0.296315490 0.414646330 0.118797190 H3 H 0.258311690 0.843373970 0.280456990 H4 H 0.457409600 1.003877910 0.118642200 H5 H 0.598776100 0.655063320 -0.017654450 H6 H 0.550064120 0.588839090 0.143597540 H7 H 0.416316740 0.765832710 -0.016763820 H8 H 0.153964820 0.829362880 0.145529440 H9 H 0.790363830 0.553357330 -0.042982890 H10 H 0.741008550 0.488787260 0.116159060 H11 H 0.014244370 0.929900310 0.119701720 H12 H 0.271874390 0.867995890 -0.040454680 H13 H 0.094235360 0.963462060 -0.018856290 H14 H 0.927949010 0.457541670 -0.022920270 H15 H 0.387168380 1.327689150 0.284009940 H16 H 0.303049900 1.093035330 0.304901280 H17 H 0.498980710 1.249549180 0.145211280 H18 H 0.048275780 0.087513860 0.284335990 H19 H 0.092288120 0.321771950 0.305103250 H20 H 0.203519190 0.168437040 0.145495680 N1 N 0.855640190 0.486626940 0.002292770 N2 N 0.118517280 0.933966370 0.005886140 N3 N 0.091926890 0.159600250 0.259338670 N4 N 0.391549480 1.256114980 0.259050750 O1 O -0.052050260 1.008758010 0.055030170 O2 O 0.932857360 0.410984540 0.050229400 O3 O 0.088265410 -0.024232580 0.210846190 O4 O 0.488618610 1.440893240 0.210462770 #END data_SH1_00361 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.466 _cell_length_b 12.4807 _cell_length_c 19.1912 _cell_angle_alpha 90.0 _cell_angle_beta 108.7367 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204542080 0.800146200 0.661561650 C2 C 0.249653670 0.853939480 0.608250680 C3 C 0.255663390 0.968444080 0.619921650 C4 C 0.293777070 1.032134030 0.578057240 C5 C 0.327506200 0.984915290 0.522873620 C6 C 0.321693710 0.869728630 0.510816520 C7 C 0.280948390 0.806171070 0.556381170 C8 C 0.185434200 0.896156960 0.704914490 C9 C 0.216345780 0.994294760 0.679115330 C10 C 0.205883360 1.089922750 0.710389940 C11 C 0.164340380 1.092195090 0.768554120 C12 C 0.133062170 0.993742990 0.794806270 C13 C 0.145655910 0.895107030 0.760023030 C14 C 0.112245470 0.735469180 0.622581560 C15 C 0.124557430 0.625169180 0.646662910 C16 C 0.050742880 0.553244640 0.618687400 C17 C -0.038351040 0.587723710 0.565675640 C18 C -0.051268400 0.698612650 0.541183030 C19 C 0.028704520 0.771210480 0.572329780 C20 C 0.270855080 0.715011400 0.710492470 C21 C 0.221680970 0.612641040 0.700491840 C22 C 0.267870280 0.525233470 0.739024040 C23 C 0.364749690 0.535714510 0.789068020 C24 C 0.414699970 0.638492470 0.799420010 C25 C 0.362850000 0.728104460 0.757527790 C26 C 0.508529620 0.647765150 0.848018030 C27 C 0.561294720 0.559507360 0.890177230 C28 C 0.414949270 0.449946130 0.829463400 C29 C -0.137850600 0.731171940 0.489822030 C30 C -0.218232870 0.660099150 0.458208020 C31 C -0.115443120 0.518388290 0.535556420 C32 C 0.354557240 0.824815680 0.457220830 C33 C 0.395315770 0.886756710 0.411345930 C34 C 0.366713540 1.045525570 0.478927250 C35 C 0.092925470 0.996836210 0.851173790 C36 C 0.079811280 1.094208570 0.886454470 C37 C 0.152038240 1.186676550 0.802184610 H1 H 0.299099710 1.118346210 0.585733280 H2 H 0.276040220 0.720129190 0.548173080 H3 H 0.228522850 1.164755660 0.692015840 H4 H 0.122744660 0.820888830 0.778877110 H5 H 0.058159270 0.469953340 0.635864390 H6 H 0.020391290 0.854215140 0.554712700 H7 H 0.232537040 0.447457640 0.732507740 H8 H 0.398947230 0.805381910 0.764541050 H9 H -0.112167780 0.434460570 0.550631540 H10 H -0.148214270 0.813521850 0.471227180 H11 H 0.546362030 0.723894420 0.856129220 H12 H 0.383357640 0.370513320 0.825200610 H13 H 0.542271630 0.398855670 0.905500510 H14 H -0.254517290 0.501684880 0.464005750 H15 H 0.104000470 1.256017220 0.881100790 H16 H 0.173271960 1.263705030 0.786128100 H17 H 0.069409210 0.924022580 0.871121510 H18 H 0.426486420 1.043979050 0.395488180 H19 H 0.373830680 1.131835770 0.484127810 H20 H 0.350566790 0.739173400 0.447801610 N1 N -0.198430360 0.553023320 0.485782260 N2 N 0.506045700 0.462111900 0.876142280 N3 N 0.397869360 0.998968870 0.427426840 N4 N 0.112752130 1.186442960 0.856789770 O1 O 0.643757860 0.558178250 0.934389320 O2 O -0.297528990 0.679644010 0.412781330 O3 O 0.426462550 0.856123330 0.362650910 O4 O 0.045490590 1.106624670 0.936348650 #END data_SH1_00362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 21.8239 _cell_length_b 12.6803 _cell_length_c 14.3802 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910370850 0.885781900 0.830661030 C2 C 0.979782350 0.892553930 0.846239470 C3 C 1.004046020 0.790158500 0.870457950 C4 C 1.065250700 0.778336820 0.887390340 C5 C 1.104935480 0.867573840 0.881017270 C6 C 1.080842300 0.970875400 0.856673610 C7 C 1.016034340 0.979139260 0.839497000 C8 C 0.897593060 0.768593740 0.848571970 C9 C 0.953719620 0.714252020 0.871880210 C10 C 0.952743000 0.608644000 0.890566250 C11 C 0.896064940 0.552540200 0.886903270 C12 C 0.839392580 0.606710130 0.863494740 C13 C 0.842884470 0.717994930 0.844410560 C14 C 0.873622990 0.959508390 0.894206890 C15 C 0.836723940 1.030734740 0.839304610 C16 C 0.800240170 1.103471980 0.882245010 C17 C 0.798829080 1.108583400 0.981416020 C18 C 0.835839850 1.037145630 1.037127710 C19 C 0.873500410 0.961978260 0.988529870 C20 C 0.890497570 0.922486720 0.733614110 C21 C 0.847058460 1.008067830 0.740967910 C22 C 0.823344350 1.052803040 0.662405660 C23 C 0.841730170 1.014532830 0.573286760 C24 C 0.885429170 0.928422990 0.565344320 C25 C 0.909051930 0.883994500 0.650207170 C26 C 0.902933830 0.891964720 0.478693520 C27 C 0.879930030 0.935181600 0.393482400 C28 C 0.819211560 1.056876600 0.491515390 C29 C 0.834131760 1.042754050 1.133129750 C30 C 0.796949310 1.117019060 1.182720450 C31 C 0.762747390 1.180594870 1.028511340 C32 C 1.119674100 1.056785980 0.850700570 C33 C 1.184279810 1.050102630 0.867550060 C34 C 1.167224100 0.860154290 0.897435570 C35 C 0.784749060 0.551628700 0.860132540 C36 C 0.780369680 0.440888870 0.878907180 C37 C 0.892404990 0.445649350 0.905170810 H1 H 1.084614920 0.702278780 0.905705130 H2 H 0.997253400 1.055559130 0.821250590 H3 H 0.994261080 0.565995200 0.908245040 H4 H 0.801082970 0.759704020 0.826834570 H5 H 0.772093450 1.157864910 0.842598090 H6 H 0.901414690 0.908074680 1.028931600 H7 H 0.790649150 1.117172140 0.666042750 H8 H 0.941681540 0.819711170 0.645634940 H9 H 0.733743910 1.236745910 0.992596150 H10 H 0.861496680 0.989944850 1.175241680 H11 H 0.935429830 0.827915310 0.472009390 H12 H 0.786505950 1.121178510 0.490909380 H13 H 0.820595430 1.050818470 0.349087930 H14 H 0.735754590 1.236640880 1.155783460 H15 H 0.836204970 0.316580380 0.914702620 H16 H 0.932314990 0.399080950 0.923174360 H17 H 0.742309750 0.591195230 0.842782410 H18 H 1.249048080 0.939263710 0.903090420 H19 H 1.189062340 0.786328680 0.915947570 H20 H 1.102211260 1.134016470 0.832630550 N1 N 0.762315920 1.183635440 1.121866150 N2 N 0.837318950 1.019325400 0.408624220 N3 N 1.203477850 0.945423530 0.890949110 N4 N 0.838461630 0.394871540 0.901205670 O1 O 0.891984960 0.909603480 0.313630360 O2 O 0.791785740 1.129174670 1.266643380 O3 O 1.222743840 1.120029580 0.864343190 O4 O 0.735020360 0.384397790 0.878055780 #END data_SH1_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 13.2686 _cell_length_b 28.4601 _cell_length_c 13.9062 _cell_angle_alpha 90.0 _cell_angle_beta 35.4294 _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 0.852279580 0.896527650 0.795616350 C2 C 1.027870730 0.880964780 0.700529400 C3 C 1.008135440 0.837815180 0.769513810 C4 C 1.149187040 0.817688920 0.703039850 C5 C 1.315670120 0.839521050 0.565399750 C6 C 1.336526430 0.882951980 0.495309140 C7 C 1.183879610 0.902730490 0.569835970 C8 C 0.730183870 0.857659770 0.926254920 C9 C 0.825854370 0.823542980 0.907725890 C10 C 0.741688210 0.785782250 1.012016500 C11 C 0.559151880 0.780285200 1.139002240 C12 C 0.462008610 0.814481840 1.158395790 C13 C 0.556740420 0.853635280 1.045372210 C14 C 0.797415990 0.945821870 0.870905220 C15 C 0.770447620 0.975899880 0.809513050 C16 C 0.720763250 1.021550180 0.860996610 C17 C 0.695739170 1.039265120 0.975518120 C18 C 0.722628880 1.009197010 1.037846760 C19 C 0.774940200 0.961381920 0.979759320 C20 C 0.853693440 0.901664540 0.684730920 C21 C 0.804914380 0.948861370 0.695507240 C22 C 0.797821270 0.961105130 0.606123240 C23 C 0.838829180 0.927053190 0.502323420 C24 C 0.888026310 0.879483410 0.490857040 C25 C 0.893512190 0.868358620 0.587533320 C26 C 0.927510850 0.846776390 0.389935630 C27 C 0.922787620 0.857194100 0.292814400 C28 C 0.833816210 0.937519720 0.409146360 C29 C 0.698025060 1.026703350 1.148736220 C30 C 0.646006600 1.074180150 1.207933330 C31 C 0.645481650 1.085156460 1.031800770 C32 C 1.498337950 0.903809550 0.362014240 C33 C 1.651710950 0.884653180 0.286208850 C34 C 1.462787210 0.820700170 0.493263370 C35 C 0.285259120 0.808823890 1.281780870 C36 C 0.188770500 0.770097200 1.395407270 C37 C 0.467406900 0.742758690 1.247965920 H1 H 1.137819850 0.785290220 0.752571890 H2 H 1.196960430 0.935106930 0.519198130 H3 H 0.810560600 0.759662730 1.000699330 H4 H 0.486444130 0.879490510 1.057971060 H5 H 0.699668960 1.044862320 0.816736510 H6 H 0.795614590 0.938444990 1.024891580 H7 H 0.761556280 0.996318120 0.612044230 H8 H 0.929912260 0.833053940 0.580552820 H9 H 0.622565040 1.109980570 0.991903400 H10 H 0.717680410 1.004617710 1.195891010 H11 H 0.964281940 0.811275880 0.380508860 H12 H 0.798554240 0.972054480 0.410161760 H13 H 0.869073300 0.912765790 0.244692060 H14 H 0.586080980 1.134544330 1.180119730 H15 H 0.229547420 0.710874450 1.445543770 H16 H 0.529295010 0.715647100 1.242536590 H17 H 0.211739550 0.834072720 1.297278950 H18 H 1.724840710 0.827961840 0.311812510 H19 H 1.459220510 0.788463270 0.537461960 H20 H 1.515280570 0.936136400 0.308908470 N1 N 0.622890690 1.100879860 1.139564440 N2 N 0.873065190 0.904790830 0.312529270 N3 N 1.617776350 0.841994750 0.363875020 N4 N 0.295708180 0.738468090 1.366257890 O1 O 0.954763860 0.831371290 0.200022520 O2 O 0.620550520 1.093384150 1.305036200 O3 O 1.800246400 0.899851410 0.168968380 O4 O 0.033736610 0.761523100 1.508331950 #END data_SH1_00364 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 49.0409 _cell_length_b 8.5156 _cell_length_c 24.5756 _cell_angle_alpha 90.0 _cell_angle_beta 54.1963 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115367210 0.934433330 0.886968560 C2 C 0.142350940 0.808414350 0.864462330 C3 C 0.165533090 0.857519790 0.879343690 C4 C 0.191663690 0.762227940 0.863357570 C5 C 0.195891960 0.614283050 0.831942890 C6 C 0.172658250 0.564074190 0.816815570 C7 C 0.145544980 0.668751610 0.834672390 C8 C 0.125617410 1.060731210 0.916286180 C9 C 0.155285380 1.012016990 0.911081220 C10 C 0.168753280 1.107612500 0.934310690 C11 C 0.153355960 1.255481280 0.963673160 C12 C 0.123491630 1.305292560 0.969080250 C13 C 0.110291580 1.200308540 0.943849330 C14 C 0.114040490 0.995085420 0.829794660 C15 C 0.080915340 0.971232910 0.845792230 C16 C 0.074200510 1.017051220 0.801483280 C17 C 0.100056500 1.088445440 0.739473470 C18 C 0.133455130 1.112837650 0.723033320 C19 C 0.139240900 1.062478330 0.771407870 C20 C 0.079459840 0.873458290 0.937331350 C21 C 0.059740680 0.896751100 0.911639620 C22 C 0.026862710 0.850536680 0.948688650 C23 C 0.012175950 0.779285100 1.012752100 C24 C 0.031867540 0.755466950 1.038935580 C25 C 0.066389140 0.806234120 0.997953070 C26 C 0.017400080 0.686327420 1.101037020 C27 C -0.016906870 0.635044210 1.142531740 C28 C -0.020967480 0.730256480 1.052356080 C29 C 0.158315120 1.182101890 0.662842510 C30 C 0.153032800 1.232960710 0.614082090 C31 C 0.094657980 1.137088470 0.692801860 C32 C 0.176983350 0.420569390 0.786375420 C33 C 0.203809340 0.314839820 0.768233600 C34 C 0.221883440 0.513212020 0.814664730 C35 C 0.108774910 1.448728920 0.997609130 C36 C 0.121547820 1.554764680 1.022988960 C37 C 0.165914940 1.356856960 0.987993940 H1 H 0.209422070 0.796384540 0.874004070 H2 H 0.127971200 0.633259150 0.823775380 H3 H 0.191020480 1.073755460 0.930993930 H4 H 0.088034700 1.235493310 0.947454210 H5 H 0.049529790 1.000444100 0.812302850 H6 H 0.163996520 1.079709880 0.760003670 H7 H 0.011512460 0.866713570 0.930524980 H8 H 0.081457930 0.789432860 1.016669970 H9 H 0.070560140 1.123512530 0.700901520 H10 H 0.183256640 1.200802440 0.650121890 H11 H 0.031834810 0.668057810 1.120987930 H12 H -0.037460370 0.743398770 1.036807060 H13 H -0.058423840 0.627973960 1.141094260 H14 H 0.115269560 1.239191160 0.600971590 H15 H 0.160287090 1.568784420 1.033052970 H16 H 0.188053910 1.329273710 0.986008650 H17 H 0.086542100 1.486918800 1.001874870 H18 H 0.244367200 0.301437230 0.772667050 H19 H 0.240341940 0.541105540 0.824077450 H20 H 0.159833230 0.382079430 0.774901210 N1 N 0.119446000 1.203928890 0.634867880 N2 N -0.034127370 0.663548330 1.112424950 N3 N 0.225256230 0.374730970 0.785147980 N4 N 0.150914220 1.495255230 1.015376810 O1 O -0.032274840 0.573018770 1.197774790 O2 O 0.172929270 1.295007000 0.559666110 O3 O 0.210082120 0.186177200 0.741381190 O4 O 0.110750890 1.683394080 1.049001300 #END data_SH1_00365 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.2788 _cell_length_b 15.9252 _cell_length_c 40.3377 _cell_angle_alpha 90.0 _cell_angle_beta 147.481 _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 0.008909040 0.501432810 0.130268510 C2 C 0.090721850 0.490626480 0.198066700 C3 C 0.050911490 0.432532400 0.203278720 C4 C 0.111428820 0.413782540 0.259920880 C5 C 0.213937950 0.451872860 0.313747840 C6 C 0.254532090 0.510399400 0.308859310 C7 C 0.187679080 0.528042570 0.248131830 C8 C -0.081861760 0.443311070 0.097327270 C9 C -0.054764040 0.403555210 0.141593150 C10 C -0.124812960 0.349000710 0.122019180 C11 C -0.224639270 0.331600730 0.057733540 C12 C -0.252458210 0.371380600 0.012913640 C13 C -0.175903260 0.428365170 0.035902910 C14 C -0.026661760 0.592747680 0.108042880 C15 C -0.004718130 0.619639880 0.085196650 C16 C -0.030237180 0.699310260 0.063043830 C17 C -0.078590410 0.755615380 0.062620870 C18 C -0.100919060 0.728986130 0.085537230 C19 C -0.072492130 0.644424230 0.108388520 C20 C 0.053467760 0.479044880 0.117651930 C21 C 0.044351590 0.550016750 0.091082640 C22 C 0.079465350 0.543665040 0.076203800 C23 C 0.125090370 0.466668620 0.087063080 C24 C 0.134523480 0.394972470 0.113788230 C25 C 0.096325460 0.404890910 0.128635400 C26 C 0.178849150 0.320694510 0.124122630 C27 C 0.217303000 0.309640230 0.109655370 C28 C 0.161935150 0.456743830 0.072908220 C29 C -0.147777760 0.784011830 0.084916110 C30 C -0.176617910 0.868387440 0.062364540 C31 C -0.106095100 0.836913530 0.040726920 C32 C 0.353912920 0.546946500 0.361280810 C33 C 0.421570010 0.530167180 0.422093150 C34 C 0.278532110 0.435188440 0.372206930 C35 C -0.349344380 0.354086660 -0.049239330 C36 C -0.426534360 0.297569220 -0.072984020 C37 C -0.298518040 0.276935020 0.035358430 H1 H 0.083353320 0.370354860 0.265079490 H2 H 0.216645110 0.571533310 0.243596730 H3 H -0.106367620 0.318320550 0.154331110 H4 H -0.195279690 0.458618170 0.003153210 H5 H -0.014578220 0.721047700 0.045628090 H6 H -0.088539190 0.623466020 0.125667850 H7 H 0.073525660 0.596047170 0.056197460 H8 H 0.102699110 0.352086470 0.148593650 H9 H -0.092366300 0.861999660 0.022800570 H10 H -0.164740360 0.764817900 0.101862030 H11 H 0.186243470 0.266956180 0.143993390 H12 H 0.158062200 0.506833580 0.052878810 H13 H 0.231307850 0.376881940 0.073125440 H14 H -0.171377750 0.947973730 0.024758360 H15 H -0.445459030 0.221608240 -0.041344800 H16 H -0.284430820 0.244560420 0.065435640 H17 H -0.370829130 0.383358360 -0.082979160 H18 H 0.421401940 0.459345900 0.464680920 H19 H 0.254673430 0.392407240 0.380133430 H20 H 0.384876520 0.590587140 0.358153540 N1 N -0.151502390 0.888529280 0.040876640 N2 N 0.204513450 0.383591080 0.083629070 N3 N 0.374622070 0.471932290 0.422041500 N4 N -0.391812780 0.261727360 -0.025363250 O1 O 0.257633370 0.247476580 0.116683490 O2 O -0.218028770 0.922169630 0.059580250 O3 O 0.510108100 0.558498270 0.471341080 O4 O -0.513983300 0.277632490 -0.126467610 #END data_SH1_00366 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1769 _cell_length_b 21.2167 _cell_length_c 17.0417 _cell_angle_alpha 90.0 _cell_angle_beta 53.1205 _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 0.358489490 0.163610530 0.776027670 C2 C 0.306605200 0.172053640 0.884375390 C3 C 0.296662550 0.238239130 0.908166200 C4 C 0.252312500 0.256424760 1.001310610 C5 C 0.215990110 0.209728420 1.074730160 C6 C 0.225731410 0.143026220 1.051325550 C7 C 0.273014830 0.126336170 0.952126860 C8 C 0.377112160 0.232038190 0.740495600 C9 C 0.339828840 0.274969850 0.820065710 C10 C 0.348809490 0.338537590 0.804357210 C11 C 0.395126060 0.362168860 0.709087540 C12 C 0.432827680 0.319242530 0.628649400 C13 C 0.421553480 0.252703850 0.649012950 C14 C 0.472034300 0.124345930 0.718377780 C15 C 0.458039570 0.070089820 0.674981520 C16 C 0.549043500 0.028580770 0.620207320 C17 C 0.657709760 0.039159630 0.606185260 C18 C 0.672439160 0.093666700 0.649633180 C19 C 0.573894830 0.135971100 0.706697550 C20 C 0.278182830 0.125995800 0.760884960 C21 C 0.339336090 0.071098730 0.701013050 C22 C 0.283672610 0.030833610 0.678404220 C23 C 0.165045070 0.043334110 0.714242210 C24 C 0.102938180 0.098493820 0.774538400 C25 C 0.165505160 0.139441220 0.796251670 C26 C -0.011945910 0.110158200 0.808881210 C27 C -0.075645260 0.069954740 0.788052290 C28 C 0.104460320 0.004184040 0.693652080 C29 C 0.778050760 0.103475030 0.635593370 C30 C 0.877081530 0.061900770 0.579058470 C31 C 0.752697540 -0.001294430 0.551446000 C32 C 0.190311370 0.098185150 1.122976360 C33 C 0.143059360 0.113885380 1.222073890 C34 C 0.170507260 0.225454380 1.170142570 C35 C 0.477550150 0.342622860 0.536667360 C36 C 0.489441390 0.408672760 0.515003010 C37 C 0.406193140 0.426026610 0.689053140 H1 H 0.243935880 0.305828830 1.021058380 H2 H 0.280923110 0.076817910 0.933331530 H3 H 0.321419670 0.371774230 0.862887770 H4 H 0.449229670 0.219983660 0.589917010 H5 H 0.540776840 -0.012531970 0.586832900 H6 H 0.583261860 0.176871060 0.739665880 H7 H 0.327654140 -0.010722620 0.633572220 H8 H 0.120593190 0.180808560 0.841106390 H9 H 0.749502970 -0.043033440 0.516451250 H10 H 0.789932040 0.143897890 0.667604180 H11 H -0.058969050 0.151077810 0.853814710 H12 H 0.143880660 -0.037922900 0.649325300 H13 H -0.050814340 -0.011846000 0.712919860 H14 H 0.923006570 -0.020060230 0.499260200 H15 H 0.457867660 0.493786090 0.584714010 H16 H 0.380311960 0.461340380 0.744566320 H17 H 0.505861780 0.311080250 0.476296610 H18 H 0.103820320 0.192480880 1.307422680 H19 H 0.160124250 0.273957410 1.194019950 H20 H 0.197184040 0.048415940 1.106329890 N1 N 0.853890970 0.009820850 0.539463040 N2 N -0.007107770 0.017090620 0.728354600 N3 N 0.137039760 0.180534340 1.237717360 N4 N 0.450059780 0.446935540 0.598733490 O1 O -0.176520320 0.075463300 0.814166960 O2 O 0.973906250 0.065737820 0.561806210 O3 O 0.109151930 0.078624280 1.291007850 O4 O 0.527408260 0.434583150 0.437216100 #END data_SH1_00367 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 24.7266 _cell_length_b 8.7018 _cell_length_c 24.4747 _cell_angle_alpha 90.0 _cell_angle_beta 133.6108 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.256664290 0.044328030 0.272105680 C2 C 0.280674820 -0.080857210 0.248372810 C3 C 0.346020320 -0.032165160 0.263901510 C4 C 0.376862580 -0.126842030 0.247015890 C5 C 0.344177780 -0.273736970 0.214021530 C6 C 0.278408910 -0.323524180 0.198235070 C7 C 0.248066250 -0.219525960 0.217088900 C8 C 0.315272910 0.169692230 0.302839810 C9 C 0.367208970 0.121250180 0.297258080 C10 C 0.424231820 0.216124220 0.321588820 C11 C 0.432121160 0.362972250 0.352472830 C12 C 0.380060450 0.412503950 0.358267450 C13 C 0.320951830 0.308307520 0.331834080 C14 C 0.176258990 0.099800440 0.207215300 C15 C 0.132769290 0.078047280 0.226032510 C16 C 0.059253910 0.119962150 0.175855810 C17 C 0.025818490 0.185208790 0.104938550 C18 C 0.069244600 0.207455810 0.085613250 C19 C 0.146461630 0.161388490 0.140424710 C20 C 0.254450790 -0.011366380 0.329995750 C21 C 0.180648020 0.009970720 0.301214140 C22 C 0.166287990 -0.032232960 0.343928460 C23 C 0.224520610 -0.097367530 0.416956690 C24 C 0.298938120 -0.119184740 0.446297130 C25 C 0.311183880 -0.072818850 0.399083860 C26 C 0.354933430 -0.182389630 0.517093660 C27 C 0.343807580 -0.229228780 0.564884490 C28 C 0.213114300 -0.142146810 0.462577780 C29 C 0.036321870 0.270757120 0.016780760 C30 C -0.040428270 0.317279350 -0.038478530 C31 C -0.048318860 0.229706930 0.052052710 C32 C 0.247189090 -0.466011710 0.166262710 C33 C 0.276590340 -0.571054050 0.147110600 C34 C 0.373055600 -0.374151870 0.195779480 C35 C 0.388208140 0.554950070 0.388274190 C36 C 0.446665590 0.660191650 0.414865410 C37 C 0.488770640 0.463587300 0.377952700 H1 H 0.425935260 -0.092977340 0.258120770 H2 H 0.199031940 -0.254716990 0.205720770 H3 H 0.463983180 0.182452130 0.318018720 H4 H 0.281597380 0.343297600 0.335706430 H5 H 0.025374180 0.104819060 0.188627230 H6 H 0.179713280 0.177101480 0.126988060 H7 H 0.111334650 -0.017411350 0.323608100 H8 H 0.366335290 -0.088209510 0.420037580 H9 H -0.084770890 0.217335950 0.061724370 H10 H 0.068148360 0.287815020 0.001845330 H11 H 0.410514970 -0.199123470 0.539461360 H12 H 0.159467640 -0.130099290 0.445248890 H13 H 0.260064370 -0.235622630 0.564072140 H14 H -0.132659940 0.323048590 -0.052620090 H15 H 0.536515600 0.674008290 0.425274430 H16 H 0.530007820 0.436143690 0.375780150 H17 H 0.349765130 0.592923820 0.392840340 H18 H 0.362682440 -0.584467510 0.151602030 H19 H 0.421902060 -0.346507070 0.205586510 H20 H 0.198239120 -0.504179990 0.154286860 N1 N -0.078312630 0.290791390 -0.014215840 N2 N 0.268920010 -0.203130680 0.531040750 N3 N 0.341157290 -0.511648970 0.164780490 N4 N 0.494858420 0.601032300 0.406757660 O1 O 0.388697330 -0.285926310 0.627911760 O2 O -0.075271340 0.373985800 -0.100655600 O3 O 0.253915670 -0.698810590 0.118897080 O4 O 0.459284640 0.787926250 0.442214260 #END data_SH1_00368 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6989 _cell_length_b 22.835 _cell_length_c 18.0161 _cell_angle_alpha 90.0 _cell_angle_beta 47.1866 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.017606730 0.704685730 0.957727350 C2 C -0.021658160 0.687776500 1.056383630 C3 C -0.011462490 0.738201880 1.099654020 C4 C -0.042011440 0.732859830 1.188134720 C5 C -0.083927950 0.677286450 1.237375620 C6 C -0.094428950 0.626341370 1.194274520 C7 C -0.061123910 0.634285720 1.100945080 C8 C 0.051312490 0.770146040 0.949286060 C9 C 0.033210520 0.788640380 1.034078410 C10 C 0.057852560 0.845617910 1.041537840 C11 C 0.101455190 0.886621600 0.965222190 C12 C 0.119894380 0.868323950 0.879663630 C13 C 0.092604460 0.807812550 0.875319780 C14 C 0.143038420 0.668995430 0.866110950 C15 C 0.099401360 0.638936120 0.820151000 C16 C 0.195148180 0.604474040 0.737003810 C17 C 0.338151290 0.598397650 0.695975980 C18 C 0.382838990 0.628522610 0.741827350 C19 C 0.277900900 0.664295030 0.829310640 C20 C -0.102293350 0.691814840 0.959150110 C21 C -0.050825400 0.652907460 0.877124230 C22 C -0.140695810 0.635705400 0.864372030 C23 C -0.285346330 0.656368200 0.932444070 C24 C -0.337900400 0.695536950 1.015172510 C25 C -0.238943600 0.712363090 1.025318270 C26 C -0.478193580 0.715286140 1.080678210 C27 C -0.578231200 0.699018850 1.071793580 C28 C -0.380927590 0.640364280 0.923109970 C29 C 0.521594740 0.622343490 0.701488900 C30 C 0.627500730 0.586939320 0.614489860 C31 C 0.439453620 0.564108300 0.611955530 C32 C -0.135107660 0.572719480 1.242571030 C33 C -0.168656510 0.563963660 1.335476930 C34 C -0.116053220 0.669369530 1.327031930 C35 C 0.162146250 0.908389250 0.806173850 C36 C 0.189798020 0.968777110 0.809202260 C37 C 0.127849370 0.944801840 0.968953050 H1 H -0.035165660 0.770058710 1.222192660 H2 H -0.068380560 0.596781080 1.067693670 H3 H 0.045018820 0.860616690 1.104466950 H4 H 0.105811010 0.793373170 0.812063180 H5 H 0.165051530 0.581431400 0.701078280 H6 H 0.309295430 0.687086740 0.864517590 H7 H -0.104668830 0.606513550 0.803369810 H8 H -0.276245240 0.741553730 1.086566780 H9 H 0.415495530 0.540131630 0.573023550 H10 H 0.555949730 0.644578670 0.735035370 H11 H -0.518385640 0.744449520 1.142498940 H12 H -0.350952000 0.611362900 0.863732260 H13 H -0.585699270 0.648510300 0.980858990 H14 H 0.646723610 0.533976360 0.513408150 H15 H 0.187858940 1.024951080 0.899436920 H16 H 0.116800800 0.962215350 1.029907640 H17 H 0.176183250 0.895224080 0.742186580 H18 H -0.178528940 0.611186960 1.437352900 H19 H -0.111063360 0.704895060 1.364439770 H20 H -0.143261680 0.534526850 1.211134800 N1 N 0.573223940 0.559188400 0.574969730 N2 N -0.516418140 0.660463550 0.988255800 N3 N -0.155191240 0.616585440 1.371698660 N4 N 0.168736480 0.982419090 0.896103720 O1 O -0.703672720 0.713598320 1.124729170 O2 O 0.752260180 0.578260640 0.572531460 O3 O -0.205498600 0.519007580 1.384591290 O4 O 0.227335210 1.007823580 0.749113000 #END data_SH1_00369 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.1183 _cell_length_b 8.8918 _cell_length_c 37.4526 _cell_angle_alpha 90.0 _cell_angle_beta 72.0536 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386089250 0.351676430 0.390811640 C2 C 0.342186180 0.229019090 0.369766090 C3 C 0.237227980 0.277725570 0.362603510 C4 C 0.183289240 0.185120660 0.344081570 C5 C 0.231192030 0.040357600 0.331896300 C6 C 0.336806950 -0.009425320 0.339004270 C7 C 0.390291390 0.092355790 0.358621540 C8 C 0.294995350 0.475609850 0.394901580 C9 C 0.208335460 0.428725080 0.377992550 C10 C 0.118702110 0.522690630 0.378483570 C11 C 0.111295980 0.667061170 0.395760530 C12 C 0.198198780 0.715013510 0.412835580 C13 C 0.290877400 0.611848800 0.411575160 C14 C 0.397240530 0.298239050 0.428483480 C15 C 0.514917070 0.317725870 0.429189210 C16 C 0.544072480 0.277071280 0.460290570 C17 C 0.457732790 0.215421620 0.491985170 C18 C 0.339115470 0.195490220 0.491477810 C19 C 0.312863550 0.240072030 0.458038180 C20 C 0.509949890 0.403810430 0.370087840 C21 C 0.583934170 0.382365790 0.393431020 C22 C 0.698368590 0.421573390 0.380350390 C23 C 0.744188450 0.483659710 0.343574770 C24 C 0.670247420 0.505572000 0.319921390 C25 C 0.550315990 0.462467910 0.335015340 C26 C 0.715502700 0.565773730 0.284345560 C27 C 0.834607720 0.609320080 0.268843610 C28 C 0.859307830 0.525275940 0.328913360 C29 C 0.256160840 0.135689370 0.522324670 C30 C 0.280645120 0.090668020 0.555843920 C31 C 0.482392450 0.172396180 0.524189210 C32 C 0.382465650 -0.149852000 0.327086840 C33 C 0.330473350 -0.252677660 0.307529490 C34 C 0.180231260 -0.057926040 0.313041630 C35 C 0.190217990 0.855073410 0.429491580 C36 C 0.098638370 0.959252610 0.431020790 C37 C 0.022485760 0.766660570 0.397067270 H1 H 0.104366180 0.219042470 0.338355140 H2 H 0.469113550 0.057141400 0.364168090 H3 H 0.052503180 0.490152770 0.365979480 H4 H 0.356472720 0.645683040 0.424167800 H5 H 0.631839740 0.290551830 0.461527570 H6 H 0.224860490 0.226021640 0.457150610 H7 H 0.755756350 0.406602310 0.397326560 H8 H 0.493874100 0.478010380 0.317777380 H9 H 0.568391680 0.183258050 0.527007400 H10 H 0.167624770 0.120396940 0.522236610 H11 H 0.661217570 0.582544740 0.266513080 H12 H 0.920529530 0.512902920 0.344568420 H13 H 0.984512640 0.613546980 0.283706610 H14 H 0.418283190 0.083497010 0.577062520 H15 H -0.047679070 0.974010310 0.414335920 H16 H -0.045925020 0.740246920 0.385061290 H17 H 0.254440710 0.891855590 0.442280290 H18 H 0.189284070 -0.264717120 0.288112040 H19 H 0.101447620 -0.030115910 0.306561010 H20 H 0.461034950 -0.187993510 0.332233350 N1 N 0.399447400 0.114718900 0.553590070 N2 N 0.900075020 0.583392560 0.294221390 N3 N 0.227191440 -0.193453490 0.301905130 N4 N 0.017685930 0.901781440 0.413502780 O1 O 0.883877270 0.663206240 0.238034100 O2 O 0.214961760 0.036926680 0.584589630 O3 O 0.362731630 -0.378507650 0.295750320 O4 O 0.082788650 1.084907930 0.444866130 #END data_SH1_00370 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8719 _cell_length_b 17.5596 _cell_length_c 36.0975 _cell_angle_alpha 90.0 _cell_angle_beta 154.1464 _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 0.188089660 0.217298510 0.682437490 C2 C 0.338017870 0.205178370 0.775302090 C3 C 0.394167530 0.153788760 0.780180600 C4 C 0.527003730 0.135087650 0.857381560 C5 C 0.609673270 0.166567780 0.932953670 C6 C 0.553860420 0.218330940 0.928536930 C7 C 0.413356470 0.236225500 0.845669720 C8 C 0.164629040 0.167343330 0.634815820 C9 C 0.287998150 0.130625000 0.694156030 C10 C 0.289655990 0.083306560 0.665068220 C11 C 0.169037950 0.070443950 0.575922930 C12 C 0.044494060 0.107203510 0.515821420 C13 C 0.048074440 0.156519570 0.549705820 C14 C 0.099046000 0.195604210 0.664657520 C15 C 0.019351830 0.260120690 0.630715550 C16 C -0.067403680 0.253235380 0.610337260 C17 C -0.078739650 0.182079170 0.622763400 C18 C 0.001143760 0.116896280 0.656892180 C19 C 0.091046390 0.127115030 0.677353570 C20 C 0.150693430 0.301081050 0.654993510 C21 C 0.050980770 0.324708760 0.624800790 C22 C 0.003306250 0.397628500 0.597116420 C23 C 0.052550170 0.450148020 0.598234390 C24 C 0.152904190 0.426773690 0.628532840 C25 C 0.199855700 0.349327530 0.656999340 C26 C 0.199934590 0.478093420 0.629358710 C27 C 0.154423140 0.555384240 0.601293310 C28 C 0.007864240 0.524614470 0.570983450 C29 C -0.010609870 0.048238110 0.668672130 C30 C -0.099503630 0.036983210 0.648692650 C31 C -0.164916150 0.171894500 0.603227390 C32 C 0.634802500 0.248492680 1.002115260 C33 C 0.774812090 0.231350010 1.085133890 C34 C 0.744696370 0.149601970 1.012737650 C35 C -0.071758100 0.094362470 0.429614010 C36 C -0.077278220 0.045483560 0.394708900 C37 C 0.164936230 0.023133920 0.542976400 H1 H 0.571613140 0.096622150 0.862765670 H2 H 0.369996700 0.274732180 0.841145240 H3 H 0.381002580 0.055043510 0.708317910 H4 H -0.043852010 0.184419420 0.505837180 H5 H -0.128377860 0.300828320 0.584751240 H6 H 0.151427730 0.079133020 0.702879150 H7 H -0.071588890 0.416791970 0.574134070 H8 H 0.274678760 0.330880930 0.679801800 H9 H -0.228149800 0.217341360 0.577527820 H10 H 0.048379380 -0.000629090 0.694027570 H11 H 0.274624630 0.461277980 0.651785060 H12 H -0.066708020 0.546873540 0.547422150 H13 H 0.022677360 0.627242390 0.552681260 H14 H -0.236918040 0.097363780 0.601086840 H15 H 0.047957180 -0.022677320 0.435247610 H16 H 0.252942770 -0.006550290 0.583085430 H17 H -0.164987620 0.121440110 0.384343840 H18 H 0.918893020 0.167301390 1.140940550 H19 H 0.794578650 0.111601560 1.021955790 H20 H 0.594265220 0.287074140 0.999534160 N1 N -0.173540610 0.104310800 0.615566500 N2 N 0.055961940 0.572800040 0.572752570 N3 N 0.820084170 0.180041850 1.082763590 N4 N 0.050045240 0.012077750 0.458820690 O1 O 0.188462740 0.605397820 0.599129030 O2 O -0.118154620 -0.020576580 0.656365460 O3 O 0.855529870 0.254404650 1.154020030 O4 O -0.173373100 0.029969860 0.320327410 #END data_SH1_00371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 10.3031 _cell_length_b 38.2653 _cell_length_c 8.9422 _cell_angle_alpha 90.0 _cell_angle_beta 87.4209 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274381940 0.353492310 0.024399150 C2 C 0.384749130 0.377657500 0.069530660 C3 C 0.347740570 0.413805610 0.052352510 C4 C 0.432224270 0.439819070 0.086539880 C5 C 0.556926460 0.431064730 0.139170410 C6 C 0.594845830 0.394740400 0.156745180 C7 C 0.502314320 0.368319380 0.119221180 C8 C 0.170411500 0.379700790 -0.020383860 C9 C 0.216491380 0.415056920 -0.002695550 C10 C 0.138807540 0.442615930 -0.036517950 C11 C 0.012194120 0.436255940 -0.089271530 C12 C -0.034838680 0.400741240 -0.107353460 C13 C 0.050768830 0.372622710 -0.070202760 C14 C 0.315064740 0.327991270 -0.101466020 C15 C 0.293579740 0.292360410 -0.052946960 C16 C 0.323403250 0.265337000 -0.148220360 C17 C 0.375756200 0.272527600 -0.295573220 C18 C 0.397635130 0.308323390 -0.345187350 C19 C 0.364619900 0.335853440 -0.240545270 C20 C 0.227326370 0.328619340 0.149946130 C21 C 0.239858900 0.292744870 0.101003390 C22 C 0.203310740 0.266195520 0.195948440 C23 C 0.152830410 0.274120510 0.343381280 C24 C 0.139933790 0.310164570 0.393419140 C25 C 0.179791060 0.337174620 0.289109800 C26 C 0.090942560 0.317552410 0.536443640 C27 C 0.050789900 0.291029590 0.641809790 C28 C 0.114386820 0.248295890 0.444105090 C29 C 0.448373480 0.314999850 -0.488132320 C30 C 0.481826150 0.287951780 -0.593817100 C31 C 0.407654150 0.246201150 -0.396617250 C32 C 0.715856920 0.386547610 0.207785680 C33 C 0.809224040 0.412475540 0.245674160 C34 C 0.646239930 0.456320650 0.175395590 C35 C -0.157626780 0.394870980 -0.158512900 C36 C -0.244188330 0.422513780 -0.196046130 C37 C -0.070492660 0.463150830 -0.125160930 H1 H 0.406773880 0.467171160 0.074609640 H2 H 0.528908150 0.341089010 0.131638240 H3 H 0.171124370 0.469417560 -0.024201460 H4 H 0.017344780 0.345963840 -0.082994780 H5 H 0.308193730 0.238344090 -0.114499060 H6 H 0.380283990 0.362711190 -0.275581860 H7 H 0.211746810 0.239033760 0.161907090 H8 H 0.170859870 0.364207550 0.324470360 H9 H 0.394563400 0.218807190 -0.369146480 H10 H 0.465024040 0.341546970 -0.526171910 H11 H 0.080946220 0.344289510 0.574799640 H12 H 0.120607070 0.220763950 0.416306840 H13 H 0.039342340 0.237424180 0.655167490 H14 H 0.479848250 0.234278860 -0.607816650 H15 H -0.249023600 0.476263110 -0.200576760 H16 H -0.043441850 0.490388550 -0.115090520 H17 H -0.193567900 0.368539800 -0.172368480 H18 H 0.827681090 0.466003480 0.250918270 H19 H 0.626159300 0.484007480 0.165702120 H20 H 0.745040100 0.359596040 0.221270200 N1 N 0.456751410 0.253725460 -0.534541730 N2 N 0.067252170 0.256506800 0.582119210 N3 N 0.762868190 0.447332960 0.224644110 N4 N -0.189112200 0.456404340 -0.174531220 O1 O 0.006460330 0.294411820 0.770036580 O2 O 0.526942690 0.290695500 -0.721994660 O3 O 0.918139100 0.408370720 0.291472260 O4 O -0.353864700 0.420492620 -0.241905560 #END data_SH1_00372 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.1261 _cell_length_b 15.5193 _cell_length_c 35.5514 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.477810740 0.122654660 0.878612010 C2 C 0.499797000 0.187767840 0.909067550 C3 C 0.492052580 0.274702840 0.895071690 C4 C 0.508824070 0.343018340 0.917740100 C5 C 0.533979790 0.327957550 0.955229500 C6 C 0.541906300 0.240636750 0.969509930 C7 C 0.523513970 0.170903040 0.944507760 C8 C 0.456688820 0.181690330 0.845733730 C9 C 0.465651340 0.270981770 0.856291160 C10 C 0.449800060 0.334698550 0.831044530 C11 C 0.424394710 0.312509100 0.794280810 C12 C 0.415242570 0.222778490 0.783455860 C13 C 0.432698220 0.158096410 0.811082220 C14 C 0.539537900 0.058862080 0.868860620 C15 C 0.514836080 -0.028582730 0.874851670 C16 C 0.561411340 -0.095896290 0.867852620 C17 C 0.634414400 -0.079284300 0.854616860 C18 C 0.659657640 0.008558310 0.848519860 C19 C 0.608465030 0.077191550 0.856316250 C20 C 0.415216570 0.062299130 0.890796600 C21 C 0.438710660 -0.026478180 0.888285160 C22 C 0.391228410 -0.091193600 0.897885470 C23 C 0.318477140 -0.070554860 0.910379620 C24 C 0.294443710 0.018648510 0.912977680 C25 C 0.346558840 0.084428070 0.902531920 C26 C 0.223868180 0.037931130 0.925117030 C27 C 0.171244260 -0.026639230 0.935633830 C28 C 0.268162400 -0.133439470 0.920456140 C29 C 0.730467240 0.023935960 0.835692390 C30 C 0.782189310 -0.043516780 0.827783880 C31 C 0.683846640 -0.144924900 0.847072600 C32 C 0.566321620 0.226764680 1.005860790 C33 C 0.584889240 0.295329480 1.031149970 C34 C 0.551736480 0.394660720 0.979382340 C35 C 0.390597080 0.201991220 0.747779760 C36 C 0.372955380 0.265454470 0.719912180 C37 C 0.407543660 0.374334320 0.767616550 H1 H 0.503478020 0.408931360 0.907901810 H2 H 0.529083960 0.105348740 0.954674780 H3 H 0.456067360 0.402250410 0.838277880 H4 H 0.426208960 0.090838000 0.803509580 H5 H 0.544201420 -0.162164460 0.872127570 H6 H 0.626327100 0.143117300 0.851935810 H7 H 0.407525740 -0.158387220 0.896247490 H8 H 0.329600170 0.151313320 0.904287470 H9 H 0.669715100 -0.212229000 0.850818080 H10 H 0.749800110 0.089072640 0.831059680 H11 H 0.205428970 0.104110640 0.927153100 H12 H 0.281369200 -0.201497970 0.919384540 H13 H 0.163590310 -0.158643220 0.939446410 H14 H 0.788035680 -0.175896040 0.829191990 H15 H 0.371539250 0.397318640 0.713888360 H16 H 0.412755680 0.442684980 0.773257690 H17 H 0.383596680 0.135408040 0.739438470 H18 H 0.588156370 0.427855820 1.032009250 H19 H 0.547466430 0.461674620 0.971098080 H20 H 0.572411610 0.162029660 1.016766200 N1 N 0.752191860 -0.127419890 0.834643130 N2 N 0.200081640 -0.112166060 0.932117630 N3 N 0.575274410 0.378608020 1.014511000 N4 N 0.383742930 0.351609210 0.733244030 O1 O 0.107908350 -0.017339180 0.946677830 O2 O 0.845631030 -0.037718530 0.816448420 O3 O 0.606832670 0.290879500 1.063589510 O4 O 0.350919750 0.254806860 0.687767860 #END data_SH1_00373 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.584 _cell_length_b 23.009 _cell_length_c 19.7298 _cell_angle_alpha 90.0 _cell_angle_beta 102.5991 _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 0.382880040 0.549803610 0.242714670 C2 C 0.502094140 0.503698230 0.229746160 C3 C 0.425069070 0.463560740 0.176586990 C4 C 0.510024450 0.418823380 0.156895990 C5 C 0.674894600 0.412028590 0.189110550 C6 C 0.753222300 0.452258700 0.242649180 C7 C 0.658450580 0.498659030 0.261521350 C8 C 0.229569210 0.531705800 0.191288500 C9 C 0.258195840 0.480712830 0.153034690 C10 C 0.136971840 0.457169710 0.104242370 C11 C -0.017671400 0.483223450 0.091355830 C12 C -0.047370260 0.534551330 0.129656950 C13 C 0.084322270 0.557664070 0.180504390 C14 C 0.364525700 0.551669820 0.318285560 C15 C 0.402541970 0.608951880 0.347183200 C16 C 0.393917340 0.620211590 0.414245050 C17 C 0.347213020 0.575133120 0.455429960 C18 C 0.308764410 0.517375830 0.426693560 C19 C 0.319716370 0.507749550 0.355786660 C20 C 0.435374530 0.612141070 0.231537960 C21 C 0.445930930 0.645980070 0.294065500 C22 C 0.490922640 0.702991360 0.295498640 C23 C 0.527333250 0.728810270 0.234984260 C24 C 0.516968690 0.695022470 0.171864990 C25 C 0.468988010 0.635145590 0.173039400 C26 C 0.552512900 0.720448510 0.113548060 C27 C 0.600473140 0.779958820 0.111393580 C28 C 0.573500530 0.786298720 0.233525080 C29 C 0.263650380 0.474029560 0.467025390 C30 C 0.252086480 0.482784260 0.537676670 C31 C 0.336447890 0.584103670 0.523566710 C32 C 0.912947660 0.445282000 0.273521700 C33 C 1.009182650 0.399380530 0.255432000 C34 C 0.766573250 0.367550450 0.171216000 C35 C -0.197581590 0.559446400 0.116769540 C36 C -0.330084220 0.537066640 0.066382140 C37 C -0.144661240 0.461228200 0.042591230 H1 H 0.454966360 0.388088180 0.117099050 H2 H 0.714859880 0.529080420 0.301347800 H3 H 0.155371600 0.418888030 0.074806740 H4 H 0.064400890 0.595923480 0.209570770 H5 H 0.421863490 0.662865650 0.437176500 H6 H 0.291501660 0.464944720 0.333480710 H7 H 0.499770320 0.729346690 0.341809810 H8 H 0.460584150 0.609279960 0.126436870 H9 H 0.362881620 0.625748940 0.549143240 H10 H 0.234772950 0.430894060 0.446136350 H11 H 0.545178520 0.695686320 0.066304280 H12 H 0.584382250 0.814645300 0.278177850 H13 H 0.640804220 0.851593770 0.175268370 H14 H 0.284630100 0.547854580 0.610968780 H15 H -0.381209150 0.470221710 -0.004271620 H16 H -0.133292310 0.423146560 0.011713970 H17 H -0.220953600 0.597654240 0.144988050 H18 H 0.987675070 0.329491780 0.188955720 H19 H 0.718020800 0.335629050 0.131880510 H20 H 0.972392170 0.474982930 0.313419540 N1 N 0.292184490 0.540898340 0.561101230 N2 N 0.607065520 0.809453280 0.175870750 N3 N 0.921431500 0.362198990 0.202387490 N4 N -0.288870830 0.486629870 0.031538400 O1 O 0.634552440 0.806888140 0.063249360 O2 O 0.213874080 0.448046410 0.577990610 O3 O 1.150211810 0.388995760 0.278967620 O4 O -0.466962220 0.555252480 0.050686820 #END data_SH1_00374 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4601 _cell_length_b 15.824 _cell_length_c 19.1939 _cell_angle_alpha 90.0 _cell_angle_beta 116.7493 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.682018320 0.200108170 0.931640940 C2 C 0.780027800 0.152995630 0.987872720 C3 C 0.759597910 0.104125450 1.043028080 C4 C 0.836732910 0.057084250 1.098645430 C5 C 0.937337390 0.056560060 1.101880290 C6 C 0.958471130 0.105587400 1.046558950 C7 C 0.874571420 0.154077120 0.989102300 C8 C 0.603450680 0.172923640 0.960577970 C9 C 0.651472220 0.116323400 1.026311520 C10 C 0.595010730 0.084351780 1.061272000 C11 C 0.488577710 0.107177100 1.032489600 C12 C 0.439723890 0.164111670 0.966354710 C13 C 0.502575630 0.196061770 0.931598520 C14 C 0.696613470 0.296163630 0.932430300 C15 C 0.673443940 0.326047160 0.855173500 C16 C 0.681523620 0.410120470 0.842706120 C17 C 0.712903330 0.468049730 0.906336140 C18 C 0.736341640 0.438431920 0.984252160 C19 C 0.726649770 0.349257930 0.994308940 C20 C 0.648002700 0.178338890 0.845680300 C21 C 0.643681510 0.253898640 0.802053870 C22 C 0.614990820 0.248828290 0.723952360 C23 C 0.589405890 0.168611940 0.685873460 C24 C 0.593577180 0.092293140 0.729403660 C25 C 0.624248930 0.101037970 0.811550550 C26 C 0.568655670 0.014918510 0.691959780 C27 C 0.537975760 0.004966040 0.610271440 C28 C 0.559896180 0.159790270 0.606988050 C29 C 0.766659060 0.495067640 1.045469960 C30 C 0.776748810 0.584017920 1.036596220 C31 C 0.722349360 0.553778120 0.897056430 C32 C 1.056181250 0.104644780 1.050208610 C33 C 1.140632340 0.056790040 1.106962520 C34 C 1.018249640 0.010118850 1.156928250 C35 C 0.336591270 0.185806340 0.938935940 C36 C 0.272816960 0.154655520 0.972761010 C37 C 0.427794550 0.076711390 1.065622750 H1 H 0.823384010 0.019833690 1.140745970 H2 H 0.888900680 0.191021730 0.947365740 H3 H 0.629253190 0.041724100 1.110725760 H4 H 0.467457750 0.238601350 0.882226170 H5 H 0.664566150 0.434171210 0.785240460 H6 H 0.743820460 0.326018640 1.052008350 H7 H 0.611133560 0.304635320 0.689868380 H8 H 0.627785970 0.044805810 0.844951150 H9 H 0.706441110 0.581324470 0.841091710 H10 H 0.784275330 0.473680100 1.103686670 H11 H 0.571511490 -0.042269590 0.723818150 H12 H 0.554692580 0.213240200 0.570099940 H13 H 0.514741680 0.077658140 0.514882640 H14 H 0.758743110 0.669523890 0.950628830 H15 H 0.283922700 0.076633200 1.061970500 H16 H 0.457805580 0.034017750 1.115056330 H17 H 0.299485630 0.228133340 0.889749320 H18 H 1.170927430 -0.023400450 1.199138320 H19 H 1.009433100 -0.028195820 1.200357530 H20 H 1.072728580 0.140907210 1.009310620 N1 N 0.752021850 0.606831890 0.957956940 N2 N 0.536267020 0.083534030 0.572687740 N3 N 1.112114610 0.010802920 1.158618350 N4 N 0.327861190 0.099240110 1.037335310 O1 O 0.514387150 -0.059632110 0.571216790 O2 O 0.802709510 0.639578480 1.086008770 O3 O 1.229495040 0.051159700 1.115712140 O4 O 0.181601510 0.169330770 0.953663080 #END data_SH1_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 13.287 _cell_length_b 14.4258 _cell_length_c 23.9704 _cell_angle_alpha 90.0 _cell_angle_beta 126.747 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077216370 0.325480820 0.921903630 C2 C 0.163077100 0.340985330 1.000900260 C3 C 0.089393670 0.364955260 1.024982700 C4 C 0.147490650 0.381784620 1.094039360 C5 C 0.281076930 0.375550700 1.142082130 C6 C 0.355851700 0.351457320 1.118223700 C7 C 0.290123890 0.334380810 1.044958110 C8 C -0.053351800 0.343158890 0.903452660 C9 C -0.043133520 0.366280200 0.965313190 C10 C -0.148781110 0.384742980 0.960644600 C11 C -0.268950510 0.381032850 0.894434810 C12 C -0.279961310 0.357811580 0.831949120 C13 C -0.165826200 0.338959500 0.839663420 C14 C 0.108136470 0.388959460 0.882703290 C15 C 0.136616070 0.334360520 0.843225320 C16 C 0.166894380 0.377297180 0.804287500 C17 C 0.170169990 0.476163410 0.802876900 C18 C 0.141607250 0.531568810 0.842474660 C19 C 0.110276630 0.482988220 0.882664820 C20 C 0.091033080 0.228807990 0.900573130 C21 C 0.126147630 0.236294060 0.854169600 C22 C 0.143496700 0.158061930 0.828755040 C23 C 0.126757690 0.069155720 0.848310720 C24 C 0.091417460 0.061081900 0.894991240 C25 C 0.074256740 0.145595230 0.920313630 C26 C 0.075461860 -0.025360770 0.913608620 C27 C 0.092130420 -0.110223470 0.888947650 C28 C 0.143109840 -0.012279730 0.824171490 C29 C 0.145041350 0.627277010 0.840743220 C30 C 0.176022790 0.676845680 0.801065340 C31 C 0.200181650 0.523240500 0.764371590 C32 C 0.485172600 0.345617430 1.165186390 C33 C 0.552234230 0.362370420 1.238275790 C34 C 0.344767390 0.391873910 1.212517270 C35 C -0.396798500 0.354401850 0.768082610 C36 C -0.511406260 0.372946670 0.759379550 C37 C -0.378928010 0.399077810 0.886677940 H1 H 0.094289350 0.399913070 1.113449800 H2 H 0.344348530 0.316320780 1.026221760 H3 H -0.143648480 0.402278290 1.006321610 H4 H -0.172212190 0.321525340 0.793633130 H5 H 0.188675430 0.337874690 0.774176030 H6 H 0.088713330 0.523164010 0.912529160 H7 H 0.169885040 0.161804510 0.793826730 H8 H 0.047880060 0.140920620 0.955170220 H9 H 0.222718450 0.487541130 0.733347930 H10 H 0.123931260 0.669159580 0.870021420 H11 H 0.049167900 -0.032140170 0.948321110 H12 H 0.169427190 -0.012766930 0.789228330 H13 H 0.138941550 -0.154267150 0.825511340 H14 H 0.224624670 0.650211450 0.735655910 H15 H -0.570775290 0.408406760 0.818550790 H16 H -0.379509010 0.416931570 0.930397930 H17 H -0.406032620 0.337189820 0.721256290 H18 H 0.516385010 0.397592720 1.308038270 H19 H 0.296597210 0.410201180 1.234810490 H20 H 0.541702800 0.327733840 1.147973160 N1 N 0.202535810 0.616305200 0.764001680 N2 N 0.126753810 -0.094976650 0.843436630 N3 N 0.470513450 0.385522520 1.256532750 N4 N -0.490706900 0.395073400 0.823751050 O1 O 0.080711860 -0.189869120 0.901749300 O2 O 0.182014310 0.760524910 0.795631480 O3 O 0.665314660 0.359263220 1.284282240 O4 O -0.619039580 0.372032890 0.706012590 #END data_SH1_00376 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9017 _cell_length_b 14.6572 _cell_length_c 13.2984 _cell_angle_alpha 62.2906 _cell_angle_beta 110.5054 _cell_angle_gamma 91.0517 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791929920 0.184744570 0.078377720 C2 C 0.741622510 0.257085610 0.112582020 C3 C 0.839408350 0.296350870 0.173337830 C4 C 0.814646270 0.362507280 0.211795740 C5 C 0.691879850 0.392465050 0.191609760 C6 C 0.592989560 0.353261700 0.130518410 C7 C 0.623890820 0.283784980 0.091765450 C8 C 0.928874060 0.186894580 0.126091090 C9 C 0.954067750 0.253376320 0.181602700 C10 C 1.070972340 0.266437570 0.230267500 C11 C 1.167744750 0.214118620 0.225889320 C12 C 1.143077530 0.147083160 0.170165240 C13 C 1.018372040 0.135911020 0.120223610 C14 C 0.761562630 0.074305580 0.134604410 C15 C 0.694990350 0.049840450 0.038776060 C16 C 0.658700250 -0.045139570 0.068747000 C17 C 0.686938320 -0.119805620 0.194998070 C18 C 0.753919060 -0.095731800 0.291944240 C19 C 0.790063560 0.005417950 0.255521790 C20 C 0.735632100 0.220712470 -0.059782400 C21 C 0.679108140 0.139491860 -0.080254220 C22 C 0.623189020 0.155282600 -0.197355460 C23 C 0.620989830 0.252282120 -0.299019900 C24 C 0.677690420 0.334386210 -0.279123410 C25 C 0.735423550 0.313854400 -0.153997250 C26 C 0.675027380 0.428044290 -0.378233270 C27 C 0.618011480 0.449907110 -0.503383270 C28 C 0.565676090 0.272488080 -0.419423120 C29 C 0.780804840 -0.168606160 0.413928370 C30 C 0.745594000 -0.269647500 0.451950310 C31 C 0.652489670 -0.217099700 0.230583770 C32 C 0.474416390 0.382755770 0.111436120 C33 C 0.441901030 0.451804590 0.149350490 C34 C 0.661604820 0.459168880 0.228616670 C35 C 1.237465360 0.096780640 0.166395330 C36 C 1.362119490 0.106941520 0.215609070 C37 C 1.287718820 0.224518970 0.273708450 H1 H 0.886452580 0.393087790 0.257647790 H2 H 0.551323380 0.253777390 0.046048610 H3 H 1.092307200 0.315944130 0.272469730 H4 H 0.998247960 0.086228640 0.078310380 H5 H 0.608588430 -0.065429470 -0.001488950 H6 H 0.840075220 0.024748530 0.326562580 H7 H 0.580068630 0.095532330 -0.215198590 H8 H 0.778192990 0.374176500 -0.137393980 H9 H 0.602368290 -0.241599050 0.164548650 H10 H 0.830620430 -0.151473300 0.486791030 H11 H 0.716952190 0.489665100 -0.364436190 H12 H 0.521238940 0.215805570 -0.442719610 H13 H 0.524231840 0.378594470 -0.601189390 H14 H 0.654692340 -0.356896790 0.375278760 H15 H 1.464551480 0.182436490 0.303580800 H16 H 1.314366670 0.272843320 0.316885690 H17 H 1.220093330 0.046713810 0.125131970 H18 H 0.523984080 0.534930480 0.235852710 H19 H 0.729424940 0.492063080 0.274758770 H20 H 0.400143430 0.354028890 0.066054700 N1 N 0.680292840 -0.285818310 0.350049700 N2 N 0.564967580 0.364460700 -0.513295780 N3 N 0.545327900 0.486031460 0.208439510 N4 N 1.376934630 0.174381890 0.268309240 O1 O 0.610038260 0.529096050 -0.597524310 O2 O 0.764094270 -0.339772620 0.556050820 O3 O 0.341154150 0.483049600 0.137503910 O4 O 1.452325370 0.066627470 0.217510680 #END data_SH1_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 12.9428 _cell_length_b 23.2972 _cell_length_c 15.5939 _cell_angle_alpha 90.0 _cell_angle_beta 131.0777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177640280 0.860112410 0.350824740 C2 C 0.167973310 0.894251810 0.429430160 C3 C 0.226538330 0.950737030 0.450384070 C4 C 0.228545410 0.988406120 0.518595430 C5 C 0.172567550 0.971621170 0.568870250 C6 C 0.113447190 0.914841810 0.548160580 C7 C 0.113823740 0.876764620 0.475658560 C8 C 0.247977710 0.903132880 0.329137590 C9 C 0.275519480 0.956176710 0.388965690 C10 C 0.338040410 1.000566850 0.381287320 C11 C 0.375830590 0.994197730 0.313947500 C12 C 0.348436290 0.940935790 0.253494930 C13 C 0.282368380 0.895472330 0.264371030 C14 C 0.256532610 0.803519230 0.403232520 C15 C 0.171093120 0.755737830 0.331511930 C16 C 0.221465490 0.701079320 0.362442040 C17 C 0.358667080 0.691537930 0.465775570 C18 C 0.445261110 0.739419790 0.538384290 C19 C 0.387332190 0.796159430 0.501985540 C20 C 0.038050740 0.839546810 0.241501310 C21 C 0.037307250 0.777798470 0.232480240 C22 C -0.077625120 0.750395850 0.141050620 C23 C -0.196600140 0.783091240 0.054776200 C24 C -0.196606350 0.845252200 0.063279800 C25 C -0.072950340 0.872055570 0.161268490 C26 C -0.312387210 0.876509100 -0.020743360 C27 C -0.436375000 0.850598200 -0.118855160 C28 C -0.315694460 0.757601860 -0.039545910 C29 C 0.577996480 0.729706770 0.638281060 C30 C 0.637418150 0.673558720 0.675907390 C31 C 0.414915190 0.637143790 0.501204310 C32 C 0.059520200 0.899015860 0.597278230 C33 C 0.058232630 0.936312710 0.669656110 C34 C 0.171900780 1.007995510 0.638589710 C35 C 0.385444520 0.935217540 0.188501930 C36 C 0.451266520 0.979975730 0.176663050 C37 C 0.439330020 1.037702250 0.303167600 H1 H 0.271938830 1.031078020 0.535671870 H2 H 0.070157770 0.834250470 0.459253420 H3 H 0.359860060 1.040847020 0.425388750 H4 H 0.261131630 0.855440430 0.219894930 H5 H 0.159385970 0.664457680 0.310074160 H6 H 0.450395140 0.832389800 0.555058190 H7 H -0.080817120 0.704064570 0.132272740 H8 H -0.071064750 0.918374930 0.169036310 H9 H 0.357800910 0.599037330 0.452411810 H10 H 0.643302100 0.765044450 0.692927080 H11 H -0.313471820 0.922791950 -0.015233850 H12 H -0.324778760 0.711573720 -0.052769150 H13 H -0.512909130 0.770391370 -0.188194150 H14 H 0.584658700 0.589438600 0.624117290 H15 H 0.520230080 1.062616960 0.231827120 H16 H 0.463614400 1.078790880 0.345225550 H17 H 0.365521430 0.895756860 0.143170080 H18 H 0.118499660 1.017990280 0.735718270 H19 H 0.213770620 1.051037580 0.658590540 H20 H 0.015271270 0.856859770 0.582411160 N1 N 0.544298760 0.629428670 0.598820870 N2 N -0.426109800 0.789419870 -0.119398110 N3 N 0.118556790 0.991067640 0.684758690 N4 N 0.473734900 1.030527330 0.239230040 O1 O -0.544100140 0.873658610 -0.197853840 O2 O 0.752515500 0.659881830 0.761830960 O3 O 0.013773860 0.927088390 0.717354800 O4 O 0.488363630 0.979813170 0.122061240 #END data_SH1_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 22.3121 _cell_length_b 18.5846 _cell_length_c 20.5242 _cell_angle_alpha 90.0 _cell_angle_beta 48.2108 _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 0.306729900 1.205977270 0.187914380 C2 C 0.266688670 1.195272330 0.283531430 C3 C 0.315059530 1.148533180 0.288829530 C4 C 0.290342670 1.131786020 0.368365370 C5 C 0.216624100 1.160689510 0.445953300 C6 C 0.167626700 1.207770280 0.441128330 C7 C 0.196334300 1.223764300 0.355766700 C8 C 0.383122880 1.160360850 0.139185580 C9 C 0.386358720 1.127159490 0.200441610 C10 C 0.449737050 1.084006580 0.170768610 C11 C 0.512542430 1.071994400 0.079113880 C12 C 0.509691690 1.105230590 0.017074280 C13 C 0.441625390 1.150217280 0.051671780 C14 C 0.253268700 1.183151560 0.169381550 C15 C 0.241112450 1.242906440 0.134246040 C16 C 0.195072770 1.234281910 0.113046130 C17 C 0.159185850 1.166036680 0.125799910 C18 C 0.171161100 1.105649840 0.161128150 C19 C 0.220169190 1.117532840 0.182422010 C20 C 0.323827810 1.285136560 0.159578470 C21 C 0.284315780 1.305356240 0.128246220 C22 C 0.291653860 1.373894670 0.099635160 C23 C 0.338473520 1.425230460 0.100918320 C24 C 0.378414980 1.405268040 0.132361110 C25 C 0.368809460 1.332388730 0.161774940 C26 C 0.423608120 1.455405020 0.133337720 C27 C 0.433852910 1.528169660 0.104340410 C28 C 0.347927940 1.495316360 0.072761170 C29 C 0.136138060 1.039781450 0.173215990 C30 C 0.087179910 1.026932130 0.152420620 C31 C 0.112056550 1.154274460 0.105468190 C32 C 0.096327510 1.235466970 0.516671890 C33 C 0.066782220 1.220157390 0.602185210 C34 C 0.188720030 1.145529700 0.528137450 C35 C 0.570835660 1.093248540 -0.071557650 C36 C 0.639037020 1.048655950 -0.107207770 C37 C 0.578076280 1.028835740 0.045470480 H1 H 0.325575650 1.096807400 0.374113660 H2 H 0.160585980 1.258783650 0.350902710 H3 H 0.453590500 1.058442290 0.215422780 H4 H 0.438477400 1.175448890 0.006382730 H5 H 0.185013350 1.278310580 0.086557970 H6 H 0.229757400 1.073118220 0.208846370 H7 H 0.262578460 1.390435070 0.075788100 H8 H 0.398170040 1.316531870 0.185436770 H9 H 0.099972700 1.196199860 0.078857120 H10 H 0.144677980 0.994488830 0.199461610 H11 H 0.453579990 1.441102920 0.156612190 H12 H 0.320319710 1.514821480 0.048319310 H13 H 0.398908970 1.593709170 0.053971300 H14 H 0.044602910 1.081374590 0.103071640 H15 H 0.684070160 0.986781060 -0.065126910 H16 H 0.585093590 1.001967100 0.086900760 H17 H 0.569295350 1.117727330 -0.118284330 H18 H 0.099163150 1.162077090 0.659953490 H19 H 0.221340900 1.110987590 0.537828180 H20 H 0.059411840 1.270561010 0.513807110 N1 N 0.079042040 1.089506290 0.118139760 N2 N 0.392316310 1.542484300 0.074711110 N3 N 0.119141640 1.173467290 0.600024380 N4 N 0.636295350 1.018484770 -0.041060060 O1 O 0.472030450 1.576752220 0.102205580 O2 O 0.053418490 0.971502930 0.160264230 O3 O 0.005192270 1.241371820 0.672939390 O4 O 0.696195220 1.034282920 -0.183657190 #END data_SH1_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 24.9216 _cell_length_b 8.6888 _cell_length_c 21.7697 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404040700 0.050626430 0.115713440 C2 C 0.461381900 -0.012962540 0.112513870 C3 C 0.483529010 0.010367810 0.051889340 C4 C 0.534446800 -0.037975620 0.038959130 C5 C 0.565515210 -0.111479000 0.085612580 C6 C 0.543491540 -0.135346600 0.146735770 C7 C 0.489662580 -0.082293630 0.158014070 C8 C 0.395811760 0.112748620 0.050445830 C9 C 0.443379680 0.087354050 0.013884100 C10 C 0.444690960 0.134136450 -0.046002370 C11 C 0.398884590 0.208060590 -0.072114690 C12 C 0.350868050 0.234005340 -0.035595470 C13 C 0.351524430 0.182541630 0.027256790 C14 C 0.362372910 -0.070653060 0.134282120 C15 C 0.334172650 -0.022342250 0.188970190 C16 C 0.295118610 -0.113891960 0.213531460 C17 C 0.282404990 -0.257144040 0.184872650 C18 C 0.310617180 -0.306515150 0.129818100 C19 C 0.351421110 -0.205902580 0.105770450 C20 C 0.396607730 0.173372210 0.165623070 C21 C 0.355137140 0.127080370 0.208162760 C22 C 0.341986610 0.220150430 0.256440350 C23 C 0.369421500 0.362986510 0.264540350 C24 C 0.411202960 0.410338330 0.221909560 C25 C 0.423545040 0.308180400 0.171802010 C26 C 0.437529340 0.548898220 0.230179220 C27 C 0.425805610 0.652055280 0.279761470 C28 C 0.357756350 0.461614670 0.312577950 C29 C 0.297990380 -0.445462800 0.102421400 C30 C 0.257518940 -0.547114200 0.125682100 C31 C 0.243250940 -0.354293070 0.207740930 C32 C 0.573919220 -0.206672790 0.191583110 C33 C 0.627548430 -0.260243540 0.181221520 C34 C 0.617240790 -0.162701550 0.075068830 C35 C 0.306726840 0.305718940 -0.061331010 C36 C 0.305324290 0.357717040 -0.123784510 C37 C 0.397999570 0.257744170 -0.132457670 H1 H 0.552008100 -0.021819670 -0.006208530 H2 H 0.472577910 -0.099105320 0.203330520 H3 H 0.479927470 0.116420310 -0.074439450 H4 H 0.316071760 0.200909860 0.055187940 H5 H 0.273350480 -0.080245250 0.254574160 H6 H 0.372884540 -0.240832110 0.064745590 H7 H 0.310991100 0.188027520 0.289034750 H8 H 0.454587500 0.341603770 0.139548380 H9 H 0.220253390 -0.326688450 0.248526210 H10 H 0.318744600 -0.483276920 0.061430140 H11 H 0.468688650 0.585223030 0.198715300 H12 H 0.327238090 0.435554150 0.346477780 H13 H 0.375413530 0.666808320 0.354409380 H14 H 0.203384900 -0.558847380 0.196903450 H15 H 0.354053110 0.362975360 -0.200064710 H16 H 0.431981850 0.243121330 -0.162961480 H17 H 0.270789450 0.325581470 -0.034550930 H18 H 0.683404240 -0.268643950 0.111686110 H19 H 0.636806060 -0.149676200 0.030918460 H20 H 0.557909440 -0.224992570 0.237225330 N1 N 0.232122060 -0.488400150 0.179834560 N2 N 0.384214330 0.595281510 0.319086570 N3 N 0.645547070 -0.231489800 0.119815070 N4 N 0.354351880 0.326976120 -0.155819450 O1 O 0.446253890 0.776384840 0.291586270 O2 O 0.243046720 -0.671625430 0.105534110 O3 O 0.657993410 -0.324284730 0.217030200 O4 O 0.268906450 0.421909590 -0.151267310 #END data_SH1_00380 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.8846 _cell_length_b 23.4414 _cell_length_c 14.5295 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875427150 0.606703870 0.748282630 C2 C 0.925473560 0.597521980 0.669339430 C3 C 0.908776230 0.633893060 0.592377620 C4 C 0.947095200 0.632516570 0.514379510 C5 C 1.003562130 0.595008780 0.509461040 C6 C 1.020674350 0.558280540 0.586650440 C7 C 0.978715100 0.561348610 0.667241570 C8 C 0.828372960 0.652197420 0.708179600 C9 C 0.849321060 0.667375440 0.616162790 C10 C 0.814181270 0.707369450 0.567555010 C11 C 0.756811840 0.733976260 0.608187560 C12 C 0.735431120 0.718914880 0.700768700 C13 C 0.774152730 0.676532320 0.749069040 C14 C 0.838774720 0.551983080 0.777125520 C15 C 0.850314710 0.540371660 0.873500640 C16 C 0.822135200 0.493392120 0.913584520 C17 C 0.781334140 0.455981390 0.859758380 C18 C 0.769494520 0.467398020 0.762722160 C19 C 0.800327120 0.517445060 0.723777840 C20 C 0.909105930 0.625110350 0.838485120 C21 C 0.893382990 0.585148860 0.911072670 C22 C 0.918419340 0.593492930 0.997580870 C23 C 0.960095170 0.641810410 1.015693640 C24 C 0.976133020 0.682211500 0.942979700 C25 C 0.948498590 0.671498590 0.853046910 C26 C 1.016550890 0.728862500 0.961255800 C27 C 1.044511940 0.740227710 1.050297540 C28 C 0.986797500 0.652336490 1.101924440 C29 C 0.729893920 0.430894590 0.711216060 C30 C 0.698800670 0.380889120 0.748756910 C31 C 0.751572000 0.407844870 0.896759950 C32 C 1.075463510 0.522107270 0.581167840 C33 C 1.117797160 0.518459580 0.501557900 C34 C 1.044059680 0.591861250 0.432247450 C35 C 0.679800910 0.744944190 0.739480250 C36 C 0.640644370 0.787204510 0.692485250 C37 C 0.719403790 0.774710700 0.562150000 H1 H 0.935616700 0.659404160 0.455625280 H2 H 0.990716940 0.534271450 0.725480670 H3 H 0.828877960 0.719523720 0.498334310 H4 H 0.758952800 0.664759070 0.818180590 H5 H 0.830030830 0.483716080 0.985834990 H6 H 0.792059660 0.526639670 0.651514830 H7 H 0.907358050 0.564108130 1.053292860 H8 H 0.959916170 0.701177810 0.797974130 H9 H 0.757693210 0.396077770 0.968399910 H10 H 0.720762430 0.439005010 0.638943020 H11 H 1.028794690 0.759188680 0.907626200 H12 H 0.977464270 0.624486130 1.160069060 H13 H 1.045211690 0.705505050 1.180371280 H14 H 0.691824670 0.338234760 0.872172760 H15 H 0.638548230 0.828837590 0.567831810 H16 H 0.731708250 0.788495240 0.492978580 H17 H 0.663463710 0.734042610 0.808339070 H18 H 1.126254430 0.554152150 0.372682680 H19 H 1.035015310 0.617669770 0.371618410 H20 H 1.088637170 0.494597090 0.638227630 N1 N 0.713424670 0.373401250 0.844502890 N2 N 1.025861760 0.698130810 1.117001620 N3 N 1.096864740 0.556177940 0.429515950 N4 N 0.665661160 0.799047640 0.602061680 O1 O 1.080565440 0.779718130 1.074344960 O2 O 0.663116340 0.345812850 0.710230890 O3 O 1.167119950 0.488363410 0.488983910 O4 O 0.590955330 0.812876080 0.719529140 #END data_SH1_00381 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.2014 _cell_length_b 31.7217 _cell_length_c 9.5339 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151603710 0.369816460 0.893040330 C2 C 0.124534440 0.400922660 0.993277350 C3 C 0.126296760 0.443083550 0.936124560 C4 C 0.104337940 0.475827150 1.008856740 C5 C 0.079723230 0.468120370 1.141298000 C6 C 0.077797220 0.425769510 1.199477230 C7 C 0.101500080 0.392366860 1.118713870 C8 C 0.169010550 0.398716580 0.772560290 C9 C 0.153527780 0.441732370 0.800967960 C10 C 0.165212780 0.472805670 0.706704460 C11 C 0.192732620 0.462508890 0.580347170 C12 C 0.208441410 0.419284080 0.551047570 C13 C 0.195198520 0.387717830 0.653729580 C14 C 0.197772590 0.345765950 0.960723550 C15 C 0.188587020 0.300869820 0.952843200 C16 C 0.224996090 0.273466400 1.007183470 C17 C 0.272029570 0.289449430 1.071578600 C18 C 0.281544130 0.334596800 1.079882900 C19 C 0.241961240 0.362132940 1.021077040 C20 C 0.115085210 0.333859980 0.845623180 C21 C 0.137953730 0.293579340 0.882367830 C22 C 0.111801020 0.257166940 0.849635650 C23 C 0.061879680 0.259189130 0.779118630 C24 C 0.038619580 0.299616610 0.741802370 C25 C 0.067761700 0.337048520 0.778605870 C26 C -0.009753330 0.301221360 0.673533220 C27 C -0.039335550 0.264317250 0.636064070 C28 C 0.033689940 0.223350550 0.743488750 C29 C 0.327227950 0.349745030 1.142460530 C30 C 0.367061240 0.322836100 1.201562080 C31 C 0.310203670 0.263165770 1.128243760 C32 C 0.053867480 0.418650940 1.327839010 C33 C 0.030074380 0.451485950 1.409721670 C34 C 0.056887210 0.500068900 1.219384030 C35 C 0.235075680 0.409651540 0.428348350 C36 C 0.248598320 0.440631970 0.324942230 C37 C 0.205573820 0.492684750 0.481310640 H1 H 0.105138350 0.507784180 0.968227080 H2 H 0.100435850 0.360578740 1.160449310 H3 H 0.154021470 0.505357050 0.725560100 H4 H 0.206599470 0.355312360 0.633663870 H5 H 0.219033820 0.239607440 1.002607200 H6 H 0.248380300 0.395897540 1.026321410 H7 H 0.128125410 0.226517370 0.876079420 H8 H 0.051029600 0.367477510 0.751592100 H9 H 0.306370990 0.229143050 1.126669310 H10 H 0.334693520 0.383289800 1.149176940 H11 H -0.027414340 0.331147800 0.645289690 H12 H 0.048033330 0.191946130 0.767241770 H13 H -0.033571610 0.199775960 0.651498820 H14 H 0.381827450 0.259588440 1.229438700 H15 H 0.240732020 0.504407920 0.291395410 H16 H 0.195418150 0.525641280 0.494539860 H17 H 0.246946500 0.377580860 0.405528550 H18 H 0.017373400 0.515502300 1.400159760 H19 H 0.056508870 0.532539770 1.184078480 H20 H 0.052217420 0.387250320 1.372079820 N1 N 0.354077790 0.279071660 1.188192950 N2 N -0.013193470 0.226188210 0.677180220 N3 N 0.034002440 0.491910560 1.343676940 N4 N 0.231480730 0.482100900 0.363348890 O1 O -0.082090080 0.261894240 0.576163590 O2 O 0.408637760 0.332556560 1.259009850 O3 O 0.007992550 0.448963710 1.523512640 O4 O 0.271860800 0.435858090 0.213632280 #END data_SH1_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 23.5954 _cell_length_b 18.3441 _cell_length_c 24.8247 _cell_angle_alpha 90.0 _cell_angle_beta 65.4148 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.428512310 0.741273850 0.956114190 C2 C 0.378330830 0.682837870 0.967520170 C3 C 0.334924140 0.705634400 0.943501000 C4 C 0.286279170 0.661451250 0.948805480 C5 C 0.278656340 0.592826950 0.978155840 C6 C 0.322161400 0.569518530 1.002438820 C7 C 0.372624760 0.618054610 0.995680170 C8 C 0.409123650 0.799867880 0.923021110 C9 C 0.353781830 0.777293520 0.916249260 C10 C 0.328438570 0.821648050 0.887880990 C11 C 0.356930430 0.890228460 0.865044970 C12 C 0.412637090 0.913311560 0.871695910 C13 C 0.437497610 0.864602180 0.901934720 C14 C 0.431649260 0.769516180 1.012959640 C15 C 0.493287330 0.758384070 1.010528960 C16 C 0.506331640 0.779714870 1.056871000 C17 C 0.458792140 0.812979870 1.107544310 C18 C 0.396648810 0.824363500 1.110300890 C19 C 0.385291430 0.800917450 1.060328310 C20 C 0.494945800 0.712852980 0.920955720 C21 C 0.532045490 0.723684770 0.954192680 C22 C 0.592978930 0.702139710 0.930928560 C23 C 0.619649040 0.668949480 0.873739360 C24 C 0.582595130 0.657873060 0.840029120 C25 C 0.518639610 0.681539350 0.866506230 C26 C 0.608878610 0.625666530 0.784684160 C27 C 0.672427630 0.601760120 0.757616230 C28 C 0.681048380 0.646093830 0.848065590 C29 C 0.350947180 0.856635880 1.159583310 C30 C 0.361369400 0.880314910 1.209733420 C31 C 0.469407110 0.835626950 1.155683860 C32 C 0.314349380 0.502953940 1.030787100 C33 C 0.264424810 0.453929570 1.037942800 C34 C 0.230282250 0.545962910 0.984793140 C35 C 0.439865540 0.979836410 0.849410420 C36 C 0.415801170 1.029033320 0.819196010 C37 C 0.333274630 0.937263540 0.835963190 H1 H 0.253034550 0.677309240 0.931150310 H2 H 0.405526880 0.601577080 1.013508800 H3 H 0.286896860 0.805959820 0.882215460 H4 H 0.479017570 0.880906310 0.907311310 H5 H 0.552250650 0.771963010 1.056139170 H6 H 0.339220730 0.808960170 1.061601820 H7 H 0.621837720 0.709661140 0.954993450 H8 H 0.490299710 0.673726920 0.842009650 H9 H 0.514288390 0.829287020 1.157400440 H10 H 0.304544740 0.865362740 1.162078580 H11 H 0.581707850 0.617169910 0.759227260 H12 H 0.712009480 0.652201330 0.870014930 H13 H 0.749929220 0.598436630 0.775733600 H14 H 0.432000150 0.883187750 1.237837660 H15 H 0.343392710 1.035566560 0.793689510 H16 H 0.291960850 0.924485480 0.829033150 H17 H 0.481334840 0.997534530 0.854124210 H18 H 0.188669790 0.447743740 1.017270830 H19 H 0.195741230 0.558916160 0.968076180 H20 H 0.346465580 0.485086290 1.049016030 N1 N 0.423813710 0.866770620 1.202772420 N2 N 0.704914980 0.615020500 0.794196520 N3 N 0.224240140 0.481727960 1.012611280 N4 N 0.361043130 1.001451140 0.814924410 O1 O 0.700471060 0.572865700 0.709388500 O2 O 0.324864650 0.909222510 1.255324850 O3 O 0.252945790 0.394251370 1.061962870 O4 O 0.435733570 1.088692660 0.797823340 #END data_SH1_00383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7357 _cell_length_b 13.1504 _cell_length_c 33.9272 _cell_angle_alpha 90.0 _cell_angle_beta 41.1657 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.662728130 0.350905530 0.701906400 C2 C 0.524207050 0.360310950 0.705798130 C3 C 0.540546080 0.278104980 0.673535040 C4 C 0.429409990 0.271881120 0.671251610 C5 C 0.297461440 0.346929740 0.700864500 C6 C 0.280227990 0.429883020 0.733424990 C7 C 0.400526230 0.432997890 0.734483230 C8 C 0.759902230 0.254558760 0.663977050 C9 C 0.684862510 0.213345490 0.647929930 C10 C 0.752033820 0.127106460 0.614012130 C11 C 0.896401340 0.078152340 0.594605520 C12 C 0.972604610 0.119195310 0.610583430 C13 C 0.897067520 0.210212000 0.646379250 C14 C 0.779781220 0.444765560 0.674529250 C15 C 0.771678200 0.486966990 0.715915320 C16 C 0.866558420 0.571333460 0.700428890 C17 C 0.973431170 0.617342850 0.643253040 C18 C 0.982244080 0.575285870 0.601366130 C19 C 0.879774570 0.486340090 0.619834600 C20 C 0.586975420 0.343994910 0.763333360 C21 C 0.653611610 0.425263940 0.770294110 C22 C 0.602608090 0.433395640 0.821998030 C23 C 0.483385170 0.361276510 0.868949600 C24 C 0.415775480 0.279279070 0.862262370 C25 C 0.473580320 0.274054460 0.806921740 C26 C 0.300349480 0.209843990 0.908014260 C27 C 0.241331650 0.213815950 0.963399910 C28 C 0.427350610 0.365884450 0.922214010 C29 C 1.086170480 0.620428750 0.546103090 C30 C 1.189036980 0.708963480 0.526938060 C31 C 1.072178230 0.702778840 0.625244780 C32 C 0.151997570 0.502173650 0.761943100 C33 C 0.031119050 0.500339390 0.761384200 C34 C 0.181519660 0.344364120 0.700013430 C35 C 1.112393800 0.071185770 0.591560130 C36 C 1.189314630 -0.019434570 0.555915600 C37 C 0.969559610 -0.009283220 0.560209120 H1 H 0.438951380 0.210894970 0.647319570 H2 H 0.389623880 0.494308610 0.758550460 H3 H 0.698038170 0.094619010 0.601356250 H4 H 0.952195730 0.241917970 0.658724770 H5 H 0.862736830 0.604511320 0.730704710 H6 H 0.884703730 0.453923720 0.589184050 H7 H 0.650754420 0.493731940 0.828338290 H8 H 0.424542150 0.213407220 0.801136470 H9 H 1.073473170 0.739119120 0.653573730 H10 H 1.093665090 0.589725890 0.514596620 H11 H 0.249248160 0.148529690 0.903493400 H12 H 0.471014970 0.424390360 0.931021510 H13 H 0.274724680 0.300978420 1.004499070 H14 H 1.243462600 0.807046320 0.558370820 H15 H 1.158111150 -0.117753590 0.517393750 H16 H 0.921111370 -0.045054410 0.546248760 H17 H 1.170076850 0.101106060 0.603204400 H18 H -0.025701820 0.413510680 0.727407960 H19 H 0.184891630 0.285337540 0.676859870 H20 H 0.138046120 0.564220730 0.786301500 N1 N 1.171571300 0.744471640 0.571188720 N2 N 0.315085660 0.297017740 0.965629470 N3 N 0.058670100 0.415985370 0.728264620 N4 N 1.105332230 -0.053742030 0.542585060 O1 O 0.140482770 0.157156990 1.006616680 O2 O 1.284844530 0.755053200 0.479584810 O3 O -0.086528680 0.559561960 0.784768540 O4 O 1.311998240 -0.068071000 0.536664220 #END data_SH1_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 14.8339 _cell_length_b 13.2381 _cell_length_c 26.2812 _cell_angle_alpha 90.0 _cell_angle_beta 127.7493 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.569397890 0.940620260 0.309628450 C2 C 0.636073490 0.847050370 0.349950900 C3 C 0.699076450 0.804727480 0.329563930 C4 C 0.764605070 0.720582150 0.359258960 C5 C 0.770367000 0.674906390 0.410402310 C6 C 0.707193790 0.717084170 0.431182970 C7 C 0.639426340 0.805800260 0.398344020 C8 C 0.601053170 0.947202970 0.264042680 C9 C 0.677638610 0.866057910 0.276962390 C10 C 0.716681890 0.857692780 0.241666910 C11 C 0.681404600 0.929459890 0.192097570 C12 C 0.604339060 1.011329090 0.178821310 C13 C 0.565645960 1.016793870 0.217360810 C14 C 0.440643520 0.932009110 0.274347350 C15 C 0.401726740 1.013918150 0.292811770 C16 C 0.289227420 1.020738320 0.266935220 C17 C 0.210649300 0.946618290 0.221666450 C18 C 0.249199920 0.863971090 0.202851440 C19 C 0.368571590 0.860189320 0.231506360 C20 C 0.599837210 1.036212060 0.350190290 C21 C 0.499207190 1.077723320 0.339254860 C22 C 0.507150820 1.163378890 0.370763910 C23 C 0.615223510 1.211418280 0.414432700 C24 C 0.716872190 1.170074310 0.425679870 C25 C 0.703943530 1.079712490 0.391289210 C26 C 0.821127460 1.217185860 0.468079340 C27 C 0.835668380 1.307141300 0.502739700 C28 C 0.628207590 1.298223480 0.447616280 C29 C 0.172390630 0.792591180 0.158966380 C30 C 0.053301820 0.795096320 0.129947850 C31 C 0.095883810 0.949834280 0.193965790 C32 C 0.713357530 0.672252740 0.480758580 C33 C 0.780320610 0.583952290 0.514004450 C34 C 0.835299530 0.589684600 0.442135400 C35 C 0.570710120 1.080435370 0.130708850 C36 C 0.608309280 1.076222780 0.091860370 C37 C 0.718256620 0.924617710 0.154906860 H1 H 0.812740270 0.687324040 0.344851470 H2 H 0.591741830 0.838306080 0.413194330 H3 H 0.774264130 0.797444580 0.250418120 H4 H 0.508134860 1.077338160 0.208143410 H5 H 0.257837540 1.081515230 0.280008450 H6 H 0.398870910 0.799088100 0.218053400 H7 H 0.432854740 1.196070850 0.363394710 H8 H 0.778818810 1.047806000 0.399066260 H9 H 0.059786260 1.008694540 0.205191490 H10 H 0.200199650 0.730782460 0.144634520 H11 H 0.897307310 1.187034370 0.476796980 H12 H 0.557112340 1.334162950 0.442174590 H13 H 0.739644060 1.405369540 0.512522700 H14 H -0.060037930 0.882028980 0.131459490 H15 H 0.711100300 0.989036660 0.081581760 H16 H 0.775711310 0.866183260 0.161480170 H17 H 0.513377410 1.141651420 0.120437910 H18 H 0.886920800 0.485882160 0.513062890 H19 H 0.885057710 0.553275090 0.429821050 H20 H 0.666678640 0.703042160 0.496597810 N1 N 0.023880180 0.879088720 0.151506900 N2 N 0.730917750 1.341813100 0.488415210 N3 N 0.839138030 0.548296300 0.490087220 N4 N 0.683696270 0.993169720 0.108595680 O1 O 0.922823320 1.354977980 0.541100780 O2 O -0.021891600 0.736677390 0.090951510 O3 O 0.792180580 0.538159960 0.558121420 O4 O 0.584478590 1.132580030 0.048380140 #END data_SH1_00385 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.5149 _cell_length_b 9.5899 _cell_length_c 29.3585 _cell_angle_alpha 90.0 _cell_angle_beta 117.8537 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.853923040 0.773761150 0.066142320 C2 C 0.776826150 0.898242720 0.059104690 C3 C 0.707893690 0.870773830 0.083703600 C4 C 0.632774410 0.968477380 0.082090760 C5 C 0.622887230 1.097477910 0.056011280 C6 C 0.691990880 1.125857500 0.031167010 C7 C 0.769837740 1.019525090 0.033977420 C8 C 0.821650800 0.672286820 0.097383100 C9 C 0.735346340 0.732417530 0.107145710 C10 C 0.694150270 0.659176020 0.134498260 C11 C 0.736842000 0.523266210 0.153309550 C12 C 0.823704210 0.462075780 0.143632520 C13 C 0.864272260 0.543502320 0.114617750 C14 C 0.838718410 0.712283140 0.015044890 C15 C 0.943426780 0.715405620 0.012975240 C16 C 0.948698660 0.665386560 -0.029403170 C17 C 0.850351450 0.610177510 -0.071485710 C18 C 0.744673620 0.606687910 -0.069672950 C19 C 0.743553340 0.660664170 -0.024161120 C20 C 0.978500570 0.812270670 0.093036610 C21 C 1.029019540 0.776636160 0.060731480 C22 C 1.140048510 0.802275980 0.077358090 C23 C 1.205586080 0.864335960 0.126710310 C24 C 1.155314480 0.900479020 0.159435900 C25 C 1.038034840 0.871318070 0.140141620 C26 C 1.219537800 0.960561510 0.207163980 C27 C 1.336346650 0.990371110 0.227015060 C28 C 1.318271130 0.892619270 0.145461570 C29 C 0.649922760 0.552986960 -0.110637090 C30 C 0.649404890 0.498824470 -0.156243450 C31 C 0.850880430 0.558161970 -0.115305660 C32 C 0.681740960 1.251125080 0.006007530 C33 C 0.604754900 1.358176270 0.002802260 C34 C 0.548272970 1.200029450 0.053173760 C35 C 0.864474590 0.330377540 0.162028070 C36 C 0.825142530 0.247785740 0.190968550 C37 C 0.698216410 0.444520210 0.181197580 H1 H 0.580028710 0.950390330 0.100259870 H2 H 0.822065800 1.038869210 0.015673630 H3 H 0.629328790 0.701996520 0.142353770 H4 H 0.929040030 0.499553910 0.107025330 H5 H 1.026315890 0.666553510 -0.031910790 H6 H 0.665486530 0.658924060 -0.022127930 H7 H 1.179990580 0.776491770 0.053830330 H8 H 0.999120800 0.897553220 0.164020080 H9 H 0.925865930 0.556658200 -0.119933310 H10 H 0.570854690 0.549897620 -0.109674570 H11 H 1.182941040 0.987865390 0.231821430 H12 H 1.362518170 0.869152820 0.123682570 H13 H 1.460377060 0.971452660 0.205460500 H14 H 0.758254690 0.468965960 -0.186263700 H15 H 0.711114330 0.259995470 0.218816780 H16 H 0.633661610 0.481900920 0.190183350 H17 H 0.929120950 0.283877850 0.155039190 H18 H 0.485855670 1.394943550 0.026491850 H19 H 0.493578500 1.187729010 0.070578260 H20 H 0.732775460 1.273293620 -0.012607200 N1 N 0.757102930 0.506839140 -0.154313560 N2 N 1.377891360 0.951088400 0.192035050 N3 N 0.540735090 1.320412070 0.028378240 N4 N 0.739907530 0.316947920 0.198428690 O1 O 1.400970080 1.042775400 0.268251400 O2 O 0.571480250 0.449229730 -0.194537350 O3 O 0.588531790 1.471983750 -0.018197160 O4 O 0.854651450 0.131180580 0.209016100 #END data_SH1_00386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 71.8775 _cell_length_b 16.5596 _cell_length_c 11.2232 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179451430 0.118697650 0.162526580 C2 C 0.195162820 0.058630630 0.188894210 C3 C 0.213053480 0.096925320 0.173010000 C4 C 0.229013400 0.054029040 0.191987790 C5 C 0.227894080 -0.028630110 0.227495940 C6 C 0.209936540 -0.067574970 0.243662920 C7 C 0.193539970 -0.019743950 0.222560240 C8 C 0.190280860 0.195373380 0.129889570 C9 C 0.210064140 0.180658890 0.136887240 C10 C 0.222330290 0.241220790 0.111237640 C11 C 0.215486290 0.318892650 0.077595490 C12 C 0.195593530 0.334146370 0.070360900 C13 C 0.183254440 0.268331800 0.098254530 C14 C 0.166262470 0.090221930 0.063662510 C15 C 0.147395510 0.086210910 0.107681750 C16 C 0.133345010 0.062102290 0.033849380 C17 C 0.137421520 0.040980660 -0.086707410 C18 C 0.156377290 0.044877200 -0.131636520 C19 C 0.170676740 0.070638000 -0.050265250 C20 C 0.166100200 0.130548180 0.267682740 C21 C 0.147296200 0.110901220 0.232611720 C22 C 0.133122600 0.117296140 0.313140580 C23 C 0.137008820 0.143431510 0.431799360 C24 C 0.155899950 0.163311100 0.467737540 C25 C 0.170334110 0.155586380 0.379547880 C26 C 0.159512270 0.188555040 0.582886320 C27 C 0.145333010 0.196601960 0.671869930 C28 C 0.123206480 0.150968810 0.516923550 C29 C 0.160174060 0.024295140 -0.248547540 C30 C 0.146130880 -0.001480320 -0.330828610 C31 C 0.123748780 0.016199430 -0.165313320 C32 C 0.209008490 -0.147662410 0.278057500 C33 C 0.225170150 -0.196225090 0.299460710 C34 C 0.243591510 -0.074898410 0.247899790 C35 C 0.189112120 0.409592880 0.037698910 C36 C 0.201175720 0.475817480 0.009616060 C37 C 0.227265940 0.382354350 0.050680990 H1 H 0.242621550 0.081386840 0.180666130 H2 H 0.180027370 -0.047777540 0.234186070 H3 H 0.237254410 0.231723720 0.115829200 H4 H 0.168374260 0.278589740 0.093333210 H5 H 0.119058050 0.058575230 0.064732550 H6 H 0.184895380 0.073903060 -0.082199340 H7 H 0.118879550 0.102901640 0.289034630 H8 H 0.184506260 0.170159860 0.404742570 H9 H 0.109262460 0.011550890 -0.139451570 H10 H 0.174234360 0.026992520 -0.282877830 H11 H 0.173523140 0.203497390 0.610550130 H12 H 0.108756440 0.137441080 0.497933300 H13 H 0.117066390 0.181023650 0.689677720 H14 H 0.117880420 -0.021398940 -0.335216760 H15 H 0.229171210 0.500933730 -0.000278470 H16 H 0.242271960 0.376376240 0.053746310 H17 H 0.174333590 0.421580880 0.032041390 H18 H 0.253696530 -0.185968750 0.295981070 H19 H 0.257523940 -0.050808180 0.237996520 H20 H 0.195713660 -0.177223220 0.290344080 N1 N 0.127982500 -0.003304620 -0.278259040 N2 N 0.127262280 0.175683700 0.627897740 N3 N 0.242125800 -0.152533360 0.281227270 N4 N 0.220441710 0.454798150 0.019301150 O1 O 0.146864110 0.218161440 0.775525990 O2 O 0.147827680 -0.021025940 -0.435242190 O3 O 0.226045790 -0.266966690 0.329905360 O4 O 0.197072710 0.544530140 -0.020082110 #END data_SH1_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 13.2223 _cell_length_b 15.3049 _cell_length_c 31.0975 _cell_angle_alpha 90.0 _cell_angle_beta 31.954 _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 0.948724070 0.267925540 0.377694230 C2 C 1.147447360 0.249479690 0.324718150 C3 C 1.152664060 0.163488690 0.341972990 C4 C 1.316976010 0.133715270 0.301340750 C5 C 1.482938420 0.187986990 0.241913290 C6 C 1.478757060 0.274607400 0.224222170 C7 C 1.302167000 0.302902420 0.268693290 C8 C 0.841035110 0.183290870 0.427038610 C9 C 0.965041800 0.122956640 0.404623230 C10 C 0.897537140 0.043103360 0.441396810 C11 C 0.704255070 0.019765250 0.501921050 C12 C 0.578612620 0.080154670 0.524794050 C13 C 0.656644930 0.163465060 0.484252500 C14 C 0.854192820 0.349704490 0.430769400 C15 C 0.808687900 0.411161040 0.413437580 C16 C 0.723232110 0.488858750 0.454140130 C17 C 0.679333820 0.508829770 0.513728440 C18 C 0.724702910 0.447290470 0.531497950 C19 C 0.814702620 0.366356400 0.486936750 C20 C 0.952270790 0.289232460 0.328229170 C21 C 0.868750720 0.374133430 0.350646460 C22 C 0.857511410 0.406084160 0.313764100 C23 C 0.928654750 0.355168890 0.253110890 C24 C 1.012899200 0.269662150 0.230236330 C25 C 1.021334960 0.238966690 0.270910180 C26 C 1.081394430 0.220889300 0.171412510 C27 C 1.074257400 0.250343330 0.130271200 C28 C 0.920984360 0.384287220 0.213814580 C29 C 0.681567150 0.467272210 0.589327090 C30 C 0.592047330 0.547469890 0.634277070 C31 C 0.592875320 0.586450320 0.556743710 C32 C 1.640283970 0.326644920 0.166559380 C33 C 1.817274320 0.299619450 0.121699180 C34 C 1.652983190 0.161189540 0.198994210 C35 C 0.391664250 0.056900150 0.583479240 C36 C 0.311477210 -0.025694420 0.624484170 C37 C 0.628441610 -0.060150070 0.541091690 H1 H 1.324610770 0.069386540 0.313178930 H2 H 1.296392540 0.367306420 0.256301090 H3 H 0.987765420 -0.003388530 0.425651340 H4 H 0.565044630 0.209340230 0.500527480 H5 H 0.687595950 0.536133280 0.442245700 H6 H 0.849601850 0.319672120 0.499373390 H7 H 0.795438480 0.469655920 0.329507800 H8 H 1.083664310 0.175341840 0.254642330 H9 H 0.554091030 0.636012110 0.547428710 H10 H 0.714722930 0.421922520 0.603015470 H11 H 1.144366760 0.157170740 0.153938760 H12 H 0.860665150 0.447150470 0.227035260 H13 H 0.982850040 0.356857510 0.128497510 H14 H 0.489882210 0.660536350 0.643681960 H15 H 0.391749200 -0.139050110 0.626184960 H16 H 0.711753430 -0.109069720 0.527865280 H17 H 0.296963670 0.101364700 0.600949120 H18 H 1.930848410 0.193454770 0.112278840 H19 H 1.668922640 0.097714920 0.208263530 H20 H 1.638700290 0.391216910 0.152929940 N1 N 0.553208620 0.603517530 0.612466570 N2 N 0.989032700 0.335011010 0.156976420 N3 N 1.806892170 0.213615490 0.143429330 N4 N 0.446095670 -0.080375080 0.597795590 O1 O 1.129830850 0.213248170 0.077754700 O2 O 0.547560060 0.572031690 0.686346060 O3 O 1.967971600 0.339644690 0.069757340 O4 O 0.149713020 -0.053176090 0.676872720 #END data_SH1_00388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 16.2613 _cell_length_b 16.2613 _cell_length_c 49.6091 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.335260410 0.357352720 0.571467970 C2 C -0.326482920 0.265673460 0.578133460 C3 C -0.363972300 0.247798800 0.603880120 C4 C -0.363115970 0.169366780 0.613736030 C5 C -0.325037930 0.105403050 0.598469220 C6 C -0.287185340 0.122931960 0.572539360 C7 C -0.289745320 0.206556380 0.563052200 C8 C -0.381759860 0.389915210 0.596156790 C9 C -0.397825070 0.323874910 0.614915620 C10 C -0.438797960 0.339439170 0.638405760 C11 C -0.465547740 0.421141720 0.644266470 C12 C -0.449596800 0.487919020 0.625481910 C13 C -0.406196020 0.468298380 0.601021280 C14 C -0.252596810 0.400451360 0.566779370 C15 C -0.250545740 0.437117830 0.540259300 C16 C -0.182208100 0.478782880 0.531899070 C17 C -0.113071410 0.485824090 0.549493520 C18 C -0.114695650 0.449083760 0.576214130 C19 C -0.188142460 0.405834830 0.584055780 C20 C -0.380203150 0.373351620 0.544798080 C21 C -0.328682350 0.420521220 0.526798970 C22 C -0.356886240 0.441678510 0.501806580 C23 C -0.437352060 0.416927160 0.493624770 C24 C -0.489554440 0.369445490 0.511632220 C25 C -0.456967130 0.348740040 0.537745720 C26 C -0.567383060 0.345777430 0.503507360 C27 C -0.600863630 0.365795520 0.477603000 C28 C -0.469006590 0.436614520 0.468568650 C29 C -0.047408180 0.456269770 0.593096280 C30 C 0.026211060 0.499057540 0.585647330 C31 C -0.042347750 0.527291800 0.542082150 C32 C -0.250463820 0.060534200 0.557917520 C33 C -0.247306530 -0.023039320 0.567028510 C34 C -0.322372850 0.024958830 0.607471270 C35 C -0.475775840 0.566822360 0.631352310 C36 C -0.519042460 0.587529940 0.655587070 C37 C -0.507254730 0.440388300 0.667727300 H1 H -0.390842920 0.154335650 0.633018600 H2 H -0.261831860 0.220775390 0.543756010 H3 H -0.451632030 0.290919130 0.652829550 H4 H -0.393748900 0.517316320 0.586774710 H5 H -0.179116630 0.506875440 0.512078120 H6 H -0.190462970 0.378032690 0.603909130 H7 H -0.319402570 0.477075890 0.487910560 H8 H -0.495029010 0.313363840 0.551444710 H9 H -0.035801590 0.556516220 0.522567990 H10 H -0.047987550 0.429157450 0.613024100 H11 H -0.606731370 0.310424830 0.516754780 H12 H -0.434398940 0.471785290 0.453885960 H13 H -0.567601560 0.427191530 0.443009930 H14 H 0.073326610 0.563438420 0.553449410 H15 H -0.562206900 0.531337220 0.689954400 H16 H -0.521741180 0.394501970 0.682839870 H17 H -0.464217280 0.616963950 0.617508770 H18 H -0.284465800 -0.092735240 0.599437240 H19 H -0.349016970 0.006390560 0.626546120 H20 H -0.222117770 0.072920140 0.538595950 N1 N 0.021770100 0.532955600 0.559045690 N2 N -0.544914960 0.412506570 0.461402470 N3 N -0.286131380 -0.033981340 0.592688090 N4 N -0.531706350 0.517793850 0.672718040 O1 O -0.668219080 0.348371810 0.468298860 O2 O 0.088980280 0.509285860 0.598763440 O3 O -0.216811540 -0.082794290 0.555934300 O4 O -0.544936430 0.654471390 0.662869590 #END data_SH1_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 9.6471 _cell_length_b 21.2254 _cell_length_c 14.7136 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657551230 0.749981100 0.231681000 C2 C 0.570153600 0.766762320 0.315321870 C3 C 0.604044790 0.725519150 0.390215820 C4 C 0.537917960 0.732311460 0.471721290 C5 C 0.435422400 0.780283950 0.482337620 C6 C 0.400773470 0.821970320 0.407261730 C7 C 0.473419610 0.812870120 0.322812290 C8 C 0.744955830 0.694754450 0.266811620 C9 C 0.711088480 0.681429040 0.360513510 C10 C 0.777223690 0.633747390 0.405319940 C11 C 0.879702740 0.597305200 0.359063680 C12 C 0.914329270 0.610444850 0.264755700 C13 C 0.841675350 0.661171670 0.220612460 C14 C 0.570116420 0.733217870 0.148051300 C15 C 0.603956100 0.774481210 0.073171300 C16 C 0.537781770 0.767705020 -0.008321260 C17 C 0.435313510 0.719720500 -0.018940840 C18 C 0.400721060 0.678013530 0.056121510 C19 C 0.473394060 0.687105260 0.140562330 C20 C 0.744966750 0.805205100 0.196549090 C21 C 0.711019440 0.818563070 0.102869010 C22 C 0.777125940 0.866255340 0.058068900 C23 C 0.879632660 0.902686420 0.104315340 C24 C 0.914344190 0.889513680 0.198599350 C25 C 0.841743570 0.838765810 0.242730700 C26 C 1.013769410 0.925088500 0.242758380 C27 C 1.087092410 0.975770100 0.199974450 C28 C 0.949726520 0.951495100 0.062308150 C29 C 0.301328890 0.631691470 0.045113450 C30 C 0.227917980 0.621932330 -0.038384920 C31 C 0.365152880 0.710741970 -0.099874870 C32 C 0.301336520 0.868273060 0.418262960 C33 C 0.227955600 0.878041490 0.501770980 C34 C 0.365275370 0.789264030 0.563276040 C35 C 1.013748040 0.574869090 0.220592580 C36 C 1.087128100 0.524210310 0.263390970 C37 C 0.949843880 0.548515310 0.401081630 H1 H 0.561482260 0.701941480 0.529025030 H2 H 0.448941280 0.843522150 0.266079060 H3 H 0.753680980 0.622789160 0.475701650 H4 H 0.866132950 0.671649790 0.150286510 H5 H 0.561300280 0.798091220 -0.065614840 H6 H 0.448949250 0.656445630 0.197293320 H7 H 0.753519710 0.877238190 -0.012295570 H8 H 0.866284910 0.828258600 0.313035640 H9 H 0.384338360 0.739631080 -0.159284370 H10 H 0.274818500 0.600399910 0.100547520 H11 H 1.040376630 0.915674600 0.312929270 H12 H 0.930451610 0.964563080 -0.007759200 H13 H 1.096483410 1.020667270 0.076173520 H14 H 0.218357670 0.658981580 -0.167472700 H15 H 1.096628140 0.479354920 0.387220140 H16 H 0.930628990 0.535470600 0.471164630 H17 H 1.040292180 0.584259410 0.150404940 H18 H 0.218461040 0.841012020 0.630874230 H19 H 0.384501090 0.760388140 0.622693320 H20 H 0.274776200 0.899549080 0.362820620 N1 N 0.269245660 0.665218790 -0.107945660 N2 N 1.045663310 0.984995900 0.107469710 N3 N 0.269328970 0.834770530 0.571340890 N4 N 1.045776990 0.515013910 0.355916490 O1 O 1.176234070 1.010146690 0.231928450 O2 O 0.138770860 0.582884460 -0.055892120 O3 O 0.138800670 0.917088480 0.519279740 O4 O 1.176259390 0.489835060 0.231436220 #END data_SH1_00390 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 20.0287 _cell_length_b 13.7318 _cell_length_c 13.7334 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.624963000 0.915129870 0.665081770 C2 C 0.658089500 0.814441010 0.666476910 C3 C 0.645267550 0.763730210 0.576212750 C4 C 0.670328580 0.672307060 0.562031080 C5 C 0.709141620 0.627371420 0.636780830 C6 C 0.722254470 0.677968950 0.727818120 C7 C 0.694732830 0.774150020 0.739147850 C8 C 0.591857720 0.916494710 0.564389850 C9 C 0.604715450 0.826223380 0.513698750 C10 C 0.579674100 0.812016420 0.422277120 C11 C 0.540847620 0.886747680 0.377326520 C12 C 0.527701240 0.977792660 0.427904150 C13 C 0.555201890 0.989149130 0.524083530 C14 C 0.575473570 0.930629670 0.748879710 C15 C 0.594665730 1.014336740 0.806146060 C16 C 0.557226040 1.041291990 0.884794850 C17 C 0.499193820 0.986360030 0.909909260 C18 C 0.479568940 0.902029830 0.852605250 C19 C 0.520697600 0.876658380 0.770467620 C20 C 0.674447520 0.998944800 0.680590450 C21 C 0.655272320 1.056166520 0.764332430 C22 C 0.692717770 1.134805230 0.791321430 C23 C 0.750739720 1.159955800 0.736390150 C24 C 0.770345200 1.102704200 0.652020360 C25 C 0.729209500 1.020576960 0.626610880 C26 C 0.826635280 1.127685320 0.599331930 C27 C 0.868187250 1.209137600 0.623505330 C28 C 0.790462140 1.238747220 0.760425220 C29 C 0.423272140 0.849336520 0.877552450 C30 C 0.381733230 0.873462400 0.959024340 C31 C 0.459476840 1.010360010 0.988708930 C32 C 0.759898990 0.633784450 0.799743370 C33 C 0.787693930 0.538130830 0.789796830 C34 C 0.735713380 0.535004920 0.626345290 C35 C 0.490042420 1.049699290 0.383706440 C36 C 0.462263680 1.039722120 0.288056940 C37 C 0.514287400 0.876281530 0.284966610 H1 H 0.661413700 0.632673770 0.494897800 H2 H 0.704001710 0.812986900 0.806555360 H3 H 0.588615550 0.744878880 0.382656120 H4 H 0.545911010 1.056561020 0.562909350 H5 H 0.570571350 1.103862750 0.928991010 H6 H 0.506836380 0.813983780 0.726894670 H7 H 0.679386510 1.178963590 0.853921430 H8 H 0.743058170 0.977047250 0.563904030 H9 H 0.470360780 1.071999820 1.035355670 H10 H 0.408226630 0.786456070 0.835381090 H11 H 0.841666320 1.085557830 0.536418440 H12 H 0.779591100 1.285356580 0.822095560 H13 H 0.873588740 1.318549380 0.725588030 H14 H 0.376355210 0.975480250 1.068497770 H15 H 0.458680400 0.939504980 0.176779210 H16 H 0.521578290 0.810912940 0.242056160 H17 H 0.479964790 1.117730490 0.420716570 H18 H 0.791309690 0.426822430 0.689611350 H19 H 0.728443730 0.492078370 0.560986280 H20 H 0.769954170 0.670808660 0.867768770 N1 N 0.405154900 0.957380790 1.010648870 N2 N 0.844777830 1.260717800 0.707452130 N3 N 0.772039470 0.494505120 0.697880090 N4 N 0.477949900 0.947800370 0.244451640 O1 O 0.918662400 1.237924650 0.582657470 O2 O 0.331264790 0.832592350 0.987800570 O3 O 0.821453570 0.492123400 0.847897940 O4 O 0.428495250 1.097797890 0.242041420 #END data_SH1_00391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.8642 _cell_length_b 29.6687 _cell_length_c 14.5677 _cell_angle_alpha 90.0 _cell_angle_beta 51.6817 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.904467020 0.902289560 0.338873030 C2 C 0.852389800 0.855990710 0.343505760 C3 C 0.798695350 0.857568130 0.284531150 C4 C 0.746738200 0.819760760 0.278331670 C5 C 0.745861030 0.778818730 0.330370860 C6 C 0.799734080 0.776976400 0.389867580 C7 C 0.853321310 0.817729920 0.393962830 C8 C 0.874773070 0.930469920 0.270962920 C9 C 0.812408490 0.903173360 0.240103910 C10 C 0.777399480 0.921713540 0.179009000 C11 C 0.802796690 0.968092960 0.145969860 C12 C 0.865529380 0.995773760 0.176724770 C13 C 0.900477650 0.974635960 0.241138820 C14 C 0.848724280 0.921518890 0.460184700 C15 C 0.944220880 0.930410440 0.470347770 C16 C 0.914589570 0.947730990 0.571849690 C17 C 0.789023900 0.956958230 0.667481480 C18 C 0.692416310 0.948097870 0.657884410 C19 C 0.728456630 0.929841150 0.549102870 C20 C 1.041991560 0.901166880 0.280836550 C21 C 1.062564880 0.917946670 0.360528200 C22 C 1.179157060 0.919866150 0.326342900 C23 C 1.280188160 0.905219400 0.211710820 C24 C 1.260186290 0.888292000 0.131027260 C25 C 1.135615400 0.886962650 0.171275270 C26 C 1.358678190 0.874185870 0.020208440 C27 C 1.483268080 0.875252680 -0.021393980 C28 C 1.400054450 0.906407890 0.172530350 C29 C 0.571097620 0.957159200 0.751024310 C30 C 0.533462300 0.975323280 0.859949230 C31 C 0.753810160 0.974499130 0.772192730 C32 C 0.798384980 0.737154130 0.439983510 C33 C 0.745485170 0.696264650 0.436804980 C34 C 0.694530090 0.739561070 0.326740260 C35 C 0.889689720 1.040655670 0.144290340 C36 C 0.855617640 1.062278630 0.080184950 C37 C 0.769454020 0.988596150 0.084106010 H1 H 0.705802460 0.820059960 0.234540910 H2 H 0.893932840 0.816989240 0.437961590 H3 H 0.730439280 0.901937030 0.154762370 H4 H 0.947337710 0.994756430 0.264841760 H5 H 0.984586760 0.954708110 0.581708350 H6 H 0.657658230 0.923014350 0.540354340 H7 H 1.197063530 0.932329250 0.384539090 H8 H 1.118945090 0.874445100 0.112293740 H9 H 0.819635060 0.982124170 0.786985680 H10 H 0.498493060 0.950690530 0.744785180 H11 H 1.344797010 0.861529390 -0.040519810 H12 H 1.423383480 0.918500590 0.226762640 H13 H 1.580834710 0.893391700 0.036276850 H14 H 0.610027380 0.995698070 0.937092440 H15 H 0.769753100 1.047035730 0.008873140 H16 H 0.722411010 0.970531250 0.057586280 H17 H 0.936328370 1.061553930 0.166743990 H18 H 0.657189460 0.672927170 0.373373720 H19 H 0.652414280 0.737872350 0.284265080 H20 H 0.838235060 0.735418870 0.484467310 N1 N 0.634989350 0.982853290 0.860707600 N2 N 1.493333930 0.892407300 0.064240210 N3 N 0.694989150 0.701524060 0.376454360 N4 N 0.794525300 1.032292870 0.054166940 O1 O 1.576843800 0.863766620 -0.116684880 O2 O 0.429943260 0.984602230 0.947546340 O3 O 0.739020960 0.659390700 0.477663980 O4 O 0.872007640 1.101354740 0.047040080 #END data_SH1_00392 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0449 _cell_length_b 27.6086 _cell_length_c 19.1038 _cell_angle_alpha 90.0 _cell_angle_beta 138.549 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.046980730 0.140910720 0.625688110 C2 C 0.289068050 0.124520430 0.700321570 C3 C 0.333649420 0.080952780 0.755643330 C4 C 0.540319630 0.060075210 0.826424760 C5 C 0.711373660 0.081539610 0.845291760 C6 C 0.667723130 0.125387550 0.789901140 C7 C 0.447250890 0.145956180 0.716130240 C8 C -0.041898160 0.102052630 0.644303680 C9 C 0.130984040 0.067193090 0.721336730 C10 C 0.087246040 0.029314220 0.749726670 C11 C -0.129766220 0.024430500 0.702891820 C12 C -0.304596450 0.059376270 0.625305930 C13 C -0.249999960 0.098624780 0.598115310 C14 C 0.027943850 0.192466930 0.648224790 C15 C -0.103007550 0.222406370 0.555243370 C16 C -0.140880780 0.269893440 0.557993560 C17 C -0.050483900 0.289658920 0.653065250 C18 C 0.081463940 0.259742810 0.746955730 C19 C 0.116543020 0.209945020 0.739954190 C20 C -0.087152730 0.144602830 0.509900310 C21 C -0.173478580 0.193098040 0.470543450 C22 C -0.298419860 0.204374120 0.368640280 C23 C -0.342917560 0.168026560 0.301538700 C24 C -0.256590440 0.119139530 0.340600990 C25 C -0.125921350 0.109112670 0.448544730 C26 C -0.300642990 0.084210410 0.274957240 C27 C -0.430303930 0.093506820 0.167335760 C28 C -0.468296560 0.177428770 0.197786800 C29 C 0.168231080 0.279243150 0.838624340 C30 C 0.135121550 0.328710210 0.847103340 C31 C -0.083597910 0.337460610 0.660295940 C32 C 0.834572180 0.145883770 0.808766070 C33 C 1.054955440 0.125941760 0.881877920 C34 C 0.923478200 0.061960020 0.916052050 C35 C -0.514205450 0.054308260 0.580420790 C36 C -0.571653250 0.015497930 0.606483680 C37 C -0.183252450 -0.013183400 0.728682210 H1 H 0.578063740 0.027349850 0.868997030 H2 H 0.411650300 0.178652550 0.674092330 H3 H 0.214192170 0.002642210 0.807391670 H4 H -0.378280410 0.125034810 0.540402960 H5 H -0.238662850 0.293145260 0.489240580 H6 H 0.214545170 0.187089980 0.809191840 H7 H -0.365182620 0.240525830 0.337169340 H8 H -0.060192020 0.072851900 0.479036870 H9 H -0.179711550 0.362322730 0.594261290 H10 H 0.266650730 0.257288520 0.908941980 H11 H -0.237178490 0.047714590 0.303247350 H12 H -0.539072200 0.212816450 0.162171060 H13 H -0.599492050 0.149746990 0.060556450 H14 H -0.021659550 0.390146060 0.755342620 H15 H -0.426500680 -0.044549690 0.702738520 H16 H -0.063342490 -0.040832700 0.785679240 H17 H -0.645509080 0.080116860 0.522599470 H18 H 1.236076640 0.068334500 0.984220050 H19 H 0.970610850 0.029369390 0.960727660 H20 H 0.803832030 0.178515720 0.767957840 N1 N 0.003418490 0.355090500 0.750753080 N2 N -0.507511420 0.142538170 0.136449650 N3 N 1.081182400 0.082923400 0.932249180 N4 N -0.388801760 -0.016887230 0.683366970 O1 O -0.479648170 0.065744130 0.102476720 O2 O 0.203111960 0.349754590 0.923303690 O3 O 1.214417680 0.140763250 0.904788580 O4 O -0.749723120 0.007400320 0.572247860 #END data_SH1_00393 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.3003 _cell_length_b 29.689 _cell_length_c 13.295 _cell_angle_alpha 90.0 _cell_angle_beta 151.1296 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290829840 0.092689420 0.941366530 C2 C 0.194093750 0.107468830 0.923462140 C3 C 0.258831130 0.148701460 1.038193510 C4 C 0.190278980 0.167857850 1.042970110 C5 C 0.054685500 0.146916720 0.934180060 C6 C -0.011130630 0.105414780 0.818369320 C7 C 0.065448520 0.086596490 0.818204890 C8 C 0.417709560 0.129883110 1.078568410 C9 C 0.395751820 0.162428180 1.133158860 C10 C 0.496368970 0.198545060 1.255263040 C11 C 0.622929770 0.203888630 1.328280740 C12 C 0.645760770 0.171268030 1.273969950 C13 C 0.536540290 0.133815270 1.144965610 C14 C 0.362546110 0.045365760 1.033547430 C15 C 0.307426670 0.016744740 0.889954540 C16 C 0.357037200 -0.027037450 0.941377280 C17 C 0.463387000 -0.044251700 1.137350240 C18 C 0.519370290 -0.015642330 1.282666060 C19 C 0.463571490 0.030225900 1.221072030 C20 C 0.188926200 0.088039680 0.729844690 C21 C 0.201108400 0.042874920 0.703983290 C22 C 0.119350010 0.031377020 0.525619910 C23 C 0.022098490 0.064190650 0.365483580 C24 C 0.009262970 0.109713750 0.390419250 C25 C 0.097794130 0.120124200 0.581248710 C26 C -0.085273810 0.141234210 0.234354600 C27 C -0.174249450 0.131501030 0.043398480 C28 C -0.063241230 0.054401430 0.181822800 C29 C 0.622364780 -0.032648410 1.472067650 C30 C 0.679168870 -0.078195760 1.536071140 C31 C 0.517432170 -0.088275710 1.197439750 C32 C -0.142473140 0.085407000 0.713565600 C33 C -0.220270360 0.103630580 0.711944160 C34 C -0.019405340 0.164822940 0.933740340 C35 C 0.768702120 0.176762410 1.345494900 C36 C 0.878568400 0.213808350 1.474004430 C37 C 0.728247930 0.239785570 1.452257790 H1 H 0.236619820 0.198815460 1.127998410 H2 H 0.017999330 0.055659280 0.732658140 H3 H 0.482429820 0.223463490 1.298471350 H4 H 0.551735640 0.109150030 1.102889680 H5 H 0.317376680 -0.049228270 0.836279030 H6 H 0.504052580 0.052055740 1.327443630 H7 H 0.126486780 -0.002314840 0.502379520 H8 H 0.089678120 0.153906320 0.602584440 H9 H 0.481863900 -0.111922890 1.098978130 H10 H 0.664751330 -0.011637500 1.581350100 H11 H -0.095654030 0.175209380 0.251347730 H12 H -0.060656860 0.021369840 0.150121790 H13 H -0.215929240 0.078466170 -0.100243980 H14 H 0.656432460 -0.135862160 1.425490840 H15 H 0.922831020 0.270365820 1.609481820 H16 H 0.720102010 0.265655240 1.500249420 H17 H 0.786739300 0.152678140 1.305978520 H18 H -0.200311210 0.157753390 0.830562950 H19 H 0.021613150 0.195622050 1.015828490 H20 H -0.192397880 0.054515240 0.626896760 N1 N 0.617461590 -0.103569190 1.382761370 N2 N -0.153813880 0.085932600 0.033796490 N3 N -0.146793320 0.144401130 0.830042420 N4 N 0.846228020 0.243971130 1.518708520 O1 O -0.260968310 0.156418120 -0.104224680 O2 O 0.769541270 -0.096792890 1.698191820 O3 O -0.336107720 0.089036130 0.625635180 O4 O 0.990746550 0.222077700 1.545826830 #END data_SH1_00394 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 8.8226 _cell_length_b 10.2335 _cell_length_c 61.6271 _cell_angle_alpha 90.0 _cell_angle_beta 142.0283 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.690979330 0.217018320 0.895908320 C2 C 0.622639860 0.100729450 0.873696300 C3 C 0.403139280 0.129764620 0.836571190 C4 C 0.309642320 0.039056590 0.811998080 C5 C 0.429929750 -0.084221240 0.823221500 C6 C 0.650931270 -0.114131570 0.860541690 C7 C 0.742008890 -0.015248780 0.885370220 C8 C 0.487069780 0.315545500 0.867503450 C9 C 0.320134130 0.261306720 0.832779000 C10 C 0.124087450 0.333128290 0.803520880 C11 C 0.085468560 0.461727340 0.807484790 C12 C 0.252718320 0.516958880 0.842350600 C13 C 0.456409140 0.437304910 0.872325030 C14 C 0.703301440 0.182025000 0.921473320 C15 C 0.944575630 0.211573260 0.957300540 C16 C 0.995685880 0.187798140 0.984410120 C17 C 0.809631860 0.133748240 0.977114260 C18 C 0.566370360 0.103768350 0.941120650 C19 C 0.521875390 0.130625560 0.913506660 C20 C 0.950943440 0.269749330 0.920961170 C21 C 1.096218770 0.265285500 0.956987120 C22 C 1.334702730 0.307871630 0.983710550 C23 C 1.439030800 0.356638840 0.975816900 C24 C 1.293930720 0.361429060 0.939620990 C25 C 1.043600120 0.315425210 0.912429840 C26 C 1.396766320 0.408826040 0.932265300 C27 C 1.645516970 0.455015850 0.958967520 C28 C 1.679367190 0.400959710 1.001815290 C29 C 0.387498820 0.051451310 0.934343350 C30 C 0.428345850 0.024047320 0.961472710 C31 C 0.851203980 0.107738630 1.003520260 C32 C 0.765982500 -0.233828500 0.871128170 C33 C 0.678082090 -0.333439600 0.846812390 C34 C 0.343363110 -0.179609690 0.799504450 C35 C 0.213650730 0.641605620 0.845895090 C36 C 0.012007420 0.722324870 0.816381420 C37 C -0.109844210 0.538723190 0.778799150 H1 H 0.145032810 0.058462600 0.783955970 H2 H 0.906628970 -0.035830650 0.913311850 H3 H -0.003971080 0.294638070 0.777147690 H4 H 0.583037910 0.476875050 0.898533030 H5 H 1.175438300 0.209114570 1.011550450 H6 H 0.341542780 0.108884340 0.886501720 H7 H 1.447706030 0.305546170 1.010988450 H8 H 0.932608810 0.318275590 0.885281730 H9 H 1.026883640 0.127023660 1.031060420 H10 H 0.205845500 0.028792270 0.907648770 H11 H 1.290369690 0.412809770 0.905416200 H12 H 1.800609440 0.400936710 1.029468350 H13 H 1.948962510 0.478563840 1.012840860 H14 H 0.704828960 0.038127310 1.015399660 H15 H -0.285268910 0.715084670 0.762147530 H16 H -0.243367630 0.505423930 0.751884970 H17 H 0.337030470 0.683630100 0.871724510 H18 H 0.395538510 -0.364024260 0.793250840 H19 H 0.180037940 -0.165672280 0.771228770 H20 H 0.930572850 -0.257073820 0.898838900 N1 N 0.672757830 0.056873950 0.995893450 N2 N 1.772745830 0.446311860 0.993630200 N3 N 0.460233910 -0.294725730 0.810807100 N4 N -0.141690780 0.659380330 0.783306660 O1 O 1.755254660 0.498647350 0.955629990 O2 O 0.285508400 -0.021753290 0.958654920 O3 O 0.763735710 -0.441907590 0.853047900 O4 O -0.040555190 0.832936230 0.816301620 #END data_SH1_00395 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.5991 _cell_length_b 18.151 _cell_length_c 13.2728 _cell_angle_alpha 90.0 _cell_angle_beta 76.4967 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754791840 0.472745840 0.112148230 C2 C 0.829300550 0.432668520 0.094241270 C3 C 0.877440620 0.456339100 -0.002129700 C4 C 0.946891500 0.427395930 -0.033229610 C5 C 0.971484750 0.373769860 0.029946380 C6 C 0.923340570 0.349683110 0.127041460 C7 C 0.850699240 0.381865330 0.156320540 C8 C 0.765527650 0.521822930 0.015715850 C9 C 0.838392360 0.510934880 -0.050210220 C10 C 0.859597090 0.549449710 -0.140713310 C11 C 0.809423660 0.600367600 -0.169588840 C12 C 0.735997950 0.611612920 -0.103624640 C13 C 0.716346430 0.569686580 -0.009106530 C14 C 0.688644680 0.420296190 0.124621440 C15 C 0.637286210 0.432472250 0.223129130 C16 C 0.574166880 0.391397700 0.250118700 C17 C 0.559355470 0.336549210 0.180531060 C18 C 0.610790400 0.323989970 0.081251280 C19 C 0.676483740 0.368715330 0.056498010 C20 C 0.735706530 0.516189880 0.214032020 C21 C 0.666105010 0.491189440 0.277880180 C22 C 0.638593120 0.522662190 0.372522300 C23 C 0.678967840 0.580229600 0.407782010 C24 C 0.749055780 0.605678860 0.343943550 C25 C 0.775628970 0.570730340 0.244867520 C26 C 0.787719540 0.661462840 0.378834190 C27 C 0.762165850 0.696894380 0.477186700 C28 C 0.653744840 0.614016840 0.502870130 C29 C 0.595914340 0.270734480 0.014423120 C30 C 0.530847510 0.225691270 0.037706250 C31 C 0.496352360 0.293414590 0.203846630 C32 C 0.947700960 0.297710500 0.187640200 C33 C 1.019787110 0.265066780 0.159786020 C34 C 1.041191540 0.342648860 0.002253060 C35 C 0.687835720 0.661064150 -0.132310330 C36 C 0.706401030 0.703274230 -0.226058310 C37 C 0.827963260 0.640798580 -0.260278480 H1 H 0.984116780 0.444250080 -0.105272200 H2 H 0.814036720 0.364568960 0.228480780 H3 H 0.914013940 0.542278220 -0.191587010 H4 H 0.661817350 0.577348160 0.041053590 H5 H 0.534705190 0.399462200 0.323649690 H6 H 0.715478840 0.360119650 -0.017198980 H7 H 0.586447140 0.504881930 0.421953260 H8 H 0.827794800 0.588999340 0.196203010 H9 H 0.455066240 0.299033490 0.276028450 H10 H 0.633830120 0.260951170 -0.059656770 H11 H 0.839937200 0.680811240 0.331927470 H12 H 0.602117810 0.598543500 0.555400130 H13 H 0.673996260 0.692469980 0.603847920 H14 H 0.437542280 0.210871260 0.154623390 H15 H 0.793700780 0.717698410 -0.352081410 H16 H 0.881446100 0.635902790 -0.313982280 H17 H 0.633061200 0.669844230 -0.083772260 H18 H 1.114019160 0.269803350 0.042296380 H19 H 1.080652760 0.357359090 -0.068714250 H20 H 0.912309150 0.279406270 0.260044990 N1 N 0.483829160 0.242219630 0.136906350 N2 N 0.692883610 0.668036890 0.534080210 N3 N 1.062867340 0.292307490 0.063185070 N4 N 0.779659510 0.688322850 -0.285500940 O1 O 0.791351000 0.746330100 0.515834690 O2 O 0.512032570 0.177346890 -0.014842150 O3 O 1.047117190 0.219047290 0.206768920 O4 O 0.668702860 0.748187020 -0.259141440 #END data_SH1_00396 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.2247 _cell_length_b 13.326 _cell_length_c 20.7014 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.336117360 0.924752000 0.288777240 C2 C 0.359196020 0.839737240 0.246769750 C3 C 0.402461820 0.787058930 0.280798210 C4 C 0.428793630 0.708199860 0.252029260 C5 C 0.413315830 0.678311660 0.188315360 C6 C 0.369805840 0.730974140 0.153771000 C7 C 0.343348200 0.813538880 0.186213590 C8 C 0.370824470 0.914993120 0.350420370 C9 C 0.409579900 0.833136090 0.344268540 C10 C 0.444704550 0.811206530 0.393921480 C11 C 0.442849130 0.869538960 0.451739820 C12 C 0.403952550 0.952038960 0.458276880 C13 C 0.367844650 0.972083360 0.404573980 C14 C 0.340582070 1.028339730 0.256918430 C15 C 0.286631090 1.073787420 0.251494890 C16 C 0.281141530 1.166695200 0.224365910 C17 C 0.328929160 1.218394530 0.201496910 C18 C 0.383362800 1.173123190 0.206798440 C19 C 0.386922190 1.075116020 0.235750090 C20 C 0.273860420 0.915919690 0.300988890 C21 C 0.245774740 1.004947270 0.278478580 C22 C 0.189802960 1.012798370 0.284687420 C23 C 0.159358320 0.932680110 0.313470890 C24 C 0.187344880 0.842850000 0.336239680 C25 C 0.246356770 0.838280280 0.328587840 C26 C 0.157466780 0.765688210 0.364036930 C27 C 0.098731890 0.768873400 0.372057170 C28 C 0.102670850 0.936608330 0.320954580 C29 C 0.429376720 1.223839260 0.184502070 C30 C 0.426651510 1.321400690 0.155550710 C31 C 0.325786530 1.312551490 0.173648000 C32 C 0.355139220 0.701424860 0.092079150 C33 C 0.380994460 0.619460970 0.059013800 C34 C 0.438570770 0.599072680 0.156890050 C35 C 0.402492720 1.008056050 0.514482590 C36 C 0.438094760 0.989238460 0.568428340 C37 C 0.477425040 0.850672520 0.503491290 H1 H 0.461421470 0.667399890 0.276553960 H2 H 0.310807940 0.853687430 0.161195800 H3 H 0.474195280 0.750116860 0.390510940 H4 H 0.338567600 1.033321700 0.408579500 H5 H 0.241084480 1.202467000 0.219724860 H6 H 0.427177540 1.040178020 0.240103260 H7 H 0.167729610 1.078870140 0.268169480 H8 H 0.267927120 0.771869650 0.345294190 H9 H 0.286944660 1.351844290 0.167767600 H10 H 0.470079390 1.190817030 0.188221780 H11 H 0.177894840 0.698504770 0.381141110 H12 H 0.078498170 1.000611060 0.305374900 H13 H 0.033565390 0.863628190 0.353480270 H14 H 0.368741550 1.428399250 0.132216050 H15 H 0.500261330 0.892419860 0.594968560 H16 H 0.507651000 0.790733340 0.502801120 H17 H 0.373700690 1.069617820 0.519842230 H18 H 0.441897230 0.514461190 0.074290500 H19 H 0.471351600 0.555678310 0.178991920 H20 H 0.322809450 0.740109840 0.065945930 N1 N 0.371428020 1.359453200 0.152554870 N2 N 0.075082510 0.860117470 0.348198280 N3 N 0.423175620 0.572593290 0.096940680 N4 N 0.474774450 0.906759740 0.557304160 O1 O 0.068221600 0.705781200 0.395712970 O2 O 0.464187970 1.372962590 0.134278490 O3 O 0.371559220 0.586862580 0.004961860 O4 O 0.440508290 1.033369140 0.620084260 #END data_SH1_00397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.3845 _cell_length_b 24.3316 _cell_length_c 22.9477 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064611850 0.945394520 0.153556330 C2 C 0.066473660 0.948312510 0.220310970 C3 C 0.141521340 0.911531360 0.243273000 C4 C 0.155794600 0.907680420 0.302072510 C5 C 0.096227920 0.940142250 0.340544190 C6 C 0.020555340 0.977253540 0.317748790 C7 C 0.008467780 0.979801090 0.255471310 C8 C 0.146603140 0.903021210 0.140855290 C9 C 0.190591960 0.883800660 0.194619640 C10 C 0.265496360 0.845688800 0.193304600 C11 C 0.299893820 0.825060110 0.138615390 C12 C 0.255974020 0.844214450 0.084325820 C13 C 0.177274240 0.884386570 0.088080480 C14 C -0.037697990 0.929151730 0.128872820 C15 C -0.073823990 0.971117070 0.089626350 C16 C -0.164106910 0.964886570 0.062666070 C17 C -0.222305400 0.916776200 0.073502060 C18 C -0.186422040 0.874365100 0.112945440 C19 C -0.090843560 0.882898490 0.140255280 C20 C 0.083065620 1.001104180 0.124196970 C21 C 0.000122000 1.015177090 0.086764730 C22 C 0.001201440 1.063387530 0.056269350 C23 C 0.084576890 1.099647460 0.061634880 C24 C 0.168325440 1.085756690 0.099224620 C25 C 0.163562660 1.034484560 0.130406410 C26 C 0.248700200 1.121169490 0.104113870 C27 C 0.254770490 1.172364320 0.073436140 C28 C 0.089597890 1.148956100 0.031804270 C29 C -0.243371630 0.827928000 0.123133010 C30 C -0.338651160 0.818716450 0.096366340 C31 C -0.314163080 0.908333310 0.047401880 C32 C -0.036736640 1.008504130 0.355389860 C33 C -0.025793660 1.006523000 0.417479170 C34 C 0.107472430 0.937880910 0.400402960 C35 C 0.289845440 0.823972650 0.031595230 C36 C 0.368071370 0.783989700 0.026989630 C37 C 0.375450920 0.786466630 0.134716190 H1 H 0.211667410 0.880368480 0.320418200 H2 H -0.047601620 1.007251500 0.237686700 H3 H 0.299777560 0.830587560 0.233066340 H4 H 0.143631510 0.899145320 0.048043290 H5 H -0.192923540 0.995804130 0.033000950 H6 H -0.062883910 0.851708960 0.169807640 H7 H -0.060162510 1.074911370 0.027864110 H8 H 0.225349330 1.023440760 0.158639310 H9 H -0.346616280 0.937763760 0.017435020 H10 H -0.217347210 0.796115450 0.152408340 H11 H 0.311412340 1.111222540 0.131972150 H12 H 0.030585610 1.162570550 0.002873270 H13 H 0.171999820 1.218318080 0.015675230 H14 H -0.434523550 0.856834510 0.039088740 H15 H 0.461707990 0.739511320 0.080227360 H16 H 0.412354880 0.769934420 0.172919370 H17 H 0.257664990 0.837955810 -0.009063220 H18 H 0.059137450 0.966967080 0.479352480 H19 H 0.161998320 0.911392030 0.421134910 H20 H -0.093256560 1.036254670 0.338875670 N1 N -0.367314800 0.862677350 0.058393490 N2 N 0.168954160 1.182278830 0.037683420 N3 N 0.050390630 0.968884800 0.435562710 N4 N 0.406334030 0.767783040 0.082673880 O1 O 0.321438710 1.206659280 0.074345210 O2 O -0.395124300 0.779626130 0.102034470 O3 O -0.071765400 1.032008240 0.454708660 O4 O 0.403831770 0.763297930 -0.016809590 #END data_SH1_00398 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.07 _cell_length_b 13.018 _cell_length_c 27.191 _cell_angle_alpha 90.0 _cell_angle_beta 112.9812 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288900950 0.924012120 0.189594040 C2 C 0.291671440 0.810566300 0.175555220 C3 C 0.236273060 0.761683590 0.163651080 C4 C 0.229142950 0.660080660 0.150087560 C5 C 0.276658020 0.602730440 0.147770930 C6 C 0.332541580 0.651414640 0.159697960 C7 C 0.337802230 0.758628820 0.173771110 C8 C 0.226009520 0.934684080 0.184436480 C9 C 0.196064910 0.837686410 0.169085860 C10 C 0.139255400 0.829991120 0.162235580 C11 C 0.109781840 0.918173710 0.170318870 C12 C 0.139640940 1.016052570 0.185772450 C13 C 0.199473710 1.020110530 0.192482060 C14 C 0.333460880 0.952971430 0.245113740 C15 C 0.370530170 1.034569640 0.240929010 C16 C 0.413476350 1.072235250 0.285879790 C17 C 0.421438380 1.030551310 0.336847540 C18 C 0.384292430 0.948421370 0.341367930 C19 C 0.339694080 0.911431210 0.292812910 C20 C 0.304469320 0.997812650 0.153263070 C21 C 0.352779080 1.062025080 0.184685470 C22 C 0.373794970 1.133613210 0.160143520 C23 C 0.347778750 1.144485990 0.103419280 C24 C 0.299142630 1.080130310 0.071533300 C25 C 0.278622780 1.005896330 0.099311110 C26 C 0.274267870 1.091279860 0.016620510 C27 C 0.294091060 1.164706710 -0.011725820 C28 C 0.367289800 1.215637450 0.076499980 C29 C 0.392370030 0.908600630 0.390923340 C30 C 0.436513850 0.944409100 0.439676860 C31 C 0.464192140 1.065753920 0.383634290 C32 C 0.378278140 0.595168320 0.157342440 C33 C 0.373870680 0.488423380 0.143419590 C34 C 0.271883460 0.499728740 0.134281390 C35 C 0.110691440 1.100986070 0.193495130 C36 C 0.051163210 1.098433010 0.187008630 C37 C 0.052315920 0.914773790 0.163943500 H1 H 0.187976910 0.621566700 0.140965800 H2 H 0.379155210 0.796219810 0.182791300 H3 H 0.115785850 0.758024810 0.150715650 H4 H 0.222441390 1.092458420 0.203999880 H5 H 0.441901930 1.133490910 0.283816240 H6 H 0.311581220 0.850202730 0.295408090 H7 H 0.410033370 1.182783480 0.182835930 H8 H 0.242384610 0.957241500 0.076185110 H9 H 0.493794440 1.126689110 0.383999030 H10 H 0.364958360 0.847468490 0.394728270 H11 H 0.238051840 1.043767050 -0.007483180 H12 H 0.403272230 1.266701240 0.097058790 H13 H 0.356573110 1.276501470 0.003714080 H14 H 0.502126480 1.051368520 0.465103820 H15 H -0.016421860 0.995743140 0.167056050 H16 H 0.026758260 0.845099300 0.152503250 H17 H 0.132514160 1.174194850 0.205001130 H18 H 0.313420330 0.372244090 0.122500420 H19 H 0.231887380 0.457347170 0.124791610 H20 H 0.420050840 0.630663850 0.166142990 N1 N 0.470695360 1.025121670 0.431039570 N2 N 0.341996170 1.224187590 0.023101380 N3 N 0.317307140 0.447663730 0.132418900 N4 N 0.025673090 0.998936460 0.171806880 O1 O 0.275659490 1.181312450 -0.059729010 O2 O 0.447636770 0.915299530 0.485344160 O3 O 0.411011520 0.431377670 0.140068840 O4 O 0.021338850 1.167967780 0.192701710 #END data_SH1_00399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.0423 _cell_length_b 12.2609 _cell_length_c 37.4705 _cell_angle_alpha 90.0 _cell_angle_beta 39.8251 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101448670 0.674820740 0.325197650 C2 C 0.082216620 0.797344190 0.332310890 C3 C 0.140754700 0.849076080 0.278531950 C4 C 0.134885750 0.958627920 0.275247040 C5 C 0.070724730 1.021431190 0.325159370 C6 C 0.011582490 0.969923080 0.379434010 C7 C 0.020440090 0.854279400 0.380628890 C8 C 0.177215570 0.662118950 0.261618490 C9 C 0.198921970 0.766272240 0.235244660 C10 C 0.264919270 0.773513570 0.178476520 C11 C 0.312124390 0.677762490 0.145506700 C12 C 0.290643760 0.572656210 0.171760810 C13 C 0.220573530 0.569397380 0.231702450 C14 C 0.123375400 0.636596100 0.352309540 C15 C 0.063756550 0.552225680 0.392843260 C16 C 0.071661360 0.506469770 0.422027970 C17 C 0.139026530 0.542475950 0.412221050 C18 C 0.199273640 0.627351170 0.371486860 C19 C 0.188167350 0.672927530 0.341848540 C20 C 0.022966510 0.603240090 0.354561900 C21 C 0.002270600 0.531803280 0.394224020 C22 C -0.065797860 0.460814730 0.425117230 C23 C -0.116176020 0.457731800 0.417965000 C24 C -0.095728940 0.529385100 0.378124660 C25 C -0.023370980 0.602658630 0.346598990 C26 C -0.144942750 0.525751110 0.371527870 C27 C -0.217180020 0.453400950 0.402522700 C28 C -0.185759970 0.387543960 0.448121720 C29 C 0.264289460 0.661621930 0.362305840 C30 C 0.276354910 0.617247600 0.391394530 C31 C 0.150043600 0.499017780 0.440547960 C32 C -0.050314630 1.031500300 0.427515770 C33 C -0.060109550 1.146652980 0.427159000 C34 C 0.061887830 1.132536150 0.324291470 C35 C 0.336766200 0.480423300 0.139442970 C36 C 0.406690870 0.482062970 0.079749220 C37 C 0.379501760 0.680354350 0.087915100 H1 H 0.178077700 0.999433180 0.235367770 H2 H -0.023108930 0.814474760 0.420732690 H3 H 0.282501380 0.850765600 0.157651080 H4 H 0.203640190 0.491723730 0.252008630 H5 H 0.027715100 0.442976560 0.452701260 H6 H 0.232487650 0.736315440 0.311314730 H7 H -0.082680050 0.406311320 0.455182310 H8 H -0.007160250 0.656687910 0.316689020 H9 H 0.108162930 0.435505320 0.471593880 H10 H 0.309473160 0.724733330 0.332078850 H11 H -0.130274080 0.578733430 0.341990090 H12 H -0.205572540 0.331378740 0.478678730 H13 H -0.282899040 0.334733200 0.462815100 H14 H 0.221580580 0.502163250 0.451419660 H15 H 0.472059370 0.591652970 0.015780880 H16 H 0.399881340 0.755091970 0.064902580 H17 H 0.321302870 0.401799110 0.158566960 H18 H -0.005065670 1.270939740 0.370872510 H19 H 0.103153100 1.177538790 0.285735240 H20 H -0.094651780 0.993965470 0.468120610 N1 N 0.213993470 0.534446100 0.430476330 N2 N -0.232032620 0.386397130 0.440543330 N3 N 0.000944570 1.189593950 0.371900260 N4 N 0.422791060 0.588996970 0.057943850 O1 O -0.264951580 0.443081090 0.400245310 O2 O 0.330996260 0.640929010 0.386808310 O3 O -0.111976590 1.208932650 0.466639050 O4 O 0.451687950 0.406436570 0.047138560 #END data_SH1_00400 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8939 _cell_length_b 20.2383 _cell_length_c 19.6737 _cell_angle_alpha 90.0 _cell_angle_beta 51.4388 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263415100 0.263014190 0.698446970 C2 C 0.295638870 0.224740680 0.753146690 C3 C 0.180724060 0.241665710 0.843944700 C4 C 0.187713000 0.213068220 0.904351670 C5 C 0.308965230 0.166501940 0.877221820 C6 C 0.425027530 0.149223490 0.785949090 C7 C 0.412496710 0.180730050 0.724894960 C8 C 0.117841960 0.303598920 0.767703190 C9 C 0.071846780 0.289949870 0.852859050 C10 C -0.055690520 0.321008290 0.924279380 C11 C -0.142919380 0.366887230 0.914215640 C12 C -0.097319670 0.380872050 0.828710880 C13 C 0.037934850 0.346861120 0.755558000 C14 C 0.402469930 0.305620570 0.627404160 C15 C 0.451033120 0.286985610 0.542938230 C16 C 0.573654170 0.318858240 0.470166370 C17 C 0.653191990 0.370540650 0.478140760 C18 C 0.604960520 0.389566920 0.562940840 C19 C 0.475129490 0.354452520 0.637576190 C20 C 0.237723380 0.218079340 0.645532730 C21 C 0.350156910 0.233379390 0.554038490 C22 C 0.348143940 0.199016070 0.494979200 C23 C 0.234557240 0.148046450 0.524202040 C24 C 0.121028100 0.132373820 0.616185980 C25 C 0.128069950 0.170025280 0.675762430 C26 C 0.011529280 0.082910160 0.643795370 C27 C 0.002716750 0.044912050 0.585486700 C28 C 0.227190050 0.111699630 0.467305140 C29 C 0.682781360 0.439690760 0.569941590 C30 C 0.812217640 0.475189520 0.496422620 C31 C 0.777967310 0.404463010 0.406704970 C32 C 0.541985120 0.104071080 0.760367330 C33 C 0.556353150 0.072215760 0.820167850 C34 C 0.321641230 0.136070490 0.935545080 C35 C -0.182617750 0.425386530 0.819685770 C36 C -0.317521530 0.459705590 0.891707510 C37 C -0.272931610 0.399720990 0.984220050 H1 H 0.102821650 0.224938640 0.972942100 H2 H 0.498020280 0.168445670 0.656554560 H3 H -0.092667770 0.311619690 0.988947780 H4 H 0.073684190 0.356671380 0.691290650 H5 H 0.612422470 0.305796910 0.405976790 H6 H 0.437531070 0.367963030 0.701345700 H7 H 0.431312840 0.209550060 0.425904640 H8 H 0.044316730 0.159028970 0.744608110 H9 H 0.821685130 0.393561940 0.341117190 H10 H 0.647810530 0.454236570 0.632750180 H11 H -0.073487340 0.070852430 0.712109580 H12 H 0.307146370 0.120038680 0.397730830 H13 H 0.114565020 0.037640740 0.454474070 H14 H 0.941917730 0.477458970 0.363444240 H15 H -0.447872830 0.466458210 1.024487110 H16 H -0.315178870 0.392313470 1.050197010 H17 H -0.149672880 0.436148280 0.756338640 H18 H 0.445320510 0.070397300 0.951367390 H19 H 0.240295600 0.146000160 1.004722740 H20 H 0.628944130 0.090864070 0.692599370 N1 N 0.850625190 0.452878500 0.416122610 N2 N 0.119097960 0.064020940 0.496608980 N3 N 0.436929070 0.092449950 0.908197780 N4 N -0.352804350 0.442623700 0.972848780 O1 O -0.088162610 0.000407120 0.602264420 O2 O 0.889318930 0.519970910 0.494718930 O3 O 0.653925480 0.031874550 0.805206310 O4 O -0.401287610 0.499770410 0.891592750 #END data_SH1_00401 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.9585 _cell_length_b 12.5951 _cell_length_c 23.7271 _cell_angle_alpha 62.5644 _cell_angle_beta 69.2574 _cell_angle_gamma 116.0358 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356655840 0.079544500 0.730428830 C2 C 0.547566080 0.234583850 0.704964160 C3 C 0.700926060 0.393798360 0.613227720 C4 C 0.883990470 0.548344850 0.576701570 C5 C 0.922586030 0.551415880 0.629632150 C6 C 0.768951950 0.391689610 0.722011270 C7 C 0.578609580 0.232306610 0.757328850 C8 C 0.417385000 0.167229000 0.643441330 C9 C 0.621203450 0.352556750 0.575556680 C10 C 0.705758710 0.456145360 0.492487890 C11 C 0.591679530 0.380244250 0.473294920 C12 C 0.386459730 0.193816410 0.541285610 C13 C 0.304351190 0.090403730 0.627721220 C14 C 0.350520540 -0.060948250 0.765019650 C15 C 0.125557350 -0.225778280 0.853240330 C16 C 0.082320260 -0.369309880 0.896672700 C17 C 0.260378750 -0.355340490 0.854413580 C18 C 0.487213990 -0.189872120 0.765628220 C19 C 0.523962550 -0.042582260 0.722731940 C20 C 0.111152540 -0.022675120 0.808302200 C21 C -0.021013760 -0.202341280 0.879745230 C22 C -0.245351900 -0.316917930 0.955929620 C23 C -0.347928580 -0.258071350 0.964431700 C24 C -0.215973520 -0.077435570 0.892803920 C25 C 0.019682020 0.038042080 0.813922530 C26 C -0.316967470 -0.021789760 0.901725340 C27 C -0.551195260 -0.134769150 0.979708050 C28 C -0.574188510 -0.368338700 1.040029300 C29 C 0.658441140 -0.177763820 0.725299540 C30 C 0.625119400 -0.322874980 0.766935730 C31 C 0.226165190 -0.496331790 0.895258330 C32 C 0.807902340 0.396108890 0.772685550 C33 C 0.996374610 0.553437140 0.738705120 C34 C 1.105102440 0.704079460 0.596099590 C35 C 0.277279980 0.121632050 0.522001490 C36 C 0.356430560 0.222429930 0.436389520 C37 C 0.669700250 0.478863010 0.390402860 H1 H 1.001704160 0.669735170 0.507964770 H2 H 0.462233390 0.111911700 0.826096450 H3 H 0.858550670 0.595693030 0.440335060 H4 H 0.151539380 -0.048862040 0.679255480 H5 H -0.085171330 -0.494604130 0.962967770 H6 H 0.692058450 0.081879800 0.656507060 H7 H -0.348327210 -0.452526470 1.010557460 H8 H 0.120724070 0.173210240 0.759814000 H9 H 0.062684940 -0.624437770 0.961336110 H10 H 0.827859300 -0.055225090 0.659231050 H11 H -0.220276630 0.112378280 0.848813230 H12 H -0.685025730 -0.504851980 1.096595760 H13 H -0.832078080 -0.391099730 1.101840600 H14 H 0.370215650 -0.583386660 0.884343740 H15 H 0.617314880 0.477220750 0.313302720 H16 H 0.821201750 0.618593240 0.335859510 H17 H 0.124427100 -0.016973770 0.572126600 H18 H 1.271406780 0.815551510 0.622303440 H19 H 1.227972000 0.828999590 0.528030070 H20 H 0.694592690 0.277975040 0.841507570 N1 N 0.396793280 -0.479434400 0.853928720 N2 N -0.666232530 -0.309430290 1.046221790 N3 N 1.137275750 0.703130020 0.647413660 N4 N 0.558942020 0.403996580 0.374211250 O1 O -0.657941860 -0.100492070 0.994948110 O2 O 0.762471870 -0.327630420 0.738023490 O3 O 1.047483360 0.573019580 0.776908820 O4 O 0.274747160 0.173329560 0.411859560 #END data_SH1_00402 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2877 _cell_length_b 23.4047 _cell_length_c 13.3548 _cell_angle_alpha 90.0 _cell_angle_beta 75.6922 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750002400 0.698548650 0.500044370 C2 C 0.660837070 0.734570160 0.479381500 C3 C 0.643646610 0.720589290 0.379542800 C4 C 0.567402350 0.747841800 0.345587940 C5 C 0.505043930 0.790096130 0.409229950 C6 C 0.521894230 0.804389400 0.509807030 C7 C 0.603188910 0.774449550 0.542006920 C8 C 0.781888270 0.662510550 0.401347870 C9 C 0.717765490 0.676462130 0.331762980 C10 C 0.733097290 0.649191580 0.238776240 C11 C 0.812650400 0.606948180 0.210941770 C12 C 0.877490730 0.592683680 0.280583660 C13 C 0.858209600 0.622641600 0.377616000 C14 C 0.839144400 0.734590630 0.520700420 C15 C 0.856298270 0.720653770 0.620571190 C16 C 0.932518350 0.747933970 0.654522140 C17 C 0.994900040 0.790162890 0.590833120 C18 C 0.978086500 0.804409930 0.490222910 C19 C 0.896803460 0.774451260 0.458037650 C20 C 0.718114500 0.662528310 0.598764470 C21 C 0.782185000 0.676528990 0.668374360 C22 C 0.766831420 0.649291350 0.761393320 C23 C 0.687291800 0.607042470 0.789248400 C24 C 0.622506090 0.592726780 0.719582160 C25 C 0.641825780 0.622640760 0.622503520 C26 C 0.545679020 0.551748040 0.747319640 C27 C 0.525297660 0.521536200 0.843579050 C28 C 0.668341430 0.578161290 0.882382380 C29 C 1.038944380 0.845371210 0.429146520 C30 C 1.120176370 0.875633870 0.459860670 C31 C 1.073101830 0.819085770 0.621299400 C32 C 0.461070580 0.845382720 0.570828700 C33 C 0.379825230 0.875625620 0.540100290 C34 C 0.426841630 0.819006110 0.378742040 C35 C 0.954315340 0.551701690 0.252877480 C36 C 0.974654000 0.521444570 0.156665780 C37 C 0.831565890 0.578026440 0.117850650 H1 H 0.552928370 0.738120390 0.270913220 H2 H 0.616868100 0.784547710 0.616782960 H3 H 0.685990000 0.658889350 0.185137310 H4 H 0.905804460 0.612566640 0.430530970 H5 H 0.946964060 0.738248480 0.729222080 H6 H 0.883136310 0.784518540 0.383244340 H7 H 0.813898430 0.659027730 0.815051370 H8 H 0.594279290 0.612519030 0.569565280 H9 H 1.090997690 0.811186200 0.694970370 H10 H 1.027073830 0.856289880 0.354135640 H11 H 0.497028070 0.540774960 0.696034390 H12 H 0.712836200 0.586112670 0.938896220 H13 H 0.579631260 0.517680440 0.974968300 H14 H 1.187704200 0.879588640 0.582739360 H15 H 0.920249420 0.517513720 0.025324670 H16 H 0.787033380 0.585940020 0.061356170 H17 H 1.003004810 0.540766500 0.304145770 H18 H 0.312263000 0.879525020 0.417238980 H19 H 0.408923120 0.811073110 0.305091900 H20 H 0.472967250 0.856339070 0.645813420 N1 N 1.130594850 0.858610550 0.559801350 N2 N 0.592979040 0.538620030 0.906582410 N3 N 0.369378870 0.858560710 0.440189760 N4 N 0.906925280 0.538481590 0.093681070 O1 O 0.460090170 0.484796780 0.876136130 O2 O 1.178411090 0.912373870 0.412792530 O3 O 0.321596430 0.912379250 0.587138980 O4 O 1.039854420 0.484702340 0.124138320 #END data_SH1_00403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.0572 _cell_length_b 17.0744 _cell_length_c 12.2736 _cell_angle_alpha 86.4726 _cell_angle_beta 130.6814 _cell_angle_gamma 51.7542 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689603380 0.590970020 0.300833630 C2 C 0.510370780 0.701606830 0.146354870 C3 C 0.539610890 0.619010650 0.265995000 C4 C 0.397175980 0.695965030 0.159267040 C5 C 0.219822120 0.858025690 -0.070554830 C6 C 0.189362120 0.941925760 -0.192045870 C7 C 0.343915040 0.855522770 -0.071977480 C8 C 0.824296180 0.436390480 0.521437980 C9 C 0.731838000 0.456613310 0.495676160 C10 C 0.826911080 0.332919000 0.672734350 C11 C 1.017625710 0.184038120 0.882702250 C12 C 1.111597110 0.162807450 0.909874630 C13 C 1.005263540 0.296791620 0.718208910 C14 C 0.705200170 0.568893690 0.195510680 C15 C 0.739296630 0.617247740 0.176475410 C16 C 0.757895640 0.607316920 0.086599420 C17 C 0.743475930 0.549000540 0.011897390 C18 C 0.709186180 0.500106540 0.030539910 C19 C 0.690635550 0.512913440 0.126405870 C20 C 0.718503280 0.657032700 0.339988190 C21 C 0.747436130 0.671223940 0.264936150 C22 C 0.776086490 0.727990800 0.284350830 C23 C 0.777212070 0.773060430 0.378976570 C24 C 0.748194150 0.759103840 0.454882350 C25 C 0.718648080 0.698610380 0.430756950 C26 C 0.749527430 0.803105930 0.546253930 C27 C 0.778686780 0.863556060 0.571602400 C28 C 0.805501680 0.831259430 0.402591200 C29 C 0.695475160 0.443786950 -0.042301960 C30 C 0.713527780 0.430200840 -0.138151630 C31 C 0.761181330 0.536394750 -0.080309570 C32 C 0.017054220 1.098866170 -0.414600970 C33 C -0.138380860 1.186796130 -0.536875120 C34 C 0.070818000 0.941673420 -0.186824850 C35 C 1.296336600 0.018128270 1.113954630 C36 C 1.404407480 -0.116541140 1.306546750 C37 C 1.120523120 0.054884360 1.067424120 H1 H 0.415545900 0.636599670 0.245364890 H2 H 0.323772580 0.916175690 -0.159873390 H3 H 0.760667850 0.345042360 0.657741600 H4 H 1.073038210 0.283158920 0.735342070 H5 H 0.783550130 0.642884080 0.070433040 H6 H 0.665011640 0.477012410 0.141622110 H7 H 0.798158240 0.739799340 0.229248420 H8 H 0.696786040 0.687363280 0.486474930 H9 H 0.786862570 0.570095850 -0.100550520 H10 H 0.669989550 0.407077340 -0.029169770 H11 H 0.728066820 0.793192630 0.603262770 H12 H 0.828228270 0.845606220 0.350549460 H13 H 0.826638730 0.915306890 0.508811800 H14 H 0.760132670 0.472287010 -0.216528610 H15 H 1.374045470 -0.177753840 1.397339460 H16 H 1.061731220 0.060081850 1.062238920 H17 H 1.367583500 0.001073130 1.135957940 H18 H -0.202859440 1.154406630 -0.486842250 H19 H 0.081053300 0.888557030 -0.109532290 H20 H -0.007090420 1.162407840 -0.506562780 N1 N 0.746993330 0.481107240 -0.149178090 N2 N 0.805830800 0.872774010 0.492177140 N3 N -0.094490360 1.094056260 -0.402993060 N4 N 1.299739830 -0.083775440 1.262926840 O1 O 0.782733150 0.905852560 0.649257180 O2 O 0.704050350 0.382573690 -0.207780730 O3 O -0.295749200 1.324695190 -0.732172720 O4 O 1.567178300 -0.249093550 1.493774730 #END data_SH1_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 13.3964 _cell_length_b 20.5173 _cell_length_c 17.9833 _cell_angle_alpha 90.0 _cell_angle_beta 136.4794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161323130 0.174657790 0.788710140 C2 C 0.066430470 0.123406590 0.775987200 C3 C 0.119702990 0.110665100 0.878904550 C4 C 0.050718570 0.066348180 0.885923930 C5 C -0.073956420 0.032820720 0.791171380 C6 C -0.128199740 0.045394640 0.687309530 C7 C -0.051653100 0.092536000 0.684232330 C8 C 0.274461720 0.189817090 0.909874710 C9 C 0.247081580 0.151333530 0.960887130 C10 C 0.335477150 0.157266800 1.069198790 C11 C 0.454687720 0.201616540 1.131415930 C12 C 0.482912790 0.240508440 1.080625450 C13 C 0.386606880 0.232443840 0.966290840 C14 C 0.228119260 0.150537470 0.751702780 C15 C 0.185663630 0.192481590 0.668019450 C16 C 0.233378810 0.179762250 0.623365880 C17 C 0.325194470 0.124922950 0.659858660 C18 C 0.368379250 0.082494970 0.744057830 C19 C 0.315172020 0.098003320 0.788461230 C20 C 0.076241100 0.234866660 0.717254340 C21 C 0.092658940 0.244117980 0.646922500 C22 C 0.025455620 0.295198400 0.576197420 C23 C -0.060835670 0.339221460 0.572274440 C24 C -0.077851750 0.330218920 0.642817240 C25 C -0.004800740 0.275658110 0.715878260 C26 C -0.161684390 0.373134020 0.638356280 C27 C -0.235202920 0.427696700 0.566189080 C28 C -0.131287910 0.391717910 0.502273440 C29 C 0.457344900 0.029515010 0.778819570 C30 C 0.511352830 0.013304250 0.735597580 C31 C 0.376675900 0.109769220 0.617542800 C32 C -0.249022830 0.012651440 0.596041380 C33 C -0.326608720 -0.034422420 0.597517710 C34 C -0.147956050 -0.012515670 0.793594200 C35 C 0.598654410 0.283319770 1.141621930 C36 C 0.695655110 0.292006930 1.255473130 C37 C 0.547594890 0.209581090 1.241266150 H1 H 0.088563800 0.055899340 0.962258320 H2 H -0.090554740 0.102543490 0.607475270 H3 H 0.317243890 0.128921810 1.109444860 H4 H 0.405982930 0.261041480 0.927032670 H5 H 0.203047940 0.210511660 0.560398890 H6 H 0.346241300 0.066902480 0.851318450 H7 H 0.036061860 0.303219400 0.522517320 H8 H -0.016241360 0.268181630 0.769101380 H9 H 0.349987630 0.138704210 0.554608140 H10 H 0.490131080 -0.002366300 0.841445960 H11 H -0.175057790 0.366872550 0.690506470 H12 H -0.124602450 0.402105170 0.446900940 H13 H -0.263021780 0.470671710 0.448761820 H14 H 0.500109060 0.047133440 0.621957390 H15 H 0.726400570 0.257181430 1.378222740 H16 H 0.534675550 0.182602980 1.285667890 H17 H 0.620615440 0.312493200 1.104611110 H18 H -0.318472940 -0.076464570 0.705717960 H19 H -0.115137130 -0.024888890 0.867434080 H20 H -0.290286610 0.021650460 0.518344880 N1 N 0.462912930 0.057871670 0.653414290 N2 N -0.211787570 0.432351840 0.500298620 N3 N -0.264937410 -0.043333470 0.703196150 N4 N 0.658883560 0.251666940 1.297793320 O1 O -0.311557260 0.468496630 0.555203030 O2 O 0.589914770 -0.031887090 0.759764800 O3 O -0.433778420 -0.066101440 0.522657100 O4 O 0.800611140 0.328064740 1.317144010 #END data_SH1_00405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.6364 _cell_length_b 8.7723 _cell_length_c 37.8346 _cell_angle_alpha 90.0 _cell_angle_beta 27.8356 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086111830 0.292571070 0.283289320 C2 C 0.133137210 0.343098660 0.205333870 C3 C 0.198512120 0.321360860 0.148790100 C4 C 0.248290250 0.359233430 0.075076160 C5 C 0.235303500 0.420251780 0.054375500 C6 C 0.169627860 0.442442330 0.110976660 C7 C 0.118904500 0.400726330 0.187841270 C8 C 0.131613960 0.239668890 0.265220560 C9 C 0.197579570 0.258017950 0.185459580 C10 C 0.246204540 0.217621660 0.157053280 C11 C 0.231429120 0.157335540 0.206566700 C12 C 0.165149290 0.138545990 0.286907490 C13 C 0.115693160 0.182831420 0.314007220 C14 C 0.040199400 0.419477220 0.342924310 C15 C -0.025606530 0.372448510 0.406549850 C16 C -0.074540650 0.468842230 0.466396450 C17 C -0.060245520 0.615869620 0.465633510 C18 C 0.005871190 0.663978970 0.401792050 C19 C 0.055667150 0.558208070 0.340154500 C20 C 0.039496620 0.168036390 0.319668730 C21 C -0.026036990 0.218484620 0.392308530 C22 C -0.075504630 0.124647150 0.434559530 C23 C -0.062036260 -0.023111740 0.406523300 C24 C 0.003800690 -0.074664660 0.333465010 C25 C 0.054183250 0.028501810 0.291162570 C26 C 0.016315430 -0.217978830 0.306834900 C27 C -0.033179680 -0.322213290 0.348113680 C28 C -0.110214620 -0.122734140 0.446879520 C29 C 0.019189160 0.806612520 0.401624040 C30 C -0.029713460 0.913415300 0.462432090 C31 C -0.107857560 0.717981300 0.524665410 C32 C 0.157580020 0.501635030 0.090326720 C33 C 0.207419750 0.543812960 0.014136500 C34 C 0.283811280 0.460547440 -0.019354970 C35 C 0.151365970 0.080038850 0.334366600 C36 C 0.199926310 0.035349010 0.308440130 C37 C 0.278713260 0.114603050 0.180888510 H1 H 0.297820070 0.344015730 0.031532920 H2 H 0.069626020 0.416471810 0.230814990 H3 H 0.296145330 0.230270070 0.097367010 H4 H 0.065986920 0.169637980 0.373756640 H5 H -0.124370750 0.436255230 0.514862100 H6 H 0.105259000 0.592125710 0.292058930 H7 H -0.125144600 0.159828610 0.489292970 H8 H 0.103576380 -0.008007560 0.236562910 H9 H -0.158378500 0.691651100 0.574446650 H10 H 0.068232050 0.843528190 0.354388970 H11 H 0.065143500 -0.257456490 0.252531750 H12 H -0.160580360 -0.093770900 0.501767710 H13 H -0.131741020 -0.333293310 0.449058620 H14 H -0.128198690 0.929634610 0.565923660 H15 H 0.298367630 0.027211980 0.209449500 H16 H 0.329324240 0.124682390 0.121955710 H17 H 0.102198720 0.065593250 0.394250810 H18 H 0.306027810 0.546913060 -0.091363920 H19 H 0.334086920 0.447877680 -0.065119950 H20 H 0.108876430 0.518600570 0.132010690 N1 N -0.093019220 0.855562450 0.522440590 N2 N -0.096151040 -0.261071010 0.419120580 N3 N 0.270198080 0.517710060 -0.037218340 N4 N 0.263425670 0.058196780 0.228745600 O1 O -0.027913220 -0.450559720 0.330412600 O2 O -0.023727410 1.041475110 0.468452450 O3 O 0.202570630 0.596727010 -0.010559300 O4 O 0.193523460 -0.017249470 0.344812930 #END data_SH1_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 11.9151 _cell_length_b 24.904 _cell_length_c 17.1779 _cell_angle_alpha 90.0 _cell_angle_beta 110.3712 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.453908700 0.072980060 0.756442320 C2 C 0.396188640 0.117934500 0.694387520 C3 C 0.366082200 0.098594070 0.610273880 C4 C 0.313507810 0.132280670 0.544952710 C5 C 0.288616100 0.186549210 0.560334120 C6 C 0.318660930 0.206297120 0.644826220 C7 C 0.373917510 0.169202570 0.711460550 C8 C 0.453547780 0.025909500 0.698782850 C9 C 0.401197660 0.042243170 0.612965010 C10 C 0.392006930 0.006304580 0.550970030 C11 C 0.434339720 -0.047326430 0.571508080 C12 C 0.487133480 -0.064053130 0.657743020 C13 C 0.494758220 -0.024666590 0.720723210 C14 C 0.579311460 0.087248170 0.816624820 C15 C 0.583150180 0.083657890 0.901462840 C16 C 0.686935470 0.094788270 0.965364780 C17 C 0.791226980 0.109934510 0.947784630 C18 C 0.788035030 0.113628790 0.862551370 C19 C 0.676513140 0.101500640 0.797476140 C20 C 0.386565460 0.060839170 0.815973740 C21 C 0.465123940 0.067488650 0.901064260 C22 C 0.423079310 0.058642710 0.964475860 C23 C 0.301376230 0.042841230 0.946135520 C24 C 0.221786560 0.036068370 0.860645740 C25 C 0.270453940 0.045869130 0.796108730 C26 C 0.104067660 0.020759410 0.843566440 C27 C 0.054034280 0.010832060 0.906948640 C28 C 0.254087150 0.033371020 1.007842930 C29 C 0.889549650 0.128330230 0.846208180 C30 C 1.001315140 0.140552390 0.910134020 C31 C 0.898618740 0.121628710 1.010012110 C32 C 0.294181640 0.258929480 0.659035500 C33 C 0.239250040 0.296429240 0.593534360 C34 C 0.235560340 0.222377230 0.496601080 C35 C 0.527844080 -0.116091950 0.676954830 C36 C 0.521020090 -0.155841540 0.615143790 C37 C 0.427284370 -0.085344420 0.511303490 H1 H 0.290018310 0.118740000 0.481196650 H2 H 0.396942810 0.183221900 0.774878560 H3 H 0.353047950 0.017566550 0.486028680 H4 H 0.533869460 -0.036416860 0.785373860 H5 H 0.692162150 0.092389650 1.029625180 H6 H 0.672446630 0.104048060 0.733532030 H7 H 0.480255910 0.063361030 1.028910840 H8 H 0.212416980 0.041010420 0.731985040 H9 H 0.909079340 0.119897360 1.075205230 H10 H 0.888132500 0.131196440 0.782993130 H11 H 0.044083090 0.015606580 0.780155100 H12 H 0.306920670 0.037454780 1.073178070 H13 H 0.105361470 0.011707150 1.034383200 H14 H 1.073612070 0.144269130 1.037640500 H15 H 0.462303720 -0.163095830 0.487910010 H16 H 0.389317670 -0.076381370 0.445555340 H17 H 0.567284690 -0.128951950 0.740936970 H18 H 0.174296900 0.299175480 0.465821340 H19 H 0.210200970 0.211104920 0.431819850 H20 H 0.316178360 0.274031100 0.721680880 N1 N 0.995325810 0.135769500 0.991670670 N2 N 0.139250480 0.018553840 0.988790840 N3 N 0.213183150 0.273208820 0.512883950 N4 N 0.467813050 -0.135512770 0.532413180 O1 O -0.047784600 -0.002754110 0.899338900 O2 O 1.096065960 0.153885230 0.903184870 O3 O 0.213555820 0.343485810 0.598572160 O4 O 0.553792430 -0.202634680 0.624664120 #END data_SH1_00407 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.5795 _cell_length_b 19.6053 _cell_length_c 11.885 _cell_angle_alpha 107.8669 _cell_angle_beta 36.6194 _cell_angle_gamma 110.9023 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791184930 0.283314040 0.817172810 C2 C 0.650778460 0.243568890 1.003853960 C3 C 0.697290430 0.233719430 1.067862640 C4 C 0.589723240 0.199355010 1.232254220 C5 C 0.431561660 0.173323930 1.339990190 C6 C 0.383891650 0.183044320 1.276453580 C7 C 0.501669380 0.219602960 1.102340220 C8 C 0.922826200 0.295104170 0.781423940 C9 C 0.863871660 0.265280440 0.931668300 C10 C 0.962123620 0.269914010 0.927786190 C11 C 1.122918220 0.304323760 0.774752560 C12 C 1.183085360 0.334463910 0.623038150 C13 C 1.074793490 0.328172800 0.633741980 C14 C 0.827402530 0.239995970 0.656523490 C15 C 0.821190500 0.282036370 0.582504000 C16 C 0.849907030 0.253545140 0.437823210 C17 C 0.885996520 0.182182590 0.360525730 C18 C 0.892467300 0.139553300 0.434297720 C19 C 0.861277820 0.172039170 0.586784790 C20 C 0.763689790 0.354588000 0.826932690 C21 C 0.782171290 0.352204050 0.686855920 C22 C 0.762671430 0.410409480 0.671111120 C23 C 0.724014240 0.473393470 0.793644360 C24 C 0.705230030 0.476184770 0.934960170 C25 C 0.727041400 0.413449180 0.945791350 C26 C 0.667761600 0.537445980 1.052944270 C27 C 0.645588060 0.600388720 1.044286470 C28 C 0.702897810 0.533825210 0.783961450 C29 C 0.927538710 0.070496110 0.358411130 C30 C 0.958897900 0.037260380 0.206674520 C31 C 0.916084830 0.150676120 0.214040210 C32 C 0.230418720 0.157619460 1.381849300 C33 C 0.111591760 0.121111250 1.555434150 C34 C 0.317886290 0.138164020 1.507339040 C35 C 1.339009550 0.367682750 0.475492260 C36 C 1.448521440 0.374455620 0.462406970 C37 C 1.227530010 0.310532680 0.763640980 H1 H 0.621678040 0.191275110 1.283404580 H2 H 0.468253510 0.227342760 1.052768000 H3 H 0.920749310 0.247948810 1.038897660 H4 H 1.117574450 0.350333370 0.521855250 H5 H 0.845962110 0.284003480 0.379718080 H6 H 0.865565960 0.141050140 0.643612560 H7 H 0.775901300 0.409982730 0.567075480 H8 H 0.713517890 0.414557700 1.050313780 H9 H 0.913803190 0.178505450 0.150536620 H10 H 0.932662690 0.038316010 0.412281370 H11 H 0.653511480 0.540081670 1.158602950 H12 H 0.714598990 0.536454420 0.683012100 H13 H 0.651285080 0.636354630 0.892979780 H14 H 0.971606440 0.060786180 0.036774200 H15 H 1.453980310 0.347484020 0.611020120 H16 H 1.192846240 0.289625330 0.870374290 H17 H 1.384977520 0.390291530 0.361868110 H18 H 0.087484650 0.088540080 1.728224250 H19 H 0.343019350 0.128591530 1.565167860 H20 H 0.193715270 0.164576170 1.335828180 N1 N 0.949737140 0.083439960 0.144057430 N2 N 0.666555260 0.592336390 0.901049130 N3 N 0.169982180 0.114233740 1.605799900 N4 N 1.378172910 0.343187950 0.618029410 O1 O 0.612542020 0.657115940 1.140375480 O2 O 0.990864630 -0.022867700 0.128952850 O3 O -0.026588780 0.096519040 1.659657310 O4 O 1.587762580 0.402435010 0.339822910 #END data_SH1_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 11.0863 _cell_length_b 15.0413 _cell_length_c 81.3619 _cell_angle_alpha 90.0 _cell_angle_beta 152.3363 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064460220 0.624925500 0.106074610 C2 C 0.260150980 0.701123020 0.131601610 C3 C 0.484172850 0.671587460 0.167839830 C4 C 0.683151740 0.729237420 0.194988570 C5 C 0.668221670 0.818577050 0.187327400 C6 C 0.443361590 0.848775710 0.150919580 C7 C 0.238992620 0.785448630 0.123280700 C8 C 0.200655290 0.548733950 0.131605270 C9 C 0.447750250 0.578273030 0.167842170 C10 C 0.601727930 0.520626920 0.194993310 C11 C 0.517062660 0.431289840 0.187334990 C12 C 0.268604470 0.401088260 0.150928360 C13 C 0.113643900 0.464410330 0.123287120 C14 C -0.204848550 0.646864970 0.080545460 C15 C -0.400300300 0.638402300 0.044308080 C16 C -0.654975910 0.655018080 0.017158690 C17 C -0.726396220 0.680705040 0.024819450 C18 C -0.530741400 0.689352220 0.061226680 C19 C -0.265180110 0.671112850 0.088866040 C20 C 0.001905160 0.602998430 0.080545920 C21 C -0.273697050 0.611544450 0.044308270 C22 C -0.371950250 0.594978560 0.017158190 C23 C -0.200961120 0.569259800 0.024817830 C24 C 0.076640060 0.560520540 0.061224570 C25 C 0.170379150 0.578706270 0.088865130 C26 C 0.240540530 0.535583070 0.068351090 C27 C 0.150860630 0.517220900 0.041201840 C28 C -0.289786120 0.551706600 -0.001612000 C29 C -0.601993850 0.714263680 0.068355070 C30 C -0.865222490 0.732693030 0.041207030 C31 C -0.981134560 0.698307140 -0.001609190 C32 C 0.430838160 0.935442530 0.143791310 C33 C 0.632256940 0.999406840 0.170939050 C34 C 0.863867220 0.879723590 0.213755780 C35 C 0.188456280 0.314424400 0.143802680 C36 C 0.339974930 0.250467380 0.170953120 C37 C 0.664991520 0.370150790 0.213765590 H1 H 0.853528130 0.708701480 0.222433430 H2 H 0.069812450 0.806786450 0.095970090 H3 H 0.788151630 0.541162980 0.222437440 H4 H -0.072225790 0.443074850 0.095976850 H5 H -0.805490720 0.649141160 -0.010285960 H6 H -0.116614990 0.677227700 0.116177150 H7 H -0.578188240 0.600923240 -0.010286190 H8 H 0.376832130 0.572519180 0.116175410 H9 H -1.139326980 0.693511640 -0.029444660 H10 H -0.457893810 0.720886860 0.095358720 H11 H 0.447460190 0.528886220 0.095354130 H12 H -0.493429520 0.556570260 -0.029447280 H13 H -0.191253130 0.514925070 -0.013164770 H14 H -1.229828770 0.735117460 -0.013159540 H15 H 0.690124050 0.242192250 0.225319960 H16 H 0.852463890 0.386906840 0.241600460 H17 H 0.003880800 0.291272400 0.116799900 H18 H 0.988878810 1.007692190 0.225306160 H19 H 1.038261740 0.862970790 0.241591240 H20 H 0.264359310 0.958593680 0.116787890 N1 N -1.042759620 0.722345690 0.006365900 N2 N -0.124505560 0.527644410 0.006361440 N3 N 0.844657290 0.963350180 0.205780580 N4 N 0.580526730 0.286526120 0.205793010 O1 O 0.276466720 0.494867660 0.044305820 O2 O -0.950462370 0.755053650 0.044312250 O3 O 0.642390890 1.077116910 0.167832740 O4 O 0.289464740 0.172766710 0.167850400 #END data_SH1_00409 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.1446 _cell_length_b 23.8598 _cell_length_c 11.9737 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.850018080 0.031836180 0.905407470 C2 C 0.796293160 0.060733390 0.924446890 C3 C 0.771329000 0.073449320 0.818757410 C4 C 0.722907140 0.099378160 0.816463230 C5 C 0.697232600 0.113778900 0.918888370 C6 C 0.722116650 0.101109450 1.025579410 C7 C 0.773136610 0.073754830 1.023449190 C8 C 0.853064790 0.029411630 0.777569060 C9 C 0.806090380 0.054266670 0.728819200 C10 C 0.800617730 0.056492220 0.615402480 C11 C 0.841500810 0.034155500 0.545622530 C12 C 0.888890830 0.009076750 0.594095310 C13 C 0.892738940 0.007768840 0.714024040 C14 C 0.896844530 0.063152430 0.958723510 C15 C 0.924462380 0.027098660 1.036410270 C16 C 0.967660750 0.046734420 1.093459340 C17 C 0.985267680 0.102938300 1.075822660 C18 C 0.957670350 0.139466120 0.997758550 C19 C 0.912381840 0.116768990 0.939755990 C20 C 0.853858960 -0.025954650 0.960911530 C21 C 0.898139710 -0.027464120 1.037753290 C22 C 0.908814320 -0.075244410 1.096466790 C23 C 0.876014420 -0.123510440 1.081424080 C24 C 0.831379380 -0.122301910 1.004229420 C25 C 0.821823190 -0.070952690 0.944376450 C26 C 0.799858560 -0.169278380 0.990295500 C27 C 0.808745210 -0.220743490 1.049117100 C28 C 0.884982040 -0.172956170 1.138670480 C29 C 0.975052830 0.193828260 0.981289710 C30 C 1.020030720 0.217153650 1.038242720 C31 C 1.028743430 0.124986680 1.131266940 C32 C 0.696912560 0.115241880 1.124290260 C33 C 0.646144420 0.142475220 1.128079940 C34 C 0.648227390 0.140058890 0.921495980 C35 C 0.928246440 -0.012438140 0.525758790 C36 C 0.925122990 -0.011513870 0.406263270 C37 C 0.838044930 0.035289860 0.430374670 H1 H 0.703318210 0.109385740 0.738185770 H2 H 0.792290780 0.063977990 1.102215420 H3 H 0.765724700 0.074938050 0.576713180 H4 H 0.927798000 -0.010770550 0.751656860 H5 H 0.989093410 0.020502670 1.152273590 H6 H 0.891304340 0.143400580 0.881222350 H7 H 0.941832810 -0.077459710 1.154689010 H8 H 0.788715060 -0.069279350 0.886441000 H9 H 1.051634350 0.100763460 1.190852040 H10 H 0.954797330 0.221358330 0.923371890 H11 H 0.766539630 -0.168821750 0.933052430 H12 H 0.917318480 -0.177584500 1.197787660 H13 H 0.860334390 -0.253757820 1.165178710 H14 H 1.076310300 0.193815580 1.154019890 H15 H 0.874248920 0.014976710 0.282428770 H16 H 0.804176300 0.053166590 0.387206640 H17 H 0.963675760 -0.031193280 0.560986610 H18 H 0.589099420 0.172368950 1.020206130 H19 H 0.626840890 0.151046050 0.846032600 H20 H 0.715087240 0.105998350 1.204148810 N1 N 1.044427640 0.178011230 1.113039250 N2 N 0.853478230 -0.217715670 1.122888120 N3 N 0.624994950 0.153125110 1.019082730 N4 N 0.877108440 0.013960090 0.366772300 O1 O 0.783740490 -0.264567760 1.043632790 O2 O 1.038869260 0.264197820 1.030502670 O3 O 0.620282170 0.156847430 1.209590010 O4 O 0.957149690 -0.029096080 0.337989830 #END data_SH1_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 27.444 _cell_length_b 9.63 _cell_length_c 58.3796 _cell_angle_alpha 90.0 _cell_angle_beta 38.0179 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458454960 0.819027470 0.596144470 C2 C 0.370768650 0.778985910 0.630029370 C3 C 0.341479660 0.799366390 0.663883000 C4 C 0.264393020 0.769887850 0.697500070 C5 C 0.213150990 0.718959520 0.698940710 C6 C 0.242212680 0.698194220 0.664983150 C7 C 0.323892070 0.730816970 0.630279910 C8 C 0.476105430 0.864440800 0.614264090 C9 C 0.405979270 0.851701990 0.654229660 C10 C 0.408585430 0.886891720 0.675919050 C11 C 0.480843280 0.936190080 0.658874620 C12 C 0.551660590 0.949281340 0.618667570 C13 C 0.545807220 0.910844110 0.597065800 C14 C 0.511598340 0.700155920 0.568161760 C15 C 0.554242730 0.741366750 0.532025320 C16 C 0.605185140 0.650594190 0.502876060 C17 C 0.615959080 0.515189730 0.508352640 C18 C 0.573243610 0.472990350 0.544644220 C19 C 0.520272370 0.572460190 0.574441030 C20 C 0.475330240 0.932531510 0.572125010 C21 C 0.532032420 0.883656690 0.534452400 C22 C 0.555531550 0.968691660 0.508301340 C23 C 0.523766980 1.105723240 0.518425630 C24 C 0.466676350 1.155629380 0.556287520 C25 C 0.443863840 1.062002420 0.582789240 C26 C 0.436271410 1.288520860 0.565800490 C27 C 0.458254030 1.383165850 0.539816390 C28 C 0.545434230 1.196150550 0.493100900 C29 C 0.584114560 0.341613090 0.549647600 C30 C 0.636558700 0.241220650 0.520335330 C31 C 0.666757820 0.419176330 0.479844620 C32 C 0.192091330 0.648808380 0.666689490 C33 C 0.110647050 0.615770440 0.700958190 C34 C 0.134640280 0.687429060 0.732185250 C35 C 0.621336770 0.997146670 0.602442680 C36 C 0.628303340 1.035884840 0.623478720 C37 C 0.486852600 0.973261760 0.679468650 H1 H 0.240944670 0.784293860 0.723328550 H2 H 0.346598900 0.715985000 0.604671530 H3 H 0.356743210 0.878275580 0.705997270 H4 H 0.598019590 0.919919060 0.567041060 H5 H 0.637916040 0.679005050 0.475460580 H6 H 0.487909520 0.542811800 0.601700520 H7 H 0.598038090 0.934472440 0.479817910 H8 H 0.401357440 1.097439770 0.611155860 H9 H 0.700930850 0.441779960 0.451931850 H10 H 0.552614720 0.309173940 0.576545320 H11 H 0.393746740 1.326683130 0.593902540 H12 H 0.587571150 1.167654260 0.464318520 H13 H 0.530790070 1.390028960 0.484667020 H14 H 0.713070250 0.222851180 0.464750270 H15 H 0.559456750 1.046237250 0.677996330 H16 H 0.437091840 0.966792680 0.709553120 H17 H 0.674381610 1.007277240 0.572543350 H18 H 0.030351500 0.616838970 0.757189850 H19 H 0.108040530 0.699756210 0.758803110 H20 H 0.213124400 0.632988490 0.641581490 N1 N 0.675742880 0.292521200 0.485789620 N2 N 0.514591190 1.324494830 0.503397420 N3 N 0.087780370 0.639664610 0.732714600 N4 N 0.555589090 1.019334910 0.662695710 O1 O 0.435493310 1.501974650 0.545000080 O2 O 0.650796930 0.123063610 0.521476790 O3 O 0.061196970 0.571842030 0.705834660 O4 O 0.686269340 1.079135640 0.612278360 #END data_SH1_00411 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.6459 _cell_length_b 19.1403 _cell_length_c 23.2371 _cell_angle_alpha 90.0 _cell_angle_beta 81.3298 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289198310 0.332126810 0.342445840 C2 C 0.197138550 0.329049320 0.376183970 C3 C 0.188304130 0.270257120 0.415633920 C4 C 0.111091660 0.257736790 0.450077790 C5 C 0.039428890 0.302997770 0.446825720 C6 C 0.047840320 0.362274650 0.407225130 C7 C 0.130549640 0.373193840 0.371879550 C8 C 0.331981870 0.268816740 0.366841680 C9 C 0.270874610 0.233377340 0.409916280 C10 C 0.295683930 0.175292100 0.437296630 C11 C 0.382127510 0.149945200 0.423100420 C12 C 0.443984760 0.185342950 0.379791510 C13 C 0.414625520 0.246303140 0.352196440 C14 C 0.292124770 0.329410410 0.276213840 C15 C 0.335472580 0.390472090 0.249367930 C16 C 0.345232120 0.398609700 0.190337920 C17 C 0.312417990 0.346524680 0.155480020 C18 C 0.268723080 0.284927570 0.182195890 C19 C 0.260098310 0.278830920 0.244551790 C20 C 0.335532240 0.401244490 0.350550280 C21 C 0.362049770 0.434459950 0.294886840 C22 C 0.404645470 0.496950190 0.292097790 C23 C 0.422703410 0.529100100 0.344395990 C24 C 0.396213710 0.495976850 0.400575670 C25 C 0.351540400 0.430169300 0.401154900 C26 C 0.414014220 0.527564040 0.450963200 C27 C 0.458388700 0.593035280 0.451254070 C28 C 0.465582970 0.592307680 0.344132130 C29 C 0.237189520 0.234794080 0.148036800 C30 C 0.245152890 0.239954560 0.085930230 C31 C 0.320503980 0.352070510 0.095565180 C32 C -0.021971860 0.405781000 0.404411280 C33 C -0.104771260 0.395749640 0.439234450 C34 C -0.040182840 0.292789480 0.480658160 C35 C 0.527549050 0.160364240 0.366369430 C36 C 0.557943680 0.099789800 0.393365470 C37 C 0.410722980 0.091416010 0.449445820 H1 H 0.102779190 0.213934510 0.480066960 H2 H 0.138023190 0.417142570 0.342095990 H3 H 0.251028400 0.147727580 0.469807590 H4 H 0.459859200 0.273376120 0.319787530 H5 H 0.377535550 0.443991830 0.169111100 H6 H 0.227689120 0.233248660 0.265237040 H7 H 0.425250470 0.522970140 0.250835840 H8 H 0.331303540 0.404698420 0.442655730 H9 H 0.352113600 0.396173850 0.072046940 H10 H 0.204572570 0.188751030 0.167486260 H11 H 0.394579530 0.503351870 0.492999120 H12 H 0.487635740 0.620622270 0.304270930 H13 H 0.513133970 0.667669710 0.393400940 H14 H 0.295222170 0.306761360 0.019993810 H15 H 0.512801700 0.025821530 0.454755030 H16 H 0.369034940 0.061843550 0.482164730 H17 H 0.574093520 0.186321450 0.334200910 H18 H -0.164567570 0.328327240 0.501640990 H19 H -0.052219850 0.249975130 0.511324630 H20 H -0.016399410 0.450045510 0.375087420 N1 N 0.289017340 0.302269340 0.063852650 N2 N 0.481700060 0.621360410 0.394000830 N3 N -0.106487330 0.336197940 0.476695640 N4 N 0.492415220 0.068740220 0.435246320 O1 O 0.477514420 0.625634100 0.492693630 O2 O 0.220028770 0.199285800 0.051561680 O3 O -0.170538690 0.430491230 0.440454820 O4 O 0.629694130 0.073117490 0.385069230 #END data_SH1_00412 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.399 _cell_length_b 14.3863 _cell_length_c 51.2157 _cell_angle_alpha 90.0 _cell_angle_beta 153.3904 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255993440 0.174892250 0.617888390 C2 C 0.267747950 0.160948730 0.591191070 C3 C 0.066125230 0.136783110 0.530256410 C4 C 0.041548350 0.121204240 0.497951430 C5 C 0.215908200 0.128934680 0.524735500 C6 C 0.419306500 0.153233890 0.586042720 C7 C 0.436976650 0.168956210 0.618154320 C8 C 0.026145100 0.156106360 0.565694480 C9 C -0.081819340 0.133824000 0.514642890 C10 C -0.289189370 0.114592590 0.463046800 C11 C -0.398104370 0.116670220 0.459935600 C12 C -0.290465160 0.139039440 0.511138700 C13 C -0.072002950 0.158755110 0.564442660 C14 C 0.402667030 0.110911280 0.670008500 C15 C 0.542945380 0.165296380 0.721094300 C16 C 0.687409280 0.121910450 0.772635980 C17 C 0.698736380 0.022788120 0.775652910 C18 C 0.558049700 -0.032404440 0.724413810 C19 C 0.408707460 0.016650500 0.671173030 C20 C 0.327443020 0.271614680 0.644661550 C21 C 0.496888460 0.263700860 0.705574120 C22 C 0.584454720 0.341901380 0.737941510 C23 C 0.507633140 0.431199060 0.711247140 C24 C 0.337134260 0.439704480 0.649962510 C25 C 0.250252270 0.355206340 0.617778660 C26 C 0.263928220 0.526524380 0.624538560 C27 C 0.348408150 0.611378680 0.655858590 C28 C 0.590427320 0.512622250 0.741923670 C29 C 0.570321760 -0.128363880 0.727807400 C30 C 0.717890290 -0.178404700 0.780396050 C31 C 0.841815320 -0.024744860 0.826658790 C32 C 0.587153020 0.160528130 0.611557350 C33 C 0.572591250 0.145136080 0.580311750 C34 C 0.199952190 0.113916700 0.494129820 C35 C -0.397417820 0.140868270 0.507650770 C36 C -0.614790010 0.121444360 0.454999270 C37 C -0.607933900 0.097789070 0.408868650 H1 H -0.108244320 0.102959680 0.452109500 H2 H 0.587466760 0.187147640 0.663922110 H3 H -0.373866370 0.097660530 0.424075520 H4 H 0.010835010 0.175573200 0.603073690 H5 H 0.794562440 0.161164410 0.811632070 H6 H 0.302531730 -0.023360710 0.632517560 H7 H 0.711878490 0.337841510 0.783768360 H8 H 0.122987050 0.360199760 0.572023430 H9 H 0.952493370 0.010768680 0.866886840 H10 H 0.466332930 -0.170091400 0.689926410 H11 H 0.137099820 0.533626650 0.578958630 H12 H 0.717666130 0.512802540 0.787726640 H13 H 0.576697780 0.654971520 0.738500330 H14 H 0.954280150 -0.152282150 0.865784810 H15 H -0.860147570 0.086321700 0.369610620 H16 H -0.700272230 0.080475720 0.368662490 H17 H -0.318773250 0.157435160 0.545502440 H18 H 0.353486290 0.110541260 0.497692600 H19 H 0.054488510 0.095543050 0.448317060 H20 H 0.739205770 0.178577590 0.657154100 N1 N 0.848973460 -0.118042210 0.828238950 N2 N 0.515104380 0.595692910 0.715696810 N3 N 0.366596570 0.121661720 0.520444040 N4 N -0.706450750 0.100258310 0.407197590 O1 O 0.296815760 0.691333550 0.638140650 O2 O 0.742970360 -0.262337930 0.788520810 O3 O 0.709057410 0.149576520 0.598112580 O4 O -0.724717580 0.120969840 0.446795570 #END data_SH1_00413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.6598 _cell_length_b 8.8017 _cell_length_c 50.3742 _cell_angle_alpha 90.0 _cell_angle_beta 152.5532 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.471961170 1.331698230 0.331573960 C2 C 0.493046510 1.274832260 0.373088450 C3 C 0.576817490 1.292592450 0.432030080 C4 C 0.608388210 1.248831730 0.476183180 C5 C 0.558194680 1.185625360 0.463717460 C6 C 0.473825470 1.167411790 0.404499990 C7 C 0.443495100 1.215290980 0.359550160 C8 C 0.552633240 1.383817300 0.373102690 C9 C 0.613303720 1.359336900 0.432039080 C10 C 0.689953720 1.398047800 0.476202520 C11 C 0.709616990 1.462658900 0.463751500 C12 C 0.648867500 1.487627650 0.404539100 C13 C 0.569024130 1.444889350 0.359578070 C14 C 0.432675560 1.210053710 0.288836990 C15 C 0.355939820 1.261475470 0.230369390 C16 C 0.310596500 1.170154770 0.185292850 C17 C 0.339475320 1.024054750 0.196328290 C18 C 0.416652760 0.971543680 0.255061570 C19 C 0.462105280 1.072046210 0.301025490 C20 C 0.409479060 1.458091770 0.291267610 C21 C 0.341734400 1.413355610 0.231857610 C22 C 0.278836160 1.509691500 0.188618350 C23 C 0.280504530 1.654387450 0.202500860 C24 C 0.348485980 1.700189970 0.262196480 C25 C 0.413230560 1.594583830 0.306143000 C26 C 0.349494390 1.840574820 0.275169260 C27 C 0.285629520 1.947165980 0.232031940 C28 C 0.218502870 1.756329160 0.160488740 C29 C 0.444065270 0.829852190 0.265273810 C30 C 0.399686130 0.728263250 0.220098810 C31 C 0.296107890 0.926994290 0.152368320 C32 C 0.425741440 1.106054480 0.392901010 C33 C 0.454845020 1.057758760 0.437051930 C34 C 0.586965590 1.139414920 0.506698540 C35 C 0.668545300 1.550287810 0.392954380 C36 C 0.747659420 1.593522200 0.437117140 C37 C 0.786196740 1.503933870 0.506743200 H1 H 0.671115540 1.260970240 0.520822280 H2 H 0.380719980 1.202576500 0.315129510 H3 H 0.736619810 1.380822650 0.520838280 H4 H 0.522938060 1.462670080 0.315160020 H5 H 0.252757860 1.206109700 0.140982730 H6 H 0.519796420 1.034796830 0.345105660 H7 H 0.227250930 1.478795110 0.143653770 H8 H 0.464430410 1.626809290 0.350902300 H9 H 0.238069470 0.956831710 0.107362210 H10 H 0.501425170 0.789688680 0.308824980 H11 H 0.399801250 1.875770520 0.319457720 H12 H 0.165559630 1.731620730 0.114948710 H13 H 0.175978360 1.965640470 0.143738970 H14 H 0.292575490 0.719810040 0.131541810 H15 H 0.859252000 1.594378380 0.525542920 H16 H 0.835122130 1.489361440 0.552014530 H17 H 0.623781370 1.569343920 0.349036610 H18 H 0.559963010 1.046773950 0.525477280 H19 H 0.648992030 1.148813030 0.551972740 H20 H 0.362870260 1.092011070 0.348979840 N1 N 0.324744560 0.790169190 0.164006120 N2 N 0.221662020 1.891686480 0.174790530 N3 N 0.538381130 1.080316520 0.493722310 N4 N 0.802998160 1.564500450 0.493780890 O1 O 0.279981580 2.073343890 0.238319460 O2 O 0.417705960 0.601505620 0.223910360 O3 O 0.418276490 1.002445420 0.431995120 O4 O 0.771853060 1.649386090 0.432074980 #END data_SH1_00414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 27.5232 _cell_length_b 51.2472 _cell_length_c 9.2723 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379652700 0.561268470 0.791345890 C2 C 0.384433030 0.539867210 0.906094980 C3 C 0.365223390 0.515504160 0.852261610 C4 C 0.365888440 0.493765990 0.937491350 C5 C 0.385627470 0.495286350 1.079656430 C6 C 0.405028130 0.519740170 1.134567260 C7 C 0.403480850 0.542072660 1.040500510 C8 C 0.355662620 0.546524790 0.666253450 C9 C 0.347609270 0.519580320 0.705395350 C10 C 0.326512860 0.502878600 0.609161870 C11 C 0.312531840 0.512204100 0.470108820 C12 C 0.320523490 0.539297740 0.429958760 C13 C 0.342870420 0.556099150 0.535226300 C14 C 0.350153750 0.584905460 0.842581100 C15 C 0.378959660 0.608399030 0.832139270 C16 C 0.359591300 0.631827950 0.872518130 C17 C 0.310849310 0.632931050 0.924911070 C18 C 0.281638430 0.609365900 0.935709040 C19 C 0.303736170 0.585175340 0.891817050 C20 C 0.428371020 0.573774800 0.750481330 C21 C 0.426855460 0.601583250 0.775748360 C22 C 0.466666710 0.616591320 0.746457320 C23 C 0.509636780 0.604644240 0.690908320 C24 C 0.511429040 0.576667700 0.665202390 C25 C 0.468518790 0.561727350 0.697801870 C26 C 0.553229390 0.565292810 0.611395720 C27 C 0.596282560 0.579838600 0.578322690 C28 C 0.550973450 0.618886500 0.659388760 C29 C 0.234469200 0.610650670 0.986584470 C30 C 0.211861210 0.634539630 1.030772190 C31 C 0.289412840 0.656105770 0.967224790 C32 C 0.424056890 0.521000870 1.272419030 C33 C 0.425906700 0.498988590 1.367588990 C34 C 0.387217280 0.473906290 1.170537090 C35 C 0.306850860 0.548128700 0.295003890 C36 C 0.284567290 0.531702710 0.188836960 C37 C 0.291046740 0.496165180 0.368524110 H1 H 0.351685530 0.475234730 0.899605450 H2 H 0.417788610 0.560473230 1.079620160 H3 H 0.320068100 0.482552210 0.635917090 H4 H 0.349112400 0.576365960 0.507186160 H5 H 0.380466570 0.649754810 0.865725470 H6 H 0.282502260 0.567401070 0.899132240 H7 H 0.466460070 0.637517960 0.764485360 H8 H 0.469186540 0.540837390 0.679297840 H9 H 0.308491330 0.674586060 0.962786010 H10 H 0.212417280 0.593227150 0.995036560 H11 H 0.554945360 0.544487450 0.591877440 H12 H 0.552857060 0.639813220 0.675222210 H13 H 0.621008960 0.617716530 0.584479030 H14 H 0.228076170 0.673629520 1.046864180 H15 H 0.262544270 0.493577800 0.164790510 H16 H 0.283735620 0.475728240 0.389252390 H17 H 0.312636130 0.568256930 0.264041940 H18 H 0.407011070 0.460139550 1.369606260 H19 H 0.373582220 0.454933080 1.138526020 H20 H 0.438589980 0.539104940 1.314330730 N1 N 0.243485200 0.656569110 1.016094850 N2 N 0.590894550 0.607134130 0.607248020 N3 N 0.405993110 0.475899050 1.303775010 N4 N 0.278267040 0.505462770 0.238524130 O1 O 0.635001160 0.571965140 0.530753990 O2 O 0.170808660 0.638017010 1.077093210 O3 O 0.441735990 0.497792820 1.490527190 O4 O 0.271068200 0.537294740 0.067174600 #END data_SH1_00415 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 8.9074 _cell_length_b 24.835 _cell_length_c 32.9575 _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 0.773545520 0.077123890 0.585439330 C2 C 0.894520670 0.086503460 0.617790900 C3 C 0.846331960 0.127437910 0.646089010 C4 C 0.937641670 0.142107620 0.677499790 C5 C 1.080542510 0.116795080 0.682149930 C6 C 1.129794000 0.075561960 0.653787680 C7 C 1.029428910 0.061552880 0.621219040 C8 C 0.651145650 0.117072380 0.598285430 C9 C 0.697301330 0.146153800 0.634146840 C10 C 0.604473090 0.183946170 0.650802820 C11 C 0.462009790 0.194463100 0.632588400 C12 C 0.414801060 0.165351010 0.596491670 C13 C 0.516710540 0.125951480 0.580125520 C14 C 0.830101980 0.086247250 0.542026950 C15 C 0.809538990 0.038126190 0.518025370 C16 C 0.852575920 0.037456950 0.478246770 C17 C 0.917774370 0.084484780 0.460618040 C18 C 0.938808060 0.133064880 0.484588240 C19 C 0.891615540 0.131689500 0.526351710 C20 C 0.718440160 0.018663320 0.583659580 C21 C 0.741169610 -0.003258550 0.543518820 C22 C 0.699736290 -0.055063090 0.535238760 C23 C 0.634057430 -0.087281470 0.566424420 C24 C 0.610833360 -0.065490220 0.606895930 C25 C 0.656388760 -0.010693060 0.614058560 C26 C 0.547147260 -0.097040070 0.636880640 C27 C 0.501122600 -0.151646060 0.630327570 C28 C 0.590073400 -0.139943060 0.559738600 C29 C 1.002052410 0.178392680 0.467218620 C30 C 1.049708340 0.180523610 0.425717050 C31 C 0.963320120 0.086065250 0.420520480 C32 C 1.268413740 0.051304940 0.658564560 C33 C 1.369811580 0.064713950 0.690778630 C34 C 1.177459760 0.130073100 0.713367180 C35 C 0.276590100 0.175842750 0.579093240 C36 C 0.173681060 0.214896720 0.594942860 C37 C 0.363623530 0.232260260 0.648159190 H1 H 0.904073350 0.172742070 0.699165560 H2 H 1.064272180 0.030883790 0.599776960 H3 H 0.636497410 0.206338330 0.677728130 H4 H 0.483406430 0.103850300 0.553215550 H5 H 0.838353550 0.001825090 0.459568210 H6 H 0.906439900 0.167545330 0.544694640 H7 H 0.715607120 -0.072478720 0.505339360 H8 H 0.639915030 0.006238590 0.644057540 H9 H 0.951868980 0.051735700 0.400461120 H10 H 1.018192510 0.214758730 0.484792010 H11 H 0.529373190 -0.081211580 0.667104360 H12 H 0.603195940 -0.159415640 0.530527660 H13 H 0.496720720 -0.207865530 0.584477040 H14 H 1.057367440 0.131660350 0.375334920 H15 H 0.158940250 0.269087110 0.642007100 H16 H 0.389602750 0.255793170 0.674943330 H17 H 0.240375340 0.154401290 0.552223950 H18 H 1.381518370 0.115582020 0.739963760 H19 H 1.149922120 0.160325570 0.735863340 H20 H 1.306145070 0.020570170 0.637625760 N1 N 1.024316920 0.130862950 0.404730820 N2 N 0.528591450 -0.169326230 0.589642380 N3 N 1.311246710 0.105605530 0.717006410 N4 N 0.230289890 0.241323700 0.630400430 O1 O 0.444121540 -0.183111930 0.654305760 O2 O 1.106546300 0.217986220 0.407236790 O3 O 1.494011560 0.046135040 0.697971730 O4 O 0.049674240 0.227481750 0.582250390 #END data_SH1_00416 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.4627 _cell_length_b 9.8928 _cell_length_c 27.9881 _cell_angle_alpha 90.0 _cell_angle_beta 115.4982 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.847697610 0.688505850 0.847034880 C2 C 0.832503090 0.787380180 0.802199550 C3 C 0.769650500 0.724670570 0.751382880 C4 C 0.746485800 0.795329680 0.705878660 C5 C 0.784699850 0.931111830 0.708879210 C6 C 0.848000350 0.994892370 0.759884740 C7 C 0.870184480 0.916128940 0.806642310 C8 C 0.786815770 0.562650890 0.816394100 C9 C 0.741668230 0.587064530 0.760074530 C10 C 0.683927210 0.487705660 0.725310110 C11 C 0.668552260 0.360014210 0.744955490 C12 C 0.713754970 0.334712470 0.801587710 C13 C 0.773937330 0.442691600 0.836547910 C14 C 0.968788020 0.661657610 0.884308650 C15 C 0.990593380 0.696521560 0.938052210 C16 C 1.093888650 0.680373180 0.977832610 C17 C 1.179844320 0.628962470 0.965967140 C18 C 1.158505950 0.593648910 0.911969050 C19 C 1.048299430 0.612557240 0.871498000 C20 C 0.802678480 0.742372040 0.885235490 C21 C 0.888879750 0.745950560 0.938619580 C22 C 0.866502940 0.790880320 0.979102110 C23 C 0.757712330 0.834143180 0.968323380 C24 C 0.670534830 0.830823720 0.914693580 C25 C 0.698360880 0.782610230 0.873452710 C26 C 0.565456770 0.872969110 0.904685570 C27 C 0.536207250 0.921269710 0.945203430 C28 C 0.730460080 0.880569340 1.007760780 C29 C 1.242336570 0.543929170 0.900907310 C30 C 1.352506840 0.524434080 0.940647620 C31 C 1.285868170 0.610553970 1.004662650 C32 C 0.884628260 1.126442570 0.762346770 C33 C 0.863371470 1.206401070 0.716255920 C34 C 0.763667990 1.007297410 0.664114270 C35 C 0.698380390 0.210688570 0.820196450 C36 C 0.638741520 0.102030130 0.786020970 C37 C 0.610838450 0.255884570 0.711581680 H1 H 0.699435040 0.750538540 0.667222110 H2 H 0.917268530 0.962038310 0.845025540 H3 H 0.649182630 0.503490340 0.682827330 H4 H 0.808245440 0.425654770 0.878907370 H5 H 1.112404540 0.705811810 1.018524130 H6 H 1.030856310 0.586777240 0.830998290 H7 H 0.929788400 0.794561980 1.019543380 H8 H 0.634395480 0.779409200 0.833215590 H9 H 1.309088960 0.634183190 1.045909610 H10 H 1.227324770 0.517330490 0.860852360 H11 H 0.499977010 0.870908290 0.864912540 H12 H 0.790206860 0.886472970 1.048802170 H13 H 0.608209490 0.954529880 1.025612470 H14 H 1.442550850 0.548849460 1.020960230 H15 H 0.555260430 0.061080140 0.706424950 H16 H 0.574388660 0.265878710 0.668873720 H17 H 0.731682380 0.190813630 0.862270570 H18 H 0.784852410 1.189874410 0.635116320 H19 H 0.717168210 0.967879810 0.624527780 H20 H 0.931800680 1.174861320 0.800106980 N1 N 1.365125210 0.561999050 0.992367610 N2 N 0.627434270 0.920656730 0.996482300 N3 N 0.800642300 1.134815850 0.668111490 N4 N 0.597635940 0.136791110 0.731159130 O1 O 0.446886270 0.960807670 0.941086590 O2 O 1.432576390 0.481626300 0.935585030 O3 O 0.891313140 1.322624730 0.713606960 O4 O 0.620068150 -0.010910600 0.797847790 #END data_SH1_00417 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.6937 _cell_length_b 8.712 _cell_length_c 24.4733 _cell_angle_alpha 90.0 _cell_angle_beta 79.3526 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127246670 0.958085490 0.370612130 C2 C 0.126030420 1.013807210 0.311529270 C3 C 0.089376690 0.992086780 0.299132570 C4 C 0.082151290 1.034212090 0.248435590 C5 C 0.110976910 1.099615230 0.207923670 C6 C 0.147935150 1.121828270 0.220106250 C7 C 0.154114710 1.075564220 0.274125730 C8 C 0.087376250 0.902229030 0.390625250 C9 C 0.065706740 0.923773300 0.347566850 C10 C 0.029235870 0.881498630 0.356714250 C11 C 0.012739600 0.816117670 0.408945590 C12 C 0.034377680 0.794087180 0.452477650 C13 C 0.072682960 0.840501370 0.440758320 C14 C 0.156435740 0.833160660 0.372511700 C15 C 0.182256700 0.881758810 0.407053210 C16 C 0.210649700 0.787273470 0.414476080 C17 C 0.214611510 0.640661330 0.387957530 C18 C 0.188727440 0.590971670 0.353136030 C19 C 0.159299000 0.694770490 0.346646070 C20 C 0.139148620 1.083178290 0.407773720 C21 C 0.171672060 1.034855710 0.428643780 C22 C 0.186988510 1.129534770 0.462742480 C23 C 0.170689810 1.276077030 0.477554960 C24 C 0.137954430 1.325486730 0.456710250 C25 C 0.122883480 1.221488780 0.420930380 C26 C 0.122391000 1.467651840 0.471305910 C27 C 0.136996120 1.572697060 0.506853590 C28 C 0.185035020 1.376498630 0.511901410 C29 C 0.192812790 0.448747240 0.327646710 C30 C 0.221919790 0.343907870 0.333609940 C31 C 0.242815890 0.540427740 0.394030570 C32 C 0.175654380 1.185256090 0.180573170 C33 C 0.170031870 1.231979720 0.126598320 C34 C 0.105218520 1.144281890 0.155962030 C35 C 0.018130490 0.730675550 0.502914480 C36 C -0.019940790 0.683793130 0.515338700 C37 C -0.024037340 0.771286260 0.420457270 H1 H 0.054856620 1.019102280 0.238095640 H2 H 0.181504440 1.091273800 0.283947320 H3 H 0.012358820 0.896474580 0.325056690 H4 H 0.089249640 0.824934900 0.472728190 H5 H 0.230414600 0.821072070 0.440209580 H6 H 0.139734240 0.659666310 0.320825720 H7 H 0.211412020 1.095946340 0.478972460 H8 H 0.098473900 1.256388770 0.404994740 H9 H 0.263322570 0.568013020 0.419191530 H10 H 0.173697730 0.410657600 0.301649040 H11 H 0.098026120 1.505535300 0.456018540 H12 H 0.209345960 1.349123530 0.529301750 H13 H 0.179829850 1.586507130 0.550323090 H14 H 0.266620350 0.330505430 0.373271300 H15 H -0.065790520 0.677570400 0.478034670 H16 H -0.042187170 0.783474740 0.390461950 H17 H 0.033988850 0.713784460 0.535592220 H18 H 0.128382150 1.237886020 0.080698400 H19 H 0.078569030 1.131943000 0.143359640 H20 H 0.203256930 1.202287920 0.189218280 N1 N 0.245875620 0.403188230 0.368595630 N2 N 0.169134960 1.513673160 0.525145460 N3 N 0.132848030 1.205493690 0.118655370 N4 N -0.038832190 0.710103920 0.469964650 O1 O 0.125687290 1.700185460 0.522451550 O2 O 0.228233630 0.216410960 0.313257340 O3 O 0.192242380 1.288853970 0.088637610 O4 O -0.037151680 0.626917320 0.558044240 #END data_SH1_00418 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.1489 _cell_length_b 37.5966 _cell_length_c 16.1911 _cell_angle_alpha 90.0 _cell_angle_beta 75.4506 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.309774690 0.874967090 0.370848420 C2 C 0.407557730 0.890148060 0.432385760 C3 C 0.314152380 0.884255450 0.519730010 C4 C 0.378697510 0.895741820 0.585174400 C5 C 0.538550010 0.913552490 0.566717490 C6 C 0.633282680 0.919576160 0.478964510 C7 C 0.559766250 0.906955730 0.412338120 C8 C 0.150570550 0.859779000 0.432378690 C9 C 0.156795980 0.865657390 0.519725940 C10 C 0.026921990 0.854163660 0.585164090 C11 C -0.114510470 0.836359570 0.566695400 C12 C -0.121650110 0.830349450 0.478939000 C13 C 0.018371820 0.842977330 0.412320130 C14 C 0.270445340 0.902820880 0.309319950 C15 C 0.341280320 0.892036860 0.221972260 C16 C 0.320976640 0.913115660 0.156536940 C17 C 0.229562560 0.945762100 0.175009260 C18 C 0.157903910 0.956786940 0.262766370 C19 C 0.182850860 0.933636290 0.329382250 C20 C 0.410571330 0.847120790 0.309308950 C21 C 0.427089840 0.857930370 0.221965340 C22 C 0.512816280 0.836868800 0.156519160 C23 C 0.585739990 0.804214350 0.174974560 C24 C 0.569624840 0.793161670 0.262725700 C25 C 0.478069180 0.816294150 0.329354530 C26 C 0.640750640 0.761486980 0.279896320 C27 C 0.732311460 0.738123210 0.214451620 C28 C 0.673842750 0.781879490 0.111264180 C29 C 0.069582010 0.988454370 0.279955290 C30 C 0.043470180 1.011838910 0.214523650 C31 C 0.205146340 0.968113940 0.111311460 C32 C 0.787973890 0.936856890 0.461791820 C33 C 0.863149520 0.949605780 0.527234460 C34 C 0.609842600 0.925739250 0.630425900 C35 C -0.259205210 0.813075750 0.461754470 C36 C -0.399710910 0.800322170 0.527190290 C37 C -0.249408800 0.824170060 0.630396430 H1 H 0.311046560 0.891644620 0.651324390 H2 H 0.628617770 0.911210540 0.346511830 H3 H 0.028544050 0.858249360 0.651316570 H4 H 0.015236910 0.838733120 0.346490200 H5 H 0.372943660 0.905619850 0.090383690 H6 H 0.130322510 0.941425920 0.395213690 H7 H 0.527012860 0.844385230 0.090369850 H8 H 0.464754850 0.808481670 0.395180580 H9 H 0.254090540 0.961999800 0.044216500 H10 H 0.015732250 0.996904310 0.345045760 H11 H 0.629493000 0.753014400 0.344981610 H12 H 0.692001500 0.788014850 0.044172340 H13 H 0.805495360 0.735120900 0.083407620 H14 H 0.101340940 1.014881680 0.083481090 H15 H -0.479090280 0.798666810 0.658233320 H16 H -0.254645490 0.827505500 0.697490350 H17 H -0.265768620 0.808468420 0.396665520 H18 H 0.811699460 0.951250100 0.658279870 H19 H 0.548102950 0.922395580 0.697517770 H20 H 0.859510250 0.941473800 0.396706140 N1 N 0.118603310 0.998670840 0.130540990 N2 N 0.741153870 0.751316000 0.130476420 N3 N 0.760431740 0.942412960 0.611211480 N4 N -0.380818470 0.807501890 0.611170880 O1 O 0.800053280 0.709723680 0.221927190 O2 O -0.031727700 1.040238400 0.222014570 O3 O 0.997909080 0.965098330 0.519755210 O4 O -0.527003300 0.784836730 0.519703490 #END data_SH1_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 8.6677 _cell_length_b 23.1926 _cell_length_c 17.0367 _cell_angle_alpha 90.0 _cell_angle_beta 84.6192 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.708767730 0.042014260 0.698012140 C2 C 0.573083230 0.026859900 0.758847900 C3 C 0.605290760 0.045802570 0.836438890 C4 C 0.499179550 0.036553210 0.899650620 C5 C 0.356723450 0.008128500 0.888542030 C6 C 0.323503820 -0.011055180 0.810620860 C7 C 0.439089290 -0.000272230 0.745971480 C8 C 0.821882920 0.071629290 0.749149270 C9 C 0.757634390 0.073219790 0.830499490 C10 C 0.839750020 0.097847650 0.886371200 C11 C 0.988985150 0.121926320 0.863884850 C12 C 1.054391380 0.120481930 0.782120350 C13 C 0.963237150 0.094042900 0.725536600 C14 C 0.778593400 -0.010637870 0.653261360 C15 C 0.771830910 -0.003303330 0.569436580 C16 C 0.828096070 -0.045363940 0.518398720 C17 C 0.893422120 -0.096441290 0.548371820 C18 C 0.900628620 -0.104120720 0.632666340 C19 C 0.839771020 -0.058542130 0.683942710 C20 C 0.661468170 0.080205780 0.630789490 C21 C 0.700105880 0.052322460 0.555676290 C22 C 0.667744980 0.078990310 0.487634730 C23 C 0.595704860 0.134415270 0.491258470 C24 C 0.556485730 0.162742840 0.566644470 C25 C 0.593011970 0.132835840 0.636597460 C26 C 0.486717480 0.216419370 0.569494140 C27 C 0.449474290 0.246842810 0.500525200 C28 C 0.560311090 0.163364160 0.424282470 C29 C 0.964141850 -0.153752200 0.661077000 C30 C 1.025260450 -0.199573030 0.610972350 C31 C 0.952085790 -0.140374800 0.499428590 C32 C 0.185187350 -0.038548380 0.800511890 C33 C 0.068784050 -0.049659960 0.864125380 C34 C 0.245235680 -0.002357860 0.950398110 C35 C 1.199017660 0.143929890 0.760971470 C36 C 1.291428520 0.170415150 0.816438760 C37 C 1.077122790 0.147375890 0.917953990 H1 H 0.520580820 0.050360450 0.958530680 H2 H 0.416310820 -0.014273430 0.687436010 H3 H 0.794085770 0.099592310 0.947864870 H4 H 1.010150710 0.092569650 0.664285900 H5 H 0.824378050 -0.040904180 0.455184280 H6 H 0.844149770 -0.063518590 0.746982690 H7 H 0.695597410 0.058966020 0.430477810 H8 H 0.564618660 0.153304680 0.693341030 H9 H 0.951461890 -0.138279300 0.435914620 H10 H 0.970073280 -0.159893070 0.723709320 H11 H 0.457047160 0.237878190 0.625297340 H12 H 0.585415780 0.145481940 0.365710920 H13 H 0.466980040 0.236356960 0.380079590 H14 H 1.055576380 -0.219919560 0.492966650 H15 H 1.280927850 0.188241610 0.935142450 H16 H 1.037469890 0.150336560 0.980065100 H17 H 1.248756930 0.143079130 0.700278960 H18 H 0.031243050 -0.036697500 0.983884270 H19 H 0.260286390 0.010449170 1.010375620 H20 H 0.159315660 -0.052996570 0.742765930 N1 N 1.012886150 -0.187955400 0.529248060 N2 N 0.492505410 0.215468060 0.429437880 N3 N 0.112251970 -0.029195690 0.938237590 N4 N 1.217160110 0.169691590 0.895141260 O1 O 0.388355820 0.294039590 0.495874250 O2 O 1.083621390 -0.245012360 0.629240760 O3 O -0.056696420 -0.073378350 0.862265210 O4 O 1.419654010 0.192365030 0.804684510 #END data_SH1_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 25.2156 _cell_length_b 25.2014 _cell_length_c 8.5681 _cell_angle_alpha 90.0 _cell_angle_beta 137.2719 _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 0.218841000 0.979093550 0.631855430 C2 C 0.281870260 0.976946240 0.895243170 C3 C 0.345223910 0.942713700 0.984316640 C4 C 0.407817470 0.935129900 1.216055620 C5 C 0.410179730 0.961176070 1.369088950 C6 C 0.346630860 0.995689670 1.280686910 C7 C 0.282031970 1.002365310 1.035180930 C8 C 0.252967770 0.942432800 0.580052840 C9 C 0.327528630 0.921582720 0.791316660 C10 C 0.368259050 0.887892320 0.784591860 C11 C 0.336741070 0.873484840 0.568074210 C12 C 0.261731150 0.894313440 0.354736100 C13 C 0.221140370 0.929656500 0.371163230 C14 C 0.138002150 0.961547280 0.514709550 C15 C 0.081565620 1.003429630 0.369045040 C16 C 0.005498950 0.996112390 0.247983460 C17 C -0.017758780 0.946953270 0.266330650 C18 C 0.038719320 0.904619230 0.412587350 C19 C 0.118122480 0.914317810 0.536545910 C20 C 0.202532170 1.035457990 0.537461520 C21 C 0.121080050 1.048688540 0.382983100 C22 C 0.093835070 1.097293320 0.279145480 C23 C 0.146237860 1.134798620 0.324215210 C24 C 0.228292430 1.121761050 0.479488970 C25 C 0.254065850 1.070028840 0.584484630 C26 C 0.278550680 1.158377280 0.521974300 C27 C 0.253982780 1.210046130 0.419123270 C28 C 0.121846060 1.184554340 0.223921390 C29 C 0.015580660 0.857161400 0.429117140 C30 C -0.063155860 0.846782230 0.307113430 C31 C -0.093937120 0.937389260 0.147693960 C32 C 0.349495760 1.020720460 1.430393220 C33 C 0.413278840 1.014559960 1.675178780 C34 C 0.472060500 0.954925510 1.605066930 C35 C 0.231737340 0.880110480 0.145960400 C36 C 0.271272560 0.844995280 0.126184330 C37 C 0.375437460 0.839550740 0.551138270 H1 H 0.456145300 0.909618530 1.287305100 H2 H 0.234115100 1.027960100 0.966151640 H3 H 0.424380540 0.871686740 0.940797910 H4 H 0.165120670 0.945577850 0.213856350 H5 H -0.038019920 1.026943230 0.137397990 H6 H 0.161050180 0.883202490 0.646474790 H7 H 0.032924260 1.108202740 0.162426330 H8 H 0.315059900 1.059608840 0.700745490 H9 H -0.139803580 0.966679960 0.034907740 H10 H 0.057152530 0.825396830 0.537472490 H11 H 0.339729910 1.149072690 0.637257430 H12 H 0.061794810 1.197597450 0.106163560 H13 H 0.154057670 1.255410350 0.195261570 H14 H -0.170104390 0.884101280 0.080679500 H15 H 0.373150380 0.801791900 0.334346860 H16 H 0.431580550 0.822186560 0.701137290 H17 H 0.175959750 0.895388600 -0.013827110 H18 H 0.518299760 0.975107800 1.917598030 H19 H 0.521849790 0.929974570 1.685760930 H20 H 0.302506210 1.046491040 1.366385730 N1 N -0.114177460 0.890762220 0.168189850 N2 N 0.172428410 1.219052160 0.269462400 N3 N 0.472739050 0.979913840 1.744978330 N4 N 0.344409110 0.826680300 0.345140220 O1 O 0.292795920 1.245377960 0.443616360 O2 O -0.090151650 0.806733280 0.308366540 O3 O 0.422101720 1.034509850 1.823031110 O4 O 0.250630070 0.829759540 -0.047387770 #END data_SH1_00421 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1444 _cell_length_b 17.4934 _cell_length_c 13.8964 _cell_angle_alpha 90.0 _cell_angle_beta 91.9458 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252608810 0.914439200 0.006289870 C2 C 0.200739370 0.976788940 0.061386690 C3 C 0.108508180 0.949992620 0.087687690 C4 C 0.050181690 0.996719600 0.137460300 C5 C 0.080895220 1.071965910 0.163210160 C6 C 0.173630660 1.099326870 0.136987820 C7 C 0.232388190 1.047873410 0.084578280 C8 C 0.180149190 0.849185650 0.003937720 C9 C 0.095902390 0.871855180 0.052515540 C10 C 0.022003340 0.822038030 0.058833520 C11 C 0.028589000 0.747667480 0.017247120 C12 C 0.113159200 0.724452960 -0.031756730 C13 C 0.189013720 0.779051470 -0.036451400 C14 C 0.281598220 0.939852040 -0.094135410 C15 C 0.382709640 0.932663790 -0.102837240 C16 C 0.423721650 0.952351190 -0.186905680 C17 C 0.366160750 0.979975270 -0.265838940 C18 C 0.264346560 0.987356890 -0.257607710 C19 C 0.224613170 0.965866010 -0.167515090 C20 C 0.347956390 0.891944810 0.053988820 C21 C 0.423343690 0.903331160 -0.012134450 C22 C 0.514564690 0.886778690 0.015867040 C23 C 0.534813590 0.858255370 0.110611380 C24 C 0.459303320 0.846648870 0.177553800 C25 C 0.364415700 0.864945840 0.144539500 C26 C 0.479687520 0.819006230 0.269152660 C27 C 0.573656720 0.800486900 0.303295350 C28 C 0.625804350 0.840578960 0.142759210 C29 C 0.209246510 1.014165690 -0.334491970 C30 C 0.247507330 1.035834340 -0.424693170 C31 C 0.403893680 1.000703710 -0.352566150 C32 C 0.202681210 1.172305410 0.162270640 C33 C 0.145203560 1.224320780 0.214408230 C34 C 0.024789810 1.121662620 0.213544760 C35 C 0.118812310 0.652289930 -0.071777210 C36 C 0.044065960 0.597187890 -0.067831640 C37 C -0.044027540 0.694966640 0.021503190 H1 H -0.019422160 0.977960200 0.158069150 H2 H 0.301776750 1.067296100 0.064418040 H3 H -0.042048260 0.837669810 0.094933960 H4 H 0.252630180 0.762742870 -0.072717790 H5 H 0.499500610 0.947487450 -0.195278150 H6 H 0.148812330 0.970995240 -0.160054720 H7 H 0.572457300 0.894825850 -0.032428720 H8 H 0.307198290 0.856644380 0.193474170 H9 H 0.478975360 0.997045270 -0.365023620 H10 H 0.133402570 1.019871110 -0.329117660 H11 H 0.424009240 0.810162510 0.319536340 H12 H 0.686297200 0.847465750 0.097739680 H13 H 0.709664980 0.801054080 0.255223790 H14 H 0.376295600 1.041568840 -0.488884070 H15 H -0.089443640 0.587161970 -0.014799830 H16 H -0.109545940 0.707411700 0.056571230 H17 H 0.181436280 0.634442500 -0.108407160 H18 H 0.013930810 1.228161620 0.273685940 H19 H -0.045253740 1.106048700 0.235984550 H20 H 0.271565460 1.193229180 0.143108670 N1 N 0.348055440 1.026510470 -0.425621190 N2 N 0.642802240 0.813843960 0.232277620 N3 N 0.055494060 1.192143360 0.236811000 N4 N -0.035901250 0.625396660 -0.018245310 O1 O 0.599937380 0.775894060 0.382036840 O2 O 0.206108440 1.060079480 -0.497016020 O3 O 0.163254570 1.289569630 0.240477930 O4 O 0.041129260 0.532301660 -0.100326510 #END data_SH1_00422 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.6443 _cell_length_b 11.376 _cell_length_c 23.761 _cell_angle_alpha 90.0 _cell_angle_beta 128.6944 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276188110 0.720216000 0.010959210 C2 C 0.209618790 0.756181010 0.028854780 C3 C 0.261073810 0.748060560 0.105591000 C4 C 0.215064930 0.776250210 0.133341890 C5 C 0.116111740 0.813653860 0.086144280 C6 C 0.063859710 0.822043010 0.008853210 C7 C 0.115613660 0.791364670 -0.017670580 C8 C 0.371140850 0.690691670 0.085666450 C9 C 0.359981020 0.707966850 0.140379360 C10 C 0.436178270 0.686622530 0.211112590 C11 C 0.526610230 0.647271710 0.230523930 C12 C 0.538377850 0.629689200 0.175750150 C13 C 0.455891700 0.653397310 0.102012370 C14 C 0.236114860 0.617496220 -0.042404460 C15 C 0.225952950 0.651527610 -0.105408240 C16 C 0.191260170 0.572828600 -0.159998140 C17 C 0.165216730 0.457107730 -0.154368260 C18 C 0.175254710 0.422230190 -0.091115520 C19 C 0.212136200 0.508404410 -0.035114930 C20 C 0.287858780 0.816518290 -0.028287170 C21 C 0.257634150 0.773397160 -0.096765050 C22 C 0.262081930 0.845277880 -0.140678550 C23 C 0.296677620 0.962913150 -0.118509450 C24 C 0.327223960 1.006921670 -0.049662580 C25 C 0.321136590 0.927687750 -0.005380080 C26 C 0.360603010 1.121002420 -0.028712410 C27 C 0.367172470 1.201132000 -0.072047400 C28 C 0.302692660 1.039454700 -0.160799840 C29 C 0.149829400 0.309934590 -0.086201370 C30 C 0.112997790 0.222994030 -0.141372360 C31 C 0.129758950 0.373928340 -0.207967350 C32 C -0.031964530 0.858352190 -0.036381410 C33 C -0.084667140 0.889236020 -0.010985880 C34 C 0.065995830 0.843239290 0.111285390 C35 C 0.626272830 0.591564780 0.195130990 C36 C 0.709158970 0.567518300 0.268215330 C37 C 0.606109040 0.624334500 0.301252360 H1 H 0.252091620 0.770886410 0.190774600 H2 H 0.077811940 0.797100030 -0.075158790 H3 H 0.429671840 0.698919630 0.253233720 H4 H 0.463319800 0.640769790 0.060432050 H5 H 0.182936530 0.596207770 -0.207886030 H6 H 0.220105880 0.483967630 0.012453780 H7 H 0.239813850 0.815015090 -0.192370110 H8 H 0.343614730 0.958979060 0.046146820 H9 H 0.119941440 0.392312600 -0.256911670 H10 H 0.157026830 0.283083980 -0.039353190 H11 H 0.383513050 1.154627420 0.022420650 H12 H 0.281483330 1.014086580 -0.212852900 H13 H 0.339661660 1.205138250 -0.169919710 H14 H 0.079913390 0.205345620 -0.240761120 H15 H 0.748159400 0.570805350 0.369907080 H16 H 0.603826010 0.635041960 0.345491370 H17 H 0.635797380 0.578200220 0.154785460 H18 H -0.063219250 0.899642790 0.084533200 H19 H 0.099229910 0.839552110 0.168016300 H20 H -0.071517520 0.864902020 -0.093988360 N1 N 0.105834310 0.265709220 -0.201236710 N2 N 0.335510200 1.149671420 -0.138595230 N3 N -0.027076790 0.878141070 0.065647910 N4 N 0.690311850 0.587410720 0.317964210 O1 O 0.395267370 1.303012700 -0.059224960 O2 O 0.088347670 0.121901760 -0.142935700 O3 O -0.168761320 0.922215080 -0.045587090 O4 O 0.789790300 0.533740780 0.291551720 #END data_SH1_00423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.9557 _cell_length_b 12.2951 _cell_length_c 25.4026 _cell_angle_alpha 90.0 _cell_angle_beta 117.1732 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281092810 0.782696670 0.823797560 C2 C 0.222366440 0.751127860 0.857663550 C3 C 0.175442210 0.845966530 0.867936410 C4 C 0.119181590 0.836114710 0.897536710 C5 C 0.107126480 0.731801330 0.918184490 C6 C 0.154127690 0.635984730 0.908005770 C7 C 0.212621890 0.650711950 0.876593700 C8 C 0.262693250 0.905680440 0.815832360 C9 C 0.200129940 0.940603110 0.842318400 C10 C 0.174370090 1.047678500 0.840264110 C11 C 0.209577160 1.124564790 0.811852190 C12 C 0.272573080 1.090010540 0.785098650 C13 C 0.297580890 0.976306050 0.788467450 C14 C 0.392818450 0.752523350 0.856572320 C15 C 0.419175340 0.681568870 0.820473190 C16 C 0.515536510 0.644696080 0.841301400 C17 C 0.589762730 0.676670780 0.898791410 C18 C 0.563786890 0.748070730 0.935372420 C19 C 0.461235020 0.784653600 0.911390770 C20 C 0.246477340 0.721430860 0.765121440 C21 C 0.329564830 0.662526480 0.764475450 C22 C 0.315206430 0.602120630 0.716114800 C23 C 0.217849380 0.597611300 0.666388720 C24 C 0.133869540 0.656685190 0.666721500 C25 C 0.152938650 0.719140260 0.718731920 C26 C 0.039882560 0.651755180 0.618332880 C27 C 0.019458660 0.590043200 0.566191740 C28 C 0.199043650 0.537763820 0.616302100 C29 C 0.636249040 0.778551540 0.990985170 C30 C 0.738668190 0.742971310 1.015599830 C31 C 0.688395420 0.641821060 0.922076560 C32 C 0.141984440 0.535340680 0.928194890 C33 C 0.084068130 0.519090050 0.959535110 C34 C 0.051040190 0.717119150 0.948385100 C35 C 0.306260500 1.165135900 0.757686960 C36 C 0.282164710 1.278606780 0.753896220 C37 C 0.185830870 1.233892720 0.808473890 H1 H 0.083159690 0.906082220 0.905820430 H2 H 0.248221470 0.580168120 0.868594550 H3 H 0.127471580 1.075987830 0.859818630 H4 H 0.344491510 0.949048430 0.768762740 H5 H 0.537259160 0.591328410 0.815063810 H6 H 0.440479760 0.837937380 0.938042540 H7 H 0.376371420 0.557135400 0.714525280 H8 H 0.091206960 0.763732430 0.719767880 H9 H 0.714344540 0.588533760 0.897909530 H10 H 0.617703890 0.831668960 1.018565770 H11 H -0.023128830 0.695415160 0.618128520 H12 H 0.257164230 0.491298790 0.612246270 H13 H 0.093599340 0.490915550 0.533665520 H14 H 0.828728940 0.647272420 0.993001320 H15 H 0.202240670 1.384349430 0.779206690 H16 H 0.139353030 1.266740220 0.827194210 H17 H 0.353183910 1.140269400 0.737637810 H18 H -0.000241330 0.608037350 0.989390820 H19 H 0.013425910 0.783948840 0.957904930 H20 H 0.176642680 0.463509110 0.920850640 N1 N 0.756659800 0.673195960 0.976295570 N2 N 0.106697120 0.534970580 0.570167710 N3 N 0.040976610 0.618039860 0.967307850 N4 N 0.219992220 1.304419010 0.781466440 O1 O -0.059854110 0.579731390 0.521138580 O2 O 0.808598100 0.764392710 1.063803820 O3 O 0.068211490 0.434726880 0.979301280 O4 O 0.307412010 1.351849640 0.730990220 #END data_SH1_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 23.3927 _cell_length_b 12.828 _cell_length_c 44.3036 _cell_angle_alpha 90.0 _cell_angle_beta 35.7818 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188520880 0.454292330 0.101779980 C2 C 0.089360890 0.410347190 0.134287610 C3 C 0.085105020 0.299543610 0.141812710 C4 C 0.002835730 0.244580890 0.169821850 C5 C -0.078628750 0.297218480 0.191528120 C6 C -0.074875830 0.408726340 0.184117110 C7 C 0.013468590 0.463053950 0.154307100 C8 C 0.240427140 0.356754560 0.091546700 C9 C 0.177605240 0.266728050 0.115644010 C10 C 0.209624240 0.171221960 0.111321640 C11 C 0.305270800 0.161033180 0.082926560 C12 C 0.368907130 0.251296790 0.058568880 C13 C 0.331721620 0.350153700 0.064263900 C14 C 0.244444070 0.508570070 0.052265400 C15 C 0.265409410 0.615387070 0.051351400 C16 C 0.314954340 0.678168010 0.010475670 C17 C 0.345775700 0.637619070 -0.031193840 C18 C 0.324940100 0.530186130 -0.030541080 C19 C 0.272526680 0.467277050 0.013408950 C20 C 0.179825740 0.541507730 0.129031580 C21 C 0.225838270 0.635557290 0.098358880 C22 C 0.226488030 0.723263710 0.115564690 C23 C 0.181522840 0.721346600 0.163906890 C24 C 0.135074470 0.626971200 0.194987170 C25 C 0.136389640 0.536674710 0.175133690 C26 C 0.091725030 0.625957460 0.241753050 C27 C 0.089678850 0.715032410 0.262143180 C28 C 0.180006770 0.807818640 0.183191730 C29 C 0.355124670 0.491688950 -0.071096350 C30 C 0.407346610 0.553101450 -0.115150760 C31 C 0.396154380 0.697640790 -0.073520580 C32 C -0.154177340 0.458944530 0.205300830 C33 C -0.242695800 0.406200510 0.235072710 C34 C -0.163689770 0.245477860 0.220197170 C35 C 0.461405550 0.240574250 0.031160210 C36 C 0.499676470 0.142853300 0.025071540 C37 C 0.341419740 0.066295380 0.077309770 H1 H -0.002203560 0.161308350 0.176034410 H2 H 0.017583750 0.546238620 0.148382110 H3 H 0.163864230 0.102395320 0.129058010 H4 H 0.378152120 0.418327500 0.046360170 H5 H 0.331606600 0.758671460 0.008860230 H6 H 0.256329280 0.386973590 0.014565600 H7 H 0.260557640 0.794887990 0.093258620 H8 H 0.102114010 0.465591960 0.197783250 H9 H 0.414780750 0.778406470 -0.077215030 H10 H 0.339994700 0.411840530 -0.070991510 H11 H 0.056953200 0.556122170 0.265185050 H12 H 0.212826200 0.881346580 0.162623000 H13 H 0.136385770 0.867509540 0.242626870 H14 H 0.461125210 0.701980990 -0.143025140 H15 H 0.457575900 -0.010714000 0.046461800 H16 H 0.299052570 -0.004946360 0.094150460 H17 H 0.509349890 0.307258330 0.012883090 H18 H -0.301215090 0.258456000 0.261109130 H19 H -0.172841670 0.162453490 0.227641860 H20 H -0.152142320 0.541914770 0.200017000 N1 N 0.424264960 0.657454870 -0.112175110 N2 N 0.137162790 0.803800830 0.228795450 N3 N -0.239196580 0.296975270 0.240161140 N4 N 0.431688330 0.058988590 0.050384640 O1 O 0.053842720 0.723232010 0.302644950 O2 O 0.437428380 0.527698690 -0.152940910 O3 O -0.316845890 0.442126840 0.255503580 O4 O 0.579572670 0.124131690 0.001926760 #END data_SH1_00425 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.5713 _cell_length_b 14.6135 _cell_length_c 26.2673 _cell_angle_alpha 90.0 _cell_angle_beta 150.1546 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183030590 0.701928390 0.003188960 C2 C 0.035727600 0.686239940 -0.102959740 C3 C 0.011042880 0.595967150 -0.139994260 C4 C -0.114291620 0.567734100 -0.233584980 C5 C -0.220354470 0.627856530 -0.294341860 C6 C -0.196258790 0.718810070 -0.257566210 C7 C -0.062456170 0.745261160 -0.158456900 C8 C 0.239814330 0.610980680 0.022806640 C9 C 0.136011230 0.549880980 -0.062980680 C10 C 0.165082760 0.464705710 -0.061414360 C11 C 0.298304730 0.436583770 0.025298850 C12 C 0.403296370 0.497711000 0.111920340 C13 C 0.367496180 0.586715160 0.106497390 C14 C 0.233264470 0.785190740 0.007645720 C15 C 0.295513850 0.849287990 0.084067080 C16 C 0.347386590 0.928654620 0.100701570 C17 C 0.339694160 0.947744340 0.042247480 C18 C 0.277195290 0.883549570 -0.034793890 C19 C 0.224069800 0.800934990 -0.049377410 C20 C 0.223286810 0.725308890 0.085251230 C21 C 0.289400060 0.812621970 0.131585180 C22 C 0.333716300 0.846688640 0.206930710 C23 C 0.314293650 0.795585710 0.239447270 C24 C 0.247840060 0.707657540 0.193166630 C25 C 0.203043520 0.674789220 0.114111650 C26 C 0.229522050 0.658724490 0.225215330 C27 C 0.273397050 0.690320030 0.303756190 C28 C 0.357079960 0.826784430 0.315336130 C29 C 0.270278430 0.902697130 -0.090978780 C30 C 0.322565580 0.984539050 -0.077557560 C31 C 0.390543940 1.026968910 0.055897320 C32 C -0.299682570 0.776501900 -0.317022700 C33 C -0.433465960 0.751392420 -0.415826870 C34 C -0.349089820 0.602857500 -0.389600690 C35 C 0.531990580 0.469794810 0.195526560 C36 C 0.569512300 0.381502820 0.202304580 C37 C 0.333331920 0.351188710 0.030968910 H1 H -0.135440560 0.500271650 -0.263145780 H2 H -0.042622340 0.812837390 -0.129783530 H3 H 0.088924630 0.417524900 -0.124870280 H4 H 0.444488860 0.633222290 0.170385560 H5 H 0.394646210 0.977922240 0.157641940 H6 H 0.177088800 0.752264290 -0.106505040 H7 H 0.383666470 0.912094310 0.242955030 H8 H 0.153293100 0.609342260 0.078733100 H9 H 0.438754700 1.078535900 0.111579340 H10 H 0.223979800 0.855374580 -0.148497730 H11 H 0.180181530 0.593212950 0.191270660 H12 H 0.407464810 0.891523950 0.353942880 H13 H 0.369111480 0.800658090 0.400036150 H14 H 0.419428840 1.101362380 0.010326090 H15 H 0.484221420 0.263867940 0.116998040 H16 H 0.261548190 0.301327720 -0.030032150 H17 H 0.610869490 0.514761880 0.260393780 H18 H -0.540937490 0.641934250 -0.514801360 H19 H -0.375998400 0.536447140 -0.422945520 H20 H -0.282820740 0.844332640 -0.290367200 N1 N 0.381924660 1.043154860 -0.000176360 N2 N 0.337459570 0.777277270 0.344401160 N3 N -0.446942350 0.660815860 -0.445111560 N4 N 0.459456690 0.326541930 0.113502220 O1 O 0.262787600 0.653310520 0.338055940 O2 O 0.322157180 1.008583200 -0.122385560 O3 O -0.532027630 0.796258930 -0.474704640 O4 O 0.679074490 0.349612590 0.271693160 #END data_SH1_00426 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.0815 _cell_length_b 10.0437 _cell_length_c 24.9331 _cell_angle_alpha 90.0 _cell_angle_beta 93.2717 _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 0.399797700 0.704188070 0.381662310 C2 C 0.374286810 0.801924530 0.341759460 C3 C 0.367324110 0.741131960 0.289353740 C4 C 0.345164700 0.811187970 0.247635140 C5 C 0.328993660 0.944449690 0.256153300 C6 C 0.335875380 1.006286890 0.308788640 C7 C 0.359414640 0.928246910 0.351404440 C8 C 0.406658660 0.581106960 0.346446390 C9 C 0.387143420 0.605915060 0.292224420 C10 C 0.389470440 0.508901650 0.254053880 C11 C 0.411243040 0.383252060 0.268072800 C12 C 0.430961490 0.357568370 0.322564770 C13 C 0.427613210 0.463050880 0.361280220 C14 C 0.448497070 0.757663760 0.407722150 C15 C 0.446455520 0.759902320 0.465494160 C16 C 0.486159520 0.804275900 0.496736310 C17 C 0.529538980 0.848255420 0.471982300 C18 C 0.531862090 0.846278150 0.413860640 C19 C 0.489045020 0.798637910 0.382753620 C20 C 0.369738240 0.676082400 0.430722400 C21 C 0.398228070 0.709951830 0.479578040 C22 C 0.378343320 0.692612980 0.528223130 C23 C 0.329376390 0.640980210 0.530437640 C24 C 0.300482150 0.606668290 0.481433480 C25 C 0.323122680 0.626781550 0.431210900 C26 C 0.253089490 0.556748480 0.484028370 C27 C 0.229939310 0.536060400 0.533623950 C28 C 0.307419310 0.621440060 0.578549750 C29 C 0.574054170 0.889081920 0.390293910 C30 C 0.617019290 0.936828790 0.420581830 C31 C 0.570789520 0.894113360 0.501637310 C32 C 0.320082770 1.135412110 0.316603770 C33 C 0.296590140 1.214619880 0.274690280 C34 C 0.306361060 1.019931370 0.215385270 C35 C 0.451967430 0.235526980 0.335718760 C36 C 0.455631320 0.129368430 0.297744570 C37 C 0.414575640 0.281535170 0.231069830 H1 H 0.339502770 0.767802710 0.207889310 H2 H 0.364853120 0.972726590 0.390929050 H3 H 0.375079440 0.525030320 0.213045490 H4 H 0.442126680 0.445697680 0.402115930 H5 H 0.485560830 0.806959630 0.540213270 H6 H 0.490104020 0.796459780 0.339352230 H7 H 0.398972250 0.717282530 0.565500410 H8 H 0.302129490 0.601732270 0.394252610 H9 H 0.572291050 0.899005600 0.545118330 H10 H 0.576165940 0.888007540 0.347071500 H11 H 0.231269160 0.530898820 0.447795350 H12 H 0.326234220 0.644290000 0.616972870 H13 H 0.245494530 0.558750250 0.614858870 H14 H 0.641145880 0.968316890 0.499317910 H15 H 0.437536800 0.090382070 0.218010990 H16 H 0.400850770 0.291993680 0.189601510 H17 H 0.466752520 0.215388510 0.376158480 H18 H 0.274976330 1.199629720 0.194446640 H19 H 0.299752150 0.981833920 0.174948440 H20 H 0.325025300 1.182367140 0.355620240 N1 N 0.611101360 0.934872540 0.477283510 N2 N 0.261288680 0.572727480 0.579439690 N3 N 0.291521250 1.145071260 0.224540660 N4 N 0.435244730 0.164318090 0.245376370 O1 O 0.188642780 0.492941430 0.540785130 O2 O 0.656045430 0.976874980 0.404285340 O3 O 0.281226440 1.328768390 0.276865090 O4 O 0.473268760 0.018318340 0.304702570 #END data_SH1_00427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.6641 _cell_length_b 30.9593 _cell_length_c 23.0393 _cell_angle_alpha 90.0 _cell_angle_beta 98.7819 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257947900 0.365638520 0.435683170 C2 C 0.265563400 0.357077860 0.370956810 C3 C 0.256638870 0.397051220 0.338209010 C4 C 0.261378350 0.396800290 0.279414670 C5 C 0.275155870 0.356895870 0.250652290 C6 C 0.284201670 0.316536580 0.283327990 C7 C 0.278722660 0.318546620 0.345174950 C8 C 0.243720200 0.414765050 0.436395900 C9 C 0.243270180 0.432375410 0.378280130 C10 C 0.231495560 0.475769260 0.368996940 C11 C 0.219688830 0.503501060 0.416964190 C12 C 0.220064840 0.486006670 0.475577230 C13 C 0.232705130 0.440075320 0.483037200 C14 C 0.173719810 0.340580770 0.457388860 C15 C 0.212361500 0.313622240 0.506794610 C16 C 0.149651190 0.288432800 0.533031630 C17 C 0.046013990 0.288937100 0.511366180 C18 C 0.006588540 0.315991420 0.461660640 C19 C 0.075754890 0.341921800 0.435571990 C20 C 0.348803570 0.350122800 0.477983540 C21 C 0.319571880 0.319463900 0.519404190 C22 C 0.389328210 0.301490300 0.561221080 C23 C 0.490973430 0.313171050 0.563692980 C24 C 0.520945620 0.344006690 0.522150980 C25 C 0.444605700 0.362019790 0.478958120 C26 C 0.619589330 0.355092050 0.524924880 C27 C 0.696597470 0.337506610 0.567584910 C28 C 0.564652530 0.295981550 0.605071180 C29 C -0.093906140 0.316242260 0.441026510 C30 C -0.163866400 0.290659820 0.466410300 C31 C -0.020806550 0.264108900 0.536235760 C32 C 0.297516210 0.278067740 0.255045230 C33 C 0.303144810 0.275426450 0.193540280 C34 C 0.280476470 0.354749510 0.191259340 C35 C 0.208580960 0.513149450 0.521728770 C36 C 0.195910220 0.558931310 0.515156750 C37 C 0.207506080 0.547644630 0.410084380 H1 H 0.254880920 0.426380260 0.253826200 H2 H 0.285326010 0.288769480 0.370250830 H3 H 0.230893740 0.489801210 0.325771070 H4 H 0.233171930 0.426452460 0.526438550 H5 H 0.176809060 0.267899120 0.570199660 H6 H 0.047696890 0.362296390 0.398459990 H7 H 0.369296430 0.278385690 0.592838490 H8 H 0.465577110 0.385072350 0.447622210 H9 H 0.002053010 0.243030740 0.573385720 H10 H -0.124010460 0.336264200 0.404060750 H11 H 0.642684790 0.378009420 0.494213980 H12 H 0.549018810 0.272800210 0.637686510 H13 H 0.713173240 0.294794270 0.636825880 H14 H -0.166329390 0.246928540 0.533433120 H15 H 0.187672390 0.605261580 0.450550650 H16 H 0.206299820 0.563418360 0.367991830 H17 H 0.208751580 0.500458360 0.565524750 H18 H 0.297282960 0.315488170 0.121821930 H19 H 0.274471980 0.383207740 0.163556500 H20 H 0.304336710 0.247848380 0.278957220 N1 N -0.117919100 0.265222050 0.514950020 N2 N 0.659693300 0.307549450 0.606372360 N3 N 0.293469890 0.316758380 0.165344050 N4 N 0.196568610 0.572964020 0.455992490 O1 O 0.785474250 0.344832720 0.574188810 O2 O -0.253544420 0.288264430 0.452018730 O3 O 0.314664550 0.243543320 0.164061780 O4 O 0.185179730 0.585878100 0.552415340 #END data_SH1_00428 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.5315 _cell_length_b 13.2593 _cell_length_c 28.8918 _cell_angle_alpha 90.0 _cell_angle_beta 46.4192 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207538630 1.089913400 0.266613610 C2 C 0.184561890 1.181594550 0.261020240 C3 C 0.221182060 1.220436070 0.196525790 C4 C 0.208507730 1.302436950 0.180972140 C5 C 0.158991460 1.349331920 0.228734230 C6 C 0.121934640 1.310654750 0.293745860 C7 C 0.137165570 1.224094650 0.307675680 C8 C 0.261185730 1.080556260 0.198430790 C9 C 0.268100040 1.158563130 0.158199060 C10 C 0.313394440 1.164113480 0.095290750 C11 C 0.353710480 1.092526650 0.069667200 C12 C 0.347027640 1.013807310 0.109872150 C13 C 0.298588550 1.011235310 0.175820280 C14 C 0.210067320 1.103032110 0.317162980 C15 C 0.181347630 1.023589240 0.364247930 C16 C 0.178546340 1.020895110 0.413820570 C17 C 0.204116270 1.096866660 0.418751660 C18 C 0.233096410 1.177051050 0.371537480 C19 C 0.234856660 1.176500080 0.320243850 C20 C 0.174326220 0.994477030 0.289847530 C21 C 0.159460460 0.957119130 0.347523140 C22 C 0.129613880 0.872296980 0.376433740 C23 C 0.113264790 0.821006700 0.349351700 C24 C 0.128077510 0.858162900 0.291311870 C25 C 0.159556020 0.947808450 0.262703980 C26 C 0.112029490 0.807925580 0.265484210 C27 C 0.080693570 0.718623400 0.293270900 C28 C 0.083022430 0.734869460 0.376602910 C29 C 0.257721560 1.250254660 0.376756060 C30 C 0.256402310 1.252055620 0.427456640 C31 C 0.202577160 1.097810540 0.467901080 C32 C 0.074085870 1.356641440 0.339640750 C33 C 0.058241190 1.442834580 0.326682600 C34 C 0.144130530 1.432495660 0.215658200 C35 C 0.386316830 0.944848000 0.084576330 C36 C 0.434781280 0.946209000 0.019076810 C37 C 0.400328520 1.094599570 0.006365620 H1 H 0.235320750 1.333069130 0.132880270 H2 H 0.110027350 1.194206960 0.355902440 H3 H 0.319553210 1.221974250 0.064067240 H4 H 0.292913130 0.953061640 0.206522220 H5 H 0.157223590 0.962038400 0.449811300 H6 H 0.256282770 1.235716180 0.284592580 H7 H 0.117925240 0.842698180 0.419785470 H8 H 0.170981030 0.976610990 0.219397410 H9 H 0.181911150 1.041014200 0.505131600 H10 H 0.279395380 1.310258070 0.341868550 H11 H 0.122838740 0.834949490 0.222301660 H12 H 0.070207730 0.701950860 0.419844660 H13 H 0.046043590 0.625124410 0.370382410 H14 H 0.225661700 1.170325020 0.507517470 H15 H 0.471606590 1.028381840 -0.062881570 H16 H 0.408626460 1.150589210 -0.026974300 H17 H 0.381738200 0.885963850 0.114087730 H18 H 0.086739290 1.535987550 0.251524870 H19 H 0.169275640 1.466265530 0.168555530 H20 H 0.046221390 1.328452690 0.388168500 N1 N 0.226997290 1.170215680 0.471352260 N2 N 0.068196290 0.688163570 0.350096440 N3 N 0.097300030 1.475098790 0.261528070 N4 N 0.437580450 1.026289500 -0.016458330 O1 O 0.064326110 0.668284130 0.274863610 O2 O 0.276495700 1.312410020 0.436894500 O3 O 0.017308960 1.489362570 0.363086810 O4 O 0.471983840 0.889683590 -0.008350610 #END data_SH1_00429 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.047 _cell_length_b 14.0296 _cell_length_c 41.3923 _cell_angle_alpha 90.0 _cell_angle_beta 61.3816 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222753210 1.212387910 0.386279140 C2 C 0.210349340 1.133209750 0.413575070 C3 C 0.130687810 1.160030870 0.450452820 C4 C 0.106961840 1.099473590 0.479165360 C5 C 0.161259610 1.009804110 0.472499250 C6 C 0.241527690 0.982324070 0.435455830 C7 C 0.263585880 1.048655310 0.406161410 C8 C 0.141674980 1.287278990 0.411507750 C9 C 0.088630810 1.254369740 0.449186700 C10 C 0.012939140 1.310371950 0.476334180 C11 C -0.013298980 1.401332180 0.467241360 C12 C 0.039758100 1.434926120 0.429378880 C13 C 0.118912230 1.373233720 0.401804900 C14 C 0.339022530 1.250362110 0.364637630 C15 C 0.378432880 1.239461040 0.325567980 C16 C 0.480753710 1.268832850 0.301135180 C17 C 0.548233590 1.310246310 0.314433940 C18 C 0.509113810 1.321450900 0.353718380 C19 C 0.400723290 1.289359530 0.378311280 C20 C 0.199966140 1.178674120 0.355395590 C21 C 0.293285350 1.195560750 0.319908710 C22 C 0.290403470 1.170687580 0.288482530 C23 C 0.194860240 1.128023690 0.290944000 C24 C 0.100624680 1.110812740 0.326564530 C25 C 0.107779420 1.138327050 0.358839190 C26 C 0.008502780 1.069439770 0.328639900 C27 C -0.000128970 1.041578240 0.296832180 C28 C 0.187480270 1.101428370 0.260047140 C29 C 0.575124360 1.361655520 0.366307130 C30 C 0.683199170 1.393998220 0.342258330 C31 C 0.652414090 1.341220860 0.290954200 C32 C 0.293652490 0.895319130 0.429302130 C33 C 0.272784220 0.828388230 0.458100230 C34 C 0.140436990 0.945780630 0.500518890 C35 C 0.013743590 1.523133430 0.420869930 C36 C -0.064796050 1.585510830 0.447930510 C37 C -0.089244790 1.460926760 0.493600160 H1 H 0.047457090 1.117934290 0.507119530 H2 H 0.323200630 1.029367280 0.378355850 H3 H -0.028062440 1.287302410 0.504845370 H4 H 0.159310550 1.397102280 0.373420690 H5 H 0.512277720 1.261435900 0.271656840 H6 H 0.370176820 1.297135890 0.407700840 H7 H 0.359405200 1.182613810 0.261495550 H8 H 0.038284570 1.126044880 0.385639300 H9 H 0.688103240 1.335644870 0.261303240 H10 H 0.546789900 1.370325010 0.395490210 H11 H -0.062078090 1.056318510 0.355014160 H12 H 0.253749360 1.111599780 0.232428700 H13 H 0.091892750 1.042147590 0.240402300 H14 H 0.790314660 1.402408790 0.286832540 H15 H -0.168062020 1.589325120 0.503747230 H16 H -0.132657200 1.441653830 0.522462530 H17 H 0.052757730 1.548810160 0.392777160 H18 H 0.176978520 0.815457920 0.514142180 H19 H 0.081920960 0.960382910 0.528926230 H20 H 0.353523850 0.874173910 0.401837370 N1 N 0.714102180 1.379922990 0.304229680 N2 N 0.096582140 1.061414630 0.263178180 N3 N 0.192739280 0.861917300 0.493452360 N4 N -0.112339900 1.546131680 0.484261250 O1 O -0.076711240 1.004748850 0.295312690 O2 O 0.748414650 1.430298310 0.350165420 O3 O 0.313502450 0.750095220 0.455961820 O4 O -0.094130790 1.664325380 0.443682420 #END data_SH1_00430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.6138 _cell_length_b 13.1948 _cell_length_c 17.4107 _cell_angle_alpha 90.0 _cell_angle_beta 76.533 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344084240 1.221522660 0.208728400 C2 C 0.376597110 1.126354480 0.190152080 C3 C 0.386560110 1.085015430 0.261764270 C4 C 0.414994180 0.999731790 0.258650160 C5 C 0.434733530 0.951906010 0.184386120 C6 C 0.424860380 0.993078050 0.112064990 C7 C 0.394690890 1.083050540 0.118533470 C8 C 0.336548380 1.230110000 0.298588320 C9 C 0.362034260 1.148544250 0.328164120 C10 C 0.360163540 1.141752740 0.407090380 C11 C 0.332935820 1.215563590 0.459964210 C12 C 0.307193140 1.297868980 0.430622910 C13 C 0.310319730 1.301635050 0.346974530 C14 C 0.368100600 1.315911850 0.164215540 C15 C 0.336231710 1.357513870 0.117027280 C16 C 0.350574830 1.442201740 0.072399170 C17 C 0.397115450 1.489155820 0.072723700 C18 C 0.429383090 1.447714240 0.120076420 C19 C 0.412564100 1.358383590 0.166041850 C20 C 0.295091290 1.213692770 0.181943460 C21 C 0.291526350 1.294919510 0.127880340 C22 C 0.250633130 1.302267090 0.096658420 C23 C 0.211579350 1.229358660 0.117747400 C24 C 0.214908400 1.147401360 0.172125360 C25 C 0.258756110 1.143036600 0.203381560 C26 C 0.176877980 1.077182670 0.192150710 C27 C 0.132967580 1.080283100 0.161649710 C28 C 0.169369660 1.233129380 0.087924480 C29 C 0.474379940 1.493779750 0.119972680 C30 C 0.491745950 1.582699610 0.074614340 C31 C 0.413479880 1.574978300 0.028709280 C32 C 0.444161630 0.946176450 0.040447630 C33 C 0.474260190 0.856606760 0.032840400 C34 C 0.463738710 0.865472800 0.177779260 C35 C 0.280925600 1.368950140 0.482337690 C36 C 0.277393090 1.366450800 0.565752830 C37 C 0.329794900 1.212372790 0.540369870 H1 H 0.423021680 0.967176810 0.311581400 H2 H 0.386936980 1.114825770 0.065218500 H3 H 0.378982250 1.081226960 0.430795530 H4 H 0.291357450 1.362480460 0.324025340 H5 H 0.327318920 1.474937380 0.036444400 H6 H 0.436139760 1.326405350 0.201711610 H7 H 0.247054850 1.362553640 0.055927170 H8 H 0.261880690 1.082445530 0.244026910 H9 H 0.391843740 1.610920380 -0.008225750 H10 H 0.498670630 1.463549070 0.155011970 H11 H 0.178987010 1.015888590 0.232569370 H12 H 0.163789840 1.291535890 0.047081880 H13 H 0.102426740 1.166850900 0.086642070 H14 H 0.469128740 1.680411350 -0.002285980 H15 H 0.301815800 1.279904640 0.647549850 H16 H 0.347815370 1.153766990 0.567311100 H17 H 0.261634940 1.430508080 0.461110050 H18 H 0.503034640 0.758782440 0.102854160 H19 H 0.472951120 0.829678610 0.228563890 H20 H 0.437035570 0.976198270 -0.013728490 N1 N 0.457435430 1.617568390 0.030139890 N2 N 0.133210220 1.163514000 0.108778590 N3 N 0.481824960 0.822073780 0.107142280 N4 N 0.303911460 1.282819820 0.588739590 O1 O 0.097261600 1.022887810 0.175012420 O2 O 0.530490510 1.629559720 0.069915690 O3 O 0.493171450 0.808976670 -0.026789070 O4 O 0.255452600 1.424614810 0.616707630 #END data_SH1_00431 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0394 _cell_length_b 8.7928 _cell_length_c 48.0254 _cell_angle_alpha 90.0 _cell_angle_beta 58.3765 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.102579690 0.743355360 0.383033310 C2 C 0.086558460 0.618644770 0.408577760 C3 C 0.103205730 0.667019490 0.431812240 C4 C 0.092861960 0.572669580 0.456765080 C5 C 0.065584380 0.426417970 0.459711000 C6 C 0.048706370 0.376958530 0.436418330 C7 C 0.060556470 0.480603110 0.410578540 C8 C 0.130152330 0.868093900 0.394162100 C9 C 0.129895830 0.819769310 0.422986410 C10 C 0.152526970 0.914152490 0.437034800 C11 C 0.176346090 1.060385980 0.423082870 C12 C 0.176754350 1.109794720 0.394073730 C13 C 0.152395820 1.006117880 0.380208000 C14 C 0.147812220 0.690037480 0.347836100 C15 C 0.119820920 0.710604860 0.328350210 C16 C 0.152266750 0.670231880 0.296094610 C17 C 0.213822370 0.607804080 0.281823290 C18 C 0.242297270 0.586783710 0.301284020 C19 C 0.206161150 0.631109320 0.335147990 C20 C 0.045782410 0.796617670 0.381561590 C21 C 0.057343570 0.775862450 0.349001760 C22 C 0.012593050 0.816114780 0.342262210 C23 C -0.045484880 0.878605330 0.367533890 C24 C -0.057451630 0.899828490 0.400361900 C25 C -0.008787900 0.855630360 0.406196920 C26 C -0.113863170 0.960429560 0.424659980 C27 C -0.162843580 1.005062020 0.419319240 C28 C -0.092416470 0.921271450 0.362086480 C29 C 0.301942390 0.526235580 0.287222000 C30 C 0.338613850 0.481454080 0.253570690 C31 C 0.248776050 0.565019860 0.249310320 C32 C 0.022320810 0.235080390 0.439491860 C33 C 0.010180660 0.130391300 0.465038060 C34 C 0.054085810 0.326341340 0.484474470 C35 C 0.199923810 1.251654420 0.380759120 C36 C 0.224354820 1.356369660 0.394211650 C37 C 0.199813890 1.160486160 0.436283060 H1 H 0.104946180 0.606305740 0.474534780 H2 H 0.048267960 0.445656030 0.392982900 H3 H 0.152856450 0.880558590 0.458691740 H4 H 0.152327270 1.041019860 0.358570900 H5 H 0.132294740 0.684518560 0.280931120 H6 H 0.226635980 0.616250610 0.350039370 H7 H 0.020121120 0.801677960 0.318009020 H8 H -0.016881540 0.870647380 0.430530720 H9 H 0.231251550 0.576672540 0.233027890 H10 H 0.323566150 0.510130590 0.301489790 H11 H -0.123243370 0.976694390 0.449175360 H12 H -0.087511900 0.909467150 0.338390460 H13 H -0.180719620 1.010671000 0.382112400 H14 H 0.331842400 0.475556380 0.212693380 H15 H 0.239030280 1.369953660 0.432476090 H16 H 0.201320700 1.133077820 0.457860510 H17 H 0.200441940 1.289530900 0.359171850 H18 H 0.020117380 0.116867520 0.504870060 H19 H 0.065175390 0.353785330 0.502882920 H20 H 0.009584960 0.197164690 0.422287800 N1 N 0.306577520 0.506594690 0.236529170 N2 N -0.146600700 0.979746580 0.386320000 N3 N 0.028375190 0.189440170 0.486653070 N4 N 0.221921610 1.297370510 0.422647920 O1 O -0.214171350 1.059386430 0.438746850 O2 O 0.391343280 0.427122570 0.238604020 O3 O -0.012738900 0.003179570 0.470155040 O4 O 0.245877030 1.483558310 0.384632450 #END data_SH1_00432 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.1597 _cell_length_b 24.9925 _cell_length_c 11.8395 _cell_angle_alpha 90.0 _cell_angle_beta 93.0339 _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 0.257349570 0.841629190 0.707532480 C2 C 0.173162230 0.880210890 0.664947510 C3 C 0.205792650 0.934983400 0.681443140 C4 C 0.142096490 0.976016520 0.649231110 C5 C 0.043388810 0.964435900 0.599331180 C6 C 0.010026270 0.909407040 0.582460170 C7 C 0.079995870 0.867633180 0.617832500 C8 C 0.341527640 0.880218410 0.750105090 C9 C 0.308890810 0.934988170 0.733580970 C10 C 0.372579560 0.976026420 0.765784370 C11 C 0.471283760 0.964452430 0.815701330 C12 C 0.504652450 0.909426160 0.832596870 C13 C 0.434691480 0.867647080 0.797234750 C14 C 0.223447900 0.803042630 0.798972190 C15 C 0.236546730 0.748272010 0.763499520 C16 C 0.210879000 0.707236690 0.832675440 C17 C 0.171167690 0.718814780 0.939908620 C18 C 0.157781020 0.773842100 0.976179520 C19 C 0.185962090 0.815618030 0.900189350 C20 C 0.291241600 0.803044610 0.616080300 C21 C 0.278055680 0.748273090 0.651506610 C22 C 0.303671780 0.707237690 0.582305590 C23 C 0.343417080 0.718815540 0.475091050 C24 C 0.356900690 0.773842640 0.438869170 C25 C 0.328775330 0.815619330 0.514886350 C26 C 0.395443670 0.784614710 0.334857480 C27 C 0.423844610 0.743580610 0.258072970 C28 C 0.370567000 0.678868780 0.401687290 C29 C 0.119265940 0.784615570 1.080204300 C30 C 0.090794210 0.743582200 1.156954420 C31 C 0.143967070 0.678868800 1.013288360 C32 C -0.085729580 0.898631910 0.534066160 C33 C -0.156403800 0.939663420 0.498343950 C34 C -0.024171880 1.004380170 0.565180630 C35 C 0.600404070 0.898657220 0.881010010 C36 C 0.671066250 0.939694490 0.916730460 C37 C 0.538831610 1.004401670 0.849857660 H1 H 0.164784030 1.017498220 0.660701200 H2 H 0.056423270 0.826354390 0.605904730 H3 H 0.349890060 1.017506470 0.754293080 H4 H 0.458263870 0.826369360 0.809176320 H5 H 0.219978590 0.665755750 0.808009930 H6 H 0.176498230 0.856897140 0.925810030 H7 H 0.294500970 0.665756800 0.606934820 H8 H 0.338315960 0.856897510 0.489298250 H9 H 0.151391920 0.636797130 0.993169040 H10 H 0.109010380 0.825429930 1.108009860 H11 H 0.405777400 0.825428530 0.307087290 H12 H 0.363070390 0.636797130 0.421772030 H13 H 0.427435080 0.661408460 0.248086550 H14 H 0.087068550 0.661410000 1.166875500 H15 H 0.680205000 1.021867150 0.921356630 H16 H 0.520317100 1.046472350 0.840492380 H17 H 0.625983830 0.857844270 0.893961990 H18 H -0.165561460 1.021836280 0.493713220 H19 H -0.005663980 1.046452190 0.574535090 H20 H -0.111305970 0.857817380 0.521128420 N1 N 0.106801810 0.690922030 1.113664710 N2 N 0.407757270 0.690920910 0.301324450 N3 N -0.116568180 0.992324990 0.518480020 N4 N 0.631225570 0.992352640 0.896571320 O1 O 0.458396810 0.748272760 0.164806100 O2 O 0.056233740 0.748274940 1.250213870 O3 O -0.242263020 0.934967390 0.454943040 O4 O 0.756913670 0.935005910 0.960145850 #END data_SH1_00433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.0245 _cell_length_b 23.2636 _cell_length_c 23.6738 _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 0.097506600 0.059698950 0.153939290 C2 C 0.048523870 0.104558320 0.113505480 C3 C -0.027236640 0.077515260 0.074290560 C4 C -0.080382000 0.109813460 0.034374050 C5 C -0.060594550 0.170272440 0.031685350 C6 C 0.015540760 0.197788910 0.071015880 C7 C 0.069427470 0.161855640 0.112268650 C8 C 0.041630540 0.004157440 0.133624270 C9 C -0.031463530 0.016037140 0.086612240 C10 C -0.089833510 -0.027623870 0.061921770 C11 C -0.078147380 -0.084878300 0.082832740 C12 C -0.004733830 -0.097159210 0.130133860 C13 C 0.054908430 -0.049658900 0.154654270 C14 C 0.224907620 0.057026420 0.152293190 C15 C 0.270261580 0.067748060 0.207818320 C16 C 0.382743270 0.067376340 0.215891480 C17 C 0.454916040 0.056348920 0.169235960 C18 C 0.409864670 0.045517960 0.113231230 C19 C 0.290794620 0.046390640 0.106958110 C20 C 0.074955140 0.073068940 0.216336050 C21 C 0.178440720 0.077573570 0.247033690 C22 C 0.177473290 0.089344200 0.303560940 C23 C 0.073837570 0.097143450 0.331991580 C24 C -0.030648630 0.092671900 0.301372030 C25 C -0.025106590 0.080192610 0.241878710 C26 C -0.130557740 0.100308830 0.329311660 C27 C -0.137734460 0.112756660 0.388486910 C28 C 0.067954430 0.109143110 0.389127540 C29 C 0.480497510 0.034880190 0.068334350 C30 C 0.599185140 0.033842150 0.073754560 C31 C 0.569354530 0.055445760 0.174985840 C32 C 0.034121860 0.256372730 0.068042590 C33 C -0.018723030 0.292827310 0.027288300 C34 C -0.112091560 0.205021790 -0.007840080 C35 C 0.005972100 -0.152761760 0.150060860 C36 C -0.052688450 -0.200578420 0.126207270 C37 C -0.135194750 -0.130689990 0.059460550 H1 H -0.137675140 0.090539690 0.004432400 H2 H 0.126474280 0.181631690 0.141947340 H3 H -0.145276140 -0.019835500 0.026560110 H4 H 0.110042570 -0.058002740 0.189961220 H5 H 0.418898260 0.075305990 0.257172130 H6 H 0.255700930 0.038409910 0.065499330 H7 H 0.254043280 0.092948920 0.327580180 H8 H -0.102192870 0.076693400 0.218358380 H9 H 0.610035490 0.063053620 0.215142150 H10 H 0.447819650 0.026763710 0.026480850 H11 H -0.208796080 0.097072650 0.306917080 H12 H 0.141605160 0.113233090 0.415200630 H13 H -0.034230200 0.125066810 0.456642800 H14 H 0.718987070 0.044376730 0.134955120 H15 H -0.164709390 -0.217411570 0.062611530 H16 H -0.191600860 -0.125476790 0.024129280 H17 H 0.060389370 -0.162365750 0.185243150 H18 H -0.129998120 0.286905370 -0.038493850 H19 H -0.170016980 0.188159080 -0.038745630 H20 H 0.090622150 0.277278450 0.097115400 N1 N 0.635258250 0.044951930 0.130358460 N2 N -0.030702220 0.116282730 0.414781730 N3 N -0.091912520 0.261781050 -0.009402640 N4 N -0.122613080 -0.184112650 0.079994220 O1 O -0.220570130 0.120296940 0.417448150 O2 O 0.669267470 0.025007640 0.037405290 O3 O -0.008814810 0.344670750 0.020715660 O4 O -0.049831210 -0.251120180 0.140160900 #END data_SH1_00434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 25.7744 _cell_length_b 8.672 _cell_length_c 24.5052 _cell_angle_alpha 90.0 _cell_angle_beta 102.885 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286865610 0.951513220 0.716758530 C2 C 0.328892170 0.826320960 0.736493250 C3 C 0.365703230 0.874818390 0.787046490 C4 C 0.406520930 0.780102820 0.811860770 C5 C 0.412531790 0.633360720 0.787568540 C6 C 0.375634400 0.583769690 0.736693920 C7 C 0.333307680 0.687800920 0.712193220 C8 C 0.303610740 1.076666070 0.761438050 C9 C 0.350220610 1.028108510 0.802323210 C10 C 0.371906960 1.122789070 0.846013230 C11 C 0.348266450 1.269549990 0.850974080 C12 C 0.301351560 1.319197060 0.809982950 C13 C 0.280045920 1.215203970 0.764742710 C14 C 0.285271600 1.008471450 0.657155850 C15 C 0.232791080 0.986339520 0.622053260 C16 C 0.222570380 1.029412120 0.567071540 C17 C 0.263969420 1.096240140 0.544620870 C18 C 0.316885960 1.118877140 0.579700630 C19 C 0.325602890 1.071547530 0.637338730 C20 C 0.229687450 0.894551180 0.711947160 C21 C 0.198755400 0.916576940 0.655603270 C22 C 0.146480610 0.873447760 0.642073290 C23 C 0.122711880 0.806666280 0.683856800 C24 C 0.153596080 0.784147690 0.740653050 C25 C 0.208502600 0.831539460 0.752764200 C26 C 0.130190990 0.719346510 0.780800670 C27 C 0.075619060 0.671467870 0.769536980 C28 C 0.069995000 0.760895330 0.672488470 C29 C 0.356695310 1.183713760 0.557541250 C30 C 0.348777190 1.231507700 0.500293040 C31 C 0.255849500 1.141956000 0.489295460 C32 C 0.381818050 0.441429280 0.713508600 C33 C 0.423686620 0.336356970 0.737283980 C34 C 0.453104050 0.532915080 0.810898230 C35 C 0.278765420 1.461557230 0.815180580 C36 C 0.299401570 1.566596760 0.859904760 C37 C 0.368544030 1.369969970 0.894326510 H1 H 0.434704050 0.813822580 0.849846810 H2 H 0.305409930 0.652755200 0.674247520 H3 H 0.406901970 1.089027020 0.877278660 H4 H 0.245073160 1.250282430 0.733776180 H5 H 0.183493900 1.014015330 0.539825900 H6 H 0.364818560 1.087529230 0.664127170 H7 H 0.122385620 0.888757790 0.600060790 H8 H 0.232148110 0.815646410 0.794898400 H9 H 0.217702150 1.129401370 0.460197460 H10 H 0.396216460 1.201074450 0.583291850 H11 H 0.152823680 0.702078850 0.823196990 H12 H 0.044071560 0.773364610 0.631341640 H13 H 0.010031690 0.665156930 0.703912070 H14 H 0.289224030 1.237659080 0.428720250 H15 H 0.360610910 1.580169930 0.929846540 H16 H 0.403364810 1.342429810 0.926700390 H17 H 0.243844120 1.499615550 0.784900340 H18 H 0.487643510 0.322722200 0.804516400 H19 H 0.482364150 0.560418360 0.848758230 H20 H 0.354575570 0.403407470 0.675652900 N1 N 0.295525280 1.204517240 0.469296620 N2 N 0.048673800 0.698366470 0.712611390 N3 N 0.457807060 0.395564600 0.787143280 N4 N 0.345487060 1.507336700 0.897958560 O1 O 0.050851280 0.613353070 0.801388870 O2 O 0.380692890 1.289604840 0.476274090 O3 O 0.433010990 0.208718220 0.720641320 O4 O 0.282936100 1.694240370 0.868708190 #END data_SH1_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 12.2037 _cell_length_b 18.4265 _cell_length_c 19.0206 _cell_angle_alpha 90.0 _cell_angle_beta 62.073 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435457260 0.377476520 0.784725120 C2 C 0.457041220 0.440292700 0.829707750 C3 C 0.571077130 0.477618170 0.778600070 C4 C 0.608202450 0.535614760 0.806914680 C5 C 0.533784770 0.559000930 0.887093180 C6 C 0.418894030 0.521700640 0.938878070 C7 C 0.383898280 0.460916930 0.906181260 C8 C 0.549340600 0.382919020 0.702481560 C9 C 0.627591120 0.442489580 0.700693660 C10 C 0.734539000 0.457083770 0.632750020 C11 C 0.768318470 0.413211390 0.563755490 C12 C 0.690019640 0.353163960 0.565114200 C13 C 0.578342570 0.340045690 0.638154590 C14 C 0.423267740 0.303543680 0.824775830 C15 C 0.305554040 0.270550680 0.842957120 C16 C 0.275535830 0.204146140 0.878991080 C17 C 0.361017060 0.167700220 0.898480940 C18 C 0.479667980 0.200571930 0.880356680 C19 C 0.506843970 0.270599210 0.842378720 C20 C 0.312158310 0.383164190 0.781950360 C21 C 0.237515720 0.319306190 0.816736290 C22 C 0.123426900 0.313142470 0.820375820 C23 C 0.078616740 0.370055820 0.789677500 C24 C 0.153225270 0.434485920 0.754579790 C25 C 0.272760010 0.438336180 0.752165530 C26 C 0.108943290 0.489293850 0.725031660 C27 C -0.009755790 0.486435270 0.726914150 C28 C -0.036119100 0.366686950 0.791824890 C29 C 0.561788870 0.164810390 0.899478750 C30 C 0.536376350 0.095109920 0.937282660 C31 C 0.335470320 0.100426480 0.934954490 C32 C 0.347517240 0.544787100 1.016436570 C33 C 0.380828010 0.605151350 1.050024050 C34 C 0.566891280 0.617343950 0.918853170 C35 C 0.723586870 0.311014770 0.497962380 C36 C 0.834348540 0.323236250 0.424750240 C37 C 0.875470540 0.425526730 0.493421670 H1 H 0.693458040 0.564572490 0.769738580 H2 H 0.298506940 0.432445040 0.943928530 H3 H 0.794912230 0.501509690 0.629863540 H4 H 0.518810980 0.295496060 0.640276050 H5 H 0.187719940 0.178201450 0.893279940 H6 H 0.594883710 0.295950610 0.828418500 H7 H 0.065559730 0.265738060 0.846205660 H8 H 0.329691740 0.485977310 0.726198470 H9 H 0.249381460 0.071979170 0.950585460 H10 H 0.650343830 0.188797760 0.886241180 H11 H 0.163730900 0.537475790 0.698789520 H12 H -0.097786440 0.320739460 0.816883530 H13 H -0.160102940 0.418118900 0.764341190 H14 H 0.398136380 0.018120720 0.979324660 H15 H 0.983618810 0.392795390 0.378160800 H16 H 0.939178900 0.469045370 0.487094630 H17 H 0.665968200 0.266194380 0.498342750 H18 H 0.520067940 0.680947520 1.017260010 H19 H 0.650891130 0.648248990 0.884550330 H20 H 0.261845010 0.517407060 1.055473610 N1 N 0.417620840 0.067385320 0.952606130 N2 N -0.075937110 0.421038550 0.762513110 N3 N 0.495104810 0.638156090 0.994491470 N4 N 0.904949260 0.383390300 0.429425240 O1 O -0.058185150 0.531189200 0.702823970 O2 O 0.601274660 0.058660570 0.956846940 O3 O 0.325539470 0.630247360 1.117169040 O4 O 0.873169380 0.289834590 0.362145510 #END data_SH1_00436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3171 _cell_length_b 24.44 _cell_length_c 14.8765 _cell_angle_alpha 90.0 _cell_angle_beta 50.27 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871442070 0.288730550 0.644701620 C2 C 0.999384030 0.303857380 0.618961360 C3 C 1.092339980 0.259625640 0.558238220 C4 C 1.213345220 0.264551190 0.526763110 C5 C 1.247188750 0.313545060 0.554210420 C6 C 1.154138280 0.358235660 0.615305790 C7 C 1.027969390 0.351012400 0.646524840 C8 C 0.901267980 0.231141490 0.592197840 C9 C 1.032263730 0.215100700 0.541842980 C10 C 1.079041550 0.165014430 0.490107640 C11 C 0.997855350 0.128758630 0.486150970 C12 C 0.865907950 0.144624120 0.536650610 C13 C 0.821263820 0.197822580 0.590144610 C14 C 0.752115390 0.290737880 0.775177100 C15 C 0.655855580 0.328352740 0.795295980 C16 C 0.541376820 0.336394810 0.906022480 C17 C 0.517600610 0.307462010 1.001391830 C18 C 0.614029660 0.269535810 0.981805640 C19 C 0.733040440 0.262522630 0.863527700 C20 C 0.833019940 0.329198530 0.592461350 C21 C 0.705398060 0.351905130 0.683413400 C22 C 0.652131660 0.389050120 0.655903000 C23 C 0.723224250 0.405224630 0.537052820 C24 C 0.851719670 0.382543910 0.445045300 C25 C 0.903481130 0.343552820 0.478604000 C26 C 0.919752820 0.398492460 0.330220250 C27 C 0.869851460 0.437238690 0.295147090 C28 C 0.674049640 0.442660930 0.504253490 C29 C 0.590025700 0.241718620 1.074781610 C30 C 0.472199470 0.248165810 1.193070940 C31 C 0.403481560 0.314013580 1.115199440 C32 C 1.187900840 0.405507410 0.641477570 C33 C 1.312959290 0.413441440 0.611128240 C34 C 1.368211600 0.320733770 0.524466110 C35 C 0.788094150 0.109203680 0.532338700 C36 C 0.830811100 0.056109460 0.479488210 C37 C 1.040157080 0.077604700 0.434907280 H1 H 1.284924440 0.231926550 0.481097620 H2 H 0.957326380 0.383910740 0.692117320 H3 H 1.177070880 0.151990770 0.451646950 H4 H 0.723131440 0.210352440 0.628262810 H5 H 0.467502220 0.364421530 0.923460540 H6 H 0.806082990 0.234408900 0.847254210 H7 H 0.556451540 0.406709690 0.722586590 H8 H 0.999166720 0.326202470 0.411159900 H9 H 0.326385240 0.341406500 1.137772360 H10 H 0.661146250 0.213396190 1.061151870 H11 H 1.015459070 0.381860880 0.261075820 H12 H 0.579175130 0.461604150 0.567001780 H13 H 0.706320460 0.484590210 0.368542550 H14 H 0.299843370 0.291313540 1.286319270 H15 H 0.993465530 0.006940330 0.394728540 H16 H 1.136952510 0.062448510 0.395195670 H17 H 0.689744590 0.120612360 0.569662800 H18 H 1.486279690 0.372174720 0.529273780 H19 H 1.443434590 0.289589820 0.478865090 H20 H 1.119372890 0.439014520 0.686920560 N1 N 0.383708390 0.286260080 1.203234470 N2 N 0.743085580 0.457137740 0.391776060 N3 N 1.397402520 0.367260880 0.551397180 N4 N 0.961684130 0.044339160 0.432425830 O1 O 0.920705160 0.454275690 0.197224920 O2 O 0.440537640 0.225968710 1.281477010 O3 O 1.353387870 0.453097620 0.629554130 O4 O 0.771193360 0.021616550 0.470594960 #END data_SH1_00437 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.492 _cell_length_b 24.5818 _cell_length_c 25.022 _cell_angle_alpha 90.0 _cell_angle_beta 95.0316 _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 0.028039790 0.204343520 0.073635000 C2 C -0.001245070 0.257917060 0.098634440 C3 C -0.087816690 0.250921170 0.122385530 C4 C -0.126608990 0.293792860 0.146975760 C5 C -0.081163010 0.345385780 0.149028950 C6 C 0.005987580 0.352730980 0.125213470 C7 C 0.043970810 0.306289280 0.099789130 C8 C -0.051051220 0.166013750 0.085645930 C9 C -0.118311710 0.194644890 0.114435460 C10 C -0.194779540 0.167983440 0.129204280 C11 C -0.207714020 0.111819210 0.116040180 C12 C -0.140310320 0.082737860 0.087070630 C13 C -0.060953470 0.112676030 0.072424990 C14 C 0.040840450 0.209110140 0.013618340 C15 C 0.133823100 0.193517450 0.003451170 C16 C 0.160142200 0.194795370 -0.047634830 C17 C 0.095337650 0.211583130 -0.090759760 C18 C 0.001632690 0.227330440 -0.080830840 C19 C -0.022641220 0.225282500 -0.026297770 C20 C 0.123628110 0.184344300 0.096648850 C21 C 0.184518100 0.178354340 0.054293870 C22 C 0.273477510 0.160898760 0.066027260 C23 C 0.305750120 0.148664770 0.120253180 C24 C 0.244861140 0.154596020 0.163092260 C25 C 0.151774180 0.173112000 0.148622160 C26 C 0.276816440 0.142644420 0.215475810 C27 C 0.369208350 0.124175730 0.230649210 C28 C 0.395084410 0.130867480 0.134413510 C29 C -0.060589870 0.243521260 -0.122884180 C30 C -0.037702340 0.245823380 -0.177407320 C31 C 0.118222440 0.213632290 -0.143228580 C32 C 0.049423140 0.402870910 0.127419910 C33 C 0.012687790 0.449550270 0.152540010 C34 C -0.117290750 0.390151060 0.173388690 C35 C -0.153497240 0.028344900 0.074524660 C36 C -0.232021410 -0.002122730 0.088758970 C37 C -0.283794250 0.082836130 0.129988550 H1 H -0.191575370 0.289599830 0.165119230 H2 H 0.108918720 0.311006060 0.081815330 H3 H -0.246318120 0.188560390 0.150852650 H4 H -0.009961910 0.091656880 0.050804030 H5 H 0.229567740 0.183286840 -0.056334470 H6 H -0.092215090 0.236885810 -0.018129860 H7 H 0.320588380 0.156064450 0.034949000 H8 H 0.105381210 0.177769010 0.180040390 H9 H 0.186419110 0.202617350 -0.154274040 H10 H -0.130501100 0.255319250 -0.115928690 H11 H 0.232064310 0.146922390 0.247659940 H12 H 0.445082760 0.125306460 0.105113720 H13 H 0.489141350 0.106655180 0.195763770 H14 H 0.073215580 0.230965940 -0.221322340 H15 H -0.350133000 0.009114420 0.127457260 H16 H -0.337403930 0.101249910 0.151592150 H17 H -0.103749830 0.006322040 0.052973640 H18 H -0.100011450 0.470775010 0.192651370 H19 H -0.181849280 0.388356200 0.192138420 H20 H 0.114309990 0.408772970 0.109821940 N1 N 0.055854240 0.229583100 -0.183012220 N2 N 0.423590200 0.119662850 0.185754350 N3 N -0.073048300 0.438204700 0.174724400 N4 N -0.294189750 0.030023290 0.117088300 O1 O 0.404839070 0.112482710 0.275238220 O2 O -0.086509660 0.259374250 -0.217493950 O3 O 0.044664510 0.495489080 0.156903000 O4 O -0.250824150 -0.049909350 0.079888280 #END data_SH1_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 14.2644 _cell_length_b 24.7376 _cell_length_c 28.3639 _cell_angle_alpha 90.0 _cell_angle_beta 102.7067 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275391190 1.038825000 0.033672300 C2 C 0.321763770 0.982981870 0.044653720 C3 C 0.425262660 0.987577570 0.055337940 C4 C 0.480979480 0.942432260 0.066180220 C5 C 0.436369680 0.890852230 0.066872760 C6 C 0.332242550 0.885915000 0.056159250 C7 C 0.276787430 0.934698270 0.044961000 C8 C 0.363458300 1.075794500 0.039225500 C9 C 0.450793900 1.044410160 0.052017260 C10 C 0.538054670 1.069485100 0.058758210 C11 C 0.542326420 1.126726520 0.053098260 C12 C 0.454725210 1.158577170 0.040227450 C13 C 0.364622030 1.130227310 0.033524670 C14 C 0.207703850 1.042387540 -0.016376060 C15 C 0.112454700 1.058030290 -0.011908810 C16 C 0.040609990 1.063611070 -0.052311920 C17 C 0.060245930 1.053917220 -0.098823160 C18 C 0.155939930 1.038164440 -0.103598800 C19 C 0.229106730 1.032833700 -0.059925520 C20 C 0.208632690 1.054123910 0.067192610 C21 C 0.113022390 1.065214980 0.039263290 C22 C 0.041875750 1.079671410 0.062086770 C23 C 0.062589210 1.083722750 0.113556720 C24 C 0.158649400 1.072621640 0.141904750 C25 C 0.231056600 1.057555060 0.116128500 C26 C 0.177939660 1.076657020 0.191736090 C27 C 0.106828140 1.091586920 0.218020540 C28 C -0.006644650 1.098170910 0.138529710 C29 C 0.174191810 1.028876610 -0.148815220 C30 C 0.102312900 1.033972620 -0.192678180 C31 C -0.009716940 1.058974370 -0.140909510 C32 C 0.289767740 0.835766810 0.056924050 C33 C 0.343755670 0.786777380 0.067983430 C34 C 0.489234030 0.843844630 0.077600070 C35 C 0.459667730 1.213992880 0.034839300 C36 C 0.548652470 1.242911090 0.041359100 C37 C 0.628645440 1.154195220 0.059481060 H1 H 0.558862680 0.944796670 0.074336620 H2 H 0.199037880 0.931795170 0.036880570 H3 H 0.604700470 1.046833800 0.068381670 H4 H 0.298547560 1.153316290 0.023914620 H5 H -0.031539950 1.075314380 -0.049934770 H6 H 0.300898030 1.021113440 -0.062784060 H7 H -0.030523060 1.088212240 0.041940190 H8 H 0.303110200 1.049132380 0.136672210 H9 H -0.082916810 1.070535480 -0.140734420 H10 H 0.245166260 1.017138690 -0.152768610 H11 H 0.249191990 1.068480170 0.213174740 H12 H -0.080051880 1.107142750 0.120331330 H13 H -0.036300120 1.112263480 0.204962320 H14 H -0.040902870 1.053402650 -0.214822120 H15 H 0.694071430 1.227858970 0.058665620 H16 H 0.697354840 1.133702760 0.069090730 H17 H 0.394899550 1.238074240 0.025266000 H18 H 0.484645220 0.761638650 0.085881130 H19 H 0.567110800 0.843760420 0.086018340 H20 H 0.212331210 0.831645980 0.049006310 N1 N 0.010782370 1.049606520 -0.184185160 N2 N 0.014857150 1.101659100 0.186967980 N3 N 0.445360480 0.795860740 0.077984600 N4 N 0.630526540 1.208072790 0.053927450 O1 O 0.115470320 1.096415380 0.261638540 O2 O 0.110018250 1.026844710 -0.234284230 O3 O 0.314320630 0.740597120 0.069736240 O4 O 0.561736740 1.291381720 0.037588260 #END data_SH1_00439 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.9136 _cell_length_b 9.7179 _cell_length_c 23.9468 _cell_angle_alpha 90.0 _cell_angle_beta 99.1868 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087706070 0.475405660 0.341477200 C2 C 0.063985520 0.585009460 0.348331340 C3 C 0.043063900 0.533164280 0.383263380 C4 C 0.020001050 0.614492490 0.394830100 C5 C 0.016726370 0.750612360 0.372230140 C6 C 0.037697960 0.803494430 0.337040320 C7 C 0.061608110 0.713722630 0.326117560 C8 C 0.078094580 0.355448470 0.376222240 C9 C 0.051704450 0.392599880 0.400345070 C10 C 0.039318450 0.300254790 0.433018450 C11 C 0.052591690 0.167236380 0.443130450 C12 C 0.079153810 0.129120560 0.418990150 C13 C 0.091332420 0.230105890 0.384874070 C14 C 0.088595720 0.437644010 0.279579910 C15 C 0.118365420 0.461716680 0.265982070 C16 C 0.124151180 0.434760540 0.212764490 C17 C 0.100654980 0.382794940 0.170824740 C18 C 0.070637850 0.358305160 0.184204880 C19 C 0.065706040 0.388374710 0.240880000 C20 C 0.120148800 0.523559070 0.361777040 C21 C 0.137686240 0.514330290 0.316313610 C22 C 0.167344560 0.552386890 0.325282910 C23 C 0.180841760 0.601192640 0.379709780 C24 C 0.163331580 0.610758150 0.425669450 C25 C 0.132179600 0.569383520 0.414042140 C26 C 0.176622070 0.658181940 0.478217550 C27 C 0.207584430 0.699825600 0.490587080 C28 C 0.210751500 0.641099970 0.391146770 C29 C 0.048043730 0.307948290 0.143275640 C30 C 0.052522400 0.277430460 0.086656260 C31 C 0.105248600 0.353693550 0.116313460 C32 C 0.034321260 0.935470720 0.315359260 C33 C 0.010671900 1.026297640 0.325763030 C34 C -0.006192030 0.837342850 0.382564580 C35 C 0.091833090 0.000028250 0.429050460 C36 C 0.080033210 -0.101816470 0.462881630 C37 C 0.040999410 0.069775080 0.475855670 H1 H 0.003986250 0.577987570 0.420949860 H2 H 0.077462280 0.751415250 0.299963880 H3 H 0.019502110 0.325628320 0.451624700 H4 H 0.111134940 0.203498330 0.366521920 H5 H 0.146317130 0.451963820 0.201475540 H6 H 0.043460990 0.370759530 0.251627500 H7 H 0.181006080 0.546431580 0.291840400 H8 H 0.118773140 0.575802860 0.447811090 H9 H 0.126886880 0.368830740 0.102666360 H10 H 0.025625080 0.289351960 0.152796700 H11 H 0.163790380 0.665703690 0.512711660 H12 H 0.225450760 0.637368700 0.359424780 H13 H 0.244783680 0.715666830 0.450744330 H14 H 0.086296160 0.283860100 0.037887460 H15 H 0.045306190 -0.125324610 0.508688390 H16 H 0.021276180 0.089365000 0.495467110 H17 H 0.111603700 -0.029374760 0.411282920 H18 H -0.025588480 1.027738230 0.368540320 H19 H -0.022811940 0.806458690 0.408310760 H20 H 0.049806510 0.975830130 0.289122780 N1 N 0.082730810 0.304880980 0.077712910 N2 N 0.222859550 0.686637810 0.442744920 N3 N -0.008733550 0.964915350 0.360751870 N4 N 0.053950290 -0.054566160 0.484670210 O1 O 0.221646070 0.743026600 0.535026250 O2 O 0.034406880 0.232981970 0.047275630 O3 O 0.005500490 1.143973480 0.309002140 O4 O 0.089254660 -0.218231640 0.474575210 #END data_SH1_00440 loop_ _symmetry_equiv_pos_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 9.1769 _cell_length_b 29.6747 _cell_length_c 13.3451 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249993940 0.383586330 0.377941060 C2 C 0.128817760 0.416085310 0.345658980 C3 C 0.175801090 0.462213730 0.358176780 C4 C 0.084122120 0.496776150 0.333761500 C5 C -0.057967010 0.487028450 0.295926350 C6 C -0.106004390 0.440684180 0.283123210 C7 C -0.005295340 0.405497530 0.309932970 C8 C 0.371174860 0.416081970 0.410228700 C9 C 0.324207760 0.462211810 0.397708610 C10 C 0.415895400 0.496771230 0.422133670 C11 C 0.557974380 0.487017740 0.459979370 C12 C 0.605994920 0.440671810 0.472781190 C13 C 0.505278680 0.405488820 0.445962680 C14 C 0.203031940 0.351085250 0.461258290 C15 C 0.221158090 0.304957650 0.428925670 C16 C 0.185598350 0.270394900 0.491955660 C17 C 0.130604110 0.280142800 0.589672200 C18 C 0.112079740 0.326486580 0.622731750 C19 C 0.151119960 0.361673300 0.553493220 C20 C 0.296923690 0.351092630 0.294597450 C21 C 0.278646240 0.304962070 0.326872040 C22 C 0.314112280 0.270403550 0.263806200 C23 C 0.369160930 0.280157950 0.166108760 C24 C 0.387850850 0.326503800 0.133109080 C25 C 0.348910560 0.361686410 0.202385200 C26 C 0.441233460 0.335579450 0.038331080 C27 C 0.480555190 0.301022260 -0.031643530 C28 C 0.406750420 0.246516440 0.099214950 C29 C 0.058742370 0.335556910 0.717524000 C30 C 0.019299350 0.300995540 0.787455780 C31 C 0.092922800 0.246497360 0.656531530 C32 C -0.243844030 0.431614690 0.246431730 C33 C -0.345567400 0.466176170 0.219357370 C34 C -0.155208870 0.520674050 0.270043030 C35 C 0.743823760 0.431596510 0.509485440 C36 C 0.845549260 0.466154720 0.536575970 C37 C 0.655216820 0.520659760 0.485885120 H1 H 0.116789890 0.531711410 0.342466450 H2 H -0.039237250 0.370733210 0.300879720 H3 H 0.383244070 0.531707700 0.413427140 H4 H 0.539201020 0.370722700 0.455011140 H5 H 0.198189140 0.235459750 0.469473420 H6 H 0.138024140 0.396438430 0.576846500 H7 H 0.301399350 0.235466920 0.286243810 H8 H 0.362136290 0.396452390 0.179072850 H9 H 0.103194470 0.211064540 0.638191190 H10 H 0.044550810 0.369930570 0.742866980 H11 H 0.455556780 0.369954370 0.013031230 H12 H 0.396355570 0.211082380 0.117511920 H13 H 0.485503350 0.231815870 -0.040753390 H14 H 0.014117830 0.231788500 0.796482590 H15 H 0.858723730 0.535361330 0.540101160 H16 H 0.628575660 0.556093420 0.478792570 H17 H 0.780635670 0.397221720 0.519299520 H18 H -0.358730150 0.535384000 0.215863270 H19 H -0.128557470 0.556106730 0.277143780 H20 H -0.280670160 0.397241510 0.236613230 N1 N 0.041455060 0.256645650 0.747999560 N2 N 0.458259850 0.256670060 0.007762240 N3 N -0.288212930 0.510526300 0.234634570 N4 N 0.788212090 0.510506550 0.521300360 O1 O 0.528408920 0.304976980 -0.116631020 O2 O -0.028564100 0.304944940 0.872439170 O3 O -0.469159930 0.462226030 0.186451490 O4 O 0.969122930 0.462200970 0.569493510 #END data_SH1_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 23.3362 _cell_length_b 16.8315 _cell_length_c 19.8082 _cell_angle_alpha 90.0 _cell_angle_beta 100.6671 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286861130 0.470086440 0.341331850 C2 C 0.342907590 0.420418650 0.351676820 C3 C 0.374395000 0.434993160 0.296590640 C4 C 0.425833750 0.396617330 0.295738740 C5 C 0.448180800 0.342186780 0.349478200 C6 C 0.416730850 0.327221620 0.405090180 C7 C 0.362748680 0.369159440 0.403613370 C8 C 0.289708140 0.514572320 0.274459840 C9 C 0.341821350 0.492650490 0.249310490 C10 C 0.353014000 0.525515720 0.190043240 C11 C 0.312992780 0.581492430 0.153259950 C12 C 0.260452140 0.603840350 0.178261040 C13 C 0.250671620 0.567512980 0.240941390 C14 C 0.231519090 0.419818230 0.337337290 C15 C 0.199778570 0.443961550 0.389990020 C16 C 0.148876360 0.406712850 0.395649560 C17 C 0.127334570 0.343981240 0.349321650 C18 C 0.159043720 0.319365090 0.296197330 C19 C 0.212442880 0.360493750 0.292402570 C20 C 0.283320630 0.525530760 0.401869010 C21 C 0.231499480 0.508691090 0.429506750 C22 C 0.219790730 0.551418530 0.483994640 C23 C 0.258991240 0.612614650 0.513342530 C24 C 0.311232350 0.629899030 0.485797590 C25 C 0.321573710 0.583194460 0.428357480 C26 C 0.348913050 0.689287110 0.514609210 C27 C 0.339356940 0.736379010 0.571778170 C28 C 0.249307050 0.657681020 0.568521480 C29 C 0.137795620 0.258546940 0.251589300 C30 C 0.084749160 0.216922740 0.254574030 C31 C 0.076069290 0.304247800 0.352693850 C32 C 0.438755410 0.274383720 0.456880170 C33 C 0.492391580 0.232099670 0.459221070 C34 C 0.500004480 0.301717840 0.351189140 C35 C 0.221981800 0.658115140 0.142246610 C36 C 0.230973430 0.694883270 0.079786520 C37 C 0.322134570 0.616588510 0.093020280 H1 H 0.450320030 0.406522420 0.254947490 H2 H 0.338700310 0.358748900 0.444666260 H3 H 0.391842030 0.510048100 0.170067320 H4 H 0.211717740 0.583459600 0.260362560 H5 H 0.124215120 0.423722470 0.434751510 H6 H 0.236681050 0.342938260 0.253113860 H7 H 0.181167630 0.539936910 0.505702500 H8 H 0.360311640 0.595254260 0.407133050 H9 H 0.049668160 0.318676810 0.390622000 H10 H 0.161057690 0.239772800 0.211865840 H11 H 0.387916920 0.702628030 0.494498650 H12 H 0.211521760 0.648858370 0.592268090 H13 H 0.279497220 0.747586190 0.635526630 H14 H 0.019241880 0.216668520 0.311283290 H15 H 0.290788900 0.694477890 0.015394940 H16 H 0.360089130 0.603411540 0.070690730 H17 H 0.182749860 0.675154660 0.160408880 H18 H 0.557989990 0.221463330 0.403221190 H19 H 0.526262560 0.309246450 0.311882890 H20 H 0.415693340 0.262820370 0.498510330 N1 N 0.056831480 0.245450750 0.308436240 N2 N 0.286931110 0.714874010 0.595107920 N3 N 0.519992560 0.250846400 0.402378770 N4 N 0.283748870 0.669071890 0.059483960 O1 O 0.369356050 0.789958890 0.601254460 O2 O 0.061915220 0.162709420 0.218227660 O3 O 0.515931780 0.184392140 0.502024550 O4 O 0.200268800 0.743207660 0.043854540 #END data_SH1_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 16.5347 _cell_length_b 23.013 _cell_length_c 26.0675 _cell_angle_alpha 90.0 _cell_angle_beta 56.2887 _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 0.066088130 0.847271240 0.020694470 C2 C 0.060337500 0.780717480 0.023271060 C3 C 0.108460470 0.757902530 0.051292980 C4 C 0.111911690 0.699293170 0.058167370 C5 C 0.067789820 0.660873650 0.037532040 C6 C 0.019223140 0.683521790 0.009288260 C7 C 0.017595030 0.745601070 0.003115330 C8 C 0.122632070 0.860020390 0.050234040 C9 C 0.146599920 0.806462380 0.067807100 C10 C 0.197170990 0.807852020 0.095087320 C11 C 0.226063590 0.862414340 0.106078740 C12 C 0.202198630 0.916496090 0.088515600 C13 C 0.148830350 0.912670100 0.059917180 C14 C 0.115256410 0.871622160 -0.044847640 C15 C 0.050273400 0.910772680 -0.048462870 C16 C 0.079673900 0.937443120 -0.102983020 C17 C 0.174744550 0.926400410 -0.156179420 C18 C 0.240547230 0.887051980 -0.152886380 C19 C 0.206077640 0.860049870 -0.094375150 C20 C -0.033892850 0.876714310 0.054123540 C21 C -0.041057300 0.913889220 0.012140030 C22 C -0.124504580 0.944409740 0.032497970 C23 C -0.204317580 0.939325590 0.095335510 C24 C -0.197633750 0.901995820 0.137856910 C25 C -0.108140430 0.870775760 0.114125300 C26 C -0.275364700 0.897378060 0.198620440 C27 C -0.364994620 0.928098190 0.223073070 C28 C -0.290474730 0.969194420 0.118411980 C29 C 0.332471450 0.876662390 -0.204678900 C30 C 0.368049950 0.903121990 -0.263295640 C31 C 0.208289550 0.952204710 -0.212511840 C32 C -0.023266040 0.645932780 -0.010544450 C33 C -0.022382070 0.584039910 -0.004795910 C34 C 0.069107390 0.601204980 0.043327950 C35 C 0.230520460 0.969105100 0.099373490 C36 C 0.283662770 0.973779000 0.127774020 C37 C 0.277346310 0.866381130 0.133523290 H1 H 0.147609360 0.681060720 0.079064830 H2 H -0.018304550 0.763273930 -0.017835350 H3 H 0.216071450 0.768244710 0.108722100 H4 H 0.130392700 0.952552700 0.046506480 H5 H 0.032252850 0.967030580 -0.106913540 H6 H 0.254145130 0.830572360 -0.091049250 H7 H -0.131725220 0.972625100 0.001892790 H8 H -0.101835710 0.842734280 0.145170260 H9 H 0.164186690 0.982081640 -0.219144510 H10 H 0.382014150 0.847455450 -0.202722080 H11 H -0.271144640 0.869714670 0.230647210 H12 H -0.301789990 0.997943990 0.090016380 H13 H -0.427229950 0.985616750 0.194240740 H14 H 0.322047140 0.960111940 -0.302877710 H15 H 0.341142520 0.920798040 0.163431770 H16 H 0.298191710 0.828330460 0.148066570 H17 H 0.213127510 1.009608650 0.086479610 H18 H 0.028326540 0.522439970 0.027933290 H19 H 0.103646080 0.580591970 0.063802440 H20 H -0.059598480 0.662338520 -0.031624200 N1 N 0.298081010 0.941023500 -0.261798410 N2 N -0.364387300 0.963582580 0.177733590 N3 N 0.027013810 0.566090120 0.023502870 N4 N 0.303582250 0.918300770 0.143311300 O1 O -0.437965260 0.927416540 0.275489090 O2 O 0.447193170 0.897256720 -0.311806170 O3 O -0.057217900 0.546873110 -0.020509020 O4 O 0.312332570 1.017485210 0.139571550 #END data_SH1_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 26.7841 _cell_length_b 11.5326 _cell_length_c 25.5874 _cell_angle_alpha 90.0 _cell_angle_beta 64.351 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072428460 0.430701770 0.850370950 C2 C 0.110606430 0.536855150 0.830656240 C3 C 0.147371360 0.528368160 0.769610000 C4 C 0.185016620 0.614222850 0.743028460 C5 C 0.187769530 0.712057310 0.775884350 C6 C 0.150897540 0.721194260 0.837342030 C7 C 0.111982200 0.628438810 0.863289720 C8 C 0.091320020 0.360699440 0.794066790 C9 C 0.135559260 0.420506120 0.747204070 C10 C 0.158608120 0.373092950 0.692939040 C11 C 0.138737050 0.264405290 0.682894040 C12 C 0.094224580 0.203711790 0.729850470 C13 C 0.071350250 0.257329920 0.786208620 C14 C 0.077077670 0.363278050 0.899742450 C15 C 0.023712440 0.356812810 0.949302140 C16 C 0.018475880 0.300272900 0.998324750 C17 C 0.065943820 0.247784240 1.000230650 C18 C 0.119786550 0.253933560 0.950515340 C19 C 0.123101070 0.314506830 0.899919670 C20 C 0.010707580 0.462006100 0.877022120 C21 C -0.016927990 0.417271080 0.935390560 C22 C -0.072379340 0.435434560 0.967226580 C23 C -0.102726180 0.498729320 0.942502570 C24 C -0.075191000 0.544011650 0.883782860 C25 C -0.016722210 0.522504520 0.852059210 C26 C -0.104967640 0.605209980 0.860254030 C27 C -0.163163510 0.627484760 0.891152940 C28 C -0.158891590 0.519686900 0.972749780 C29 C 0.165493380 0.202795530 0.952813700 C30 C 0.163006040 0.142165560 1.002774410 C31 C 0.063032060 0.189468610 1.048696380 C32 C 0.153911390 0.816307320 0.868763560 C33 C 0.192360250 0.909447330 0.843700470 C34 C 0.225056720 0.801433010 0.751215690 C35 C 0.075284350 0.098498520 0.719653580 C36 C 0.097530740 0.043796500 0.663873960 C37 C 0.160538630 0.212443640 0.628863330 H1 H 0.213092760 0.609912860 0.697235390 H2 H 0.084154820 0.633777680 0.909074820 H3 H 0.191879800 0.416267670 0.657006640 H4 H 0.038128030 0.213323280 0.821749990 H5 H -0.021140950 0.294192330 1.036133720 H6 H 0.162917830 0.319983910 0.862430600 H7 H -0.094107540 0.402742910 1.011158280 H8 H 0.004504500 0.555609540 0.808204660 H9 H 0.024625570 0.180650590 1.087649520 H10 H 0.205754770 0.206863720 0.916049550 H11 H -0.084872280 0.639285690 0.816589600 H12 H -0.182703280 0.489178500 1.016701390 H13 H -0.227528770 0.594470830 0.970885980 H14 H 0.105849330 0.098364210 1.084965470 H15 H 0.157254120 0.072709070 0.580940670 H16 H 0.193772580 0.251515480 0.591442490 H17 H 0.042174530 0.052613020 0.754300770 H18 H 0.254179510 0.957505510 0.764742280 H19 H 0.254047930 0.801773810 0.705749200 H20 H 0.126657900 0.823957370 0.914526830 N1 N 0.108361940 0.140900970 1.049281450 N2 N -0.186397370 0.579515040 0.948413270 N3 N 0.226737410 0.892436160 0.783168030 N4 N 0.141036160 0.110145000 0.620656930 O1 O -0.193535170 0.680041160 0.874949960 O2 O 0.200318210 0.094014820 1.009734050 O3 O 0.198732430 0.997061950 0.866982740 O4 O 0.084225180 -0.048216110 0.649839740 #END data_SH1_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 8.4545 _cell_length_b 12.3839 _cell_length_c 32.5878 _cell_angle_alpha 90.0 _cell_angle_beta 69.9408 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.517551580 0.174598050 0.397489030 C2 C 0.435463450 0.243169900 0.371092430 C3 C 0.545114970 0.250186350 0.326056870 C4 C 0.496236290 0.307778560 0.296699400 C5 C 0.336589000 0.360814780 0.310785480 C6 C 0.225557480 0.354106710 0.356060310 C7 C 0.282922290 0.292426070 0.385692330 C8 C 0.685774370 0.143214720 0.362719010 C9 C 0.698383820 0.188974660 0.320928800 C10 C 0.838873890 0.170932790 0.285235570 C11 C 0.972685090 0.106751070 0.289503420 C12 C 0.960878580 0.060433700 0.331460670 C13 C 0.810251160 0.081849820 0.368053650 C14 C 0.538101100 0.235044000 0.436430890 C15 C 0.452218740 0.178034520 0.476604780 C16 C 0.454522410 0.218073510 0.515454270 C17 C 0.542111420 0.316304830 0.516074840 C18 C 0.628843550 0.374120950 0.475769790 C19 C 0.622612500 0.328560000 0.435711510 C20 C 0.410823000 0.076966410 0.419713980 C21 C 0.374276550 0.081240090 0.466368720 C22 C 0.280270390 0.001684020 0.492572110 C23 C 0.218585570 -0.085408300 0.473596260 C24 C 0.254866400 -0.090248880 0.426666000 C25 C 0.354460290 -0.004459250 0.400496630 C26 C 0.194496520 -0.174948060 0.408622780 C27 C 0.095189200 -0.261035420 0.434134170 C28 C 0.122847040 -0.168051470 0.498554620 C29 C 0.713308070 0.469185400 0.476734320 C30 C 0.720888450 0.515768820 0.516274210 C31 C 0.548581080 0.360480210 0.554443060 C32 C 0.071211390 0.405785580 0.369362050 C33 C 0.011977130 0.467530350 0.340353810 C34 C 0.280766340 0.420185430 0.282484100 C35 C 1.091188100 -0.001612810 0.335236550 C36 C 1.242033670 -0.023800720 0.299196900 C37 C 1.117697600 0.085893860 0.254481640 H1 H 0.576271430 0.314295420 0.262692650 H2 H 0.201787400 0.286527010 0.419581620 H3 H 0.851436200 0.204383790 0.253484660 H4 H 0.799231190 0.047974170 0.399600530 H5 H 0.391004630 0.176803180 0.546081780 H6 H 0.686559890 0.370567510 0.405332100 H7 H 0.251060360 0.003018800 0.527704680 H8 H 0.382790470 -0.006732960 0.365435910 H9 H 0.487577570 0.322845570 0.585953450 H10 H 0.778274550 0.512841630 0.446921470 H11 H 0.220774630 -0.179317940 0.373731970 H12 H 0.089804910 -0.170920330 0.533740940 H13 H -0.003607010 -0.309167550 0.498361100 H14 H 0.636006760 0.484788490 0.582315520 H15 H 1.347364600 0.010373110 0.233611910 H16 H 1.137141180 0.117158550 0.222055980 H17 H 1.083666170 -0.036458940 0.366314980 H18 H 0.090104790 0.512565380 0.275677800 H19 H 0.355245140 0.429467340 0.248217070 H20 H -0.012380440 0.401301790 0.402983150 N1 N 0.631932860 0.453010130 0.554060000 N2 N 0.066445440 -0.248979870 0.479830290 N3 N 0.129979570 0.469249740 0.296633100 N4 N 1.241585030 0.025223300 0.259438920 O1 O 0.035501570 -0.339370470 0.421892610 O2 O 0.791038050 0.598629430 0.521077400 O3 O -0.120882240 0.516256190 0.348344580 O4 O 1.364419630 -0.077030730 0.298646350 #END data_SH1_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 19.6247 _cell_length_b 15.4273 _cell_length_c 39.2641 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.929022810 0.639634110 0.877147930 C2 C 0.894651290 0.574487740 0.901136970 C3 C 0.908885600 0.486855800 0.890277200 C4 C 0.883031920 0.418394550 0.908159680 C5 C 0.841981700 0.433994610 0.937553410 C6 C 0.827442420 0.522018120 0.948636360 C7 C 0.855889500 0.591878440 0.928921690 C8 C 0.964398900 0.579846050 0.851432200 C9 C 0.951598100 0.490136540 0.859842670 C10 C 0.978520100 0.425730010 0.840122340 C11 C 1.019260900 0.447615770 0.811244360 C12 C 1.032361110 0.537763940 0.802623270 C13 C 1.002826600 0.603169990 0.824208440 C14 C 0.878755880 0.703018910 0.860586120 C15 C 0.897316480 0.791331930 0.868584500 C16 C 0.859122310 0.858457590 0.856324310 C17 C 0.800940670 0.840788830 0.835619300 C18 C 0.781953720 0.752068410 0.827461680 C19 C 0.823858440 0.683675190 0.841006160 C20 C 0.978282320 0.701183200 0.895445840 C21 C 0.958258560 0.790207960 0.889931350 C22 C 0.995361230 0.855947050 0.904047790 C23 C 1.053858300 0.836129190 0.924222890 C24 C 1.074319960 0.746682770 0.929882810 C25 C 1.033527790 0.679812280 0.914447650 C26 C 1.131054820 0.728201160 0.949468040 C27 C 1.172269120 0.793861590 0.965034260 C28 C 1.093248270 0.900063200 0.939119980 C29 C 0.725511570 0.735670260 0.807385100 C30 C 0.683197770 0.802868740 0.793680610 C31 C 0.760487800 0.906193620 0.822529170 C32 C 0.787621280 0.536408550 0.977137320 C33 C 0.758870490 0.467727660 0.997075020 C34 C 0.814507580 0.367173140 0.956597120 C35 C 1.071892700 0.558252030 0.774601530 C36 C 1.101706810 0.494069340 0.752825070 C37 C 1.047767030 0.385095400 0.790408910 H1 H 0.892972890 0.351962330 0.900532520 H2 H 0.845587820 0.657953730 0.936808100 H3 H 0.969666360 0.357852880 0.845893910 H4 H 1.012047510 0.670747810 0.818170740 H5 H 0.871978980 0.925364050 0.861963510 H6 H 0.810473430 0.617104860 0.835191140 H7 H 0.981393750 0.923347350 0.900290930 H8 H 1.048022760 0.612730820 0.918389410 H9 H 0.770868850 0.974102210 0.827313370 H10 H 0.710942100 0.669874590 0.801161000 H11 H 1.146722070 0.661849270 0.953838770 H12 H 1.081740120 0.968374180 0.936244310 H13 H 1.176567850 0.926789610 0.968799880 H14 H 0.676699850 0.935997730 0.793641220 H15 H 1.106562490 0.361329500 0.748282610 H16 H 1.040645820 0.316395510 0.794931080 H17 H 1.081952850 0.625141360 0.767962030 H18 H 0.756147540 0.334403820 0.997934690 H19 H 0.822725310 0.299651910 0.950191040 H20 H 0.776494400 0.601668370 0.985603990 N1 N 0.706046260 0.887687030 0.803119700 N2 N 1.148014090 0.879545850 0.957981050 N3 N 0.776063410 0.383742940 0.984136470 N4 N 1.085891370 0.407548730 0.763407440 O1 O 1.223072990 0.785330390 0.982709230 O2 O 0.632513850 0.796206160 0.775798350 O3 O 0.723232500 0.472591930 1.022521090 O4 O 1.137210860 0.504398060 0.727587860 #END data_SH1_00446 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.323 _cell_length_b 15.7354 _cell_length_c 28.9346 _cell_angle_alpha 90.0 _cell_angle_beta 56.344 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196407130 0.473165360 0.089990590 C2 C 0.207127250 0.531943910 0.127381130 C3 C 0.200211170 0.619784760 0.116296760 C4 C 0.207858410 0.683044900 0.145161010 C5 C 0.222689600 0.661820760 0.186213820 C6 C 0.229719460 0.573551870 0.197596730 C7 C 0.221181690 0.509297370 0.166056260 C8 C 0.182634460 0.536820450 0.056374200 C9 C 0.185208430 0.622770890 0.072819520 C10 C 0.174316270 0.689719210 0.047966600 C11 C 0.160411180 0.674208370 0.005776620 C12 C 0.157741590 0.587872130 -0.010990440 C13 C 0.169583160 0.519567680 0.016465440 C14 C 0.263970760 0.414559040 0.053671640 C15 C 0.240539090 0.326649570 0.064367230 C16 C 0.292129130 0.263521890 0.036317120 C17 C 0.369096890 0.284955170 -0.003509880 C18 C 0.393091400 0.373294800 -0.014495130 C19 C 0.336556400 0.437402640 0.016159890 C20 C 0.131890230 0.409336660 0.122550200 C21 C 0.159662070 0.323451420 0.106545470 C22 C 0.111323340 0.256369830 0.130610940 C23 C 0.033436390 0.271675220 0.171553220 C24 C 0.005078700 0.357943260 0.187869490 C25 C 0.058303170 0.426395870 0.161269810 C26 C -0.070456880 0.372061570 0.227569150 C27 C -0.124261040 0.304765040 0.254495780 C28 C -0.017970170 0.206200420 0.197259290 C29 C 0.467770930 0.393359940 -0.053154420 C30 C 0.524829270 0.330451790 -0.084057660 C31 C 0.423668870 0.223676170 -0.033094950 C32 C 0.244096660 0.553691360 0.237438150 C33 C 0.252769920 0.616748000 0.269236630 C34 C 0.230951120 0.723242280 0.216647530 C35 C 0.144228310 0.573552840 -0.051891210 C36 C 0.132316120 0.640700800 -0.079680670 C37 C 0.149001260 0.739540500 -0.020757480 H1 H 0.202915900 0.749512310 0.137619680 H2 H 0.226239280 0.443126000 0.173985260 H3 H 0.175969250 0.754872560 0.059567290 H4 H 0.167795830 0.454760960 0.004500620 H5 H 0.275974110 0.197005760 0.043590030 H6 H 0.353413590 0.503625690 0.008519390 H7 H 0.130767010 0.191262290 0.119318710 H8 H 0.038168850 0.491154650 0.172910470 H9 H 0.410815860 0.156352860 -0.027565030 H10 H 0.486216550 0.458908330 -0.061644000 H11 H -0.092141940 0.436021040 0.240011990 H12 H -0.001780630 0.140025610 0.187651710 H13 H -0.128177930 0.174109620 0.254267470 H14 H 0.535261980 0.200365860 -0.091795560 H15 H 0.127741610 0.771334520 -0.079525690 H16 H 0.150031620 0.805752010 -0.010895180 H17 H 0.142127860 0.509541330 -0.064677750 H18 H 0.250855470 0.746853310 0.277109300 H19 H 0.226592410 0.790525430 0.210898490 H20 H 0.249429370 0.488198790 0.246233310 N1 N 0.495664120 0.245667410 -0.070317260 N2 N -0.090921140 0.222453820 0.235647270 N3 N 0.244886920 0.701447820 0.255012200 N4 N 0.136026350 0.723093250 -0.060304110 O1 O -0.191793270 0.309544270 0.289853630 O2 O 0.591990010 0.340561660 -0.118952480 O3 O 0.265460170 0.606817690 0.305206530 O4 O 0.120009930 0.635742420 -0.116112850 #END data_SH1_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 13.877 _cell_length_b 17.376 _cell_length_c 19.5082 _cell_angle_alpha 90.0 _cell_angle_beta 40.302 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444897230 0.148762330 0.204440430 C2 C 0.506258920 0.197126390 0.111753260 C3 C 0.653631340 0.171029210 0.013170640 C4 C 0.729132130 0.206374880 -0.079799320 C5 C 0.661624030 0.269075670 -0.078865470 C6 C 0.513329220 0.295654770 0.020051990 C7 C 0.438487070 0.256477400 0.115809430 C8 C 0.572963370 0.092268250 0.148257840 C9 C 0.694473030 0.106817840 0.035522420 C10 C 0.820431930 0.062825040 -0.029829680 C11 C 0.831111140 0.002570980 0.013905270 C12 C 0.709262420 -0.012407080 0.127294490 C13 C 0.579009070 0.035572990 0.192717570 C14 C 0.403283500 0.196838450 0.290107190 C15 C 0.248228040 0.185577450 0.391398430 C16 C 0.187670920 0.223211290 0.479051650 C17 C 0.278376010 0.273567590 0.469894270 C18 C 0.434525910 0.285179800 0.368206940 C19 C 0.492942310 0.244197820 0.278286360 C20 C 0.297065740 0.108824810 0.267637140 C21 C 0.183185480 0.131685820 0.377638710 C22 C 0.042258770 0.102734990 0.448292830 C23 C 0.008410320 0.049917090 0.412788910 C24 C 0.122456160 0.026644250 0.302196950 C25 C 0.269162800 0.058784450 0.230952410 C26 C 0.088488600 -0.024536400 0.268638900 C27 C -0.056841640 -0.057117700 0.338355570 C28 C -0.132287040 0.018846530 0.480823590 C29 C 0.521393040 0.334071860 0.360208490 C30 C 0.465240050 0.375347830 0.448788850 C31 C 0.222936680 0.313091110 0.555965810 C32 C 0.448975460 0.356434980 0.020074500 C33 C 0.521720270 0.396130790 -0.074402670 C34 C 0.732931160 0.306946310 -0.170570480 C35 C 0.720741950 -0.070909350 0.168834280 C36 C 0.849454360 -0.119247180 0.104994900 C37 C 0.955925930 -0.043710230 -0.048508850 H1 H 0.839942780 0.187871730 -0.154899390 H2 H 0.327817830 0.275508260 0.190324380 H3 H 0.913259420 0.072580580 -0.114770720 H4 H 0.487030220 0.025247040 0.277460440 H5 H 0.071515760 0.215745360 0.556034880 H6 H 0.609155840 0.252152130 0.201808500 H7 H -0.045265920 0.118989790 0.531331480 H8 H 0.355634310 0.042079080 0.148188830 H9 H 0.107972730 0.307867620 0.634648380 H10 H 0.637736310 0.343113320 0.284897900 H11 H 0.172551450 -0.042231440 0.186501030 H12 H -0.223902270 0.032984190 0.564442310 H13 H -0.264364280 -0.053181000 0.495628380 H14 H 0.269284880 0.388818610 0.608515400 H15 H 1.054790650 -0.133599320 -0.051537240 H16 H 1.051865690 -0.036614090 -0.133681240 H17 H 0.630696090 -0.082535500 0.253115170 H18 H 0.719808550 0.393172980 -0.234904210 H19 H 0.843534470 0.290983680 -0.247716150 H20 H 0.338654390 0.376665580 0.093259830 N1 N 0.310826110 0.360094420 0.545050140 N2 N -0.160993160 -0.030712970 0.445244460 N3 N 0.666762300 0.365767920 -0.167351000 N4 N 0.962932520 -0.099986670 -0.005228210 O1 O -0.099494090 -0.102480960 0.317844820 O2 O 0.530924930 0.419726350 0.451193330 O3 O 0.476201430 0.450104020 -0.083962550 O4 O 0.871944040 -0.172219570 0.132659110 #END data_SH1_00448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.2747 _cell_length_b 12.5416 _cell_length_c 15.0962 _cell_angle_alpha 56.3026 _cell_angle_beta 61.966 _cell_angle_gamma 43.9871 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234748560 0.451911700 0.671171130 C2 C 0.290202270 0.272869960 0.747782260 C3 C 0.233888400 0.218996770 0.767864580 C4 C 0.269923630 0.062605930 0.834287250 C5 C 0.363298620 -0.046852780 0.883562760 C6 C 0.420394260 0.006505490 0.863721570 C7 C 0.379170650 0.172454460 0.793107180 C8 C 0.140762380 0.494514670 0.649657810 C9 C 0.142385440 0.354713330 0.707774250 C10 C 0.065366240 0.366007330 0.699948370 C11 C -0.016454440 0.516408930 0.634153140 C12 C -0.018599890 0.657628270 0.575427620 C13 C 0.064345900 0.639397640 0.586387220 C14 C 0.200986550 0.565108390 0.718359640 C15 C 0.248945120 0.644431510 0.650307120 C16 C 0.229329680 0.750985760 0.677567400 C17 C 0.161327380 0.783314030 0.773441200 C18 C 0.112773550 0.703937130 0.842322600 C19 C 0.135977910 0.592709570 0.810032500 C20 C 0.307071580 0.475116640 0.568887970 C21 C 0.313907880 0.589321990 0.558782340 C22 C 0.374562300 0.627782520 0.472958180 C23 C 0.430967060 0.554565860 0.393597530 C24 C 0.424463160 0.439519760 0.403233090 C25 C 0.359476090 0.403118190 0.495142620 C26 C 0.479420140 0.369289890 0.325927420 C27 C 0.544485810 0.403993300 0.233928360 C28 C 0.493527540 0.589012440 0.305135970 C29 C 0.047030690 0.736115400 0.934993960 C30 C 0.023019110 0.846396170 0.968442840 C31 C 0.138716710 0.890033810 0.804893600 C32 C 0.510737070 -0.100480310 0.911858240 C33 C 0.552951890 -0.266039270 0.982356610 C34 C 0.403295440 -0.206393280 0.951468610 C35 C -0.098194050 0.802710980 0.511922730 C36 C -0.181394490 0.823179130 0.500026700 C37 C -0.096355690 0.534709500 0.623301050 H1 H 0.229070780 0.019140590 0.850677430 H2 H 0.420715370 0.214387620 0.777372640 H3 H 0.064797270 0.262796350 0.742779720 H4 H 0.064027330 0.743416380 0.543187600 H5 H 0.264378080 0.812139310 0.627829880 H6 H 0.100481420 0.532373620 0.860415130 H7 H 0.381016380 0.713192190 0.463506420 H8 H 0.353672240 0.317607930 0.503653960 H9 H 0.171417960 0.954477850 0.758441070 H10 H 0.010489880 0.677692400 0.986815190 H11 H 0.475121850 0.283512760 0.332337060 H12 H 0.502917900 0.673221180 0.291556990 H13 H 0.591378700 0.544240870 0.167193140 H14 H 0.058333140 0.996495660 0.917924550 H15 H -0.230553620 0.689951650 0.553369510 H16 H -0.100936250 0.435962760 0.664128020 H17 H -0.100522700 0.908546830 0.467882490 H18 H 0.520034120 -0.423357150 1.046362030 H19 H 0.365858680 -0.256406120 0.970715500 H20 H 0.553825710 -0.062003010 0.897624830 N1 N 0.074452160 0.918152330 0.895499020 N2 N 0.545728730 0.518314910 0.231726470 N3 N 0.491300250 -0.306698130 0.996730390 N4 N -0.172329390 0.677633660 0.560838620 O1 O 0.596251150 0.349790940 0.161070050 O2 O -0.033424130 0.883994670 1.048004680 O3 O 0.631483850 -0.370752630 1.029059010 O4 O -0.255244050 0.944483660 0.446641370 #END data_SH1_00449 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.4972 _cell_length_b 23.0145 _cell_length_c 12.4434 _cell_angle_alpha 90.0 _cell_angle_beta 31.8177 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307597410 0.920679630 0.618791690 C2 C 0.313584960 0.987091240 0.600870570 C3 C 0.419249420 1.007347730 0.463143650 C4 C 0.442118820 1.065405740 0.425023550 C5 C 0.361145460 1.105788410 0.521921370 C6 C 0.254616820 1.085719610 0.660715130 C7 C 0.234607620 1.024122150 0.695728930 C8 C 0.421117990 0.905180250 0.476604080 C9 C 0.485097930 0.957190780 0.387040390 C10 C 0.589326900 0.953276410 0.254886290 C11 C 0.634437360 0.897619020 0.206049930 C12 C 0.570527440 0.845083060 0.295607060 C13 C 0.461144520 0.851558840 0.433941340 C14 C 0.217566810 0.899334540 0.838080550 C15 C 0.144452110 0.861632960 0.897767640 C16 C 0.057985980 0.837680810 1.088262470 C17 C 0.040447130 0.850117540 1.227464170 C18 C 0.113700600 0.888020840 1.168449620 C19 C 0.203560780 0.912160930 0.966058990 C20 C 0.278108630 0.891123310 0.559609920 C21 C 0.181521580 0.856606570 0.727253170 C22 C 0.140852970 0.826444680 0.707070680 C23 C 0.194274660 0.829266380 0.519803520 C24 C 0.291522770 0.863914800 0.350415140 C25 C 0.331094930 0.894864320 0.379415790 C26 C 0.342626130 0.866355240 0.169715510 C27 C 0.304451960 0.835864900 0.138017150 C28 C 0.156666860 0.799644220 0.490993930 C29 C 0.095982380 0.899779740 1.304426810 C30 C 0.007014540 0.876167450 1.506445350 C31 C -0.045706250 0.827061870 1.422067330 C32 C 0.176774960 1.125196000 0.753776990 C33 C 0.195184050 1.186645850 0.720830120 C34 C 0.379859320 1.165006560 0.488929230 C35 C 0.614999910 0.791394460 0.247268420 C36 C 0.723681530 0.784087760 0.109959540 C37 C 0.739444200 0.891108560 0.073308390 H1 H 0.520850030 1.081731950 0.322212550 H2 H 0.155626240 1.008361550 0.798761520 H3 H 0.639077680 0.991680280 0.185555630 H4 H 0.412270610 0.812858450 0.502204580 H5 H 0.001880110 0.809228360 1.136823510 H6 H 0.259030930 0.940527510 0.919384020 H7 H 0.068431610 0.800204940 0.830683930 H8 H 0.403529580 0.920921130 0.254744810 H9 H -0.104224720 0.798419410 1.478762630 H10 H 0.150021950 0.927930060 1.262019580 H11 H 0.415053200 0.892014490 0.042705600 H12 H 0.084827810 0.772815110 0.608926700 H13 H 0.180423260 0.781258230 0.293436990 H14 H -0.123560960 0.822427600 1.692095790 H15 H 0.856776980 0.833847280 -0.067265310 H16 H 0.792774780 0.927869130 -0.000313680 H17 H 0.568128120 0.752024570 0.313080860 H18 H 0.316595600 1.245307670 0.557104420 H19 H 0.456835680 1.183755930 0.387976330 H20 H 0.097232660 1.110716170 0.857328820 N1 N -0.060236620 0.839502250 1.549837640 N2 N 0.208544700 0.803092980 0.313194420 N3 N 0.302181030 1.202004670 0.582161400 N4 N 0.779790050 0.838209310 0.030102220 O1 O 0.342577440 0.834780520 -0.013698550 O2 O -0.016581710 0.883447090 1.638692780 O3 O 0.133077970 1.225318750 0.793962900 O4 O 0.771244640 0.739227570 0.056327370 #END data_SH1_00450 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.7509 _cell_length_b 11.8524 _cell_length_c 25.7453 _cell_angle_alpha 90.0 _cell_angle_beta 80.0017 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.277914910 0.659822140 0.845855640 C2 C 0.215815670 0.713304860 0.860069620 C3 C 0.214115190 0.790631380 0.903689620 C4 C 0.162754570 0.847743530 0.922791020 C5 C 0.110943960 0.830534670 0.899430630 C6 C 0.112322950 0.752844430 0.855515510 C7 C 0.167521800 0.694757050 0.836854590 C8 C 0.311487970 0.714862070 0.886015940 C9 C 0.272699550 0.791590810 0.919575240 C10 C 0.293724070 0.849890400 0.958302390 C11 C 0.354090820 0.834526390 0.965352560 C12 C 0.393389980 0.757442790 0.931725690 C13 C 0.369075510 0.698034410 0.891514580 C14 C 0.276883690 0.530589430 0.848891070 C15 C 0.303028910 0.482636750 0.798572280 C16 C 0.306614730 0.368207650 0.792523170 C17 C 0.284427790 0.296583410 0.836126960 C18 C 0.258058660 0.344245460 0.886890400 C19 C 0.255331520 0.465298430 0.891209090 C20 C 0.307461070 0.680542190 0.788437860 C21 C 0.321750560 0.574457880 0.761554010 C22 C 0.348466910 0.573478290 0.709764680 C23 C 0.362115310 0.677663650 0.682483350 C24 C 0.347865910 0.784760620 0.709284280 C25 C 0.319745530 0.781200320 0.763848840 C26 C 0.361268320 0.885181540 0.682494020 C27 C 0.389237690 0.890411980 0.628199160 C28 C 0.389118780 0.681652070 0.630072180 C29 C 0.236709320 0.274122760 0.928866610 C30 C 0.239030040 0.153487690 0.925322470 C31 C 0.286922110 0.180248520 0.832234730 C32 C 0.061892510 0.736786490 0.833181730 C33 C 0.006567850 0.793819060 0.851213140 C34 C 0.057790300 0.886069110 0.917174600 C35 C 0.451780990 0.743190890 0.938884800 C36 C 0.476768210 0.801560080 0.978682430 C37 C 0.377710800 0.891329350 1.003907290 H1 H 0.160316090 0.906286850 0.955514910 H2 H 0.169381990 0.636497850 0.804134050 H3 H 0.265499930 0.908021490 0.984030300 H4 H 0.397726730 0.640193400 0.866066490 H5 H 0.326045220 0.330084640 0.755141110 H6 H 0.235810330 0.502350820 0.928764770 H7 H 0.359656750 0.494940180 0.688676950 H8 H 0.308798820 0.860244740 0.784476650 H9 H 0.305816560 0.137571220 0.795939030 H10 H 0.217004590 0.308736780 0.966816820 H11 H 0.350849400 0.965356360 0.702073500 H12 H 0.401281080 0.606005470 0.607066090 H13 H 0.421215150 0.783009800 0.566997100 H14 H 0.267713820 0.029786150 0.870700080 H15 H 0.451592390 0.917192250 1.037994410 H16 H 0.351641380 0.950319490 1.030699330 H17 H 0.481400970 0.686025220 0.914071890 H18 H -0.029005260 0.909285340 0.907705330 H19 H 0.052758450 0.945405230 0.949669940 H20 H 0.062442580 0.679159320 0.800480750 N1 N 0.265708390 0.114915780 0.873906760 N2 N 0.401437950 0.780881300 0.605390020 N3 N 0.009741810 0.868246030 0.894454570 N4 N 0.434666850 0.875247370 1.009646670 O1 O 0.403086310 0.973471010 0.600676490 O2 O 0.221708180 0.083627830 0.959455860 O3 O -0.040485910 0.786409030 0.834683700 O4 O 0.527284350 0.795759320 0.988603880 #END data_SH1_00451 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.4486 _cell_length_b 8.7575 _cell_length_c 24.4807 _cell_angle_alpha 90.0 _cell_angle_beta 92.1855 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756048130 0.208616560 0.766787580 C2 C 0.754321110 0.264084700 0.826135070 C3 C 0.692754760 0.242635610 0.846859830 C4 C 0.680875710 0.284620210 0.899186120 C5 C 0.729558140 0.349635040 0.933132290 C6 C 0.791639080 0.371561270 0.912553870 C7 C 0.801745080 0.325432880 0.857147100 C8 C 0.688897480 0.153213050 0.755839070 C9 C 0.652694710 0.174735890 0.803816590 C10 C 0.591320500 0.132821480 0.802960750 C11 C 0.563302560 0.067806860 0.754490880 C12 C 0.599449620 0.045803040 0.706046550 C13 C 0.663918610 0.091860070 0.709053040 C14 C 0.775929370 0.332967110 0.726917250 C15 C 0.830480510 0.284727660 0.698666110 C16 C 0.856098240 0.378814400 0.661081980 C17 C 0.828675330 0.524639170 0.649949470 C18 C 0.773765840 0.573955440 0.678222500 C19 C 0.748575560 0.470614920 0.717442690 C20 C 0.805055960 0.084199510 0.758270910 C21 C 0.848317220 0.132400850 0.717866440 C22 C 0.895976070 0.038279190 0.704006240 C23 C 0.902716300 -0.107546880 0.729645000 C24 C 0.859352890 -0.156833300 0.770345340 C25 C 0.809942290 -0.053459390 0.783497090 C26 C 0.866306180 -0.298286470 0.794933950 C27 C 0.915178460 -0.402693410 0.782381860 C28 C 0.950079020 -0.207356910 0.717194640 C29 C 0.747570310 0.715407630 0.667133490 C30 C 0.771979090 0.819792650 0.628251180 C31 C 0.852644610 0.624416050 0.612320750 C32 C 0.838452330 0.434645090 0.945769070 C33 C 0.829281040 0.481242950 1.001002750 C34 C 0.720148430 0.394178710 0.986384970 C35 C 0.571862960 -0.017276400 0.659317230 C36 C 0.507782720 -0.063792360 0.655551780 C37 C 0.501400730 0.023351230 0.751340480 H1 H 0.635035140 0.269710610 0.915727050 H2 H 0.847750980 0.340916040 0.841105720 H3 H 0.563114860 0.147783990 0.838450530 H4 H 0.691599660 0.076319810 0.673320450 H5 H 0.897063980 0.345278450 0.639310140 H6 H 0.707640520 0.505461480 0.738927050 H7 H 0.929090290 0.071791160 0.673783510 H8 H 0.777157970 -0.088292090 0.813753110 H9 H 0.893410880 0.597051460 0.589396250 H10 H 0.706697410 0.753205030 0.687946810 H11 H 0.834287990 -0.336069750 0.825277210 H12 H 0.984447030 -0.180015070 0.687383340 H13 H 0.990145140 -0.416220660 0.732595600 H14 H 0.843758860 0.833271810 0.575034640 H15 H 0.430883160 -0.069736770 0.703264360 H16 H 0.471042060 0.035578410 0.785453450 H17 H 0.598350470 -0.034142720 0.623039270 H18 H 0.759490920 0.487344470 1.056355840 H19 H 0.675405300 0.382020510 1.005041730 H20 H 0.884821460 0.451451470 0.930854540 N1 N 0.825888490 0.760909670 0.602660400 N2 N 0.955308620 -0.343845650 0.741960490 N3 N 0.766800400 0.455043670 1.017396310 N4 N 0.476261580 -0.037519330 0.705210740 O1 O 0.925849490 -0.529527770 0.801318090 O2 O 0.752935070 0.946637400 0.615204450 O3 O 0.866826010 0.537803080 1.033901200 O4 O 0.478613900 -0.120333490 0.616767650 #END data_SH1_00452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.6636 _cell_length_b 9.5251 _cell_length_c 33.3651 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.587634750 0.389951030 0.381297670 C2 C 0.572979060 0.508248830 0.352396150 C3 C 0.580235320 0.463975560 0.311385830 C4 C 0.569418650 0.553747380 0.280651400 C5 C 0.550960810 0.691162070 0.289310550 C6 C 0.543561450 0.736450930 0.330512690 C7 C 0.555512810 0.637912560 0.361802510 C8 C 0.604034300 0.273412650 0.352412370 C9 C 0.599248280 0.320174470 0.311395570 C10 C 0.611921450 0.232270230 0.280673690 C11 C 0.629862220 0.094335780 0.289353230 C12 C 0.634777980 0.046547340 0.330562210 C13 C 0.620937180 0.143182800 0.361838130 C14 C 0.628689750 0.432534630 0.411109360 C15 C 0.611184620 0.414509640 0.451766720 C16 C 0.641975920 0.446485140 0.483188770 C17 C 0.691408090 0.497646550 0.475594690 C18 C 0.709284730 0.516045570 0.434753090 C19 C 0.675386070 0.480866360 0.402708140 C20 C 0.544825600 0.345634940 0.409272830 C21 C 0.559831020 0.361302790 0.450642250 C22 C 0.527170610 0.327542190 0.480675980 C23 C 0.478270160 0.276857300 0.470930570 C24 C 0.462905630 0.260813360 0.429361770 C25 C 0.498707670 0.297805510 0.398841270 C26 C 0.415456190 0.211652820 0.420251920 C27 C 0.379319490 0.174325060 0.450208730 C28 C 0.443708250 0.241157510 0.500107040 C29 C 0.757227170 0.565654770 0.427729300 C30 C 0.791491490 0.601224210 0.459225870 C31 C 0.724150700 0.531609190 0.506243110 C32 C 0.525672060 0.869766160 0.338569170 C33 C 0.513576800 0.969270290 0.307835170 C34 C 0.539413810 0.786298950 0.259391080 C35 C 0.652187740 -0.087250280 0.338638440 C36 C 0.666142690 -0.184880720 0.307918110 C37 C 0.643222980 0.001024210 0.259447320 H1 H 0.574541270 0.523041570 0.249592170 H2 H 0.550227090 0.669857790 0.392709580 H3 H 0.608669730 0.264856710 0.249609740 H4 H 0.624357990 0.109369300 0.392750730 H5 H 0.629727300 0.433886540 0.514003030 H6 H 0.688068510 0.493928300 0.372054650 H7 H 0.537525770 0.338362910 0.511984790 H8 H 0.487907660 0.286504810 0.367674560 H9 H 0.713972890 0.521142980 0.537545280 H10 H 0.770900240 0.579719270 0.397445660 H11 H 0.403645700 0.199326490 0.389411130 H12 H 0.451966580 0.249819800 0.531812680 H13 H 0.372882380 0.167873900 0.511640730 H14 H 0.794180350 0.604145050 0.520857380 H15 H 0.669692400 -0.195768230 0.246387200 H16 H 0.640761090 0.027800270 0.227941750 H17 H 0.655987180 -0.123852970 0.369203230 H18 H 0.513750510 0.983902750 0.246301730 H19 H 0.543778160 0.761436360 0.227889260 H20 H 0.520028830 0.904516660 0.369128360 N1 N 0.770449280 0.579517350 0.498224420 N2 N 0.397960980 0.193759900 0.490075300 N3 N 0.522112510 0.914899540 0.268406460 N4 N 0.659983890 -0.128119050 0.268481650 O1 O 0.336659540 0.130143170 0.445759460 O2 O 0.834361160 0.645630100 0.456647560 O3 O 0.497645070 1.088919710 0.311340720 O4 O 0.681868620 -0.304726760 0.311440080 #END data_SH1_00453 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.4712 _cell_length_b 14.4743 _cell_length_c 28.2405 _cell_angle_alpha 117.8199 _cell_angle_beta 40.0902 _cell_angle_gamma 87.5937 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220939180 0.263864780 0.526966760 C2 C 0.216262160 0.336919470 0.589936290 C3 C 0.429790510 0.275704500 0.507128320 C4 C 0.462216560 0.325379010 0.544848090 C5 C 0.284233080 0.437816600 0.666257170 C6 C 0.068862870 0.499952180 0.750110790 C7 C 0.043255890 0.443841690 0.705916710 C8 C 0.459925060 0.154404090 0.399369480 C9 C 0.578990990 0.163951190 0.390438720 C10 C 0.795758760 0.075552360 0.283983030 C11 C 0.903443320 -0.025974400 0.181964800 C12 C 0.784658510 -0.036195250 0.190281540 C13 C 0.556575470 0.059336420 0.304450720 C14 C 0.139525910 0.191475900 0.549225830 C15 C -0.040710090 0.252501480 0.599055580 C16 C -0.138285920 0.203338260 0.625834450 C17 C -0.061151360 0.091600160 0.604293900 C18 C 0.120184730 0.029658530 0.554153950 C19 C 0.217331220 0.085230400 0.527516460 C20 C 0.068003630 0.372698170 0.569363810 C21 C -0.084511140 0.363474100 0.611390840 C22 C -0.236215600 0.451429860 0.653415880 C23 C -0.242987210 0.552199710 0.655520920 C24 C -0.090004560 0.562090090 0.613364880 C25 C 0.066634780 0.467021950 0.569952620 C26 C -0.097986200 0.660074060 0.615805850 C27 C -0.252680140 0.755556330 0.658688620 C28 C -0.393054980 0.643817820 0.697118640 C29 C 0.193628600 -0.078524090 0.533634390 C30 C 0.099024640 -0.135195050 0.559574350 C31 C -0.153748670 0.037744860 0.629674380 C32 C -0.102393100 0.608794580 0.867498440 C33 C -0.080054730 0.666011640 0.913108910 C34 C 0.307773120 0.492175410 0.709255810 C35 C 0.890506730 -0.134889070 0.090935430 C36 C 1.117354910 -0.230835030 -0.023407670 C37 C 1.122489610 -0.118043780 0.072053010 H1 H 0.621002090 0.281211590 0.484425120 H2 H -0.116202080 0.488884540 0.767175910 H3 H 0.888866640 0.080587290 0.274924930 H4 H 0.465362480 0.053244550 0.312338410 H5 H -0.273934300 0.247379190 0.663336020 H6 H 0.352729510 0.040343300 0.490088020 H7 H -0.352582710 0.446624810 0.685487390 H8 H 0.182026590 0.472865750 0.538143430 H9 H -0.289401840 0.077554780 0.667160740 H10 H 0.328489380 -0.125365700 0.496338170 H11 H 0.015125560 0.668306910 0.584640210 H12 H -0.513004210 0.643799710 0.730194800 H13 H -0.506217200 0.804291870 0.728720000 H14 H -0.146660430 -0.106216340 0.627356410 H15 H 1.380098470 -0.279532070 -0.102584210 H16 H 1.223443730 -0.117830230 0.057768410 H17 H 0.803606050 -0.143370630 0.096163980 H18 H 0.156210710 0.637151460 0.854641810 H19 H 0.462301560 0.452262040 0.653069710 H20 H -0.263338230 0.655786310 0.930635120 N1 N -0.077848420 -0.067425400 0.608486930 N2 N -0.395722890 0.737582130 0.698085750 N3 N 0.137487340 0.597986990 0.823915830 N4 N 1.219591090 -0.212492230 -0.022420010 O1 O -0.274929410 0.845767150 0.665046380 O2 O 0.149756530 -0.229822840 0.545366190 O3 O -0.218540110 0.761271200 1.014208770 O4 O 1.227342910 -0.321676180 -0.116642330 #END data_SH1_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 41.7182 _cell_length_b 8.6688 _cell_length_c 43.2031 _cell_angle_alpha 90.0 _cell_angle_beta 33.3463 _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 0.163478070 0.695602150 0.200616820 C2 C 0.158577510 0.569834530 0.179737240 C3 C 0.187571030 0.618208940 0.128289660 C4 C 0.188461700 0.522999220 0.102381870 C5 C 0.160630960 0.375864390 0.126422000 C6 C 0.131366530 0.326394370 0.178192390 C7 C 0.131674640 0.430952080 0.203831010 C8 C 0.198362120 0.820947310 0.155601180 C9 C 0.211935850 0.771969160 0.113508210 C10 C 0.242932150 0.866736480 0.069336650 C11 C 0.261759560 1.014004950 0.065072160 C12 C 0.248258660 1.064077210 0.107279530 C13 C 0.215487940 0.959972360 0.152985350 C14 C 0.104156900 0.752027800 0.260323070 C15 C 0.100052370 0.730448270 0.296723500 C16 C 0.050564780 0.773176590 0.352010710 C17 C 0.003096090 0.839098300 0.373492560 C18 C 0.006916670 0.861175370 0.337104540 C19 C 0.059990180 0.814240210 0.279194100 C20 C 0.192816280 0.639555740 0.206805610 C21 C 0.154340740 0.661572450 0.263953470 C22 C 0.171928940 0.619194660 0.278752720 C23 C 0.228401940 0.553204700 0.237493800 C24 C 0.267363580 0.530700220 0.179894230 C25 C 0.246766210 0.577283070 0.166452240 C26 C 0.321964760 0.466669090 0.140264250 C27 C 0.343219030 0.419601710 0.152849820 C28 C 0.248440690 0.508212850 0.250139610 C29 C -0.039306520 0.925135130 0.358332930 C30 C -0.092463570 0.972524850 0.415833900 C31 C -0.047995810 0.884431370 0.429073460 C32 C 0.104541900 0.183670620 0.201124280 C33 C 0.103776720 0.078072260 0.176221810 C34 C 0.160180070 0.274912320 0.102001080 C35 C 0.266704710 1.206927520 0.102748670 C36 C 0.299351680 1.312085650 0.057576510 C37 C 0.293244220 1.114534680 0.021277630 H1 H 0.209940890 0.556616560 0.063708790 H2 H 0.110068530 0.396003790 0.242455650 H3 H 0.253692290 0.832665160 0.037166250 H4 H 0.205013780 0.995363100 0.184857200 H5 H 0.046387520 0.758180700 0.380223920 H6 H 0.063621860 0.829814400 0.251435250 H7 H 0.143856410 0.634515260 0.321389440 H8 H 0.275230640 0.561388150 0.123704470 H9 H -0.054602180 0.872244650 0.459118780 H10 H -0.036907170 0.942073440 0.331605760 H11 H 0.351300180 0.449419040 0.097278390 H12 H 0.222337410 0.520731560 0.291953580 H13 H 0.316088680 0.413776900 0.220120460 H14 H -0.129218690 0.979005180 0.488914210 H15 H 0.333436140 1.325292600 -0.013898350 H16 H 0.305215530 1.086701290 -0.011992560 H17 H 0.256887060 1.245304970 0.133935000 H18 H 0.133539070 0.063987850 0.107368400 H19 H 0.180901570 0.302291190 0.063422610 H20 H 0.082641540 0.145734770 0.239640380 N1 N -0.091954210 0.946138280 0.448142140 N2 N 0.301770320 0.446418820 0.210484350 N3 N 0.133653850 0.137200200 0.125543320 N4 N 0.310399970 1.252382590 0.018320780 O1 O 0.390246130 0.362202000 0.121557360 O2 O -0.135845230 1.029860280 0.439113260 O3 O 0.081656560 -0.049934820 0.192541990 O4 O 0.317816020 1.440144000 0.049275530 #END data_SH1_00455 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.8659 _cell_length_b 8.7921 _cell_length_c 21.0073 _cell_angle_alpha 90.0 _cell_angle_beta 93.2032 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245192510 0.485252320 0.136750100 C2 C 0.309989370 0.434363640 0.096825530 C3 C 0.291008090 0.458377780 0.029820530 C4 C 0.341070680 0.420595010 -0.014395060 C5 C 0.412035380 0.357412770 0.006001640 C6 C 0.431530530 0.332924530 0.073359880 C7 C 0.376833120 0.374642850 0.118026610 C8 C 0.187189170 0.540879950 0.085389610 C9 C 0.215815510 0.523610620 0.022818030 C10 C 0.172974520 0.566431730 -0.030048470 C11 C 0.099968300 0.628172440 -0.023056230 C12 C 0.070785030 0.645887820 0.039769050 C13 C 0.118129250 0.599040120 0.093936820 C14 C 0.215683820 0.358167400 0.178629220 C15 C 0.221027310 0.403127940 0.244880600 C16 C 0.197672440 0.306235840 0.290573930 C17 C 0.168039600 0.160740650 0.272460740 C18 C 0.162486700 0.114716180 0.205872530 C19 C 0.187859390 0.220933240 0.159584220 C20 C 0.267928600 0.607600800 0.186158420 C21 C 0.253021170 0.555862540 0.249491380 C22 C 0.269199370 0.647682660 0.300883600 C23 C 0.300842100 0.794619520 0.291603050 C24 C 0.315997880 0.847461610 0.228000410 C25 C 0.297929210 0.746410210 0.175449970 C26 C 0.346662300 0.989964060 0.219541750 C27 C 0.365019800 1.092097690 0.271245750 C28 C 0.318328380 0.892211560 0.341881530 C29 C 0.133696220 -0.026444970 0.188842980 C30 C 0.108176120 -0.133662880 0.234221970 C31 C 0.143567140 0.058210390 0.316691390 C32 C 0.500407010 0.271646940 0.092602710 C33 C 0.555550040 0.229431120 0.048861530 C34 C 0.464813400 0.317102940 -0.036664550 C35 C 0.000007990 0.705819950 0.046009970 C36 C -0.047914610 0.753062260 -0.007328120 C37 C 0.054216390 0.673367140 -0.074896520 H1 H 0.328171550 0.437499590 -0.065003630 H2 H 0.390400300 0.357200330 0.168455790 H3 H 0.193176700 0.554638180 -0.077574760 H4 H 0.097299160 0.611401120 0.141163650 H5 H 0.201093600 0.337280590 0.340659530 H6 H 0.184152670 0.188562030 0.109698460 H7 H 0.258538110 0.611500040 0.348939060 H8 H 0.308839480 0.783904150 0.127673160 H9 H 0.145632580 0.083030260 0.367288130 H10 H 0.129315560 -0.061804240 0.139416260 H11 H 0.358162840 1.030387940 0.172404750 H12 H 0.308918450 0.862179050 0.390823380 H13 H 0.360704520 1.100548990 0.368863500 H14 H 0.098143010 -0.152291710 0.331017470 H15 H -0.047359170 0.763884790 -0.105151280 H16 H 0.071418660 0.664237500 -0.123405640 H17 H -0.022243100 0.719484090 0.092551050 H18 H 0.569451680 0.228681090 -0.047719940 H19 H 0.455015440 0.331401040 -0.087687660 H20 H 0.515474860 0.252961890 0.142618490 N1 N 0.115932600 -0.077899200 0.298298340 N2 N 0.348063080 1.029815980 0.331758420 N3 N 0.531129740 0.257877700 -0.016135240 N4 N -0.014223630 0.731097600 -0.066913410 O1 O 0.392084350 1.219563960 0.269536900 O2 O 0.081944020 -0.260555140 0.224830090 O3 O 0.617748420 0.174799690 0.060242360 O4 O -0.110938840 0.807090660 -0.007608150 #END data_SH1_00456 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.3112 _cell_length_b 11.8868 _cell_length_c 23.9972 _cell_angle_alpha 90.0 _cell_angle_beta 137.9732 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613532660 0.090277820 0.907703110 C2 C 0.611153390 0.219222100 0.908397540 C3 C 0.631911020 0.265188900 0.864692840 C4 C 0.633488960 0.379040640 0.857845910 C5 C 0.614557720 0.452038190 0.894064340 C6 C 0.593606000 0.406379710 0.938141270 C7 C 0.592800020 0.285859580 0.943600650 C8 C 0.637867020 0.067529290 0.858940110 C9 C 0.648261030 0.172302600 0.834403570 C10 C 0.670035950 0.171387060 0.790130410 C11 C 0.682394880 0.066527380 0.768344560 C12 C 0.672045190 -0.039258670 0.792826550 C13 C 0.649077770 -0.033714700 0.839410180 C14 C 0.703671400 0.038386990 0.995106090 C15 C 0.648872210 -0.037402520 1.004666900 C16 C 0.713699900 -0.092940120 1.078177240 C17 C 0.835566470 -0.075632850 1.145254250 C18 C 0.891318720 0.000514170 1.136082340 C19 C 0.819170520 0.056991180 1.057395470 C20 C 0.501420810 0.035993790 0.868366880 C21 C 0.525026490 -0.038864960 0.927061140 C22 C 0.436832990 -0.096208410 0.904685940 C23 C 0.321563780 -0.081684690 0.823176480 C24 C 0.297150130 -0.006486830 0.763770210 C25 C 0.393086410 0.051952630 0.790397670 C26 C 0.185198550 0.006981640 0.684990320 C27 C 0.088628040 -0.050439370 0.657373410 C28 C 0.229040620 -0.137566880 0.797223870 C29 C 1.009405920 0.016666980 1.201433450 C30 C 1.082608880 -0.038771480 1.280189310 C31 C 0.905344430 -0.129635870 1.220985420 C32 C 0.575384990 0.477822420 0.972997300 C33 C 0.575874280 0.597954230 0.968210440 C34 C 0.615228450 0.567869430 0.889038640 C35 C 0.684154570 -0.140347430 0.771401370 C36 C 0.707025720 -0.147544900 0.725075630 C37 C 0.704473110 0.060635930 0.723616730 H1 H 0.648889760 0.415677540 0.825341820 H2 H 0.577306710 0.250302050 0.976233360 H3 H 0.678227220 0.248910740 0.770950650 H4 H 0.641087780 -0.111756500 0.858206400 H5 H 0.674632020 -0.150306910 1.086945650 H6 H 0.859240670 0.114100540 1.049420220 H7 H 0.452277080 -0.152930840 0.947612830 H8 H 0.376519420 0.108372640 0.746924740 H9 H 0.871132300 -0.187763900 1.233266480 H10 H 1.051753820 0.073151600 1.195251860 H11 H 0.166091630 0.062746100 0.640303080 H12 H 0.239294530 -0.195153860 0.837375170 H13 H 0.054234600 -0.163552030 0.701696150 H14 H 1.070208850 -0.151671650 1.338273070 H15 H 0.731867030 -0.042712710 0.671210300 H16 H 0.713508930 0.135206610 0.702849840 H17 H 0.676610550 -0.219557110 0.789316090 H18 H 0.597810190 0.719273160 0.919717730 H19 H 0.630132600 0.609085050 0.857393740 H20 H 0.559709360 0.444708230 1.005931140 N1 N 1.019762100 -0.111767990 1.283012560 N2 N 0.121488520 -0.122289170 0.720175290 N3 N 0.597170420 0.634525320 0.923702360 N4 N 0.715684300 -0.039188520 0.703974510 O1 O -0.013169120 -0.045189900 0.589830610 O2 O 1.187072650 -0.031099230 1.341887350 O3 O 0.560941320 0.668847800 0.996366980 O4 O 0.719305830 -0.231346370 0.702778020 #END data_SH1_00457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 37.1035 _cell_length_b 15.6907 _cell_length_c 13.2829 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125996060 0.433282620 0.800543780 C2 C 0.133091590 0.489616260 0.892799500 C3 C 0.167679550 0.469263780 0.936608010 C4 C 0.179388710 0.512131050 1.019924940 C5 C 0.157281270 0.576958370 1.063264630 C6 C 0.122438460 0.597791680 1.019581450 C7 C 0.111344470 0.550780630 0.931821400 C8 C 0.160223380 0.378593040 0.796355570 C9 C 0.184294380 0.401284610 0.877548470 C10 C 0.216532240 0.360161930 0.887891010 C11 C 0.226238730 0.294834190 0.818135900 C12 C 0.202148190 0.271653730 0.736231390 C13 C 0.168501950 0.316887380 0.728640840 C14 C 0.091325060 0.380562470 0.809143560 C15 C 0.067420110 0.399555550 0.726261520 C16 C 0.034844540 0.359427560 0.719266580 C17 C 0.024625500 0.298789540 0.794169790 C18 C 0.048547230 0.279346250 0.877798320 C19 C 0.082560710 0.323361960 0.881725620 C20 C 0.119342280 0.484381620 0.703882440 C21 C 0.084575420 0.463129970 0.661808320 C22 C 0.073195130 0.501554940 0.575177170 C23 C 0.095819140 0.562659480 0.526679630 C24 C 0.130845300 0.584367270 0.568585480 C25 C 0.141581890 0.542083330 0.659972970 C26 C 0.152544180 0.643641380 0.521022780 C27 C 0.142320980 0.686379380 0.430047480 C28 C 0.085660760 0.603500730 0.438889380 C29 C 0.038390200 0.220510280 0.949931680 C30 C 0.004656130 0.176081690 0.947295670 C31 C -0.008005620 0.256290330 0.790818990 C32 C 0.101236950 0.660680710 1.062153250 C33 C 0.111819400 0.708136250 1.149471800 C34 C 0.167783430 0.622339940 1.147557840 C35 C 0.211810870 0.208297140 0.669083220 C36 C 0.245172580 0.162582900 0.675426680 C37 C 0.258515170 0.251143000 0.825025250 H1 H 0.205257370 0.498051530 1.054263590 H2 H 0.085442650 0.565454920 0.898218270 H3 H 0.235089460 0.376011790 0.948220090 H4 H 0.150195040 0.300457070 0.668037980 H5 H 0.016401860 0.372564980 0.657765400 H6 H 0.100746930 0.309681280 0.943553630 H7 H 0.047201700 0.486709450 0.542046200 H8 H 0.167616560 0.557464330 0.692310310 H9 H -0.027458930 0.266831340 0.731252670 H10 H 0.055996530 0.205573800 1.012473630 H11 H 0.178661270 0.660256160 0.551585740 H12 H 0.060045050 0.591225650 0.402476170 H13 H 0.099826610 0.690344570 0.330609020 H14 H -0.040875100 0.168726550 0.859268990 H15 H 0.290646820 0.158292500 0.763964810 H16 H 0.278060230 0.264242460 0.883640970 H17 H 0.194076650 0.190556320 0.607859290 H18 H 0.154345960 0.715912740 1.248490900 H19 H 0.193294880 0.611030130 1.184964070 H20 H 0.075260610 0.676683760 1.030228920 N1 N -0.016919000 0.199553290 0.862314790 N2 N 0.107486100 0.660730690 0.394887640 N3 N 0.146438240 0.682990510 1.186742520 N4 N 0.266951460 0.189974230 0.758339460 O1 O 0.159116640 0.739428010 0.381736550 O2 O -0.007115140 0.123239280 1.006320040 O3 O 0.095468710 0.764636440 1.193307470 O4 O 0.256494460 0.105877960 0.620894660 #END data_SH1_00458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.5051 _cell_length_b 11.685 _cell_length_c 18.4392 _cell_angle_alpha 115.9203 _cell_angle_beta 79.6286 _cell_angle_gamma 116.7172 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100758240 0.637220800 0.251247040 C2 C 0.066761210 0.680416290 0.195537060 C3 C -0.019714060 0.560806060 0.139572360 C4 C -0.062355720 0.576011170 0.084246350 C5 C -0.021002600 0.710465840 0.082117190 C6 C 0.066020090 0.831328050 0.138257710 C7 C 0.108137810 0.809763070 0.195366010 C8 C 0.024467740 0.480183490 0.221116320 C9 C -0.045617130 0.438198690 0.155238740 C10 C -0.120265210 0.301917770 0.119272190 C11 C -0.128516640 0.201618010 0.147149980 C12 C -0.058248280 0.243110190 0.213423650 C13 C 0.019041260 0.387934810 0.249255790 C14 C 0.224315130 0.668779930 0.247348560 C15 C 0.276076710 0.759477210 0.326418670 C16 C 0.386486870 0.800844680 0.336636970 C17 C 0.450144940 0.753968600 0.268866080 C18 C 0.398609440 0.662663960 0.189104520 C19 C 0.282049580 0.622106050 0.181547020 C20 C 0.087485530 0.719535550 0.340989450 C21 C 0.192292190 0.790561010 0.383757870 C22 C 0.199183520 0.870340920 0.464823910 C23 C 0.102425350 0.883011600 0.506841560 C24 C -0.003343230 0.811827360 0.464197150 C25 C -0.006203740 0.729046760 0.378822570 C26 C -0.096545700 0.824811330 0.505465990 C27 C -0.095315760 0.906717110 0.590404390 C28 C 0.104629440 0.962372950 0.588840180 C29 C 0.461013420 0.617859310 0.123873810 C30 C 0.577085400 0.657118670 0.130213110 C31 C 0.562129880 0.792539770 0.275729020 C32 C 0.105487880 0.961076150 0.135676210 C33 C 0.064611560 0.984570350 0.079284080 C34 C -0.061108770 0.731863450 0.027408860 C35 C -0.066914460 0.145140260 0.239961250 C36 C -0.143317980 0.000573960 0.205059410 C37 C -0.202576980 0.062353920 0.112980890 H1 H -0.127338050 0.487832150 0.041553480 H2 H 0.173046900 0.898701300 0.237702510 H3 H -0.173854910 0.267710110 0.069688770 H4 H 0.072122120 0.420791780 0.298746900 H5 H 0.427337640 0.868929170 0.395393000 H6 H 0.242207270 0.554063300 0.122522940 H7 H 0.276911960 0.924742630 0.498341000 H8 H -0.084367540 0.675197490 0.346026870 H9 H 0.607220490 0.860224890 0.332818050 H10 H 0.423460210 0.549879760 0.064254270 H11 H -0.175669960 0.772266690 0.474298670 H12 H 0.179807790 1.018916670 0.625337680 H13 H 0.014705010 1.030823180 0.686884490 H14 H 0.701966160 0.775644090 0.216522200 H15 H -0.263044570 -0.131533290 0.115040800 H16 H -0.258051350 0.022301220 0.063369470 H17 H -0.015004630 0.174927250 0.289242310 H18 H -0.050521930 0.874222750 -0.013514320 H19 H -0.125885950 0.647784910 -0.016575270 H20 H 0.170238630 1.051710200 0.177190390 N1 N 0.619976820 0.746861800 0.210941890 N2 N 0.012327550 0.972455800 0.626816820 N3 N -0.020658560 0.859508420 0.026764040 N4 N -0.208571220 -0.029733710 0.140432580 O1 O -0.171786630 0.925696290 0.632932100 O2 O 0.640144530 0.624304850 0.077245960 O3 O 0.092899370 1.093587820 0.071449260 O4 O -0.158179890 -0.094595810 0.223323720 #END data_SH1_00459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.0986 _cell_length_b 15.2098 _cell_length_c 23.359 _cell_angle_alpha 90.0 _cell_angle_beta 121.6818 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179549230 0.224081600 0.150961210 C2 C 0.175430620 0.238551410 0.213200930 C3 C 0.230174600 0.232797080 0.273700030 C4 C 0.236085560 0.243712920 0.335162470 C5 C 0.187950590 0.260780710 0.339181380 C6 C 0.132719300 0.266666030 0.278505380 C7 C 0.128741230 0.254677190 0.214995630 C8 C 0.242486360 0.209449270 0.182380700 C9 C 0.271235610 0.214982740 0.254827790 C10 C 0.327879420 0.203891120 0.292971480 C11 C 0.358364890 0.186860590 0.260851390 C12 C 0.329711650 0.181200240 0.187958930 C13 C 0.270006190 0.193367170 0.150064220 C14 C 0.143754490 0.147122590 0.106964120 C15 C 0.104462880 0.177120040 0.039402480 C16 C 0.068348160 0.118920780 -0.008252840 C17 C 0.069705240 0.028554010 0.009113200 C18 C 0.109139760 -0.002114820 0.077009750 C19 C 0.146289870 0.061821460 0.125354980 C20 C 0.156516740 0.301218050 0.101302780 C21 C 0.112276160 0.271478700 0.035936330 C22 C 0.085812850 0.329866890 -0.016002760 C23 C 0.102119760 0.420175660 -0.005272220 C24 C 0.146611690 0.450585350 0.060379290 C25 C 0.173170780 0.386456270 0.113426190 C26 C 0.162075430 0.538194130 0.070233600 C27 C 0.136132660 0.602966180 0.018065630 C28 C 0.076770730 0.482097350 -0.056016220 C29 C 0.110109920 -0.089775100 0.093298770 C30 C 0.073469520 -0.154355250 0.045879770 C31 C 0.034136800 -0.033184160 -0.037094110 C32 C 0.086374690 0.283211970 0.282960950 C33 C 0.089506760 0.295319290 0.345698610 C34 C 0.191493620 0.272354650 0.400029490 C35 C 0.359634230 0.164686270 0.157356840 C36 C 0.419053730 0.152396960 0.194222760 C37 C 0.415715520 0.175103530 0.296966740 H1 H 0.276739330 0.239703850 0.381351920 H2 H 0.087889000 0.258846450 0.169214800 H3 H 0.350460260 0.207733240 0.347468220 H4 H 0.247931420 0.189369180 0.095651250 H5 H 0.038434890 0.139784800 -0.059352120 H6 H 0.175978910 0.040150940 0.176240570 H7 H 0.052460960 0.309198080 -0.065575740 H8 H 0.206440340 0.407936480 0.162721110 H9 H 0.003459860 -0.016147000 -0.088771280 H10 H 0.139298930 -0.113281600 0.143684960 H11 H 0.195137510 0.561510510 0.118899980 H12 H 0.043281830 0.465256600 -0.106445200 H13 H 0.074153970 0.611537490 -0.081951930 H14 H 0.010124830 -0.162543520 -0.053531920 H15 H 0.485328650 0.150633370 0.292276780 H16 H 0.440410170 0.178211760 0.351415380 H17 H 0.338712810 0.160343990 0.103140510 H18 H 0.148495260 0.296720350 0.447103220 H19 H 0.230932740 0.269067950 0.447700770 H20 H 0.045078590 0.287723890 0.238110400 N1 N 0.036336080 -0.117773820 -0.019364510 N2 N 0.092955520 0.566628920 -0.044495380 N3 N 0.145510840 0.288327130 0.402316580 N4 N 0.443325130 0.159173660 0.265425950 O1 O 0.146209470 0.681533610 0.020875210 O2 O 0.070542750 -0.232939430 0.054461630 O3 O 0.051736280 0.310150750 0.355720200 O4 O 0.449667510 0.137572590 0.172813180 #END data_SH1_00460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.2399 _cell_length_b 16.6428 _cell_length_c 14.4184 _cell_angle_alpha 90.0 _cell_angle_beta 125.0642 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129099790 0.804362960 0.101054840 C2 C 0.107159440 0.721023820 0.055550730 C3 C 0.057164660 0.728270580 -0.035638080 C4 C 0.030628070 0.660963010 -0.088543920 C5 C 0.052568460 0.583670710 -0.053207290 C6 C 0.102869680 0.575910730 0.038506700 C7 C 0.129252260 0.648658800 0.091465200 C8 C 0.086296460 0.859965270 0.026117690 C9 C 0.044390200 0.813349160 -0.053666190 C10 C 0.002071090 0.851161350 -0.128848330 C11 C -0.000444770 0.936774400 -0.128037080 C12 C 0.041585880 0.984086910 -0.047980060 C13 C 0.085301730 0.941367780 0.029462000 C14 C 0.151512360 0.814402770 0.227976670 C15 C 0.201331890 0.835527750 0.287604310 C16 C 0.228225510 0.847363970 0.402116860 C17 C 0.206827170 0.838751830 0.462247670 C18 C 0.156704850 0.817507010 0.402797970 C19 C 0.129932950 0.805680370 0.282164890 C20 C 0.171435410 0.822041000 0.094569350 C21 C 0.213532010 0.840202050 0.205915130 C22 C 0.255501360 0.857811400 0.219497710 C23 C 0.257467650 0.858131990 0.123222910 C24 C 0.215243120 0.839914340 0.010896670 C25 C 0.171908280 0.821766320 0.001121090 C26 C 0.217537400 0.840379920 -0.081777430 C27 C 0.260333360 0.858286880 -0.073716390 C28 C 0.298982880 0.875508600 0.132051930 C29 C 0.136330700 0.809322940 0.461841110 C30 C 0.162397320 0.820844640 0.581873740 C31 C 0.232347390 0.850039140 0.578114840 C32 C 0.123766910 0.500767910 0.072077640 C33 C 0.098093570 0.427706540 0.020404440 C34 C 0.027422030 0.513568730 -0.103729480 C35 C 0.038761710 1.066971750 -0.047915100 C36 C -0.004419130 1.110536910 -0.124319940 C37 C -0.042328400 0.978162820 -0.202193410 H1 H -0.006984580 0.664780530 -0.157250720 H2 H 0.166805610 0.644035760 0.160004350 H3 H -0.029917660 0.817529640 -0.189628690 H4 H 0.117010880 0.975656230 0.089774380 H5 H 0.265717340 0.863267380 0.448883490 H6 H 0.092507000 0.789802300 0.236414680 H7 H 0.287622720 0.871657270 0.302219670 H8 H 0.140060570 0.808043570 -0.081990570 H9 H 0.269838960 0.865972340 0.629114700 H10 H 0.099055560 0.793533560 0.418401540 H11 H 0.186317960 0.826903940 -0.165748770 H12 H 0.332095590 0.889749180 0.212385830 H13 H 0.330369550 0.888149090 0.047294130 H14 H 0.230261120 0.849920350 0.717376290 H15 H -0.074493950 1.088554990 -0.254159370 H16 H -0.075331750 0.947767520 -0.264617110 H17 H 0.069832890 1.102748720 0.011318420 H18 H 0.030285450 0.390624750 -0.106239620 H19 H -0.010167920 0.513724520 -0.172628070 H20 H 0.161178510 0.494325200 0.140244340 N1 N 0.211297150 0.841545810 0.632500640 N2 N 0.299805710 0.875361730 0.040041690 N3 N 0.048977800 0.441657010 -0.068751140 N4 N -0.043662490 1.058736400 -0.199544600 O1 O 0.266558530 0.860482540 -0.149060660 O2 O 0.148299730 0.815269460 0.642570870 O3 O 0.112666160 0.358543930 0.042751500 O4 O -0.011119290 1.183066200 -0.132007150 #END data_SH1_00461 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 34.131 _cell_length_b 34.131 _cell_length_c 14.4233 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404028640 0.467348690 -0.276888010 C2 C 0.414584410 0.424127880 -0.261961940 C3 C 0.379969380 0.401847090 -0.238611930 C4 C 0.382771330 0.362518270 -0.222363550 C5 C 0.420018900 0.343651910 -0.228587800 C6 C 0.454985100 0.365887450 -0.252059140 C7 C 0.450462880 0.407240460 -0.268537440 C8 C 0.359693150 0.467367350 -0.259565770 C9 C 0.346357190 0.428323440 -0.237150670 C10 C 0.307629500 0.421707790 -0.219100460 C11 C 0.280518510 0.453537350 -0.222539930 C12 C 0.293728110 0.492912980 -0.245050900 C13 C 0.334824200 0.498334260 -0.263489720 C14 C 0.426523670 0.495264700 -0.212783190 C15 C 0.448342900 0.523464120 -0.266780810 C16 C 0.470551870 0.551209210 -0.223227070 C17 C 0.472040270 0.552143540 -0.124314420 C18 C 0.450155150 0.523857080 -0.069512040 C19 C 0.427208350 0.495224260 -0.118730560 C20 C 0.415320370 0.482628020 -0.373252860 C21 C 0.441483930 0.515725400 -0.365042130 C22 C 0.455219860 0.533908680 -0.442897900 C23 C 0.443583320 0.520021080 -0.532130800 C24 C 0.417258300 0.486726190 -0.540933770 C25 C 0.403610140 0.468602090 -0.456793890 C26 C 0.406175230 0.473508080 -0.627687790 C27 C 0.419453970 0.491161850 -0.712187350 C28 C 0.456592480 0.537300110 -0.613210390 C29 C 0.451797170 0.525021450 0.026246740 C30 C 0.474468140 0.553289420 0.076445640 C31 C 0.494022210 0.579574040 -0.076626110 C32 C 0.490917090 0.347330120 -0.257895200 C33 C 0.495993650 0.306212600 -0.241732360 C34 C 0.424556570 0.303942240 -0.212837470 C35 C 0.267227780 0.523532100 -0.248203630 C36 C 0.226227650 0.518706690 -0.230062160 C37 C 0.241009430 0.448522640 -0.204889240 H1 H 0.357215880 0.345124110 -0.204707270 H2 H 0.476218540 0.424292320 -0.286128940 H3 H 0.296868420 0.392658330 -0.202097340 H4 H 0.345208700 0.527497720 -0.280392960 H5 H 0.487213210 0.572717240 -0.262190320 H6 H 0.410696950 0.473893330 -0.079009900 H7 H 0.474899970 0.558822690 -0.438610330 H8 H 0.383955710 0.443737980 -0.462012700 H9 H 0.511217490 0.601728760 -0.111851170 H10 H 0.435617570 0.504104990 0.067683620 H11 H 0.386595160 0.448750230 -0.635009560 H12 H 0.476255960 0.562228940 -0.613153370 H13 H 0.454848240 0.536449420 -0.755253690 H14 H 0.511062840 0.599964170 0.050823420 H15 H 0.187275440 0.475055870 -0.195584740 H16 H 0.228627990 0.420216860 -0.187569270 H17 H 0.276754650 0.552950310 -0.264887730 H18 H 0.463006210 0.257861950 -0.207516940 H19 H 0.400105360 0.285143900 -0.194995050 H20 H 0.517122570 0.363607930 -0.275318520 N1 N 0.494881310 0.579769480 0.016467340 N2 N 0.445172590 0.523617540 -0.696227830 N3 N 0.459953990 0.286963550 -0.219165080 N4 N 0.216164150 0.478995750 -0.208625610 O1 O 0.411693020 0.482088020 -0.792052080 O2 O 0.478123520 0.557107200 0.160230330 O3 O 0.526038680 0.286792480 -0.244896230 O4 O 0.200293750 0.543379920 -0.230805630 #END data_SH1_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.635 _cell_length_b 19.697 _cell_length_c 24.9816 _cell_angle_alpha 90.0 _cell_angle_beta 74.9921 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287793930 1.155059920 0.356393040 C2 C 0.333201310 1.087657720 0.366378940 C3 C 0.356900430 1.047712610 0.316166010 C4 C 0.398262290 0.985493790 0.315850540 C5 C 0.417831950 0.960300640 0.365320730 C6 C 0.394181180 1.000221070 0.416013960 C7 C 0.350709780 1.065441770 0.414166960 C8 C 0.288094350 1.149334540 0.295120740 C9 C 0.329285840 1.085481120 0.272531210 C10 C 0.336531030 1.069929190 0.218302490 C11 C 0.303235790 1.117059430 0.184222850 C12 C 0.261695320 1.181423880 0.206673140 C13 C 0.255681210 1.195378160 0.264048500 C14 C 0.188720990 1.165734450 0.394990500 C15 C 0.185849380 1.227654250 0.426390580 C16 C 0.103882400 1.246943870 0.463470640 C17 C 0.021356830 1.205631870 0.470944870 C18 C 0.023716110 1.143246320 0.439483880 C19 C 0.111800220 1.125178590 0.400951840 C20 C 0.341176020 1.217508090 0.369090310 C21 C 0.279203810 1.259355880 0.410532530 C22 C 0.312582970 1.317815240 0.428021280 C23 C 0.408810840 1.337197570 0.405142430 C24 C 0.471597930 1.295334000 0.363416510 C25 C 0.432978210 1.234250060 0.346393080 C26 C 0.564676860 1.314566670 0.341533040 C27 C 0.604374780 1.375160410 0.357957950 C28 C 0.446334860 1.395804800 0.421322500 C29 C -0.056610600 1.103608000 0.447035650 C30 C -0.144889610 1.120753100 0.485185500 C31 C -0.063465970 1.222710070 0.507885650 C32 C 0.413426790 0.975344520 0.463699410 C33 C 0.456642270 0.910568280 0.466337890 C34 C 0.459571830 0.897695740 0.367364210 C35 C 0.229676120 1.226710850 0.173308120 C36 C 0.235060180 1.213715930 0.116128980 C37 C 0.308801270 1.103953150 0.129084720 H1 H 0.416752170 0.954499480 0.278678960 H2 H 0.332585090 1.095920780 0.451578360 H3 H 0.367186070 1.022312960 0.200335970 H4 H 0.224906520 1.243125680 0.281506850 H5 H 0.099873000 1.293214160 0.487565510 H6 H 0.114892560 1.078824790 0.377130640 H7 H 0.267483080 1.350131290 0.459095790 H8 H 0.478759230 1.202403670 0.315311500 H9 H -0.071613410 1.268257590 0.533012580 H10 H -0.055612390 1.057083840 0.423825140 H11 H 0.611999760 1.283771310 0.310457660 H12 H 0.404671940 1.429962760 0.452150430 H13 H 0.564023880 1.455803880 0.411204540 H14 H -0.201826750 1.195788040 0.541224880 H15 H 0.281269740 1.139199000 0.057646620 H16 H 0.338676180 1.057305040 0.108958580 H17 H 0.198642630 1.274754010 0.189608100 H18 H 0.507756410 0.829348250 0.415598590 H19 H 0.479532410 0.864610960 0.331569170 H20 H 0.396111160 1.004649040 0.501650200 N1 N -0.139993930 1.182890850 0.514071270 N2 N 0.537130200 1.412791500 0.399105050 N3 N 0.477163820 0.875263680 0.414478720 N4 N 0.276924620 1.149223080 0.097991490 O1 O 0.684895670 1.397109060 0.341640270 O2 O -0.219848160 1.089908950 0.495269210 O3 O 0.476845960 0.883558730 0.505794820 O4 O 0.209286180 1.249611260 0.082914110 #END data_SH1_00463 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 25.8693 _cell_length_b 14.511 _cell_length_c 28.5298 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398998680 0.187377980 0.364247470 C2 C 0.424467290 0.282820880 0.364045350 C3 C 0.480093280 0.273891730 0.363866620 C4 C 0.510487170 0.350867370 0.363673680 C5 C 0.486978700 0.439897640 0.363654560 C6 C 0.431017990 0.449420110 0.363831750 C7 C 0.400730570 0.366195040 0.364026970 C8 C 0.446019380 0.123002980 0.364166380 C9 C 0.493290480 0.176030090 0.363937550 C10 C 0.539989490 0.132091930 0.363830570 C11 C 0.541747930 0.033741010 0.363941010 C12 C 0.494329580 -0.020084430 0.364171760 C13 C 0.446132590 0.029505470 0.364282210 C14 C 0.362921940 0.172048420 0.406187560 C15 C 0.311401460 0.149971340 0.390181040 C16 C 0.272980960 0.133624140 0.421956530 C17 C 0.284060770 0.138480670 0.470925240 C18 C 0.335824730 0.160656310 0.487294140 C19 C 0.374926870 0.177297170 0.452403510 C20 C 0.362582880 0.171661990 0.322584690 C21 C 0.311193280 0.149738010 0.338988060 C22 C 0.272513770 0.133105200 0.307510980 C23 C 0.283190000 0.137534910 0.258458760 C24 C 0.334818500 0.159557830 0.241690240 C25 C 0.374208880 0.176489520 0.276277040 C26 C 0.344742150 0.163682110 0.194107950 C27 C 0.306046930 0.147054700 0.159169400 C28 C 0.245522700 0.121350530 0.225061230 C29 C 0.346143480 0.165176670 0.534797820 C30 C 0.307739300 0.148843440 0.570034890 C31 C 0.246674080 0.122560470 0.504613470 C32 C 0.408644430 0.535968720 0.363816790 C33 C 0.438144670 0.619561970 0.363626270 C34 C 0.515855910 0.520098760 0.363469010 C35 C 0.496465970 -0.115305550 0.364273120 C36 C 0.544056030 -0.165860680 0.364167280 C37 C 0.587917850 -0.014298980 0.363841140 H1 H 0.552356190 0.346026680 0.363537410 H2 H 0.358938470 0.371960470 0.364158010 H3 H 0.576049830 0.170327720 0.363657770 H4 H 0.410375460 -0.009488090 0.364456320 H5 H 0.233965050 0.116912900 0.410840570 H6 H 0.413753860 0.193937380 0.463958800 H7 H 0.233590040 0.116496760 0.318928060 H8 H 0.412941980 0.193002850 0.264419590 H9 H 0.207112870 0.105612800 0.495575770 H10 H 0.384539930 0.181619910 0.547350020 H11 H 0.383033280 0.180016530 0.181257770 H12 H 0.206034430 0.104503000 0.234405110 H13 H 0.228827690 0.114053050 0.154924450 H14 H 0.230563870 0.115833390 0.574877730 H15 H 0.622414830 -0.141467030 0.363876940 H16 H 0.625067860 0.020207200 0.363674730 H17 H 0.461402090 -0.156016130 0.364445110 H18 H 0.514162230 0.661324380 0.363321700 H19 H 0.557744530 0.519463640 0.363326980 H20 H 0.367032200 0.543822050 0.363946070 N1 N 0.258187900 0.127590190 0.550445240 N2 N 0.256655570 0.125997840 0.179142290 N3 N 0.492709610 0.602944880 0.363458890 N4 N 0.588422080 -0.106847640 0.363944280 O1 O 0.310278570 0.148761270 0.116522370 O2 O 0.312322190 0.150922540 0.612646590 O3 O 0.422747460 0.699166370 0.363591540 O4 O 0.550637100 -0.249236690 0.364243950 #END data_SH1_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 25.4568 _cell_length_b 12.5311 _cell_length_c 27.2972 _cell_angle_alpha 90.0 _cell_angle_beta 69.1836 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192416280 1.117500820 0.697386200 C2 C 0.186644270 1.236289300 0.686735780 C3 C 0.239562540 1.290482340 0.676596860 C4 C 0.243803060 1.397380720 0.666119750 C5 C 0.195738090 1.454979670 0.665267180 C6 C 0.142339370 1.400969180 0.675432370 C7 C 0.140080210 1.288287870 0.686260950 C8 C 0.254276690 1.109655370 0.692247640 C9 C 0.280977160 1.212939110 0.679968460 C10 C 0.336387720 1.224026670 0.673655430 C11 C 0.367621350 1.133143670 0.679252270 C12 C 0.341028410 1.028940590 0.691608420 C13 C 0.282560120 1.021505150 0.697873490 C14 C 0.151499300 1.080534510 0.750904100 C15 C 0.116660660 0.994660110 0.744417740 C16 C 0.077089270 0.949683230 0.787331510 C17 C 0.070430120 0.987992940 0.838460010 C18 C 0.105346210 1.074392040 0.845290630 C19 C 0.146409830 1.119064110 0.798827750 C20 C 0.177237010 1.043539040 0.659650200 C21 C 0.132419260 0.972008940 0.688539680 C22 C 0.112316310 0.899045450 0.662412330 C23 C 0.135820170 0.893997470 0.606548990 C24 C 0.180936750 0.965732010 0.577209760 C25 C 0.200626250 1.041127500 0.606583190 C26 C 0.203398210 0.960184450 0.523112090 C27 C 0.184352920 0.885707550 0.493205540 C28 C 0.117090350 0.821766030 0.578106440 C29 C 0.098556460 1.110891040 0.894981620 C30 C 0.057922070 1.067446620 0.941673470 C31 C 0.031069040 0.945414170 0.883243750 C32 C 0.096045630 1.457504840 0.674517260 C33 C 0.097482260 1.569648600 0.663820250 C34 C 0.197635030 1.563218700 0.654893170 C35 C 0.371661160 0.941436460 0.696939400 C36 C 0.429871940 0.947277860 0.690850610 C37 C 0.423790440 1.139762860 0.673288830 H1 H 0.283067120 1.439946640 0.658375370 H2 H 0.100608070 1.246680020 0.693930510 H3 H 0.357424010 1.300723540 0.664421110 H4 H 0.262025550 0.944434770 0.707096940 H5 H 0.050392210 0.885094550 0.783517710 H6 H 0.172821690 1.183563190 0.803161310 H7 H 0.078683430 0.844427600 0.683193640 H8 H 0.234252470 1.095249700 0.585362250 H9 H 0.003307030 0.880888480 0.881817170 H10 H 0.124330320 1.175150970 0.900497020 H11 H 0.236987690 1.013208970 0.500900300 H12 H 0.083663420 0.765386990 0.596743040 H13 H 0.125986550 0.765642450 0.505051820 H14 H -0.003220560 0.951363240 0.963440890 H15 H 0.493270420 1.058529100 0.674343020 H16 H 0.446933090 1.214167430 0.664076560 H17 H 0.352270670 0.863524580 0.706131430 H18 H 0.153531790 1.694662920 0.646712300 H19 H 0.235649320 1.609777260 0.646890500 H20 H 0.056106120 1.418071430 0.682027760 N1 N 0.025721870 0.983016640 0.930853060 N2 N 0.139968690 0.818796850 0.525567550 N3 N 0.151760260 1.615387570 0.654347410 N4 N 0.452144080 1.052944290 0.678771180 O1 O 0.200880000 0.873599270 0.445714090 O2 O 0.048213130 1.093052400 0.987243550 O3 O 0.059582220 1.627479700 0.661980350 O4 O 0.460946120 0.875963640 0.694618570 #END data_SH1_00465 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3709 _cell_length_b 14.529 _cell_length_c 28.8618 _cell_angle_alpha 90.0 _cell_angle_beta 126.7691 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.044295260 0.935247760 0.142744680 C2 C 0.110328260 0.922559430 0.116716530 C3 C 0.030643740 0.899340320 0.056098250 C4 C 0.071415410 0.884954560 0.024397300 C5 C 0.192908090 0.892989050 0.051496670 C6 C 0.273627270 0.916340480 0.112488460 C7 C 0.226282370 0.930820000 0.143963880 C8 C -0.081593630 0.916792760 0.090518840 C9 C -0.086877330 0.895815170 0.040055480 C10 C -0.191309380 0.877077470 -0.011466950 C11 C -0.294839570 0.878375220 -0.015084720 C12 C -0.290191410 0.899430360 0.035524990 C13 C -0.178038380 0.918671620 0.088775190 C14 C 0.086644490 0.871086080 0.194034920 C15 C 0.124372760 0.924108360 0.244866890 C16 C 0.165619910 0.880342460 0.295683010 C17 C 0.171149510 0.782175850 0.298195910 C18 C 0.133322240 0.728356670 0.247208290 C19 C 0.090588710 0.777761280 0.194737310 C20 C 0.061827330 1.030564860 0.169710610 C21 C 0.109180420 1.021762980 0.229972930 C22 C 0.131661390 1.098656990 0.262388480 C23 C 0.108128590 1.187474670 0.236389170 C24 C 0.060466410 1.196868070 0.175761340 C25 C 0.038317590 1.113737160 0.143497320 C26 C 0.038008670 1.283212980 0.151007910 C27 C 0.059486310 1.366710210 0.182418540 C28 C 0.129219190 1.267585790 0.267146370 C29 C 0.139033670 0.633314910 0.250109140 C30 C 0.181303370 0.582944830 0.301929880 C31 C 0.212096150 0.734313250 0.348461690 C32 C 0.391127230 0.923939210 0.138312660 C33 C 0.439849620 0.909778610 0.107700010 C34 C 0.238925700 0.879163090 0.021502030 C35 C -0.390978050 0.900512050 0.031549500 C36 C -0.503355780 0.881543480 -0.021057330 C37 C -0.402825940 0.859944200 -0.066103080 H1 H 0.013374550 0.867437940 -0.021196580 H2 H 0.285177080 0.948292470 0.189489020 H3 H -0.197622190 0.861122440 -0.050001160 H4 H -0.172889810 0.934511980 0.126967150 H5 H 0.194497710 0.918579040 0.334474570 H6 H 0.062007490 0.738769760 0.156279360 H7 H 0.167225660 1.093909820 0.307735170 H8 H 0.002765800 1.119407200 0.098225930 H9 H 0.242038480 0.768827650 0.388454910 H10 H 0.111090920 0.592612020 0.212409610 H11 H 0.002537090 1.290967810 0.105920180 H12 H 0.164635690 1.267036270 0.312489730 H13 H 0.121992730 1.408548180 0.264437780 H14 H 0.246446730 0.607445340 0.386584770 H15 H -0.577522380 0.848059500 -0.105805610 H16 H -0.414359410 0.843597180 -0.105884750 H17 H -0.388477030 0.916099730 0.068957570 H18 H 0.386539210 0.876922940 0.025797470 H19 H 0.185191560 0.861552460 -0.024040400 H20 H 0.451944980 0.941290270 0.183678950 N1 N 0.216322320 0.641935440 0.349580090 N2 N 0.106263680 1.350232200 0.241580180 N3 N 0.353590620 0.887167790 0.048101290 N4 N -0.498791880 0.861658410 -0.068258280 O1 O 0.043211250 1.446137140 0.165260840 O2 O 0.190307920 0.499732480 0.309571950 O3 O 0.541355550 0.914594080 0.125819470 O4 O -0.597572730 0.880501200 -0.029657210 #END data_SH1_00466 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.0862 _cell_length_b 15.8295 _cell_length_c 37.4125 _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 0.993016230 0.149498650 0.625299590 C2 C 0.969616140 0.090665670 0.655843930 C3 C 0.980616900 0.003478420 0.645729120 C4 C 0.963235870 -0.059715440 0.669129700 C5 C 0.934216020 -0.039070430 0.703532700 C6 C 0.922997800 0.048539010 0.713899630 C7 C 0.942187670 0.112750600 0.688278490 C8 C 1.018549210 0.086597990 0.596665770 C9 C 1.010584840 0.000987580 0.609493310 C10 C 1.030233370 -0.065282560 0.588123010 C11 C 1.058603650 -0.049402580 0.553145380 C12 C 1.066773040 0.036594820 0.540053990 C13 C 1.045274640 0.104184280 0.563607600 C14 C 0.930732780 0.207936160 0.612548540 C15 C 0.952940070 0.295278300 0.615785750 C16 C 0.905483390 0.358170770 0.605851800 C17 C 0.834036660 0.337055220 0.592290640 C18 C 0.811306380 0.249286850 0.588954830 C19 C 0.863338610 0.185407390 0.599789430 C20 C 1.053168470 0.212796010 0.636150080 C21 C 1.027910710 0.298254440 0.630239030 C22 C 1.073084560 0.364826480 0.638164310 C23 C 1.145180190 0.349413600 0.652285010 C24 C 1.170979100 0.263573120 0.658304360 C25 C 1.121271870 0.195650360 0.649513600 C26 C 1.240900350 0.249346310 0.671995490 C27 C 1.291137080 0.316118180 0.680905730 C28 C 1.193184890 0.414380300 0.660785320 C29 C 0.741988940 0.229525790 0.575786130 C30 C 0.689463720 0.292213780 0.564873960 C31 C 0.783809300 0.398117310 0.581834990 C32 C 0.894852000 0.067841890 0.747282170 C33 C 0.875433760 0.004818070 0.773131200 C34 C 0.915674130 -0.100454060 0.728261210 C35 C 1.094312390 0.051276330 0.506136300 C36 C 1.115992360 -0.015159970 0.482317100 C37 C 1.079343190 -0.114047850 0.530391520 H1 H 0.970978060 -0.125697560 0.662180730 H2 H 0.934198610 0.178434260 0.695545740 H3 H 1.024792140 -0.130168650 0.597125670 H4 H 1.050976300 0.168729830 0.554298810 H5 H 0.920826590 0.424261550 0.608020930 H6 H 0.847344990 0.119609710 0.597494520 H7 H 1.055428820 0.429606410 0.633971680 H8 H 1.139571540 0.131215500 0.653821520 H9 H 0.796098300 0.465018960 0.583400350 H10 H 0.724529460 0.164402960 0.573193410 H11 H 1.260639640 0.185702170 0.676577310 H12 H 1.178549620 0.480213100 0.657167030 H13 H 1.295493330 0.446008000 0.680192150 H14 H 0.680526470 0.421573790 0.561576190 H15 H 1.120916720 -0.145004340 0.481133190 H16 H 1.075124880 -0.179966640 0.537938170 H17 H 1.100612610 0.115040520 0.496134470 H18 H 0.875041850 -0.124585780 0.778378880 H19 H 0.922218620 -0.167266650 0.722796270 H20 H 0.886291730 0.132841350 0.755264420 N1 N 0.716968280 0.376434510 0.569169340 N2 N 1.260698720 0.398037250 0.674037220 N3 N 0.888472120 -0.079212710 0.760432560 N4 N 1.105871880 -0.097266130 0.497622660 O1 O 1.353693130 0.311196570 0.693062060 O2 O 0.627166080 0.282331390 0.552952990 O3 O 0.850338120 0.014293400 0.803188050 O4 O 1.140815640 -0.009831750 0.452028190 #END data_SH1_00467 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3086 _cell_length_b 23.9918 _cell_length_c 25.8575 _cell_angle_alpha 90.0 _cell_angle_beta 26.2413 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366174520 0.422653670 0.722615510 C2 C 0.584683970 0.394002590 0.603336160 C3 C 0.535160340 0.355773300 0.584520840 C4 C 0.706448080 0.325713940 0.483233400 C5 C 0.933965660 0.332314130 0.396400560 C6 C 0.985096230 0.370714740 0.414727040 C7 C 0.798615010 0.401403230 0.522902730 C8 C 0.186607490 0.396701970 0.769896150 C9 C 0.291407540 0.357428850 0.686507430 C10 C 0.161525970 0.329417070 0.711228950 C11 C -0.077677900 0.339194500 0.819670130 C12 C -0.184338930 0.378660480 0.904023080 C13 C -0.040014860 0.407091180 0.873797190 C14 C 0.317060050 0.413502050 0.802917130 C15 C 0.301045540 0.466389510 0.836784500 C16 C 0.257955240 0.467842920 0.908569180 C17 C 0.228928400 0.416907370 0.949759620 C18 C 0.244798430 0.363521520 0.916044680 C19 C 0.290496540 0.364258340 0.840259010 C20 C 0.376406650 0.486412950 0.714283110 C21 C 0.337393780 0.511035440 0.782507430 C22 C 0.339221720 0.567653040 0.787226860 C23 C 0.379842920 0.602203830 0.724471520 C24 C 0.419237630 0.577718150 0.655625030 C25 C 0.415539630 0.517861860 0.653528220 C26 C 0.458441220 0.611559480 0.595164020 C27 C 0.462779030 0.671194610 0.596190780 C28 C 0.383628050 0.659722190 0.726123710 C29 C 0.216394060 0.314435630 0.956435170 C30 C 0.170840430 0.312868770 1.031890860 C31 C 0.184976310 0.415918720 1.022581330 C32 C 1.206027650 0.376788140 0.330072400 C33 C 1.393793930 0.346611450 0.221896730 C34 C 1.113825330 0.302957830 0.292317070 C35 C -0.416145270 0.387824300 1.008784800 C36 C -0.562505020 0.359928550 1.040398970 C37 C -0.217234010 0.312014930 0.849226100 H1 H 0.673727920 0.296728160 0.466981400 H2 H 0.833540240 0.430234540 0.538082680 H3 H 0.236103890 0.299706850 0.650078910 H4 H -0.116582020 0.436671180 0.935634640 H5 H 0.245122700 0.507019590 0.935281640 H6 H 0.302936270 0.324841840 0.814191330 H7 H 0.310390170 0.587178020 0.837829450 H8 H 0.444553460 0.498865200 0.602659010 H9 H 0.170351440 0.453702890 1.052054480 H10 H 0.227856800 0.274480270 0.931871210 H11 H 0.487958110 0.593758430 0.543660640 H12 H 0.355992360 0.681475020 0.775068600 H13 H 0.424791050 0.733299380 0.667930580 H14 H 0.126275810 0.367048750 1.113317730 H15 H -0.542681660 0.301929770 0.972793330 H16 H -0.152244030 0.281949120 0.791665780 H17 H -0.497219330 0.417109310 1.072171150 H18 H 1.456879910 0.288319530 0.136187940 H19 H 1.091286730 0.273487710 0.271378260 H20 H 1.245921140 0.405257580 0.342839430 N1 N 0.158405860 0.367381320 1.060008380 N2 N 0.422293410 0.691203060 0.666236870 N3 N 1.326173910 0.309992840 0.212175930 N4 N -0.441745810 0.322030980 0.951859220 O1 O 0.495445020 0.705052980 0.546603170 O2 O 0.142929480 0.272370700 1.072713860 O3 O 1.594403920 0.348546480 0.141353550 O4 O -0.767839920 0.364627010 1.129699000 #END data_SH1_00468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.8704 _cell_length_b 15.4664 _cell_length_c 42.5838 _cell_angle_alpha 90.0 _cell_angle_beta 148.9565 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235763940 1.198827100 0.696118190 C2 C 0.353222060 1.230921090 0.755437700 C3 C 0.391103120 1.221295630 0.805553540 C4 C 0.494132290 1.246060960 0.862849640 C5 C 0.563872610 1.281409180 0.872825060 C6 C 0.526307890 1.291287110 0.822605320 C7 C 0.417086200 1.264209470 0.763128640 C8 C 0.210623790 1.169852700 0.717713290 C9 C 0.303788220 1.183896120 0.782454550 C10 C 0.298935400 1.162449350 0.811210170 C11 C 0.201491740 1.126176250 0.776955680 C12 C 0.107399890 1.111857680 0.711781270 C13 C 0.116671530 1.135556910 0.683652420 C14 C 0.157298130 1.268045160 0.646159960 C15 C 0.104350330 1.238406720 0.592428210 C16 C 0.030834290 1.290305640 0.542218900 C17 C 0.006764810 1.373747760 0.543209010 C18 C 0.059733020 1.404009310 0.597125780 C19 C 0.136550210 1.346874120 0.648821550 C20 C 0.221936130 1.126488090 0.665168240 C21 C 0.143933260 1.151727620 0.604068310 C22 C 0.119325950 1.096529530 0.568240430 C23 C 0.171063130 1.014012130 0.591520750 C24 C 0.249651290 0.988165380 0.652970930 C25 C 0.272726620 1.048658120 0.688865160 C26 C 0.299301240 0.908103980 0.675075750 C27 C 0.277390260 0.847052990 0.640041090 C28 C 0.149256770 0.955620400 0.557274520 C29 C 0.035831100 1.484931210 0.597604700 C30 C -0.040361440 1.542690320 0.546609780 C31 C -0.066948220 1.428928350 0.493701310 C32 C 0.594504180 1.325604170 0.832761690 C33 C 0.703431120 1.352910860 0.891616940 C34 C 0.668863630 1.307540890 0.929843080 C35 C 0.013425910 1.076682450 0.679034190 C36 C 0.002671000 1.052700870 0.706227560 C37 C 0.192067040 1.103286260 0.803704480 H1 H 0.524535710 1.239506400 0.901258220 H2 H 0.387680790 1.271087860 0.725132730 H3 H 0.367777340 1.172348210 0.859788030 H4 H 0.047321690 1.125347980 0.635088240 H5 H -0.010040590 1.269564960 0.501296910 H6 H 0.176851830 1.368352420 0.689434120 H7 H 0.061028860 1.113941390 0.522195510 H8 H 0.331112080 1.030486750 0.734795160 H9 H -0.110142190 1.411675890 0.451686020 H10 H 0.074794440 1.508070240 0.637500320 H11 H 0.357911240 0.888234910 0.720747880 H12 H 0.091864910 0.969497550 0.511083930 H13 H 0.182694280 0.836071650 0.554940010 H14 H -0.142128480 1.547077180 0.459430740 H15 H 0.093216680 1.052710770 0.790334340 H16 H 0.258071140 1.111702400 0.851963690 H17 H -0.057065530 1.065761590 0.630508200 H18 H 0.809475840 1.359555680 0.979824770 H19 H 0.703514250 1.302525370 0.969807540 H20 H 0.567349340 1.333230020 0.795701070 N1 N -0.088028570 1.507079760 0.495901530 N2 N 0.199148380 0.878435050 0.580342260 N3 N 0.732686520 1.340584520 0.937905370 N4 N 0.099406570 1.069276500 0.770367950 O1 O 0.315975030 0.775067210 0.654655840 O2 O -0.067711920 1.615056830 0.541837170 O3 O 0.770523220 1.383877340 0.905931090 O4 O -0.075647770 1.021370220 0.682073340 #END data_SH1_00469 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4413 _cell_length_b 12.2994 _cell_length_c 29.8693 _cell_angle_alpha 90.0 _cell_angle_beta 53.0478 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674971220 0.829346200 0.823817730 C2 C 0.648790900 0.707116730 0.832437310 C3 C 0.690697470 0.655675340 0.779896560 C4 C 0.676276960 0.546417500 0.778061660 C5 C 0.619687340 0.483635970 0.828257380 C6 C 0.577286960 0.534851140 0.881291000 C7 C 0.594639120 0.650187440 0.880978270 C8 C 0.736294480 0.842202670 0.760749180 C9 C 0.744285720 0.738391390 0.735998810 C10 C 0.796079860 0.731334220 0.679925970 C11 C 0.842110680 0.826933950 0.646069100 C12 C 0.834382130 0.931696510 0.670688820 C13 C 0.778981670 0.934776200 0.729954130 C14 C 0.566335600 0.900340290 0.859876450 C15 C 0.576675140 0.971598880 0.895118810 C16 C 0.489079020 1.042079460 0.930763360 C17 C 0.387598650 1.044827720 0.932931950 C18 C 0.376588040 0.973352610 0.897582320 C19 C 0.471296380 0.900599080 0.860762290 C20 C 0.748464300 0.867704120 0.842216960 C21 C 0.688197060 0.951611970 0.884306860 C22 C 0.738391780 0.997396560 0.906594950 C23 C 0.850433740 0.961860790 0.888072520 C24 C 0.911612020 0.877450470 0.845724330 C25 C 0.854982110 0.831841990 0.823564380 C26 C 1.020084550 0.843619060 0.828085760 C27 C 1.077809090 0.888033010 0.849651210 C28 C 0.905288690 1.005338310 0.909196260 C29 C 0.277942240 0.976672820 0.900006130 C30 C 0.182807530 1.048504260 0.936379150 C31 C 0.296334210 1.114529860 0.968203580 C32 C 0.522589500 0.473301840 0.929660920 C33 C 0.504528710 0.358454760 0.930797110 C34 C 0.602751660 0.372826720 0.828835320 C35 C 0.879252160 1.023782050 0.637521510 C36 C 0.934676760 1.022317710 0.578480870 C37 C 0.895413770 0.824517020 0.589121590 H1 H 0.706961390 0.505834350 0.739132230 H2 H 0.563593920 0.689768840 0.920141850 H3 H 0.803187740 0.654338770 0.660317840 H4 H 0.772422260 1.012194850 0.749043400 H5 H 0.494714280 1.096436990 0.957669000 H6 H 0.464609230 0.846691910 0.834095370 H7 H 0.694940000 1.060550810 0.938259110 H8 H 0.899308870 0.768812490 0.791944880 H9 H 0.297182260 1.170541950 0.995960810 H10 H 0.268883370 0.923825000 0.873870810 H11 H 1.066359220 0.780848880 0.796589560 H12 H 0.866084470 1.068512740 0.940842670 H13 H 1.050237860 1.002634350 0.906713760 H14 H 0.135466330 1.166695610 0.995338560 H15 H 0.976843880 0.913201560 0.516607160 H16 H 0.904950690 0.750040330 0.567318420 H17 H 0.873950940 1.102150800 0.655428420 H18 H 0.537189060 0.234656150 0.876713230 H19 H 0.631533800 0.328052610 0.791268950 H20 H 0.490711960 0.510618870 0.969349860 N1 N 0.201902180 1.115383940 0.969373130 N2 N 1.010710380 0.970343840 0.891006820 N3 N 0.549221190 0.315784800 0.876678410 N4 N 0.937956690 0.915721960 0.558287160 O1 O 1.172806160 0.864730170 0.837343310 O2 O 0.092082130 1.058499390 0.942068560 O3 O 0.457751340 0.296226540 0.970664600 O4 O 0.977160530 1.097844040 0.545239330 #END data_SH1_00470 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9889 _cell_length_b 15.5898 _cell_length_c 24.2981 _cell_angle_alpha 90.0 _cell_angle_beta 87.8356 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768143320 0.766587760 0.878640030 C2 C 0.641010870 0.758570880 0.922236040 C3 C 0.684707380 0.795203620 0.973802670 C4 C 0.587579860 0.794826940 1.018416200 C5 C 0.443085670 0.758097580 1.013745630 C6 C 0.398326290 0.721113240 0.961976430 C7 C 0.504745280 0.723120220 0.916208560 C8 C 0.889090410 0.811704740 0.910818790 C9 C 0.836610950 0.827744420 0.966810660 C10 C 0.927166850 0.867576170 1.002783850 C11 C 1.073522460 0.893163230 0.984720870 C12 C 1.127101900 0.877230490 0.928427580 C13 C 1.027375560 0.835056100 0.892153990 C14 C 0.818409240 0.680067030 0.854332010 C15 C 0.804426620 0.680074180 0.795290150 C16 C 0.843379020 0.608913870 0.765273550 C17 C 0.897833820 0.534795980 0.792562830 C18 C 0.912216100 0.534323610 0.851974310 C19 C 0.869675000 0.610897630 0.881707650 C20 C 0.724021290 0.816010360 0.827172770 C21 C 0.746624410 0.763315870 0.778659720 C22 C 0.714153120 0.795004840 0.728093840 C23 C 0.657899850 0.880264630 0.723539480 C24 C 0.634868610 0.933674940 0.772185010 C25 C 0.670816090 0.897286020 0.824488910 C26 C 0.580317240 1.016157910 0.767316890 C27 C 0.543905400 1.053469020 0.715629220 C28 C 0.623148100 0.915586850 0.673421290 C29 C 0.965086470 0.462207730 0.877996200 C30 C 1.007951300 0.385420590 0.849105920 C31 C 0.938894630 0.461049460 0.764237100 C32 C 0.258128720 0.685695790 0.957897830 C33 C 0.150736620 0.683106160 1.002985290 C34 C 0.340365280 0.755969450 1.057553920 C35 C 1.269033330 0.902278360 0.911354330 C36 C 1.369855430 0.944315480 0.946852340 C37 C 1.169852520 0.933688660 1.019362980 H1 H 0.617690790 0.821930830 1.057607500 H2 H 0.473305090 0.695839870 0.877275510 H3 H 0.890407490 0.880365180 1.045051590 H4 H 1.065422990 0.822641010 0.850025400 H5 H 0.833919030 0.607280870 0.720885140 H6 H 0.879633630 0.611717670 0.926040960 H7 H 0.730135420 0.756732600 0.691025990 H8 H 0.654369810 0.936181940 0.861213620 H9 H 0.931838680 0.455759390 0.719942530 H10 H 0.976228400 0.461190930 0.922195470 H11 H 0.562765850 1.056443340 0.803263460 H12 H 0.636821700 0.880402430 0.635099700 H13 H 0.545202370 1.021323800 0.633473860 H14 H 1.019586670 0.338514990 0.769899350 H15 H 1.376760070 0.986700830 1.026918810 H16 H 1.139210500 0.948071550 1.061928870 H17 H 1.309997060 0.890722720 0.869545390 H18 H 0.130679720 0.719719350 1.084293190 H19 H 0.364269070 0.782039020 1.097608300 H20 H 0.223702070 0.658004450 0.919556980 N1 N 0.989777240 0.392259180 0.790974070 N2 N 0.570377410 0.995972910 0.670352000 N3 N 0.205214920 0.720999860 1.051989850 N4 N 1.306937770 0.957062210 1.001260520 O1 O 0.495376890 1.125037960 0.706387850 O2 O 1.055715010 0.318362430 0.867562640 O3 O 0.024624530 0.653740800 1.004202970 O4 O 1.496718130 0.969154800 0.936422730 #END data_SH1_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 34.493 _cell_length_b 16.394 _cell_length_c 13.312 _cell_angle_alpha 90.0 _cell_angle_beta 77.3564 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.099981210 0.262798350 0.968842410 C2 C 0.117796670 0.322224050 0.881996400 C3 C 0.112785360 0.405369070 0.918527180 C4 C 0.126582870 0.468363870 0.853307850 C5 C 0.145920280 0.451520400 0.749146640 C6 C 0.151072220 0.367990710 0.711835720 C7 C 0.136009560 0.303817330 0.783613180 C8 C 0.084262440 0.320887050 1.058855300 C9 C 0.092253640 0.404550370 1.026825480 C10 C 0.080684320 0.466532330 1.095415710 C11 C 0.060713310 0.448116930 1.198621820 C12 C 0.052568960 0.364057150 1.231409980 C13 C 0.065362680 0.300997710 1.156202020 C14 C 0.067747540 0.207415770 0.942625210 C15 C 0.078362600 0.122703410 0.949871570 C16 C 0.053656560 0.062770290 0.929529640 C17 C 0.017395130 0.084359680 0.901169880 C18 C 0.006514580 0.169492220 0.893727180 C19 C 0.033565150 0.230301820 0.915921890 C20 C 0.130127300 0.200665940 0.991871320 C21 C 0.116560620 0.118570080 0.980023000 C22 C 0.139051580 0.053527810 0.996931660 C23 C 0.175933520 0.067199650 1.026280670 C24 C 0.189778420 0.149655260 1.038356530 C25 C 0.164982330 0.216077620 1.019660370 C26 C 0.225546430 0.162218670 1.066794880 C27 C 0.250624550 0.096898930 1.085719390 C28 C 0.199887990 0.003660510 1.044341790 C29 C -0.028674510 0.189737740 0.866205140 C30 C -0.055963950 0.130087160 0.843827410 C31 C -0.008715770 0.026240030 0.879766220 C32 C 0.169839010 0.352350560 0.610809710 C33 C 0.185019630 0.415399360 0.538262200 C34 C 0.160452350 0.512888530 0.679824620 C35 C 0.033211520 0.346891010 1.331546660 C36 C 0.020256730 0.408815350 1.407461030 C37 C 0.048345470 0.508409680 1.271221070 H1 H 0.123190410 0.531349630 0.878847300 H2 H 0.139587310 0.241147360 0.757151370 H3 H 0.086333380 0.529878700 1.073287990 H4 H 0.059541950 0.237952470 1.179265880 H5 H 0.060945710 -0.001305910 0.934419940 H6 H 0.025944970 0.294106140 0.910755880 H7 H 0.129527540 -0.008728240 0.988550690 H8 H 0.174827610 0.277989300 1.028305560 H9 H -0.002993450 -0.038568100 0.883418480 H10 H -0.037052910 0.252914640 0.860449880 H11 H 0.236123720 0.223342980 1.075992770 H12 H 0.191898170 -0.059662730 1.037149820 H13 H 0.251805410 -0.028597580 1.084913860 H14 H -0.061574440 0.005324190 0.837724610 H15 H 0.020662930 0.533873330 1.420444520 H16 H 0.053173980 0.572622440 1.253504730 H17 H 0.027005270 0.284537310 1.356737790 H18 H 0.189070990 0.540604120 0.532026040 H19 H 0.157908960 0.576806650 0.700997710 H20 H 0.173827220 0.290403730 0.582262500 N1 N -0.042625730 0.048299670 0.853276690 N2 N 0.234446180 0.018307880 1.071850160 N3 N 0.178517330 0.495272070 0.582274330 N4 N 0.029622500 0.489321110 1.367777900 O1 O 0.282563120 0.100600850 1.111006300 O2 O -0.087645320 0.140676370 0.818917900 O3 O 0.201984430 0.408936710 0.447881070 O4 O 0.003032720 0.400987940 1.497445430 #END data_SH1_00472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4133 _cell_length_b 22.3976 _cell_length_c 19.2579 _cell_angle_alpha 90.0 _cell_angle_beta 39.4611 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.570887370 0.828398540 0.374031590 C2 C 0.631082930 0.850289440 0.409066590 C3 C 0.534913760 0.894610910 0.494286060 C4 C 0.568089350 0.920145680 0.537568140 C5 C 0.698024360 0.902791290 0.498127580 C6 C 0.795334110 0.858209990 0.412376920 C7 C 0.755440350 0.832655490 0.369515260 C8 C 0.430089290 0.864952280 0.448339690 C9 C 0.411833670 0.903586660 0.518339590 C10 C 0.292935040 0.940209290 0.591342820 C11 C 0.187195630 0.940033500 0.597965260 C12 C 0.204845840 0.901269020 0.527771890 C13 C 0.332008990 0.863544470 0.452248830 C14 C 0.677272650 0.837581720 0.251998200 C15 C 0.708920630 0.781204760 0.200500270 C16 C 0.801801960 0.779183820 0.091388020 C17 C 0.867138700 0.832990150 0.028820110 C18 C 0.835788760 0.889895960 0.080097840 C19 C 0.737226710 0.889616980 0.195272630 C20 C 0.545123820 0.760763070 0.386725490 C21 C 0.628005580 0.734165620 0.282997520 C22 C 0.620916180 0.674023060 0.275813720 C23 C 0.531350810 0.637758280 0.371197710 C24 C 0.447623550 0.664214860 0.475875280 C25 C 0.458840810 0.727780010 0.479097200 C26 C 0.361233880 0.628686670 0.567750550 C27 C 0.348698120 0.565362560 0.566141480 C28 C 0.520119100 0.576677500 0.368640010 C29 C 0.899638680 0.941744520 0.018756830 C30 C 0.997985940 0.942906050 -0.095930240 C31 C 0.961886220 0.833557300 -0.081832420 C32 C 0.920907010 0.841727560 0.374758930 C33 C 0.962418850 0.866660980 0.416400940 C34 C 0.736954450 0.927171080 0.538956880 C35 C 0.101787650 0.901441930 0.534852130 C36 C -0.025436830 0.938667100 0.609485680 C37 C 0.064828040 0.976167700 0.670324860 H1 H 0.497673700 0.953536590 0.601635730 H2 H 0.826698210 0.799337390 0.305534270 H3 H 0.276687460 0.969644780 0.644831770 H4 H 0.346992160 0.834340500 0.399250400 H5 H 0.827367510 0.737410940 0.050762320 H6 H 0.712575570 0.931639260 0.234903520 H7 H 0.682096470 0.652955320 0.198876930 H8 H 0.397160520 0.748289990 0.556460500 H9 H 0.991339970 0.793245440 -0.126638680 H10 H 0.877027770 0.984330610 0.056129080 H11 H 0.298482710 0.647930040 0.646055250 H12 H 0.578646540 0.553254560 0.294208490 H13 H 0.427464610 0.498943470 0.457013910 H14 H 1.091053570 0.884842010 -0.219690230 H15 H -0.122181800 1.001700760 0.728042560 H16 H 0.042982980 1.006419430 0.725616410 H17 H 0.113887870 0.872762870 0.482983020 H18 H 0.887514320 0.928100950 0.530692930 H19 H 0.670911210 0.960644640 0.602887050 H20 H 0.994072750 0.808587990 0.310966540 N1 N 1.021766570 0.884842950 -0.138673930 N2 N 0.435028990 0.543651450 0.459640980 N3 N 0.859852650 0.910009420 0.500311840 N4 N -0.032885080 0.975078320 0.674809050 O1 O 0.276433450 0.529743510 0.641483250 O2 O 1.060456370 0.985631160 -0.157974990 O3 O 1.069824600 0.855639570 0.389710920 O4 O -0.123020610 0.942587440 0.622864950 #END data_SH1_00473 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3388 _cell_length_b 12.4101 _cell_length_c 25.3618 _cell_angle_alpha 90.0 _cell_angle_beta 59.9462 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273663320 0.752446410 0.311453900 C2 C 0.294655580 0.797064450 0.250641680 C3 C 0.198719900 0.874758980 0.261051120 C4 C 0.199683050 0.924643710 0.212807040 C5 C 0.295820990 0.899542570 0.152234230 C6 C 0.392688840 0.821432920 0.141406740 C7 C 0.387484620 0.771138750 0.193777310 C8 C 0.155502660 0.812955070 0.357694730 C9 C 0.113516650 0.884494870 0.326603310 C10 C 0.009210000 0.946410690 0.359352860 C11 C -0.057781930 0.939958500 0.424296660 C12 C -0.016078770 0.868137520 0.455902060 C13 C 0.094332870 0.804612480 0.419306600 C14 C 0.258870120 0.629552330 0.316453410 C15 C 0.352454370 0.582205800 0.327646740 C16 C 0.356186340 0.473091940 0.333653010 C17 C 0.267253640 0.406403560 0.328815930 C18 C 0.172789550 0.453489100 0.317558640 C19 C 0.172853790 0.568847710 0.311575570 C20 C 0.385653700 0.770221190 0.321011090 C21 C 0.430091470 0.668341780 0.330435360 C22 C 0.529754220 0.665652800 0.339885270 C23 C 0.589496980 0.763886690 0.340374110 C24 C 0.545287750 0.866727280 0.330922950 C25 C 0.439959380 0.865190630 0.321172740 C26 C 0.603830980 0.961393990 0.331475790 C27 C 0.708759680 0.964528740 0.341100160 C28 C 0.690711890 0.765903310 0.349710180 C29 C 0.087091500 0.388175140 0.312957160 C30 C 0.085568940 0.273239910 0.318776260 C31 C 0.266689430 0.295550690 0.334525710 C32 C 0.485362040 0.797699470 0.082561120 C33 C 0.492077920 0.846911960 0.029883800 C34 C 0.301335580 0.947569610 0.101741260 C35 C -0.081635590 0.862509940 0.518814700 C36 C -0.191695660 0.925088380 0.555996660 C37 C -0.163907330 1.000754210 0.459705700 H1 H 0.128698920 0.983293440 0.219403270 H2 H 0.458953110 0.712688160 0.186578240 H3 H -0.024262240 1.000784390 0.337094800 H4 H 0.126817540 0.750595350 0.442088520 H5 H 0.425540140 0.435539420 0.342072590 H6 H 0.103096100 0.605386460 0.303164710 H7 H 0.564934590 0.590187540 0.347077380 H8 H 0.405693200 0.941123150 0.314050630 H9 H 0.333631420 0.253701140 0.342949150 H10 H 0.016397150 0.422407800 0.304589490 H11 H 0.571668590 1.038365800 0.324487120 H12 H 0.729790740 0.693124320 0.357121400 H13 H 0.819207790 0.860228720 0.356796270 H14 H 0.182191340 0.153654210 0.334010700 H15 H -0.302732810 1.037884170 0.546300120 H16 H -0.201585810 1.056317410 0.439993370 H17 H -0.051391060 0.809318280 0.542784410 H18 H 0.396163670 0.957983980 0.008553010 H19 H 0.233063600 1.006630230 0.105568180 H20 H 0.557898900 0.739690140 0.074000960 N1 N 0.181909980 0.234785060 0.329772230 N2 N 0.745113700 0.859507230 0.349930420 N3 N 0.392849190 0.922412930 0.045272330 N4 N -0.225076220 0.993066910 0.520724740 O1 O 0.767513990 1.042646040 0.342528330 O2 O 0.015005640 0.207908000 0.315571100 O3 O 0.568927220 0.832400680 -0.023818610 O4 O -0.256734220 0.926802100 0.611466300 #END data_SH1_00474 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.8851 _cell_length_b 29.0036 _cell_length_c 13.1907 _cell_angle_alpha 90.0 _cell_angle_beta 104.2926 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.420632060 1.395360220 0.440653190 C2 C 0.483365320 1.444597290 0.462121750 C3 C 0.428270980 1.473154570 0.370730480 C4 C 0.470514370 1.518496920 0.372860110 C5 C 0.569164100 1.537401800 0.465709840 C6 C 0.625061540 1.508869240 0.557995680 C7 C 0.577191970 1.461318390 0.551730280 C8 C 0.323844540 1.398852740 0.327250960 C9 C 0.330582750 1.445144570 0.288146830 C10 C 0.252122660 1.455878930 0.188241950 C11 C 0.163708620 1.421151650 0.122972550 C12 C 0.156391130 1.374485460 0.161795420 C13 C 0.241130740 1.364946820 0.267599790 C14 C 0.548928810 1.358771660 0.456208370 C15 C 0.530005400 1.325326780 0.533293360 C16 C 0.632318320 1.289558440 0.559183370 C17 C 0.757633950 1.285469630 0.509691610 C18 C 0.777404720 1.318999170 0.432030920 C19 C 0.666490330 1.356037870 0.407532330 C20 C 0.326396460 1.379226930 0.517055180 C21 C 0.393744420 1.337853120 0.570554960 C22 C 0.327701040 1.317561940 0.642488770 C23 C 0.192134970 1.337462150 0.664363440 C24 C 0.123702540 1.379099040 0.610822340 C25 C 0.197689450 1.399131260 0.535728330 C26 C -0.007591010 1.398093250 0.632599490 C27 C -0.082827630 1.378655790 0.707068780 C28 C 0.120529120 1.318389120 0.736411270 C29 C 0.899162530 1.314718160 0.384561580 C30 C 1.010685700 1.278103430 0.407927380 C31 C 0.864547660 1.249970810 0.532871580 C32 C 0.720568490 1.527520060 0.647514430 C33 C 0.769437950 1.574754020 0.655225230 C34 C 0.615561220 1.583047450 0.472223760 C35 C 0.070411590 1.341112380 0.097937450 C36 C -0.014662340 1.349952980 -0.007546740 C37 C 0.082073600 1.430093150 0.021273450 H1 H 0.430708490 1.540674620 0.305266620 H2 H 0.617739550 1.439521620 0.619796260 H3 H 0.255302530 1.490387550 0.157003110 H4 H 0.237027790 1.330335870 0.297888410 H5 H 0.620670500 1.263983640 0.616835200 H6 H 0.679402870 1.381369770 0.349808640 H7 H 0.376029320 1.286473900 0.683738830 H8 H 0.148264980 1.430185440 0.495031100 H9 H 0.858678350 1.223482110 0.589709140 H10 H 0.914914660 1.339484910 0.326654960 H11 H -0.059444850 1.429077030 0.593189940 H12 H 0.163602290 1.287407550 0.779882690 H13 H -0.058567410 1.323650100 0.808354440 H14 H 1.059085070 1.220859910 0.502556150 H15 H -0.059582880 1.403612060 -0.112773450 H16 H 0.081047670 1.463868280 -0.014020910 H17 H 0.064198080 1.306274390 0.126066980 H18 H 0.741850240 1.633385370 0.564655280 H19 H 0.579453660 1.606764500 0.407275700 H20 H 0.762812200 1.506584330 0.716630440 N1 N 0.981304860 1.246972680 0.485092680 N2 N -0.006889430 1.337849860 0.755449390 N3 N 0.708445860 1.599911850 0.560579670 N4 N -0.000160660 1.396758050 -0.038369230 O1 O -0.198353900 1.392295790 0.732519180 O2 O 1.122075650 1.270878330 0.371303690 O3 O 0.852876410 1.594871310 0.729580430 O4 O -0.093933040 1.323423350 -0.070722020 #END data_SH1_00475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 29.1362 _cell_length_b 13.2614 _cell_length_c 49.4487 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.545906980 0.749964770 0.724123660 C2 C 0.575093330 0.844109430 0.729489470 C3 C 0.564027800 0.886390320 0.755617170 C4 C 0.586148590 0.971001110 0.764467100 C5 C 0.620159570 1.017203260 0.747772260 C6 C 0.631478740 0.975071000 0.721452070 C7 C 0.607195370 0.885852250 0.713066420 C8 C 0.516995810 0.743007390 0.749975600 C9 C 0.528454980 0.824478570 0.768162330 C10 C 0.506624780 0.832591000 0.792512620 C11 C 0.472527230 0.760237330 0.799839100 C12 C 0.460814160 0.678037210 0.781637560 C13 C 0.484801010 0.672858470 0.756223750 C14 C 0.516938060 0.757609920 0.698308500 C15 C 0.527941180 0.675894950 0.680102960 C16 C 0.505987510 0.668313310 0.655778960 C17 C 0.472206070 0.741447730 0.648501380 C18 C 0.460950860 0.823893950 0.666722910 C19 C 0.485057940 0.828503660 0.692105080 C20 C 0.574612980 0.655139140 0.718719570 C21 C 0.563258770 0.613150470 0.692600890 C22 C 0.584943670 0.528044000 0.683717980 C23 C 0.618793590 0.481050030 0.700367020 C24 C 0.630399140 0.522879620 0.726678290 C25 C 0.606564640 0.612629690 0.735103000 C26 C 0.663238590 0.476781070 0.742641660 C27 C 0.687319050 0.387446570 0.734601650 C28 C 0.641811390 0.394836570 0.692389920 C29 C 0.428177300 0.894316520 0.659478920 C30 C 0.403834560 0.890978180 0.634310990 C31 C 0.448926560 0.737433230 0.624152730 C32 C 0.664469140 1.020414120 0.705441470 C33 C 0.688990640 1.109219200 0.713440730 C34 C 0.643604080 1.102909330 0.755710650 C35 C 0.427742150 0.608363220 0.788931090 C36 C 0.403509380 0.612283860 0.814129920 C37 C 0.449361180 0.764802210 0.824218270 H1 H 0.578466370 1.004238820 0.784008360 H2 H 0.615187430 0.853372450 0.693500130 H3 H 0.514604510 0.893074770 0.806533270 H4 H 0.476515940 0.612074090 0.742392150 H5 H 0.513627890 0.607662560 0.641744510 H6 H 0.477117250 0.889469160 0.705949730 H7 H 0.577038660 0.495011310 0.664182700 H8 H 0.614769060 0.644885450 0.754665460 H9 H 0.455129620 0.678654540 0.609373540 H10 H 0.419543130 0.955967620 0.672894480 H11 H 0.672131990 0.507301290 0.762257410 H12 H 0.635339040 0.358597900 0.673121250 H13 H 0.690199090 0.289100060 0.702457820 H14 H 0.400426920 0.803738670 0.599954970 H15 H 0.400640990 0.699631350 0.848483320 H16 H 0.455896960 0.823450070 0.838984980 H17 H 0.418767840 0.546897050 0.775531990 H18 H 0.692436790 1.207553900 0.745568450 H19 H 0.637366790 1.139323550 0.774982330 H20 H 0.673152950 0.989663180 0.685819020 N1 N 0.417308400 0.807259350 0.617833240 N2 N 0.673504670 0.352228720 0.708463900 N3 N 0.675432910 1.144787130 0.739591270 N4 N 0.417443780 0.695698130 0.830585540 O1 O 0.716750160 0.340505380 0.746905200 O2 O 0.374440230 0.948525990 0.625803150 O3 O 0.718591900 1.155483270 0.701094060 O4 O 0.373871830 0.555430400 0.822677590 #END data_SH1_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 50.2813 _cell_length_b 8.6416 _cell_length_c 24.5219 _cell_angle_alpha 90.0 _cell_angle_beta 51.8022 _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 0.109538900 0.553845830 0.419744080 C2 C 0.082728350 0.679227900 0.463382950 C3 C 0.059301150 0.630644630 0.534960560 C4 C 0.033271340 0.725501660 0.583006140 C5 C 0.029391000 0.872476160 0.562062170 C6 C 0.052872790 0.922154810 0.490113340 C7 C 0.079866980 0.817967690 0.441525670 C8 C 0.098918630 0.428489570 0.474043970 C9 C 0.069216250 0.477113780 0.541489730 C10 C 0.055438160 0.382277280 0.597601990 C11 C 0.070546570 0.235287940 0.589158290 C12 C 0.100443600 0.185572540 0.521433180 C13 C 0.113975940 0.289736250 0.463982730 C14 C 0.110659170 0.496158730 0.359203410 C15 C 0.144042460 0.518585670 0.294175980 C16 C 0.150631350 0.474963760 0.233342420 C17 C 0.124388130 0.407270980 0.234472910 C18 C 0.090728040 0.384332510 0.299725990 C19 C 0.085089060 0.432266130 0.362360280 C20 C 0.145849750 0.611550470 0.382345860 C21 C 0.165590620 0.589249310 0.308346540 C22 C 0.198804150 0.632942460 0.265019700 C23 C 0.213818920 0.700584510 0.293278740 C24 C 0.194107610 0.723384870 0.367703390 C25 C 0.159225800 0.675374160 0.411110450 C26 C 0.208894470 0.789020960 0.394532940 C27 C 0.243562290 0.837524540 0.352164410 C28 C 0.247309180 0.746953020 0.251862660 C29 C 0.065493570 0.318657110 0.300242010 C30 C 0.070624700 0.270252890 0.238452990 C31 C 0.129643900 0.360971810 0.174492700 C32 C 0.048883980 1.064720470 0.470377240 C33 C 0.022181220 1.169950420 0.517977670 C34 C 0.003515490 0.973072340 0.608480000 C35 C 0.114878930 0.042990790 0.513825270 C36 C 0.101773370 -0.062220890 0.570378340 C37 C 0.057667750 0.134703190 0.644132530 H1 H 0.015333910 0.691721590 0.637086890 H2 H 0.097622180 0.853075820 0.387647320 H3 H 0.033138370 0.416085100 0.648810770 H4 H 0.136262020 0.254609900 0.413086260 H5 H 0.175490250 0.490566270 0.183814480 H6 H 0.060142610 0.416071020 0.411510110 H7 H 0.214178190 0.617441570 0.209255170 H8 H 0.144136930 0.691465860 0.466740640 H9 H 0.153916260 0.373695710 0.123640970 H10 H 0.040355090 0.301065540 0.348527550 H11 H 0.194448140 0.806504860 0.449848160 H12 H 0.263842510 0.734329520 0.195922240 H13 H 0.285322440 0.843930210 0.249130210 H14 H 0.108564610 0.264036180 0.132906740 H15 H 0.062794890 -0.075830000 0.675242600 H16 H 0.035481140 0.162279140 0.696353760 H17 H 0.137133320 0.004879840 0.463646070 H18 H -0.018556820 1.183592010 0.621684900 H19 H -0.015110070 0.945518450 0.663045640 H20 H 0.066220800 1.102809280 0.416961030 N1 N 0.104490310 0.297600920 0.177094200 N2 N 0.260773020 0.810287200 0.279855090 N3 N 0.000471440 1.110640510 0.587332420 N4 N 0.072401170 -0.002877070 0.634687740 O1 O 0.259229360 0.896388880 0.369917550 O2 O 0.050405210 0.211404610 0.232610110 O3 O 0.016197360 1.297790320 0.506583810 O4 O 0.112305320 -0.190064130 0.569859520 #END data_SH1_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 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.0518 _cell_length_b 24.2578 _cell_length_c 13.2251 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324403330 0.931392090 0.220468720 C2 C 0.270988940 0.891223860 0.211079310 C3 C 0.271557310 0.852330580 0.293815710 C4 C 0.227728530 0.812687240 0.300142950 C5 C 0.181517790 0.809964260 0.224676210 C6 C 0.180653560 0.848971780 0.141188020 C7 C 0.227840760 0.889944400 0.137984770 C8 C 0.355530180 0.911281460 0.317393420 C9 C 0.323322260 0.864614670 0.358919150 C10 C 0.343450930 0.840150870 0.445686480 C11 C 0.396353000 0.860955360 0.494880780 C12 C 0.429003010 0.907909430 0.453525850 C13 C 0.405944730 0.932201140 0.361954440 C14 C 0.366331930 0.931085190 0.127945720 C15 C 0.370185660 0.985666420 0.084688990 C16 C 0.405319120 0.994680710 0.001242890 C17 C 0.438095660 0.949941490 -0.042761300 C18 C 0.434438850 0.894895910 0.000367180 C19 C 0.396793520 0.887568970 0.088276560 C20 C 0.304746060 0.991979480 0.225448110 C21 C 0.332472760 1.022953810 0.144390770 C22 C 0.321007890 1.078040040 0.134706700 C23 C 0.281563860 1.104695440 0.204999040 C24 C 0.253496280 1.073787030 0.286772550 C25 C 0.267047180 1.015856460 0.293676920 C26 C 0.215359170 1.100001760 0.354431940 C27 C 0.201333030 1.157605650 0.348772240 C28 C 0.268362800 1.160324840 0.198772140 C29 C 0.466369250 0.851855160 -0.042834060 C30 C 0.504053620 0.858346890 -0.130313070 C31 C 0.474337250 0.956711330 -0.127193520 C32 C 0.135698200 0.845968230 0.068495510 C33 C 0.088374360 0.805489920 0.070410180 C34 C 0.136069900 0.770707010 0.227324210 C35 C 0.480185450 0.927735770 0.501771740 C36 C 0.503811630 0.904106160 0.592943500 C37 C 0.418734330 0.837801820 0.582849150 H1 H 0.227142780 0.782989960 0.361524070 H2 H 0.227919070 0.919380170 0.076277530 H3 H 0.320075480 0.805049920 0.478417290 H4 H 0.429706740 0.967248360 0.330009680 H5 H 0.408977050 1.035284380 -0.032694850 H6 H 0.393512620 0.846802440 0.121468380 H7 H 0.341265410 1.102230930 0.074491390 H8 H 0.246529320 0.992146640 0.354184410 H9 H 0.479699490 0.996265250 -0.164217040 H10 H 0.463963350 0.810728580 -0.011320370 H11 H 0.194236190 1.077377410 0.415563980 H12 H 0.287257730 1.186487820 0.140301510 H13 H 0.221662560 1.225089950 0.260799250 H14 H 0.531104260 0.919218110 -0.228850960 H15 H 0.484678790 0.841007700 0.691925670 H16 H 0.397291120 0.802733540 0.618882420 H17 H 0.504819130 0.962660350 0.471622850 H18 H 0.060052850 0.740211650 0.157840940 H19 H 0.133214250 0.740050920 0.286736330 H20 H 0.134637840 0.874801720 0.006048840 N1 N 0.504668940 0.913885080 -0.167000010 N2 N 0.231084770 1.184324720 0.265938210 N3 N 0.093168500 0.769105100 0.155302340 N4 N 0.468599800 0.858228240 0.627523240 O1 O 0.168567100 1.184989980 0.403800750 O2 O 0.534104530 0.823631650 -0.174700160 O3 O 0.046627950 0.798920280 0.010865360 O4 O 0.548270490 0.917999940 0.641830220 #END data_SH1_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 21.0539 _cell_length_b 17.1918 _cell_length_c 22.4343 _cell_angle_alpha 90.0 _cell_angle_beta 55.8014 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233256180 0.659486640 0.291270190 C2 C 0.155496440 0.696735480 0.346982910 C3 C 0.095748230 0.663125040 0.341980580 C4 C 0.021650870 0.688053760 0.386945340 C5 C 0.003728750 0.747356190 0.438735190 C6 C 0.063562690 0.781451940 0.444084100 C7 C 0.140700510 0.753157220 0.395482840 C8 C 0.211529270 0.601023920 0.253923600 C9 C 0.130057900 0.604514040 0.285000630 C10 C 0.098352570 0.557023820 0.259565080 C11 C 0.146126300 0.504094450 0.202258670 C12 C 0.228172220 0.500259160 0.170715400 C13 C 0.258747580 0.551522280 0.199433840 C14 C 0.294010380 0.718573420 0.239234530 C15 C 0.360331910 0.714862780 0.242846040 C16 C 0.421556990 0.762833780 0.200668190 C17 C 0.419555800 0.816469260 0.153150730 C18 C 0.353001340 0.820526800 0.149224010 C19 C 0.289997910 0.768748730 0.194775280 C20 C 0.271979470 0.621620480 0.324958780 C21 C 0.346840600 0.655497130 0.295339910 C22 C 0.391396900 0.630119970 0.318023550 C23 C 0.363559100 0.570099160 0.371029510 C24 C 0.288273310 0.535728540 0.401081320 C25 C 0.243586360 0.564502970 0.375374580 C26 C 0.261856560 0.477637750 0.452398400 C27 C 0.305491820 0.448258630 0.478643780 C28 C 0.406200320 0.542211730 0.395948380 C29 C 0.351652550 0.872677790 0.103017140 C30 C 0.413788220 0.924660890 0.057288670 C31 C 0.479888750 0.866351370 0.109254880 C32 C 0.045587390 0.838858370 0.494426670 C33 C -0.030826680 0.867759460 0.543237110 C34 C -0.070248020 0.774785440 0.485567850 C35 C 0.273923200 0.448784080 0.115238430 C36 C 0.244538270 0.397327290 0.085953870 C37 C 0.117109590 0.454710160 0.174430430 H1 H -0.024272910 0.663750530 0.384275300 H2 H 0.186066050 0.777905080 0.398696020 H3 H 0.037324540 0.558513480 0.281981770 H4 H 0.319809430 0.549476070 0.176575150 H5 H 0.472049840 0.761193560 0.202373670 H6 H 0.239877970 0.770957980 0.192576810 H7 H 0.447827410 0.654609850 0.296623450 H8 H 0.187304940 0.539550390 0.397172090 H9 H 0.531693060 0.867276190 0.108686230 H10 H 0.302399030 0.876160220 0.099679190 H11 H 0.205907360 0.451667200 0.475112400 H12 H 0.462842680 0.564462250 0.376540540 H13 H 0.410192640 0.465635250 0.463807810 H14 H 0.520901310 0.952546170 0.033105030 H15 H 0.141651250 0.369541030 0.100446800 H16 H 0.056712810 0.453667990 0.194671840 H17 H 0.335053100 0.445467670 0.091383530 H18 H -0.139804730 0.850373240 0.567844690 H19 H -0.118324360 0.752695470 0.485349390 H20 H 0.089688180 0.864618610 0.498855850 N1 N 0.476450170 0.916218270 0.065063160 N2 N 0.378572900 0.485703410 0.445859720 N3 N -0.085456120 0.830632470 0.533752320 N4 N 0.163392870 0.405495420 0.120505530 O1 O 0.288205110 0.397540930 0.523480500 O2 O 0.418973330 0.972802170 0.014690750 O3 O -0.053346970 0.917865310 0.589562630 O4 O 0.279156660 0.349813830 0.037390960 #END data_SH1_00479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 8.9775 _cell_length_b 9.6975 _cell_length_c 35.7668 _cell_angle_alpha 90.0 _cell_angle_beta 89.946 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.500172340 0.249123090 0.624357640 C2 C 0.553032400 0.149905730 0.593701090 C3 C 0.533188110 0.008664880 0.605559030 C4 C 0.573300190 -0.096922280 0.582362390 C5 C 0.634772900 -0.066825990 0.546443240 C6 C 0.655066670 0.075077400 0.534317680 C7 C 0.611023460 0.182557550 0.559795050 C8 C 0.448033890 0.149458140 0.654984690 C9 C 0.468884880 0.008390360 0.643083980 C10 C 0.429541710 -0.097534030 0.666250950 C11 C 0.367871690 -0.067956990 0.702180540 C12 C 0.346563060 0.073770020 0.714348010 C13 C 0.389823570 0.181619630 0.688901460 C14 C 0.621837600 0.348925440 0.637516370 C15 C 0.574043830 0.489939620 0.632420640 C16 C 0.665997390 0.595965620 0.642374190 C17 C 0.809158910 0.566547100 0.657799070 C18 C 0.858011460 0.424874460 0.663011470 C19 C 0.756985500 0.316913110 0.652074760 C20 C 0.377783110 0.348203600 0.611217890 C21 C 0.424602870 0.489497930 0.616315880 C22 C 0.331913620 0.594981900 0.606369610 C23 C 0.188949180 0.564723660 0.590950170 C24 C 0.141067120 0.422767510 0.585738380 C25 C 0.242839980 0.315399800 0.596668780 C26 C 0.002385590 0.394598510 0.570776030 C27 C -0.100394580 0.500049540 0.559732890 C28 C 0.090688170 0.667385640 0.580393340 C29 C 0.996876510 0.397516970 0.677976960 C30 C 1.098933340 0.503567640 0.689020500 C31 C 0.906704600 0.669782090 0.668362990 C32 C 0.714718060 0.103090330 0.499475740 C33 C 0.759199780 -0.002474910 0.473743660 C34 C 0.677299820 -0.169597120 0.521844040 C35 C 0.286732200 0.101279840 0.749200180 C36 C 0.243030840 -0.004659810 0.774903050 C37 C 0.326112650 -0.171084640 0.726752760 H1 H 0.559535330 -0.203885230 0.590606220 H2 H 0.625332850 0.288999790 0.551226660 H3 H 0.444066170 -0.204377330 0.657975530 H4 H 0.374753860 0.287939270 0.697499050 H5 H 0.632742060 0.702772430 0.638829920 H6 H 0.791524710 0.210630280 0.655753950 H7 H 0.364435970 0.701981690 0.609914040 H8 H 0.209020480 0.208918520 0.592990080 H9 H 0.879498850 0.778129080 0.665475160 H10 H 1.034307020 0.292440330 0.681974910 H11 H -0.034332880 0.289305540 0.566779850 H12 H 0.117152040 0.775890210 0.583281940 H13 H -0.114368770 0.711782080 0.558295510 H14 H 1.111455080 0.715378090 0.690461140 H15 H 0.238104970 -0.216455620 0.778204510 H16 H 0.338052290 -0.279460690 0.720000190 H17 H 0.270410440 0.206396550 0.758527140 H18 H 0.765681660 -0.214224700 0.470384730 H19 H 0.666145590 -0.278070800 0.528565950 H20 H 0.730284710 0.208341180 0.490178660 N1 N 1.040715890 0.639112160 0.682802830 N2 N -0.043112070 0.635932040 0.565955220 N3 N 0.734838700 -0.138293860 0.488224000 N4 N 0.268362650 -0.140267310 0.760382880 O1 O -0.224786300 0.487591640 0.546315530 O2 O 1.223415110 0.491839120 0.702431140 O3 O 0.812724620 0.009845990 0.442499160 O4 O 0.189444440 0.007205090 0.806151010 #END data_SH1_00480 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.4968 _cell_length_b 14.4965 _cell_length_c 20.5319 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832106140 0.582034310 0.624995490 C2 C 0.736482850 0.595367160 0.594451000 C3 C 0.745143690 0.618599690 0.526292960 C4 C 0.667974360 0.633517810 0.489597220 C5 C 0.579008690 0.626024480 0.518971730 C6 C 0.569755720 0.602662990 0.587542820 C7 C 0.653177260 0.587611180 0.624065060 C8 C 0.896287270 0.600136190 0.567003950 C9 C 0.842996880 0.621513930 0.509485010 C10 C 0.886730820 0.640029170 0.452022440 C11 C 0.985129800 0.638102840 0.449214810 C12 C 1.039219720 0.616642220 0.506908870 C13 C 0.989838460 0.597657810 0.566244610 C14 C 0.850163750 0.646212880 0.682995040 C15 C 0.871521180 0.592921070 0.740516870 C16 C 0.889989860 0.636655170 0.797987000 C17 C 0.888056560 0.735055850 0.800795630 C18 C 0.866621420 0.789146900 0.743097520 C19 C 0.847666270 0.739764870 0.683757150 C20 C 0.845467940 0.486409060 0.655534180 C21 C 0.868642490 0.495067440 0.723702350 C22 C 0.883551670 0.417895710 0.760399120 C23 C 0.876086520 0.328931160 0.731018620 C24 C 0.852789650 0.319680790 0.662437240 C25 C 0.837767200 0.403104220 0.625909860 C26 C 0.845723000 0.233191760 0.634465110 C27 C 0.860416350 0.149403480 0.670027110 C28 C 0.890425470 0.248539120 0.765840280 C29 C 0.864938950 0.884413970 0.746346180 C30 C 0.883604090 0.934765670 0.804950520 C31 C 0.906209490 0.782898070 0.857642030 C32 C 0.483267870 0.595591000 0.615513130 C33 C 0.399481930 0.610325280 0.579957880 C34 C 0.498619850 0.640401580 0.484156230 C35 C 1.134484980 0.614952510 0.503658020 C36 C 1.184835100 0.633657270 0.445059330 C37 C 1.032970540 0.656284420 0.392372790 H1 H 0.672612040 0.651056570 0.438308150 H2 H 0.647613680 0.570122570 0.675264800 H3 H 0.848295420 0.656275240 0.408129590 H4 H 1.029030670 0.581521930 0.609761740 H5 H 0.906217280 0.598218390 0.841882990 H6 H 0.831537540 0.778957560 0.640238210 H7 H 0.901046060 0.422530290 0.811695520 H8 H 0.820342080 0.397544210 0.574699150 H9 H 0.922802420 0.748189290 0.902896190 H10 H 0.849069930 0.925320060 0.703684780 H11 H 0.828418590 0.225541410 0.583462730 H12 H 0.908035680 0.248965800 0.817134260 H13 H 0.893540130 0.107238200 0.762824980 H14 H 0.917288690 0.909972870 0.900724570 H15 H 1.160042500 0.667397320 0.349294910 H16 H 0.998261910 0.672899970 0.347123000 H17 H 1.175391680 0.599059160 0.546314400 H18 H 0.357321970 0.643545440 0.487174770 H19 H 0.499049390 0.658061360 0.432870930 H20 H 0.475614390 0.578237440 0.666507050 N1 N 0.903910110 0.875499550 0.858875200 N2 N 0.882930990 0.165759900 0.736947420 N3 N 0.415840300 0.632898860 0.513047170 N4 N 1.125569800 0.653977230 0.391137680 O1 O 0.856095570 0.069828610 0.650645150 O2 O 0.884093630 1.018161460 0.813566450 O3 O 0.319907750 0.606000850 0.599339960 O4 O 1.268226850 0.634173150 0.436447560 #END data_SH1_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 13.2396 _cell_length_b 16.3596 _cell_length_c 20.4952 _cell_angle_alpha 90.0 _cell_angle_beta 94.2902 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.908994720 0.190720630 0.798396420 C2 C 1.005087300 0.139299840 0.812184980 C3 C 1.053407980 0.159336980 0.875716860 C4 C 1.140646400 0.120456450 0.897845800 C5 C 1.183595290 0.060094260 0.857885730 C6 C 1.135382590 0.039605590 0.793889780 C7 C 1.043599270 0.082312670 0.772843310 C8 C 0.907609410 0.242256250 0.860834610 C9 C 0.993715650 0.222376630 0.905508610 C10 C 1.007197930 0.261382960 0.964447160 C11 C 0.935840790 0.321717870 0.981531900 C12 C 0.848996340 0.342045450 0.936815780 C13 C 0.838240290 0.299211540 0.875331530 C14 C 0.910166320 0.242270330 0.735954300 C15 C 0.824165150 0.222144370 0.691271030 C16 C 0.810531360 0.261117850 0.632325880 C17 C 0.881613340 0.321676300 0.615250320 C18 C 0.968347340 0.342255430 0.659977670 C19 C 0.979283170 0.299433340 0.721462610 C20 C 0.813122520 0.139034360 0.784608180 C21 C 0.764743700 0.158927230 0.721062370 C22 C 0.677690730 0.119789300 0.698924140 C23 C 0.635006360 0.059290280 0.738882450 C24 C 0.683274690 0.038949520 0.802893360 C25 C 0.774841780 0.081940910 0.823956790 C26 C 0.641311720 -0.019747050 0.841198320 C27 C 0.550255060 -0.063172780 0.821069360 C28 C 0.547076440 0.017775220 0.718928990 C29 C 1.036734490 0.401003470 0.642963290 C30 C 1.027119560 0.444253280 0.582006480 C31 C 0.871528910 0.363031410 0.556271960 C32 C 1.177614230 -0.018941630 0.755576450 C33 C 1.268896260 -0.062076460 0.775685220 C34 C 1.271739420 0.018859500 0.877820460 C35 C 0.780333950 0.400569180 0.953844110 C36 C 0.789774630 0.443833120 1.014797720 C37 C 0.945752440 0.363082980 1.040509530 H1 H 1.178414710 0.134394170 0.945376170 H2 H 1.006589780 0.067827400 0.725259030 H3 H 1.071235770 0.247565620 0.998867420 H4 H 0.773940510 0.313571580 0.841365700 H5 H 0.746568970 0.247115640 0.597897490 H6 H 1.043511990 0.313971580 0.755433880 H7 H 0.639883810 0.133612760 0.651383420 H8 H 0.811880910 0.067579810 0.871557510 H9 H 0.809246440 0.351597250 0.520054430 H10 H 1.101539340 0.416779230 0.675900770 H11 H 0.676634340 -0.035344930 0.888915190 H12 H 0.506140490 0.029029680 0.672009910 H13 H 0.444194050 -0.068974040 0.742517700 H14 H 0.931576790 0.449706410 0.498181590 H15 H 0.885326150 0.449557840 1.098606510 H16 H 1.008101510 0.351829180 1.076717490 H17 H 0.715440940 0.416154250 0.920917980 H18 H 1.375041310 -0.067541930 0.854208570 H19 H 1.312651860 0.030241230 0.924726620 H20 H 1.142335640 -0.034649140 0.707871380 N1 N 0.939552480 0.419721390 0.541491320 N2 N 0.508620640 -0.038859680 0.757527670 N3 N 1.310453410 -0.037639300 0.839214100 N4 N 0.877462970 0.419550610 1.055303500 O1 O 0.506537930 -0.115816360 0.850507570 O2 O 1.082357730 0.496904920 0.561836590 O3 O 1.312854470 -0.114570280 0.746237620 O4 O 0.734311910 0.496318060 1.034969180 #END data_SH1_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 40.5837 _cell_length_b 11.2986 _cell_length_c 23.7639 _cell_angle_alpha 90.0 _cell_angle_beta 62.1775 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.120654880 0.401492530 0.949113790 C2 C 0.107054010 0.300517950 0.922026370 C3 C 0.075844120 0.339285190 0.913215720 C4 C 0.059355720 0.262825800 0.889447080 C5 C 0.073131310 0.144738630 0.873434000 C6 C 0.104533720 0.105095950 0.882170170 C7 C 0.120921720 0.189067370 0.907359330 C8 C 0.093879240 0.502047030 0.954830140 C9 C 0.067778260 0.462690370 0.933298510 C10 C 0.041325310 0.538706220 0.934341290 C11 C 0.039661320 0.656913340 0.956774390 C12 C 0.065838990 0.697147480 0.978520320 C13 C 0.093167260 0.613629030 0.976467980 C14 C 0.119934570 0.370261660 1.012485640 C15 C 0.156702910 0.382685260 1.007213480 C16 C 0.162354500 0.359097540 1.058436200 C17 C 0.131775860 0.322224690 1.117016500 C18 C 0.094690910 0.309534680 1.122676880 C19 C 0.090209670 0.335445980 1.067323710 C20 C 0.161756610 0.433119580 0.907101040 C21 C 0.182312350 0.421171160 0.942682140 C22 C 0.219607250 0.445131430 0.914171520 C23 C 0.238066810 0.481922550 0.849187820 C24 C 0.217559340 0.494146270 0.813077310 C25 C 0.178318440 0.467859440 0.845308840 C26 C 0.235707630 0.529823440 0.750163450 C27 C 0.274735180 0.556359830 0.717284920 C28 C 0.275752390 0.507293750 0.817956100 C29 C 0.065267180 0.273776800 1.179630660 C30 C 0.069185810 0.247590040 1.235216880 C31 C 0.135896950 0.297215690 1.170357850 C32 C 0.117654140 -0.009461120 0.866516300 C33 C 0.101708270 -0.094271440 0.841398920 C34 C 0.057511450 0.063660600 0.849222570 C35 C 0.063987010 0.811815300 1.000149520 C36 C 0.036991220 0.896177310 1.002545850 C37 C 0.013476060 0.737554260 0.958871170 H1 H 0.035877130 0.289762290 0.882380580 H2 H 0.144365540 0.161069560 0.914191710 H3 H 0.021399550 0.511326700 0.918428070 H4 H 0.112917290 0.642064580 0.992499250 H5 H 0.189698030 0.367744280 1.055711390 H6 H 0.062753010 0.326460240 1.070655610 H7 H 0.235678270 0.436838400 0.939850620 H8 H 0.162573190 0.476499710 0.819132170 H9 H 0.162510290 0.304315110 1.170415290 H10 H 0.037554620 0.264063610 1.184348690 H11 H 0.220703860 0.539197940 0.722859290 H12 H 0.293171420 0.500553820 0.841181030 H13 H 0.320011060 0.560098440 0.734289380 H14 H 0.109911330 0.244559500 1.263687100 H15 H -0.006720520 0.906681700 0.981578820 H16 H -0.007088470 0.715170200 0.943615740 H17 H 0.083337880 0.842650760 1.016440590 H18 H 0.059428320 -0.105667650 0.816865300 H19 H 0.034051310 0.085590890 0.841177390 H20 H 0.141011020 -0.039859570 0.872831640 N1 N 0.106637830 0.262702030 1.224855270 N2 N 0.292396490 0.541709880 0.756790360 N3 N 0.071040090 -0.046868910 0.834574530 N4 N 0.012556790 0.848209720 0.980199880 O1 O 0.293607380 0.588367160 0.662246210 O2 O 0.045404420 0.215522910 1.287653970 O3 O 0.110876390 -0.197015740 0.825983550 O4 O 0.032729990 0.998958870 1.020568260 #END data_SH1_00483 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8908 _cell_length_b 13.3997 _cell_length_c 38.244 _cell_angle_alpha 90.0 _cell_angle_beta 140.5249 _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 0.117401840 0.707886790 0.687861020 C2 C 0.036894900 0.634026360 0.650338200 C3 C 0.030064910 0.586062900 0.613446650 C4 C -0.037308520 0.517178750 0.576318700 C5 C -0.100714240 0.493005140 0.574230180 C6 C -0.094260300 0.540972780 0.611233400 C7 C -0.022048800 0.613007360 0.649586510 C8 C 0.155806760 0.696977600 0.668455280 C9 C 0.102882190 0.624604910 0.624542710 C10 C 0.125481030 0.603339720 0.601126460 C11 C 0.201510790 0.652957280 0.620290890 C12 C 0.255091900 0.725886280 0.664471130 C13 C 0.228463850 0.745629440 0.687755070 C14 C 0.088418670 0.814944320 0.683392260 C15 C 0.137662070 0.850010840 0.736560530 C16 C 0.122179700 0.944010340 0.741912120 C17 C 0.057227700 1.007141000 0.694759270 C18 C 0.007414230 0.972357240 0.641116110 C19 C 0.026210270 0.872724350 0.637669290 C20 C 0.188477450 0.685581160 0.749260570 C21 C 0.198929150 0.770796060 0.776893720 C22 C 0.259145000 0.766920350 0.832080530 C23 C 0.311488910 0.678370100 0.862154340 C24 C 0.301335350 0.592311810 0.834619860 C25 C 0.237000370 0.600194710 0.776435530 C26 C 0.352354050 0.506911790 0.864130870 C27 C 0.416696420 0.497670430 0.922041600 C28 C 0.373390310 0.670325710 0.918045830 C29 C -0.055337770 1.034102420 0.595714050 C30 C -0.074962090 1.133457140 0.598337180 C31 C 0.038872190 1.102917780 0.697799410 C32 C -0.156023650 0.517027490 0.608864920 C33 C -0.228329420 0.445549380 0.570981830 C34 C -0.170227090 0.423883280 0.537485160 C35 C 0.328599640 0.773508060 0.682726670 C36 C 0.356126710 0.754844480 0.660064470 C37 C 0.227429110 0.634332050 0.598093110 H1 H -0.043911740 0.480097610 0.548160720 H2 H -0.016178960 0.649527510 0.677502220 H3 H 0.086831480 0.549284680 0.568088100 H4 H 0.267625730 0.799795070 0.720738200 H5 H 0.158266450 0.972124240 0.781385840 H6 H -0.010297400 0.845507620 0.597997970 H7 H 0.268264290 0.829900770 0.853800840 H8 H 0.228528150 0.536758870 0.755213600 H9 H 0.072802600 1.134896190 0.736074110 H10 H -0.092772210 1.008941760 0.555603100 H11 H 0.345315940 0.442442400 0.844033580 H12 H 0.385309610 0.730740520 0.941836180 H13 H 0.466893400 0.580859220 0.986230190 H14 H -0.035604200 1.230727580 0.655371400 H15 H 0.317754670 0.668010300 0.600427650 H16 H 0.191402700 0.581199690 0.565064570 H17 H 0.368926930 0.827910370 0.715584320 H18 H -0.279623610 0.351871160 0.509376210 H19 H -0.180104020 0.384589680 0.508442240 H20 H -0.151823190 0.552290900 0.636221510 N1 N -0.022584010 1.160676730 0.652766640 N2 N 0.421714310 0.586100610 0.945298350 N3 N -0.228917940 0.402596060 0.536424160 N4 N 0.299263910 0.682103380 0.616931890 O1 O 0.465146730 0.426548090 0.952166070 O2 O -0.128536970 1.194266170 0.561289380 O3 O -0.286416000 0.418619010 0.565197380 O4 O 0.419319440 0.792092610 0.672765230 #END data_SH1_00484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.7651 _cell_length_b 17.5312 _cell_length_c 14.3855 _cell_angle_alpha 90.0 _cell_angle_beta 43.386 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253234650 0.560519820 0.813120080 C2 C 0.203785140 0.482848420 0.877625810 C3 C 0.101171100 0.492927070 1.003700820 C4 C 0.043075920 0.430762230 1.078170280 C5 C 0.084333240 0.356018620 1.030709830 C6 C 0.187550320 0.345433110 0.903910190 C7 C 0.245601110 0.412769430 0.829250430 C8 C 0.167904250 0.616020450 0.915821220 C9 C 0.079198190 0.574472380 1.027084990 C10 C -0.006045320 0.613061430 1.130442790 C11 C -0.006859390 0.694456710 1.127742720 C12 C 0.082138950 0.736657670 1.016089870 C13 C 0.170014280 0.693323840 0.909712980 C14 C 0.341807460 0.574057430 0.788759660 C15 C 0.429263730 0.588798470 0.647102640 C16 C 0.516962010 0.602427770 0.603012080 C17 C 0.521566600 0.602013800 0.697577790 C18 C 0.433844640 0.587225790 0.840307550 C19 C 0.343278100 0.573192180 0.881588650 C20 C 0.299444190 0.569133960 0.670259450 C21 C 0.403324180 0.585780910 0.574539740 C22 C 0.458975520 0.595679490 0.440788680 C23 C 0.413921470 0.589470980 0.396405790 C24 C 0.309410050 0.572731060 0.492163560 C25 C 0.254037940 0.562814410 0.631935870 C26 C 0.266509330 0.566830260 0.448111250 C27 C 0.320409280 0.576507230 0.309451510 C28 C 0.466704740 0.598928080 0.262292460 C29 C 0.439109480 0.586961080 0.931050350 C30 C 0.528557640 0.600796030 0.891871380 C31 C 0.608328930 0.615460030 0.658569300 C32 C 0.226773640 0.272796520 0.858872390 C33 C 0.170170290 0.205117790 0.931767890 C34 C 0.028965100 0.291114020 1.101953570 C35 C 0.080546500 0.815483520 1.014458160 C36 C -0.006182160 0.859585990 1.119389010 C37 C -0.091022890 0.736411250 1.229616610 H1 H -0.034206780 0.436793920 1.173194300 H2 H 0.322716670 0.405976700 0.734459220 H3 H -0.073659500 0.583198400 1.215167120 H4 H 0.237087480 0.723828120 0.825629530 H5 H 0.583708740 0.613647660 0.497153020 H6 H 0.277107960 0.562049280 0.987630120 H7 H 0.537138770 0.608227540 0.366870040 H8 H 0.176002570 0.550308170 0.704792820 H9 H 0.677157420 0.626978750 0.554375050 H10 H 0.374252010 0.576022350 1.037498980 H11 H 0.188784010 0.554388350 0.518549450 H12 H 0.544850140 0.611516700 0.184150000 H13 H 0.461642890 0.599763170 0.124939960 H14 H 0.674384580 0.624629150 0.720253390 H15 H -0.151645070 0.843217900 1.299515160 H16 H -0.160556220 0.709684820 1.316576300 H17 H 0.146379720 0.847440800 0.931833990 H18 H 0.028604460 0.174276750 1.107743830 H19 H -0.048458390 0.293669720 1.197307920 H20 H 0.303505680 0.264286450 0.764634920 N1 N 0.610514340 0.614727910 0.749721290 N2 N 0.422413560 0.592757810 0.223378050 N3 N 0.069707600 0.221500790 1.054900420 N4 N -0.089664470 0.812948530 1.224449100 O1 O 0.290618110 0.572636460 0.259188020 O2 O 0.541959200 0.601964310 0.962466160 O3 O 0.196666400 0.138560140 0.902138730 O4 O -0.016282650 0.928834820 1.128693520 #END data_SH1_00485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.7172 _cell_length_b 28.3641 _cell_length_c 13.3103 _cell_angle_alpha 90.0 _cell_angle_beta 98.159 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110564940 0.599249680 0.109720240 C2 C 0.217015840 0.614186860 0.033001910 C3 C 0.157193320 0.656038620 -0.020776910 C4 C 0.234570980 0.675429700 -0.093010340 C5 C 0.374484130 0.654118700 -0.114919190 C6 C 0.435395660 0.611993330 -0.061096220 C7 C 0.349531380 0.592949710 0.014303710 C8 C -0.016421700 0.637038420 0.094002780 C9 C 0.014257420 0.670033310 0.016580480 C10 C -0.084966990 0.706716060 -0.009492270 C11 C -0.218728090 0.712203230 0.040141310 C12 C -0.250354960 0.679132160 0.118135480 C13 C -0.142252030 0.641089700 0.142816360 C14 C 0.047932320 0.548918780 0.092729030 C15 C 0.090850910 0.520783410 0.182823680 C16 C 0.046640050 0.474610370 0.184143880 C17 C -0.041986800 0.454424410 0.096174810 C18 C -0.085616960 0.482527760 0.005225780 C19 C -0.036159090 0.530989940 0.007721180 C20 C 0.193776400 0.596854660 0.219147760 C21 C 0.180161260 0.550135680 0.260233170 C22 C 0.246304820 0.540228010 0.357198780 C23 C 0.328714620 0.576239270 0.417443080 C24 C 0.342893770 0.623342020 0.376603130 C25 C 0.271102920 0.631973600 0.274048440 C26 C 0.422976630 0.657959870 0.435589640 C27 C 0.495188870 0.650034740 0.537779970 C28 C 0.397939500 0.568171480 0.515995380 C29 C -0.171476760 0.462634520 -0.079557580 C30 C -0.221731030 0.414478470 -0.083473100 C31 C -0.089861130 0.407899580 0.093299600 C32 C 0.570987320 0.591630900 -0.082906320 C33 C 0.658019090 0.610070560 -0.157675470 C34 C 0.457492160 0.672238550 -0.187256320 C35 C -0.380225270 0.684770570 0.165739790 C36 C -0.489106870 0.722400710 0.142199820 C37 C -0.323014110 0.748665410 0.016770900 H1 H 0.192070660 0.706850920 -0.134473920 H2 H 0.393215810 0.561548820 0.055208230 H3 H -0.064541250 0.731980490 -0.067392220 H4 H -0.163959870 0.616082650 0.200792140 H5 H 0.077394900 0.452724020 0.250853760 H6 H -0.067613410 0.552485730 -0.059413310 H7 H 0.237748630 0.505422390 0.389835560 H8 H 0.280465860 0.666895300 0.242325830 H9 H -0.062582830 0.384420450 0.157580830 H10 H -0.204564650 0.483244260 -0.147634760 H11 H 0.434216360 0.693132650 0.405922170 H12 H 0.393173170 0.534150950 0.552474930 H13 H 0.525133780 0.596484160 0.643042730 H14 H -0.207713320 0.355724510 0.008066810 H15 H -0.523671260 0.779783280 0.047082460 H16 H -0.308550090 0.774897350 -0.040330370 H17 H -0.404834720 0.660354340 0.223888550 H18 H 0.648825320 0.664971010 -0.259421770 H19 H 0.420631360 0.703496220 -0.230940810 H20 H 0.617322430 0.560274690 -0.043285660 N1 N -0.173150300 0.389836370 0.009503720 N2 N 0.474771800 0.602707540 0.570926320 N3 N 0.588773280 0.651458480 -0.206313070 N4 N -0.447886780 0.752973820 0.064692340 O1 O 0.568329570 0.677680680 0.596617120 O2 O -0.297356690 0.393244080 -0.153553040 O3 O 0.778283730 0.595206750 -0.183175100 O4 O -0.606877820 0.730847390 0.178926560 #END data_SH1_00486 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.7863 _cell_length_b 13.3987 _cell_length_c 18.8282 _cell_angle_alpha 90.0 _cell_angle_beta 105.147 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755713710 0.224397540 0.929521700 C2 C 0.786645700 0.185131900 0.862113980 C3 C 0.774256150 0.078094010 0.856588670 C4 C 0.797597500 0.027619840 0.800217230 C5 C 0.834205230 0.081198650 0.746986380 C6 C 0.846863810 0.188933910 0.752191450 C7 C 0.821196820 0.238594460 0.812610480 C8 C 0.724344130 0.128355730 0.961894300 C9 C 0.736100510 0.043328640 0.917684560 C10 C 0.712295000 -0.050098280 0.936799280 C11 C 0.675831730 -0.063080290 1.000547080 C12 C 0.663806820 0.022149570 1.045307660 C13 C 0.689946480 0.118987310 1.022819050 C14 C 0.839961360 0.281267770 0.983743650 C15 C 0.807709900 0.381500340 0.994344550 C16 C 0.871526180 0.445295620 1.040733360 C17 C 0.969971770 0.412332780 1.078542420 C18 C 1.002949640 0.311554060 1.068148120 C19 C 0.932876320 0.247267160 1.018683280 C20 C 0.671900640 0.302844630 0.910315810 C21 C 0.704801710 0.394713990 0.949380080 C22 C 0.641468890 0.474839360 0.940210690 C23 C 0.542880850 0.467188630 0.891912740 C24 C 0.509245310 0.374964340 0.852413980 C25 C 0.578825180 0.292730880 0.863989140 C26 C 0.413615560 0.368352090 0.805762660 C27 C 0.343332600 0.449376120 0.793539510 C28 C 0.475696830 0.545906690 0.880554050 C29 C 1.098446670 0.280379000 1.105036540 C30 C 1.169220420 0.343276330 1.154466510 C31 C 1.037626990 0.473716070 1.126132880 C32 C 0.882383200 0.240102540 0.700351220 C33 C 0.908319370 0.191979820 0.639854920 C34 C 0.858993360 0.033933260 0.688827170 C35 C 0.628424690 0.008753580 1.106934750 C36 C 0.602032150 -0.087020630 1.130177540 C37 C 0.650605060 -0.155899030 1.022443760 H1 H 0.788964560 -0.052762420 0.794833280 H2 H 0.830149530 0.318921360 0.817372540 H3 H 0.720446630 -0.115177060 0.904517560 H4 H 0.681469450 0.183412890 1.055534130 H5 H 0.849125690 0.520949180 1.049643510 H6 H 0.956162850 0.171857200 1.010244890 H7 H 0.664364290 0.544675810 0.968912150 H8 H 0.555039700 0.223359590 0.834999410 H9 H 1.019400040 0.549866560 1.137139730 H10 H 1.123730730 0.205521850 1.097692230 H11 H 0.387838630 0.300056200 0.776102490 H12 H 0.494426870 0.617317660 0.907695760 H13 H 0.334698470 0.594661770 0.826789230 H14 H 1.178835070 0.486198340 1.195729380 H15 H 0.598188760 -0.234184680 1.098299990 H16 H 0.657217880 -0.223423920 0.992375850 H17 H 0.619199010 0.071688480 1.140626020 H18 H 0.911244530 0.050984460 0.597132250 H19 H 0.851902670 -0.046074600 0.680697350 H20 H 0.892077060 0.320290220 0.703716830 N1 N 1.129766030 0.440728160 1.160974850 N2 N 0.383412920 0.536619480 0.834786640 N3 N 0.893273000 0.086214880 0.639555940 N4 N 0.616471840 -0.165918250 1.082661260 O1 O 0.257616270 0.452158450 0.753958900 O2 O 1.254884650 0.324041880 1.189781010 O3 O 0.940134060 0.229155310 0.591114350 O4 O 0.570288310 -0.107741260 1.183181230 #END data_SH1_00487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 19.7699 _cell_length_b 28.8691 _cell_length_c 13.2189 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.005513430 0.651144350 0.536077550 C2 C 0.051947840 0.608654740 0.541380270 C3 C 0.036145680 0.576735180 0.460580290 C4 C 0.071645780 0.536368300 0.451221450 C5 C 0.124288380 0.525976900 0.521610760 C6 C 0.140478460 0.557938280 0.603123710 C7 C 0.101592190 0.599991780 0.609673130 C8 C -0.038487940 0.640077380 0.443629330 C9 C -0.019228050 0.595977620 0.400719980 C10 C -0.052143660 0.579387120 0.317399080 C11 C -0.105521740 0.605844700 0.273165910 C12 C -0.125183460 0.650258940 0.315940460 C13 C -0.088929400 0.666191160 0.403743480 C14 C -0.035595770 0.658871040 0.633012770 C15 C -0.021824550 0.704259150 0.674203640 C16 C -0.053291020 0.718319000 0.760927250 C17 C -0.099727790 0.687952630 0.810394420 C18 C -0.113841400 0.642222060 0.769373490 C19 C -0.079374980 0.629064800 0.677846700 C20 C 0.044207900 0.696972630 0.526294330 C21 C 0.027043920 0.727589530 0.608858380 C22 C 0.055959710 0.770476050 0.614846850 C23 C 0.103104800 0.784778620 0.539210590 C24 C 0.120623200 0.754150800 0.455891640 C25 C 0.088751880 0.709334030 0.453030440 C26 C 0.166349440 0.768341600 0.383045310 C27 C 0.198581250 0.812800710 0.384626720 C28 C 0.133895040 0.827779320 0.541535100 C29 C -0.158905340 0.613084230 0.817872100 C30 C -0.193677650 0.625565630 0.909010380 C31 C -0.133001110 0.700386930 0.898322040 C32 C 0.191553910 0.547537380 0.670893740 C33 C 0.230791850 0.505866780 0.665593700 C34 C 0.161821450 0.485642390 0.515730050 C35 C -0.176944710 0.675607910 0.272509000 C36 C -0.213600710 0.660320960 0.185137760 C37 C -0.140544990 0.590730190 0.188834790 H1 H 0.060765030 0.511816020 0.391203940 H2 H 0.112960080 0.624239190 0.669972170 H3 H -0.038645170 0.546366910 0.283723400 H4 H -0.102897740 0.699235340 0.436679270 H5 H -0.043819780 0.752234360 0.793411150 H6 H -0.089266600 0.595088020 0.646155610 H7 H 0.043921010 0.794121980 0.676092340 H8 H 0.101198780 0.686032070 0.391443730 H9 H -0.125534920 0.733767680 0.934118030 H10 H -0.169769770 0.578979250 0.787967290 H11 H 0.179738090 0.745812640 0.320721390 H12 H 0.123823480 0.852779500 0.600803720 H13 H 0.200387350 0.871880410 0.471678090 H14 H -0.200574870 0.680513430 1.007631160 H15 H -0.215930500 0.604999500 0.087036640 H16 H -0.129278180 0.558077730 0.152072820 H17 H -0.191974100 0.708704820 0.303753060 H18 H 0.238291280 0.447130220 0.578113260 H19 H 0.153205150 0.459900430 0.457471850 H20 H 0.204010810 0.571088160 0.731832850 N1 N -0.176432200 0.671120440 0.943248500 N2 N 0.178069370 0.840321560 0.469372440 N3 N 0.211055240 0.476757610 0.582993480 N4 N -0.190542270 0.616340910 0.148797820 O1 O 0.239430200 0.828970420 0.324921780 O2 O -0.234225660 0.602881740 0.958120830 O3 O 0.276749040 0.493095870 0.720749430 O4 O -0.259857270 0.679600090 0.140593200 #END data_SH1_00488 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.0638 _cell_length_b 23.0923 _cell_length_c 27.4087 _cell_angle_alpha 90.0 _cell_angle_beta 44.1271 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106931600 0.843731240 0.918935230 C2 C 0.072821090 0.873736150 0.982475890 C3 C -0.018083830 0.910560390 1.016746490 C4 C -0.061572130 0.941494740 1.074820300 C5 C -0.016709000 0.937199670 1.101316890 C6 C 0.074780870 0.900223260 1.067101230 C7 C 0.117618090 0.868531670 1.006101080 C8 C 0.025803200 0.867355050 0.920583300 C9 C -0.046879030 0.906650180 0.978850540 C10 C -0.125946670 0.932751070 0.990102660 C11 C -0.136224040 0.920961250 0.944041510 C12 C -0.063362520 0.881460540 0.885287990 C13 C 0.018568670 0.855087510 0.875709930 C14 C 0.222531490 0.856375610 0.849970950 C15 C 0.281854080 0.803015180 0.817826850 C16 C 0.387004170 0.804354260 0.755653100 C17 C 0.437685050 0.858667050 0.722771350 C18 C 0.378481180 0.912548600 0.754813600 C19 C 0.267911030 0.908786360 0.820325290 C20 C 0.106569400 0.777453340 0.922724410 C21 C 0.210847570 0.754688350 0.862377540 C22 C 0.228267180 0.696315320 0.855249370 C23 C 0.142999080 0.658094320 0.907676470 C24 C 0.037833410 0.680693020 0.968555300 C25 C 0.023619780 0.742518850 0.973595770 C26 C -0.044193090 0.643297410 1.019029850 C27 C -0.031570350 0.581658420 1.014923050 C28 C 0.156140500 0.598669450 0.903142990 C29 C 0.428325860 0.964916180 0.722527530 C30 C 0.538273530 0.969524350 0.657342000 C31 C 0.543861000 0.862571800 0.659841910 C32 C 0.117622820 0.896380550 1.093187140 C33 C 0.076093740 0.927585250 1.153816400 C34 C -0.057485180 0.967529570 1.159884560 C35 C -0.074022380 0.870338500 0.840997010 C36 C -0.155039990 0.896170690 0.849689060 C37 C -0.214742440 0.946159320 0.952954540 H1 H -0.129852570 0.969460720 1.101518820 H2 H 0.185838150 0.840736760 0.979903860 H3 H -0.181560130 0.962433550 1.033487010 H4 H 0.073635150 0.825513460 0.832170200 H5 H 0.433330200 0.764891870 0.730434160 H6 H 0.222497200 0.948522860 0.844995230 H7 H 0.305846470 0.678124800 0.810421480 H8 H -0.054272090 0.760151650 1.018631880 H9 H 0.593946300 0.824658440 0.632314160 H10 H 0.384982100 1.005268630 0.745933260 H11 H -0.122767050 0.659669230 1.064543940 H12 H 0.231725880 0.578109480 0.859625270 H13 H 0.084860450 0.520266240 0.949504980 H14 H 0.667294490 0.916709230 0.583996120 H15 H -0.280296810 0.952932510 0.915734060 H16 H -0.272397120 0.976098950 0.995296420 H17 H -0.020212540 0.841009590 0.797114040 H18 H -0.044056360 0.985040240 1.226589410 H19 H -0.125480920 0.996063780 1.188619030 H20 H 0.185710590 0.868985530 1.068117150 N1 N 0.589482710 0.914254900 0.630088420 N2 N 0.074516100 0.563738060 0.953247300 N3 N -0.013672330 0.962667800 1.183656770 N4 N -0.222553860 0.934274610 0.908817330 O1 O -0.097701250 0.544675930 1.055989230 O2 O 0.590390980 1.013028190 0.624207210 O3 O 0.107089190 0.927587510 1.181404140 O4 O -0.172009100 0.889654090 0.814169810 #END data_SH1_00489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.5343 _cell_length_b 13.4535 _cell_length_c 34.9922 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.411286980 0.302710670 0.129186230 C2 C 0.475781590 0.385359480 0.138756220 C3 C 0.450691300 0.435630070 0.173501840 C4 C 0.499466300 0.512144330 0.187272400 C5 C 0.575146650 0.541990540 0.167155250 C6 C 0.600801800 0.491738040 0.132167070 C7 C 0.547225880 0.411579280 0.118862020 C8 C 0.346694830 0.311159330 0.162175090 C9 C 0.371650440 0.390190760 0.187843440 C10 C 0.322767780 0.410558940 0.219334170 C11 C 0.247111220 0.353388790 0.226678920 C12 C 0.221594090 0.273732470 0.200970730 C13 C 0.275278220 0.255259700 0.168197440 C14 C 0.369776170 0.314678760 0.089686110 C15 C 0.386002430 0.227745460 0.066538010 C16 C 0.354624730 0.222831600 0.030119490 C17 C 0.305842870 0.303921620 0.015147110 C18 C 0.289249720 0.391654850 0.038279360 C19 C 0.323729810 0.393165040 0.076461460 C20 C 0.452919360 0.199647230 0.126126650 C21 C 0.436916610 0.157309020 0.088851280 C22 C 0.468449630 0.065365730 0.080001120 C23 C 0.517171730 0.011595700 0.107748370 C24 C 0.533534500 0.053733440 0.145323780 C25 C 0.498893940 0.150827860 0.153228190 C26 C 0.580808530 0.001036360 0.171985460 C27 C 0.615800850 -0.095658480 0.164641670 C28 C 0.550624650 -0.081690550 0.100331110 C29 C 0.241924400 0.469772640 0.023503880 C30 C 0.207101830 0.469622730 -0.014421940 C31 C 0.272541090 0.302921510 -0.021503100 C32 C 0.674209790 0.521239090 0.112903040 C33 C 0.728322930 0.600834680 0.125699890 C34 C 0.626876140 0.618929130 0.179785870 C35 C 0.148206660 0.218809910 0.208350120 C36 C 0.093983680 0.236099410 0.240811370 C37 C 0.195270670 0.370770940 0.258105640 H1 H 0.482015950 0.551109600 0.213305050 H2 H 0.565360760 0.373239710 0.092819450 H3 H 0.340114550 0.469518760 0.239056540 H4 H 0.257251930 0.196151030 0.148708970 H5 H 0.365916160 0.158379210 0.012148670 H6 H 0.312009090 0.457986450 0.094128590 H7 H 0.457330640 0.031917180 0.052209250 H8 H 0.510442640 0.183424880 0.181102230 H9 H 0.281761920 0.240624580 -0.040703370 H10 H 0.229202840 0.535408070 0.040483070 H11 H 0.593356980 0.031722790 0.200035000 H12 H 0.541577080 -0.118688260 0.073116770 H13 H 0.620507520 -0.198868620 0.121291590 H14 H 0.202729960 0.378893450 -0.061725670 H15 H 0.086858010 0.329073570 0.287399420 H16 H 0.209406710 0.428593400 0.278732570 H17 H 0.128643680 0.159363200 0.189397750 H18 H 0.735226950 0.701872370 0.169743890 H19 H 0.612630510 0.660432840 0.205563010 H20 H 0.693878130 0.484332130 0.086837400 N1 N 0.226873690 0.380256880 -0.034846410 N2 N 0.596238170 -0.130581450 0.126971690 N3 N 0.697713770 0.645436110 0.160283860 N4 N 0.124460140 0.315816760 0.264312270 O1 O 0.658202450 -0.148769310 0.185807920 O2 O 0.164695270 0.533814350 -0.030413230 O3 O 0.794142290 0.633144840 0.111166330 O4 O 0.028173960 0.192724390 0.250165210 #END data_SH1_00490 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.8417 _cell_length_b 14.6354 _cell_length_c 17.335 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.654887950 0.043859310 0.624655970 C2 C 0.652479510 -0.041563450 0.573585520 C3 C 0.622231900 -0.106681910 0.605651890 C4 C 0.615115910 -0.187997430 0.569101390 C5 C 0.637704580 -0.208116890 0.499234710 C6 C 0.668194870 -0.142906480 0.466617210 C7 C 0.674533230 -0.058229620 0.507342020 C8 C 0.622788560 0.020562850 0.689303980 C9 C 0.604048920 -0.068637620 0.676507330 C10 C 0.574466040 -0.102944830 0.727501060 C11 C 0.562235740 -0.050210490 0.793298630 C12 C 0.580961290 0.039621210 0.806553790 C13 C 0.611984280 0.072654560 0.751126270 C14 C 0.700770850 0.064223390 0.654118960 C15 C 0.714171080 0.154546970 0.630387940 C16 C 0.754184250 0.186628620 0.650583440 C17 C 0.782567230 0.130471200 0.695160480 C18 C 0.769299830 0.039493030 0.719256530 C19 C 0.726825740 0.008895320 0.696484130 C20 C 0.643513160 0.132210740 0.581594020 C21 C 0.679110860 0.196176880 0.585975940 C22 C 0.675805880 0.279696020 0.551294650 C23 C 0.637062770 0.303243930 0.510819000 C24 C 0.601100930 0.239214790 0.506167760 C25 C 0.606203450 0.152125590 0.543689610 C26 C 0.563725100 0.262700140 0.466814150 C27 C 0.558052800 0.349024340 0.429115140 C28 C 0.631962030 0.386780500 0.474652970 C29 C 0.797036210 -0.014334880 0.762422460 C30 C 0.839418720 0.014930010 0.785623290 C31 C 0.823402200 0.159467340 0.717225200 C32 C 0.689905560 -0.163073840 0.398928230 C33 C 0.684024720 -0.246966250 0.357591990 C34 C 0.631760270 -0.289327890 0.459845230 C35 C 0.568889470 0.090133810 0.870458080 C36 C 0.538075300 0.058403550 0.926238940 C37 C 0.532459560 -0.081559500 0.846753510 H1 H 0.592565370 -0.238062200 0.591995740 H2 H 0.697147010 -0.008775370 0.483869600 H3 H 0.559915380 -0.169752090 0.719202040 H4 H 0.626289570 0.139501900 0.760069750 H5 H 0.765023280 0.254215470 0.633480750 H6 H 0.716378860 -0.058767050 0.713925860 H7 H 0.702076710 0.328958350 0.553740470 H8 H 0.579719010 0.103511980 0.540833770 H9 H 0.835925700 0.226201240 0.701825540 H10 H 0.787476040 -0.082146220 0.780656230 H11 H 0.536769610 0.215544570 0.463004770 H12 H 0.657077230 0.438559690 0.475188430 H13 H 0.591701990 0.468447540 0.410640730 H14 H 0.879282470 0.126982260 0.775069010 H15 H 0.499720210 -0.053988110 0.946990930 H16 H 0.516911610 -0.147660860 0.841435830 H17 H 0.582631940 0.157068190 0.880860400 H18 H 0.648895160 -0.366110120 0.365767420 H19 H 0.609682430 -0.341766520 0.479969980 H20 H 0.712665780 -0.115013860 0.374162280 N1 N 0.849424840 0.105191640 0.759168650 N2 N 0.595156170 0.407105990 0.436971600 N3 N 0.653449760 -0.306450920 0.394236670 N4 N 0.521551940 -0.030482470 0.908124050 O1 O 0.526761700 0.377076880 0.392948560 O2 O 0.866514030 -0.026346250 0.823434890 O3 O 0.701269410 -0.272042840 0.297768460 O4 O 0.525033400 0.096692670 0.984413140 #END data_SH1_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 43.1965 _cell_length_b 15.2021 _cell_length_c 25.4313 _cell_angle_alpha 90.0 _cell_angle_beta 151.3786 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187650050 1.075248700 0.504166930 C2 C 0.256717200 1.105822220 0.619191240 C3 C 0.265923420 1.195372470 0.615421320 C4 C 0.324289540 1.235724610 0.709375610 C5 C 0.375953390 1.188941930 0.810971940 C6 C 0.367042530 1.098797570 0.815398260 C7 C 0.304631210 1.059272830 0.714128120 C8 C 0.158405450 1.156898300 0.434321210 C9 C 0.205722720 1.226650230 0.502220720 C10 C 0.189706420 1.305647750 0.456309600 C11 C 0.126097350 1.318754350 0.341156520 C12 C 0.078220330 1.248851180 0.272302650 C13 C 0.097516690 1.166871940 0.324660710 C14 C 0.185041410 0.992924420 0.465481970 C15 C 0.150100880 0.923422900 0.439718620 C16 C 0.142028180 0.843911530 0.403538410 C17 C 0.168264260 0.830028790 0.391392420 C18 C 0.203483620 0.899677860 0.417158560 C19 C 0.210656680 0.982214550 0.454983270 C20 C 0.150447450 1.045346050 0.497701470 C21 C 0.128919760 0.955521270 0.459451530 C22 C 0.094677560 0.915666580 0.447655670 C23 C 0.080369090 0.963233640 0.473315750 C24 C 0.101876560 1.053659190 0.511853050 C25 C 0.137780620 1.092644820 0.522867280 C26 C 0.087766810 1.099130770 0.536490150 C27 C 0.052105800 1.061441580 0.526053200 C28 C 0.045907360 0.926157590 0.462917810 C29 C 0.228693690 0.885547190 0.405100940 C30 C 0.222052650 0.803869150 0.367584560 C31 C 0.161534280 0.750906290 0.355087640 C32 C 0.417398000 1.054079660 0.914218390 C33 C 0.479837630 1.092310220 1.015824600 C34 C 0.436013990 1.226536150 0.908524550 C35 C 0.016751000 1.262234500 0.160867950 C36 C -0.003337650 1.343347130 0.107303990 C37 C 0.107265660 1.397338500 0.290370050 H1 H 0.332444240 1.302930700 0.708743290 H2 H 0.297098240 0.992094870 0.715855960 H3 H 0.224358070 1.359090080 0.505507730 H4 H 0.062453780 1.113991080 0.274609690 H5 H 0.115984950 0.790641440 0.383643390 H6 H 0.236782280 1.034913500 0.474600560 H7 H 0.077957600 0.848268970 0.419075230 H8 H 0.154206400 1.160027950 0.551485800 H9 H 0.136040220 0.695478080 0.334037200 H10 H 0.254982390 0.936950950 0.424045910 H11 H 0.103549260 1.166458050 0.565234660 H12 H 0.028028860 0.859199420 0.434800940 H13 H 0.007883120 0.944764050 0.479815310 H14 H 0.181559450 0.681509660 0.317786110 H15 H 0.033723380 1.465616840 0.145359150 H16 H 0.139783770 1.452903920 0.335322450 H17 H -0.019244170 1.210639090 0.108887130 H18 H 0.527582870 1.209031330 1.073971700 H19 H 0.446913990 1.293333250 0.912827980 H20 H 0.411274590 0.986968580 0.918416480 N1 N 0.186715990 0.739681400 0.344423900 N2 N 0.033148370 0.972444810 0.487661430 N3 N 0.483747360 1.180976560 1.002909410 N4 N 0.047096560 1.407842080 0.181873640 O1 O 0.036896050 1.094988960 0.545245920 O2 O 0.242109510 0.783967600 0.353895050 O3 O 0.527550880 1.059436220 1.107341650 O4 O -0.055886550 1.362567080 0.010297450 #END data_SH1_00492 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.1611 _cell_length_b 9.8886 _cell_length_c 47.0931 _cell_angle_alpha 90.0 _cell_angle_beta 134.3572 _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 0.489712370 0.683573330 0.911607370 C2 C 0.564562140 0.792464540 0.943744470 C3 C 0.707824270 0.743382100 0.981244280 C4 C 0.793709030 0.824593550 1.014044170 C5 C 0.741079590 0.957851980 1.011018740 C6 C 0.597008810 1.007943940 0.973374060 C7 C 0.510826500 0.918417980 0.939707780 C8 C 0.605524800 0.567080560 0.934760490 C9 C 0.732912500 0.605375400 0.975742590 C10 C 0.849796050 0.516073730 1.001743980 C11 C 0.845208130 0.385091090 0.988181240 C12 C 0.717363970 0.345840860 0.946976330 C13 C 0.597117380 0.443600910 0.920779850 C14 C 0.327344040 0.644689960 0.892050710 C15 C 0.218004530 0.666709620 0.849675810 C16 C 0.065897520 0.638482110 0.826396850 C17 C 0.015912470 0.587228650 0.844174710 C18 C 0.125305190 0.564803430 0.886803460 C19 C 0.284230810 0.596151550 0.910011320 C20 C 0.461421620 0.730095980 0.875873770 C21 C 0.300103780 0.719011440 0.839770210 C22 C 0.249431860 0.755411270 0.804251320 C23 C 0.356633990 0.804331540 0.803062120 C24 C 0.519167940 0.815759760 0.839278190 C25 C 0.566683500 0.776087650 0.875929700 C26 C 0.622023550 0.863277940 0.837796230 C27 C 0.576900520 0.903243260 0.801609600 C28 C 0.311720200 0.842608750 0.767953410 C29 C 0.075687810 0.515121230 0.903720460 C30 C -0.081965000 0.483353230 0.881112590 C31 C -0.136571800 0.556906930 0.822045980 C32 C 0.547080310 1.137160870 0.970768890 C33 C 0.631253740 1.227698080 1.003941320 C34 C 0.823325700 1.044331180 1.043245790 C35 C 0.714052640 0.218739700 0.934147400 C36 C 0.832635050 0.120111250 0.959775180 C37 C 0.960339050 0.290730120 1.013196400 H1 H 0.901714730 0.790130760 1.042552670 H2 H 0.403112320 0.954053640 0.911391320 H3 H 0.946768060 0.542363520 1.032673480 H4 H 0.500857920 0.416106230 0.889948380 H5 H -0.018527150 0.654136550 0.794498960 H6 H 0.367451290 0.580080470 0.941849930 H7 H 0.128871890 0.748044380 0.776713860 H8 H 0.687453100 0.783908970 0.903235930 H9 H -0.225783210 0.570487080 0.790126150 H10 H 0.156167840 0.498058860 0.935417880 H11 H 0.743237310 0.872178710 0.864578030 H12 H 0.193026690 0.837431980 0.739591530 H13 H 0.381147310 0.916124000 0.741862060 H14 H -0.292279300 0.486879040 0.823120780 H15 H 1.037873070 0.099760370 1.018161190 H16 H 1.059777860 0.311361080 1.044326990 H17 H 0.619432270 0.188515900 0.903541470 H18 H 0.832044310 1.231842030 1.063304200 H19 H 0.931774290 1.015406510 1.072400300 H20 H 0.440023960 1.175430230 0.942892260 N1 N -0.180354140 0.508804470 0.839557350 N2 N 0.415063370 0.888296790 0.767711340 N3 N 0.771054820 1.169181950 1.039543790 N4 N 0.953049220 0.168251070 0.999629540 O1 O 0.656854150 0.946351580 0.796722730 O2 O -0.138732330 0.439331880 0.892723650 O3 O 0.598757870 1.343076740 1.005162480 O4 O 0.841931110 0.005658500 0.951832090 #END data_SH1_00493 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7418 _cell_length_b 23.1999 _cell_length_c 20.0033 _cell_angle_alpha 90.0 _cell_angle_beta 105.4191 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535843400 0.833780760 0.339595250 C2 C 0.426901090 0.792454780 0.365342490 C3 C 0.469811210 0.733363740 0.356421000 C4 C 0.387497750 0.689340150 0.376075240 C5 C 0.259198220 0.702088730 0.405387840 C6 C 0.215337010 0.761457960 0.414527400 C7 C 0.305794960 0.806262120 0.392994730 C8 C 0.645530190 0.791978990 0.315019590 C9 C 0.603691700 0.733072270 0.325610940 C10 C 0.686798730 0.688689400 0.307199940 C11 C 0.814859810 0.700882650 0.277527570 C12 C 0.857645600 0.760063650 0.266712840 C13 C 0.766380850 0.805261890 0.286978960 C14 C 0.445589400 0.874795060 0.282524450 C15 C 0.479841480 0.934007140 0.303611590 C16 C 0.411416020 0.977793320 0.260257530 C17 C 0.306197410 0.964675610 0.194187250 C18 C 0.271175520 0.905182210 0.172610940 C19 C 0.346286240 0.860639300 0.220185670 C20 C 0.625334790 0.875894570 0.395509470 C21 C 0.589901330 0.934680540 0.372797330 C22 C 0.657458190 0.979300320 0.414928180 C23 C 0.762946340 0.967474560 0.481336730 C24 C 0.799168410 0.908418070 0.504544230 C25 C 0.724946100 0.862958740 0.458213940 C26 C 0.901478120 0.897440990 0.568961800 C27 C 0.976448430 0.942105050 0.615777230 C28 C 0.834607940 1.010946970 0.526080050 C29 C 0.169112760 0.892950560 0.108510650 C30 C 0.093248850 0.936689020 0.060477560 C31 C 0.233689460 1.007263040 0.148252910 C32 C 0.090872960 0.773330590 0.442961950 C33 C -0.000509930 0.729327990 0.464690040 C34 C 0.171849060 0.659248660 0.426170850 C35 C 0.981884930 0.771397990 0.237941530 C36 C 1.074051440 0.726996850 0.217452380 C37 C 0.902966930 0.657662120 0.257946060 H1 H 0.417365460 0.644593450 0.369922980 H2 H 0.274784170 0.850792760 0.399420750 H3 H 0.657746830 0.644070590 0.314616670 H4 H 0.796579630 0.849660280 0.279299130 H5 H 0.435186740 1.022624770 0.274868880 H6 H 0.321559370 0.816019510 0.204981090 H7 H 0.632785270 1.023834780 0.399086800 H8 H 0.750581170 0.818648380 0.474644790 H9 H 0.253002200 1.052703450 0.160046980 H10 H 0.142261570 0.848818220 0.091949500 H11 H 0.929229400 0.853644010 0.586733500 H12 H 0.814379920 1.056145190 0.513037070 H13 H 0.985292710 1.030680250 0.620705690 H14 H 0.082623540 1.025144390 0.053108500 H15 H 1.086718960 0.638455810 0.215958070 H16 H 0.879336150 0.612395400 0.264115040 H17 H 1.014696950 0.815290190 0.229671700 H18 H -0.011599870 0.640837570 0.468666080 H19 H 0.196295770 0.613877690 0.421277720 H20 H 0.057263240 0.817366680 0.449991730 N1 N 0.135220990 0.993674830 0.086425780 N2 N 0.933343810 0.998569050 0.588262790 N3 N 0.051737460 0.672490850 0.453585520 N4 N 1.022834210 0.670384700 0.230159750 O1 O 1.068126850 0.937612490 0.673465180 O2 O 0.001652680 0.931072310 0.002935610 O3 O -0.112058220 0.734624850 0.490265950 O4 O 1.185484190 0.731808910 0.191725880 #END data_SH1_00494 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9554 _cell_length_b 28.7092 _cell_length_c 13.2488 _cell_angle_alpha 90.0 _cell_angle_beta 32.7719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880029310 0.858332590 0.381806190 C2 C 0.813434090 0.846870550 0.344840490 C3 C 0.844324880 0.798836070 0.288004380 C4 C 0.794814360 0.781251660 0.247935880 C5 C 0.712623980 0.810574560 0.262550290 C6 C 0.681103970 0.858954620 0.319676570 C7 C 0.735715220 0.875786370 0.360340150 C8 C 0.952242740 0.811716850 0.340005490 C9 C 0.929312900 0.777309340 0.285055610 C10 C 0.984804840 0.733127580 0.241351070 C11 C 1.065326730 0.721232460 0.250345860 C12 C 1.088842900 0.755680290 0.305534760 C13 C 1.028144330 0.801729520 0.350155230 C14 C 0.996530230 0.898644030 0.262218300 C15 C 0.946234610 0.935504510 0.379764800 C16 C 1.033501980 0.974919320 0.301370030 C17 C 1.174281870 0.979412710 0.103147030 C18 C 1.225638950 0.942455570 -0.016043510 C19 C 1.129532020 0.901646430 0.073433150 C20 C 0.757873870 0.876102470 0.580183720 C21 C 0.800094060 0.921702340 0.574466410 C22 C 0.706791400 0.944065390 0.736640920 C23 C 0.567732690 0.922137630 0.911222690 C24 C 0.524493430 0.876246720 0.918064220 C25 C 0.626747080 0.854161860 0.743295150 C26 C 0.389553210 0.855323570 1.087889410 C27 C 0.286351290 0.876757020 1.263228150 C28 C 0.469022030 0.943168880 1.079575370 C29 C 1.362174390 0.947157520 -0.207862190 C30 C 1.459325990 0.987503520 -0.299424520 C31 C 1.267117890 1.018519970 0.016349850 C32 C 0.601423540 0.887055580 0.333365090 C33 C 0.546185990 0.870929850 0.293469930 C34 C 0.659869680 0.794617010 0.223680390 C35 C 1.166975170 0.743795270 0.313807820 C36 C 1.228202650 0.698158080 0.269919090 C37 C 1.123922160 0.677064710 0.207640810 H1 H 0.816541800 0.745295750 0.204947310 H2 H 0.713259310 0.911773940 0.403161740 H3 H 0.969107550 0.706645470 0.199680120 H4 H 1.044589330 0.827875200 0.391588850 H5 H 0.998280250 1.003108250 0.386566050 H6 H 1.165983990 0.873729460 -0.013224740 H7 H 0.735894870 0.978329030 0.736136740 H8 H 0.596379540 0.819929310 0.745683580 H9 H 1.237786800 1.047711390 0.094252590 H10 H 1.401446020 0.919855430 -0.297831200 H11 H 0.356302170 0.821175190 1.094534280 H12 H 0.492150830 0.977319430 1.087567710 H13 H 0.267303060 0.937395050 1.364393700 H14 H 1.466263870 1.050580640 -0.232823980 H15 H 1.241743860 0.634406650 0.185767520 H16 H 1.111729500 0.649267050 0.165226110 H17 H 1.185102470 0.769171900 0.354716630 H18 H 0.544639090 0.810997730 0.209846790 H19 H 0.678192190 0.759089300 0.180211390 H20 H 0.577354300 0.923112180 0.375765010 N1 N 1.398985590 1.021809710 -0.170434090 N2 N 0.338936680 0.921732100 1.241749980 N3 N 0.582857650 0.822979770 0.238587840 N4 N 1.199191110 0.666843990 0.217318630 O1 O 0.164986900 0.861735690 1.420573720 O2 O 1.581364630 0.995463310 -0.466345420 O3 O 0.475091800 0.892389130 0.300687440 O4 O 1.298629410 0.683764990 0.272251870 #END data_SH1_00495 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9379 _cell_length_b 24.6101 _cell_length_c 23.7071 _cell_angle_alpha 90.0 _cell_angle_beta 36.7952 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594619970 0.828267970 0.501456640 C2 C 0.327164330 0.838254580 0.602944990 C3 C 0.226550570 0.789441490 0.658429270 C4 C -0.010501940 0.789362030 0.751315910 C5 C -0.157634750 0.837686900 0.793035840 C6 C -0.057612120 0.886969650 0.737631170 C7 C 0.193119760 0.884932500 0.640089010 C8 C 0.635970480 0.768543650 0.504916460 C9 C 0.415648090 0.746756160 0.598405050 C10 C 0.412241570 0.693937660 0.617128250 C11 C 0.627201650 0.660534640 0.543916800 C12 C 0.849617780 0.682184170 0.449652780 C13 C 0.843687660 0.738073490 0.433569320 C14 C 0.628673230 0.839448730 0.427998500 C15 C 0.819679670 0.880079780 0.361681560 C16 C 0.880101600 0.896178470 0.290011410 C17 C 0.753630220 0.872645770 0.281126180 C18 C 0.561197650 0.831727420 0.347605800 C19 C 0.504467710 0.816175390 0.421852170 C20 C 0.786640120 0.866836790 0.469983050 C21 C 0.916402260 0.896851980 0.387392060 C22 C 1.096329750 0.933676250 0.347489090 C23 C 1.155022810 0.942268460 0.387842290 C24 C 1.025204410 0.912206850 0.470962350 C25 C 0.837250880 0.873879060 0.510301910 C26 C 1.083462870 0.920843100 0.509490530 C27 C 1.269886740 0.958809680 0.471340350 C28 C 1.335345060 0.979027240 0.350393850 C29 C 0.439868110 0.809191880 0.338360180 C30 C 0.493748980 0.824154010 0.264952640 C31 C 0.807278180 0.887405510 0.209962420 C32 C -0.201692330 0.933549890 0.778722750 C33 C -0.451542810 0.936355570 0.875663310 C34 C -0.398588370 0.839905170 0.886686100 C35 C 1.056805120 0.649487310 0.379259250 C36 C 1.066194140 0.593784880 0.393924290 C37 C 0.634064060 0.606820100 0.558911600 H1 H -0.090415820 0.753231670 0.794515290 H2 H 0.270817280 0.921301060 0.597684710 H3 H 0.249100200 0.676597790 0.686752090 H4 H 1.007855170 0.754916460 0.363705110 H5 H 1.022851160 0.926622780 0.239282900 H6 H 0.361464970 0.785721050 0.472090940 H7 H 1.196504610 0.956737740 0.285444570 H8 H 0.738525530 0.851087720 0.572285290 H9 H 0.947851560 0.917546810 0.157382990 H10 H 0.296374490 0.778704720 0.387458310 H11 H 0.987952700 0.898682370 0.571349480 H12 H 1.441156280 1.003153050 0.288593180 H13 H 1.519041180 1.013304130 0.361935610 H14 H 0.725829200 0.875649220 0.150953390 H15 H 0.842213560 0.537032750 0.500342800 H16 H 0.476848150 0.587367350 0.626902150 H17 H 1.223293790 0.665200840 0.308860010 H18 H -0.709084190 0.887179030 0.992737080 H19 H -0.487898110 0.805125150 0.933122600 H20 H -0.129031000 0.970447890 0.738115240 N1 N 0.685345740 0.864592160 0.203295540 N2 N 1.386701280 0.986291990 0.389825190 N3 N -0.532755180 0.885921090 0.924082940 N4 N 0.838843000 0.576338820 0.488732980 O1 O 1.336661670 0.969758110 0.499137530 O2 O 0.399464270 0.807160420 0.249923410 O3 O -0.595278020 0.974923130 0.919263370 O4 O 1.237398880 0.561266210 0.337561860 #END data_SH1_00496 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8856 _cell_length_b 32.4252 _cell_length_c 18.4945 _cell_angle_alpha 90.0 _cell_angle_beta 134.7956 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787210420 0.632031740 0.455986670 C2 C 1.028533720 0.637798750 0.540039280 C3 C 1.117449380 0.615774510 0.630909210 C4 C 1.331014830 0.616778920 0.715471590 C5 C 1.465274580 0.639670330 0.713434030 C6 C 1.376912540 0.661911630 0.622246070 C7 C 1.150958120 0.659869030 0.535196220 C8 C 0.747830550 0.604365500 0.508564730 C9 C 0.945567810 0.595299940 0.611634370 C10 C 0.946762940 0.571005880 0.672379070 C11 C 0.751909980 0.554689930 0.633426230 C12 C 0.552280350 0.563683240 0.529765820 C13 C 0.559594830 0.589435860 0.468885450 C14 C 0.664282980 0.672814290 0.417196310 C15 C 0.529561430 0.676800090 0.308786390 C16 C 0.405600950 0.711020160 0.258477360 C17 C 0.410079110 0.742705700 0.313589470 C18 C 0.545270040 0.738905000 0.422709230 C19 C 0.672822140 0.702255580 0.472132990 C20 C 0.708236470 0.613148990 0.358146280 C21 C 0.556481220 0.640265670 0.272628430 C22 C 0.465784050 0.629345950 0.177641760 C23 C 0.521837110 0.591082810 0.163521010 C24 C 0.674448630 0.563633210 0.249233670 C25 C 0.765424930 0.576560900 0.347728500 C26 C 0.727643310 0.526648230 0.234724900 C27 C 0.638805870 0.513262200 0.137299630 C28 C 0.435029610 0.578490450 0.069111850 C29 C 0.548404800 0.769770060 0.475358770 C30 C 0.422624710 0.806459420 0.427497730 C31 C 0.287925760 0.777980280 0.266558970 C32 C 1.508348870 0.683991090 0.621085320 C33 C 1.733531040 0.686385630 0.706954050 C34 C 1.682422860 0.641754530 0.796794820 C35 C 0.364464320 0.547722890 0.492788260 C36 C 0.354037080 0.522042300 0.552224920 C37 C 0.743820470 0.529938860 0.691521340 H1 H 1.401729970 0.600501340 0.784670520 H2 H 1.082256870 0.676262640 0.466519940 H3 H 1.093140140 0.563736820 0.750059360 H4 H 0.412272260 0.596473000 0.391399050 H5 H 0.303046970 0.714758210 0.177084230 H6 H 0.774631750 0.698889560 0.553480160 H7 H 0.351382320 0.649164750 0.112164840 H8 H 0.879508040 0.556482380 0.412532740 H9 H 0.182720110 0.783365880 0.185584800 H10 H 0.648449700 0.767243120 0.556583250 H11 H 0.841056160 0.505994460 0.298007020 H12 H 0.320187540 0.596997540 0.001124640 H13 H 0.426342000 0.533357060 -0.011377220 H14 H 0.205294830 0.833029400 0.285230070 H15 H 0.553806570 0.496909700 0.696002680 H16 H 0.884771590 0.521676240 0.769469610 H17 H 0.215014410 0.554228500 0.415748260 H18 H 1.963809450 0.664885380 0.854153400 H19 H 1.761652670 0.626139010 0.867820250 H20 H 1.444200840 0.700651570 0.553606530 N1 N 0.295289110 0.807292760 0.320297030 N2 N 0.490697050 0.542332640 0.058047630 N3 N 1.804912550 0.663528920 0.792738210 N4 N 0.558254250 0.515008210 0.652905100 O1 O 0.673520450 0.481510270 0.115498120 O2 O 0.412482400 0.835549070 0.465915980 O3 O 1.864381650 0.704772220 0.714702740 O4 O 0.198635920 0.506325570 0.527867390 #END data_SH1_00497 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 13.3269 _cell_length_b 41.6078 _cell_length_c 10.1369 _cell_angle_alpha 90.0 _cell_angle_beta 41.7231 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749971830 0.095416910 0.500092980 C2 C 0.797728230 0.118588310 0.343231390 C3 C 0.779238010 0.151489660 0.403990760 C4 C 0.815361230 0.176134360 0.285315250 C5 C 0.871309280 0.169174320 0.101459580 C6 C 0.890221490 0.136118960 0.039329540 C7 C 0.850557170 0.111029580 0.169675870 C8 C 0.702238070 0.118599540 0.656898610 C9 C 0.720775810 0.151496630 0.596053200 C10 C 0.684670880 0.176149490 0.714678160 C11 C 0.628697600 0.169201320 0.898560930 C12 C 0.609743090 0.136150180 0.960771570 C13 C 0.649387010 0.111052070 0.830479920 C14 C 0.624276300 0.072238960 0.581663250 C15 C 0.673025850 0.039340150 0.549982200 C16 C 0.577931420 0.014691390 0.611671750 C17 C 0.430535960 0.021645650 0.707364420 C18 C 0.380690070 0.054698650 0.739766960 C19 C 0.485149920 0.079792290 0.671983890 C20 C 0.875675840 0.072240690 0.418523060 C21 C 0.826968600 0.039341120 0.450079200 C22 C 0.922083350 0.014692710 0.388325080 C23 C 1.069459770 0.021647460 0.292689110 C24 C 1.119260890 0.054700540 0.260426570 C25 C 1.014778720 0.079794190 0.328281050 C26 C 1.262233020 0.061171270 0.167629900 C27 C 1.367769050 0.036523640 0.099080170 C28 C 1.170349040 -0.002347030 0.227157160 C29 C 0.237705470 0.061169620 0.832606280 C30 C 0.132200100 0.036522000 0.901056280 C31 C 0.329665880 -0.002348800 0.772833550 C32 C 0.944478220 0.129642890 -0.139009920 C33 C 0.984533450 0.154286350 -0.270660020 C34 C 0.909602730 0.193164850 -0.024393760 C35 C 0.555458410 0.129685440 1.139139410 C36 C 0.515411830 0.154338000 1.270742590 C37 C 0.590402460 0.193200200 1.024377220 H1 H 0.802504350 0.201051960 0.327560440 H2 H 0.863929420 0.086233830 0.125768380 H3 H 0.697563540 0.201064290 0.672371780 H4 H 0.635988670 0.086258840 0.874436010 H5 H 0.611827610 -0.010224790 0.589633820 H6 H 0.449939660 0.104587220 0.694861770 H7 H 0.888220210 -0.010223560 0.410260570 H8 H 1.049961440 0.104588730 0.305507410 H9 H 0.357314040 -0.027619820 0.754863430 H10 H 0.199493830 0.085685390 0.857454880 H11 H 1.300413450 0.085686870 0.142891290 H12 H 1.142731490 -0.027618150 0.245026890 H13 H 1.381476570 -0.012834430 0.090070280 H14 H 0.118549970 -0.012836170 0.909879000 H15 H 0.510231130 0.203696770 1.287743090 H16 H 0.600908150 0.218469930 0.989867810 H17 H 0.540928120 0.105171460 1.186828590 H18 H 0.989733410 0.203644520 -0.287749680 H19 H 0.899118550 0.218436860 0.010062330 H20 H 0.958982310 0.105125930 -0.186645990 N1 N 0.191696190 0.004890880 0.862414940 N2 N 1.308305630 0.004892570 0.137614620 N3 N 0.961961680 0.185920020 -0.196481620 N4 N 0.538023590 0.185966420 1.196488590 O1 O 1.495970150 0.039342350 0.015860750 O2 O 0.004008890 0.039340500 0.984252550 O3 O 1.033194460 0.151462180 -0.430580840 O4 O 0.466729350 0.151525140 1.430672140 #END data_SH1_00498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9306 _cell_length_b 15.4788 _cell_length_c 30.455 _cell_angle_alpha 90.0 _cell_angle_beta 50.5661 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435989420 0.763531990 0.952885110 C2 C 0.353090180 0.696391570 0.936402370 C3 C 0.507617860 0.645545650 0.888699410 C4 C 0.465690320 0.581697200 0.867038520 C5 C 0.268772840 0.565625670 0.891781990 C6 C 0.112481720 0.616537330 0.939802540 C7 C 0.164324480 0.683028920 0.961040360 C8 C 0.654338730 0.745595530 0.909501460 C9 C 0.692081340 0.675670830 0.872229400 C10 C 0.878066820 0.649042470 0.830220800 C11 C 1.034343560 0.690648100 0.823435150 C12 C 0.997460890 0.761070200 0.860788880 C13 C 0.798962230 0.786689530 0.904369460 C14 C 0.382074990 0.856698130 0.950897450 C15 C 0.280487540 0.897433200 1.005773030 C16 C 0.218879120 0.980971120 1.013457670 C17 C 0.255481390 1.027583240 0.967038210 C18 C 0.357651810 0.987007240 0.911684910 C19 C 0.419511350 0.898879750 0.905804510 C20 C 0.354409080 0.755428920 1.014747600 C21 C 0.263540230 0.835421620 1.044871380 C22 C 0.180983590 0.842340380 1.100866480 C23 C 0.185092880 0.770212900 1.129315250 C24 C 0.276294090 0.689497970 1.099270980 C25 C 0.361208240 0.685536360 1.040321360 C26 C 0.279451620 0.620032030 1.127226490 C27 C 0.195712190 0.622750130 1.185867780 C28 C 0.103776840 0.773604280 1.185932690 C29 C 0.392366210 1.032729920 0.867009910 C30 C 0.331912240 1.120459550 0.872048780 C31 C 0.196457850 1.112248220 0.972410440 C32 C -0.077731540 0.600447850 0.963445140 C33 C -0.132133650 0.534572250 0.942893550 C34 C 0.218030560 0.501856920 0.871577630 C35 C 1.149861020 0.800919560 0.853853920 C36 C 1.348314590 0.776324970 0.810735570 C37 C 1.225322600 0.666348800 0.781654590 H1 H 0.579099130 0.542598200 0.831233890 H2 H 0.049681500 0.721639960 0.996832390 H3 H 0.910278250 0.596676200 0.801669560 H4 H 0.768688180 0.839092910 0.932621420 H5 H 0.142266110 1.013040220 1.054249960 H6 H 0.495899800 0.867561920 0.864835200 H7 H 0.111831270 0.901703850 1.124448840 H8 H 0.429880420 0.625865510 1.017231200 H9 H 0.119510630 1.147485840 1.012074000 H10 H 0.468295620 1.003134350 0.825638620 H11 H 0.346955780 0.559664740 1.105258200 H12 H 0.032884980 0.831102630 1.211559830 H13 H 0.049789470 0.707802520 1.253103220 H14 H 0.189092220 1.216535410 0.932334990 H15 H 1.508920430 0.688414760 0.745523450 H16 H 1.266050520 0.614559750 0.751973280 H17 H 1.123991050 0.853394610 0.881426310 H18 H -0.004264850 0.441312350 0.880604940 H19 H 0.324996440 0.460884590 0.835983240 H20 H -0.195142230 0.637963370 0.999195870 N1 N 0.232863170 1.154539980 0.928016300 N2 N 0.109733260 0.704747620 1.211621210 N3 N 0.031577040 0.488157230 0.895678640 N4 N 1.369467300 0.706627180 0.776249520 O1 O 0.189810710 0.565935730 1.214788820 O2 O 0.354271720 1.166924230 0.835849210 O3 O -0.293976980 0.514667190 0.960243280 O4 O 1.493676320 0.806583180 0.800661440 #END data_SH1_00499 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.507 _cell_length_b 13.4052 _cell_length_c 14.1348 _cell_angle_alpha 90.0 _cell_angle_beta 103.4125 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.760844740 0.304146770 0.811838600 C2 C 0.689513180 0.314007750 0.848763280 C3 C 0.643391910 0.392928390 0.797392290 C4 C 0.576897430 0.414448390 0.819038660 C5 C 0.553382060 0.358601750 0.892537140 C6 C 0.599507170 0.279061030 0.944542090 C7 C 0.669054130 0.259330370 0.919005510 C8 C 0.750529380 0.385860960 0.733905470 C9 C 0.680751660 0.436922220 0.727056520 C10 C 0.660416760 0.512795730 0.661797060 C11 C 0.708433890 0.541174280 0.600612730 C12 C 0.778748740 0.490121740 0.607099190 C13 C 0.797599350 0.410701790 0.677035700 C14 C 0.831817960 0.316807800 0.892200980 C15 C 0.878055180 0.229126440 0.898133540 C16 C 0.944274230 0.224647050 0.965241050 C17 C 0.967392740 0.306942260 1.029242790 C18 C 0.921148500 0.395439220 1.023689420 C19 C 0.851896810 0.396440300 0.951738920 C20 C 0.771505810 0.199892050 0.772492520 C21 C 0.841122790 0.157533200 0.824834300 C22 C 0.861709530 0.064592080 0.801378490 C23 C 0.814106800 0.009793150 0.725047920 C24 C 0.743957550 0.051946980 0.672047190 C25 C 0.724837150 0.150126730 0.699555630 C26 C 0.698260970 -0.001762040 0.598254100 C27 C 0.716341330 -0.099551830 0.569856350 C28 C 0.832151990 -0.084544800 0.698283260 C29 C 0.944061390 0.474729090 1.086012870 C30 C 1.012776630 0.475094290 1.158073810 C31 C 1.033849800 0.306445250 1.098501250 C32 C 0.576214610 0.225438580 1.015603210 C33 C 0.507200100 0.243991960 1.042017160 C34 C 0.486645050 0.377191290 0.917403880 C35 C 0.824839960 0.518188760 0.547497650 C36 C 0.807029690 0.597030060 0.477478250 C37 C 0.690650210 0.617402840 0.533299820 H1 H 0.541234300 0.473355440 0.781514900 H2 H 0.704177880 0.200279730 0.957021800 H3 H 0.608304500 0.552330890 0.655225630 H4 H 0.849819020 0.371785960 0.682898590 H5 H 0.980016910 0.159646860 0.971178700 H6 H 0.816680970 0.461810670 0.946542430 H7 H 0.913707780 0.031105000 0.839579070 H8 H 0.672739490 0.182761550 0.660822880 H9 H 1.071718280 0.243651160 1.107719560 H10 H 0.910060660 0.540946250 1.082477900 H11 H 0.645932440 0.028925350 0.558353350 H12 H 0.883274980 -0.121639080 0.733832140 H13 H 0.799961300 -0.203465120 0.607084950 H14 H 1.102971740 0.383912790 1.208278560 H15 H 0.723411580 0.698452470 0.427575060 H16 H 0.639431940 0.659430110 0.523571290 H17 H 0.877293600 0.480677840 0.551742500 H18 H 0.416949170 0.337605370 1.004594190 H19 H 0.448841880 0.435014320 0.882417090 H20 H 0.610122300 0.166086210 1.054740870 N1 N 1.054205270 0.384921340 1.157758780 N2 N 0.786304430 -0.134402090 0.626198290 N3 N 0.465922060 0.323479390 0.986851530 N4 N 0.736878210 0.642517110 0.476668670 O1 O 0.680618680 -0.153608120 0.506333910 O2 O 1.038566570 0.540282620 1.216613220 O3 O 0.481058490 0.201798650 1.103092160 O4 O 0.843103170 0.628094660 0.421405630 #END data_SH1_00500 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.6468 _cell_length_b 13.2955 _cell_length_c 25.2678 _cell_angle_alpha 90.0 _cell_angle_beta 46.264 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093852680 0.738431270 0.626353090 C2 C 0.078888950 0.624711770 0.625081910 C3 C -0.038059820 0.593636040 0.691406240 C4 C -0.070227480 0.494833390 0.701629000 C5 C 0.012252660 0.422741200 0.646504330 C6 C 0.130112570 0.453465190 0.579608050 C7 C 0.159636360 0.558439820 0.571489970 C8 C -0.027031290 0.768966940 0.700481690 C9 C -0.102921200 0.681969040 0.737573970 C10 C -0.215228820 0.692308140 0.804837610 C11 C -0.256942690 0.789356000 0.838105740 C12 C -0.181061400 0.877257630 0.801099490 C13 C -0.063502400 0.862344560 0.730333230 C14 C 0.197382690 0.765950370 0.618484670 C15 C 0.280027030 0.830398620 0.555676080 C16 C 0.379213740 0.863966550 0.538535550 C17 C 0.400550660 0.835024230 0.582977460 C18 C 0.317759570 0.770182860 0.646279760 C19 C 0.214625070 0.736854900 0.661987670 C20 C 0.126180620 0.794077880 0.561349230 C21 C 0.236429930 0.847619220 0.520688360 C22 C 0.281753980 0.902463010 0.460315120 C23 C 0.219631920 0.906477170 0.437752830 C24 C 0.108621030 0.852784950 0.478407170 C25 C 0.064633450 0.796107490 0.541613980 C26 C 0.049174830 0.857163100 0.456080970 C27 C 0.091562610 0.913151270 0.393333410 C28 C 0.261420130 0.960775110 0.377088640 C29 C 0.339259100 0.742606700 0.688961300 C30 C 0.441388510 0.775010390 0.674189730 C31 C 0.499438570 0.866791450 0.568184990 C32 C 0.209319620 0.383035880 0.526570940 C33 C 0.181546700 0.278258500 0.533675210 C34 C -0.015565170 0.321803020 0.653974960 C35 C -0.222336580 0.970906470 0.833801380 C36 C -0.339030310 0.987220380 0.904182710 C37 C -0.369760550 0.804175620 0.906069630 H1 H -0.157524150 0.469563460 0.750953220 H2 H 0.247131220 0.582731320 0.521956970 H3 H -0.273980340 0.628157460 0.833836730 H4 H -0.005661940 0.927034200 0.701921990 H5 H 0.442665280 0.912434280 0.491652970 H6 H 0.151907830 0.688449760 0.708975580 H7 H 0.364394120 0.943350450 0.428833270 H8 H -0.018033170 0.755597290 0.572608410 H9 H 0.565692570 0.915204860 0.522167450 H10 H 0.278197880 0.694380730 0.736197430 H11 H -0.033512810 0.817476620 0.485951390 H12 H 0.343338330 1.002990150 0.343626710 H13 H 0.232409070 1.003164790 0.312599570 H14 H 0.589941000 0.862011770 0.599690560 H15 H -0.489435990 0.906485760 0.985863840 H16 H -0.432176150 0.742967660 0.937501740 H17 H -0.166577640 1.036814510 0.806725910 H18 H 0.042649330 0.181846050 0.607162430 H19 H -0.101272120 0.292315310 0.701984320 H20 H 0.297258080 0.405110540 0.476580430 N1 N 0.517266670 0.838395090 0.610934440 N2 N 0.201141120 0.963212270 0.357110950 N3 N 0.063781260 0.255631160 0.601231270 N4 N -0.406670340 0.896326970 0.936058860 O1 O 0.047007970 0.922423500 0.368621410 O2 O 0.469426660 0.755615580 0.707757930 O3 O 0.243825140 0.209755290 0.490804550 O4 O -0.384777840 1.065831050 0.938195380 #END data_SH1_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 11.6461 _cell_length_b 20.1789 _cell_length_c 18.1315 _cell_angle_alpha 90.0 _cell_angle_beta 73.4658 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.641352330 0.026403890 0.173730300 C2 C 0.669039820 -0.040457700 0.132235240 C3 C 0.666891360 -0.034051190 0.053272480 C4 C 0.689287540 -0.087951140 0.005736170 C5 C 0.714733840 -0.150446290 0.034535400 C6 C 0.717055590 -0.157269100 0.113943440 C7 C 0.692872200 -0.098985030 0.161660890 C8 C 0.623163190 0.071668170 0.110033400 C9 C 0.638807520 0.034608060 0.039675930 C10 C 0.626508750 0.065541180 -0.024659410 C11 C 0.598197020 0.134513710 -0.021893540 C12 C 0.582320430 0.172133110 0.048717300 C13 C 0.596222920 0.137231270 0.114891000 C14 C 0.532450070 0.024098840 0.245132030 C15 C 0.566109410 0.044471600 0.312505910 C16 C 0.482261340 0.046028650 0.382671180 C17 C 0.361548100 0.027454590 0.388931930 C18 C 0.327013150 0.006900690 0.321370700 C19 C 0.418710970 0.006104580 0.248797180 C20 C 0.740777330 0.050292370 0.207521290 C21 C 0.693676430 0.060508520 0.289476170 C22 C 0.767447290 0.081878450 0.331188930 C23 C 0.890996680 0.093996840 0.293359880 C24 C 0.939035910 0.083824870 0.210892460 C25 C 0.857596530 0.061282100 0.169567430 C26 C 1.058834090 0.095700580 0.174823390 C27 C 1.141236550 0.118139990 0.214980210 C28 C 0.969682460 0.115649170 0.332729270 C29 C 0.209857340 -0.010984420 0.328067100 C30 C 0.117382890 -0.010510480 0.399786500 C31 C 0.273052000 0.028120580 0.458471710 C32 C 0.741783100 -0.218022610 0.141257350 C33 C 0.766060420 -0.276567680 0.094645500 C34 C 0.738032370 -0.206613910 -0.011005200 C35 C 0.554923150 0.238913130 0.050773610 C36 C 0.540734550 0.274489810 -0.014480870 C37 C 0.584711710 0.168321670 -0.085252970 H1 H 0.688210720 -0.084447650 -0.053798830 H2 H 0.694225610 -0.103135580 0.221034630 H3 H 0.637806970 0.038824050 -0.078212510 H4 H 0.584705110 0.164480110 0.168052410 H5 H 0.505246150 0.061139660 0.434150760 H6 H 0.394610730 -0.009093110 0.197791170 H7 H 0.734282370 0.089930600 0.392804490 H8 H 0.891832430 0.053432940 0.108028100 H9 H 0.290788410 0.042752230 0.511689290 H10 H 0.183215870 -0.026353690 0.278140270 H11 H 1.095494420 0.088284080 0.113471500 H12 H 0.941618760 0.124511060 0.394217700 H13 H 1.142480670 0.142490770 0.324958140 H14 H 0.095967050 0.011028360 0.513845560 H15 H 0.548343060 0.257586560 -0.127694960 H16 H 0.594929960 0.144221000 -0.140159550 H17 H 0.542920590 0.267368380 0.103036280 H18 H 0.778657370 -0.305656270 -0.016157640 H19 H 0.738168690 -0.206059280 -0.070794160 H20 H 0.743735920 -0.223637230 0.200262820 N1 N 0.160208710 0.010398360 0.462673980 N2 N 1.085481670 0.126644050 0.295665700 N3 N 0.761693140 -0.264772400 0.017609970 N4 N 0.558073210 0.233223600 -0.081009350 O1 O 1.248046080 0.130172890 0.189409720 O2 O 0.011732810 -0.025174820 0.412565030 O3 O 0.788851690 -0.332432110 0.112366880 O4 O 0.516771350 0.332973740 -0.019405750 #END data_SH1_00502 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8791 _cell_length_b 13.1107 _cell_length_c 22.6063 _cell_angle_alpha 90.0 _cell_angle_beta 121.9413 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282863350 1.107163300 0.313655370 C2 C 0.307122840 1.098379370 0.264932510 C3 C 0.349977230 1.179387580 0.278865530 C4 C 0.377203830 1.185928100 0.241158800 C5 C 0.363057860 1.112408440 0.188062600 C6 C 0.319972690 1.030661610 0.173748970 C7 C 0.292542430 1.027142430 0.214937560 C8 C 0.316438630 1.201832920 0.356892140 C9 C 0.355684780 1.242731750 0.335178530 C10 C 0.389964490 1.327534460 0.367051450 C11 C 0.386751310 1.375292050 0.421786790 C12 C 0.347352930 1.334558210 0.443918090 C13 C 0.312166320 1.245086460 0.408669040 C14 C 0.213344170 1.116917880 0.274692420 C15 C 0.188037130 1.035494270 0.294727650 C16 C 0.126563830 1.029685230 0.266079510 C17 C 0.087636460 1.104392030 0.216379430 C18 C 0.112783340 1.186563630 0.195967190 C19 C 0.177834320 1.189265880 0.227662060 C20 C 0.294552020 1.011500860 0.358097320 C21 C 0.237763260 0.970941440 0.345797500 C22 C 0.237728870 0.885369090 0.380247990 C23 C 0.294010860 0.836458310 0.428321200 C24 C 0.351345060 0.876844420 0.440967490 C25 C 0.348912590 0.967175420 0.403367280 C26 C 0.405597520 0.828878770 0.487627470 C27 C 0.408925100 0.738929610 0.525519090 C28 C 0.296652730 0.749668690 0.464595220 C29 C 0.074679180 1.258527400 0.147791960 C30 C 0.009845130 1.257087270 0.115691910 C31 C 0.025118940 1.102225480 0.185753380 C32 C 0.306588980 0.959860880 0.122205060 C33 C 0.333421660 0.962125270 0.080682960 C34 C 0.389249030 1.115373480 0.148319000 C35 C 0.344583500 1.381390680 0.496985780 C36 C 0.379251670 1.470470070 0.532669740 C37 C 0.420427910 1.461254380 0.455844660 H1 H 0.409546920 1.246036090 0.250604610 H2 H 0.260306030 0.966709710 0.204996080 H3 H 0.419800720 1.359753710 0.351714850 H4 H 0.282529210 1.213637380 0.424472710 H5 H 0.106419250 0.969285050 0.280246520 H6 H 0.197401110 1.249989170 0.213067110 H7 H 0.195697320 0.853383100 0.371936190 H8 H 0.391221400 0.998387030 0.412140170 H9 H 0.002515550 1.043791050 0.197895960 H10 H 0.092931870 1.319997720 0.132245550 H11 H 0.448523480 0.858311460 0.497418160 H12 H 0.256193810 0.714402860 0.458391080 H13 H 0.351752490 0.641679910 0.535838410 H14 H -0.056151830 1.171329390 0.116974030 H15 H 0.441336510 1.567551450 0.531822460 H16 H 0.450932520 1.496705920 0.442743380 H17 H 0.315407440 1.351688960 0.513853890 H18 H 0.394495890 1.047963540 0.069842850 H19 H 0.421803960 1.173569450 0.155440290 H20 H 0.274588460 0.898716160 0.111135390 N1 N -0.010406810 1.173510030 0.139149370 N2 N 0.350244300 0.705230980 0.509500140 N3 N 0.375093910 1.045208180 0.098702230 N4 N 0.416513930 1.504598250 0.507169610 O1 O 0.453848510 0.690387770 0.567705810 O2 O -0.028044460 1.316067860 0.072834610 O3 O 0.325145410 0.904163090 0.034115290 O4 O 0.380487060 1.517993090 0.579893360 #END data_SH1_00503 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 31.1938 _cell_length_b 8.4625 _cell_length_c 24.8264 _cell_angle_alpha 90.0 _cell_angle_beta 53.8596 _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 0.723868330 0.079089420 0.113728310 C2 C 0.779634040 0.148089010 0.080237940 C3 C 0.811484020 0.122031190 0.009059210 C4 C 0.862757000 0.174339630 -0.030572890 C5 C 0.884576300 0.254650850 -0.001261810 C6 C 0.852757260 0.281310030 0.070339980 C7 C 0.798964740 0.223898550 0.109891430 C8 C 0.727278180 0.010851830 0.054075460 C9 C 0.779423830 0.038005740 -0.006961660 C10 C 0.791083490 -0.013498870 -0.066387790 C11 C 0.751511560 -0.094056520 -0.067750650 C12 C 0.698941640 -0.121811180 -0.006517580 C13 C 0.688665130 -0.065220140 0.054777260 C14 C 0.709013120 -0.044366480 0.167376770 C15 C 0.661318540 0.002860210 0.230748420 C16 C 0.641005470 -0.090648430 0.285633270 C17 C 0.667144790 -0.234885080 0.279947980 C18 C 0.715162120 -0.283184690 0.216326940 C19 C 0.734949540 -0.180495010 0.160023090 C20 C 0.679553080 0.201819950 0.153226000 C21 C 0.643280130 0.153611660 0.222084100 C22 C 0.600679280 0.246369950 0.266265810 C23 C 0.592284910 0.390800090 0.243996850 C24 C 0.628624760 0.440081420 0.174768270 C25 C 0.672886270 0.338153230 0.130216290 C26 C 0.620133460 0.580194220 0.153722120 C27 C 0.576320650 0.683163440 0.197319910 C28 C 0.549849730 0.489228830 0.286543400 C29 C 0.740165350 -0.423111140 0.211363480 C30 C 0.721072690 -0.526815600 0.266831340 C31 C 0.648335790 -0.334044750 0.333839070 C32 C 0.874276670 0.359205000 0.098220520 C33 C 0.927719340 0.417174640 0.059674630 C34 C 0.936216870 0.310076490 -0.038979110 C35 C 0.660904840 -0.199939840 -0.008393650 C36 C 0.670394640 -0.257114690 -0.068902010 C37 C 0.761136050 -0.148718680 -0.126461810 H1 H 0.887508250 0.156253480 -0.084165190 H2 H 0.774643960 0.242721980 0.163376130 H3 H 0.829945330 0.005416510 -0.112929520 H4 H 0.649683990 -0.084858390 0.100937700 H5 H 0.605239810 -0.057841670 0.333799350 H6 H 0.770717680 -0.214588260 0.112176200 H7 H 0.572853770 0.212822030 0.318244880 H8 H 0.700397160 0.372988310 0.078405310 H9 H 0.612846060 -0.307364390 0.383068120 H10 H 0.775923090 -0.460151970 0.164243560 H11 H 0.646941960 0.617963840 0.102305430 H12 H 0.520842590 0.461793580 0.338885680 H13 H 0.511740930 0.695826500 0.295746530 H14 H 0.659678920 -0.540956680 0.366787710 H15 H 0.730560830 -0.263777210 -0.169503100 H16 H 0.799152910 -0.133220580 -0.174364720 H17 H 0.621655600 -0.221203100 0.036893920 H18 H 0.993575770 0.425429620 -0.038084640 H19 H 0.962720570 0.295405140 -0.092634690 H20 H 0.850935180 0.379661360 0.151456190 N1 N 0.673733440 -0.469047520 0.327049150 N2 N 0.542927790 0.624442340 0.264234560 N3 N 0.955709730 0.385228770 -0.010075510 N4 N 0.723161900 -0.224121160 -0.126271260 O1 O 0.564900880 0.808755180 0.184444680 O2 O 0.739691050 -0.652305660 0.268380320 O3 O 0.950821740 0.487078690 0.078680260 O4 O 0.640100770 -0.327127960 -0.076578320 #END data_SH1_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 14.4126 _cell_length_b 12.3751 _cell_length_c 29.8486 _cell_angle_alpha 90.0 _cell_angle_beta 129.6136 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931697490 0.886118520 0.328878100 C2 C 0.861842260 0.907046730 0.263900530 C3 C 0.845785090 0.807418980 0.234436000 C4 C 0.785616750 0.807709210 0.175994450 C5 C 0.738882050 0.906816470 0.144345580 C6 C 0.754692610 1.007403700 0.173707830 C7 C 0.818733140 1.002754230 0.235315860 C8 C 0.953813480 0.763910850 0.333368490 C9 C 0.902094950 0.719770840 0.276972660 C10 C 0.911497240 0.611767270 0.271087750 C11 C 0.972569210 0.543051540 0.320886320 C12 C 1.024847470 0.586905940 0.377785460 C13 C 1.012490920 0.701212140 0.381665770 C14 C 1.048031410 0.952367890 0.368319460 C15 C 1.046030340 1.018243760 0.407660280 C16 C 1.141363430 1.083924070 0.446774640 C17 C 1.242645820 1.086990310 0.448503030 C18 C 1.245295580 1.020907330 0.409043810 C19 C 1.142613060 0.953102460 0.368659450 C20 C 0.863077010 0.921166870 0.349913040 C21 C 0.932774440 0.999141430 0.396388040 C22 C 0.888170780 1.041224250 0.421574440 C23 C 0.772587660 1.007736340 0.401712210 C24 C 0.701927710 0.929288400 0.354957710 C25 C 0.752966410 0.887381700 0.329881550 C26 C 0.590081420 0.897416350 0.336044710 C27 C 0.537807260 0.938224480 0.360458990 C28 C 0.723059920 1.047692310 0.425615160 C29 C 1.343831230 1.024476880 0.411082050 C30 C 1.446822790 1.091443870 0.450958200 C31 C 1.341557150 1.151937960 0.487194420 C32 C 0.709085500 1.102942840 0.142648450 C33 C 0.645125800 1.109164820 0.081332850 C34 C 0.677292420 0.911819090 0.085166170 C35 C 1.083797930 0.519644810 0.425732540 C36 C 1.097000060 0.405715690 0.422723730 C37 C 0.984754240 0.433196620 0.317447530 H1 H 0.772351150 0.733977820 0.152844350 H2 H 0.831379490 1.076972900 0.257939590 H3 H 0.873433440 0.576613930 0.229212510 H4 H 1.050915700 0.735348930 0.423747530 H5 H 1.142072550 1.134195230 0.476789450 H6 H 1.142994410 0.903267220 0.338895840 H7 H 0.938730230 1.099902630 0.456550450 H8 H 0.701563060 0.828794420 0.294972260 H9 H 1.347229330 1.203751750 0.518132870 H10 H 1.346710050 0.975609970 0.381908090 H11 H 0.536758150 0.839078760 0.301275010 H12 H 0.769388730 1.106379040 0.460593720 H13 H 0.578524360 1.044461170 0.423821500 H14 H 1.507673640 1.201026760 0.516343310 H15 H 1.051176750 0.290093280 0.362093790 H16 H 0.948620560 0.393717190 0.276835220 H17 H 1.123026880 0.551465730 0.468277310 H18 H 0.589304460 1.009096100 0.013152380 H19 H 0.661376820 0.840866160 0.059828390 H20 H 0.720353680 1.178255110 0.164082220 N1 N 1.435611720 1.153207450 0.487861740 N2 N 0.614111960 1.014762740 0.406066080 N3 N 0.634306290 1.006183080 0.056495040 N4 N 1.042660900 0.370470100 0.365012100 O1 O 0.440586780 0.916171580 0.347389930 O2 O 1.538231350 1.101186330 0.456667880 O3 O 0.601152680 1.188313510 0.049590110 O4 O 1.146791550 0.338892030 0.461821050 #END data_SH1_00505 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.6003 _cell_length_b 8.5528 _cell_length_c 43.8772 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448446970 0.115271790 0.118127260 C2 C 0.390230960 0.185226050 0.141595850 C3 C 0.307843730 0.161754040 0.132013970 C4 C 0.245972920 0.215308180 0.149685850 C5 C 0.263236130 0.294379340 0.177593350 C6 C 0.346007910 0.318424350 0.187384530 C7 C 0.409004140 0.259757760 0.167951640 C8 C 0.390506410 0.049358570 0.094123110 C9 C 0.308012030 0.078548770 0.102945870 C10 C 0.246350260 0.029293120 0.084703030 C11 C 0.263939260 -0.050971150 0.056954520 C12 C 0.346821020 -0.080764280 0.047926930 C13 C 0.409587390 -0.026473950 0.067940600 C14 C 0.508080630 0.234995060 0.105160760 C15 C 0.589918020 0.184964880 0.110688030 C16 C 0.652859330 0.274943310 0.100965060 C17 C 0.637254110 0.418263260 0.085353410 C18 C 0.555043860 0.469359530 0.079707370 C19 C 0.490872090 0.370363660 0.090413850 C20 C 0.504969920 -0.008490520 0.131637880 C21 C 0.588013410 0.035872950 0.126901890 C22 C 0.648603540 -0.058359660 0.137213290 C23 C 0.629354890 -0.200493470 0.152653080 C24 C 0.545913180 -0.245906200 0.157501970 C25 C 0.484323010 -0.142581970 0.146195580 C26 C 0.527931890 -0.383799390 0.172486380 C27 C 0.588391380 -0.488095260 0.183900230 C28 C 0.688235150 -0.300234290 0.163569510 C29 C 0.540595170 0.608357330 0.064564590 C30 C 0.603662220 0.708414990 0.053744470 C31 C 0.698627030 0.513863670 0.075009770 C32 C 0.362063930 0.395166830 0.214451390 C33 C 0.300183930 0.454368780 0.234086770 C34 C 0.202997900 0.351009110 0.196359110 C35 C 0.363193100 -0.158612810 0.021007510 C36 C 0.301544520 -0.213504660 0.000800530 C37 C 0.203923240 -0.103397110 0.037630970 H1 H 0.183573900 0.199167070 0.142999710 H2 H 0.471096100 0.276615000 0.174888010 H3 H 0.183876300 0.049761600 0.090813650 H4 H 0.471758370 -0.047641100 0.061578850 H5 H 0.714876900 0.239988210 0.104833640 H6 H 0.429174620 0.406592550 0.086410210 H7 H 0.711458630 -0.027690700 0.133945150 H8 H 0.421756600 -0.174556030 0.149601410 H9 H 0.761610950 0.484917030 0.078222500 H10 H 0.479634230 0.647447960 0.060244690 H11 H 0.466027490 -0.418683170 0.176214130 H12 H 0.751902320 -0.275633470 0.160965230 H13 H 0.711906520 -0.505553630 0.185940290 H14 H 0.727515330 0.717380990 0.052891450 H15 H 0.177875200 -0.216574030 -0.002351850 H16 H 0.140567580 -0.086254390 0.042557250 H17 H 0.424667860 -0.181379780 0.014077510 H18 H 0.176483100 0.466061920 0.236093870 H19 H 0.139703200 0.338270410 0.190847690 H20 H 0.423453710 0.413668440 0.221948760 N1 N 0.682190110 0.648074470 0.060386670 N2 N 0.668389160 -0.433202490 0.178016760 N3 N 0.220986260 0.424968410 0.222488880 N4 N 0.222216350 -0.178604120 0.011667470 O1 O 0.579744120 -0.611992200 0.197373030 O2 O 0.598183440 0.832807130 0.040209020 O3 O 0.307106470 0.523432250 0.258323260 O4 O 0.308747840 -0.283032150 -0.023371280 #END data_SH1_00506 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.3806 _cell_length_b 8.5712 _cell_length_c 24.3587 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.878887410 0.563481390 0.653543540 C2 C 0.906345120 0.690039970 0.643076730 C3 C 0.930177880 0.640648300 0.600578940 C4 C 0.956808890 0.736335590 0.584755440 C5 C 0.960913270 0.884976610 0.610424020 C6 C 0.937025950 0.935476920 0.653224660 C7 C 0.909402340 0.830361110 0.668399870 C8 C 0.889587050 0.436558750 0.612487820 C9 C 0.919915060 0.485437870 0.581845680 C10 C 0.933864640 0.389356410 0.542875310 C11 C 0.918314310 0.240817570 0.532671040 C12 C 0.887786770 0.190836650 0.563351810 C13 C 0.874097220 0.296351200 0.603959650 C14 C 0.878208700 0.506263280 0.713190750 C15 C 0.843997850 0.528861580 0.736628830 C16 C 0.837631640 0.485654620 0.789666860 C17 C 0.864927430 0.418223880 0.821660670 C18 C 0.899424450 0.395115010 0.798344490 C19 C 0.904787830 0.442609720 0.742290870 C20 C 0.841408410 0.621107330 0.645418560 C21 C 0.821464040 0.599189910 0.695130260 C22 C 0.787255320 0.642883770 0.696895410 C23 C 0.771405900 0.710146170 0.649436010 C24 C 0.791316100 0.732559080 0.599258010 C25 C 0.827259940 0.684564060 0.599518300 C26 C 0.775715290 0.797829430 0.553528100 C27 C 0.739985720 0.846311400 0.552490460 C28 C 0.736893880 0.756497670 0.648924480 C29 C 0.925675630 0.329695990 0.829684450 C30 C 0.920833830 0.281729360 0.885526710 C31 C 0.859941430 0.372346360 0.875521270 C32 C 0.941236520 1.079656910 0.677822560 C33 C 0.968564110 1.185830760 0.663272600 C34 C 0.987392870 0.986471500 0.596033580 C35 C 0.872927010 0.046749470 0.553143750 C36 C 0.886180480 -0.059820750 0.512904710 C37 C 0.931341380 0.138930500 0.493726980 H1 H 0.975060320 0.701976260 0.552938120 H2 H 0.891337980 0.866061930 0.700239910 H3 H 0.956631410 0.423324230 0.519299360 H4 H 0.851343110 0.261049430 0.627241100 H5 H 0.812165390 0.501393580 0.808234770 H6 H 0.930348210 0.426282180 0.724214840 H7 H 0.771707800 0.627666900 0.733728880 H8 H 0.842511880 0.700369660 0.562460350 H9 H 0.835096100 0.385223170 0.896164920 H10 H 0.951442760 0.311980630 0.812722660 H11 H 0.790301200 0.815023280 0.515976520 H12 H 0.720141540 0.744147730 0.684471640 H13 H 0.697364760 0.853104180 0.603685830 H14 H 0.882207910 0.275958410 0.944079260 H15 H 0.925901810 -0.073994090 0.456384010 H16 H 0.953986530 0.166595420 0.469001970 H17 H 0.850202180 0.008428050 0.575749000 H18 H 1.010106690 1.199206190 0.610074640 H19 H 1.006352070 0.958403440 0.564580980 H20 H 0.923601690 1.118368680 0.709717520 N1 N 0.886091680 0.309214490 0.904655680 N2 N 0.722660230 0.819470570 0.603692110 N3 N 0.990635250 1.125605750 0.620874350 N4 N 0.916182770 -0.000094010 0.484983180 O1 O 0.723542070 0.904873000 0.514803710 O2 O 0.941918270 0.223136490 0.916948420 O3 O 0.974793530 1.315093080 0.682010950 O4 O 0.875314800 -0.189038830 0.500439270 #END data_SH1_00507 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.9696 _cell_length_b 15.7207 _cell_length_c 39.6957 _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 0.366709400 0.362381400 0.623390230 C2 C 0.409409880 0.423525120 0.644485340 C3 C 0.393340380 0.510674000 0.636223850 C4 C 0.425731430 0.575761460 0.652167340 C5 C 0.475409880 0.557126500 0.676964260 C6 C 0.491845480 0.469568430 0.685411330 C7 C 0.456284280 0.403317700 0.667896780 C8 C 0.324546620 0.423920170 0.602202250 C9 C 0.341372670 0.510916190 0.610334160 C10 C 0.309552990 0.576301700 0.594290380 C11 C 0.259720130 0.558126550 0.569518350 C12 C 0.242523710 0.470724410 0.561202620 C13 C 0.277502860 0.404146850 0.578818770 C14 C 0.408466810 0.300634940 0.602094770 C15 C 0.391817120 0.213719650 0.610449890 C16 C 0.423338020 0.148178440 0.594356690 C17 C 0.472673150 0.166111720 0.569306260 C18 C 0.489686450 0.253431600 0.560763580 C19 C 0.455047030 0.320180220 0.578447920 C20 C 0.324420330 0.301445020 0.644787530 C21 C 0.340354270 0.214215490 0.636593050 C22 C 0.308290890 0.149284640 0.652802440 C23 C 0.259099420 0.168163610 0.677814730 C24 C 0.242799920 0.255802980 0.686194280 C25 C 0.277990000 0.321882260 0.668390900 C26 C 0.195084070 0.273386750 0.710461640 C27 C 0.159552000 0.208491330 0.728444190 C28 C 0.225127140 0.104981880 0.695006500 C29 C 0.537537310 0.270099910 0.536462340 C30 C 0.572536670 0.204528390 0.518600660 C31 C 0.506117690 0.102283820 0.552227540 C32 C 0.540044630 0.452220670 0.709462380 C33 C 0.575957330 0.517289660 0.727153040 C34 C 0.509744970 0.620474120 0.693875230 C35 C 0.194182260 0.453822380 0.537173970 C36 C 0.158845360 0.519222250 0.519381650 C37 C 0.225947980 0.621789580 0.552506490 H1 H 0.414582250 0.641758650 0.646418690 H2 H 0.467878670 0.337641110 0.673870200 H3 H 0.321273420 0.642193020 0.599940440 H4 H 0.265339670 0.338579160 0.572945690 H5 H 0.411742600 0.082342750 0.600171550 H6 H 0.467086330 0.385690750 0.572411480 H7 H 0.319347230 0.083231590 0.647110150 H8 H 0.266482690 0.387617390 0.674305690 H9 H 0.496600890 0.035489010 0.556980760 H10 H 0.550566150 0.334862070 0.529914420 H11 H 0.182580550 0.338393200 0.716888120 H12 H 0.234097430 0.038009640 0.690376920 H13 H 0.154462370 0.077901790 0.730891420 H14 H 0.576556240 0.073851170 0.516393790 H15 H 0.154809380 0.649877010 0.516981860 H16 H 0.235571440 0.688629340 0.557103370 H17 H 0.181009360 0.388998150 0.530797520 H18 H 0.581142890 0.647903130 0.729348940 H19 H 0.500706230 0.687400260 0.689175950 H20 H 0.552653040 0.387277590 0.715937470 N1 N 0.552302410 0.121002720 0.528776620 N2 N 0.179097080 0.124584520 0.718420500 N3 N 0.556240570 0.601099080 0.717085770 N4 N 0.179289810 0.602844910 0.529323010 O1 O 0.116736650 0.216362110 0.750211910 O2 O 0.615420490 0.211577220 0.496824080 O3 O 0.619207410 0.509628690 0.748714430 O4 O 0.115540870 0.511963900 0.497829440 #END data_SH1_00508 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.1393 _cell_length_b 25.4926 _cell_length_c 20.8367 _cell_angle_alpha 90.0 _cell_angle_beta 112.3618 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317391000 0.877089100 0.820904070 C2 C 0.437802950 0.864094880 0.865099880 C3 C 0.466925110 0.813572760 0.845645580 C4 C 0.570896130 0.794302960 0.878691430 C5 C 0.650304300 0.824333960 0.932408700 C6 C 0.621588750 0.875216010 0.952265970 C7 C 0.510971870 0.893756760 0.915852810 C8 C 0.280870930 0.828594050 0.774141540 C9 C 0.370832840 0.791835890 0.789945650 C10 C 0.356076830 0.745710420 0.754169450 C11 C 0.251494260 0.734125950 0.701229280 C12 C 0.160570640 0.770933910 0.685038600 C13 C 0.180360480 0.818968490 0.724230960 C14 C 0.247435410 0.887155500 0.864136010 C15 C 0.198806360 0.938826350 0.849721760 C16 C 0.133023640 0.955881130 0.882835320 C17 C 0.112724510 0.922398370 0.931611840 C18 C 0.161382690 0.870341770 0.946378460 C19 C 0.230066680 0.854239100 0.910122790 C20 C 0.303480500 0.928520050 0.780245750 C21 C 0.233127880 0.964156150 0.798354700 C22 C 0.209753470 1.012509570 0.768002510 C23 C 0.255188910 1.027533120 0.718436760 C24 C 0.326061280 0.991873060 0.699952560 C25 C 0.348141400 0.941385900 0.733395290 C26 C 0.369649320 1.006815510 0.651892570 C27 C 0.348617220 1.056885240 0.618078910 C28 C 0.234301330 1.075971580 0.686136190 C29 C 0.141187590 0.838225270 0.993705610 C30 C 0.073083690 0.853565100 1.030290980 C31 C 0.046821030 0.937632240 0.966600870 C32 C 0.699113820 0.903979550 1.004364510 C33 C 0.809577060 0.886177190 1.041184460 C34 C 0.756685260 0.806742390 0.967582120 C35 C 0.059621030 0.759333080 0.633664440 C36 C 0.038369270 0.711740820 0.594118760 C37 C 0.231956790 0.688054420 0.663404740 H1 H 0.594838420 0.756466810 0.865052070 H2 H 0.488080620 0.931620370 0.929961370 H3 H 0.422320650 0.717444590 0.765042540 H4 H 0.113511550 0.846886020 0.712874970 H5 H 0.095523470 0.994517290 0.872931200 H6 H 0.267061450 0.815548570 0.920478380 H7 H 0.157146880 1.039996130 0.780707980 H8 H 0.400812120 0.914276540 0.720247380 H9 H 0.007278900 0.975710030 0.958794930 H10 H 0.176995810 0.799409420 1.005067040 H11 H 0.422494230 0.980571020 0.637769480 H12 H 0.182451900 1.104957590 0.696783550 H13 H 0.262435180 1.124631360 0.616307230 H14 H -0.019239900 0.916803500 1.037609590 H15 H 0.119164050 0.644334400 0.586445820 H16 H 0.294943040 0.658434090 0.672005770 H17 H -0.008591200 0.786458320 0.621207450 H18 H 0.907428400 0.822628570 1.043395410 H19 H 0.785166100 0.769317410 0.956180770 H20 H 0.678593070 0.941894750 1.019540910 N1 N 0.029136580 0.905321370 1.012213580 N2 N 0.278162690 1.089068740 0.639707360 N3 N 0.829690660 0.835819160 1.017907060 N4 N 0.132746290 0.678181790 0.613886910 O1 O 0.382309530 1.074242820 0.575155060 O2 O 0.049601550 0.828731770 1.072906030 O3 O 0.884491490 0.908013450 1.087731250 O4 O -0.046745770 0.697379900 0.547895340 #END data_SH1_00509 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0204 _cell_length_b 9.8739 _cell_length_c 27.738 _cell_angle_alpha 90.0 _cell_angle_beta 87.373 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.760078150 0.827322960 0.121157380 C2 C 0.833021020 0.712723290 0.125518180 C3 C 0.925676380 0.755448690 0.106249960 C4 C 1.001401130 0.668455510 0.106560060 C5 C 0.988382630 0.535470310 0.125987520 C6 C 0.895336140 0.491762440 0.145444980 C7 C 0.817879890 0.587242940 0.144277100 C8 C 0.820973720 0.940036930 0.097341990 C9 C 0.918301160 0.894643290 0.088999670 C10 C 0.984912890 0.979634470 0.067997850 C11 C 0.957771260 1.113177770 0.054401880 C12 C 0.859946290 1.159565780 0.062685910 C13 C 0.792496330 1.066124950 0.084918510 C14 C 0.674037610 0.787400510 0.092040490 C15 C 0.586465840 0.804510220 0.120919290 C16 C 0.500833330 0.774568400 0.101877480 C17 C 0.498491290 0.726432230 0.053403390 C18 C 0.586341560 0.708970380 0.024121080 C19 C 0.674683010 0.741921750 0.045870530 C20 C 0.712284290 0.869104890 0.169738340 C21 C 0.609885660 0.854535950 0.168497010 C22 C 0.553187790 0.886399860 0.208241830 C23 C 0.595686080 0.934020000 0.250870700 C24 C 0.698694410 0.948941870 0.252385660 C25 C 0.755253070 0.914037950 0.209558890 C26 C 0.739125060 0.995130710 0.293856420 C27 C 0.684014410 1.030347670 0.336821580 C28 C 0.541754340 0.967703130 0.292125490 C29 C 0.583275170 0.662296270 -0.022786820 C30 C 0.496062350 0.628975450 -0.045046720 C31 C 0.413869700 0.694619640 0.032302000 C32 C 0.883500570 0.362743600 0.164170090 C33 C 0.959718590 0.266330110 0.165640410 C34 C 1.062492640 0.443286700 0.127212270 C35 C 0.834414400 1.289102730 0.049385300 C36 C 0.900526930 1.383508460 0.027220920 C37 C 1.022217700 1.203405680 0.033028460 H1 H 1.071718000 0.698079530 0.092305640 H2 H 0.747980300 0.556418620 0.158632570 H3 H 1.058479330 0.947993540 0.061341410 H4 H 0.719216790 1.098953160 0.091374670 H5 H 0.434050010 0.786536540 0.122814210 H6 H 0.740916260 0.729518230 0.024578510 H7 H 0.476096970 0.876348900 0.208236630 H8 H 0.832193310 0.924541270 0.210023140 H9 H 0.345111570 0.704585000 0.051456740 H10 H 0.648246090 0.648952100 -0.044889140 H11 H 0.815715750 1.006599230 0.295364150 H12 H 0.464588900 0.959682990 0.294199500 H13 H 0.543589650 1.036655510 0.361780050 H14 H 0.351476590 0.626473670 -0.028543050 H15 H 1.042382180 1.393852860 0.004969540 H16 H 1.096506570 1.177387800 0.025518550 H17 H 0.761798100 1.324629640 0.055390380 H18 H 1.102885350 0.251971980 0.146451830 H19 H 1.134133020 0.467253280 0.113509070 H20 H 0.814549000 0.329202810 0.178742360 N1 N 0.413785590 0.649540960 -0.013378730 N2 N 0.583641980 1.012230600 0.331723330 N3 N 1.048197620 0.318834470 0.145700350 N4 N 0.994706540 1.328440380 0.020613000 O1 O 0.711653770 1.071873450 0.375260380 O2 O 0.484700300 0.587210630 -0.085849300 O3 O 0.957719460 0.150524830 0.181181640 O4 O 0.886247240 1.499526490 0.014039680 #END data_SH1_00510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0067 _cell_length_b 8.8983 _cell_length_c 54.9794 _cell_angle_alpha 90.0 _cell_angle_beta 122.9163 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212598330 0.817762760 0.344707950 C2 C 0.155651740 0.869697930 0.345954760 C3 C 0.168635240 0.847916050 0.374729640 C4 C 0.124005730 0.886917030 0.380642070 C5 C 0.064642790 0.949127110 0.358262780 C6 C 0.051241270 0.971381490 0.329250400 C7 C 0.099836260 0.928476790 0.324140710 C8 C 0.259480210 0.764000280 0.375841380 C9 C 0.232214430 0.783203260 0.393030750 C10 C 0.266141580 0.742253070 0.421555170 C11 C 0.328520310 0.680573260 0.434217790 C12 C 0.356270850 0.660915270 0.417050670 C13 C 0.318572080 0.705802540 0.387102060 C14 C 0.195406860 0.695532040 0.321919150 C15 C 0.211133580 0.744613060 0.301486580 C16 C 0.199658970 0.652425130 0.279272910 C17 C 0.172119140 0.507727370 0.276402570 C18 C 0.156170030 0.457565520 0.296886720 C19 C 0.169195900 0.558912680 0.319900450 C20 C 0.239843070 0.941852950 0.335113120 C21 C 0.238341290 0.895446200 0.309565030 C22 C 0.260481820 0.989625550 0.297331660 C23 C 0.285024250 1.133746950 0.309924550 C24 C 0.286687760 1.181219180 0.335637770 C25 C 0.262805310 1.077842840 0.347693620 C26 C 0.310547640 1.321045530 0.347658770 C27 C 0.334514220 1.425437180 0.335968280 C28 C 0.308029030 1.233559510 0.298446830 C29 C 0.129518930 0.317208390 0.293911450 C30 C 0.116206030 0.214819540 0.271152880 C31 C 0.159496960 0.409852800 0.254347340 C32 C -0.006406460 1.031702050 0.307732970 C33 C -0.055339290 1.075058190 0.312406080 C34 C 0.017771790 0.990558760 0.363032300 C35 C 0.416723940 0.601083720 0.429527090 C36 C 0.454951780 0.555769070 0.459288890 C37 C 0.364969260 0.637225000 0.462970200 H1 H 0.132589930 0.871689990 0.402075180 H2 H 0.090679930 0.944267960 0.302635720 H3 H 0.246742500 0.755526600 0.434933590 H4 H 0.338489200 0.691964980 0.373965230 H5 H 0.211031820 0.686633780 0.263638480 H6 H 0.157610930 0.523421970 0.335379450 H7 H 0.259878960 0.957443570 0.278141680 H8 H 0.263676510 1.111321720 0.366870320 H9 H 0.169848730 0.437953180 0.238138950 H10 H 0.117475010 0.278786950 0.309041110 H11 H 0.311999740 1.357473640 0.366795190 H12 H 0.308600900 1.207511750 0.279334900 H13 H 0.347582280 1.440844780 0.302188180 H14 H 0.124476550 0.203418330 0.235948090 H15 H 0.449876470 0.548063950 0.495391560 H16 H 0.348067710 0.647844340 0.477337400 H17 H 0.437818480 0.585981340 0.416941610 H18 H -0.071697840 1.078842960 0.345261390 H19 H 0.023701510 0.977943660 0.383971270 H20 H -0.016859070 1.048735400 0.286067110 N1 N 0.133563890 0.274378740 0.252171780 N2 N 0.330835400 1.368440940 0.310741710 N3 N -0.037637220 1.048808550 0.341574070 N4 N 0.423518590 0.579533480 0.474313540 O1 O 0.356551060 1.550937140 0.344661550 O2 O 0.092940840 0.089104920 0.266396170 O3 O -0.107676100 1.129037220 0.295196130 O4 O 0.508504340 0.501994410 0.472558730 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.393 _cell_length_b 17.6333 _cell_length_c 19.2457 _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 0.804953300 0.006470540 0.512214790 C2 C 0.839349360 -0.017348890 0.576452360 C3 C 0.872172440 -0.084883540 0.561770820 C4 C 0.906031620 -0.115947240 0.612107720 C5 C 0.908742360 -0.081330510 0.679098930 C6 C 0.875828620 -0.013349190 0.694252620 C7 C 0.840824100 0.017145060 0.639442130 C8 C 0.821639390 -0.054672410 0.459290770 C9 C 0.861331120 -0.107735230 0.490027560 C10 C 0.881796340 -0.167031040 0.451720790 C11 C 0.863752930 -0.176160970 0.381338690 C12 C 0.823813910 -0.122978450 0.350054960 C13 C 0.803512930 -0.061482610 0.392617330 C14 C 0.740388980 0.010672490 0.525517310 C15 C 0.719271260 0.085828520 0.510174420 C16 C 0.662585950 0.102047990 0.518516520 C17 C 0.624488740 0.044404430 0.542412150 C18 C 0.645436460 -0.031368490 0.557952650 C19 C 0.705518930 -0.045550370 0.548315240 C20 C 0.818443300 0.087241830 0.487612480 C21 C 0.767066950 0.132715520 0.486966380 C22 C 0.769436030 0.206869550 0.466635490 C23 C 0.822855630 0.239009520 0.446108870 C24 C 0.874740930 0.193587500 0.446625650 C25 C 0.869955170 0.115763420 0.468466140 C26 C 0.926258920 0.225273860 0.426654950 C27 C 0.931862830 0.302601670 0.404770180 C28 C 0.827736650 0.313724690 0.425082640 C29 C 0.608176590 -0.086782930 0.581060750 C30 C 0.548260460 -0.073736710 0.590970530 C31 C 0.566732740 0.057664280 0.551768010 C32 C 0.878756870 0.019721000 0.759307160 C33 C 0.913341650 -0.009802490 0.814498920 C34 C 0.942281140 -0.110345640 0.731964880 C35 C 0.806618110 -0.132335940 0.281845900 C36 C 0.826352900 -0.193171990 0.238686730 C37 C 0.883090890 -0.235113480 0.340186830 H1 H 0.931102540 -0.166646090 0.602397800 H2 H 0.815984550 0.067820890 0.649798110 H3 H 0.911644570 -0.207666790 0.473588180 H4 H 0.773704270 -0.021266880 0.370165040 H5 H 0.645652880 0.158046930 0.507356080 H6 H 0.721909800 -0.101726880 0.559650970 H7 H 0.731465620 0.242230130 0.465690260 H8 H 0.908201980 0.081027320 0.469173240 H9 H 0.547469480 0.112410190 0.541456210 H10 H 0.623329120 -0.143362660 0.592768940 H11 H 0.965128150 0.191962760 0.426852370 H12 H 0.791313700 0.351638490 0.423115960 H13 H 0.881725980 0.397257800 0.390735930 H14 H 0.489633510 0.012584240 0.581019620 H15 H 0.879778560 -0.285673810 0.244366660 H16 H 0.912885160 -0.277330890 0.359234840 H17 H 0.776907770 -0.093074790 0.258065010 H18 H 0.968693620 -0.098248280 0.832911190 H19 H 0.968183180 -0.160767430 0.725250060 H20 H 0.854434050 0.070328290 0.771125420 N1 N 0.531876730 0.002368290 0.574309190 N2 N 0.878544620 0.342474010 0.406055850 N3 N 0.944010950 -0.076608210 0.794494280 N4 N 0.865401580 -0.242316900 0.274126800 O1 O 0.974770280 0.336483740 0.386140920 O2 O 0.511566840 -0.117948660 0.610980690 O3 O 0.919257150 0.014386300 0.873557790 O4 O 0.814219080 -0.207034020 0.178260190 #END data_SH1_00512 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 59.6335 _cell_length_b 8.581 _cell_length_c 32.3183 _cell_angle_alpha 90.0 _cell_angle_beta 157.5389 _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 0.155489110 1.146835160 0.220863020 C2 C 0.197444230 1.024224550 0.310223520 C3 C 0.257586620 1.074833310 0.408254640 C4 C 0.302306370 0.982589100 0.498393540 C5 C 0.289240410 0.836314210 0.495055940 C6 C 0.228814200 0.784613540 0.396677440 C7 C 0.183306440 0.886090270 0.303944590 C8 C 0.198095290 1.272846900 0.278334100 C9 C 0.257985290 1.227077530 0.388730210 C10 C 0.303196660 1.322942090 0.454745320 C11 C 0.290890930 1.468185450 0.414022960 C12 C 0.230722680 1.515024040 0.302999700 C13 C 0.184675900 1.409863140 0.236759150 C14 C 0.115627390 1.083011330 0.118609230 C15 C 0.054672970 1.104604660 0.025589890 C16 C 0.011538870 1.055765360 -0.074300950 C17 C 0.027063660 0.983502230 -0.086092320 C18 C 0.088320410 0.961390420 0.007163460 C19 C 0.132085800 1.014871490 0.110612800 C20 C 0.110788880 1.207231640 0.176293390 C21 C 0.051710030 1.180663930 0.060912370 C22 C 0.004913420 1.225796150 0.004662870 C23 C 0.014762360 1.299133700 0.060504410 C24 C 0.074100180 1.326257350 0.176622560 C25 C 0.121889330 1.276554950 0.232132280 C26 C 0.083151070 1.397360740 0.229921250 C27 C 0.036155360 1.447603590 0.176066540 C28 C -0.030952400 1.347131740 0.007652280 C29 C 0.102878550 0.891281480 -0.005147110 C30 C 0.059947020 0.837303350 -0.107423100 C31 C -0.014765740 0.931894760 -0.185237010 C32 C 0.216642450 0.642731750 0.394308820 C33 C 0.261334250 0.540180990 0.485760730 C34 C 0.332752650 0.738313370 0.583850220 C35 C 0.219287570 1.655944160 0.264371900 C36 C 0.264524280 1.762107300 0.329067040 C37 C 0.334923760 1.569700350 0.477234490 H1 H 0.347847230 1.017927050 0.573020230 H2 H 0.137984300 0.849455470 0.229874950 H3 H 0.348562220 1.291273660 0.537970670 H4 H 0.139535500 1.442843860 0.153750250 H5 H -0.034567150 1.070616680 -0.145443530 H6 H 0.177996010 0.999346820 0.181070370 H7 H -0.039887830 1.207169510 -0.082026180 H8 H 0.166443000 1.295845920 0.318737780 H9 H -0.061398810 0.943648150 -0.258937560 H10 H 0.148337200 0.874280180 0.063736710 H11 H 0.127138250 1.418089120 0.316331770 H12 H -0.076521210 1.331549760 -0.078727340 H13 H -0.054149740 1.450580630 0.022876120 H14 H -0.029831740 0.826855940 -0.266893630 H15 H 0.354601500 1.779237140 0.483677790 H16 H 0.380952800 1.544221590 0.560787830 H17 H 0.174664010 1.691910240 0.181868510 H18 H 0.351341780 0.530293160 0.643839770 H19 H 0.378924380 0.767505590 0.660392580 H20 H 0.171821480 0.603158160 0.321501080 N1 N 0.001098180 0.864316530 -0.193961970 N2 N -0.020402300 1.415813190 0.062235650 N3 N 0.319190970 0.601336570 0.578411470 N4 N 0.322073140 1.705605780 0.436807820 O1 O 0.038828510 1.511127980 0.214408950 O2 O 0.067557450 0.774182300 -0.127906920 O3 O 0.255861270 0.413183670 0.493087080 O4 O 0.259714310 1.888669760 0.303880830 #END data_SH1_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 13.1409 _cell_length_b 36.1462 _cell_length_c 24.3255 _cell_angle_alpha 90.0 _cell_angle_beta 47.5317 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070568960 0.872981660 0.386052850 C2 C 0.158943720 0.838943030 0.340522080 C3 C 0.256378240 0.847480730 0.261862540 C4 C 0.345600450 0.820936710 0.211056800 C5 C 0.341893890 0.784821350 0.236147580 C6 C 0.244114250 0.776026990 0.315228990 C7 C 0.152347820 0.804964620 0.366480480 C8 C 0.127940870 0.901864460 0.324994990 C9 C 0.237400710 0.886010260 0.252354850 C10 C 0.303177110 0.907072060 0.189803030 C11 C 0.263141100 0.944732550 0.196693000 C12 C 0.153060970 0.960877420 0.269619920 C13 C 0.087029830 0.937521420 0.333772180 C14 C -0.084610660 0.866141110 0.435727110 C15 C -0.156127810 0.873431880 0.512785730 C16 C -0.295896180 0.869040250 0.566725450 C17 C -0.370544780 0.857240560 0.546482940 C18 C -0.299259510 0.849853350 0.469037650 C19 C -0.151961730 0.854892600 0.414345710 C20 C 0.080017460 0.884970550 0.442970200 C21 C -0.055319820 0.884960490 0.517221430 C22 C -0.070534800 0.894812120 0.576644030 C23 C 0.047836780 0.905078590 0.564899900 C24 C 0.184373470 0.905154490 0.490327000 C25 C 0.194856970 0.894557840 0.429609420 C26 C 0.298336920 0.915139610 0.479569850 C27 C 0.289944430 0.925762510 0.539292710 C28 C 0.038455210 0.915281620 0.622986810 C29 C -0.372538140 0.838440200 0.450033180 C30 C -0.519119700 0.833269930 0.503669920 C31 C -0.512034060 0.852352500 0.598749960 C32 C 0.241374540 0.740961400 0.338934360 C33 C 0.331863580 0.711810210 0.288772740 C34 C 0.429758600 0.756906240 0.187200930 C35 C 0.115097760 0.997380400 0.275670730 C36 C 0.179595810 1.021048090 0.212478200 C37 C 0.326149090 0.967309310 0.135289630 H1 H 0.419763930 0.826645980 0.151670890 H2 H 0.078738780 0.798910740 0.425668300 H3 H 0.385705260 0.895822720 0.134602040 H4 H 0.004718100 0.949087340 0.388612130 H5 H -0.352041720 0.874333520 0.624999560 H6 H -0.097059480 0.849510800 0.356313190 H7 H -0.171050850 0.895030970 0.632964960 H8 H 0.295856650 0.894456400 0.373605550 H9 H -0.573384940 0.857220900 0.657659250 H10 H -0.320476040 0.832871000 0.392554880 H11 H 0.400420130 0.915288180 0.424294800 H12 H -0.059088350 0.916004090 0.680304410 H13 H 0.143724420 0.932236810 0.653192830 H14 H -0.683244510 0.837717280 0.616777590 H15 H 0.333093630 1.018977500 0.098137290 H16 H 0.409011840 0.957581250 0.078887170 H17 H 0.033297920 1.009665340 0.329684010 H18 H 0.488734680 0.702901740 0.176117940 H19 H 0.505808200 0.761014010 0.127384960 H20 H 0.169008570 0.734127780 0.397665390 N1 N -0.579612390 0.841228610 0.578122570 N2 N 0.151551610 0.924805550 0.610317090 N3 N 0.423987330 0.723181480 0.212365070 N4 N 0.286387950 1.002642890 0.143418020 O1 O 0.382752410 0.935044480 0.536508050 O2 O -0.594199980 0.823358220 0.493492940 O3 O 0.338791350 0.680036990 0.303170260 O4 O 0.154930520 1.053444070 0.211042720 #END data_SH1_00514 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.1614 _cell_length_b 13.2249 _cell_length_c 33.8689 _cell_angle_alpha 90.0 _cell_angle_beta 49.6959 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313675100 1.081123630 0.214807370 C2 C 0.357470200 1.173343680 0.202326690 C3 C 0.341170470 1.212807840 0.249073630 C4 C 0.374415380 1.295357630 0.246750350 C5 C 0.425202410 1.342206830 0.197971100 C6 C 0.441880050 1.302904670 0.150758880 C7 C 0.405399160 1.215780960 0.155292630 C8 C 0.270629910 1.072147890 0.273668810 C9 C 0.287998450 1.150838460 0.292758360 C10 C 0.255548040 1.156818610 0.344409290 C11 C 0.204530340 1.085001390 0.379272780 C12 C 0.186781190 1.005594600 0.360339360 C13 C 0.222452200 1.002589810 0.305588130 C14 C 0.272227810 1.093560410 0.197689550 C15 C 0.287649850 1.013550420 0.162393460 C16 C 0.256185420 1.010199150 0.142317640 C17 C 0.208113890 1.086048690 0.156417410 C18 C 0.192333760 1.166801310 0.191923490 C19 C 0.226869600 1.166932840 0.211987400 C20 C 0.354390450 0.985448960 0.185533430 C21 C 0.337962730 0.947351970 0.154948280 C22 C 0.368665190 0.862208310 0.125671110 C23 C 0.416940750 0.811316160 0.125504650 C24 C 0.433727650 0.849216430 0.156191460 C25 C 0.399965980 0.939175790 0.186372990 C26 C 0.480560300 0.799359850 0.155748600 C27 C 0.514675930 0.709754560 0.125959510 C28 C 0.449547560 0.724880580 0.096594580 C29 C 0.145694170 1.239881080 0.205328640 C30 C 0.110826230 1.241006550 0.185758640 C31 C 0.174765210 1.086338220 0.137284150 C32 C 0.491145350 1.348852400 0.103716930 C33 C 0.527979050 1.435600920 0.098439660 C34 C 0.460421450 1.425910100 0.193358930 C35 C 0.137299750 0.936417270 0.394433740 C36 C 0.101257970 0.938201560 0.449036890 C37 C 0.170078460 1.087487500 0.431904430 H1 H 0.363114520 1.326463260 0.281296220 H2 H 0.417163870 1.185423100 0.120491850 H3 H 0.267657440 1.215195300 0.359725690 H4 H 0.209887380 0.943901790 0.290768140 H5 H 0.266878400 0.950907590 0.115730340 H6 H 0.215748060 1.226579040 0.238513510 H7 H 0.357212460 0.832055090 0.102361240 H8 H 0.411844040 0.968532650 0.209502000 H9 H 0.183407670 1.029088970 0.110647380 H10 H 0.133582210 1.300303780 0.231726630 H11 H 0.493417990 0.826937840 0.178448270 H12 H 0.440133220 0.691411550 0.072624130 H13 H 0.518400250 0.615299880 0.075866880 H14 H 0.105591940 1.158271960 0.137010010 H15 H 0.097331270 1.021345740 0.502302330 H16 H 0.180032390 1.143996160 0.449347530 H17 H 0.123706640 0.877022470 0.380742740 H18 H 0.533490860 1.529742390 0.143952410 H19 H 0.451282910 1.460164360 0.226488370 H20 H 0.503946150 1.320200890 0.068346860 N1 N 0.129777560 1.158643640 0.151215170 N2 N 0.494753320 0.678561850 0.097163630 N3 N 0.507944770 1.468455880 0.146969930 N4 N 0.122317200 1.018947330 0.463806500 O1 O 0.556625100 0.659697480 0.122573750 O2 O 0.068973200 1.301190700 0.194781390 O3 O 0.572204930 1.482153210 0.059242670 O4 O 0.056937030 0.881539900 0.482591790 #END data_SH1_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 36.786 _cell_length_b 8.5528 _cell_length_c 24.4822 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116385960 0.561992900 0.060501790 C2 C 0.087422510 0.688104520 0.069967870 C3 C 0.062180750 0.638500830 0.111730030 C4 C 0.034072070 0.733784440 0.126605550 C5 C 0.029825900 0.882215110 0.100679090 C6 C 0.055126040 0.932926850 0.058614910 C7 C 0.084278540 0.828236380 0.044427870 C8 C 0.104986650 0.435090770 0.101314770 C9 C 0.072937180 0.483576740 0.130927440 C10 C 0.058119830 0.387445440 0.169523360 C11 C 0.074473600 0.239244720 0.180358570 C12 C 0.106733430 0.189660370 0.150714690 C13 C 0.121281870 0.295211300 0.110465010 C14 C 0.117833780 0.503761240 0.001291820 C15 C 0.153738960 0.527137710 -0.021192400 C16 C 0.161025390 0.483229290 -0.073708920 C17 C 0.133007770 0.414296250 -0.106105450 C18 C 0.096806220 0.390397150 -0.083748850 C19 C 0.090526230 0.438680550 -0.028214980 C20 C 0.155301140 0.621058900 0.069432970 C21 C 0.176681240 0.598968470 0.020532080 C22 C 0.212314870 0.643817210 0.019567580 C23 C 0.228224530 0.712454010 0.067056760 C24 C 0.206874240 0.735049200 0.116421440 C25 C 0.169459520 0.685803920 0.115334890 C26 C 0.222546540 0.801655310 0.162187580 C27 C 0.259728540 0.851393680 0.164041030 C28 C 0.264145570 0.760010570 0.068359750 C29 C 0.069867950 0.323523390 -0.115472070 C30 C 0.075602300 0.274753690 -0.170808100 C31 C 0.138867670 0.367655050 -0.159470450 C32 C 0.050764790 1.076900100 0.033759440 C33 C 0.021926110 1.182650680 0.047330020 C34 C 0.001881210 0.983301410 0.114121690 C35 C 0.122359530 0.045898760 0.161527440 C36 C 0.108271730 -0.060701820 0.201423410 C37 C 0.060628370 0.137324530 0.218963080 H1 H 0.014743850 0.699258920 0.157856640 H2 H 0.103409680 0.864099920 0.013146800 H3 H 0.034059030 0.421121180 0.192328780 H4 H 0.145328450 0.260202910 0.087954810 H5 H 0.187766790 0.499528050 -0.091558870 H6 H 0.063692940 0.421781440 -0.010855630 H7 H 0.228957760 0.628498840 -0.016647390 H8 H 0.153121610 0.701725110 0.151779600 H9 H 0.164988510 0.381034020 -0.179395750 H10 H 0.042833310 0.305209850 -0.099223780 H11 H 0.206895810 0.818996490 0.199137740 H12 H 0.282026660 0.747623270 0.033449750 H13 H 0.304733580 0.858773670 0.114189330 H14 H 0.116540050 0.269303370 -0.228056840 H15 H 0.066245850 -0.075303950 0.256661210 H16 H 0.036692300 0.164705540 0.242926850 H17 H 0.146373160 0.007873790 0.139694970 H18 H -0.022008620 1.195546550 0.099162670 H19 H -0.018191660 0.955052320 0.144979710 H20 H 0.069443520 1.115766430 0.002406950 N1 N 0.112007050 0.303110300 -0.189001390 N2 N 0.278400820 0.824263180 0.113600370 N3 N -0.001459180 1.122245380 0.089059110 N4 N 0.076573800 -0.001376640 0.228317070 O1 O 0.276378200 0.911180450 0.201840260 O2 O 0.054043630 0.214883830 -0.202493530 O3 O 0.015419690 1.311700280 0.028280720 O4 O 0.119682510 -0.189655550 0.214350960 #END data_SH1_00516 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5433 _cell_length_b 19.1505 _cell_length_c 30.4364 _cell_angle_alpha 90.0 _cell_angle_beta 52.9432 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178757980 0.559364290 0.308250840 C2 C 0.282386220 0.504311700 0.319016320 C3 C 0.140815900 0.456496350 0.361474150 C4 C 0.201991640 0.403102510 0.377542430 C5 C 0.406106960 0.394913120 0.352175850 C6 C 0.549443110 0.442834660 0.309413900 C7 C 0.477450720 0.498209050 0.293966030 C8 C -0.037086540 0.537879820 0.349093990 C9 C -0.054806630 0.477048260 0.379889210 C10 C -0.235331610 0.449046670 0.418708390 C11 C -0.405777590 0.480205850 0.428595150 C12 C -0.389073990 0.541438270 0.397759560 C13 C -0.195580620 0.568929250 0.357329650 C14 C 0.218522010 0.634464970 0.316590060 C15 C 0.304607920 0.674493390 0.266712450 C16 C 0.351947310 0.743054380 0.265100060 C17 C 0.315855440 0.774767400 0.312887540 C18 C 0.229241070 0.734805910 0.363234850 C19 C 0.182063390 0.662765590 0.362798030 C20 C 0.251257790 0.560790970 0.248293850 C21 C 0.324660020 0.629379650 0.224891580 C22 C 0.396783800 0.642200120 0.171604960 C23 C 0.399131450 0.587530200 0.139311120 C24 C 0.325495640 0.518367590 0.162587230 C25 C 0.251047220 0.507557580 0.218914850 C26 C 0.328464890 0.465787010 0.130950660 C27 C 0.401984100 0.475551530 0.074833210 C28 C 0.470460750 0.597578200 0.085183380 C29 C 0.194883220 0.766024470 0.409286020 C30 C 0.240858530 0.837634530 0.410503350 C31 C 0.360819370 0.843941360 0.313573340 C32 C 0.746776410 0.434440280 0.285118070 C33 C 0.821180560 0.379664170 0.299946020 C34 C 0.476187100 0.341834910 0.366831580 C35 C -0.555080760 0.571206080 0.407653490 C36 C -0.748828460 0.544592080 0.447713880 C37 C -0.592041820 0.454054260 0.467375680 H1 H 0.098615170 0.366486520 0.409336500 H2 H 0.582218850 0.534443270 0.262145870 H3 H -0.252598330 0.403379130 0.442392580 H4 H -0.180286160 0.614573690 0.333939850 H5 H 0.416759560 0.774256430 0.228146480 H6 H 0.117389270 0.632148520 0.399973400 H7 H 0.452768900 0.693258860 0.153059580 H8 H 0.195506650 0.456313540 0.236966460 H9 H 0.425661160 0.877560480 0.277922260 H10 H 0.130466240 0.736748320 0.446966310 H11 H 0.274014280 0.414124580 0.147876960 H12 H 0.528134320 0.647392270 0.064545920 H13 H 0.523454490 0.553021170 0.016146930 H14 H 0.358669410 0.923123090 0.359250580 H15 H -0.885685750 0.464923640 0.504305970 H16 H -0.618099980 0.408639320 0.492205920 H17 H -0.544267500 0.616787950 0.384931280 H18 H 0.719041240 0.296345750 0.353269210 H19 H 0.379883830 0.303799340 0.398273330 H20 H 0.854668720 0.469815900 0.253251810 N1 N 0.325257200 0.872421100 0.359118020 N2 N 0.470915360 0.545197970 0.055765520 N3 N 0.669011940 0.335377600 0.342277550 N4 N -0.749814980 0.484421500 0.475813300 O1 O 0.411884820 0.433328770 0.043142820 O2 O 0.217326230 0.870547140 0.448467840 O3 O 0.990903400 0.367209590 0.281479040 O4 O -0.904894840 0.566359450 0.459909740 #END data_SH1_00517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.2229 _cell_length_b 19.5095 _cell_length_c 15.8419 _cell_angle_alpha 90.0 _cell_angle_beta 119.3247 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.059067370 0.653006570 0.702630330 C2 C 0.112929660 0.696223130 0.788788360 C3 C 0.108234480 0.679467670 0.874376330 C4 C 0.151729440 0.712166720 0.959768690 C5 C 0.201683590 0.762846390 0.963828360 C6 C 0.206712790 0.779976520 0.877981000 C7 C 0.159706830 0.744053870 0.789813660 C8 C 0.023117140 0.609790020 0.748159140 C9 C 0.053242790 0.626538600 0.849499570 C10 C 0.028794140 0.593839070 0.904154830 C11 C -0.026540630 0.543166520 0.860580620 C12 C -0.057116940 0.526042530 0.758625480 C13 C -0.029502170 0.561965300 0.704216550 C14 C 0.005230360 0.696241730 0.616479180 C15 C 0.009949590 0.679505410 0.530903860 C16 C -0.033521870 0.712227060 0.445521030 C17 C -0.083484960 0.762898590 0.441457010 C18 C -0.088538420 0.780007170 0.527292200 C19 C -0.041547070 0.744071920 0.615453600 C20 C 0.095011230 0.609777480 0.657102870 C21 C 0.064927400 0.626562130 0.555779790 C22 C 0.089386450 0.593870330 0.501131360 C23 C 0.144702460 0.543180830 0.544699530 C24 C 0.175235430 0.526018300 0.646635120 C25 C 0.147598170 0.561921500 0.701032690 C26 C 0.228795880 0.476852570 0.688118590 C27 C 0.256984200 0.440592180 0.635159500 C28 C 0.171482940 0.508517320 0.492844780 C29 C -0.137114850 0.829157520 0.522567020 C30 C -0.184304850 0.865457690 0.435504900 C31 C -0.128773430 0.797591530 0.356996570 C32 C 0.255271670 0.829143870 0.882699220 C33 C 0.302477520 0.865429800 0.969768250 C34 C 0.246978120 0.797533250 1.048291400 C35 C -0.110683820 0.476883230 0.717140440 C36 C -0.138846860 0.440601390 0.770113360 C37 C -0.053301150 0.508486150 0.912445800 H1 H 0.149252960 0.700516930 1.025076790 H2 H 0.162708340 0.756155640 0.725068080 H3 H 0.050529450 0.605481900 0.980416410 H4 H -0.051663670 0.549870080 0.628086130 H5 H -0.031026400 0.700595200 0.380221880 H6 H -0.044555820 0.756161840 0.680197280 H7 H 0.067683030 0.605541850 0.424883760 H8 H 0.169721840 0.549787540 0.777145860 H9 H -0.128649180 0.788102340 0.289678580 H10 H -0.141308330 0.842268850 0.586030470 H11 H 0.251886750 0.463697000 0.763925700 H12 H 0.151875790 0.518046960 0.416599520 H13 H 0.242850290 0.435944610 0.497173060 H14 H -0.208226370 0.870181630 0.293090040 H15 H -0.124661160 0.435907650 0.908123710 H16 H -0.033664280 0.517989080 0.988703650 H17 H -0.133805510 0.463756310 0.641319810 H18 H 0.326425060 0.870128180 1.112196280 H19 H 0.246869140 0.788028750 1.115616150 H20 H 0.259447740 0.842275120 0.819228630 N1 N -0.175261370 0.845018600 0.355265740 N2 N 0.223549180 0.461076710 0.535702120 N3 N 0.293451280 0.844974590 1.050015910 N4 N -0.105373180 0.461050310 0.869587270 O1 O 0.303861520 0.396511460 0.663882800 O2 O -0.228998710 0.909541540 0.422798610 O3 O 0.347174590 0.909513360 0.982473990 O4 O -0.185726600 0.396529110 0.741391410 #END data_SH1_00518 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 23.1671 _cell_length_b 17.4206 _cell_length_c 19.6903 _cell_angle_alpha 74.0556 _cell_angle_beta 21.4737 _cell_angle_gamma 74.5835 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370247510 0.429813980 0.904025540 C2 C 0.462558930 0.427851830 0.736442150 C3 C 0.458788050 0.349234320 0.729635200 C4 C 0.534074720 0.334265240 0.590650160 C5 C 0.616243090 0.396638780 0.452628770 C6 C 0.620540940 0.475914750 0.458589470 C7 C 0.539344950 0.488604530 0.607870840 C8 C 0.313372840 0.343926710 0.992170760 C9 C 0.367427780 0.297845490 0.886233030 C10 C 0.329828570 0.219384310 0.940737980 C11 C 0.237046410 0.183367030 1.102578340 C12 C 0.182226210 0.229375090 1.209891230 C13 C 0.225054090 0.311801360 1.146616370 C14 C 0.469775250 0.454728180 0.850049920 C15 C 0.399210730 0.524476960 0.942676930 C16 C 0.469093490 0.556815630 0.913998310 C17 C 0.611846800 0.521319520 0.792287960 C18 C 0.683542200 0.451109820 0.698592790 C19 C 0.605279080 0.419349380 0.733468660 C20 C 0.235287450 0.492763910 1.037416720 C21 C 0.255628670 0.547769460 1.057403000 C22 C 0.148107960 0.608891010 1.170472870 C23 C 0.015958240 0.618007430 1.268401360 C24 C -0.005289250 0.562875440 1.248971880 C25 C 0.111288560 0.499486600 1.128185790 C26 C -0.133683020 0.572248080 1.344422580 C27 C -0.250892240 0.634954050 1.465215340 C28 C -0.096419960 0.678771640 1.384615170 C29 C 0.821803540 0.417194730 0.581009430 C30 C 0.901393590 0.447954720 0.544575340 C31 C 0.687586750 0.551535300 0.758224960 C32 C 0.700473910 0.535895760 0.324217670 C33 C 0.781958600 0.524400130 0.174627570 C34 C 0.694467130 0.384830150 0.308888160 C35 C 0.092421610 0.193916400 1.366422300 C36 C 0.048634710 0.111983950 1.431524320 C37 C 0.195528460 0.104221860 1.164065420 H1 H 0.533014300 0.275733430 0.582418620 H2 H 0.541274740 0.547349770 0.614553080 H3 H 0.368968120 0.183474530 0.863587240 H4 H 0.185228080 0.347039520 1.224898490 H5 H 0.418478580 0.609184630 0.981886920 H6 H 0.657039140 0.367014900 0.664791720 H7 H 0.160692090 0.651006920 1.187863400 H8 H 0.097363370 0.457796090 1.112010860 H9 H 0.642515870 0.603627850 0.822081960 H10 H 0.876127990 0.364928900 0.510603650 H11 H -0.150598770 0.531545300 1.330934110 H12 H -0.089920300 0.722508730 1.407251770 H13 H -0.301283300 0.730618170 1.559829830 H14 H 0.876444660 0.539457620 0.618903350 H15 H 0.078271250 0.013876850 1.360829000 H16 H 0.231251240 0.065554030 1.092642760 H17 H 0.051026340 0.227626530 1.447277020 H18 H 0.827805580 0.435413000 0.076142020 H19 H 0.697380100 0.327710040 0.293701040 H20 H 0.704395260 0.595110000 0.327377080 N1 N 0.821761310 0.516922900 0.643057760 N2 N -0.219547490 0.685928150 1.475009920 N3 N 0.770830750 0.444595900 0.180939020 N4 N 0.108110370 0.071894410 1.316814390 O1 O -0.368291370 0.649016380 1.555902270 O2 O 1.023106710 0.423213170 0.444217850 O3 O 0.855903410 0.572531760 0.049036160 O4 O -0.029592380 0.074535520 1.566748860 #END data_SH1_00519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 21.4713 _cell_length_b 24.5375 _cell_length_c 13.2653 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.066115890 0.362170270 0.624108230 C2 C 0.094073730 0.304898000 0.614279160 C3 C 0.075631640 0.271472450 0.698832750 C4 C 0.095495570 0.218695410 0.705115320 C5 C 0.134479540 0.196875290 0.627810150 C6 C 0.153227840 0.230273750 0.542482500 C7 C 0.131043960 0.285613030 0.539396020 C8 C 0.029744710 0.357877780 0.723298030 C9 C 0.036237450 0.303912450 0.765585290 C10 C 0.007425940 0.291216850 0.854341590 C11 C -0.029026400 0.331510910 0.904840840 C12 C -0.035770430 0.385911470 0.862731140 C13 C -0.004477660 0.397227320 0.769064360 C14 C 0.115306750 0.407489250 0.624781060 C15 C 0.103856280 0.445530100 0.543736990 C16 C 0.142372430 0.489258700 0.530522850 C17 C 0.193838580 0.497080920 0.597141100 C18 C 0.205649440 0.458963820 0.678881100 C19 C 0.163707240 0.413558430 0.689568300 C20 C 0.025341120 0.378406690 0.534052730 C21 C 0.048768520 0.427720810 0.488178440 C22 C 0.019221280 0.449444850 0.406313880 C23 C -0.034782320 0.423161930 0.366535370 C24 C -0.058630430 0.373517980 0.412311900 C25 C -0.025820330 0.352289860 0.498422150 C26 C -0.110962640 0.348384140 0.373184080 C27 C -0.144226480 0.368896150 0.287550180 C28 C -0.066502840 0.443344530 0.283838590 C29 C 0.255621400 0.466919090 0.742978200 C30 C 0.297861230 0.511851210 0.733524960 C31 C 0.234290350 0.540613990 0.587282450 C32 C 0.190999960 0.208743050 0.468029380 C33 C 0.213535890 0.153775710 0.469804000 C34 C 0.155943500 0.143754380 0.630339560 C35 C -0.071185550 0.424631710 0.912244540 C36 C -0.102664280 0.414129150 1.005508520 C37 C -0.059193320 0.320898750 0.994835210 H1 H 0.082302620 0.192743770 0.767841360 H2 H 0.144549990 0.311121930 0.476325690 H3 H 0.011567630 0.250983730 0.887679550 H4 H -0.008977630 0.437577750 0.736534640 H5 H 0.134785410 0.518417960 0.470233110 H6 H 0.171791560 0.384710060 0.750094720 H7 H 0.035881510 0.486442620 0.370479440 H8 H -0.042937760 0.315304130 0.533551000 H9 H 0.228998490 0.570969420 0.528567370 H10 H 0.264821490 0.438792440 0.804056390 H11 H -0.129094470 0.311418790 0.406687370 H12 H -0.052008170 0.480088930 0.245062060 H13 H -0.140119790 0.432835870 0.187395510 H14 H 0.311726980 0.578968840 0.643267200 H15 H -0.115114820 0.351456110 1.106591890 H16 H -0.056706970 0.281511700 1.031569230 H17 H -0.076504610 0.465242010 0.881549740 H18 H 0.208075120 0.085343850 0.559039660 H19 H 0.144282660 0.116016110 0.691042120 H20 H 0.205222000 0.233251810 0.404201530 N1 N 0.282329440 0.546967770 0.651050820 N2 N -0.117179670 0.417769740 0.248003290 N3 N 0.192569890 0.124300700 0.556575600 N4 N -0.093186320 0.359583170 1.040691460 O1 O -0.190606100 0.350319270 0.246708980 O2 O 0.343219760 0.522938320 0.785227470 O3 O 0.246860220 0.130507280 0.408790970 O4 O -0.134954790 0.444884820 1.055658250 #END data_SH1_00520 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.9545 _cell_length_b 9.5855 _cell_length_c 36.6368 _cell_angle_alpha 90.0 _cell_angle_beta 42.0961 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357967270 0.714847820 0.158902260 C2 C 0.301927480 0.825138270 0.153294920 C3 C 0.290115540 0.771757470 0.120652710 C4 C 0.242030360 0.853397100 0.110493220 C5 C 0.203671200 0.991373790 0.132279150 C6 C 0.215275200 1.045804120 0.165170290 C7 C 0.266497000 0.955620760 0.174687280 C8 C 0.376893720 0.592801860 0.125976970 C9 C 0.336012530 0.629487010 0.103927980 C10 C 0.344632060 0.535341870 0.073106210 C11 C 0.394140790 0.400900550 0.062875830 C12 C 0.435472480 0.363244580 0.084933650 C13 C 0.424430140 0.466157640 0.117137190 C14 C 0.471793970 0.764686270 0.138129900 C15 C 0.461168950 0.756059650 0.181011970 C16 C 0.552976620 0.795597530 0.171210780 C17 C 0.659138520 0.845314940 0.118473660 C18 C 0.670471270 0.854275040 0.075114260 C19 C 0.571208360 0.811366540 0.087528930 C20 C 0.281230080 0.676791470 0.218216840 C21 C 0.344478490 0.702243430 0.230052650 C22 C 0.292105950 0.675292520 0.280845970 C23 C 0.174827980 0.621996910 0.322013430 C24 C 0.110627570 0.596119800 0.310398510 C25 C 0.169744580 0.626209710 0.256251090 C26 C -0.002924770 0.544506930 0.350565080 C27 C -0.063197690 0.513947100 0.404677260 C28 C 0.117554680 0.592893040 0.374102300 C29 C 0.773676570 0.902563750 0.024184250 C30 C 0.873374950 0.945736490 0.011065540 C31 C 0.754800880 0.886672320 0.106288910 C32 C 0.177856300 1.179584270 0.186069680 C33 C 0.126684240 1.270853000 0.177034980 C34 C 0.154405070 1.078511910 0.123283600 C35 C 0.483268810 0.232755140 0.074784650 C36 C 0.494983750 0.128987470 0.042836250 C37 C 0.405003330 0.301596130 0.031971370 H1 H 0.232184410 0.815763700 0.086099710 H2 H 0.275841100 0.994444810 0.199127240 H3 H 0.314571120 0.560326870 0.056079360 H4 H 0.454790720 0.439923340 0.133918220 H5 H 0.547222330 0.790128800 0.202724190 H6 H 0.578055620 0.817339070 0.055697530 H7 H 0.337713780 0.693511210 0.290773420 H8 H 0.123234110 0.607541450 0.246845480 H9 H 0.754066730 0.883464240 0.136107080 H10 H 0.783022540 0.909632300 -0.008370920 H11 H -0.051484500 0.524882350 0.342346120 H12 H 0.158712170 0.609031960 0.386314260 H13 H -0.034089460 0.521831080 0.450079580 H14 H 0.923221340 0.963101400 0.047753600 H15 H 0.459550890 0.103845080 0.000316920 H16 H 0.376532040 0.320729410 0.013966230 H17 H 0.514294830 0.203680040 0.091009950 H18 H 0.083101460 1.270958730 0.137484970 H19 H 0.142412580 1.046556210 0.099274030 H20 H 0.186088520 1.221102550 0.210601410 N1 N 0.853589620 0.933016020 0.056317330 N2 N 0.007188850 0.542838790 0.412031810 N3 N 0.119091600 1.207851420 0.144279630 N4 N 0.451918790 0.175935350 0.023006820 O1 O -0.162630950 0.468436010 0.443174470 O2 O 0.968289270 0.989827870 -0.032115560 O3 O 0.090736770 1.390049600 0.193298320 O4 O 0.535458600 0.011237760 0.031252710 #END data_SH1_00521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.181 _cell_length_b 8.5944 _cell_length_c 36.347 _cell_angle_alpha 90.0 _cell_angle_beta 64.1992 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372573870 0.796616990 0.088666590 C2 C 0.343313480 0.670124560 0.121002850 C3 C 0.285320660 0.719718550 0.150075510 C4 C 0.251408220 0.624119920 0.181608880 C5 C 0.273601420 0.475370490 0.185623080 C6 C 0.331927520 0.424666550 0.156477650 C7 C 0.365896100 0.529695880 0.123806200 C8 C 0.325099350 0.923725760 0.102379980 C9 C 0.274165820 0.875002530 0.138670660 C10 C 0.226470840 0.971263560 0.156111370 C11 C 0.227304710 1.119834960 0.138283560 C12 C 0.278414360 1.169659670 0.101759050 C13 C 0.327526390 1.063958510 0.084572340 C14 C 0.431752340 0.852656750 0.086393000 C15 C 0.478150360 0.830287390 0.045669620 C16 C 0.534700740 0.872564080 0.036885980 C17 C 0.547583840 0.938798870 0.068122450 C18 C 0.501110720 0.961670480 0.109178640 C19 C 0.442275550 0.915186830 0.116860230 C20 C 0.390130160 0.739917330 0.044890110 C21 C 0.452664140 0.761247810 0.020256260 C22 C 0.477726280 0.718216000 -0.019927870 C23 C 0.441814690 0.652225210 -0.037350150 C24 C 0.378845010 0.630409270 -0.012744840 C25 C 0.354593660 0.677666320 0.029425130 C26 C 0.344466370 0.566370970 -0.029918270 C27 C 0.367806390 0.518638170 -0.071817590 C28 C 0.464842460 0.606587540 -0.077833830 C29 C 0.514062430 1.025927880 0.139205560 C30 C 0.572333860 1.072877100 0.132141230 C31 C 0.604002930 0.983701420 0.060938010 C32 C 0.353002620 0.280382760 0.160647940 C33 C 0.319849400 0.174292420 0.192955400 C34 C 0.241192120 0.373957810 0.216936790 C35 C 0.278765360 1.313780050 0.084736640 C36 C 0.230315690 1.420534890 0.101403710 C37 C 0.180275430 1.221900780 0.154647670 H1 H 0.207706820 0.658631000 0.203851180 H2 H 0.409489860 0.493843420 0.101781330 H3 H 0.187676480 0.937415260 0.183371470 H4 H 0.366024690 1.099142020 0.057335880 H5 H 0.570342300 0.856973160 0.006544080 H6 H 0.407053990 0.931354600 0.147300370 H7 H 0.524585250 0.733013650 -0.039083520 H8 H 0.307715290 0.662290370 0.048239520 H9 H 0.641264480 0.970918480 0.031273310 H10 H 0.479796770 1.043456930 0.169860750 H11 H 0.297556160 0.549630260 -0.011873190 H12 H 0.511256650 0.618568580 -0.098371360 H13 H 0.447262360 0.511691170 -0.123096880 H14 H 0.656308330 1.078265100 0.085367590 H15 H 0.147619900 1.434983220 0.149427700 H16 H 0.140444560 1.194360150 0.181800530 H17 H 0.316583680 1.351986180 0.057554680 H18 H 0.239131510 0.161178970 0.243003330 H19 H 0.197355460 0.402176580 0.239993520 H20 H 0.396351970 0.241519410 0.139122360 N1 N 0.614852350 1.045717840 0.090901140 N2 N 0.430021380 0.544808900 -0.093415340 N3 N 0.263175820 0.234718010 0.219970650 N4 N 0.182262200 1.360951910 0.137232690 O1 O 0.341919950 0.461165050 -0.090179200 O2 O 0.588888840 1.130412170 0.156103460 O3 O 0.333807590 0.044953320 0.199656370 O4 O 0.225693580 1.549798860 0.089107200 #END data_SH1_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 34.2051 _cell_length_b 21.6932 _cell_length_c 14.5168 _cell_angle_alpha 90.0 _cell_angle_beta 43.2772 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294097890 1.289915780 0.171663090 C2 C 0.276035320 1.230832420 0.152493620 C3 C 0.300962980 1.228865030 0.018759000 C4 C 0.290338910 1.179942940 -0.019718320 C5 C 0.254547430 1.130941430 0.072837260 C6 C 0.229311890 1.132604000 0.207602730 C7 C 0.241834130 1.185162470 0.243185720 C8 C 0.331997180 1.321472860 0.034603370 C9 C 0.335233380 1.284365080 -0.053432330 C10 C 0.366953730 1.304015580 -0.181106150 C11 C 0.396786810 1.361279530 -0.226779500 C12 C 0.393727590 1.398873290 -0.138736650 C13 C 0.359728360 1.376115770 -0.005169760 C14 C 0.243516730 1.329724970 0.289215070 C15 C 0.245186730 1.339132360 0.384843220 C16 C 0.203866890 1.373465340 0.497767560 C17 C 0.159179520 1.399900980 0.520535230 C18 C 0.157224350 1.390632150 0.424725340 C19 C 0.201758640 1.354089460 0.307373160 C20 C 0.324840150 1.277616570 0.210351750 C21 C 0.294982720 1.307222710 0.336555160 C22 C 0.315187860 1.302127710 0.389821430 C23 C 0.365838640 1.267453840 0.320150360 C24 C 0.396116840 1.237530840 0.193084320 C25 C 0.373079590 1.244309250 0.141242900 C26 C 0.445129270 1.204051810 0.126437260 C27 C 0.468694450 1.196787070 0.176451310 C28 C 0.388181110 1.260765270 0.369419070 C29 C 0.113760010 1.416442900 0.447733230 C30 C 0.069074490 1.452934350 0.563916700 C31 C 0.116282380 1.435051660 0.633047160 C32 C 0.194705080 1.084909710 0.296462840 C33 C 0.181756070 1.032239250 0.262876960 C34 C 0.242354620 1.080333630 0.039272280 C35 C 0.422789080 1.454256320 -0.183974180 C36 C 0.456829680 1.477657360 -0.316529680 C37 C 0.429509600 1.383396400 -0.354950230 H1 H 0.308544350 1.177363350 -0.119583730 H2 H 0.223389390 1.187189130 0.343258500 H3 H 0.370079430 1.277002760 -0.249200540 H4 H 0.356947140 1.403533290 0.061897420 H5 H 0.204150900 1.381215100 0.571145050 H6 H 0.200993230 1.346680420 0.234824060 H7 H 0.293553910 1.323922650 0.484452150 H8 H 0.395094540 1.222318160 0.046597940 H9 H 0.114397970 1.444310770 0.709572770 H10 H 0.111912170 1.409828120 0.377053000 H11 H 0.467987730 1.181599400 0.031803770 H12 H 0.368411160 1.281472690 0.463294360 H13 H 0.451959370 1.223206450 0.338591020 H14 H 0.043517140 1.485046550 0.734591450 H15 H 0.480989560 1.453277260 -0.489287970 H16 H 0.434170890 1.358426510 -0.427161280 H17 H 0.420795830 1.482586830 -0.119254030 H18 H 0.199835540 0.998007680 0.102927450 H19 H 0.259323050 1.075292680 -0.058862240 H20 H 0.175712740 1.085693460 0.396999090 N1 N 0.074768100 1.459365740 0.651892990 N2 N 0.435900030 1.227869340 0.301753980 N3 N 0.208536950 1.034902100 0.128370960 N4 N 0.457126360 1.437427740 -0.395245630 O1 O 0.511362550 1.168534750 0.126752280 O2 O 0.028817030 1.477834370 0.594621080 O3 O 0.152004710 0.987700190 0.332499210 O4 O 0.484159150 1.525544850 -0.367141300 #END data_SH1_00523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.476 _cell_length_b 31.7203 _cell_length_c 14.6793 _cell_angle_alpha 90.0 _cell_angle_beta 144.866 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280860800 1.116985690 0.837095430 C2 C 0.343912390 1.078757680 0.915325450 C3 C 0.291286340 1.041619570 0.818614200 C4 C 0.334200420 1.003871990 0.866529460 C5 C 0.431087830 1.001385410 1.012354610 C6 C 0.484503350 1.038632290 1.110308720 C7 C 0.436032620 1.077638680 1.054529210 C8 C 0.186619440 1.097710460 0.685400710 C9 C 0.194971290 1.053225430 0.677818490 C10 C 0.118883380 1.029818430 0.551770780 C11 C 0.031354110 1.049557150 0.428000050 C12 C 0.022421810 1.094315700 0.434827350 C13 C 0.104663890 1.117567960 0.570148440 C14 C 0.288749400 1.138027680 0.942027540 C15 C 0.313925470 1.181823070 0.967798600 C16 C 0.324697300 1.206564280 1.058488550 C17 C 0.310937140 1.188901350 1.127369050 C18 C 0.285583860 1.144848440 1.101936970 C19 C 0.275097150 1.120128230 1.005479200 C20 C 0.304185300 1.153445510 0.805650950 C21 C 0.323380720 1.191263650 0.884295340 C22 C 0.345839010 1.227670040 0.871817090 C23 C 0.350204650 1.228082530 0.780843300 C24 C 0.330970920 1.190141380 0.701358220 C25 C 0.307624610 1.152610270 0.718187780 C26 C 0.335403360 1.190882300 0.613562020 C27 C 0.358520850 1.227923650 0.595466270 C28 C 0.372595560 1.264028920 0.764229980 C29 C 0.272414610 1.128056450 1.169180990 C30 C 0.282543690 1.152158100 1.265511610 C31 C 0.320894680 1.212479750 1.220119170 C32 C 0.578302750 1.035877440 1.251338580 C33 C 0.627729510 0.997344610 1.308788400 C34 C 0.478046620 0.964013420 1.066587200 C35 C -0.062670800 1.113122480 0.314320030 C36 C -0.145269380 1.090501780 0.178748380 C37 C -0.047899110 1.027396110 0.297719480 H1 H 0.296235550 0.975517530 0.796051150 H2 H 0.474745910 1.105742630 1.126020910 H3 H 0.123314880 0.996356000 0.543258310 H4 H 0.099324420 1.150978910 0.577263350 H5 H 0.343582960 1.239546860 1.079654870 H6 H 0.256220140 1.087214180 0.985232280 H7 H 0.360562520 1.256496880 0.929737410 H8 H 0.293053190 1.124017170 0.659724340 H9 H 0.339627650 1.245520590 1.245222550 H10 H 0.253527420 1.095306860 1.150979050 H11 H 0.321215680 1.162817150 0.553936730 H12 H 0.387949250 1.293677760 0.819339340 H13 H 0.392670530 1.289980060 0.666420640 H14 H 0.314965750 1.212544440 1.351217570 H15 H -0.187031850 1.030301290 0.088031360 H16 H -0.047611960 0.993963180 0.282946240 H17 H -0.070071740 1.146413320 0.318250190 H18 H 0.603060790 0.935083840 1.243055970 H19 H 0.443748360 0.934748520 1.001254200 H20 H 0.618699030 1.063409690 1.325125280 N1 N 0.307517860 1.195041440 1.283428020 N2 N 0.376202590 1.263508380 0.677936070 N3 N 0.569227120 0.962590880 1.204246870 N4 N -0.129336950 1.046778690 0.183015900 O1 O 0.364510510 1.232287990 0.521482440 O2 O 0.272768480 1.140799970 1.330570530 O3 O 0.709830000 0.991174860 1.430513010 O4 O -0.223571930 1.103662240 0.065979260 #END data_SH1_00524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.304 _cell_length_b 13.2641 _cell_length_c 38.0732 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.429741520 0.337789790 0.874532540 C2 C 0.307312680 0.346940610 0.867664140 C3 C 0.250195630 0.262844520 0.883189430 C4 C 0.139809230 0.256081780 0.880175620 C5 C 0.081480290 0.332432990 0.861636820 C6 C 0.138418580 0.417295660 0.845943610 C7 C 0.254723030 0.420918900 0.849865430 C8 C 0.436430290 0.239493480 0.895635230 C9 C 0.329257500 0.197054490 0.900319080 C10 C 0.316557190 0.109007290 0.918470850 C11 C 0.409613830 0.059397210 0.932734520 C12 C 0.517733050 0.101664770 0.928124700 C13 C 0.526738420 0.194561720 0.908791660 C14 C 0.497865870 0.335907900 0.840804660 C15 C 0.575992530 0.417225760 0.841011310 C16 C 0.645279440 0.429491910 0.813305490 C17 C 0.639972850 0.361614920 0.784246510 C18 C 0.561555630 0.279592330 0.783857050 C19 C 0.490385820 0.269937100 0.813679090 C20 C 0.477337930 0.428839030 0.894025910 C21 C 0.563420040 0.474133110 0.873599950 C22 C 0.617172290 0.556716210 0.886158880 C23 C 0.587779310 0.597818380 0.919494390 C24 C 0.501226310 0.552632360 0.940199740 C25 C 0.447137720 0.465723780 0.925798640 C26 C 0.473392160 0.593042830 0.972450620 C27 C 0.526275760 0.679486250 0.987209640 C28 C 0.639412930 0.681287030 0.933470770 C29 C 0.557099780 0.214272970 0.755585110 C30 C 0.627235950 0.222687040 0.725676530 C31 C 0.708113080 0.370478320 0.755525010 C32 C 0.081149920 0.490824540 0.828041270 C33 C -0.034579530 0.488504460 0.823864210 C34 C -0.030231760 0.329384170 0.857777060 C35 C 0.607314440 0.053015300 0.942048380 C36 C 0.599960520 -0.039474400 0.961360380 C37 C 0.401506770 -0.029855080 0.951326300 H1 H 0.094999310 0.193683270 0.891596950 H2 H 0.298546500 0.483654040 0.838336430 H3 H 0.236944180 0.075573340 0.922355560 H4 H 0.606726390 0.227196200 0.905090210 H5 H 0.704692910 0.489962450 0.812820380 H6 H 0.431376140 0.209217680 0.813846320 H7 H 0.682118910 0.592137750 0.871329710 H8 H 0.382396030 0.431019020 0.940873240 H9 H 0.768928860 0.429317920 0.753610770 H10 H 0.499043140 0.152974420 0.755035630 H11 H 0.409092610 0.559988410 0.988070400 H12 H 0.704729350 0.719703630 0.919852330 H13 H 0.648319020 0.779530530 0.974929480 H14 H 0.751551150 0.312595460 0.707619980 H15 H 0.483739550 -0.140243240 0.978034720 H16 H 0.324214840 -0.066644560 0.956010780 H17 H 0.688143340 0.083834920 0.938767070 H18 H -0.164834280 0.399412550 0.837499640 H19 H -0.079133090 0.268971820 0.868613240 H20 H 0.122741500 0.554299780 0.816264340 N1 N 0.701327060 0.305535160 0.728550140 N2 N 0.610068530 0.718364590 0.964895910 N3 N -0.083006100 0.402251740 0.840197840 N4 N 0.490432280 -0.074882300 0.964456310 O1 O 0.508760530 0.721463630 1.015210270 O2 O 0.630669570 0.169874510 0.699406220 O3 O -0.093378690 0.548702690 0.808729660 O4 O 0.672831240 -0.088835770 0.974757980 #END data_SH1_00525 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 39.1547 _cell_length_b 39.1547 _cell_length_c 14.6804 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.035618620 0.000025830 0.749964880 C2 C 0.057152110 -0.011438250 0.831704210 C3 C 0.048802100 0.008711260 0.911091040 C4 C 0.065094810 0.002707500 0.991796160 C5 C 0.090347980 -0.023526350 0.997123620 C6 C 0.098884690 -0.043910220 0.917506180 C7 C 0.080985710 -0.036574740 0.834113080 C8 C 0.014083720 0.028871580 0.791153630 C9 C 0.022428300 0.033392790 0.886262380 C10 C 0.006133830 0.057883420 0.936289950 C11 C -0.019115350 0.078904810 0.894075960 C12 C -0.027646990 0.074501350 0.798381960 C13 C -0.009746420 0.048345770 0.748681850 C14 C 0.057161190 0.011479570 0.668234120 C15 C 0.048823340 -0.008681120 0.588859260 C16 C 0.065127620 -0.002686640 0.508164800 C17 C 0.090374420 0.023553450 0.502834660 C18 C 0.098897730 0.043948730 0.582440600 C19 C 0.080992280 0.036618310 0.665826530 C20 C 0.014080490 -0.028818140 0.708775780 C21 C 0.022444430 -0.033357690 0.613684990 C22 C 0.006156540 -0.057854030 0.563663040 C23 C -0.019099650 -0.078868790 0.605869190 C24 C -0.027651860 -0.074446640 0.701543130 C25 C -0.009763910 -0.048279580 0.751233140 C26 C -0.052148810 -0.094938860 0.741757490 C27 C -0.070214740 -0.121108650 0.693421320 C28 C -0.036369950 -0.104048480 0.558515470 C29 C 0.123386620 0.069301370 0.576539190 C30 C 0.141473890 0.076965550 0.494168590 C31 C 0.107660850 0.030722340 0.422940820 C32 C 0.123384260 -0.069252560 0.923402150 C33 C 0.141464270 -0.076922270 1.005780840 C34 C 0.107631200 -0.030696440 1.077021170 C35 C -0.052142160 0.094994520 0.758164360 C36 C -0.070221630 0.121151820 0.806512980 C37 C -0.036396810 0.104074280 0.941438880 H1 H 0.059289120 0.017483210 1.052406890 H2 H 0.087016610 -0.051519230 0.774041440 H3 H 0.011934530 0.061792480 1.007832920 H4 H -0.015772530 0.044694630 0.677247500 H5 H 0.059332820 -0.017471340 0.447562600 H6 H 0.087015310 0.051566900 0.725896580 H7 H 0.011972620 -0.061776950 0.492134430 H8 H -0.015810390 -0.044612040 0.822649900 H9 H 0.102933660 0.016807380 0.360388870 H10 H 0.129918570 0.084628620 0.635382730 H11 H -0.058704300 -0.091858430 0.812919890 H12 H -0.031621040 -0.109106950 0.487054230 H13 H -0.072528870 -0.141833650 0.564756740 H14 H 0.143829080 0.060633750 0.361084530 H15 H -0.072561970 0.141853450 0.935201240 H16 H -0.031662420 0.109119660 1.012913060 H17 H -0.058682370 0.091927410 0.686987990 H18 H 0.143803900 -0.060601640 1.138878110 H19 H 0.102894470 -0.016788780 1.139579580 H20 H 0.129928130 -0.084571270 0.864551850 N1 N 0.131291110 0.055559130 0.419886880 N2 N -0.060007390 -0.123448350 0.599960030 N3 N 0.131270760 -0.055524360 1.080070330 N4 N -0.060033190 0.123474890 0.899991500 O1 O -0.092177980 -0.140603970 0.721570360 O2 O 0.163438510 0.098572370 0.480971380 O3 O 0.163430560 -0.098528960 1.018979050 O4 O -0.092182140 0.140646730 0.778363710 #END data_SH1_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 24.5049 _cell_length_b 8.2357 _cell_length_c 23.2776 _cell_angle_alpha 90.0 _cell_angle_beta 81.4797 _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 0.198944530 0.151889110 0.957867700 C2 C 0.182994100 0.021647120 1.004424500 C3 C 0.135973510 0.074442700 1.045034360 C4 C 0.114871720 -0.023695370 1.090223140 C5 C 0.139527640 -0.178264400 1.097019610 C6 C 0.186859960 -0.232217650 1.056315590 C7 C 0.207518910 -0.124316680 1.009450090 C8 C 0.156014110 0.284682000 0.976230520 C9 C 0.119450370 0.235502900 1.027768170 C10 C 0.077932660 0.336361160 1.051621770 C11 C 0.070948320 0.490172260 1.025351300 C12 C 0.107590800 0.540487490 0.973475550 C13 C 0.150681780 0.429819880 0.950052310 C14 C 0.258621170 0.211174430 0.954962570 C15 C 0.288695720 0.185795360 0.897436030 C16 C 0.342884620 0.230229770 0.885280360 C17 C 0.369495820 0.301697360 0.929668080 C18 C 0.339487120 0.327622110 0.987666300 C19 C 0.282483550 0.278684960 0.998246130 C20 C 0.198148450 0.090007330 0.895852880 C21 C 0.251666800 0.111595010 0.861241590 C22 C 0.260105490 0.064344180 0.804364460 C23 C 0.215821440 -0.006296610 0.779451200 C24 C 0.161844260 -0.028399950 0.814019590 C25 C 0.155088910 0.023409270 0.873718490 C26 C 0.119238170 -0.096961290 0.789467850 C27 C 0.125175690 -0.149263240 0.730148110 C28 C 0.222046530 -0.056320320 0.722138250 C29 C 0.365649500 0.396944450 1.030338260 C30 C 0.422340250 0.446400580 1.020631230 C31 C 0.424236520 0.348979350 0.919780430 C32 C 0.210431320 -0.382134720 1.063298070 C33 C 0.190453110 -0.491154440 1.109658550 C34 C 0.119879460 -0.282459460 1.141943220 C35 C 0.100462870 0.689701740 0.948374570 C36 C 0.057826380 0.801443940 0.971057130 C37 C 0.029643470 0.597024290 1.047642640 H1 H 0.079585650 0.013127030 1.121318310 H2 H 0.242789690 -0.162525520 0.978671660 H3 H 0.049915520 0.302281090 1.090313740 H4 H 0.178403950 0.465289890 0.911383500 H5 H 0.366390710 0.212460650 0.842424760 H6 H 0.259450090 0.297069590 1.041243480 H7 H 0.299909740 0.079235220 0.777440620 H8 H 0.115118290 0.007891080 0.900157910 H9 H 0.449693600 0.334213180 0.877894330 H10 H 0.343688020 0.416779900 1.073645730 H11 H 0.078904730 -0.113956890 0.814815740 H12 H 0.260801800 -0.044470410 0.693251490 H13 H 0.184600930 -0.158734490 0.657824480 H14 H 0.488330320 0.450183400 0.954724140 H15 H -0.006333730 0.818465550 1.038654720 H16 H 0.000510060 0.569501440 1.086135330 H17 H 0.127507720 0.728318240 0.909759440 H18 H 0.129223540 -0.502719900 1.180320240 H19 H 0.084812230 -0.252148830 1.174234720 H20 H 0.245669680 -0.423454870 1.033246610 N1 N 0.448216850 0.415924610 0.962350500 N2 N 0.179670280 -0.122421760 0.699842720 N3 N 0.143887900 -0.427176720 1.147284900 N4 N 0.024029910 0.740948990 1.022026910 O1 O 0.090763350 -0.210917000 0.703956630 O2 O 0.449592590 0.508351000 1.054718380 O3 O 0.207797770 -0.625420530 1.120094670 O4 O 0.047648650 0.935400030 0.952732700 #END data_SH1_00527 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 26.1267 _cell_length_b 37.9985 _cell_length_c 13.1015 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250013550 0.532322510 0.573348410 C2 C 0.298826300 0.510131590 0.582640210 C3 C 0.334056660 0.518732650 0.501378670 C4 C 0.380182790 0.501941860 0.495212840 C5 C 0.393285210 0.475920850 0.569374010 C6 C 0.358020950 0.467127420 0.651379060 C7 C 0.309918000 0.485573390 0.654483950 C8 C 0.261133240 0.554510580 0.478108490 C9 C 0.310977520 0.545909040 0.437374280 C10 C 0.328588260 0.562697090 0.352130450 C11 C 0.297500900 0.588715280 0.303750170 C12 C 0.247293230 0.597509590 0.344314920 C13 C 0.230508270 0.579066620 0.434268560 C14 C 0.201204980 0.510126730 0.564089740 C15 C 0.165987210 0.518721270 0.645377850 C16 C 0.119867100 0.501923270 0.651571780 C17 C 0.106755550 0.475907780 0.577400170 C18 C 0.142007350 0.467122130 0.495367850 C19 C 0.190108150 0.485569970 0.492245590 C20 C 0.238897460 0.554517990 0.668577480 C21 C 0.189068320 0.545902660 0.709361670 C22 C 0.171466230 0.562688320 0.794615920 C23 C 0.202552000 0.588712180 0.842972540 C24 C 0.252743280 0.597521520 0.802357410 C25 C 0.269514580 0.579087070 0.712378420 C26 C 0.282544760 0.622763100 0.849785940 C27 C 0.266509140 0.641380900 0.939378670 C28 C 0.186663850 0.606510110 0.929422000 C29 C 0.128931440 0.441887660 0.423923570 C30 C 0.081251560 0.423252430 0.425787050 C31 C 0.060612480 0.458097690 0.579971910 C32 C 0.371084810 0.441882890 0.722801780 C33 C 0.418767470 0.423250400 0.720956800 C34 C 0.439427180 0.458109450 0.566809310 C35 C 0.217494710 0.622750790 0.296877970 C36 C 0.233545710 0.641378160 0.207312820 C37 C 0.313401610 0.606520420 0.217322900 H1 H 0.407317390 0.507921910 0.434925940 H2 H 0.283141580 0.479361270 0.715101040 H3 H 0.365884480 0.556717560 0.320022880 H4 H 0.193170570 0.585278390 0.465600170 H5 H 0.092741820 0.507896660 0.711880550 H6 H 0.216880870 0.479361420 0.431618790 H7 H 0.134181990 0.556697610 0.826760940 H8 H 0.306837590 0.585315210 0.681002960 H9 H 0.032090510 0.462971040 0.638338440 H10 H 0.154891160 0.435154720 0.362561080 H11 H 0.319958420 0.629515750 0.820178810 H12 H 0.149858400 0.601619070 0.964824330 H13 H 0.204766100 0.643770000 1.036645010 H14 H 0.015399520 0.420830140 0.511662240 H15 H 0.295311180 0.643785130 0.110106380 H16 H 0.350218190 0.601639610 0.181955850 H17 H 0.180069660 0.629492280 0.326448970 H18 H 0.484630550 0.420835000 0.635110640 H19 H 0.467956470 0.462987990 0.508460730 H20 H 0.345116750 0.435142140 0.784143340 N1 N 0.049282530 0.433747900 0.509187270 N2 N 0.216707430 0.630865960 0.973340100 N3 N 0.450746150 0.433751180 0.637576120 N4 N 0.283361110 0.630876750 0.173397090 O1 O 0.289375620 0.664012030 0.987442960 O2 O 0.065675730 0.400619340 0.367276440 O3 O 0.434339250 0.400615910 0.779472660 O4 O 0.210683800 0.664007200 0.159243820 #END data_SH1_00528 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6224 _cell_length_b 33.8231 _cell_length_c 17.5499 _cell_angle_alpha 90.0 _cell_angle_beta 133.3946 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313555450 0.132145360 0.974235610 C2 C 0.557499440 0.135708240 1.058905110 C3 C 0.641528300 0.115295080 1.153071540 C4 C 0.856419540 0.114760450 1.238701370 C5 C 0.996907270 0.134451050 1.234506580 C6 C 0.913487490 0.155055620 1.139997350 C7 C 0.685892950 0.154739390 1.051942050 C8 C 0.267271200 0.107520600 1.030109800 C9 C 0.463813700 0.098032590 1.135437170 C10 C 0.459127350 0.076168190 1.199276050 C11 C 0.259332740 0.062801740 1.161306630 C12 C 0.060870770 0.072237510 1.055387160 C13 C 0.074463270 0.095357130 0.991275550 C14 C 0.199406740 0.172257260 0.935359660 C15 C 0.065155100 0.175744780 0.823446190 C16 C -0.051505000 0.209328370 0.772471700 C17 C -0.039890120 0.240845570 0.830365470 C18 C 0.094873940 0.237543960 0.943018160 C19 C 0.214591010 0.201557480 0.993005420 C20 C 0.230086860 0.113095210 0.872567150 C21 C 0.083947350 0.139518410 0.784996510 C22 C -0.009491350 0.128342710 0.686512680 C23 C 0.038137710 0.090500340 0.670785110 C24 C 0.185061340 0.063749270 0.758547240 C25 C 0.279231340 0.076922720 0.860716390 C26 C 0.230110380 0.027167100 0.742456240 C27 C 0.137983030 0.013545240 0.641378570 C28 C -0.051774870 0.077674720 0.572847880 C29 C 0.104956680 0.268240970 0.998342920 C30 C -0.012973750 0.304273130 0.949971540 C31 C -0.154500500 0.275484620 0.782810890 C32 C 1.050940660 0.174035060 1.136767480 C33 C 1.277844320 0.174673290 1.223592950 C34 C 1.215661110 0.134864090 1.318818450 C35 C -0.131765000 0.059143310 1.019386630 C36 C -0.148468600 0.036109570 1.082028160 C37 C 0.245203940 0.040588730 1.222502130 H1 H 0.923548270 0.099639940 1.310364710 H2 H 0.620816460 0.169950470 0.980797340 H3 H 0.604484830 0.068642360 1.278698450 H4 H -0.071900610 0.102680760 0.912071420 H5 H -0.153543000 0.212682840 0.688470140 H6 H 0.315965960 0.198569920 1.076970300 H7 H -0.119799710 0.147642350 0.619436070 H8 H 0.389161620 0.057364200 0.927090480 H9 H -0.258828250 0.280468010 0.699291400 H10 H 0.204749860 0.266081950 1.082206320 H11 H 0.339239060 0.007033850 0.807239940 H12 H -0.162819790 0.095668450 0.503137970 H13 H -0.070635360 0.032772570 0.488329900 H14 H -0.225018320 0.329922520 0.803739710 H15 H 0.046222540 0.012153670 1.230118390 H16 H 0.384867020 0.032205940 1.302289190 H17 H -0.280395810 0.066002980 0.940684320 H18 H 1.504079290 0.153779690 1.374813610 H19 H 1.291508130 0.120281830 1.392271690 H20 H 0.990505140 0.189455660 1.066812000 N1 N -0.140524770 0.304652900 0.839214400 N2 N -0.004059310 0.041923560 0.560341000 N3 N 1.344048410 0.153629210 1.312681140 N4 N 0.055078930 0.028405750 1.184744550 O1 O 0.165669900 -0.017899670 0.617906360 O2 O -0.016608990 0.333157350 0.990536180 O3 O 1.413813900 0.190334090 1.229737980 O4 O -0.308466240 0.023016530 1.058798660 #END data_SH1_00529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.273 _cell_length_b 11.341 _cell_length_c 25.629 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.915816500 0.569089150 0.610336410 C2 C 0.978384000 0.550404900 0.611515900 C3 C 1.003386220 0.599112670 0.565116980 C4 C 1.059088080 0.592012030 0.558203910 C5 C 1.092309210 0.536301490 0.597016060 C6 C 1.067433970 0.487082810 0.643816750 C7 C 1.008579620 0.496853860 0.649239470 C8 C 0.907763740 0.633659490 0.558312040 C9 C 0.960143680 0.650099220 0.532540070 C10 C 0.962416670 0.705998670 0.485377810 C11 C 0.912838390 0.747926870 0.461818360 C12 C 0.859970040 0.731695590 0.487527750 C13 C 0.859802320 0.672244770 0.537155920 C14 C 0.882999310 0.453840550 0.614104610 C15 C 0.846487110 0.457038070 0.658604960 C16 C 0.813301100 0.362790680 0.669263290 C17 C 0.814941920 0.261465470 0.636228350 C18 C 0.851584250 0.257621670 0.591368450 C19 C 0.885712130 0.359177100 0.581838220 C20 C 0.894129520 0.638452830 0.657423740 C21 C 0.853303900 0.570080830 0.685131980 C22 C 0.828540980 0.615503280 0.728568350 C23 C 0.843241770 0.730612660 0.746334040 C24 C 0.884295400 0.799942040 0.718645350 C25 C 0.909161490 0.748094770 0.673103170 C26 C 0.898237070 0.911326550 0.736185860 C27 C 0.873945060 0.964382400 0.781421950 C28 C 0.819511400 0.780904330 0.790052500 C29 C 0.852849680 0.159062480 0.559622480 C30 C 0.819203020 0.057173870 0.568484890 C31 C 0.782261270 0.163643930 0.645168970 C32 C 1.099983470 0.433301790 0.681161600 C33 C 1.158607840 0.422736440 0.676448730 C34 C 1.148860130 0.526631360 0.592036760 C35 C 0.812200840 0.772649800 0.464373900 C36 C 0.811549780 0.832003740 0.415011840 C37 C 0.912723170 0.805086240 0.414154000 H1 H 1.078872560 0.627898400 0.523703310 H2 H 0.989311570 0.460657490 0.683889000 H3 H 1.001236480 0.719453910 0.465219220 H4 H 0.820754390 0.659343800 0.556901110 H5 H 0.785516220 0.362987070 0.702445770 H6 H 0.913299660 0.357887900 0.548564190 H7 H 0.797755950 0.565943300 0.750074310 H8 H 0.939857000 0.798514320 0.651955500 H9 H 0.753779080 0.158908980 0.677662130 H10 H 0.879970060 0.155306920 0.526134150 H11 H 0.928742480 0.963659250 0.715863620 H12 H 0.788588980 0.735571520 0.813025900 H13 H 0.816547100 0.925509530 0.837951270 H14 H 0.760572990 -0.001740250 0.620288460 H15 H 0.865757970 0.885379110 0.357977240 H16 H 0.950206240 0.820947070 0.392282770 H17 H 0.772640040 0.761021140 0.483180010 H18 H 1.220491620 0.467066990 0.625195970 H19 H 1.170815130 0.560803160 0.558468310 H20 H 1.081883240 0.396388230 0.716137310 N1 N 0.784653510 0.069526230 0.613444340 N2 N 0.834135250 0.889366660 0.805885290 N3 N 1.179097260 0.473754440 0.629165270 N4 N 0.865458470 0.843619900 0.392904920 O1 O 0.882940990 1.061299310 0.800424910 O2 O 0.816840140 -0.034164670 0.543301530 O3 O 1.191302140 0.377472200 0.706664560 O4 O 0.772227880 0.871667890 0.390977460 #END data_SH1_00530 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.1824 _cell_length_b 19.1502 _cell_length_c 25.5005 _cell_angle_alpha 90.0 _cell_angle_beta 42.6731 _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 0.033157560 0.758270940 0.036374740 C2 C 0.078433410 0.826411220 0.004652780 C3 C 0.058503680 0.871316610 -0.023669060 C4 C 0.092357580 0.934980470 -0.054573340 C5 C 0.147388670 0.956753790 -0.058681490 C6 C 0.167730980 0.911837390 -0.030287970 C7 C 0.130426850 0.845283210 0.001743780 C8 C -0.014747600 0.769062840 0.023140250 C9 C 0.001442250 0.836202470 -0.012343950 C10 C -0.035208380 0.856481140 -0.029252390 C11 C -0.089442600 0.811021180 -0.011664960 C12 C -0.106028410 0.743369450 0.024048380 C13 C -0.065877460 0.724465090 0.040692130 C14 C 0.082875370 0.692845130 -0.003611600 C15 C 0.066003450 0.646908730 0.052510400 C16 C 0.104034100 0.585302980 0.029152300 C17 C 0.160368990 0.566691270 -0.050831470 C18 C 0.177649070 0.612662240 -0.107645210 C19 C 0.135995240 0.676962320 -0.080068480 C20 C -0.013924660 0.744776020 0.121323780 C21 C 0.006731350 0.678708910 0.129012410 C22 C -0.028470980 0.656394250 0.200178440 C23 C -0.085614160 0.698676580 0.266674580 C24 C -0.106701900 0.765230520 0.259381580 C25 C -0.067929220 0.786365100 0.183134100 C26 C -0.162111950 0.805781820 0.324153460 C27 C -0.201309960 0.785626040 0.400489120 C28 C -0.123061410 0.678672610 0.340068120 C29 C 0.232308490 0.594137440 -0.184965840 C30 C 0.274345430 0.530382520 -0.213497750 C31 C 0.200569910 0.505001830 -0.077686170 C32 C 0.221104440 0.933424490 -0.034548190 C33 C 0.258825610 0.999457230 -0.066228350 C34 C 0.183422920 1.020614970 -0.089384570 C35 C -0.158658880 0.699742290 0.040848170 C36 C -0.199171600 0.717647830 0.024711610 C37 C -0.128191590 0.828871050 -0.027515670 H1 H 0.078384970 0.969678700 -0.076245910 H2 H 0.144879630 0.811097480 0.023206340 H3 H -0.024070050 0.906639500 -0.055902370 H4 H -0.077510300 0.674211600 0.067319190 H5 H 0.092424170 0.549888940 0.070151790 H6 H 0.148124650 0.711900390 -0.121606770 H7 H -0.013991850 0.606983620 0.207504590 H8 H -0.082918890 0.835838330 0.176586580 H9 H 0.191379110 0.467691100 -0.039444120 H10 H 0.245597580 0.627976830 -0.227718940 H11 H -0.178229820 0.855402270 0.319361060 H12 H -0.110960250 0.629949790 0.350838910 H13 H -0.203715660 0.704438580 0.455141590 H14 H 0.282432610 0.443532160 -0.172420200 H15 H -0.207031280 0.798575140 -0.022160300 H16 H -0.119380130 0.878206270 -0.054058960 H17 H -0.171419860 0.649281990 0.067427560 H18 H 0.261091220 1.086618630 -0.115108420 H19 H 0.171742930 1.057341360 -0.111859260 H20 H 0.236651330 0.900394990 -0.013578080 N1 N 0.253256430 0.488822210 -0.153261060 N2 N -0.176583770 0.719497100 0.401601580 N3 N 0.234979160 1.039750440 -0.092526910 N4 N -0.178920440 0.785078930 -0.010338250 O1 O -0.250820200 0.816909630 0.461460110 O2 O 0.323539220 0.508701220 -0.279935530 O3 O 0.306511090 1.023894610 -0.072936510 O4 O -0.246524860 0.683609310 0.036874870 #END data_SH1_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 12.0398 _cell_length_b 25.8226 _cell_length_c 13.9077 _cell_angle_alpha 90.0 _cell_angle_beta 45.5773 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.650121240 0.360600490 0.425447590 C2 C 0.630516130 0.395525300 0.348955890 C3 C 0.660197950 0.448895510 0.356196830 C4 C 0.649104660 0.486683500 0.294528690 C5 C 0.608099420 0.473114200 0.223127400 C6 C 0.578065390 0.419479450 0.215405480 C7 C 0.591309780 0.381136160 0.282072960 C8 C 0.694159750 0.399725850 0.477137240 C9 C 0.699179200 0.451467370 0.434678780 C10 C 0.736254700 0.492432070 0.469975570 C11 C 0.769908070 0.483783970 0.548832940 C12 C 0.765082660 0.431814610 0.591932440 C13 C 0.725386480 0.389983620 0.552114200 C14 C 0.503763550 0.329226980 0.538200730 C15 C 0.538415020 0.274478060 0.516849970 C16 C 0.423924130 0.239378520 0.605950420 C17 C 0.270320020 0.257117590 0.719933570 C18 C 0.234586450 0.312162140 0.742079400 C19 C 0.359296010 0.347551140 0.645259830 C20 C 0.772055360 0.317922250 0.337464430 C21 C 0.702698150 0.267555580 0.393929450 C22 C 0.791189020 0.223901350 0.331150700 C23 C 0.952134350 0.228382930 0.209757780 C24 C 1.022742150 0.278945670 0.152337970 C25 C 0.924503380 0.323732480 0.222362830 C26 C 1.178719770 0.282852140 0.034716560 C27 C 1.278310880 0.238730460 -0.036390510 C28 C 1.047112340 0.185513650 0.142012400 C29 C 0.085440700 0.328930740 0.852800760 C30 C -0.040157080 0.294301290 0.950214390 C31 C 0.150031140 0.223323100 0.813302520 C32 C 0.538416500 0.406757350 0.146007840 C33 C 0.524663540 0.444371180 0.079049880 C34 C 0.595182700 0.509762070 0.158885460 C35 C 0.797886500 0.423864830 0.668271170 C36 C 0.837608820 0.465001680 0.708865790 C37 C 0.808096400 0.523799870 0.587418810 H1 H 0.670817060 0.527052830 0.298472540 H2 H 0.569338280 0.340938900 0.277378470 H3 H 0.740825580 0.531669040 0.439360730 H4 H 0.721209230 0.350963020 0.583340560 H5 H 0.446935310 0.198050050 0.592193950 H6 H 0.334810130 0.388745040 0.660127700 H7 H 0.741889750 0.185620400 0.371498700 H8 H 0.975158670 0.361759590 0.181029990 H9 H 0.166196170 0.181708780 0.804727310 H10 H 0.057619780 0.369813660 0.870219120 H11 H 1.232414200 0.320298820 -0.008864810 H12 H 1.004282790 0.146384910 0.177560500 H13 H 1.266843950 0.159263820 -0.020978150 H14 H -0.080767580 0.216064970 0.987487480 H15 H 0.867070520 0.544079880 0.689435440 H16 H 0.814416360 0.563708430 0.559809520 H17 H 0.794620590 0.385339900 0.700870880 H18 H 0.547212420 0.522993720 0.045686430 H19 H 0.615503860 0.550593650 0.159455710 H20 H 0.515830610 0.366955900 0.139642730 N1 N 0.006640110 0.241094180 0.919608010 N2 N 1.198142360 0.190873990 0.027984690 N3 N 0.556404980 0.495895010 0.092449950 N4 N 0.839227180 0.514538060 0.661610980 O1 O 1.416594450 0.237467140 -0.140267370 O2 O -0.175469380 0.304569680 1.051066920 O3 O 0.490693810 0.437728130 0.015219910 O4 O 0.868580550 0.462640460 0.775724720 #END data_SH1_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 15.674 _cell_length_b 13.2667 _cell_length_c 26.4045 _cell_angle_alpha 90.0 _cell_angle_beta 143.8344 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780005460 0.859434680 0.232758020 C2 C 0.670256060 0.946016670 0.178325760 C3 C 0.679683090 0.998240330 0.134939420 C4 C 0.591034050 1.078320820 0.082810020 C5 C 0.489361120 1.109944390 0.071547770 C6 C 0.479254820 1.057743640 0.115004950 C7 C 0.575053990 0.973832310 0.169208830 C8 C 0.853102500 0.867799110 0.215821730 C9 C 0.791639150 0.950341160 0.157894740 C10 C 0.841314820 0.971236360 0.134126200 C11 C 0.953997190 0.911133730 0.166810890 C12 C 1.016378580 0.827936510 0.225138870 C13 C 0.960258520 0.809049140 0.248203850 C14 C 0.886364870 0.867676990 0.328096720 C15 C 0.878183490 0.778711720 0.355606180 C16 C 0.964258470 0.770388810 0.438685870 C17 C 1.062034270 0.849943110 0.497935980 C18 C 1.070866450 0.939705290 0.470709190 C19 C 0.977872240 0.944795860 0.382500080 C20 C 0.710260360 0.756248870 0.208774390 C21 C 0.770344760 0.710481860 0.282540260 C22 C 0.723174270 0.617855910 0.275342350 C23 C 0.614444800 0.566775570 0.194687880 C24 C 0.553474450 0.612370490 0.120166390 C25 C 0.606864960 0.710050050 0.131124180 C26 C 0.448203850 0.562259990 0.042347990 C27 C 0.393717530 0.465032280 0.030203720 C28 C 0.562698650 0.472944030 0.183743540 C29 C 1.165938390 1.016310350 0.528609520 C30 C 1.259307330 1.012602230 0.616628590 C31 C 1.151652730 0.845505170 0.582748660 C32 C 0.380420140 1.088991470 0.103663350 C33 C 0.284215620 1.172319270 0.049993000 C34 C 0.397050500 1.190486750 0.019574410 C35 C 1.125460190 0.770192330 0.256414990 C36 C 1.182698120 0.787842620 0.234194440 C37 C 1.008382100 0.928896430 0.144909630 H1 H 0.595976020 1.118813520 0.049501400 H2 H 0.569042950 0.933996780 0.202126450 H3 H 0.796965080 1.032806610 0.090705240 H4 H 1.005475330 0.747318950 0.291636670 H5 H 0.960177840 0.704354220 0.460956160 H6 H 0.982963260 1.011170710 0.361040540 H7 H 0.766559690 0.581853920 0.329772750 H8 H 0.562659740 0.745209110 0.076254310 H9 H 1.152235210 0.781506870 0.608530230 H10 H 1.173362990 1.083432790 0.509003530 H11 H 0.402110050 0.595528490 -0.013514640 H12 H 0.601983490 0.433453090 0.235756350 H13 H 0.423053210 0.357922230 0.099685000 H14 H 1.307843460 0.917580090 0.699092060 H15 H 1.153619750 0.884696590 0.160245520 H16 H 0.968302650 0.989258840 0.101881330 H17 H 1.172630820 0.708099510 0.299862150 H18 H 0.235263510 1.277673470 -0.028033270 H19 H 0.397171180 1.233647110 -0.015212090 H20 H 0.372016590 1.050659450 0.135707500 N1 N 1.242602850 0.921463540 0.637085540 N2 N 0.460333740 0.426631640 0.107122010 N3 N 0.302465340 1.218596650 0.010161240 N4 N 1.114423490 0.871136980 0.176620810 O1 O 0.301675120 0.413993190 -0.034981700 O2 O 1.346881980 1.075190390 0.673131730 O3 O 0.193228800 1.206443510 0.035226630 O4 O 1.278150560 0.742185290 0.257649010 #END data_SH1_00533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.985 _cell_length_b 15.8642 _cell_length_c 20.034 _cell_angle_alpha 90.0 _cell_angle_beta 89.9998 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315282490 0.250001980 0.004774350 C2 C 0.399729970 0.189223480 -0.037332170 C3 C 0.366998150 0.102933370 -0.021020750 C4 C 0.430895440 0.038292100 -0.052874900 C5 C 0.529918710 0.056540100 -0.102224820 C6 C 0.563382550 0.143234100 -0.118905140 C7 C 0.493186490 0.209042080 -0.083920510 C8 C 0.230845280 0.189205080 0.046868400 C9 C 0.263578190 0.102921840 0.030534810 C10 C 0.199690870 0.038267530 0.062378690 C11 C 0.100678460 0.056497420 0.111738200 C12 C 0.067212010 0.143184730 0.128438490 C13 C 0.137397210 0.209006390 0.093465310 C14 C 0.399751470 0.310790610 0.046858550 C15 C 0.367044310 0.397076800 0.030524040 C16 C 0.430971380 0.461723400 0.062357530 C17 C 0.529976380 0.443482320 0.111718150 C18 C 0.563410920 0.356791730 0.128421830 C19 C 0.493205150 0.290978420 0.093449330 C20 C 0.230815150 0.310789080 -0.037315140 C21 C 0.263602180 0.397076050 -0.021020220 C22 C 0.199722580 0.461723990 -0.052875070 C23 C 0.100685510 0.443485110 -0.102219010 C24 C 0.067160160 0.356795500 -0.118879470 C25 C 0.137314400 0.290979700 -0.083883690 C26 C -0.028899810 0.339826020 -0.166752680 C27 C -0.099751840 0.404471990 -0.202103630 C28 C 0.032953660 0.506418040 -0.136013570 C29 C 0.659443710 0.339818270 0.176307440 C30 C 0.730362590 0.404461750 0.211627650 C31 C 0.597755150 0.506412750 0.145492050 C32 C 0.659450930 0.160213000 -0.166771870 C33 C 0.730356730 0.095574520 -0.202105310 C34 C 0.597699870 -0.006385650 -0.136002830 C35 C -0.028843540 0.160146460 0.176315660 C36 C -0.099730450 0.095493410 0.211641550 C37 C 0.032920570 -0.006441410 0.145512650 H1 H 0.408137990 -0.027059230 -0.041533440 H2 H 0.516827070 0.274073780 -0.095710050 H3 H 0.222445740 -0.027079410 0.051021320 H4 H 0.113758460 0.274034570 0.105266230 H5 H 0.408239190 0.527072880 0.050997760 H6 H 0.516832250 0.225946930 0.105246400 H7 H 0.222521230 0.527072930 -0.041547120 H8 H 0.113612210 0.225950060 -0.095649720 H9 H 0.579209330 0.572692820 0.136226980 H10 H 0.685066420 0.275518900 0.189114200 H11 H -0.054598110 0.275528010 -0.179526500 H12 H 0.051567360 0.572697740 -0.126779450 H13 H -0.108843300 0.533926420 -0.206720890 H14 H 0.739581440 0.533916090 0.216186770 H15 H -0.108890770 -0.033962080 0.216210090 H16 H 0.051494270 -0.072719030 0.136250980 H17 H -0.054498080 0.224442350 0.189117820 H18 H 0.739547970 -0.033880590 -0.206688420 H19 H 0.579134260 -0.072666810 -0.126752550 H20 H 0.685103120 0.224513370 -0.179561620 N1 N 0.690421140 0.487423180 0.191697870 N2 N -0.059735600 0.487431930 -0.182207560 N3 N 0.690395560 0.012609720 -0.182192520 N4 N -0.059767570 0.012537090 0.191710060 O1 O -0.185877420 0.397080760 -0.245033190 O2 O 0.816495510 0.397067980 0.254550860 O3 O 0.816492520 0.102976000 -0.245029770 O4 O -0.185845430 0.102876490 0.254571660 #END data_SH1_00534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.6093 _cell_length_b 13.2985 _cell_length_c 23.4222 _cell_angle_alpha 90.0 _cell_angle_beta 92.7764 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331537770 0.588544440 0.197102750 C2 C 0.350818220 0.675495530 0.159655580 C3 C 0.395760520 0.642700980 0.124284960 C4 C 0.419253530 0.708641300 0.087483630 C5 C 0.399156420 0.809848060 0.084234600 C6 C 0.353935070 0.843391600 0.119701090 C7 C 0.330605230 0.771000940 0.157761220 C8 C 0.370268880 0.502606470 0.179339240 C9 C 0.407668300 0.536833620 0.136335020 C10 C 0.445872080 0.471967880 0.114421240 C11 C 0.448568310 0.370461910 0.134241270 C12 C 0.411061000 0.335479800 0.177515040 C13 C 0.371580710 0.406775240 0.199230430 C14 C 0.336823370 0.611903890 0.261262670 C15 C 0.282347490 0.601987250 0.286267160 C16 C 0.277443500 0.619525180 0.343279730 C17 C 0.326362130 0.647612990 0.377863360 C18 C 0.381329850 0.657733360 0.352993770 C19 C 0.384235780 0.638439660 0.292728130 C20 C 0.268232890 0.564192870 0.188145770 C21 C 0.240346640 0.572775720 0.241494790 C22 C 0.183546150 0.554224210 0.243188540 C23 C 0.152040060 0.526402260 0.192044050 C24 C 0.179819930 0.517612470 0.138193930 C25 C 0.239732940 0.537934820 0.138693590 C26 C 0.148910200 0.490630310 0.088907420 C27 C 0.089268200 0.470126060 0.087570430 C28 C 0.094483290 0.506791990 0.191280570 C29 C 0.428439870 0.684966950 0.386869870 C30 C 0.426377740 0.704477310 0.446908780 C31 C 0.323852100 0.666236980 0.435775410 C32 C 0.334788950 0.941576380 0.116225840 C33 C 0.357481630 1.014680270 0.078616800 C34 C 0.421390200 0.879740970 0.047766300 C35 C 0.414017750 0.237017240 0.196409990 C36 C 0.453022640 0.164991720 0.175308650 C37 C 0.486399450 0.301619150 0.113558220 H1 H 0.453057000 0.685883720 0.060459580 H2 H 0.296848570 0.794671000 0.184532870 H3 H 0.474430010 0.495807570 0.082088110 H4 H 0.343278150 0.382031200 0.231523460 H5 H 0.237011220 0.612593940 0.363096970 H6 H 0.424875190 0.645627420 0.273437870 H7 H 0.161601330 0.560150570 0.282712330 H8 H 0.261164880 0.531741660 0.098930400 H9 H 0.284680080 0.660473860 0.457831940 H10 H 0.469548180 0.692700900 0.368784250 H11 H 0.169175640 0.483877230 0.048605240 H12 H 0.070390610 0.511535230 0.229410990 H13 H 0.023754720 0.466561670 0.142370630 H14 H 0.368326410 0.706044600 0.509663000 H15 H 0.515854980 0.156674830 0.117593910 H16 H 0.515888640 0.321177900 0.081296160 H17 H 0.386294720 0.210218420 0.228603440 H18 H 0.418200040 1.025151680 0.018761270 H19 H 0.455154170 0.861283170 0.019830570 H20 H 0.301151120 0.967309750 0.142432340 N1 N 0.370556060 0.692537940 0.467277630 N2 N 0.065904370 0.480778510 0.142537040 N3 N 0.401667740 0.974459890 0.045597470 N4 N 0.488005670 0.206587970 0.132975830 O1 O 0.057817990 0.445875640 0.046929440 O2 O 0.464881220 0.728858510 0.480833790 O3 O 0.344044220 1.102782790 0.071945340 O4 O 0.459410740 0.076777310 0.188699960 #END data_SH1_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.2591 _cell_length_b 15.5701 _cell_length_c 38.4992 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535030390 0.635821480 0.375708190 C2 C 0.589646910 0.574063850 0.360986140 C3 C 0.569114440 0.486084210 0.367061730 C4 C 0.610546110 0.420350800 0.355988660 C5 C 0.674065620 0.439136890 0.338433020 C6 C 0.695067290 0.527529450 0.332224710 C7 C 0.649584270 0.594439120 0.344402250 C8 C 0.481124560 0.573713810 0.390838500 C9 C 0.502660440 0.485869540 0.385339240 C10 C 0.461983250 0.419872080 0.396847930 C11 C 0.398255730 0.438251040 0.414284990 C12 C 0.376245880 0.526505580 0.419913030 C13 C 0.420960160 0.593704800 0.407292460 C14 C 0.564513970 0.698568100 0.402643220 C15 C 0.552474900 0.786164370 0.391820420 C16 C 0.574685510 0.852643760 0.412133550 C17 C 0.609749600 0.835012310 0.444025440 C18 C 0.622045940 0.747011080 0.455086730 C19 C 0.597627560 0.679282470 0.432754650 C20 C 0.504847200 0.696940440 0.348356880 C21 C 0.515941110 0.785167900 0.358578350 C22 C 0.493013800 0.850418410 0.337817950 C23 C 0.458139550 0.830882740 0.306056220 C24 C 0.446786520 0.742237980 0.295600030 C25 C 0.471932490 0.675858110 0.318387980 C26 C 0.412960080 0.724024180 0.264784330 C27 C 0.387576590 0.789205410 0.241772380 C28 C 0.433867450 0.894348690 0.284053610 C29 C 0.656051230 0.730642560 0.486022160 C30 C 0.680730420 0.797186100 0.508583580 C31 C 0.633324310 0.899780450 0.465592770 C32 C 0.756692480 0.545016840 0.315200690 C33 C 0.802623350 0.479300120 0.302896230 C34 C 0.717979470 0.375159040 0.326673850 C35 C 0.314428080 0.543598240 0.436827680 C36 C 0.269255330 0.477588270 0.449569740 C37 C 0.355081240 0.373993790 0.426472440 H1 H 0.596301240 0.353723900 0.360231350 H2 H 0.664400720 0.660742030 0.340000640 H3 H 0.476986070 0.353338860 0.393041890 H4 H 0.405390370 0.659911530 0.411257250 H5 H 0.566289060 0.919005040 0.404589710 H6 H 0.606340760 0.613253720 0.440580700 H7 H 0.500697940 0.917217390 0.344905910 H8 H 0.463923860 0.609375840 0.311014650 H9 H 0.626398510 0.967130200 0.459395410 H10 H 0.665460560 0.665379050 0.494494680 H11 H 0.404246060 0.658268000 0.256760480 H12 H 0.440070650 0.962055620 0.289789280 H13 H 0.383643470 0.921009920 0.238366690 H14 H 0.683248910 0.929167170 0.511088320 H15 H 0.264116070 0.345676530 0.451630270 H16 H 0.367399470 0.306504270 0.423414170 H17 H 0.297568310 0.609054900 0.441149400 H18 H 0.809277140 0.347424770 0.301711840 H19 H 0.706433950 0.307593010 0.330178140 H20 H 0.772804990 0.610578630 0.310447350 N1 N 0.666152780 0.881325430 0.495452040 N2 N 0.401243250 0.874112730 0.254327810 N3 N 0.777427080 0.394694220 0.310236890 N4 N 0.295415870 0.393147820 0.442784550 O1 O 0.357205390 0.780845830 0.214113330 O2 O 0.711192460 0.790482200 0.536290320 O3 O 0.857924160 0.487010160 0.287655620 O4 O 0.213877860 0.484941450 0.464764380 #END data_SH1_00536 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.9231 _cell_length_b 24.2528 _cell_length_c 14.1398 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041601170 0.752359590 0.881100290 C2 C 0.042427290 0.803573850 0.817486310 C3 C 0.088048840 0.837877150 0.840137900 C4 C 0.096475100 0.885824560 0.791674200 C5 C 0.060004690 0.901748110 0.718738300 C6 C 0.014001120 0.867429770 0.695546640 C7 C 0.006921490 0.817321740 0.748679750 C8 C 0.091618580 0.761083520 0.942491170 C9 C 0.118172380 0.811857210 0.916678130 C10 C 0.163818500 0.827653980 0.962781860 C11 C 0.185029330 0.793750370 1.036392560 C12 C 0.158520140 0.742592910 1.062757270 C13 C 0.110551460 0.727805890 1.012028200 C14 C -0.010213110 0.746742110 0.938817060 C15 C -0.036080950 0.694773250 0.918405170 C16 C -0.083090490 0.681331350 0.962400890 C17 C -0.106394470 0.718866720 1.028475300 C18 C -0.080584890 0.771244870 1.049376940 C19 C -0.031125530 0.783451520 1.001136510 C20 C 0.042568550 0.698041310 0.825581070 C21 C -0.003762000 0.664952840 0.849064210 C22 C -0.010841090 0.614665430 0.807381720 C23 C 0.027729200 0.595106390 0.740670350 C24 C 0.074458770 0.628180600 0.716688350 C25 C 0.080065590 0.680853180 0.762576060 C26 C 0.111568280 0.608853550 0.651977640 C27 C 0.106668880 0.556556260 0.605590400 C28 C 0.022571370 0.544553190 0.696345900 C29 C -0.103490530 0.807298680 1.113490460 C30 C -0.152683290 0.795874050 1.162176900 C31 C -0.153890080 0.707382020 1.075051740 C32 C -0.021078190 0.883235730 0.624789000 C33 C -0.014694490 0.932946010 0.571158900 C34 C 0.066582110 0.949827600 0.667448640 C35 C 0.179400400 0.710058270 1.134144870 C36 C 0.227084630 0.724092700 1.185418570 C37 C 0.231085190 0.807727420 1.085393500 H1 H 0.130434580 0.912315300 0.807326890 H2 H -0.027161350 0.791210520 0.732356580 H3 H 0.184521960 0.865595340 0.944736190 H4 H 0.090238680 0.689799360 1.030726380 H5 H -0.103318580 0.642559950 0.948301950 H6 H -0.011309830 0.822323830 1.015828920 H7 H -0.045294260 0.589020160 0.823803890 H8 H 0.114667250 0.706081020 0.745571200 H9 H -0.175815520 0.669359030 1.063788210 H10 H -0.084604860 0.846385920 1.129555520 H11 H 0.146487890 0.633144770 0.633629390 H12 H -0.010963370 0.517242280 0.709967590 H13 H 0.055369590 0.490111960 0.601720860 H14 H -0.209704390 0.734710300 1.170655750 H15 H 0.283894380 0.785608270 1.189852980 H16 H 0.253395320 0.845075820 1.070441490 H17 H 0.159981000 0.671905360 1.154316450 H18 H 0.036770700 0.999079430 0.562006810 H19 H 0.099709740 0.977831570 0.679979980 H20 H -0.055441050 0.857991380 0.606967440 N1 N -0.174900600 0.743459090 1.136868770 N2 N 0.059471190 0.527192030 0.633857620 N3 N 0.031641770 0.963790580 0.599217630 N4 N 0.250141320 0.775045900 1.154323930 O1 O 0.136668810 0.535370890 0.547703540 O2 O -0.176501780 0.824350070 1.219786380 O3 O -0.042875400 0.950973700 0.507565580 O4 O 0.249075820 0.698782130 1.249287340 #END data_SH1_00537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 18.1677 _cell_length_b 29.493 _cell_length_c 13.2184 _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 0.523961570 0.158781640 0.323580820 C2 C 0.580271830 0.120073630 0.327287540 C3 C 0.567250260 0.088486050 0.245679180 C4 C 0.611344530 0.051285330 0.234870460 C5 C 0.670180860 0.043862260 0.304551270 C6 C 0.683620280 0.075509470 0.386870830 C7 C 0.635606550 0.114170390 0.394945360 C8 C 0.477398920 0.145922900 0.231149190 C9 C 0.504260930 0.104315900 0.186806350 C10 C 0.470529910 0.086675210 0.103255650 C11 C 0.408763430 0.109567140 0.060204820 C12 C 0.381421180 0.151457750 0.104425120 C13 C 0.418883430 0.168628280 0.192413030 C14 C 0.478759180 0.163321920 0.421047160 C15 C 0.487512100 0.208149370 0.463458730 C16 C 0.451827810 0.219493680 0.550826340 C17 C 0.405973940 0.186854660 0.599753780 C18 C 0.396898680 0.141672080 0.557504730 C19 C 0.435686400 0.131413010 0.465337930 C20 C 0.559436490 0.205807610 0.314845690 C21 C 0.536915780 0.234164390 0.398429990 C22 C 0.562275160 0.277652550 0.405453550 C23 C 0.611029330 0.294823530 0.329883450 C24 C 0.633932310 0.266481410 0.245541290 C25 C 0.605654070 0.220918450 0.241610730 C26 C 0.681176890 0.283443340 0.172768430 C27 C 0.709890210 0.328686360 0.175406090 C28 C 0.638387840 0.338555080 0.333232440 C29 C 0.352356290 0.110317630 0.605489220 C30 C 0.313329960 0.119901930 0.697250080 C31 C 0.368564430 0.196500280 0.688291480 C32 C 0.740747380 0.067999540 0.453944160 C33 C 0.789094310 0.029725490 0.447127430 C34 C 0.716489950 0.006793310 0.297205960 C35 C 0.321566210 0.173359880 0.062131250 C36 C 0.283579850 0.156792180 -0.025402990 C37 C 0.372536450 0.093246580 -0.024296840 H1 H 0.602719180 0.027051460 0.174221340 H2 H 0.644803900 0.138134240 0.455863390 H3 H 0.489636110 0.055475810 0.068513720 H4 H 0.399261190 0.199827500 0.226419390 H5 H 0.457488210 0.252931780 0.584228480 H6 H 0.429582520 0.097885570 0.432729930 H7 H 0.546190080 0.299639560 0.467477960 H8 H 0.622131840 0.199292910 0.179252100 H9 H 0.372141480 0.229279370 0.725005030 H10 H 0.345224030 0.076597300 0.574671010 H11 H 0.698563770 0.262631430 0.109688120 H12 H 0.624236250 0.361990200 0.393304790 H13 H 0.703963060 0.385889200 0.264166320 H14 H 0.298600610 0.172494560 0.797524040 H15 H 0.288362510 0.103286280 -0.125098230 H16 H 0.389158140 0.062291520 -0.062097140 H17 H 0.300778850 0.204557510 0.094455590 H18 H 0.805057920 -0.026589730 0.357877600 H19 H 0.710493840 -0.018476620 0.238264030 H20 H 0.751225680 0.091344940 0.515473550 N1 N 0.325793760 0.165137650 0.732687900 N2 N 0.684184420 0.353813970 0.261106730 N3 N 0.771406060 0.000655470 0.363831070 N4 N 0.314572220 0.115488660 -0.063202200 O1 O 0.751630460 0.347213040 0.115868590 O2 O 0.272780770 0.095103350 0.746000950 O3 O 0.840948530 0.019675020 0.501556850 O4 O 0.230537170 0.173108720 -0.069029270 #END data_SH1_00538 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 11.1694 _cell_length_b 13.7745 _cell_length_c 23.7251 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618609870 0.658256350 0.685124930 C2 C 0.685216670 0.734603170 0.650040520 C3 C 0.605729330 0.777026040 0.608789140 C4 C 0.647007730 0.847014210 0.572925990 C5 C 0.768834360 0.877832840 0.576478580 C6 C 0.849357070 0.835466210 0.617891930 C7 C 0.801473710 0.762002050 0.654694230 C8 C 0.492612080 0.661614200 0.659501870 C9 C 0.487789040 0.732337310 0.614585010 C10 C 0.383345110 0.747111810 0.585884920 C11 C 0.279343830 0.692369530 0.600542090 C12 C 0.283527000 0.621063330 0.645701540 C13 C 0.395714810 0.608233590 0.674627810 C14 C 0.676206630 0.557292280 0.682387520 C15 C 0.707602770 0.524443020 0.738301930 C16 C 0.760314990 0.435832140 0.745544250 C17 C 0.784065320 0.376114150 0.697636580 C18 C 0.752706230 0.408694340 0.641232990 C19 C 0.697359460 0.502625530 0.635871520 C20 C 0.620427460 0.679534370 0.748573260 C21 C 0.673451340 0.599297540 0.778829680 C22 C 0.683972060 0.603174740 0.836147870 C23 C 0.642358420 0.686790380 0.865840640 C24 C 0.588892120 0.767822660 0.835671620 C25 C 0.579860610 0.760153840 0.775307060 C26 C 0.548892010 0.848466670 0.864836160 C27 C 0.557127590 0.857415920 0.924892470 C28 C 0.650785690 0.694602780 0.923818510 C29 C 0.776089830 0.350289260 0.595120790 C30 C 0.831106620 0.256617690 0.599621260 C31 C 0.837193350 0.285816460 0.702505730 C32 C 0.967185690 0.865827880 0.620973130 C33 C 1.016445810 0.938826380 0.584713320 C34 C 0.815370060 0.948360820 0.541250070 C35 C 0.182284630 0.568439830 0.659562390 C36 C 0.069865330 0.580196930 0.631258050 C37 C 0.171323520 0.704345520 0.572915410 H1 H 0.589124600 0.880019930 0.541570170 H2 H 0.860214080 0.729596610 0.685843520 H3 H 0.377372610 0.799796610 0.551981760 H4 H 0.400521230 0.555372360 0.708420390 H5 H 0.784769960 0.409483510 0.787094190 H6 H 0.673362320 0.528128110 0.594132650 H7 H 0.723458520 0.543878770 0.859858730 H8 H 0.540222000 0.819880240 0.752105540 H9 H 0.863478140 0.255818410 0.742877260 H10 H 0.753096880 0.373850120 0.552960480 H11 H 0.508962600 0.909173200 0.842786480 H12 H 0.689352250 0.637734930 0.949636660 H13 H 0.617455660 0.779239400 0.993127570 H14 H 0.897437050 0.165130410 0.660664750 H15 H -0.003841650 0.661092650 0.567126920 H16 H 0.160119030 0.755820150 0.538778240 H17 H 0.184437500 0.515191660 0.693103610 H18 H 0.963668840 1.027656860 0.519553990 H19 H 0.761813960 0.983789420 0.509195290 H20 H 1.027860530 0.834768200 0.651643520 N1 N 0.858481990 0.231171730 0.656706600 N2 N 0.610913270 0.774129940 0.950655510 N3 N 0.930341490 0.975948060 0.545528850 N4 N 0.074907570 0.651856640 0.587594810 O1 O 0.525093080 0.924600210 0.954949890 O2 O 0.855926850 0.199131130 0.562181350 O3 O 1.118275240 0.971183930 0.583572300 O4 O -0.024728820 0.538138610 0.639775280 #END data_SH1_00539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3699 _cell_length_b 12.0264 _cell_length_c 49.5647 _cell_angle_alpha 90.0 _cell_angle_beta 151.9252 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.040158830 0.761705320 0.325411090 C2 C 0.229409140 0.778526190 0.351384370 C3 C 0.313386980 0.672328610 0.362879880 C4 C 0.483301050 0.668123680 0.386197000 C5 C 0.577007390 0.769062650 0.399088050 C6 C 0.493336230 0.876254030 0.387633440 C7 C 0.314126430 0.876157830 0.363036010 C8 C 0.025049630 0.634571310 0.323305360 C9 C 0.188242490 0.584180140 0.345682680 C10 C 0.203527000 0.471063950 0.347749570 C11 C 0.057590050 0.403224610 0.327704520 C12 C -0.107069130 0.453356460 0.305126270 C13 C -0.116401890 0.572890500 0.303881580 C14 C 0.070935080 0.816793360 0.360368430 C15 C -0.098287930 0.895160270 0.325255740 C16 C -0.101698400 0.953782040 0.348045710 C17 C 0.062556110 0.937109000 0.406601710 C18 C 0.233374360 0.858368620 0.442200220 C19 C 0.229694470 0.798703100 0.416149540 C20 C -0.164746810 0.816951000 0.266583460 C21 C -0.242600240 0.895259980 0.267828470 C22 C -0.424317930 0.954009920 0.219663090 C23 C -0.536361580 0.937549910 0.168264090 C24 C -0.458961050 0.858874230 0.166689160 C25 C -0.266814170 0.799046110 0.218572890 C26 C -0.568671840 0.843574210 0.116688760 C27 C -0.760118060 0.902347790 0.064644400 C28 C -0.721000950 0.994764500 0.118288890 C29 C 0.391667820 0.842843690 0.498859620 C30 C 0.398016710 0.901453450 0.525532890 C31 C 0.066981170 0.994151510 0.431875180 C32 C 0.585286060 0.973514360 0.400286200 C33 C 0.763680710 0.975272450 0.424774000 C34 C 0.749166970 0.769714010 0.422719070 C35 C -0.247612820 0.386893350 0.285818710 C36 C -0.240802520 0.267819300 0.286718400 C37 C 0.065733480 0.288365650 0.328791330 H1 H 0.549360330 0.589426270 0.395241340 H2 H 0.249592300 0.955324500 0.354198260 H3 H 0.324657970 0.431166780 0.364357900 H4 H -0.238145430 0.611742600 0.287189980 H5 H -0.227017150 1.013135780 0.322582940 H6 H 0.355804690 0.739644420 0.442043340 H7 H -0.486115240 1.013318880 0.219477580 H8 H -0.206732450 0.740017380 0.218198840 H9 H -0.053828410 1.054338290 0.408557210 H10 H 0.519516370 0.784434370 0.525723550 H11 H -0.512425250 0.785222600 0.115057770 H12 H -0.789971440 1.054929480 0.115594000 H13 H -0.958232850 1.019909440 0.034147570 H14 H 0.225456750 1.018952290 0.505221800 H15 H -0.066471610 0.142531510 0.310611590 H16 H 0.183139370 0.244050860 0.344891460 H17 H -0.370747770 0.423366130 0.268934210 H18 H 0.960219900 0.865627640 0.451717840 H19 H 0.821630800 0.693746510 0.432642520 H20 H 0.524234400 1.053729520 0.391927570 N1 N 0.223464790 0.976802090 0.487060430 N2 N -0.823120890 0.977631450 0.070555570 N3 N 0.834146210 0.865933590 0.434413380 N4 N -0.073623720 0.226603490 0.309647400 O1 O -0.869689180 0.895735850 0.018276190 O2 O 0.528772470 0.894656720 0.574803990 O3 O 0.857325740 1.055384360 0.437651630 O4 O -0.355595090 0.201128200 0.270947840 #END data_SH1_00540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.5706 _cell_length_b 26.6788 _cell_length_c 9.1534 _cell_angle_alpha 90.0 _cell_angle_beta 51.9275 _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 0.719653790 0.600097520 0.593956970 C2 C 0.641857730 0.593358240 0.568278650 C3 C 0.550830240 0.613789290 0.725507950 C4 C 0.471387220 0.611713810 0.731103230 C5 C 0.478914120 0.589285760 0.581011280 C6 C 0.570294500 0.568646410 0.422302850 C7 C 0.651827400 0.571773380 0.423115180 C8 C 0.663329470 0.626555320 0.782627940 C9 C 0.563979390 0.634119980 0.856755590 C10 C 0.500785050 0.657165630 1.024509880 C11 C 0.533496730 0.673671040 1.125707100 C12 C 0.633385820 0.666184740 1.051970650 C13 C 0.697065210 0.641709000 0.874681770 C14 C 0.765724070 0.550563490 0.588247690 C15 C 0.869046130 0.551941660 0.443109110 C16 C 0.924479140 0.511434780 0.413756780 C17 C 0.879748730 0.467881860 0.527138370 C18 C 0.775798960 0.466225790 0.673486710 C19 C 0.720640440 0.509873930 0.698745380 C20 C 0.807704200 0.629913840 0.436632340 C21 C 0.894751810 0.600529950 0.350264980 C22 C 0.981948070 0.620056330 0.206189730 C23 C 0.986438370 0.669532130 0.141766670 C24 C 0.899129780 0.699327480 0.228016410 C25 C 0.809084090 0.677039300 0.379320630 C26 C 0.904282190 0.747202480 0.164535590 C27 C 0.993211650 0.770010200 0.014157450 C28 C 1.072702440 0.691151660 -0.003510360 C29 C 0.733204880 0.423861700 0.782513870 C30 C 0.786896560 0.380070440 0.759447310 C31 C 0.932328730 0.425838360 0.503590370 C32 C 0.576796170 0.547002240 0.277684300 C33 C 0.496462520 0.543544700 0.274414050 C34 C 0.400867860 0.586165250 0.579404500 C35 C 0.664323200 0.682316880 1.151098230 C36 C 0.602021950 0.706740220 1.327716850 C37 C 0.472687340 0.697198980 1.296074890 H1 H 0.402189360 0.626787500 0.847603830 H2 H 0.720561200 0.556580080 0.305905520 H3 H 0.425801140 0.663295370 1.083229790 H4 H 0.771809580 0.635803910 0.817517260 H5 H 1.002224760 0.511522170 0.305654900 H6 H 0.643024280 0.509316980 0.807205380 H7 H 1.048378150 0.598757300 0.138955340 H8 H 0.743229300 0.698707610 0.445342320 H9 H 1.010059560 0.423806040 0.398017000 H10 H 0.655898590 0.422244460 0.891816570 H11 H 0.839732170 0.769693330 0.227756040 H12 H 1.141200370 0.671669730 -0.075767560 H13 H 1.138293550 0.753307990 -0.167778600 H14 H 0.927421670 0.354753240 0.594060060 H15 H 0.460374330 0.729536900 1.512933250 H16 H 0.397207480 0.704298420 1.361373010 H17 H 0.738516720 0.676927790 1.097465580 H18 H 0.352480200 0.562734920 0.436336070 H19 H 0.330110920 0.600566180 0.691829540 H20 H 0.644466860 0.531531430 0.158908320 N1 N 0.888347470 0.385383290 0.612294400 N2 N 1.074792520 0.737770570 -0.061262430 N3 N 0.410023810 0.564858140 0.436352450 N4 N 0.505421170 0.712342390 1.388222780 O1 O 1.006462610 0.811667180 -0.053264440 O2 O 0.757334440 0.340810770 0.846679440 O3 O 0.493663760 0.525408850 0.155221670 O4 O 0.621126220 0.722469670 1.427092890 #END data_SH1_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.7556 _cell_length_b 24.7259 _cell_length_c 17.9615 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.803690510 0.934312770 0.895467150 C2 C 0.758989500 0.918327290 0.824276440 C3 C 0.674307390 0.914719180 0.838615310 C4 C 0.623162050 0.900955790 0.782504990 C5 C 0.653872990 0.890193480 0.709844050 C6 C 0.739032140 0.893747790 0.694996610 C7 C 0.790385800 0.908407260 0.756001350 C8 C 0.735494010 0.939445050 0.951982880 C9 C 0.659919560 0.927653770 0.916812890 C10 C 0.590998030 0.929873810 0.957319490 C11 C 0.594162470 0.943885330 1.034385120 C12 C 0.670010160 0.955804000 1.070159470 C13 C 0.740890700 0.952896090 1.025041290 C14 C 0.867539230 0.893160080 0.918577530 C15 C 0.944805060 0.918917350 0.922835150 C16 C 1.010438130 0.889443930 0.942557750 C17 C 1.002168360 0.833204400 0.958886250 C18 C 0.924590340 0.807007020 0.954722150 C19 C 0.857324480 0.839843300 0.933675640 C20 C 0.852741870 0.986322260 0.887011580 C21 C 0.935744790 0.975963400 0.903503580 C22 C 0.990185800 1.016974180 0.899338320 C23 C 0.964574440 1.069960240 0.878635760 C24 C 0.881132830 1.080689300 0.861959460 C25 C 0.826156100 1.036107780 0.867170070 C26 C 0.856961700 1.132152340 0.841954290 C27 C 0.910791340 1.177017430 0.836465140 C28 C 1.017086480 1.112950970 0.873524690 C29 C 0.917237120 0.752517240 0.970653730 C30 C 0.983479480 0.719186500 0.991685230 C31 C 1.066543950 0.801444570 0.979141720 C32 C 0.768153270 0.883237420 0.624426540 C33 C 0.717984060 0.868591450 0.563030900 C34 C 0.604860040 0.876092210 0.651015480 C35 C 0.672408430 0.969336010 1.144828530 C36 C 0.602515400 0.972434800 1.190620960 C37 C 0.526295860 0.946742210 1.078026270 H1 H 0.559310930 0.897968650 0.791829060 H2 H 0.854063260 0.911258740 0.745963570 H3 H 0.533478520 0.921199010 0.932220810 H4 H 0.797991150 0.961651730 1.050772660 H5 H 1.069134770 0.907828980 0.946158940 H6 H 0.799001950 0.820996790 0.930271880 H7 H 1.052869570 1.010249870 0.911448450 H8 H 0.763689070 1.043353690 0.854941080 H9 H 1.126470990 0.817600320 0.983645690 H10 H 0.859768450 0.732629020 0.967725680 H11 H 0.794999930 1.140570010 0.829428050 H12 H 1.080268520 1.108621310 0.884956910 H13 H 1.030215660 1.193626980 0.850294070 H14 H 1.104504620 0.725675830 1.008985710 H15 H 0.481024800 0.962021030 1.181938850 H16 H 0.467330280 0.938502420 1.055987600 H17 H 0.728548810 0.978279970 1.171992330 H18 H 0.599045190 0.855883730 0.540469580 H19 H 0.540728270 0.872498400 0.657056430 H20 H 0.831431120 0.885770880 0.612781980 N1 N 1.057023750 0.748632400 0.994198980 N2 N 0.991337860 1.162375230 0.853905920 N3 N 0.635385090 0.866185570 0.583234710 N4 N 0.531035190 0.960033570 1.150391290 O1 O 0.896385310 1.223859870 0.819465340 O2 O 0.984156780 0.671024180 1.006894090 O3 O 0.736830940 0.858472230 0.498807570 O4 O 0.597400080 0.983864640 1.256626520 #END data_SH1_00542 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.7647 _cell_length_b 18.8188 _cell_length_c 24.9312 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.808647470 0.123622180 0.147907580 C2 C 0.816323220 0.159654240 0.202899040 C3 C 0.903134330 0.144116910 0.226938320 C4 C 0.924189630 0.171106070 0.276248380 C5 C 0.860023960 0.214620080 0.303769890 C6 C 0.772518110 0.230487250 0.279823470 C7 C 0.753640830 0.200772730 0.227802770 C8 C 0.900338920 0.085852760 0.143115470 C9 C 0.954582460 0.098929760 0.190329420 C10 C 1.039205080 0.070089830 0.194405830 C11 C 1.073551000 0.027089770 0.151825880 C12 C 1.019342150 0.013697000 0.104185280 C13 C 0.930634220 0.045294680 0.101855440 C14 C 0.727581860 0.072988870 0.143574110 C15 C 0.669198290 0.094216130 0.099913150 C16 C 0.592608040 0.056181660 0.088938940 C17 C 0.570744240 -0.004488830 0.120804120 C18 C 0.629189010 -0.026172560 0.164810120 C19 C 0.709063930 0.015685160 0.174723750 C20 C 0.790338180 0.176010500 0.102047030 C21 C 0.707624290 0.157301410 0.074485820 C22 C 0.678508520 0.197214870 0.032094640 C23 C 0.730206330 0.257345640 0.015279550 C24 C 0.813523900 0.276496710 0.042825260 C25 C 0.841265230 0.232724750 0.087239460 C26 C 0.863076620 0.334843520 0.026219270 C27 C 0.836549730 0.379032050 -0.017882670 C28 C 0.703920810 0.299604960 -0.027348300 C29 C 0.607393930 -0.085018470 0.195420650 C30 C 0.528209330 -0.127319930 0.186166130 C31 C 0.494128630 -0.044919200 0.111482990 C32 C 0.710860740 0.272681240 0.306821710 C33 C 0.728429720 0.302717420 0.358610280 C34 C 0.877746820 0.243318020 0.353745350 C35 C 1.053252890 -0.028020650 0.063176650 C36 C 1.141354990 -0.059911180 0.064775270 C37 C 1.158696700 -0.003417760 0.153823610 H1 H 0.988925080 0.160225700 0.295173600 H2 H 0.688726400 0.212042590 0.209323020 H3 H 1.081298840 0.079106260 0.229443060 H4 H 0.889241030 0.035884400 0.066636580 H5 H 0.547632870 0.071019730 0.056373670 H6 H 0.753445660 0.000314940 0.207378650 H7 H 0.616620590 0.184285330 0.010721740 H8 H 0.903229350 0.246197150 0.108257110 H9 H 0.446838820 -0.032629940 0.079561630 H10 H 0.650437860 -0.101611270 0.228262180 H11 H 0.925182540 0.349557610 0.046445610 H12 H 0.642825600 0.289249980 -0.050133290 H13 H 0.734102510 0.386530980 -0.073555990 H14 H 0.418967150 -0.131042890 0.134988110 H15 H 1.251725670 -0.065778720 0.114980420 H16 H 1.203632210 0.003746470 0.187763590 H17 H 1.013460390 -0.038318390 0.027546870 H18 H 0.829672010 0.304871610 0.415312610 H19 H 0.941157190 0.234257370 0.374538660 H20 H 0.645543880 0.284816770 0.289355810 N1 N 0.475231850 -0.101738610 0.142098530 N2 N 0.753869720 0.355867450 -0.042293070 N3 N 0.816118200 0.284071900 0.378717510 N4 N 1.189283960 -0.043633920 0.113174570 O1 O 0.874582260 0.431464970 -0.036000480 O2 O 0.502257780 -0.179959590 0.210391140 O3 O 0.679539800 0.340443430 0.386047350 O4 O 1.178151980 -0.097432160 0.031239690 #END data_SH1_00543 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.694 _cell_length_b 9.3659 _cell_length_c 32.8662 _cell_angle_alpha 90.0 _cell_angle_beta 34.0622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136804130 1.045793620 0.736226060 C2 C 0.087663210 1.092416970 0.815834210 C3 C 0.103721760 1.074345900 0.841098620 C4 C 0.066034280 1.109609150 0.910861400 C5 C 0.010852660 1.164246580 0.958470550 C6 C -0.005607920 1.182729590 0.933422100 C7 C 0.035649930 1.144008170 0.859444930 C8 C 0.182632690 0.999170860 0.718734940 C9 C 0.161876070 1.017257240 0.781640270 C10 C 0.196042270 0.981989140 0.777937570 C11 C 0.252214280 0.927334150 0.711694180 C12 C 0.273394710 0.908840900 0.648160280 C13 C 0.235722360 0.947565580 0.654884180 C14 C 0.119772090 0.927316560 0.724272480 C15 C 0.129338360 0.973286310 0.672809500 C16 C 0.116949350 0.883656530 0.654245530 C17 C 0.094565930 0.744709570 0.685940470 C18 C 0.084830090 0.697706150 0.737772160 C19 C 0.098572510 0.796164300 0.755516140 C20 C 0.157137810 1.164299850 0.686073450 C21 C 0.152216740 1.118401440 0.649420810 C22 C 0.168093700 1.208073640 0.601959310 C23 C 0.189503960 1.346995710 0.588881990 C24 C 0.194578200 1.393925160 0.625572570 C25 C 0.177286620 1.295422210 0.675044440 C26 C 0.215360140 1.528695970 0.612524360 C27 C 0.232771690 1.628192280 0.563494980 C28 C 0.206179410 1.442111400 0.541432660 C29 C 0.063140550 0.562917200 0.768145350 C30 C 0.049206020 0.463473440 0.751162930 C31 C 0.081285630 0.649634640 0.669116730 C32 C -0.059158970 1.235715750 0.979976980 C33 C -0.100782420 1.274819340 1.053763040 C34 C -0.028967970 1.201629960 1.029585780 C35 C 0.327866720 0.855834210 0.584267780 C36 C 0.365966400 0.816716690 0.576542390 C37 C 0.288603930 0.889927650 0.704889210 H1 H 0.077053950 1.097042800 0.931163170 H2 H 0.024122290 1.157077330 0.839816960 H3 H 0.181466160 0.994566830 0.824409400 H4 H 0.250787830 0.934494180 0.608065950 H5 H 0.123741920 0.915620950 0.615732280 H6 H 0.091587700 0.762961390 0.794072290 H7 H 0.164816210 1.176164280 0.573741160 H8 H 0.180776790 1.328575320 0.702890920 H9 H 0.087180560 0.675709300 0.631071610 H10 H 0.055739510 0.526884860 0.806773390 H11 H 0.219307170 1.564675240 0.639550350 H12 H 0.203849880 1.416089790 0.511795770 H13 H 0.238270860 1.641137880 0.495336160 H14 H 0.050673440 0.450629160 0.687125870 H15 H 0.367599880 0.811635310 0.637408850 H16 H 0.276357560 0.900174860 0.749428430 H17 H 0.344044540 0.841657160 0.536665890 H18 H -0.109469420 1.279874560 1.125182220 H19 H -0.020331220 1.191380340 1.052773310 H20 H -0.071836760 1.249890140 0.961878390 N1 N 0.060285200 0.519572730 0.699759390 N2 N 0.226160930 1.572153920 0.530176970 N3 N -0.080569170 1.252763060 1.073172830 N4 N 0.341236840 0.838782280 0.641902990 O1 O 0.251614510 1.749040860 0.547802130 O2 O 0.029956340 0.342631810 0.774414050 O3 O -0.149011650 1.322339110 1.099502890 O4 O 0.414591240 0.769179330 0.523255960 #END data_SH1_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 44.3989 _cell_length_b 13.2989 _cell_length_c 41.9524 _cell_angle_alpha 90.0 _cell_angle_beta 161.1158 _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 0.387913220 1.293696460 0.284889720 C2 C 0.447846830 1.300704430 0.314735870 C3 C 0.415210720 1.381316680 0.261853420 C4 C 0.458952250 1.400767610 0.277410830 C5 C 0.536872200 1.341075630 0.346052610 C6 C 0.570113030 1.259818960 0.399549350 C7 C 0.521626530 1.242401280 0.380513290 C8 C 0.317573810 1.378908020 0.209321430 C9 C 0.335444160 1.429207780 0.197309520 C10 C 0.280631870 1.507832300 0.133122440 C11 C 0.205827200 1.539845260 0.078190210 C12 C 0.187424300 1.489578380 0.089894960 C13 C 0.247179970 1.407150310 0.158437190 C14 C 0.342103480 1.190474760 0.243443880 C15 C 0.369311720 1.147142940 0.300864220 C16 C 0.336263200 1.054886640 0.276533320 C17 C 0.274850020 1.001778860 0.194239620 C18 C 0.247158420 1.044924240 0.136103900 C19 C 0.283914380 1.142312910 0.164791590 C20 C 0.444154260 1.304695420 0.372081700 C21 C 0.431803720 1.217082470 0.379635930 C22 C 0.475971360 1.211238150 0.452636110 C23 C 0.534231070 1.292033000 0.521184440 C24 C 0.546989850 1.380450060 0.514037660 C25 C 0.498911630 1.382934820 0.435800020 C26 C 0.603577440 1.458271830 0.580814200 C27 C 0.651987220 1.457147850 0.659153500 C28 C 0.580606770 1.290098510 0.596500970 C29 C 0.187641210 0.992863160 0.056542120 C30 C 0.150364680 0.895881350 0.026881870 C31 C 0.239298270 0.908215670 0.166300580 C32 C 0.645631110 1.202455570 0.465855510 C33 C 0.694758370 1.218656410 0.485767520 C34 C 0.583739420 1.357424430 0.364662110 C35 C 0.114802920 1.521186070 0.036342430 C36 C 0.054602230 1.603051940 -0.032202090 C37 C 0.148175210 1.618960280 0.012231590 H1 H 0.435801220 1.460877930 0.238627230 H2 H 0.545442080 1.182126210 0.419738660 H3 H 0.292598570 1.546869850 0.122757370 H4 H 0.234500190 1.368763180 0.168126660 H5 H 0.355644240 1.020691460 0.318474880 H6 H 0.264031850 1.175663650 0.122300160 H7 H 0.467845830 1.146259190 0.459905200 H8 H 0.507593630 1.448279870 0.429322200 H9 H 0.256218040 0.870482260 0.205392250 H10 H 0.166594770 1.024306000 0.012785190 H11 H 0.613546200 1.524414330 0.576149970 H12 H 0.575101020 1.227244850 0.607318930 H13 H 0.668699150 1.365113920 0.714900750 H14 H 0.155942380 0.791456350 0.068612640 H15 H 0.036434730 1.705492900 -0.086624890 H16 H 0.156821590 1.660637190 -0.001108660 H17 H 0.100510660 1.484288500 0.044503540 H18 H 0.690749580 1.312601180 0.442801760 H19 H 0.563743850 1.416299620 0.328146710 H20 H 0.670931900 1.141803350 0.506057500 N1 N 0.181645140 0.859960760 0.088547120 N2 N 0.634985600 1.367171120 0.659952480 N3 N 0.656835020 1.300093870 0.429628110 N4 N 0.078325470 1.647479290 -0.038459220 O1 O 0.703403440 1.520988510 0.721977490 O2 O 0.097690140 0.843253230 -0.041496210 O3 O 0.761807180 1.173158770 0.542284810 O4 O -0.011185030 1.637321510 -0.083166460 #END data_SH1_00545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.9632 _cell_length_b 8.7252 _cell_length_c 24.4756 _cell_angle_alpha 90.0 _cell_angle_beta 70.7936 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768030510 0.958782190 0.158782750 C2 C 0.715121140 0.833586760 0.163518970 C3 C 0.668200510 0.881758060 0.134911130 C4 C 0.616714910 0.786984330 0.133950800 C5 C 0.609617820 0.640504890 0.161326470 C6 C 0.656652080 0.591242820 0.190201050 C7 C 0.710019850 0.695322630 0.189984720 C8 C 0.746310310 1.083575890 0.124419360 C9 C 0.687301160 1.034830330 0.110965760 C10 C 0.659417690 1.129183630 0.080418090 C11 C 0.688901280 1.275790370 0.061938800 C12 C 0.748293760 1.325625070 0.075321340 C13 C 0.775727810 1.221975760 0.107614490 C14 C 0.769901590 1.014275780 0.217693750 C15 C 0.836602160 0.993039320 0.221635120 C16 C 0.849464950 1.035059380 0.270757630 C17 C 0.796715820 1.099903120 0.318007950 C18 C 0.729460190 1.121629130 0.314349710 C19 C 0.718518400 1.075471150 0.261661930 C20 C 0.840789820 0.903647430 0.129498310 C21 C 0.880008980 0.925292480 0.167630830 C22 C 0.946504730 0.883601430 0.150028510 C23 C 0.976866270 0.818695370 0.093880960 C24 C 0.937709200 0.796570620 0.055265560 C25 C 0.867860160 0.842398200 0.075863250 C26 C 0.967603720 0.733590900 0.000977900 C27 C 1.037029220 0.687286720 -0.020271340 C28 C 1.043930530 0.774432920 0.073843680 C29 C 0.678735020 1.184543040 0.360358990 C30 C 0.688661250 1.231148140 0.413131770 C31 C 0.806903860 1.144485820 0.368729240 C32 C 0.649319510 0.449154850 0.216586340 C33 C 0.596537320 0.344038820 0.217253440 C34 C 0.558464830 0.540014120 0.161686930 C35 C 0.776454540 1.467833680 0.057215120 C36 C 0.749866810 1.572531380 0.025045150 C37 C 0.662785730 1.375880040 0.030913420 H1 H 0.580804200 0.820461360 0.112755470 H2 H 0.745573020 0.660520710 0.211304320 H3 H 0.615103380 1.095274950 0.069757200 H4 H 0.820009040 1.257197980 0.117993930 H5 H 0.899126660 1.020301140 0.274805720 H6 H 0.668678380 1.090798000 0.258156030 H7 H 0.977060040 0.898662740 0.177846830 H8 H 0.837877140 0.826772170 0.047654580 H9 H 0.855378060 1.132490750 0.375192220 H10 H 0.628503390 1.201211850 0.358077810 H11 H 0.938910520 0.716631620 -0.028098420 H12 H 1.076815320 0.786738010 0.099701500 H13 H 1.120330760 0.681540840 0.006504370 H14 H 0.764266840 1.237506640 0.449482050 H15 H 0.672092140 1.585699190 -0.008622700 H16 H 0.618669970 1.348181420 0.019061060 H17 H 0.820659560 1.506029400 0.066948370 H18 H 0.515373050 0.330037430 0.187833290 H19 H 0.521209230 0.567280750 0.141235030 H20 H 0.684051470 0.411378840 0.238194180 N1 N 0.756354410 1.205183990 0.412488870 N2 N 1.071172750 0.713653860 0.020824220 N3 N 0.552994210 0.402915080 0.187781580 N4 N 0.691562630 1.513108330 0.014077930 O1 O 1.068636130 0.630828500 -0.067040270 O2 O 0.647977800 1.287544680 0.456298560 O3 O 0.585162940 0.216603220 0.239002600 O4 O 0.770309140 1.700015610 0.006908400 #END data_SH1_00546 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.925 _cell_length_b 16.748 _cell_length_c 24.6911 _cell_angle_alpha 90.0 _cell_angle_beta 61.4902 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445451150 0.781590970 0.563662630 C2 C 0.370872910 0.835373490 0.593055860 C3 C 0.376907410 0.897991130 0.550802440 C4 C 0.316602080 0.952861610 0.567800190 C5 C 0.247809260 0.947917850 0.627410380 C6 C 0.241317590 0.885057610 0.670181330 C7 C 0.306473520 0.828729600 0.650048430 C8 C 0.494711000 0.820184930 0.500118850 C9 C 0.452734970 0.888687720 0.493892480 C10 C 0.486117720 0.932060680 0.440574300 C11 C 0.562511280 0.909293960 0.391214440 C12 C 0.605110410 0.840418490 0.397150400 C13 C 0.567364380 0.796729780 0.454258800 C14 C 0.490716060 0.777232830 0.601140360 C15 C 0.496002030 0.695455060 0.617497500 C16 C 0.534120320 0.677985780 0.651103620 C17 C 0.568588170 0.740890690 0.669876420 C18 C 0.563506490 0.823338710 0.653579200 C19 C 0.522708990 0.838580680 0.618132410 C20 C 0.425482690 0.693568650 0.560345720 C21 C 0.456054800 0.644224710 0.592519510 C22 C 0.444813410 0.563455290 0.595266070 C23 C 0.402777540 0.528266950 0.566225800 C24 C 0.371839170 0.577552120 0.533759880 C25 C 0.385276720 0.662322350 0.532195880 C26 C 0.331202870 0.542868470 0.505799100 C27 C 0.317243980 0.458638510 0.506868260 C28 C 0.389668890 0.446884590 0.567566570 C29 C 0.597097110 0.883810820 0.671988610 C30 C 0.637917960 0.869807830 0.707281280 C31 C 0.607860490 0.726641640 0.703923850 C32 C 0.174438670 0.880816230 0.727805880 C33 C 0.109011380 0.936321540 0.748656350 C34 C 0.185026990 1.001839500 0.647023440 C35 C 0.679062680 0.818878240 0.349063820 C36 C 0.717569690 0.861617000 0.291896760 C37 C 0.599090250 0.951015340 0.336248150 H1 H 0.319683600 1.000468070 0.536917490 H2 H 0.302669150 0.781442350 0.681329680 H3 H 0.455817500 0.983757530 0.434739230 H4 H 0.598249620 0.745196760 0.459517040 H5 H 0.538905840 0.617058660 0.663985570 H6 H 0.518325580 0.899705880 0.605558570 H7 H 0.467181960 0.525078320 0.619141980 H8 H 0.362639350 0.700014170 0.508187730 H9 H 0.614466100 0.667084270 0.718075440 H10 H 0.593653900 0.945374300 0.660097600 H11 H 0.307932140 0.579010440 0.481518600 H12 H 0.410605470 0.405724270 0.590696110 H13 H 0.340577700 0.355735070 0.541072130 H14 H 0.668381680 0.775994200 0.745890170 H15 H 0.697345950 0.959159220 0.250483170 H16 H 0.571674830 1.003047470 0.327847390 H17 H 0.711269430 0.767718640 0.353008270 H18 H 0.075328240 1.035514560 0.717341820 H19 H 0.184839750 1.050529320 0.618186520 H20 H 0.169010040 0.834266870 0.759987750 N1 N 0.639728930 0.786977360 0.720954500 N2 N 0.349914180 0.415402520 0.539853210 N3 N 0.121035870 0.995760500 0.703360060 N4 N 0.670991970 0.928245390 0.290581460 O1 O 0.282430220 0.421594340 0.483999470 O2 O 0.669646230 0.918085870 0.726000850 O3 O 0.047411660 0.938459430 0.798127430 O4 O 0.782249170 0.848253500 0.246586090 #END data_SH1_00547 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 40.8394 _cell_length_b 8.6339 _cell_length_c 24.45 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129257950 0.198309530 0.774013050 C2 C 0.103363150 0.072767470 0.764074900 C3 C 0.080632660 0.122068830 0.722272630 C4 C 0.055474350 0.027202130 0.707002040 C5 C 0.051810880 -0.120494690 0.732556810 C6 C 0.074594980 -0.170898370 0.774658870 C7 C 0.100681570 -0.066669500 0.789269290 C8 C 0.118885900 0.324551830 0.733425250 C9 C 0.090138950 0.276240250 0.703502160 C10 C 0.076727250 0.371858580 0.665038720 C11 C 0.091269640 0.519352260 0.654649310 C12 C 0.120204480 0.568757130 0.684607450 C13 C 0.133384180 0.463765590 0.724701100 C14 C 0.130374610 0.254782000 0.833457030 C15 C 0.162707750 0.232169610 0.856073420 C16 C 0.169115410 0.274761040 0.908804770 C17 C 0.143724840 0.341564500 0.941294060 C18 C 0.111123780 0.364683470 0.918805450 C19 C 0.105634180 0.317850660 0.863046100 C20 C 0.164408460 0.141093410 0.765094700 C21 C 0.183547600 0.162548860 0.814213480 C22 C 0.215704720 0.119113720 0.815225470 C23 C 0.230215960 0.052579050 0.767569620 C24 C 0.211105180 0.030634250 0.717985260 C25 C 0.177333990 0.078330600 0.719030260 C26 C 0.225396710 -0.033932020 0.672058870 C27 C 0.258960340 -0.082107200 0.670243630 C28 C 0.262639790 0.006517700 0.766305470 C29 C 0.086709480 0.429491940 0.950620130 C30 C 0.091707270 0.476795160 1.006180180 C31 C 0.148842230 0.386804500 0.994875570 C32 C 0.070823530 -0.314160510 0.799152310 C33 C 0.045020000 -0.419443590 0.785157840 C34 C 0.026805840 -0.221134900 0.718706680 C35 C 0.134097610 0.711832520 0.674225680 C36 C 0.121330720 0.817869400 0.634491020 C37 C 0.078725470 0.620732560 0.616196730 H1 H 0.038072600 0.061513450 0.675712230 H2 H 0.117907630 -0.102312410 0.820584760 H3 H 0.055143000 0.338300160 0.642006600 H4 H 0.154954290 0.498649910 0.747441010 H5 H 0.193192900 0.258997540 0.926757470 H6 H 0.081472190 0.334195860 0.845585770 H7 H 0.230609130 0.133994610 0.851602800 H8 H 0.162705520 0.062866070 0.682422720 H9 H 0.172352960 0.373871820 1.014911040 H10 H 0.062362170 0.447209050 0.934275060 H11 H 0.211390090 -0.050772960 0.634944670 H12 H 0.278665910 0.018557870 0.801374200 H13 H 0.299418610 -0.089194020 0.720345800 H14 H 0.128470830 0.482145940 1.063703640 H15 H 0.083555400 0.832308380 0.579028220 H16 H 0.057246830 0.593437420 0.592021690 H17 H 0.155635020 0.749718310 0.696294670 H18 H 0.005557700 -0.432368970 0.733024380 H19 H 0.008741430 -0.193070160 0.687790700 H20 H 0.087646170 -0.352792190 0.830529440 N1 N 0.124505050 0.449354460 1.024489460 N2 N 0.275650700 -0.055768570 0.720904900 N3 N 0.023946490 -0.359390690 0.743425230 N4 N 0.092910700 0.758773550 0.607263890 O1 O 0.274108400 -0.140059040 0.632316560 O2 O 0.072148390 0.534819210 1.037963410 O3 O 0.039305880 -0.547861250 0.803866630 O4 O 0.131451490 0.946201880 0.621934000 #END data_SH1_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 _cell_length_a 25.1107 _cell_length_b 8.6573 _cell_length_c 38.2091 _cell_angle_alpha 90.0 _cell_angle_beta 141.0145 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326416620 1.298223460 0.680424480 C2 C 0.265274280 1.172533180 0.636497060 C3 C 0.178663080 1.221409790 0.597244150 C4 C 0.113668070 1.126339180 0.554453320 C5 C 0.131866040 0.978838840 0.548815140 C6 C 0.218881900 0.928868060 0.588162170 C7 C 0.285056590 1.033310390 0.632499760 C8 C 0.265472100 1.424076730 0.662064000 C9 C 0.178783960 1.375442300 0.612897320 C10 C 0.113939470 1.470689750 0.589446310 C11 C 0.132372810 1.618131010 0.613777700 C12 C 0.219467700 1.667858190 0.663262970 C13 C 0.285476410 1.563237460 0.686363470 C14 C 0.387549900 1.241934210 0.740107820 C15 C 0.474164550 1.263531060 0.773241250 C16 C 0.539150350 1.220888970 0.827952020 C17 C 0.520936830 1.155077070 0.852077100 C18 C 0.433916860 1.133002530 0.818985600 C19 C 0.367752800 1.179814630 0.761550270 C20 C 0.387370520 1.354322250 0.683021590 C21 C 0.474054890 1.332344950 0.738284910 C22 C 0.538907480 1.374722200 0.749805290 C23 C 0.520487620 1.440637730 0.706996820 C24 C 0.433398140 1.463108750 0.651278900 C25 C 0.367379410 1.416570980 0.641287630 C26 C 0.416256130 1.527031340 0.610120520 C27 C 0.481099360 1.574028900 0.619273030 C28 C 0.583613880 1.485563570 0.716326910 C29 C 0.416973170 1.069170930 0.842758650 C30 C 0.481963210 1.021879880 0.899831920 C31 C 0.584203340 1.109892770 0.907220670 C32 C 0.235809260 0.785779050 0.582326250 C33 C 0.170808090 0.680282000 0.538482780 C34 C 0.068588820 0.877991160 0.506321120 C35 C 0.236623790 1.810890570 0.686492920 C36 C 0.171789510 1.916557060 0.664098750 C37 C 0.069256000 1.719141510 0.591792100 H1 H 0.048070940 1.160330230 0.524418170 H2 H 0.350331570 0.997998000 0.662233600 H3 H 0.048288460 1.436886520 0.552517040 H4 H 0.350808460 1.598360060 0.723264690 H5 H 0.604750730 1.235885350 0.853732560 H6 H 0.302472670 1.164215310 0.736230820 H7 H 0.604555240 1.359429730 0.790971740 H8 H 0.302051370 1.432474080 0.599985400 H9 H 0.650742650 1.122109970 0.934896900 H10 H 0.352430390 1.052255560 0.818496140 H11 H 0.351660650 1.544250360 0.568512100 H12 H 0.650191890 1.473046640 0.756551800 H13 H 0.611088580 1.579808630 0.682477140 H14 H 0.611971750 1.015522280 0.969249340 H15 H 0.041801160 1.930398350 0.599167090 H16 H 0.002675780 1.691576460 0.555024730 H17 H 0.301223030 1.849013550 0.723322410 H18 H 0.040796630 0.666787970 0.470771040 H19 H 0.002052590 0.905739110 0.475174190 H20 H 0.300347270 0.747473830 0.611382110 N1 N 0.565231520 1.048302170 0.928822090 N2 N 0.564450310 1.547246580 0.675274310 N3 N 0.087545430 0.739918780 0.502026790 N4 N 0.088433020 1.857154570 0.615544830 O1 O 0.473586310 1.631322790 0.586375440 O2 O 0.474629030 0.964595270 0.925152750 O3 O 0.178130450 0.551993400 0.529239790 O4 O 0.179313920 2.044805520 0.680920570 #END data_SH1_00549 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4987 _cell_length_b 8.6235 _cell_length_c 74.4546 _cell_angle_alpha 90.0 _cell_angle_beta 156.0933 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756554260 0.208099430 0.419374050 C2 C 1.003863780 0.263285360 0.467666370 C3 C 1.013781170 0.242872550 0.488557370 C4 C 1.218846060 0.284801310 0.531820490 C5 C 1.422589900 0.348730550 0.556162410 C6 C 1.413932840 0.369610030 0.535356220 C7 C 1.193695100 0.323586530 0.489709450 C8 C 0.626326310 0.154004010 0.414921560 C9 C 0.782609150 0.175946440 0.456260970 C10 C 0.702050390 0.135179010 0.459620120 C11 C 0.463167120 0.070942570 0.422122960 C12 C 0.304852240 0.048522700 0.380408300 C13 C 0.398332520 0.093364010 0.378590630 C14 C 0.616464960 0.334595060 0.385969920 C15 C 0.565111880 0.284596330 0.359325440 C16 C 0.441198250 0.380148460 0.327331220 C17 C 0.363039890 0.529244310 0.320428620 C18 C 0.414058090 0.580346460 0.347116940 C19 C 0.545192990 0.475352350 0.380390540 C20 C 0.779626220 0.080510800 0.408947250 C21 C 0.665028920 0.129013900 0.373396300 C22 C 0.664575430 0.032335050 0.358787890 C23 C 0.777777440 -0.116453820 0.378832820 C24 C 0.893467870 -0.166061750 0.414628300 C25 C 0.888938850 -0.059922720 0.428797840 C26 C 1.002613210 -0.310395240 0.433816330 C27 C 1.008966370 -0.417579720 0.420166850 C28 C 0.782760660 -0.218928640 0.365375820 C29 C 0.337531060 0.724965720 0.340158880 C30 C 0.206858010 0.831036330 0.307213490 C31 C 0.236990000 0.630623160 0.288519730 C32 C 1.612260380 0.431647190 0.559228250 C33 C 1.832942800 0.478123810 0.604672780 C34 C 1.634645900 0.393167850 0.600014530 C35 C 0.073826170 -0.013796030 0.344295580 C36 C -0.022356970 -0.059099440 0.345471450 C37 C 0.372301310 0.027655910 0.423654260 H1 H 1.230895730 0.270657470 0.548276320 H2 H 1.183952420 0.338298000 0.473648220 H3 H 0.815867390 0.150478380 0.490293750 H4 H 0.282837190 0.077498020 0.347754550 H5 H 0.400351160 0.345344080 0.306876580 H6 H 0.584897210 0.511492470 0.400612670 H7 H 0.579749530 0.066011570 0.332140120 H8 H 0.974291070 -0.094950620 0.455447910 H9 H 0.191175560 0.602114400 0.267156220 H10 H 0.374553820 0.764113940 0.359838720 H11 H 1.089231430 -0.348443280 0.460480070 H12 H 0.701108410 -0.191562160 0.338965540 H13 H 0.893407790 -0.432489460 0.374768600 H14 H 0.073444640 0.843711420 0.259301020 H15 H 0.081780390 -0.063864750 0.389283970 H16 H 0.477631200 0.040267630 0.453352430 H17 H -0.045458550 -0.030963090 0.313095600 H18 H 1.978113020 0.485231580 0.654218270 H19 H 1.656965850 0.381743730 0.618115480 H20 H 1.607710170 0.447669240 0.544057800 N1 N 0.165662700 0.770194840 0.282747490 N2 N 0.890592640 -0.358174620 0.384832590 N3 N 1.823506790 0.453000710 0.622108080 N4 N 0.146864710 -0.032502720 0.387866620 O1 O 1.099316420 -0.547062870 0.434553120 O2 O 0.130765830 0.960654510 0.298161360 O3 O 2.018316460 0.533811290 0.628899830 O4 O -0.221968070 -0.114892250 0.315913190 #END data_SH1_00550 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.4562 _cell_length_b 15.2435 _cell_length_c 38.0024 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216619150 0.508305600 0.125598790 C2 C 0.320310930 0.470313550 0.118635470 C3 C 0.362635930 0.508935480 0.087316420 C4 C 0.455098150 0.484246060 0.076268510 C5 C 0.509424760 0.420221930 0.095819370 C6 C 0.467303890 0.381068460 0.127367700 C7 C 0.369647480 0.409324670 0.137895830 C8 C 0.204256910 0.572738680 0.094912730 C9 C 0.291575210 0.571658070 0.072791450 C10 C 0.296238570 0.624467960 0.043798230 C11 C 0.214504430 0.680549340 0.035541310 C12 C 0.126377410 0.681986850 0.057684380 C13 C 0.125153680 0.625102920 0.087919890 C14 C 0.134923550 0.438240600 0.127044470 C15 C 0.084112590 0.441482560 0.160512100 C16 C 0.008301520 0.384402610 0.167385250 C17 C -0.020275430 0.321745290 0.141351510 C18 C 0.030521370 0.318101370 0.107606600 C19 C 0.109899600 0.379660950 0.101667860 C20 C 0.207006350 0.551923070 0.161808320 C21 C 0.128253690 0.511092150 0.181799770 C22 C 0.106982770 0.540017230 0.214976540 C23 C 0.162936710 0.610629570 0.229707250 C24 C 0.242304200 0.652044760 0.209742210 C25 C 0.261758790 0.619150380 0.174907480 C26 C 0.296048560 0.720378430 0.224257840 C27 C 0.277778730 0.753997350 0.258876470 C28 C 0.144620300 0.642521360 0.263152650 C29 C 0.002253890 0.257168000 0.082575040 C30 C -0.076541470 0.195383520 0.088007380 C31 C -0.096464710 0.262445320 0.146893130 C32 C 0.520541760 0.319111740 0.146107080 C33 C 0.617801910 0.290170350 0.136039080 C34 C 0.603253740 0.392803090 0.085843870 C35 C 0.047637000 0.736551420 0.049452770 C36 C 0.047497550 0.793606510 0.019479650 C37 C 0.215218290 0.735333340 0.006535530 H1 H 0.488547930 0.512263890 0.052834150 H2 H 0.337053430 0.380841300 0.161357900 H3 H 0.360972620 0.624884160 0.026759380 H4 H 0.060048370 0.625291920 0.104734870 H5 H -0.031045360 0.385486240 0.192314230 H6 H 0.148635390 0.377906500 0.076656170 H7 H 0.048207370 0.510461860 0.230535270 H8 H 0.320666340 0.649243480 0.159629350 H9 H -0.138306640 0.260508820 0.171245780 H10 H 0.039571150 0.253910340 0.057374120 H11 H 0.355273070 0.751656510 0.209621660 H12 H 0.086941100 0.615580270 0.279863860 H13 H 0.184523380 0.731960360 0.300871250 H14 H -0.177668770 0.161021490 0.126215710 H15 H 0.138433290 0.827322700 -0.021901180 H16 H 0.277765390 0.738486940 -0.011382580 H17 H -0.018299430 0.738122460 0.065759180 H18 H 0.721352040 0.312757180 0.097236280 H19 H 0.640284180 0.418481100 0.062710630 H20 H 0.489876480 0.289567330 0.169624220 N1 N -0.121778860 0.204216280 0.121930780 N2 N 0.198441390 0.709025490 0.276350140 N3 N 0.652664160 0.332453400 0.104735700 N4 N 0.137278360 0.787417090 -0.000598260 O1 O 0.320097090 0.813562710 0.274316400 O2 O -0.107746900 0.139030140 0.067990310 O3 O 0.671417950 0.236321380 0.150420750 O4 O -0.017226700 0.844225650 0.009674290 #END data_SH1_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 19.7869 _cell_length_b 17.7132 _cell_length_c 35.4183 _cell_angle_alpha 90.0 _cell_angle_beta 139.9091 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398620300 0.736598660 0.945558780 C2 C 0.369137680 0.820245380 0.936511010 C3 C 0.438566620 0.857742670 0.992422950 C4 C 0.426108030 0.932901650 0.994479140 C5 C 0.344270890 0.973995910 0.941171650 C6 C 0.274094770 0.936634130 0.884735440 C7 C 0.290529670 0.857385990 0.884955720 C8 C 0.492289380 0.730338880 1.012603000 C9 C 0.513980940 0.802691290 1.039016620 C10 C 0.594702680 0.809831100 1.098641320 C11 C 0.657271480 0.745515740 1.134546940 C12 C 0.635901450 0.672514900 1.108271420 C13 C 0.549971650 0.667977710 1.045257420 C14 C 0.308278780 0.682991400 0.916940590 C15 C 0.285268980 0.633879270 0.875606140 C16 C 0.207053980 0.581456250 0.845046320 C17 C 0.148420030 0.575555540 0.854215540 C18 C 0.171142090 0.624791760 0.895749340 C19 C 0.254302060 0.679073960 0.926832260 C20 C 0.424766060 0.712833490 0.916169590 C21 C 0.356595570 0.652154380 0.875132350 C22 C 0.366505960 0.622311950 0.843984520 C23 C 0.444425450 0.651412660 0.852234910 C24 C 0.513317730 0.712476780 0.893461950 C25 C 0.499698030 0.741943790 0.925202280 C26 C 0.588513650 0.740252680 0.901114520 C27 C 0.603231890 0.711658810 0.869925710 C28 C 0.457896840 0.623356670 0.821878450 C29 C 0.113888490 0.618605090 0.904302890 C30 C 0.030854200 0.564946870 0.873777880 C31 C 0.068456220 0.523529260 0.824501840 C32 C 0.195082680 0.976955730 0.833369180 C33 C 0.177512960 1.055833850 0.832273510 C34 C 0.328075030 1.050122030 0.940665350 C35 C 0.696983520 0.610586720 1.143446300 C36 C 0.782808030 0.614004520 1.206220180 C37 C 0.739909660 0.749502360 1.195097250 H1 H 0.477208190 0.962381020 1.035908880 H2 H 0.238954030 0.828585790 0.843277070 H3 H 0.612615020 0.863545090 1.119561930 H4 H 0.532872240 0.613993970 1.024888410 H5 H 0.188221340 0.543903910 0.813748600 H6 H 0.272349390 0.716271940 0.957978440 H7 H 0.316278830 0.576716160 0.812895810 H8 H 0.550380050 0.787487330 0.956140050 H9 H 0.046245930 0.484638910 0.792783280 H10 H 0.130173830 0.654973670 0.935115900 H11 H 0.640185220 0.785692590 0.931688080 H12 H 0.410063550 0.577913870 0.790322600 H13 H 0.541142740 0.630936050 0.808080710 H14 H -0.043858280 0.480952020 0.812040830 H15 H 0.857842420 0.691517800 1.272111720 H16 H 0.761362540 0.801574600 1.218350570 H17 H 0.681740440 0.555998480 1.124333050 H18 H 0.239166020 1.143119200 0.889896410 H19 H 0.376609650 1.082425910 0.980649710 H20 H 0.142426530 0.949690100 0.791134450 N1 N 0.014588570 0.519222060 0.834000870 N2 N 0.531833360 0.651820810 0.830508460 N3 N 0.250457210 1.087367780 0.889854390 N4 N 0.797471480 0.688084130 1.227792460 O1 O 0.666520010 0.731588260 0.873050990 O2 O -0.024632600 0.554433090 0.877702110 O3 O 0.110799880 1.096969590 0.789946880 O4 O 0.841700050 0.563458850 1.241490930 #END data_SH1_00552 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2456 _cell_length_b 13.5505 _cell_length_c 24.3471 _cell_angle_alpha 90.0 _cell_angle_beta 74.1828 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462124200 0.124101710 0.692468270 C2 C 0.368138400 0.189668690 0.691694620 C3 C 0.298785380 0.199361620 0.748612380 C4 C 0.209707150 0.254924150 0.757643340 C5 C 0.185700380 0.303175560 0.710602100 C6 C 0.255135580 0.293759070 0.653196750 C7 C 0.347983400 0.234395720 0.645955880 C8 C 0.439029940 0.097391380 0.755901320 C9 C 0.342197910 0.142862680 0.787928950 C10 C 0.306761410 0.128620170 0.845537420 C11 C 0.365889560 0.068699920 0.873776540 C12 C 0.463418570 0.022697330 0.841819750 C13 C 0.497333430 0.039993430 0.781218670 C14 C 0.473130320 0.033690000 0.653381420 C15 C 0.574634590 0.033666190 0.611896610 C16 C 0.600917820 -0.040691130 0.572702070 C17 C 0.527633760 -0.118118820 0.573026270 C18 C 0.425329770 -0.118586550 0.614654730 C19 C 0.401457780 -0.038564520 0.655023850 C20 C 0.568195150 0.175679650 0.668887610 C21 C 0.632844830 0.120613280 0.621390160 C22 C 0.731051670 0.153686460 0.593923100 C23 C 0.769218980 0.242750230 0.612414690 C24 C 0.704596690 0.298562520 0.660188130 C25 C 0.601732160 0.260568450 0.687685450 C26 C 0.742312920 0.384736120 0.677748500 C27 C 0.844444650 0.423700820 0.650916020 C28 C 0.867944960 0.279637350 0.586179320 C29 C 0.354938160 -0.193929310 0.614600060 C30 C 0.377283400 -0.274166370 0.574766260 C31 C 0.550093770 -0.195194780 0.534368960 C32 C 0.231145910 0.340787400 0.607935770 C33 C 0.139125570 0.400157930 0.614305490 C34 C 0.096641700 0.360294880 0.717276060 C35 C 0.520085170 -0.035190760 0.869586210 C36 C 0.487589890 -0.053247610 0.929852500 C37 C 0.333730050 0.051793220 0.931972320 H1 H 0.156329780 0.263373770 0.799977660 H2 H 0.400683290 0.226541620 0.603448360 H3 H 0.234280210 0.161948450 0.870566870 H4 H 0.569878340 0.006280020 0.756690350 H5 H 0.676646150 -0.042416450 0.541094790 H6 H 0.325533290 -0.037681030 0.686382590 H7 H 0.781157470 0.113690830 0.558137670 H8 H 0.552440550 0.301204610 0.723392760 H9 H 0.624361200 -0.200748230 0.501900340 H10 H 0.278593510 -0.194978370 0.645402730 H11 H 0.694851040 0.426834630 0.713258070 H12 H 0.921303340 0.242873810 0.550295720 H13 H 0.974237530 0.390105690 0.584998560 H14 H 0.496764740 -0.323225030 0.507183660 H15 H 0.366770480 -0.016896830 1.000062180 H16 H 0.262106590 0.083118660 0.959074060 H17 H 0.592771800 -0.069766420 0.846200490 H18 H 0.010601620 0.446539350 0.677538480 H19 H 0.040609060 0.371333810 0.758495870 H20 H 0.282296520 0.334262380 0.565041320 N1 N 0.479655610 -0.267060550 0.535661860 N2 N 0.901822400 0.363622510 0.604469720 N3 N 0.076010610 0.404842300 0.672256450 N4 N 0.390925080 -0.004897910 0.957418950 O1 O 0.885795160 0.498473260 0.662625750 O2 O 0.321692280 -0.344207570 0.570673840 O3 O 0.110084670 0.444832240 0.577753920 O4 O 0.530857280 -0.102656230 0.958780160 #END data_SH1_00553 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.4062 _cell_length_b 13.3117 _cell_length_c 14.4 _cell_angle_alpha 110.0274 _cell_angle_beta 93.9762 _cell_angle_gamma 100.0131 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.205286750 0.717584890 0.346427750 C2 C 0.157872510 0.814855140 0.357150170 C3 C 0.228701450 0.911426940 0.369495950 C4 C 0.201739520 1.007827480 0.380418780 C5 C 0.103415150 1.012464730 0.379561690 C6 C 0.031726760 0.915598400 0.367164950 C7 C 0.063822770 0.816057860 0.355937940 C8 C 0.310745380 0.768926490 0.353971810 C9 C 0.322309930 0.883301880 0.367543100 C10 C 0.411005560 0.944949930 0.376049250 C11 C 0.491914420 0.895726570 0.371439030 C12 C 0.480821840 0.780657640 0.357794210 C13 C 0.385879020 0.719296260 0.349242150 C14 C 0.184960590 0.666599780 0.425572140 C15 C 0.140342470 0.552096780 0.378378890 C16 C 0.116040420 0.490724460 0.435457530 C17 C 0.134989360 0.540355520 0.541708150 C18 C 0.179882410 0.655553690 0.589729370 C19 C 0.204083640 0.716618650 0.526252840 C20 C 0.167545630 0.619960960 0.249004880 C21 C 0.129675410 0.523538920 0.270260610 C22 C 0.092189260 0.426879510 0.193751120 C23 C 0.090691900 0.421831420 0.092983860 C24 C 0.128680670 0.518541810 0.071019410 C25 C 0.167386120 0.618361160 0.154277490 C26 C 0.126871190 0.512763920 -0.026840090 C27 C 0.088644890 0.414181850 -0.110659350 C28 C 0.053607110 0.326204750 0.012684980 C29 C 0.197925520 0.702814700 0.692689060 C30 C 0.174348800 0.643376530 0.757078910 C31 C 0.111925490 0.482144470 0.603092330 C32 C -0.063306850 0.920983000 0.366453230 C33 C -0.096598710 1.019287130 0.377523050 C34 C 0.072131130 1.107825100 0.390312710 C35 C 0.559651740 0.733788880 0.353421930 C36 C 0.654674510 0.793530880 0.361788060 C37 C 0.583295030 0.954224560 0.379615310 H1 H 0.253543460 1.081518430 0.389808190 H2 H 0.011364250 0.742997880 0.346605200 H3 H 0.421604510 1.031018760 0.386287190 H4 H 0.376235240 0.633376630 0.339038430 H5 H 0.082454150 0.404567640 0.401841600 H6 H 0.237601640 0.802633810 0.560747480 H7 H 0.063298700 0.353293720 0.207724540 H8 H 0.196043300 0.691307240 0.139324210 H9 H 0.078335280 0.396005970 0.573721080 H10 H 0.231315150 0.788485950 0.729175220 H11 H 0.154959820 0.584264560 -0.044003220 H12 H 0.023831870 0.250325800 0.022135590 H13 H 0.025795350 0.253431400 -0.139709590 H14 H 0.113440670 0.487681610 0.747220830 H15 H 0.724791830 0.949279890 0.381075360 H16 H 0.598134220 1.040293380 0.389925810 H17 H 0.552178430 0.648215870 0.343286420 H18 H -0.043094450 1.180028840 0.397153750 H19 H 0.120583670 1.183793160 0.399919550 H20 H -0.117234150 0.849364320 0.357271130 N1 N 0.130582080 0.530940360 0.702833870 N2 N 0.053107960 0.323822520 -0.081348670 N3 N -0.020817270 1.109827180 0.389229780 N4 N 0.658112910 0.905806780 0.375002400 O1 O 0.083278970 0.399438610 -0.199581770 O2 O 0.186766290 0.676194380 0.848221040 O3 O -0.178077930 1.033676220 0.378053710 O4 O 0.729090410 0.761075410 0.359052020 #END data_SH1_00554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.065 _cell_length_b 23.3391 _cell_length_c 13.3152 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.731616740 0.044911860 0.066325540 C2 C 0.735307230 0.085736660 0.156415260 C3 C 0.800054830 0.082168790 0.203484950 C4 C 0.814085990 0.115133850 0.285574610 C5 C 0.764486400 0.153003320 0.324401900 C6 C 0.699209450 0.156824600 0.277418030 C7 C 0.686929730 0.121198470 0.191120530 C8 C 0.801165990 0.017653230 0.066983210 C9 C 0.840383950 0.040481930 0.148718940 C10 C 0.904244090 0.021941970 0.163139030 C11 C 0.931865140 -0.020003140 0.097092330 C12 C 0.892689900 -0.043173460 0.014666580 C13 C 0.825672590 -0.022233680 0.002711830 C14 C 0.675055750 0.000961250 0.074560070 C15 C 0.630785510 0.005766930 -0.010604250 C16 C 0.576746400 -0.029560080 -0.018287500 C17 C 0.564372230 -0.071124680 0.058162680 C18 C 0.608715450 -0.076211080 0.144091150 C19 C 0.664937810 -0.037981720 0.148659440 C20 C 0.714931330 0.075311070 -0.032651600 C21 C 0.655201240 0.051295320 -0.076251980 C22 C 0.631326820 0.072223020 -0.165047570 C23 C 0.665691490 0.117841660 -0.214286360 C24 C 0.725838790 0.142225280 -0.170853770 C25 C 0.748938040 0.118653980 -0.077202860 C26 C 0.758734040 0.186402840 -0.219151990 C27 C 0.736503130 0.210418000 -0.312373380 C28 C 0.643756430 0.140673180 -0.304248780 C29 C 0.596280030 -0.116613940 0.217709540 C30 C 0.540592960 -0.155020270 0.214466170 C31 C 0.510461200 -0.107973470 0.054207020 C32 C 0.651528070 0.193635880 0.315628630 C33 C 0.662827270 0.229413470 0.401429670 C34 C 0.775971630 0.187332300 0.407269410 C35 C 0.919920820 -0.083778240 -0.048868430 C36 C 0.986508140 -0.105133640 -0.038157270 C37 C 0.996201010 -0.040295500 0.108182120 H1 H 0.862330210 0.113249950 0.322298790 H2 H 0.638532550 0.123480620 0.155101820 H3 H 0.934739320 0.038412380 0.223963640 H4 H 0.795714460 -0.039027320 -0.058342670 H5 H 0.542736080 -0.026813910 -0.081493870 H6 H 0.698544000 -0.041149940 0.212195510 H7 H 0.586570280 0.054929510 -0.199357920 H8 H 0.793717350 0.136299280 -0.043702960 H9 H 0.474903460 -0.107180960 -0.007036210 H10 H 0.628976480 -0.120755050 0.281967270 H11 H 0.803541700 0.204856240 -0.187466370 H12 H 0.599425580 0.125125030 -0.341910690 H13 H 0.660643830 0.200058790 -0.414775920 H14 H 0.460420080 -0.173482870 0.123689660 H15 H 1.068072300 -0.094393430 0.053615710 H16 H 1.028888870 -0.025416340 0.167488070 H17 H 0.891189260 -0.101299690 -0.110444380 H18 H 0.737235650 0.247553830 0.502921600 H19 H 0.823141460 0.187243060 0.446907600 H20 H 0.602787600 0.196808260 0.281221480 N1 N 0.500034740 -0.146667890 0.127193280 N2 N 0.677070990 0.183592340 -0.348902680 N3 N 0.728389740 0.222562840 0.442188220 N4 N 1.020903840 -0.079766820 0.044925180 O1 O 0.761282020 0.249160670 -0.361516660 O2 O 0.524718240 -0.192109150 0.274648450 O3 O 0.624787120 0.263296620 0.441527160 O4 O 1.015635450 -0.140670450 -0.089277130 #END data_SH1_00555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.9734 _cell_length_b 12.2951 _cell_length_c 13.299 _cell_angle_alpha 90.0 _cell_angle_beta 117.2878 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755306890 0.925812210 0.663258010 C2 C 0.742479510 0.803152520 0.662799640 C3 C 0.771597980 0.746505040 0.599814470 C4 C 0.765990140 0.636008540 0.588731660 C5 C 0.731265930 0.577099180 0.639642870 C6 C 0.701832910 0.633562660 0.703164870 C7 C 0.709140690 0.750006080 0.712359990 C8 C 0.794854770 0.933152460 0.593810600 C9 C 0.803673100 0.826107220 0.557576480 C10 C 0.837697740 0.813964370 0.494310440 C11 C 0.864396300 0.907475190 0.464361620 C12 C 0.855716320 1.015469270 0.500527160 C13 C 0.819478800 1.023880260 0.567021820 C14 C 0.689307210 0.993422990 0.613824110 C15 C 0.690736660 1.071368400 0.696182600 C16 C 0.636695320 1.140202110 0.669514360 C17 C 0.578996570 1.134603300 0.560057350 C18 C 0.577200620 1.056366120 0.476729980 C19 C 0.635414510 0.985676070 0.509015710 C20 C 0.794586010 0.973501480 0.782619450 C21 C 0.755201420 1.059167250 0.799543450 C22 C 0.780809320 1.112925030 0.900587610 C23 C 0.846535810 1.083950690 0.989050210 C24 C 0.886468270 0.997818080 0.972629040 C25 C 0.857202230 0.943705480 0.864623260 C26 C 0.950064450 0.970387450 1.058864950 C27 C 0.980024810 1.023301600 1.166905740 C28 C 0.874927720 1.135609580 1.092985770 C29 C 0.521073650 1.051624350 0.370963430 C30 C 0.462674850 1.121282220 0.337303130 C31 C 0.522925450 1.202282470 0.528523560 C32 C 0.668300810 0.575733410 0.752125210 C33 C 0.660514320 0.459857270 0.743885470 C34 C 0.724072690 0.465250820 0.631115340 C35 C 0.881779250 1.105493740 0.471068170 C36 C 0.917976630 1.098733860 0.404954960 C37 C 0.899243900 0.899939870 0.400500140 H1 H 0.787412440 0.591543630 0.541858510 H2 H 0.687517220 0.793481000 0.759420990 H3 H 0.845008160 0.734458600 0.466039710 H4 H 0.812511640 1.103766720 0.594744150 H5 H 0.636508770 1.199470980 0.729858460 H6 H 0.634976160 0.926806660 0.447972440 H7 H 0.752248270 1.177563620 0.915435960 H8 H 0.886252350 0.879273970 0.850844200 H9 H 0.519922730 1.262935430 0.585207530 H10 H 0.519225920 0.993698280 0.308325570 H11 H 0.980201860 0.906402700 1.047519770 H12 H 0.848772810 1.200629770 1.112563140 H13 H 0.957264780 1.144929400 1.250564780 H14 H 0.428487460 1.245116310 0.402591950 H15 H 0.949270150 0.983008710 0.326759080 H16 H 0.908051970 0.822780250 0.369970760 H17 H 0.875599320 1.186234200 0.497551370 H18 H 0.686117590 0.330002470 0.673188250 H19 H 0.744399870 0.416675820 0.585421280 H20 H 0.646213430 0.616968480 0.799583390 N1 N 0.469340440 1.195229570 0.424964670 N2 N 0.936866630 1.106663570 1.174694300 N3 N 0.691144680 0.411926530 0.679864180 N4 N 0.923819590 0.989283900 0.373577670 O1 O 1.035326750 1.006121090 1.248732870 O2 O 0.410621130 1.124432250 0.246979630 O3 O 0.632170460 0.400582550 0.783294670 O4 O 0.943059470 1.172028890 0.374034500 #END data_SH1_00556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9653 _cell_length_b 24.2409 _cell_length_c 18.0448 _cell_angle_alpha 90.0 _cell_angle_beta 67.4932 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.523150090 0.020468540 0.250673310 C2 C 0.441965590 0.023427390 0.193723040 C3 C 0.517818150 0.059306160 0.126792730 C4 C 0.463930120 0.067837130 0.068591410 C5 C 0.332570030 0.041145030 0.074351460 C6 C 0.255635890 0.004975540 0.141540150 C7 C 0.316935260 -0.002647910 0.201256250 C8 C 0.653447040 0.058487890 0.209117560 C9 C 0.647320360 0.080772020 0.136216310 C10 C 0.753441870 0.115823280 0.089657810 C11 C 0.870054330 0.130225750 0.113459290 C12 C 0.876936680 0.107958300 0.186755380 C13 C 0.762462090 0.071213350 0.233690650 C14 C 0.430190920 0.038327220 0.336649380 C15 C 0.421788320 -0.005637420 0.392318210 C16 C 0.343895670 0.001583150 0.472480400 C17 C 0.271117780 0.052706670 0.500764010 C18 C 0.279097860 0.097142390 0.445087330 C19 C 0.362541010 0.087457210 0.361244350 C20 C 0.566976510 -0.038378750 0.263196190 C21 C 0.505542440 -0.052607980 0.347340080 C22 C 0.531128780 -0.103424330 0.371930080 C23 C 0.618688670 -0.142242700 0.314093450 C24 C 0.680884280 -0.128211430 0.229303550 C25 C 0.650695860 -0.074142680 0.206503170 C26 C 0.765515080 -0.166114370 0.173783160 C27 C 0.796737890 -0.220110550 0.195328380 C28 C 0.648078140 -0.194243520 0.335608290 C29 C 0.208216910 0.146492960 0.473108800 C30 C 0.124665710 0.156891250 0.556310010 C31 C 0.190809430 0.062268820 0.581221630 C32 C 0.128493120 -0.020668770 0.146546860 C33 C 0.065834660 -0.013583560 0.087716190 C34 C 0.273130980 0.048299810 0.017192300 C35 C 0.990355460 0.122169140 0.209255310 C36 C 1.105237750 0.158667670 0.163332380 C37 C 0.980329630 0.165502630 0.068644270 H1 H 0.518832900 0.094588710 0.017717300 H2 H 0.261052340 -0.029480200 0.251786700 H3 H 0.751349820 0.133121500 0.034630470 H4 H 0.765791010 0.054207970 0.288541880 H5 H 0.335879060 -0.030791090 0.515525650 H6 H 0.369700710 0.120124890 0.318841300 H7 H 0.486247560 -0.115123730 0.434772170 H8 H 0.696185010 -0.062953110 0.143533330 H9 H 0.179031060 0.031487550 0.626845710 H10 H 0.213471760 0.179830130 0.432174690 H11 H 0.812318950 -0.156086560 0.110531210 H12 H 0.606205440 -0.208162650 0.397380350 H13 H 0.751747830 -0.267937940 0.296214210 H14 H 0.064873700 0.117413080 0.665184970 H15 H 1.169021730 0.204211730 0.059283290 H16 H 0.983854180 0.183989810 0.013250270 H17 H 0.996502750 0.105826520 0.263695170 H18 H 0.106638070 0.028149840 -0.018008150 H19 H 0.323160030 0.074493970 -0.034818300 H20 H 0.070388020 -0.047670260 0.196302670 N1 N 0.123468220 0.110768830 0.606144610 N2 N 0.730794530 -0.229936290 0.279919430 N3 N 0.149394590 0.022672800 0.024138130 N4 N 1.088716450 0.178334050 0.092470500 O1 O 0.869451660 -0.256735840 0.151884440 O2 O 0.057916180 0.198497520 0.587772960 O3 O -0.045004840 -0.033944010 0.085864310 O4 O 1.210083890 0.174050310 0.177169370 #END data_SH1_00557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 37.9286 _cell_length_b 8.6591 _cell_length_c 24.32 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880800220 0.800306650 0.603235000 C2 C 0.892164920 0.673932190 0.643711010 C3 C 0.922693290 0.723437310 0.674565160 C4 C 0.937226730 0.627910980 0.713090470 C5 C 0.922090590 0.479312880 0.722614480 C6 C 0.891363490 0.428704460 0.691719150 C7 C 0.877049880 0.533664320 0.651607000 C8 C 0.908098250 0.927246200 0.614270830 C9 C 0.932448440 0.878553770 0.656540680 C10 C 0.959033750 0.974684690 0.672796640 C11 C 0.962572160 1.123103340 0.647811850 C12 C 0.938162940 1.172894900 0.605242340 C13 C 0.910615790 1.067321200 0.589583770 C14 C 0.880270970 0.745912940 0.543225300 C15 C 0.845534810 0.766410860 0.519957050 C16 C 0.839200450 0.725141060 0.466653190 C17 C 0.867052780 0.661848380 0.434209670 C18 C 0.902081620 0.640892400 0.457350330 C19 C 0.907385880 0.686179840 0.513701100 C20 C 0.842661730 0.854107230 0.611741630 C21 C 0.822504970 0.832656730 0.561912540 C22 C 0.787714530 0.873233260 0.560447300 C23 C 0.771467600 0.936750710 0.608339680 C24 C 0.791588810 0.958678010 0.658637430 C25 C 0.828152180 0.914101110 0.658044160 C26 C 0.775596910 1.020271750 0.704791940 C27 C 0.739247840 1.065294730 0.706168180 C28 C 0.736358540 0.979785140 0.609175200 C29 C 0.928870980 0.579502250 0.425571780 C30 C 0.924095130 0.533757180 0.369431810 C31 C 0.862128470 0.618138410 0.380058360 C32 C 0.876912830 0.284553220 0.701259770 C33 C 0.890789160 0.178527490 0.740997280 C34 C 0.935716110 0.377963540 0.761082950 C35 C 0.941823220 1.316877610 0.581315100 C36 C 0.969065790 1.423500650 0.596354560 C37 C 0.988977170 1.225032240 0.662665670 H1 H 0.960155940 0.662356770 0.736811330 H2 H 0.854136560 0.497888720 0.628180070 H3 H 0.977666820 0.940858790 0.704456080 H4 H 0.892168380 1.102476870 0.557903610 H5 H 0.813345200 0.739355610 0.448206570 H6 H 0.933336490 0.671383210 0.531655050 H7 H 0.771996370 0.858289290 0.523533960 H8 H 0.843571490 0.929632630 0.695181630 H9 H 0.836912060 0.629674940 0.359514490 H10 H 0.955037900 0.563437250 0.442397260 H11 H 0.790334940 1.037066770 0.742436710 H12 H 0.719409940 0.967509450 0.573569860 H13 H 0.696024160 1.070417120 0.655062490 H14 H 0.884964720 0.527198660 0.310869110 H15 H 1.011102420 1.437866590 0.649600650 H16 H 1.008304090 1.197491850 0.693983840 H17 H 0.923797600 1.355057090 0.549595880 H18 H 0.931094250 0.165365650 0.797444350 H19 H 0.958545330 0.406125310 0.785929380 H20 H 0.854043250 0.245766210 0.678491840 N1 N 0.888808780 0.558912280 0.350500740 N2 N 0.721758350 1.039229650 0.654817130 N3 N 0.920940790 0.238857470 0.769183800 N4 N 0.991678170 1.363953610 0.638471700 O1 O 0.722419360 1.120474460 0.744239350 O2 O 0.945624310 0.478635500 0.337627200 O3 O 0.880318130 0.049312150 0.752869170 O4 O 0.974837840 1.552627260 0.578213440 #END data_SH1_00558 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.2467 _cell_length_b 14.5322 _cell_length_c 28.8097 _cell_angle_alpha 90.0 _cell_angle_beta 51.5986 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216295520 1.185621610 0.895567480 C2 C 0.211045730 1.280864780 0.877182030 C3 C 0.198381810 1.271829230 0.838360960 C4 C 0.191916980 1.348622430 0.816643070 C5 C 0.197747140 1.437568080 0.832517710 C6 C 0.210488240 1.447196810 0.871571020 C7 C 0.216889580 1.364163580 0.893257780 C8 C 0.205278900 1.121242870 0.863099560 C9 C 0.194847400 1.174087690 0.829740870 C10 C 0.184014040 1.130115510 0.797374600 C11 C 0.183070900 1.031910110 0.796751910 C12 C 0.193531880 0.978268480 0.830217950 C13 C 0.204741270 1.027886900 0.863591240 C14 C 0.266315120 1.169286460 0.879145150 C15 C 0.261620300 1.147783120 0.931469330 C16 C 0.301961790 1.130706300 0.926848310 C17 C 0.348633660 1.134233950 0.870143500 C18 C 0.353638230 1.155825550 0.817285810 C19 C 0.310022070 1.173276530 0.824535980 C20 C 0.182537290 1.171114840 0.962851170 C21 C 0.210320350 1.148905980 0.982725840 C22 C 0.187277500 1.133219200 1.041437120 C23 C 0.135724850 1.138916740 1.082878240 C24 C 0.107522880 1.161233510 1.063199600 C25 C 0.133527900 1.177134770 1.000882300 C26 C 0.057610580 1.166588880 1.103703960 C27 C 0.031099540 1.150999180 1.165882000 C28 C 0.110532790 1.123726290 1.142792630 C29 C 0.399008460 1.159058050 0.762580560 C30 C 0.442818250 1.141903470 0.754492090 C31 C 0.390665540 1.117530490 0.862883700 C32 C 0.216052390 1.533661990 0.886662700 C33 C 0.209834070 1.617064490 0.865521390 C34 C 0.191650150 1.517584960 0.811833880 C35 C 0.192516260 0.883187420 0.829315890 C36 C 0.181440550 0.832606490 0.796371310 C37 C 0.172335300 0.983843470 0.764780220 H1 H 0.182395890 1.343698790 0.787410850 H2 H 0.226394440 1.370010500 0.922434410 H3 H 0.176043320 1.168215640 0.771941730 H4 H 0.212640510 0.989029470 0.888815420 H5 H 0.299415090 1.114402900 0.965468840 H6 H 0.313051120 1.189497790 0.785610040 H7 H 0.207310810 1.116421680 1.057496270 H8 H 0.113094850 1.193849430 0.985397360 H9 H 0.390323490 1.100937220 0.899814100 H10 H 0.403132210 1.175057220 0.722963150 H11 H 0.036279360 1.183152170 1.089521830 H12 H 0.128611250 1.106746190 1.161319780 H13 H 0.043867830 1.118334510 1.224592000 H14 H 0.464691450 1.108989740 0.804098590 H15 H 0.163811100 0.856793990 0.741452060 H16 H 0.164102520 1.018217120 0.738603140 H17 H 0.200246960 0.842614130 0.854067940 H18 H 0.192830050 1.658599500 0.812132960 H19 H 0.182147180 1.516860500 0.782562760 H20 H 0.225529350 1.541593220 0.915699460 N1 N 0.434095390 1.121313130 0.809004590 N2 N 0.062022190 1.129557110 1.180783350 N3 N 0.197366870 1.600355000 0.827490630 N4 N 0.171703990 0.891434330 0.765003000 O1 O -0.012607750 1.153822700 1.205474390 O2 O 0.484546740 1.142840910 0.708716870 O3 O 0.213773480 1.696581080 0.875784480 O4 O 0.179487020 0.749342850 0.792285470 #END data_SH1_00559 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.5576 _cell_length_b 11.7413 _cell_length_c 26.3912 _cell_angle_alpha 90.0 _cell_angle_beta 103.3267 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193758720 0.169495000 0.397381120 C2 C 0.241179460 0.229415500 0.354646700 C3 C 0.154300390 0.309358170 0.326860670 C4 C 0.178538520 0.372209290 0.286993570 C5 C 0.289939530 0.358383640 0.273022260 C6 C 0.377816090 0.278089810 0.300814200 C7 C 0.347956500 0.213940130 0.342510910 C8 C 0.070532450 0.223754710 0.391028180 C9 C 0.049810710 0.305897640 0.349140400 C10 C -0.055051480 0.364474990 0.336802880 C11 C -0.143712840 0.344030610 0.365497710 C12 C -0.123481680 0.261482630 0.407706570 C13 C -0.011544330 0.202011190 0.419156920 C14 C 0.189633120 0.039436370 0.391852840 C15 C 0.259787480 -0.013305910 0.438340540 C16 C 0.268316380 -0.129227170 0.441685330 C17 C 0.207613340 -0.197656070 0.399068940 C18 C 0.136834480 -0.145168470 0.352158060 C19 C 0.130719180 -0.022717740 0.350579010 C20 C 0.273719970 0.185384160 0.451995980 C21 C 0.311280490 0.076062970 0.475167620 C22 C 0.383437550 0.070561360 0.524015060 C23 C 0.421354460 0.173247430 0.551909450 C24 C 0.383906760 0.283582480 0.528837760 C25 C 0.307876110 0.284747030 0.477282880 C26 C 0.421152700 0.382515870 0.556186570 C27 C 0.496812380 0.383059510 0.607518610 C28 C 0.494390030 0.172702720 0.601438760 C29 C 0.078392540 -0.212225400 0.311110790 C30 C 0.083434780 -0.334186750 0.311964710 C31 C 0.213122480 -0.315312320 0.400346570 C32 C 0.485424930 0.265347630 0.286965760 C33 C 0.516723420 0.328418330 0.245587600 C34 C 0.319152870 0.419743000 0.233009210 C35 C -0.209934170 0.242335910 0.435253420 C36 C -0.321855970 0.300683740 0.424425680 C37 C -0.251417020 0.400866030 0.354686670 H1 H 0.114792360 0.432820780 0.265512040 H2 H 0.412407360 0.153665530 0.363674220 H3 H -0.072798910 0.426619570 0.305517850 H4 H 0.005106870 0.140133670 0.450503270 H5 H 0.320440370 -0.170929180 0.476167920 H6 H 0.078361070 0.017920260 0.315907410 H7 H 0.412895770 -0.010476360 0.542287560 H8 H 0.279048420 0.366254530 0.459459270 H9 H 0.263729810 -0.361512870 0.433713240 H10 H 0.025474500 -0.174012820 0.276022160 H11 H 0.393794870 0.465072670 0.539370850 H12 H 0.526524930 0.094414130 0.621578180 H13 H 0.582211040 0.269419880 0.663034950 H14 H 0.159639030 -0.463692660 0.360954800 H15 H -0.411855400 0.421947960 0.374131440 H16 H -0.273986230 0.463734040 0.323925230 H17 H -0.195770650 0.181081740 0.466738990 H18 H 0.445269290 0.450301090 0.191339670 H19 H 0.259063950 0.481369760 0.210249220 H20 H 0.551448030 0.205825020 0.307399960 N1 N 0.155102320 -0.377565250 0.359684250 N2 N 0.528700780 0.270618160 0.626773360 N3 N 0.424618530 0.404997780 0.220702250 N4 N -0.333207990 0.379939360 0.382322380 O1 O 0.535096850 0.464420960 0.635198710 O2 O 0.035940310 -0.401660730 0.278313950 O3 O 0.608338070 0.324345330 0.230013790 O4 O -0.404252670 0.290858610 0.445962030 #END data_SH1_00560 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8805 _cell_length_b 13.2501 _cell_length_c 24.8632 _cell_angle_alpha 90.0 _cell_angle_beta 73.5705 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104700220 0.290137460 0.591347730 C2 C 0.133207590 0.198341630 0.607488860 C3 C 0.171686170 0.157140030 0.558492000 C4 C 0.201663530 0.074643990 0.563443310 C5 C 0.194723000 0.029573850 0.617190920 C6 C 0.156073530 0.070630520 0.666692100 C7 C 0.125491920 0.157620740 0.659232520 C8 C 0.131007620 0.296948170 0.527906300 C9 C 0.170341750 0.217523910 0.509761510 C10 C 0.198658860 0.209638580 0.454504390 C11 C 0.189147450 0.280199090 0.414948250 C12 C 0.149621140 0.360334100 0.432904090 C13 C 0.120855640 0.365357190 0.491576890 C14 C 0.043263130 0.278697410 0.607128020 C15 C 0.017554910 0.359894800 0.643776350 C16 C -0.037338790 0.364267590 0.662982200 C17 C -0.069016380 0.288304240 0.646634680 C18 C -0.043421720 0.206359410 0.609757320 C19 C 0.014532070 0.205180420 0.590688950 C20 C 0.111327510 0.386556580 0.622880180 C21 C 0.059233070 0.425938830 0.653423690 C22 C 0.055834760 0.511913300 0.684552010 C23 C 0.103958410 0.562396340 0.686688370 C24 C 0.156530850 0.523203910 0.656055700 C25 C 0.157921620 0.432406170 0.623879610 C26 C 0.202888030 0.572674160 0.658415600 C27 C 0.202308940 0.663100140 0.690205790 C28 C 0.102893820 0.649632680 0.717520020 C29 C -0.074475790 0.133179460 0.594176890 C30 C -0.132186300 0.133085860 0.612727830 C31 C -0.124697060 0.289017100 0.664801480 C32 C 0.149662360 0.026398240 0.718547900 C33 C 0.179723870 -0.060189250 0.726794150 C34 C 0.223972490 -0.053991710 0.624632740 C35 C 0.140723520 0.428281990 0.394252290 C36 C 0.168951800 0.424485350 0.335701970 C37 C 0.216640200 0.275773020 0.358534460 H1 H 0.230831190 0.042253670 0.527292540 H2 H 0.096483180 0.189272380 0.695679420 H3 H 0.228422910 0.150675050 0.439804340 H4 H 0.091222560 0.424613890 0.505734800 H5 H -0.057628630 0.424461550 0.690550550 H6 H 0.034321580 0.144637830 0.563165750 H7 H 0.017200300 0.543036840 0.707873600 H8 H 0.196771090 0.402082020 0.600759650 H9 H -0.147096800 0.347188200 0.692336620 H10 H -0.055826790 0.071873630 0.566743790 H11 H 0.242217390 0.544136580 0.635773950 H12 H 0.065529440 0.684079250 0.741598950 H13 H 0.147644550 0.759396380 0.741478320 H14 H -0.194249970 0.217688600 0.662262870 H15 H 0.227195650 0.339346780 0.281009220 H16 H 0.246764510 0.218599950 0.341495880 H17 H 0.111395810 0.488204150 0.407177580 H18 H 0.238208390 -0.156043740 0.680749680 H19 H 0.253614690 -0.089479720 0.590095960 H20 H 0.121008490 0.056363860 0.755656530 N1 N -0.153484770 0.216577620 0.648751730 N2 N 0.148802230 0.695541260 0.718781020 N3 N 0.216609970 -0.094844810 0.675686620 N4 N 0.206877740 0.343164290 0.322254620 O1 O 0.240347890 0.712923000 0.695370070 O2 O -0.163558300 0.072924340 0.601815150 O3 O 0.177504840 -0.105315380 0.770248540 O4 O 0.164498890 0.479932670 0.298001500 #END data_SH1_00561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.7356 _cell_length_b 15.9122 _cell_length_c 18.767 _cell_angle_alpha 38.9752 _cell_angle_beta 138.5231 _cell_angle_gamma 139.6938 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275146840 0.767038140 0.746527940 C2 C 0.146715820 0.788856010 0.641223930 C3 C 0.173504700 0.939039060 0.579045730 C4 C 0.072431100 0.982488570 0.481888230 C5 C -0.059413350 0.878799870 0.442363620 C6 C -0.087125040 0.727460390 0.504496160 C7 C 0.022812670 0.687242080 0.606337840 C8 C 0.378121200 0.920789510 0.737839920 C9 C 0.315203530 1.019829340 0.638201430 C10 C 0.389207970 1.163099520 0.614132360 C11 C 0.528685260 1.214103480 0.687869240 C12 C 0.592693650 1.115053330 0.788307640 C13 C 0.510315460 0.965182060 0.809882270 C14 C 0.263287600 0.642815840 0.871886550 C15 C 0.290813430 0.532293590 0.926251530 C16 C 0.285720430 0.411353480 1.038577590 C17 C 0.253135190 0.395009020 1.101659530 C18 C 0.225320460 0.505803970 1.047513570 C19 C 0.231984460 0.631133210 0.928996670 C20 C 0.312433750 0.715677290 0.735138460 C21 C 0.320902560 0.576906200 0.842514030 C22 C 0.352982580 0.511082190 0.851376590 C23 C 0.377980560 0.580136510 0.754114280 C24 C 0.369644840 0.719808350 0.645766840 C25 C 0.335510830 0.784617960 0.640908620 C26 C 0.394028610 0.785740960 0.552086900 C27 C 0.428112750 0.722919150 0.555273190 C28 C 0.410800470 0.518443610 0.758222640 C29 C 0.193871500 0.488912720 1.109386200 C30 C 0.186747050 0.364962730 1.227373080 C31 C 0.246585650 0.274893720 1.215523960 C32 C -0.215175320 0.627915920 0.465486380 C33 C -0.325835400 0.665892670 0.364341990 C34 C -0.165436280 0.916742710 0.344609430 C35 C 0.727845280 1.165576460 0.859152510 C36 C 0.811432540 1.314309110 0.839078900 C37 C 0.608353030 1.357919550 0.667624250 H1 H 0.089936670 1.094642310 0.433636850 H2 H 0.004021730 0.574857470 0.653773450 H3 H 0.344344080 1.239696920 0.539832780 H4 H 0.556326880 0.889736410 0.884392720 H5 H 0.305969230 0.326767730 1.081395320 H6 H 0.211532530 0.714870750 0.887189550 H7 H 0.359987390 0.406861160 0.931051370 H8 H 0.328848800 0.888771770 0.560818630 H9 H 0.265820820 0.187161580 1.262615010 H10 H 0.173008800 0.570737650 1.069902080 H11 H 0.388086040 0.889694440 0.471048700 H12 H 0.419208120 0.414680230 0.835370470 H13 H 0.457746040 0.539850730 0.669155410 H14 H 0.211111070 0.174016190 1.356150280 H15 H 0.796902600 1.508424590 0.722958890 H16 H 0.569035590 1.439130590 0.594859980 H17 H 0.776461490 1.092761490 0.934124600 H18 H -0.365513270 0.845673380 0.237718910 H19 H -0.153870330 1.026964840 0.293086120 H20 H -0.236872690 0.515017290 0.511089120 N1 N 0.215691920 0.262365380 1.272778120 N2 N 0.433781500 0.585834840 0.665380240 N3 N -0.288448230 0.816918720 0.309413660 N4 N 0.739311560 1.402899610 0.738431820 O1 O 0.451603570 0.770732130 0.478605640 O2 O 0.160150130 0.338495680 1.290171900 O3 O -0.442290140 0.587934340 0.322023150 O4 O 0.930969210 1.370904870 0.895268470 #END data_SH1_00562 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.9016 _cell_length_b 9.0038 _cell_length_c 90.5863 _cell_angle_alpha 90.0 _cell_angle_beta 24.405 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436978010 0.770937650 0.873475710 C2 C 0.357299880 0.648104560 0.885958550 C3 C 0.224068860 0.695221860 0.917447760 C4 C 0.135908970 0.602202680 0.933063930 C5 C 0.176210350 0.458584450 0.918102580 C6 C 0.310143010 0.410403130 0.886412540 C7 C 0.399220540 0.512560610 0.870975620 C8 C 0.335020930 0.893212770 0.901198720 C9 C 0.210428350 0.845313360 0.926778500 C10 C 0.105417740 0.937742660 0.953922170 C11 C 0.119610890 1.081519080 0.956822730 C12 C 0.244710120 1.130485740 0.931175780 C13 C 0.352289850 1.028930390 0.903081230 C14 C 0.501406480 0.720958150 0.871784000 C15 C 0.640559440 0.740761960 0.836104450 C16 C 0.717177630 0.703005190 0.828653870 C17 C 0.658974540 0.644059180 0.856279190 C18 C 0.518987080 0.623826720 0.892253140 C19 C 0.442592430 0.665304020 0.898717570 C20 C 0.554192110 0.821447720 0.834956740 C21 C 0.672882680 0.802290140 0.813553440 C22 C 0.789442370 0.840550850 0.778238430 C23 C 0.793137990 0.899382930 0.762681360 C24 C 0.674075510 0.918979930 0.784057600 C25 C 0.553803860 0.876994180 0.821131220 C26 C 0.678743100 0.976035860 0.768725790 C27 C 0.797488340 1.018425060 0.731884640 C28 C 0.908348120 0.939910070 0.727087500 C29 C 0.463603980 0.566659380 0.918813090 C30 C 0.538031410 0.524746190 0.912888680 C31 C 0.731815630 0.604022000 0.850242440 C32 C 0.348154540 0.271076410 0.872140540 C33 C 0.260915570 0.167898360 0.887128210 C34 C 0.091119690 0.359946780 0.932804890 C35 C 0.257401790 1.269958170 0.934226530 C36 C 0.151474290 1.372539540 0.961998770 C37 C 0.016652950 1.179574160 0.983748430 H1 H 0.035274400 0.634938810 0.956729160 H2 H 0.499497360 0.478534670 0.847334020 H3 H 0.010789710 0.904418450 0.973478140 H4 H 0.446323870 1.063538460 0.883711300 H5 H 0.821931100 0.716787060 0.802074740 H6 H 0.338038220 0.650983850 0.925383950 H7 H 0.879967150 0.827250720 0.761585630 H8 H 0.464033040 0.890843580 0.837485190 H9 H 0.836647400 0.615325340 0.824270880 H10 H 0.359513200 0.551168580 0.945677130 H11 H 0.590694970 0.991064510 0.784398560 H12 H 1.001575070 0.929095980 0.709211880 H13 H 0.993779620 1.024329500 0.687060790 H14 H 0.728577410 0.519804630 0.872072910 H15 H -0.043146410 1.385263970 1.005640790 H16 H -0.079921360 1.152323680 1.003992790 H17 H 0.350077840 1.307485350 0.915279460 H18 H 0.068714320 0.153986670 0.929114050 H19 H -0.010351230 0.386593960 0.956399150 H20 H 0.447602550 0.234130050 0.848560200 N1 N 0.674473400 0.548846500 0.876734530 N2 N 0.908949610 0.994951850 0.713157400 N3 N 0.131701540 0.225520000 0.918168830 N4 N 0.032801880 1.314167520 0.985828130 O1 O 0.813364830 1.069608620 0.715548760 O2 O 0.500067530 0.473484430 0.934112970 O3 O 0.283313650 0.042936440 0.876916710 O4 O 0.151160710 1.497550330 0.967323590 #END data_SH1_00563 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 13.4727 _cell_length_b 46.9881 _cell_length_c 25.5723 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154997860 0.160316430 0.149549370 C2 C 0.134361770 0.180096170 0.103095860 C3 C 0.054670410 0.199524550 0.115548830 C4 C 0.024157990 0.219090010 0.079459220 C5 C 0.071402780 0.220199270 0.029517850 C6 C 0.151662360 0.200713800 0.016707980 C7 C 0.181036600 0.180505930 0.056089170 C8 C 0.078582760 0.170524300 0.189853270 C9 C 0.020519350 0.193664700 0.168674460 C10 C -0.052185200 0.205990400 0.198225250 C11 C -0.070319000 0.195881090 0.250008650 C12 C -0.012176200 0.172599180 0.271585020 C13 C 0.063528900 0.160339990 0.238861270 C14 C 0.144742720 0.128666320 0.135923930 C15 C 0.236434150 0.113844670 0.146735750 C16 C 0.243572240 0.085298060 0.137360440 C17 C 0.160070390 0.070264460 0.116880020 C18 C 0.067542900 0.085040690 0.105906150 C19 C 0.063854250 0.115115980 0.116460150 C20 C 0.262320550 0.161982540 0.169314560 C21 C 0.308432510 0.134245520 0.167180190 C22 C 0.404532610 0.130905240 0.183063820 C23 C 0.458898640 0.154934200 0.201717960 C24 C 0.412976680 0.182915540 0.203978650 C25 C 0.311562100 0.185302740 0.186800430 C26 C 0.466297140 0.206047530 0.222104480 C27 C 0.567271140 0.204088380 0.239359120 C28 C 0.556331590 0.152781790 0.218269920 C29 C -0.012884320 0.070279090 0.086079120 C30 C -0.010618120 0.040353630 0.075322660 C31 C 0.163135660 0.041376110 0.106663470 C32 C 0.196907970 0.201965960 -0.031776360 C33 C 0.168696580 0.221924340 -0.071461490 C34 C 0.043529550 0.239558660 -0.008476350 C35 C -0.030337750 0.162972390 0.321782810 C36 C -0.105344510 0.174902850 0.354926990 C37 C -0.142932860 0.207563990 0.281634750 H1 H -0.035526040 0.233918920 0.087846980 H2 H 0.240765070 0.165807920 0.047229110 H3 H -0.096829900 0.223400930 0.183230460 H4 H 0.107624280 0.142957220 0.254294930 H5 H 0.311601100 0.073671850 0.145144420 H6 H -0.004534760 0.126489460 0.108512630 H7 H 0.440870020 0.110299640 0.181849010 H8 H 0.276095980 0.206004690 0.188213800 H9 H 0.228984720 0.028692550 0.113669800 H10 H -0.082093580 0.081074530 0.077779020 H11 H 0.432818010 0.226966060 0.223945150 H12 H 0.596333710 0.132774150 0.217926540 H13 H 0.677041250 0.173975140 0.247668430 H14 H 0.086353290 0.006615910 0.080029720 H15 H -0.211724090 0.206311740 0.353093140 H16 H -0.189712570 0.224964150 0.268744390 H17 H 0.012511300 0.145656890 0.338213800 H18 H 0.068379030 0.254374280 -0.082723450 H19 H -0.015511460 0.254854900 -0.002289350 H20 H 0.256713990 0.187561700 -0.041705920 N1 N 0.083444430 0.027776300 0.087399320 N2 N 0.605696270 0.175746480 0.235627540 N3 N 0.089276020 0.240123390 -0.055127640 N4 N -0.158371460 0.197630960 0.330204260 O1 O 0.621330660 0.222900430 0.256003310 O2 O -0.076476350 0.025189230 0.057926920 O3 O 0.203026300 0.224977950 -0.115330290 O4 O -0.127880310 0.168199900 0.399537110 #END data_SH1_00564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3947 _cell_length_b 13.2864 _cell_length_c 40.6184 _cell_angle_alpha 90.0 _cell_angle_beta 145.4028 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389531370 0.660005260 0.195214680 C2 C 0.295978660 0.656132910 0.205794550 C3 C 0.157059280 0.576157030 0.172149730 C4 C 0.056514600 0.559392910 0.175132390 C5 C 0.089547510 0.621252270 0.211601080 C6 C 0.229146080 0.701884190 0.245591060 C7 C 0.331314160 0.716438180 0.240921560 C8 C 0.289197590 0.573707680 0.151937740 C9 C 0.152915650 0.525680880 0.139174370 C10 C 0.047258130 0.446549220 0.101416060 C11 C 0.072381370 0.411753920 0.074752290 C12 C 0.209277050 0.459722660 0.087389710 C13 C 0.317032580 0.542795360 0.127461880 C14 C 0.366780410 0.762101160 0.172327910 C15 C 0.550802750 0.804018850 0.210765400 C16 C 0.563338630 0.895109370 0.198472090 C17 C 0.393895990 0.948405090 0.147545180 C18 C 0.208187990 0.906679630 0.108655670 C19 C 0.202704780 0.810484190 0.123560410 C20 C 0.606187100 0.648083100 0.250811660 C21 C 0.697400330 0.734203450 0.258824940 C22 C 0.891071670 0.739035410 0.305914290 C23 C 1.002331020 0.658666670 0.347016610 C24 C 0.911518520 0.571749820 0.339236190 C25 C 0.707071170 0.570289180 0.288906170 C26 C 1.020601900 0.494329520 0.379306850 C27 C 1.224183330 0.494450120 0.429652230 C28 C 1.198756070 0.659622870 0.395450230 C29 C 0.044970520 0.958910680 0.059445960 C30 C 0.047588510 1.054718300 0.043901180 C31 C 0.398205220 1.040826260 0.132984030 C32 C 0.260022240 0.761362220 0.280768270 C33 C 0.159740370 0.748022940 0.285974740 C34 C -0.008124130 0.607658140 0.216273870 C35 C 0.232507840 0.425428120 0.061334020 C36 C 0.126583870 0.342880310 0.021350220 C37 C -0.030696130 0.332006050 0.036220650 H1 H -0.048615610 0.499815280 0.150298690 H2 H 0.435981260 0.776208200 0.265956980 H3 H -0.056034120 0.409182280 0.091102110 H4 H 0.419776890 0.579495100 0.137405970 H5 H 0.699826640 0.928231220 0.226639390 H6 H 0.065468230 0.778200580 0.095069640 H7 H 0.963032070 0.802886420 0.312927500 H8 H 0.636882730 0.506067470 0.282389080 H9 H 0.530231800 1.077465390 0.159449870 H10 H -0.093948940 0.928519830 0.030212950 H11 H 0.954428420 0.429300780 0.373924330 H12 H 1.278144300 0.721338130 0.404664880 H13 H 1.443658770 0.584315300 0.468770310 H14 H 0.241037540 1.156951190 0.074470900 H15 H -0.080249940 0.242392290 -0.016397890 H16 H -0.135656050 0.291910610 0.024314360 H17 H 0.334009200 0.460600350 0.070441320 H18 H -0.046356010 0.656489930 0.254080140 H19 H -0.114567900 0.549436150 0.192527650 H20 H 0.363599400 0.821571930 0.306246260 N1 N 0.236546880 1.089289230 0.084797880 N2 N 1.299846690 0.582981700 0.433412610 N3 N 0.025839720 0.666985160 0.250921630 N4 N -0.004112880 0.300850420 0.011781960 O1 O 1.334473270 0.430837750 0.467689200 O2 O -0.086277470 1.107367590 0.001891230 O3 O 0.174958990 0.795548610 0.315415980 O4 O 0.134922220 0.306333630 -0.004119640 #END data_SH1_00565 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.7743 _cell_length_b 65.9398 _cell_length_c 9.1002 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276304180 0.578498080 0.470300290 C2 C 0.265841170 0.562570020 0.589767680 C3 C 0.226392460 0.547983020 0.539745130 C4 C 0.211083950 0.532406950 0.629502770 C5 C 0.234257520 0.530650890 0.772604970 C6 C 0.273986470 0.545275040 0.823698040 C7 C 0.288747800 0.561401140 0.724924160 C8 C 0.238618530 0.571448900 0.346731500 C9 C 0.209725720 0.553419010 0.390922480 C10 C 0.173826480 0.544559250 0.296799460 C11 C 0.165094380 0.553210960 0.154936880 C12 C 0.194028470 0.571355970 0.109703150 C13 C 0.231398810 0.580106980 0.212919620 C14 C 0.265090840 0.600259520 0.521366380 C15 C 0.312955500 0.612581100 0.505350850 C16 C 0.311862120 0.632570370 0.544644400 C17 C 0.263253040 0.641170620 0.601434250 C18 C 0.214920380 0.628862270 0.617852210 C19 C 0.218181180 0.607886980 0.574885850 C20 C 0.335675060 0.579711270 0.423362900 C21 C 0.356177330 0.599998540 0.445344950 C22 C 0.408489060 0.604441380 0.410501970 C23 C 0.442643290 0.588948910 0.352428380 C24 C 0.422288650 0.568496150 0.330002340 C25 C 0.366884240 0.564598330 0.368433250 C26 C 0.455709140 0.553603470 0.273709770 C27 C 0.510946100 0.557194020 0.234840880 C28 C 0.495897040 0.592595540 0.315309980 C29 C 0.168051820 0.637341610 0.672955710 C30 C 0.164034140 0.658181220 0.716302660 C31 C 0.259858230 0.661307760 0.642885710 C32 C 0.296175410 0.543436300 0.962496340 C33 C 0.281988730 0.527494760 1.062326910 C34 C 0.220247130 0.515196940 0.867999140 C35 C 0.185275290 0.579611100 -0.027940310 C36 C 0.148253080 0.571118350 -0.132129420 C37 C 0.129250390 0.544879100 0.055301340 H1 H 0.181534480 0.521252890 0.594541420 H2 H 0.318317500 0.572446980 0.761152240 H3 H 0.151617470 0.531010970 0.327340050 H4 H 0.253337430 0.593642010 0.181093780 H5 H 0.347263560 0.642149400 0.533701610 H6 H 0.182536750 0.598475400 0.586365970 H7 H 0.424865650 0.619558580 0.425971110 H8 H 0.351004590 0.549433700 0.352440330 H9 H 0.293874010 0.671573400 0.634395500 H10 H 0.131854670 0.628313790 0.685605120 H11 H 0.440960950 0.538331990 0.256595060 H12 H 0.514395900 0.607378110 0.328390360 H13 H 0.566070780 0.580537360 0.234031680 H14 H 0.211477530 0.683760940 0.726069860 H15 H 0.095500270 0.547135780 -0.149702700 H16 H 0.105992550 0.531376790 0.079783840 H17 H 0.206601230 0.593113110 -0.062688580 H18 H 0.232194620 0.502546700 1.071164540 H19 H 0.191005600 0.503646470 0.839039660 H20 H 0.325778010 0.554238630 1.001592150 N1 N 0.213599140 0.668996200 0.695969650 N2 N 0.527110560 0.577731700 0.260904660 N3 N 0.242693870 0.513915880 1.002016170 N4 N 0.121839210 0.553338100 -0.077427080 O1 O 0.544013220 0.545318700 0.184641580 O2 O 0.125113580 0.667261620 0.766013470 O3 O 0.298789260 0.524366780 1.186515270 O4 O 0.137302600 0.577042050 -0.255800360 #END data_SH1_00566 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2213 _cell_length_b 38.8277 _cell_length_c 8.6685 _cell_angle_alpha 90.0 _cell_angle_beta 72.2946 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.980757820 0.875708600 0.760276250 C2 C 0.997854930 0.902882290 0.626360710 C3 C 1.076314870 0.927741210 0.638823550 C4 C 1.103696550 0.954312850 0.530815830 C5 C 1.054398220 0.957337590 0.405968780 C6 C 0.975367360 0.932413880 0.392669890 C7 C 0.949322690 0.904898970 0.509433930 C8 C 1.057826660 0.887706050 0.850530680 C9 C 1.113042870 0.918447080 0.776083420 C10 C 1.185805940 0.933534200 0.837664750 C11 C 1.206839660 0.918759160 0.975623760 C12 C 1.151570440 0.887822080 1.051192050 C13 C 1.075662480 0.872926240 0.981695030 C14 C 0.865288740 0.873417650 0.869066370 C15 C 0.824953030 0.838915380 0.866262190 C16 C 0.723133710 0.831173610 0.955246980 C17 C 0.657093250 0.857325860 1.050723730 C18 C 0.697150230 0.892108130 1.054147750 C19 C 0.804961340 0.898939010 0.958253660 C20 C 1.002061890 0.838828010 0.695103600 C21 C 0.908702620 0.817735190 0.759734090 C22 C 0.910358950 0.783823370 0.717092030 C23 C 1.004666040 0.769421990 0.608567820 C24 C 1.098933850 0.790493670 0.543038110 C25 C 1.093095480 0.826068180 0.591756730 C26 C 1.189853200 0.776291400 0.438005210 C27 C 1.197166030 0.740950060 0.388130470 C28 C 1.010778800 0.735271650 0.561295410 C29 C 0.632531570 0.917244060 1.147032730 C30 C 0.525052680 0.910935240 1.243223320 C31 C 0.553475140 0.850928120 1.143109210 C32 C 0.928096470 0.935583030 0.271313320 C33 C 0.952981040 0.962785530 0.154038820 C34 C 1.079066570 0.983707080 0.293450840 C35 C 1.172540360 0.873720510 1.184751820 C36 C 1.247791000 0.888177080 1.255606430 C37 C 1.279647760 0.932945680 1.042960470 H1 H 1.162395900 0.973322400 0.537560040 H2 H 0.890560920 0.886070900 0.501384330 H3 H 1.228347700 0.956632840 0.783979250 H4 H 1.033680120 0.849851180 1.036446190 H5 H 0.690936590 0.805459990 0.955211910 H6 H 0.836191550 0.924732410 0.959304090 H7 H 0.841299410 0.767432660 0.763946100 H8 H 1.162633670 0.842172400 0.544115510 H9 H 0.517163900 0.825772860 1.147739840 H10 H 0.661572040 0.943211960 1.150437200 H11 H 1.260446830 0.791749670 0.388539790 H12 H 0.944390460 0.717723190 0.604153580 H13 H 1.104297460 0.697368850 0.425019590 H14 H 0.417335800 0.871109270 1.299093120 H15 H 1.351312170 0.929063760 1.221311290 H16 H 1.324389690 0.955969580 0.994517290 H17 H 1.131842570 0.850699740 1.241906990 H18 H 1.049987690 1.005321570 0.095379000 H19 H 1.136998510 1.003392900 0.294294210 H20 H 0.869185750 0.917171740 0.260337480 N1 N 0.493144850 0.876024020 1.231798380 N2 N 1.100531290 0.722409290 0.459009220 N3 N 1.031433260 0.985922820 0.177284220 N4 N 1.297860500 0.918496930 1.172772030 O1 O 1.272626440 0.725695120 0.296750220 O2 O 0.461042610 0.930954200 1.329281570 O3 O 0.916659090 0.968146450 0.042406460 O4 O 1.272646860 0.878056360 1.372554870 #END data_SH1_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 15.4157 _cell_length_b 22.1756 _cell_length_c 15.5778 _cell_angle_alpha 90.0 _cell_angle_beta 143.3046 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.029340850 0.118447470 0.196062390 C2 C 0.081717490 0.145230390 0.322948390 C3 C 0.050292530 0.209021610 0.301305190 C4 C 0.088039420 0.241884220 0.401985290 C5 C 0.158532700 0.212850600 0.528320650 C6 C 0.190503260 0.148661910 0.550832860 C7 C 0.148502130 0.116071950 0.441538620 C8 C -0.035338290 0.173754630 0.099666080 C9 C -0.021393250 0.226487290 0.164577720 C10 C -0.072222780 0.280928490 0.096320650 C11 C -0.139006520 0.285332960 -0.039152370 C12 C -0.153418420 0.232451560 -0.105135720 C13 C -0.098098520 0.176162010 -0.028851180 C14 C 0.150719930 0.087991930 0.240783570 C15 C 0.114809780 0.025614130 0.195964880 C16 C 0.208546500 -0.010027190 0.225148190 C17 C 0.341779090 0.014715090 0.299974200 C18 C 0.378645110 0.077459180 0.345406380 C19 C 0.276218030 0.113097810 0.312065450 C20 C -0.079735450 0.066807170 0.120874400 C21 C -0.026303670 0.012641230 0.122544890 C22 C -0.106920060 -0.039031130 0.061016560 C23 C -0.243866530 -0.039134640 -0.004708920 C24 C -0.298344660 0.015211280 -0.006803980 C25 C -0.209277110 0.068463420 0.059461810 C26 C -0.431109940 0.014620200 -0.070726740 C27 C -0.521252820 -0.037931720 -0.137189990 C28 C -0.329925240 -0.090138040 -0.068529200 C29 C 0.507955390 0.100974510 0.417801370 C30 C 0.611231740 0.066213000 0.451946370 C31 C 0.440610760 -0.019278070 0.332308490 C32 C 0.258826790 0.120987050 0.673573420 C33 C 0.301441590 0.152668990 0.783509810 C34 C 0.199153540 0.243902800 0.633698060 C35 C -0.218286580 0.237210760 -0.236376550 C36 C -0.273972630 0.292830510 -0.313883500 C37 C -0.192344550 0.339269470 -0.112957290 H1 H 0.065648890 0.289853450 0.388279580 H2 H 0.171467180 0.068167170 0.456496850 H3 H -0.063073590 0.321208870 0.142791670 H4 H -0.107890670 0.136246970 -0.076412670 H5 H 0.184127910 -0.057015140 0.192654370 H6 H 0.301883840 0.159980720 0.345120040 H7 H -0.069226510 -0.080308330 0.060839250 H8 H -0.248162730 0.109415290 0.058910330 H9 H 0.422003100 -0.066366810 0.302547440 H10 H 0.536427970 0.147617860 0.452079500 H11 H -0.472653420 0.054823830 -0.072870300 H12 H -0.297852230 -0.132571130 -0.071904930 H13 H -0.520611740 -0.126511970 -0.176035780 H14 H 0.636886690 -0.020055260 0.426064470 H15 H -0.293422830 0.381792500 -0.293548860 H16 H -0.186180060 0.380887430 -0.071787870 H17 H -0.229552540 0.198129380 -0.286417320 H18 H 0.294709470 0.238531870 0.828108770 H19 H 0.179573430 0.291791850 0.625768310 H20 H 0.283113900 0.073237290 0.691372900 N1 N 0.565122650 0.005175750 0.402820460 N2 N -0.458296610 -0.088944730 -0.129553860 N3 N 0.265340530 0.215434400 0.751476860 N4 N -0.254675270 0.342098070 -0.240250930 O1 O -0.639500840 -0.043746500 -0.196458270 O2 O 0.727986640 0.082009360 0.514931710 O3 O 0.361904920 0.133135260 0.895524720 O4 O -0.332914410 0.302382160 -0.429586380 #END data_SH1_00568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.2824 _cell_length_b 8.5397 _cell_length_c 29.0197 _cell_angle_alpha 90.0 _cell_angle_beta 87.1799 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325937430 1.047696710 0.901109780 C2 C 0.336751690 0.920919100 0.864413380 C3 C 0.378262600 0.970885650 0.831683880 C4 C 0.394204360 0.875115880 0.795943370 C5 C 0.369637820 0.725818890 0.791173420 C6 C 0.327834270 0.674737630 0.823983250 C7 C 0.312488670 0.779967200 0.861023330 C8 C 0.365702640 1.175380620 0.885838660 C9 C 0.395992750 1.126696340 0.844804940 C10 C 0.433841930 1.223436960 0.825277700 C11 C 0.443227360 1.372469100 0.845636440 C12 C 0.412894630 1.422257650 0.886935850 C13 C 0.373478220 1.316042250 0.906161220 C14 C 0.268353820 1.104800390 0.903736810 C15 C 0.244968280 1.081756170 0.949669700 C16 C 0.193636450 1.124793240 0.959628430 C17 C 0.163367480 1.192489350 0.924449700 C18 C 0.186641750 1.216047350 0.878141810 C19 C 0.240861670 1.168715990 0.869422150 C20 C 0.332941890 0.989642810 0.950450650 C21 C 0.284517130 1.011235830 0.978273860 C22 C 0.282049220 0.967134820 1.023575590 C23 C 0.327500500 0.899769980 1.043164960 C24 C 0.376374550 0.877681920 1.015373460 C25 C 0.376926350 0.926101050 0.967835250 C26 C 0.420162180 0.812308900 1.034684110 C27 C 0.420365430 0.763406680 1.081916340 C28 C 0.327223180 0.853011670 1.088801900 C29 C 0.156980480 1.281720590 0.844325910 C30 C 0.102976220 1.329530360 0.852349470 C31 C 0.111272570 1.238211940 0.932606590 C32 C 0.304300000 0.529924540 0.819044350 C33 C 0.319036340 0.423627660 0.782413340 C34 C 0.384197610 0.624211450 0.755671430 C35 C 0.422302640 1.566826580 0.906378490 C36 C 0.461352530 1.674096510 0.887741280 C37 C 0.481026000 1.475030160 0.827333570 H1 H 0.425293970 0.909898790 0.770897850 H2 H 0.281382330 0.743839040 0.885821330 H3 H 0.457131530 1.189628490 0.794459260 H4 H 0.350472120 1.351191260 0.936955140 H5 H 0.175146720 1.108720300 0.993852950 H6 H 0.258878770 1.185377670 0.835087390 H7 H 0.246152110 0.982102220 1.045209370 H8 H 0.413033500 0.910541910 0.946585990 H9 H 0.090793300 1.225004850 0.966069940 H10 H 0.173926780 1.299770670 0.809749970 H11 H 0.456730900 0.795354430 1.014301510 H12 H 0.292540640 0.865100150 1.111992060 H13 H 0.370002130 0.756018850 1.139778610 H14 H 0.045601340 1.334740660 0.905140550 H15 H 0.516780170 1.688900530 0.833567940 H16 H 0.505417000 1.447553080 0.796646290 H17 H 0.399947450 1.605010140 0.937115800 H18 H 0.371319210 0.410776380 0.725911490 H19 H 0.414955930 0.652682880 0.729696660 H20 H 0.273152590 0.490777050 0.843274030 N1 N 0.083737740 1.301600780 0.898860240 N2 N 0.370561180 0.789951360 1.106318490 N3 N 0.360403380 0.484454640 0.752023150 N4 N 0.489018040 1.614507840 0.847211060 O1 O 0.456371410 0.704718050 1.102575050 O2 O 0.073120650 1.388316120 0.825370400 O3 O 0.301190930 0.293832540 0.774642580 O4 O 0.473040070 1.803781440 0.901826630 #END data_SH1_00569 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.5393 _cell_length_b 8.9175 _cell_length_c 33.4569 _cell_angle_alpha 90.0 _cell_angle_beta 86.0803 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132697600 1.016006520 0.898935480 C2 C 0.154841580 1.138388980 0.924273800 C3 C 0.157370600 1.087757210 0.965101090 C4 C 0.176007930 1.179808760 0.992874860 C5 C 0.192907460 1.325904470 0.981314510 C6 C 0.190478850 1.377627700 0.940277200 C7 C 0.170536930 1.276358650 0.912164490 C8 C 0.122852180 0.890099200 0.929652920 C9 C 0.137785490 0.935717560 0.968394400 C10 C 0.132225830 0.839913670 1.000236340 C11 C 0.111630410 0.694884740 0.994978770 C12 C 0.096516640 0.648198870 0.956074440 C13 C 0.103144250 0.753286360 0.923495340 C14 C 0.086922990 1.067467220 0.879145430 C15 C 0.093569540 1.050779440 0.836164590 C16 C 0.057052880 1.090283690 0.812589950 C17 C 0.012426270 1.147959270 0.830661860 C18 C 0.005474880 1.165057110 0.873900980 C19 C 0.045062310 1.121835100 0.897399760 C20 C 0.166183700 0.968098670 0.862667710 C21 C 0.142104300 0.989937780 0.826074500 C22 C 0.165556240 0.954272930 0.790031690 C23 C 0.213864590 0.895485440 0.788781390 C24 C 0.238329540 0.873198230 0.825488530 C25 C 0.212042190 0.912506900 0.862683770 C26 C 0.285121140 0.816210100 0.823941680 C27 C 0.311859120 0.776463500 0.787216810 C28 C 0.239310720 0.857522640 0.753150960 C29 C -0.037889320 1.221016170 0.891099250 C30 C -0.077688030 1.264630260 0.868208430 C31 C -0.025738060 1.189660200 0.808256980 C32 C 0.206940350 1.519333360 0.929397270 C33 C 0.226895140 1.621675520 0.956948810 C34 C 0.212098780 1.423704980 1.008175380 C35 C 0.076614910 0.507487230 0.951306500 C36 C 0.069734360 0.401399660 0.983369450 C37 C 0.105163570 0.593439750 1.026152930 H1 H 0.178307440 1.144449230 1.023730720 H2 H 0.168442160 1.313014110 0.881426920 H3 H 0.143151310 0.871472020 1.029641840 H4 H 0.092081660 0.720416700 0.894265310 H5 H 0.061133140 1.078848370 0.780236380 H6 H 0.040535690 1.133813670 0.929692890 H7 H 0.148273570 0.969617390 0.762119770 H8 H 0.229708480 0.896629570 0.890361910 H9 H -0.023721830 1.180706650 0.775883820 H10 H -0.043436390 1.234176350 0.923251450 H11 H 0.303658710 0.799191670 0.851086060 H12 H 0.223903120 0.870440320 0.724400540 H13 H 0.303093970 0.774969510 0.726628700 H14 H -0.095079010 1.273859390 0.809413290 H15 H 0.081086630 0.384154760 1.043351410 H16 H 0.115383790 0.618814110 1.056121940 H17 H 0.065247030 0.471636000 0.922477730 H18 H 0.241725040 1.631412440 1.016346730 H19 H 0.215287170 1.394482130 1.039326500 H20 H 0.205298790 1.558922510 0.898933290 N1 N -0.067317310 1.243582100 0.826056160 N2 N 0.284724900 0.802458550 0.752862700 N3 N 0.227720490 1.560515000 0.996472360 N4 N 0.085696390 0.457738390 1.020347870 O1 O 0.353025440 0.725603670 0.782221760 O2 O -0.117356370 1.315071950 0.880020100 O3 O 0.242449930 1.748507870 0.950799500 O4 O 0.052678140 0.275014970 0.982703170 #END data_SH1_00570 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.664 _cell_length_b 29.0736 _cell_length_c 13.3229 _cell_angle_alpha 90.0 _cell_angle_beta 82.1719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633196860 0.843708040 0.692834060 C2 C 0.712771050 0.842317350 0.582757050 C3 C 0.698926070 0.796990060 0.540426190 C4 C 0.762026690 0.788146210 0.442711080 C5 C 0.841493450 0.823885740 0.382918250 C6 C 0.855881840 0.869591270 0.425010780 C7 C 0.787361150 0.877137210 0.528320600 C8 C 0.572445440 0.794337450 0.708835210 C9 C 0.612991170 0.767611140 0.617625580 C10 C 0.569909290 0.722468970 0.615294380 C11 C 0.484813940 0.701958650 0.703317510 C12 C 0.443596720 0.728644930 0.795388500 C13 C 0.491737100 0.776059060 0.793932300 C14 C 0.743146760 0.858053370 0.768267620 C15 C 0.683550710 0.898375180 0.823985030 C16 C 0.763867070 0.917022790 0.895478470 C17 C 0.906610130 0.896453150 0.914693470 C18 C 0.967300560 0.855864580 0.858915130 C19 C 0.878286310 0.837554820 0.784396030 C20 C 0.504427090 0.880132440 0.711454860 C21 C 0.537377190 0.911896050 0.789194110 C22 C 0.437088230 0.947251580 0.817700060 C23 C 0.299965630 0.952578580 0.770286020 C24 C 0.266035930 0.920742360 0.691989510 C25 C 0.375380690 0.884073020 0.664705910 C26 C 0.132916330 0.926215600 0.646545030 C27 C 0.022762230 0.962490770 0.672680750 C28 C 0.194486740 0.987729900 0.796147560 C29 C 1.105650880 0.836210270 0.878117730 C30 C 1.195849460 0.853941520 0.951963310 C31 C 0.992647320 0.913871860 0.986177550 C32 C 0.933095620 0.903957350 0.366453100 C33 C 1.002027990 0.897099250 0.263523670 C34 C 0.907562960 0.816856300 0.283644220 C35 C 0.361149820 0.708448340 0.880214020 C36 C 0.312247170 0.661321680 0.883101360 C37 C 0.438250910 0.656433030 0.705204270 H1 H 0.753230160 0.754394530 0.409136240 H2 H 0.796936400 0.911009520 0.560980330 H3 H 0.598924280 0.701650280 0.547734090 H4 H 0.462038690 0.796492370 0.861909000 H5 H 0.721609950 0.947296250 0.938357150 H6 H 0.921753800 0.807300770 0.742055010 H7 H 0.459170690 0.971573310 0.875891680 H8 H 0.351979140 0.859997680 0.606470650 H9 H 0.956166910 0.943983070 1.031193590 H10 H 1.151833960 0.805994730 0.837030940 H11 H 0.106573140 0.902712150 0.588190170 H12 H 0.210506430 1.012990850 0.853642540 H13 H -0.010173860 1.017772740 0.769684480 H14 H 1.188818280 0.906808200 1.055182290 H15 H 0.324674900 0.604661220 0.789785400 H16 H 0.463942260 0.634033430 0.640057770 H17 H 0.329887590 0.728004850 0.949125090 H18 H 1.029702970 0.845652650 0.156504080 H19 H 0.902392710 0.783907550 0.246218930 H20 H 0.944457160 0.938094540 0.397048060 N1 N 1.126550850 0.893816640 1.002685680 N2 N 0.066442230 0.991920590 0.750276110 N3 N 0.981659600 0.851108250 0.229159880 N4 N 0.358289310 0.638035510 0.789075010 O1 O -0.097805550 0.970667830 0.637980810 O2 O 1.318710310 0.839593740 0.975216030 O3 O 1.072465390 0.924648710 0.204961370 O4 O 0.239547890 0.639945180 0.953104060 #END data_SH1_00571 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.2503 _cell_length_b 11.1319 _cell_length_c 27.4715 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.608405390 0.623926770 0.337669740 C2 C 0.557788430 0.558430320 0.346223600 C3 C 0.515503470 0.639315040 0.338523940 C4 C 0.466693760 0.599192020 0.344254440 C5 C 0.457790520 0.477189100 0.357863650 C6 C 0.500160410 0.395260520 0.365673150 C7 C 0.550846210 0.441955170 0.359166640 C8 C 0.590507820 0.750838850 0.324265950 C9 C 0.535538370 0.757131020 0.325075380 C10 C 0.511483530 0.862574470 0.314187770 C11 C 0.540944040 0.966153030 0.302040250 C12 C 0.596283590 0.960493760 0.301151920 C13 C 0.619777960 0.847301310 0.312908800 C14 C 0.643917880 0.621133090 0.381986960 C15 C 0.692047750 0.566657470 0.369192480 C16 C 0.729425340 0.555098850 0.403469680 C17 C 0.720625890 0.597099070 0.451856910 C18 C 0.672280380 0.652029520 0.464998500 C19 C 0.634149650 0.662085980 0.427556830 C20 C 0.641402790 0.565273630 0.298199680 C21 C 0.690507100 0.532448660 0.317887050 C22 C 0.725981700 0.478617560 0.288773290 C23 C 0.714230070 0.455090050 0.238927290 C24 C 0.664888380 0.487877810 0.218858530 C25 C 0.628852080 0.544395310 0.251043090 C26 C 0.653893770 0.464674570 0.170535070 C27 C 0.689258880 0.408506460 0.137955030 C28 C 0.748676650 0.400821880 0.207827060 C29 C 0.664152280 0.692415070 0.511964320 C30 C 0.701632810 0.683174370 0.549710220 C31 C 0.757098160 0.587712700 0.487983810 C32 C 0.491116750 0.277279980 0.378851230 C33 C 0.440953490 0.229193210 0.385498520 C34 C 0.409197490 0.431792930 0.364172110 C35 C 0.624454740 1.061332630 0.289335280 C36 C 0.601755480 1.174738140 0.277534830 C37 C 0.518606210 1.075140260 0.290718140 H1 H 0.434275940 0.658136500 0.338687710 H2 H 0.582911130 0.382154650 0.364832580 H3 H 0.470246270 0.869656010 0.314535440 H4 H 0.661007470 0.841392070 0.312434550 H5 H 0.765906230 0.514508770 0.394789210 H6 H 0.597859480 0.702798620 0.436690680 H7 H 0.763140260 0.453085370 0.302675300 H8 H 0.591862540 0.569485260 0.236710140 H9 H 0.794167610 0.548049590 0.481420000 H10 H 0.628307590 0.733440240 0.522122770 H11 H 0.617284040 0.488715270 0.155236430 H12 H 0.786295610 0.373422780 0.219687420 H13 H 0.762056310 0.339951600 0.138576660 H14 H 0.774713810 0.620752380 0.559432720 H15 H 0.530579440 1.250596500 0.271181600 H16 H 0.477657140 1.087471810 0.290489180 H17 H 0.665661450 1.058084310 0.288568360 H18 H 0.366220690 0.284141490 0.381530430 H19 H 0.375443050 0.486429980 0.359112820 H20 H 0.522380260 0.215561340 0.384750560 N1 N 0.747783340 0.628000500 0.533198570 N2 N 0.736595720 0.379751940 0.161094850 N3 N 0.401942850 0.316629050 0.376990500 N4 N 0.547261090 1.171122370 0.279419390 O1 O 0.683808410 0.383738590 0.094938420 O2 O 0.698749550 0.715401550 0.592137150 O3 O 0.428435590 0.127353720 0.396999710 O4 O 0.622604220 1.269106190 0.266631860 #END data_SH1_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 28.1673 _cell_length_b 8.5174 _cell_length_c 13.6168 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.642632950 0.290455560 0.091900020 C2 C 0.692140090 0.223560850 0.113064250 C3 C 0.723325140 0.250865420 0.030568160 C4 C 0.769335820 0.200478380 0.033958050 C5 C 0.786330590 0.120905010 0.119298390 C6 C 0.755149430 0.093011480 0.202612010 C7 C 0.706993900 0.148436710 0.195377950 C8 C 0.648879460 0.358863470 -0.011484200 C9 C 0.696836260 0.333724890 -0.045694430 C10 C 0.710118380 0.385720340 -0.136528980 C11 C 0.676393620 0.464820180 -0.197204240 C12 C 0.628063190 0.490540760 -0.163262710 C13 C 0.615855130 0.433478260 -0.067006730 C14 C 0.603083550 0.167113090 0.098268160 C15 C 0.568053380 0.213527940 0.170134660 C16 C 0.529580590 0.119959070 0.187582150 C17 C 0.524247390 -0.023515030 0.134473410 C18 C 0.559359790 -0.070984850 0.062026310 C19 C 0.599239680 0.031717500 0.046385210 C20 C 0.626436310 0.412283040 0.167774470 C21 C 0.582353910 0.363651270 0.212698530 C22 C 0.561550280 0.455567710 0.282740800 C23 C 0.583602780 0.599522130 0.311149310 C24 C 0.627970950 0.649228870 0.266253960 C25 C 0.648437010 0.548211410 0.192823330 C26 C 0.649034850 0.788855160 0.294310790 C27 C 0.629204650 0.890904780 0.367245870 C28 C 0.564126110 0.697063810 0.381639880 C29 C 0.553853840 -0.210165160 0.010991120 C30 C 0.514414810 -0.313882880 0.025556310 C31 C 0.486020710 -0.122666170 0.149150780 C32 C 0.771965120 0.015814750 0.284903450 C33 C 0.819764240 -0.040196990 0.293446120 C34 C 0.832544740 0.067376800 0.126698270 C35 C 0.595680720 0.567292820 -0.222606000 C36 C 0.607172010 0.624901060 -0.318592250 C37 C 0.687897120 0.519894590 -0.289733530 H1 H 0.793473790 0.219528850 -0.027022890 H2 H 0.683231840 0.128687760 0.256802880 H3 H 0.745917900 0.368313570 -0.163937040 H4 H 0.579974190 0.451595260 -0.040469380 H5 H 0.502770200 0.152155800 0.241177170 H6 H 0.625783940 -0.001776350 -0.007353040 H7 H 0.528445770 0.421686450 0.317600260 H8 H 0.681515200 0.583392050 0.158537610 H9 H 0.458201430 -0.096562280 0.201642690 H10 H 0.579780450 -0.246574310 -0.043090660 H11 H 0.682058730 0.826932170 0.261356470 H12 H 0.531176700 0.669250010 0.418860760 H13 H 0.571134960 0.902540910 0.458652720 H14 H 0.453793090 -0.328854360 0.109368240 H15 H 0.664185970 0.633853820 -0.412915090 H16 H 0.723047770 0.505841960 -0.320867100 H17 H 0.559620610 0.587036380 -0.198046070 H18 H 0.881480620 -0.045945240 0.212658500 H19 H 0.858183540 0.083081380 0.068180880 H20 H 0.749052730 -0.005538460 0.347313940 N1 N 0.481905510 -0.256933790 0.098139690 N2 N 0.585648880 0.831823640 0.406946050 N3 N 0.847573470 -0.007140130 0.207871820 N4 N 0.655452960 0.593924300 -0.345228460 O1 O 0.644505700 1.015998270 0.397701350 O2 O 0.505896330 -0.438796060 -0.014891540 O3 O 0.838430740 -0.109310330 0.361946190 O4 O 0.581725070 0.693802860 -0.377094880 #END data_SH1_00573 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2379 _cell_length_b 12.0589 _cell_length_c 24.4888 _cell_angle_alpha 90.0 _cell_angle_beta 109.3196 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613531510 0.249851910 0.857767540 C2 C 0.497008860 0.233943050 0.818825730 C3 C 0.444985800 0.340184860 0.803219390 C4 C 0.340318630 0.345147080 0.768546420 C5 C 0.282890640 0.244952650 0.747914040 C6 C 0.334725440 0.137721760 0.763439920 C7 C 0.445101060 0.137005290 0.800069130 C8 C 0.622484550 0.376514070 0.862730930 C9 C 0.521820490 0.427486180 0.830100750 C10 C 0.512089030 0.540313060 0.828639800 C11 C 0.601787550 0.607275330 0.859473200 C12 C 0.703354600 0.556555030 0.892407750 C13 C 0.709443560 0.437357190 0.892565470 C14 C 0.639867630 0.191441050 0.916463450 C15 C 0.726816040 0.113965290 0.924392960 C16 C 0.763232610 0.052762090 0.974010980 C17 C 0.714941960 0.065862600 1.017828440 C18 C 0.627402300 0.143686250 1.010150240 C19 C 0.591988940 0.206168590 0.957097620 C20 C 0.694751500 0.197489550 0.833038110 C21 C 0.760420910 0.117665870 0.873307840 C22 C 0.838358140 0.061030020 0.859806260 C23 C 0.854398720 0.081194190 0.805804560 C24 C 0.788613940 0.161413070 0.765059510 C25 C 0.707611040 0.218900150 0.781344310 C26 C 0.804805050 0.180303860 0.712873090 C27 C 0.884996540 0.123901510 0.695911160 C28 C 0.932061680 0.026242330 0.789906100 C29 C 0.581201260 0.155743000 1.052858600 C30 C 0.615344760 0.094294810 1.105930750 C31 C 0.748597780 0.006102390 1.068885080 C32 C 0.278374540 0.041185900 0.743228790 C33 C 0.168508320 0.040241850 0.706745640 C34 C 0.176860490 0.245083630 0.712720060 C35 C 0.789730630 0.622170240 0.922111890 C36 C 0.785198170 0.740897980 0.922465310 C37 C 0.596450220 0.721807030 0.859498570 H1 H 0.299409940 0.423894560 0.756199600 H2 H 0.485067470 0.057797270 0.812091140 H3 H 0.437362420 0.580633630 0.804454990 H4 H 0.784546130 0.398075490 0.916893190 H5 H 0.828419320 -0.005991420 0.981019820 H6 H 0.526789210 0.264593380 0.950613060 H7 H 0.888752700 0.000648560 0.889300460 H8 H 0.657797610 0.279032850 0.751502310 H9 H 0.813251400 -0.053641690 1.078227930 H10 H 0.516007320 0.213441790 1.047575720 H11 H 0.756281860 0.239830720 0.682239800 H12 H 0.984635710 -0.034844370 0.817587180 H13 H 1.002443130 0.006209570 0.727527220 H14 H 0.726864770 -0.024009390 1.146629070 H15 H 0.677475010 0.866578860 0.888676120 H16 H 0.524011790 0.766513810 0.836149240 H17 H 0.865681620 0.585254160 0.946756240 H18 H 0.047148240 0.150430220 0.668183500 H19 H 0.132013860 0.321138980 0.699022600 H20 H 0.316200310 -0.039051580 0.754525470 N1 N 0.701705950 0.020114720 1.109365800 N2 N 0.945373460 0.046849620 0.738820560 N3 N 0.124797810 0.149553800 0.693945870 N4 N 0.682107960 0.782741630 0.888890020 O1 O 0.906431450 0.133704910 0.651302220 O2 O 0.580822850 0.097953740 1.146404580 O3 O 0.111060630 -0.039191910 0.686433500 O4 O 0.855717180 0.806856890 0.946915240 #END data_SH1_00574 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.5296 _cell_length_b 27.9475 _cell_length_c 28.4714 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185612860 0.611845570 0.811754430 C2 C 0.280893120 0.588231010 0.811226530 C3 C 0.271891120 0.536745950 0.810930260 C4 C 0.348720670 0.508580210 0.810449440 C5 C 0.437671060 0.530302730 0.810247050 C6 C 0.447266070 0.582097340 0.810541000 C7 C 0.364195010 0.610167210 0.811040890 C8 C 0.121250120 0.568349130 0.811729270 C9 C 0.174136570 0.524571520 0.811234930 C10 C 0.130184580 0.481364240 0.811128830 C11 C 0.031958740 0.479778000 0.811503530 C12 C -0.021724750 0.523692240 0.812002370 C13 C 0.027873950 0.568283690 0.812100310 C14 C 0.170797430 0.645125860 0.853913410 C15 C 0.148656830 0.692870210 0.838065730 C16 C 0.132721680 0.728349500 0.870048190 C17 C 0.138070380 0.717951360 0.919074950 C18 C 0.160312860 0.669980550 0.935284850 C19 C 0.176507540 0.633879100 0.900178390 C20 C 0.169533040 0.645679270 0.770142570 C21 C 0.147885880 0.693209610 0.786769900 C22 C 0.131000850 0.729109890 0.755372690 C23 C 0.134893330 0.719366210 0.706181530 C24 C 0.156635100 0.671615740 0.689187440 C25 C 0.173850260 0.635048410 0.723698060 C26 C 0.160239110 0.662564570 0.641471940 C27 C 0.143323110 0.698489320 0.606606260 C28 C 0.118434470 0.754334860 0.672856180 C29 C 0.165311550 0.660291210 0.982846460 C30 C 0.149426710 0.695745480 1.018297450 C31 C 0.122580260 0.752468050 0.952970250 C32 C 0.533736350 0.602770400 0.810346670 C33 C 0.617176330 0.575429020 0.809852460 C34 C 0.517724250 0.503539480 0.809768680 C35 C -0.116825480 0.521754870 0.812358460 C36 C -0.167387210 0.477725620 0.812269320 C37 C -0.016088930 0.437062190 0.811417130 H1 H 0.343822720 0.469827240 0.810219560 H2 H 0.370016350 0.648848590 0.811262820 H3 H 0.168315940 0.447969810 0.810759550 H4 H -0.011014630 0.601397780 0.812472220 H5 H 0.115972890 0.764502910 0.859054550 H6 H 0.193190280 0.597899340 0.911612920 H7 H 0.114591520 0.765113410 0.766957360 H8 H 0.190160270 0.599222650 0.711672860 H9 H 0.105618000 0.789120360 0.944061120 H10 H 0.181808700 0.624707200 0.995281560 H11 H 0.176360660 0.627150840 0.628453610 H12 H 0.101765370 0.790866970 0.682365530 H13 H 0.110433720 0.769992290 0.602639280 H14 H 0.116624440 0.767181860 1.023436650 H15 H -0.143144150 0.405184460 0.811712370 H16 H 0.018316040 0.402660690 0.811061630 H17 H -0.157429910 0.554228000 0.812731180 H18 H 0.658769160 0.505047670 0.809239820 H19 H 0.517026370 0.464766590 0.809521490 H20 H 0.541642620 0.641284440 0.810560650 N1 N 0.128068300 0.741677080 0.998852120 N2 N 0.122576510 0.744159430 0.626802900 N3 N 0.600497990 0.524929360 0.809591250 N4 N -0.108518200 0.436634460 0.811771860 O1 O 0.144572820 0.694693760 0.563857140 O2 O 0.151944380 0.691380470 1.060978400 O3 O 0.696700800 0.589647540 0.809639530 O4 O -0.250664920 0.471669120 0.812557020 #END data_SH1_00575 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.2656 _cell_length_b 21.5502 _cell_length_c 14.5378 _cell_angle_alpha 90.0 _cell_angle_beta 28.9387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275567100 0.863965840 0.147533910 C2 C 0.239777160 0.831629400 0.317949640 C3 C 0.250856850 0.864530690 0.374940630 C4 C 0.223309240 0.843523000 0.524761720 C5 C 0.183633860 0.789009720 0.624278940 C6 C 0.172263750 0.755654950 0.567732450 C7 C 0.202385720 0.779697330 0.408995860 C8 C 0.308264840 0.918839580 0.113304560 C9 C 0.292790490 0.917934730 0.249638110 C10 C 0.317052360 0.962911740 0.244643970 C11 C 0.357662250 1.010657550 0.104250260 C12 C 0.373445260 1.011866410 -0.033427220 C13 C 0.346669280 0.963422490 -0.022134520 C14 C 0.324268110 0.821597290 -0.026288970 C15 C 0.308155930 0.817632320 -0.081881590 C16 C 0.345470010 0.782108290 -0.234269040 C17 C 0.400317110 0.749047960 -0.337866130 C18 C 0.416831690 0.752821160 -0.282747930 C19 C 0.375972040 0.790871370 -0.121166950 C20 C 0.229942060 0.883789140 0.185213690 C21 C 0.250395360 0.855712710 0.047632960 C22 C 0.216340820 0.867237530 0.055271610 C23 C 0.160582920 0.907078980 0.199683080 C24 C 0.139709440 0.935502210 0.338633290 C25 C 0.177251920 0.921886190 0.324411060 C26 C 0.085633780 0.974010410 0.477927180 C27 C 0.047664790 0.988099120 0.494351660 C28 C 0.124314360 0.920336940 0.214115480 C29 C 0.470057060 0.720620850 -0.384058180 C30 C 0.511277880 0.682523890 -0.545203020 C31 C 0.439758880 0.712427370 -0.493206340 C32 C 0.133764150 0.702904300 0.665065320 C33 C 0.103388890 0.678279310 0.823339800 C34 C 0.154566790 0.765680260 0.776854580 C35 C 0.412816050 1.058319330 -0.168797290 C36 C 0.439908990 1.106909310 -0.182256190 C37 C 0.383538030 1.057315220 0.092642240 H1 H 0.230877470 0.867391610 0.570383120 H2 H 0.194443720 0.755430800 0.364821880 H3 H 0.306156420 0.963277240 0.345434670 H4 H 0.357918350 0.963572930 -0.123646460 H5 H 0.334401320 0.778354140 -0.278913770 H6 H 0.387540180 0.794235830 -0.077977520 H7 H 0.230695960 0.846722180 -0.046379270 H8 H 0.162412090 0.942676760 0.426805550 H9 H 0.431059750 0.706960820 -0.544156190 H10 H 0.482772860 0.723117180 -0.344225070 H11 H 0.069685170 0.995398190 0.582034020 H12 H 0.136348050 0.901188340 0.116682990 H13 H 0.045784660 0.967428330 0.360970060 H14 H 0.519672750 0.655120340 -0.701639610 H15 H 0.440344610 1.135644550 -0.048380090 H16 H 0.374324850 1.060013980 0.189380740 H17 H 0.424860380 1.059645900 -0.271922650 H18 H 0.096380310 0.697537970 0.979460370 H19 H 0.160410340 0.787556570 0.828600360 H20 H 0.124990490 0.677735050 0.624141490 N1 N 0.491051130 0.681840010 -0.588038050 N2 N 0.072069380 0.957978160 0.351448450 N3 N 0.117481700 0.714296580 0.867853000 N4 N 0.421593480 1.101655240 -0.040903440 O1 O -0.000627260 1.021173090 0.610496530 O2 O 0.559189680 0.652187310 -0.644774220 O3 O 0.068665090 0.632432040 0.919385960 O4 O 0.475014510 1.150006770 -0.294874430 #END data_SH1_00576 loop_ _symmetry_equiv_pos_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 9.3481 _cell_length_b 31.5406 _cell_length_c 13.3336 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.918567320 0.375548420 0.399647280 C2 C 1.037840390 0.406188290 0.431038410 C3 C 0.991575920 0.449562510 0.418279000 C4 C 1.081811740 0.482128160 0.441920520 C5 C 1.221684620 0.473032080 0.479189300 C6 C 1.268986780 0.429455350 0.492231300 C7 C 1.169862240 0.396297670 0.466243740 C8 C 0.799268500 0.406057390 0.367600920 C9 C 0.845487200 0.449482480 0.379440490 C10 C 0.755220410 0.481948680 0.355098310 C11 C 0.615363700 0.472697440 0.318013850 C12 C 0.568108080 0.429068480 0.305899630 C13 C 0.667262530 0.396020340 0.332599290 C14 C 0.963833630 0.344813050 0.316355520 C15 C 0.946382710 0.301475910 0.349264940 C16 C 0.980662300 0.268839170 0.286353750 C17 C 1.033653840 0.277825700 0.188189040 C18 C 1.051488230 0.321364840 0.154547990 C19 C 1.013854770 0.354600350 0.223683680 C20 C 0.873353950 0.345134810 0.483614950 C21 C 0.890983800 0.301672850 0.451685090 C22 C 0.856818950 0.269278300 0.515322600 C23 C 0.803767480 0.278640090 0.613273530 C24 C 0.785739970 0.322305970 0.645928960 C25 C 0.823252200 0.355275960 0.576052750 C26 C 0.734294610 0.331023660 0.740956650 C27 C 0.696414820 0.298643410 0.811527570 C28 C 0.767556620 0.247115530 0.680743440 C29 C 1.102883180 0.329719410 0.059324880 C30 C 1.140904820 0.297070960 -0.010512870 C31 C 1.069976940 0.246044770 0.121425800 C32 C 1.404676200 0.420995100 0.528369470 C33 C 1.504799360 0.453565140 0.554623130 C34 C 1.317396600 0.504738080 0.504282010 C35 C 0.432434990 0.420457550 0.269929980 C36 C 0.332287210 0.452917330 0.242969250 C37 C 0.519629170 0.504297580 0.292226090 H1 H 1.049642860 0.514979070 0.433018960 H2 H 1.203285380 0.363608280 0.475485930 H3 H 0.787350560 0.514835180 0.363303100 H4 H 0.633881140 0.363293440 0.324056810 H5 H 0.968541710 0.236013610 0.309265610 H6 H 1.026462340 0.387264300 0.199899310 H7 H 0.869082490 0.236366500 0.493153260 H8 H 0.810494190 0.388028840 0.599101780 H9 H 1.060091100 0.212743170 0.140185890 H10 H 1.116546340 0.362011290 0.033547690 H11 H 0.720479420 0.363412400 0.766004120 H12 H 0.777586750 0.213743550 0.662734510 H13 H 0.691672190 0.233549210 0.821361030 H14 H 1.145922150 0.231941860 -0.018880780 H15 H 0.319295960 0.518021990 0.238813800 H16 H 0.545842720 0.537648680 0.298839990 H17 H 0.396209070 0.388097300 0.260631470 H18 H 1.517734020 0.518684830 0.557363940 H19 H 1.291149970 0.538060140 0.496951590 H20 H 1.440938370 0.388675220 0.538359530 N1 N 1.119569910 0.255419790 0.029528050 N2 N 0.717916010 0.256841120 0.772423100 N3 N 1.448326370 0.495260830 0.539170540 N4 N 0.388714520 0.494675080 0.257533660 O1 O 0.650299310 0.302524690 0.896780680 O2 O 1.187027360 0.300626130 -0.095840940 O3 O 1.626462630 0.449913840 0.586991100 O4 O 0.210644880 0.449132400 0.210668510 #END data_SH1_00577 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.4715 _cell_length_b 8.4739 _cell_length_c 39.9178 _cell_angle_alpha 90.0 _cell_angle_beta 148.3217 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.547265010 0.071040670 0.410811110 C2 C 0.430726410 0.008025180 0.354025940 C3 C 0.385617460 0.032435270 0.364457310 C4 C 0.282116890 -0.015253440 0.319531210 C5 C 0.219053760 -0.089146140 0.262395520 C6 C 0.263912720 -0.114099390 0.251566430 C7 C 0.373327070 -0.061703560 0.300364310 C8 C 0.563881000 0.134030260 0.454777870 C9 C 0.467149600 0.109601800 0.426149060 C10 C 0.464386140 0.157261790 0.457445620 C11 C 0.557434530 0.231142320 0.518430540 C12 C 0.655077580 0.256117430 0.547540400 C13 C 0.653846910 0.203750880 0.512619150 C14 C 0.630557640 -0.054793340 0.442433200 C15 C 0.688508560 -0.006018600 0.441721620 C16 C 0.766844490 -0.101235390 0.467602390 C17 C 0.790971570 -0.248766860 0.495270840 C18 C 0.732983470 -0.298630380 0.496163090 C19 C 0.651197780 -0.194051450 0.468275080 C20 C 0.563871800 0.196900540 0.391989750 C21 C 0.647671850 0.148099760 0.410831230 C22 C 0.675550270 0.243304640 0.398542960 C23 C 0.621471540 0.390852390 0.367051790 C24 C 0.537051940 0.440751350 0.347949520 C25 C 0.510707880 0.336186960 0.362001430 C26 C 0.485176500 0.583873280 0.317469650 C27 C 0.510274900 0.689482650 0.303079460 C28 C 0.646395890 0.491811470 0.353414360 C29 C 0.756986030 -0.441737780 0.523082870 C30 C 0.838082860 -0.547373720 0.551053740 C31 C 0.869442860 -0.349738380 0.522140050 C32 C 0.202148590 -0.185795150 0.196068890 C33 C 0.093141610 -0.238724070 0.146975300 C34 C 0.113915260 -0.139741630 0.215344280 C35 C 0.744742670 0.327797670 0.606620460 C36 C 0.747490350 0.380685870 0.642085990 C37 C 0.559133820 0.281689860 0.552217660 H1 H 0.246353040 0.001716650 0.326220190 H2 H 0.408122650 -0.079326800 0.293107820 H3 H 0.392729030 0.140280940 0.436976120 H4 H 0.725942450 0.221389000 0.533584960 H5 H 0.811533410 -0.067329690 0.467668150 H6 H 0.607113230 -0.229283990 0.468502340 H7 H 0.738213200 0.209373870 0.412205360 H8 H 0.447965080 0.371454900 0.348113760 H9 H 0.916559460 -0.322076230 0.523561760 H10 H 0.714309060 -0.479954850 0.523996900 H11 H 0.422231300 0.622125170 0.303051150 H12 H 0.708161490 0.464122390 0.365917430 H13 H 0.612962930 0.703118250 0.313921930 H14 H 0.948061550 -0.561057840 0.567411270 H15 H 0.648333960 0.387494010 0.633916540 H16 H 0.490022060 0.267820120 0.534154510 H17 H 0.817821450 0.346942440 0.628708330 H18 H -0.020487650 -0.245606460 0.127855720 H19 H 0.074080460 -0.125898330 0.219433420 H20 H 0.234760180 -0.204921450 0.187537690 N1 N 0.890457000 -0.487828390 0.547840150 N2 N 0.594193510 0.629911240 0.323728320 N3 N 0.056462280 -0.208917300 0.162067190 N4 N 0.647799880 0.350858720 0.609500380 O1 O 0.470184510 0.817810070 0.276569230 O2 O 0.866014550 -0.675707510 0.575999850 O3 O 0.031327590 -0.303003650 0.096385760 O4 O 0.821456390 0.444940860 0.694234800 #END data_SH1_00578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.2351 _cell_length_b 19.1356 _cell_length_c 9.1122 _cell_angle_alpha 90.0 _cell_angle_beta 70.2158 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144314680 0.220827490 0.463281420 C2 C 0.168361340 0.219819200 0.541785650 C3 C 0.194412420 0.180930690 0.447856860 C4 C 0.218612440 0.173491420 0.496470180 C5 C 0.217981650 0.204303910 0.640262860 C6 C 0.191840040 0.243519960 0.735412400 C7 C 0.166932270 0.249839140 0.679002840 C8 C 0.159415970 0.178363100 0.314509510 C9 C 0.188935770 0.155549630 0.308683060 C10 C 0.206369140 0.116753260 0.185337320 C11 C 0.195252290 0.098976780 0.062639690 C12 C 0.165563320 0.121753890 0.067712100 C13 C 0.148085970 0.162504240 0.200201830 C14 C 0.114064600 0.190303680 0.565838690 C15 C 0.090422460 0.241435380 0.589640890 C16 C 0.061529550 0.225015790 0.678043180 C17 C 0.054882790 0.157203130 0.746493830 C18 C 0.078562000 0.105470860 0.723034610 C19 C 0.108626130 0.125367520 0.628952790 C20 C 0.135419430 0.294837220 0.431014520 C21 C 0.103498890 0.305445870 0.507088170 C22 C 0.090762310 0.368117420 0.493496620 C23 C 0.109153450 0.422874510 0.403912550 C24 C 0.141296530 0.412576680 0.327015610 C25 C 0.153613400 0.345592220 0.344931610 C26 C 0.158904900 0.465956580 0.240548310 C27 C 0.147054260 0.532960930 0.221403230 C28 C 0.097459680 0.487333990 0.386266300 C29 C 0.071881710 0.039945590 0.789842800 C30 C 0.042105470 0.019195880 0.883821610 C31 C 0.026051770 0.137767940 0.836966190 C32 C 0.191459450 0.273144660 0.874489570 C33 C 0.216027370 0.267413570 0.932527560 C34 C 0.241832900 0.198420590 0.695087570 C35 C 0.155013000 0.104256610 -0.051735200 C36 C 0.172076370 0.063749500 -0.184495180 C37 C 0.211928000 0.059843270 -0.064923310 H1 H 0.238449580 0.144537140 0.428067310 H2 H 0.147246250 0.278902580 0.748413620 H3 H 0.228618550 0.098977460 0.178186490 H4 H 0.125891850 0.179946610 0.205977360 H5 H 0.043367100 0.262483110 0.697699590 H6 H 0.126574610 0.087467590 0.610199150 H7 H 0.066844430 0.377409640 0.549488670 H8 H 0.177540490 0.336962770 0.288396410 H9 H 0.007058930 0.172970040 0.860496770 H10 H 0.089339430 0.001059360 0.773096600 H11 H 0.182851120 0.458835410 0.182850290 H12 H 0.073772670 0.499556160 0.439461310 H13 H 0.106536110 0.584961760 0.289036160 H14 H -0.000736700 0.059820580 0.966038220 H15 H 0.213273980 0.015200120 -0.271664110 H16 H 0.234253450 0.040698810 -0.078244810 H17 H 0.132948500 0.120945600 -0.049093570 H18 H 0.258197920 0.223370210 0.870055460 H19 H 0.262191830 0.170163630 0.631788730 H20 H 0.172115060 0.302437910 0.946183060 N1 N 0.020446630 0.073606870 0.899923110 N2 N 0.115291340 0.537907130 0.301323360 N3 N 0.240625100 0.227942620 0.830794400 N4 N 0.200906930 0.043894520 -0.178672730 O1 O 0.160323870 0.583624690 0.148405090 O2 O 0.033597360 -0.036751620 0.948283540 O3 O 0.218205940 0.291183650 1.052707050 O4 O 0.165135520 0.045258360 -0.296108200 #END data_SH1_00579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9916 _cell_length_b 25.0619 _cell_length_c 26.1494 _cell_angle_alpha 90.0 _cell_angle_beta 143.8183 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730796700 0.375673430 0.634684260 C2 C 0.983653790 0.389925330 0.713190690 C3 C 1.106657160 0.353601200 0.783853610 C4 C 1.335497250 0.359154580 0.860422210 C5 C 1.451859940 0.400965480 0.870098000 C6 C 1.329183440 0.437674230 0.799258880 C7 C 1.088275740 0.430114130 0.719932540 C8 C 0.722556620 0.327336890 0.668065440 C9 C 0.946781750 0.315274010 0.756220230 C10 C 0.978085760 0.273471150 0.798644080 C11 C 0.788324450 0.241891930 0.755401420 C12 C 0.562150250 0.253796280 0.666678710 C13 C 0.538215310 0.298259950 0.624864380 C14 C 0.577547160 0.421717220 0.604672160 C15 C 0.416016260 0.434683410 0.515221050 C16 C 0.262564210 0.474757090 0.475351620 C17 C 0.262915180 0.503631090 0.522533940 C18 C 0.424980100 0.490801050 0.612580800 C19 C 0.583101030 0.448244980 0.651595990 C20 C 0.639469650 0.363719120 0.552811140 C21 C 0.453938640 0.399170500 0.483465500 C22 C 0.347343170 0.395367360 0.404358670 C23 C 0.420332200 0.356252790 0.390740110 C24 C 0.606939370 0.320434990 0.460229740 C25 C 0.713556660 0.326064420 0.542338220 C26 C 0.676307650 0.282698780 0.446356400 C27 C 0.572314010 0.276501980 0.365110000 C28 C 0.318637940 0.350646820 0.312028170 C29 C 0.423858880 0.519009930 0.657684310 C30 C 0.267844680 0.561483040 0.619964320 C31 C 0.111463190 0.544545330 0.485427190 C32 C 1.443511180 0.478034020 0.809313170 C33 C 1.683153830 0.486184910 0.887753150 C34 C 1.683230090 0.408438780 0.946126440 C35 C 0.379527780 0.222957430 0.625393160 C36 C 0.400021230 0.178561300 0.665944570 C37 C 0.810190870 0.199135750 0.795211970 H1 H 1.431792740 0.332397610 0.914481520 H2 H 0.994003750 0.457108970 0.666403140 H3 H 1.144759850 0.263581020 0.864864290 H4 H 0.370810340 0.307733070 0.558701390 H5 H 0.139489090 0.485277200 0.408230900 H6 H 0.705224900 0.438121490 0.718698470 H7 H 0.207577740 0.421518500 0.351216200 H8 H 0.852987620 0.299692280 0.594909940 H9 H -0.015035440 0.556763370 0.418735590 H10 H 0.543748950 0.509776430 0.724726270 H11 H 0.815023740 0.255846850 0.497641500 H12 H 0.178550480 0.375622440 0.256744010 H13 H 0.315375780 0.309681040 0.243179320 H14 H 0.004093480 0.600946730 0.503656990 H15 H 0.646294700 0.138868570 0.782633290 H16 H 0.972250900 0.187434950 0.861171480 H17 H 0.210486430 0.231478350 0.559365120 H18 H 1.957806300 0.453292860 1.009346700 H19 H 1.787880140 0.382974480 1.002161880 H20 H 1.353815740 0.505569160 0.756994620 N1 N 0.115636330 0.571033120 0.531352440 N2 N 0.390828320 0.313502380 0.301045500 N3 N 1.788294760 0.448114290 0.953423300 N4 N 0.628719480 0.170110250 0.752970440 O1 O 0.618783370 0.244862180 0.345471430 O2 O 0.251136470 0.588980050 0.653211310 O3 O 1.801410300 0.520178840 0.903966130 O4 O 0.252022340 0.148720100 0.636131610 #END data_SH1_00580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.1704 _cell_length_b 13.6591 _cell_length_c 13.4157 _cell_angle_alpha 102.1473 _cell_angle_beta 52.6124 _cell_angle_gamma 81.5603 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.232152080 0.366438820 0.551542200 C2 C 0.294194240 0.304079420 0.583843130 C3 C 0.235759070 0.238618880 0.653131340 C4 C 0.276852390 0.176221820 0.691474030 C5 C 0.377599540 0.176157990 0.662707270 C6 C 0.436870190 0.241833390 0.593000240 C7 C 0.390110960 0.306124760 0.554741550 C8 C 0.132056630 0.329599170 0.609785490 C9 C 0.136480820 0.254239810 0.669008830 C10 C 0.054912860 0.211141250 0.726963750 C11 C -0.034423510 0.240979860 0.728579350 C12 C -0.039426920 0.316780800 0.669169020 C13 C 0.048535860 0.359890260 0.609392780 C14 C 0.199037980 0.488075760 0.612756520 C15 C 0.246316510 0.530539930 0.507195060 C16 C 0.227119200 0.637788450 0.539614650 C17 C 0.160225850 0.707379030 0.678069470 C18 C 0.112360860 0.665212080 0.784858790 C19 C 0.135086460 0.551645830 0.745377060 C20 C 0.303349710 0.343987510 0.399764810 C21 C 0.310193680 0.442309270 0.376772080 C22 C 0.369925160 0.440543850 0.248042570 C23 C 0.425361900 0.341195800 0.136766010 C24 C 0.418844010 0.241918170 0.159131110 C25 C 0.354849400 0.248097110 0.296662120 C26 C 0.472860060 0.146132260 0.050644560 C27 C 0.536931030 0.138396190 -0.086905480 C28 C 0.486967060 0.334725060 0.004428260 C29 C 0.047690400 0.733307790 0.918630450 C30 C 0.024170140 0.846520160 0.959871840 C31 C 0.138079110 0.816533930 0.716653730 C32 C 0.534367330 0.241190990 0.565646610 C33 C 0.582166200 0.177751560 0.602932390 C34 C 0.422938930 0.114585950 0.699193600 C35 C -0.126308950 0.345129500 0.671263710 C36 C -0.214583920 0.303082450 0.730281320 C37 C -0.119171340 0.199866970 0.785851900 H1 H 0.234545700 0.126339560 0.743638670 H2 H 0.433177690 0.355604890 0.502668370 H3 H 0.056312420 0.154373370 0.772126560 H4 H 0.046183380 0.416534590 0.564607180 H5 H 0.261674260 0.671683350 0.462230970 H6 H 0.100092010 0.518765010 0.823640010 H7 H 0.376363740 0.513273560 0.228066380 H8 H 0.349049540 0.174869490 0.315278530 H9 H 0.170326740 0.854767520 0.643867490 H10 H 0.011668680 0.702741820 0.998885920 H11 H 0.468542770 0.071785740 0.066180590 H12 H 0.496294880 0.404636060 -0.021529840 H13 H 0.583225290 0.236172390 -0.194916840 H14 H 0.059074290 0.959966810 0.875021380 H15 H -0.263923010 0.198849710 0.828115580 H16 H -0.122094800 0.142983150 0.832365610 H17 H -0.130819980 0.401477360 0.627327680 H18 H 0.550448400 0.070742300 0.697945840 H19 H 0.384367210 0.063310020 0.751405500 H20 H 0.579131910 0.289773020 0.513813180 N1 N 0.074859690 0.880110930 0.847679090 N2 N 0.538270630 0.240168500 -0.098306780 N3 N 0.517836830 0.116094130 0.670849430 N4 N -0.202187600 0.229351070 0.785926120 O1 O 0.587822460 0.058891770 -0.190010090 O2 O -0.031340350 0.913958090 1.073984220 O3 O 0.667143980 0.170787100 0.584223560 O4 O -0.294936900 0.322122260 0.737997280 #END data_SH1_00581 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.3463 _cell_length_b 13.2799 _cell_length_c 51.9992 _cell_angle_alpha 90.0 _cell_angle_beta 148.3311 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.463140490 1.436904280 0.145359550 C2 C 0.630831810 1.426236630 0.193007130 C3 C 0.675181580 1.344612350 0.188950160 C4 C 0.820623450 1.321969820 0.227447790 C5 C 0.928126780 1.379328700 0.271570590 C6 C 0.884309570 1.461591590 0.275919630 C7 C 0.729724710 1.482412450 0.234312590 C8 C 0.416479520 1.352658560 0.113665820 C9 C 0.543927570 1.299562230 0.140365780 C10 C 0.527196950 1.221261070 0.118833910 C11 C 0.383379500 1.192372110 0.069927120 C12 C 0.254596800 1.245463330 0.042829250 C13 C 0.278145090 1.327407370 0.067163730 C14 C 0.394773040 1.427215290 0.152789980 C15 C 0.311988130 1.516761230 0.135518630 C16 C 0.241715190 1.524001660 0.138701640 C17 C 0.250608220 1.442732820 0.159139270 C18 C 0.333718670 1.352371400 0.176594370 C19 C 0.405752140 1.348480360 0.172422510 C20 C 0.410508520 1.541525270 0.121984210 C21 C 0.321627780 1.586758940 0.116656810 C22 C 0.263267490 1.680489760 0.096536010 C23 C 0.290642300 1.733260310 0.080868160 C24 C 0.379989360 1.688209240 0.086113070 C25 C 0.438907810 1.589304580 0.107527060 C26 C 0.405840710 1.739970610 0.070825230 C27 C 0.348161860 1.838442390 0.049439620 C28 C 0.234375540 1.828281360 0.060275710 C29 C 0.341618750 1.274096880 0.196322020 C30 C 0.270693630 1.276600480 0.200779550 C31 C 0.181655640 1.446003240 0.163243630 C32 C 0.989311660 1.516661300 0.318817780 C33 C 1.143626510 1.497057110 0.360603410 C34 C 1.076773980 1.359703450 0.311664280 C35 C 0.115805910 1.216881230 -0.004519680 C36 C 0.090199880 1.135540800 -0.029337960 C37 C 0.360027250 1.113723480 0.046351560 H1 H 0.856789070 1.261035940 0.225329530 H2 H 0.695008860 1.543490140 0.236889920 H3 H 0.621139090 1.180163840 0.138099460 H4 H 0.183394370 1.367867470 0.047523920 H5 H 0.178833790 1.590445460 0.125994150 H6 H 0.468245420 1.281688880 0.185253950 H7 H 0.196143810 1.716122710 0.092130780 H8 H 0.505781260 1.554518770 0.111722150 H9 H 0.117446030 1.510331110 0.151174920 H10 H 0.403176480 1.206509570 0.209416910 H11 H 0.472189940 1.707121470 0.074564170 H12 H 0.166727040 1.867482470 0.054987750 H13 H 0.220278540 1.945769620 0.030826570 H14 H 0.141032430 1.371478620 0.185490130 H15 H 0.207420870 1.030470210 -0.016661480 H16 H 0.449573230 1.070065960 0.063771630 H17 H 0.019230520 1.255895760 -0.025009410 H18 H 1.284144250 1.399982880 0.381902210 H19 H 1.119187610 1.299870840 0.311637700 H20 H 0.957873440 1.578041160 0.322435330 N1 N 0.191879040 1.368435230 0.182622430 N2 N 0.261920500 1.876187610 0.045867120 N3 N 1.175494120 1.414883510 0.352714710 N4 N 0.223504560 1.088183880 0.000320380 O1 O 0.363562980 1.890967230 0.034708760 O2 O 0.270021390 1.212537690 0.217453950 O3 O 1.245566920 1.540333230 0.400094220 O4 O -0.026451530 1.103799650 -0.070762880 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 8.5611 _cell_length_b 24.5288 _cell_length_c 37.0842 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.808560880 0.161298220 0.382464860 C2 C 0.934247630 0.152132190 0.411305680 C3 C 0.884787630 0.110488130 0.436382670 C4 C 0.979746180 0.095879410 0.464362500 C5 C 1.127695710 0.121966640 0.468637840 C6 C 1.178260280 0.163913340 0.443503200 C7 C 1.073925930 0.177818420 0.414482230 C8 C 0.682060330 0.120444640 0.393751810 C9 C 0.730369650 0.091082140 0.425632550 C10 C 0.634538630 0.052495330 0.440328860 C11 C 0.486825950 0.041421510 0.424016370 C12 C 0.437421920 0.070812870 0.391926090 C13 C 0.542641960 0.111063630 0.377500540 C14 C 0.749776580 0.220313340 0.380878940 C15 C 0.773388130 0.242638800 0.345239640 C16 C 0.729065050 0.294968110 0.337884770 C17 C 0.659467100 0.327327080 0.365567470 C18 C 0.635327980 0.305129530 0.401500160 C19 C 0.684067750 0.249790240 0.407865340 C20 C 0.868202770 0.152302510 0.343922760 C21 C 0.845909890 0.200994110 0.322610360 C22 C 0.891197780 0.201870040 0.287295050 C23 C 0.960492670 0.154496200 0.271649800 C24 C 0.983295160 0.105342210 0.292933860 C25 C 0.933568570 0.106514950 0.330008950 C26 C 1.050539740 0.059686420 0.277519430 C27 C 1.100763870 0.057749840 0.240676950 C28 C 1.008513810 0.153111300 0.236055500 C29 C 0.567809400 0.336814780 0.428114920 C30 C 0.518578320 0.391958210 0.422290990 C31 C 0.612385150 0.380505500 0.359624120 C32 C 1.321766600 0.188926290 0.447891340 C33 C 1.427157800 0.175636610 0.476600680 C34 C 1.228438260 0.108794980 0.496456710 C35 C 0.294133630 0.059770210 0.376338680 C36 C 0.187867610 0.019869220 0.390305890 C37 C 0.385225300 0.002814620 0.437744100 H1 H 0.945319530 0.064721890 0.483565800 H2 H 1.109686220 0.209008410 0.395475350 H3 H 0.668090550 0.029875270 0.464261990 H4 H 0.507761640 0.133387360 0.353581050 H5 H 0.745528230 0.312696260 0.311338570 H6 H 0.666998340 0.232551330 0.434501370 H7 H 0.875739660 0.237928080 0.270709590 H8 H 0.949635580 0.070227160 0.346292750 H9 H 0.625900720 0.400303780 0.333687580 H10 H 0.549312310 0.320683790 0.454947640 H11 H 1.068040240 0.022893190 0.293123570 H12 H 0.996014920 0.187865640 0.218246320 H13 H 1.108229510 0.107332580 0.195949890 H14 H 0.513091250 0.448923710 0.381575670 H15 H 0.173285540 -0.035110850 0.432082090 H16 H 0.412502760 -0.020970270 0.461550960 H17 H 0.256246480 0.081413680 0.352450860 H18 H 1.439983930 0.124098710 0.520284630 H19 H 1.200267350 0.078040950 0.516402620 H20 H 1.360519680 0.220193330 0.429335330 N1 N 0.547217670 0.410005370 0.386167530 N2 N 1.073382000 0.107982730 0.222044040 N3 N 1.366932200 0.134003950 0.499828080 N4 N 0.246981380 -0.006766810 0.421841040 O1 O 1.161124600 0.020032880 0.224273650 O2 O 0.458131650 0.423592950 0.443574720 O3 O 1.555787260 0.194843810 0.483116090 O4 O 0.059336720 0.006752220 0.378914650 #END data_SH1_00583 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3814 _cell_length_b 12.3557 _cell_length_c 22.7042 _cell_angle_alpha 90.0 _cell_angle_beta 72.984 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657823250 0.420307960 0.656392310 C2 C 0.678579920 0.298623620 0.648072850 C3 C 0.674918420 0.249316500 0.706412380 C4 C 0.691374160 0.140869560 0.709479010 C5 C 0.712154330 0.076816140 0.654815390 C6 C 0.715955470 0.125881820 0.595935380 C7 C 0.698078110 0.240438250 0.595174980 C8 C 0.641922720 0.435215240 0.725707050 C9 C 0.652465640 0.332954460 0.753951160 C10 C 0.641176180 0.327847210 0.815754380 C11 C 0.618952060 0.423940070 0.852114860 C12 C 0.608234540 0.527150040 0.824005510 C13 C 0.620852730 0.528198940 0.758725540 C14 C 0.740101770 0.490808720 0.616492850 C15 C 0.703821960 0.559912390 0.576822460 C16 C 0.765333270 0.629621230 0.537266910 C17 C 0.865375070 0.633702910 0.535416740 C18 C 0.902405830 0.564398400 0.575211480 C19 C 0.834636100 0.492381500 0.616047200 C20 C 0.570681840 0.456562950 0.635286720 C21 C 0.600080950 0.538939830 0.588328880 C22 C 0.533413510 0.582734770 0.562987640 C23 C 0.434823510 0.546644900 0.583157260 C24 C 0.404701910 0.463767160 0.630400060 C25 C 0.477720100 0.420233310 0.655634380 C26 C 0.309036820 0.429382660 0.649597120 C27 C 0.235359690 0.471740160 0.625024800 C28 C 0.364345320 0.588132320 0.559097970 C29 C 0.999420860 0.568996740 0.573057960 C30 C 1.067946510 0.640123180 0.532727230 C31 C 0.930834480 0.702707040 0.496301260 C32 C 0.736152870 0.063114240 0.543270180 C33 C 0.754141530 -0.050984170 0.543119300 C34 C 0.729394400 -0.033253220 0.655240450 C35 C 0.586696520 0.619729270 0.859640380 C36 C 0.573881570 0.620277080 0.924657510 C37 C 0.606754550 0.423470940 0.914836650 H1 H 0.689043040 0.101884700 0.752728630 H2 H 0.700607570 0.278420180 0.551677110 H3 H 0.648717550 0.252044150 0.838080100 H4 H 0.613134510 0.604439930 0.736967050 H5 H 0.739897560 0.682366050 0.506993840 H6 H 0.860949800 0.440088610 0.646058150 H7 H 0.553640320 0.644710190 0.527650420 H8 H 0.456583960 0.358367440 0.690916140 H9 H 0.909566850 0.757126610 0.465098630 H10 H 1.027718750 0.517766870 0.602484930 H11 H 0.285859180 0.367741220 0.684729230 H12 H 0.380331180 0.650067980 0.523756260 H13 H 0.220998670 0.583488850 0.561049620 H14 H 1.071990130 0.755637340 0.466733760 H15 H 0.577069090 0.514007040 0.993824970 H16 H 0.613434300 0.350243980 0.939555020 H17 H 0.578567030 0.696953900 0.839174530 H18 H 0.761310730 -0.172100300 0.603850820 H19 H 0.728009330 -0.076446580 0.697029470 H20 H 0.739150350 0.098829540 0.499215630 N1 N 1.024551910 0.704850200 0.495533100 N2 N 0.272141020 0.552659940 0.578931870 N3 N 0.748775590 -0.091526500 0.603112100 N4 N 0.585866120 0.515096470 0.947911500 O1 O 0.149269680 0.447774250 0.638308510 O2 O 1.154627000 0.651097020 0.526857850 O3 O 0.772558070 -0.114137810 0.499821660 O4 O 0.554891180 0.696413210 0.960532760 #END data_SH1_00584 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2778 _cell_length_b 30.9243 _cell_length_c 13.9093 _cell_angle_alpha 90.0 _cell_angle_beta 144.311 _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 0.603434900 0.117544760 0.674043290 C2 C 0.724095830 0.153406040 0.803459700 C3 C 0.628599590 0.184646340 0.785434520 C4 C 0.711607990 0.219446850 0.888796830 C5 C 0.892769340 0.224714250 1.014321010 C6 C 0.989732710 0.193401890 1.033205390 C7 C 0.896251630 0.157308920 0.921199100 C8 C 0.428855960 0.131644470 0.580201540 C9 C 0.447816660 0.171319600 0.648733430 C10 C 0.307459410 0.189652820 0.583197420 C11 C 0.142473440 0.169398200 0.446986650 C12 C 0.122407700 0.129462570 0.377364500 C13 C 0.274270230 0.111462620 0.450859100 C14 C 0.602113630 0.112921290 0.563238020 C15 C 0.651443490 0.069575750 0.574130300 C16 C 0.658749970 0.058414400 0.484861480 C17 C 0.617416580 0.089774670 0.381067820 C18 C 0.567649430 0.133462460 0.369476170 C19 C 0.561951260 0.143588850 0.466027770 C20 C 0.658719870 0.072207300 0.749318290 C21 C 0.686111710 0.044645510 0.688078360 C22 C 0.736260260 0.002680610 0.739604400 C23 C 0.761347470 -0.013692540 0.854019090 C24 C 0.734019440 0.013857040 0.916184270 C25 C 0.681219760 0.057815730 0.858052940 C26 C 0.758698850 -0.002321690 1.026979360 C27 C 0.811228890 -0.045968660 1.086239540 C28 C 0.812068190 -0.055883370 0.910339080 C29 C 0.527862160 0.163586140 0.268571400 C30 C 0.532818160 0.154111480 0.171594830 C31 C 0.622626390 0.080249250 0.288006440 C32 C 1.165144470 0.198811060 1.155169980 C33 C 1.260374720 0.234515500 1.267760370 C34 C 0.983302420 0.259311820 1.122285800 C35 C -0.037955080 0.110109310 0.245453160 C36 C -0.190531690 0.127538910 0.170682320 C37 C -0.003890500 0.186527650 0.375830220 H1 H 0.642834030 0.243368550 0.877828960 H2 H 0.966443850 0.133631530 0.933446830 H3 H 0.318265020 0.219438350 0.632414030 H4 H 0.261772020 0.081694500 0.400560220 H5 H 0.695436660 0.026077200 0.490876190 H6 H 0.525123750 0.176010100 0.458955220 H7 H 0.757686830 -0.018683000 0.695463960 H8 H 0.660212290 0.078831720 0.903065770 H9 H 0.658304880 0.048539550 0.289116480 H10 H 0.490658760 0.196189210 0.259049350 H11 H 0.738712530 0.017911090 1.074009120 H12 H 0.835328180 -0.078639040 0.870557200 H13 H 0.871905630 -0.101367910 1.058619330 H14 H 0.587248420 0.103131150 0.123677030 H15 H -0.263996510 0.179557080 0.196415830 H16 H -0.000830320 0.216157910 0.419764470 H17 H -0.054294200 0.080381840 0.192712720 H18 H 1.218995400 0.288898760 1.317759510 H19 H 0.921446280 0.284155800 1.117134350 H20 H 1.238523030 0.175693820 1.170284250 N1 N 0.583077280 0.110389760 0.191405020 N2 N 0.834723740 -0.070421040 1.018011570 N3 N 1.153722510 0.263457100 1.239213110 N4 N -0.157469800 0.166779560 0.247783110 O1 O 0.836842970 -0.063689940 1.183306940 O2 O 0.500661370 0.177909200 0.078866110 O3 O 1.414193390 0.242579020 1.379418030 O4 O -0.337786580 0.113404250 0.054690820 #END data_SH1_00585 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.1144 _cell_length_b 14.1153 _cell_length_c 40.3855 _cell_angle_alpha 90.0 _cell_angle_beta 118.4039 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393056350 1.065905150 0.610946170 C2 C 0.339115440 1.105650520 0.633192190 C3 C 0.410632950 1.097330990 0.673154870 C4 C 0.378416530 1.128597800 0.698237950 C5 C 0.273931450 1.169406500 0.684731620 C6 C 0.201515370 1.178015830 0.644549880 C7 C 0.239300890 1.144014800 0.619296030 C8 C 0.503002010 1.034002830 0.642472020 C9 C 0.510988870 1.053464570 0.678837330 C10 C 0.602768710 1.030535090 0.710940890 C11 C 0.690443370 0.987362020 0.708313280 C12 C 0.682982630 0.967561740 0.671809560 C13 C 0.584559500 0.993073760 0.638844520 C14 C 0.328803320 0.985627650 0.583992320 C15 C 0.303057430 1.009691810 0.545851730 C16 C 0.245831850 0.947758230 0.517206910 C17 C 0.211775230 0.859383130 0.525198260 C18 C 0.237399050 0.834678420 0.563517490 C19 C 0.297850340 0.902377750 0.592682740 C20 C 0.401286500 1.138360390 0.584126710 C21 C 0.347437910 1.103216890 0.545933760 C22 C 0.345043210 1.156841560 0.517389080 C23 C 0.395940320 1.247551270 0.525534650 C24 C 0.450292470 1.283385070 0.563906400 C25 C 0.450541050 1.224143430 0.592963440 C26 C 0.499320480 1.371338330 0.571487450 C27 C 0.499906240 1.431296150 0.542947980 C28 C 0.395977630 1.304796200 0.497750470 C29 C 0.204036790 0.748900960 0.570950830 C30 C 0.143814420 0.680642380 0.542302000 C31 C 0.153699390 0.794049460 0.497310600 C32 C 0.100487770 1.217639320 0.631767630 C33 C 0.061477420 1.251859420 0.656465520 C34 C 0.237162610 1.202193910 0.708843380 C35 C 0.768367980 0.925735600 0.669580080 C36 C 0.866935100 0.899846830 0.702066930 C37 C 0.785189030 0.962678860 0.739870620 H1 H 0.430608930 1.123157590 0.728391990 H2 H 0.186394590 1.149860640 0.589234470 H3 H 0.610791760 1.044413490 0.738593950 H4 H 0.577542580 0.978837060 0.611381130 H5 H 0.225455760 0.964146200 0.488319010 H6 H 0.317691280 0.885171660 0.621428830 H7 H 0.305133180 1.132063630 0.488465470 H8 H 0.490698200 1.249701510 0.621747210 H9 H 0.131103130 0.806580940 0.468008260 H10 H 0.222692510 0.729823060 0.599372350 H11 H 0.539989780 1.398671560 0.599948480 H12 H 0.357429590 1.283753420 0.468418030 H13 H 0.444110360 1.431295750 0.485692710 H14 H 0.080191380 0.664017120 0.485035170 H15 H 0.935474330 0.904294940 0.759828120 H16 H 0.797704150 0.974828570 0.768165450 H17 H 0.763642460 0.910695910 0.642551040 H18 H 0.112207760 1.264095950 0.713218910 H19 H 0.285715210 1.198593600 0.739178470 H20 H 0.045967940 1.224382050 0.601919240 N1 N 0.122709400 0.711448690 0.505638210 N2 N 0.444488480 1.389832240 0.506220800 N3 N 0.138476150 1.240262660 0.695354140 N4 N 0.866377060 0.922152650 0.736564200 O1 O 0.540255100 1.509659370 0.546284380 O2 O 0.110269520 0.603237940 0.545504480 O3 O -0.025504340 1.287898850 0.648464120 O4 O 0.947093050 0.862842820 0.703528840 #END data_SH1_00586 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.4128 _cell_length_b 18.5173 _cell_length_c 25.5234 _cell_angle_alpha 90.0 _cell_angle_beta 121.5647 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384894420 0.806381800 0.356044520 C2 C 0.297786950 0.824891630 0.354375060 C3 C 0.301162350 0.898254040 0.374757730 C4 C 0.230101330 0.925935840 0.376851410 C5 C 0.152742940 0.882010640 0.358823770 C6 C 0.148865040 0.808126040 0.338256370 C7 C 0.225479800 0.781531310 0.336884540 C8 C 0.438364960 0.877004080 0.379557080 C9 C 0.387240250 0.930165940 0.390173640 C10 C 0.422532250 0.997276660 0.411312190 C11 C 0.509987270 1.014454900 0.422793630 C12 C 0.561835520 0.961223110 0.412214560 C13 C 0.521636900 0.891314360 0.389935370 C14 C 0.434691170 0.741040760 0.396753860 C15 C 0.445731170 0.685818980 0.361222760 C16 C 0.488552730 0.622699990 0.388669310 C17 C 0.522213930 0.611728800 0.452494110 C18 C 0.511354460 0.667068640 0.488547700 C19 C 0.465745020 0.732586390 0.457464490 C20 C 0.368710290 0.782586110 0.293481230 C21 C 0.405325890 0.711257420 0.297984740 C22 C 0.398221590 0.679566740 0.247295300 C23 C 0.354500080 0.717293960 0.190032190 C24 C 0.317487650 0.789099560 0.185151490 C25 C 0.326737470 0.820104360 0.239897680 C26 C 0.275264400 0.825163170 0.129470530 C27 C 0.265409340 0.795187180 0.074502300 C28 C 0.345392060 0.687806730 0.137280560 C29 C 0.544212620 0.655899370 0.550332230 C30 C 0.589767750 0.591063450 0.582055830 C31 C 0.566091360 0.548922210 0.482619920 C32 C 0.073627680 0.766043470 0.320905000 C33 C -0.003248300 0.791562130 0.321964660 C34 C 0.078938650 0.907237330 0.360039630 C35 C 0.646468540 0.978418440 0.423476880 C36 C 0.687577940 1.047687040 0.445652820 C37 C 0.548976610 1.081501950 0.444201560 H1 H 0.230967690 0.980869740 0.391986030 H2 H 0.223780380 0.726558830 0.321669780 H3 H 0.385504820 1.038166840 0.419654700 H4 H 0.559315470 0.850930770 0.381784130 H5 H 0.497704650 0.580375700 0.363002450 H6 H 0.457020020 0.774456940 0.483614720 H7 H 0.425158120 0.626046170 0.249463390 H8 H 0.299551220 0.873613800 0.237129110 H9 H 0.577146470 0.504886700 0.459351710 H10 H 0.536488330 0.696743350 0.577582550 H11 H 0.247484650 0.878626240 0.125340150 H12 H 0.370940860 0.634632350 0.136716440 H13 H 0.297549500 0.702505040 0.045611620 H14 H 0.629124430 0.493881920 0.564399030 H15 H 0.659406570 1.145426160 0.470286170 H16 H 0.515185940 1.124364990 0.453343160 H17 H 0.685617950 0.939193330 0.415754890 H18 H -0.046698400 0.883639580 0.343860300 H19 H 0.076056970 0.961559740 0.374715460 H20 H 0.070054830 0.710986800 0.305523820 N1 N 0.597074280 0.540058890 0.542706920 N2 N 0.303927330 0.724519950 0.084022410 N3 N 0.007060880 0.864716510 0.342825250 N4 N 0.631363140 1.096179770 0.454598690 O1 O 0.229707180 0.821784860 0.023168180 O2 O 0.621372020 0.575303290 0.636044070 O3 O -0.072878050 0.759564940 0.307807950 O4 O 0.761298450 1.068839180 0.457161510 #END data_SH1_00587 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.7307 _cell_length_b 30.4696 _cell_length_c 17.0769 _cell_angle_alpha 90.0 _cell_angle_beta 53.3213 _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 0.487753220 1.372123580 0.053731680 C2 C 0.400156470 1.394928670 0.149075550 C3 C 0.428987350 1.439957580 0.149015680 C4 C 0.361848500 1.466360010 0.227419530 C5 C 0.263331420 1.449202360 0.309145480 C6 C 0.233778640 1.403914910 0.309721000 C7 C 0.307279370 1.377462920 0.225340930 C8 C 0.569675290 1.408936730 -0.000769860 C9 C 0.532786050 1.448536140 0.057257820 C10 C 0.593894600 1.485537730 0.022287810 C11 C 0.694119560 1.484805560 -0.071686060 C12 C 0.731765350 1.445068740 -0.130500760 C13 C 0.664405490 1.406972150 -0.090339550 C14 C 0.532286870 1.331179630 0.069805920 C15 C 0.520091160 1.293179350 0.026716410 C16 C 0.554637030 1.253052000 0.032628600 C17 C 0.602724430 1.248945300 0.081507880 C18 C 0.615270670 1.287047680 0.125044330 C19 C 0.577554120 1.328575320 0.116816600 C20 C 0.448864570 1.353448740 -0.003169010 C21 C 0.469005240 1.306815120 -0.017965660 C22 C 0.440427470 1.283534350 -0.067259030 C23 C 0.390676940 1.305532900 -0.103915650 C24 C 0.370156490 1.352461170 -0.089303790 C25 C 0.401800270 1.375486840 -0.036914390 C26 C 0.321916120 1.373445410 -0.125094950 C27 C 0.289862100 1.351085740 -0.177389470 C28 C 0.360086630 1.283601930 -0.154287830 C29 C 0.661958190 1.282710840 0.172211270 C30 C 0.699961060 1.241663240 0.181143400 C31 C 0.639124480 1.209150780 0.089650530 C32 C 0.138183560 1.387624020 0.389246720 C33 C 0.064032400 1.413443420 0.473861490 C34 C 0.192392660 1.474440970 0.390413640 C35 C 0.828951130 1.444713760 -0.221421400 C36 C 0.897073980 1.482295320 -0.262599010 C37 C 0.759194260 1.521286700 -0.110666930 H1 H 0.381645590 1.500293940 0.229176540 H2 H 0.286569280 1.343612930 0.224478420 H3 H 0.567996700 1.515697320 0.064430030 H4 H 0.691180090 1.377042010 -0.133160300 H5 H 0.546400460 1.224003690 0.000877240 H6 H 0.586234490 1.357350150 0.148851670 H7 H 0.454676890 1.248484570 -0.079343010 H8 H 0.387137750 1.410498540 -0.025333480 H9 H 0.633011680 1.179093860 0.059391000 H10 H 0.671681140 1.310862850 0.204855500 H11 H 0.306282050 1.408362100 -0.114615970 H12 H 0.372299770 1.248647770 -0.168488230 H13 H 0.291261110 1.288805950 -0.224752740 H14 H 0.710481700 1.176967310 0.141665400 H15 H 0.900251220 1.546537560 -0.227251380 H16 H 0.737466640 1.552248700 -0.071927170 H17 H 0.857709370 1.415309990 -0.265783110 H18 H 0.048785880 1.476164400 0.525493340 H19 H 0.207937050 1.508483460 0.396202910 H20 H 0.115424360 1.353965790 0.390413500 N1 N 0.684052300 1.206246510 0.136041240 N2 N 0.313416600 1.305130780 -0.187945560 N3 N 0.100269990 1.457441040 0.466271600 N4 N 0.853092420 1.519663630 -0.199276580 O1 O 0.246963490 1.366063770 -0.212103170 O2 O 0.742160760 1.233935080 0.220830230 O3 O -0.022052830 1.402672960 0.547794950 O4 O 0.983849900 1.485813130 -0.341486600 #END data_SH1_00588 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.5097 _cell_length_b 11.9221 _cell_length_c 23.9179 _cell_angle_alpha 90.0 _cell_angle_beta 94.4962 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308017650 0.335705070 0.852397820 C2 C 0.353133520 0.285879060 0.895124540 C3 C 0.326714360 0.210690540 0.932766190 C4 C 0.359329600 0.156948940 0.974301060 C5 C 0.419500240 0.175548290 0.980235550 C6 C 0.446388850 0.251102130 0.942504150 C7 C 0.410141410 0.305655200 0.899441430 C8 C 0.253020160 0.280943530 0.869662510 C9 C 0.265412180 0.207662370 0.917172730 C10 C 0.222285560 0.150177180 0.939439170 C11 C 0.165079470 0.162970220 0.915509550 C12 C 0.152284830 0.236578490 0.867689500 C13 C 0.199232530 0.295260640 0.845799200 C14 C 0.306164930 0.464274350 0.853438480 C15 C 0.315845200 0.508929570 0.798834260 C16 C 0.315970910 0.622253320 0.790419840 C17 C 0.306494330 0.695996220 0.835806240 C18 C 0.296718030 0.651655910 0.890878750 C19 C 0.297010100 0.531649170 0.897559510 C20 C 0.319767030 0.311713630 0.791364830 C21 C 0.324176340 0.415511560 0.760824820 C22 C 0.334597990 0.413412740 0.705446450 C23 C 0.341086710 0.308288770 0.678056410 C24 C 0.336702490 0.203479810 0.708524320 C25 C 0.325670780 0.210253120 0.766787720 C26 C 0.343063340 0.102125230 0.681599070 C27 C 0.354061100 0.093708890 0.623654900 C28 C 0.351692690 0.301218070 0.622104400 C29 C 0.287579930 0.723810330 0.934548800 C30 C 0.287140380 0.843448060 0.928705670 C31 C 0.306155890 0.811340650 0.829658580 C32 C 0.504697860 0.268532460 0.948621390 C33 C 0.541457780 0.215010510 0.991215160 C34 C 0.454548910 0.123406520 1.021512380 C35 C 0.096733810 0.248359660 0.844829850 C36 C 0.049463320 0.190664850 0.866038300 C37 C 0.119797470 0.106848710 0.936345920 H1 H 0.340524880 0.100065480 1.003115420 H2 H 0.429448900 0.362282620 0.870916300 H3 H 0.230465380 0.094616410 0.975113810 H4 H 0.190500870 0.350523960 0.810149170 H5 H 0.323141250 0.657910470 0.749813100 H6 H 0.289799380 0.497066210 0.938336310 H7 H 0.338101160 0.490187890 0.681570290 H8 H 0.322258160 0.132947320 0.790176940 H9 H 0.313058930 0.851586570 0.790132790 H10 H 0.280257710 0.691672770 0.975700950 H11 H 0.339879880 0.023634590 0.703890940 H12 H 0.355614390 0.375007020 0.596229370 H13 H 0.365385920 0.196781240 0.556415970 H14 H 0.296955010 0.963102220 0.868206330 H15 H 0.033498360 0.079039300 0.928536950 H16 H 0.125415540 0.050375310 0.971851600 H17 H 0.086750210 0.302931020 0.809236320 H18 H 0.536372780 0.103918020 1.056480930 H19 H 0.438154210 0.065844230 1.051417520 H20 H 0.525136450 0.324591750 0.920761120 N1 N 0.297126330 0.878718400 0.873085880 N2 N 0.357618190 0.201172480 0.597412760 N3 N 0.511025770 0.142469280 1.026124960 N4 N 0.066407300 0.120462060 0.912998750 O1 O 0.360405630 0.009559580 0.595652230 O2 O 0.279598940 0.914876900 0.964004540 O3 O 0.593106230 0.223904230 1.000558220 O4 O -0.000980600 0.194503740 0.849406410 #END data_SH1_00589 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 23.0578 _cell_length_b 11.7169 _cell_length_c 13.1524 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042108620 0.563084710 0.711685820 C2 C -0.017654860 0.619548680 0.702172800 C3 C -0.026508940 0.699812720 0.784111850 C4 C -0.077164200 0.759875690 0.790210700 C5 C -0.121146320 0.742827220 0.715307650 C6 C -0.112540010 0.662190610 0.632618200 C7 C -0.058410930 0.601055450 0.629615070 C8 C 0.066430950 0.619673520 0.807801810 C9 C 0.024981010 0.699895000 0.848788280 C10 C 0.037945670 0.760061550 0.934795500 C11 C 0.092557990 0.743178090 0.983720920 C12 C 0.134491180 0.662580480 0.942906500 C13 C 0.118733620 0.601315120 0.852142120 C14 C 0.039155400 0.432577250 0.719015910 C15 C 0.072298150 0.381025850 0.637883520 C16 C 0.075492070 0.264937350 0.630129810 C17 C 0.045956530 0.195153640 0.702522520 C18 C 0.012519640 0.246438050 0.784387430 C19 C 0.010519390 0.369120220 0.789194910 C20 C 0.080494180 0.580549430 0.617730540 C21 C 0.097609640 0.471634220 0.575860590 C22 C 0.132076660 0.467496740 0.491469390 C23 C 0.150995950 0.571200590 0.445088330 C24 C 0.133944400 0.681134820 0.486805360 C25 C 0.097605270 0.680849540 0.575808480 C26 C 0.152501950 0.781061780 0.441289280 C27 C 0.188668980 0.783052590 0.352692050 C28 C 0.185900610 0.572049800 0.359584420 C29 C -0.015917630 0.178073820 0.854102250 C30 C -0.014434770 0.055861460 0.850546440 C31 C 0.047713140 0.077268540 0.698326980 C32 C -0.155418200 0.646315290 0.560479520 C33 C -0.209558530 0.706358100 0.562211770 C34 C -0.173232260 0.801281550 0.717770730 C35 C 0.187259540 0.646881440 0.990876300 C36 C 0.203707820 0.707058140 1.081250420 C37 C 0.107950080 0.801751270 1.070927500 H1 H -0.084881190 0.820660970 0.850997480 H2 H -0.051228810 0.540573660 0.568494150 H3 H 0.007566450 0.820820610 0.967107380 H4 H 0.149460760 0.540850520 0.820613640 H5 H 0.100092910 0.224112700 0.569900370 H6 H -0.014209940 0.408872860 0.849723780 H7 H 0.145536230 0.386790830 0.458540590 H8 H 0.084462930 0.762039290 0.607982970 H9 H 0.071563040 0.031904040 0.639955320 H10 H -0.040918010 0.215384260 0.915324870 H11 H 0.140057950 0.863331240 0.471729500 H12 H 0.200653330 0.494151610 0.323472750 H13 H 0.228602080 0.670719880 0.254901870 H14 H 0.021031220 -0.072555770 0.763799660 H15 H 0.170538410 0.827436270 1.179213640 H16 H 0.079384310 0.863368600 1.106530870 H17 H 0.218775990 0.587102390 0.961125520 H18 H -0.251865990 0.826726040 0.648695500 H19 H -0.183307780 0.862929840 0.776597010 H20 H -0.149450160 0.586509850 0.498624990 N1 N 0.019511540 0.013729920 0.767456870 N2 N 0.203045520 0.670899720 0.317525760 N3 N -0.213844520 0.783537330 0.646299080 N4 N 0.159629320 0.784175570 1.115353430 O1 O 0.207585640 0.865377220 0.306300390 O2 O -0.037664980 -0.012713050 0.907464060 O3 O -0.250284970 0.699403250 0.503096210 O4 O 0.248737070 0.700251540 1.129839160 #END data_SH1_00590 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0464 _cell_length_b 13.8025 _cell_length_c 23.8182 _cell_angle_alpha 90.0 _cell_angle_beta 116.0786 _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 0.185017590 0.987387100 0.935451740 C2 C 0.152838510 1.062376830 0.884049220 C3 C 0.151994920 1.155459090 0.911400100 C4 C 0.125383530 1.232939580 0.873772450 C5 C 0.098497680 1.221326260 0.807456410 C6 C 0.099176150 1.127860400 0.779594360 C7 C 0.127782070 1.048533470 0.821277070 C8 C 0.202455120 1.047586420 0.995069510 C9 C 0.182380220 1.146404280 0.979381390 C10 C 0.193313600 1.212696570 1.025748280 C11 C 0.224615260 1.183744320 1.089598760 C12 C 0.244954430 1.084412470 1.105742400 C13 C 0.232309560 1.017370930 1.055163590 C14 C 0.146434750 0.899216170 0.932025830 C15 C 0.174699780 0.811250910 0.925894540 C16 C 0.147764090 0.723799650 0.922029450 C17 C 0.091682770 0.719953350 0.924092640 C18 C 0.062971290 0.808188840 0.930261750 C19 C 0.093184010 0.898470550 0.934147420 C20 C 0.238341480 0.940373570 0.930646650 C21 C 0.230976490 0.836453110 0.925047690 C22 C 0.273573940 0.780138780 0.920133850 C23 C 0.325241490 0.824545910 0.920560780 C24 C 0.332958750 0.929093170 0.926182520 C25 C 0.286802440 0.985172680 0.931236320 C26 C 0.383163750 0.971367710 0.926539410 C27 C 0.429559720 0.916761480 0.921554060 C28 C 0.369731860 0.771083810 0.915717970 C29 C 0.008659160 0.803655140 0.932218810 C30 C -0.022081450 0.714503020 0.928413040 C31 C 0.062438200 0.633464980 0.920389340 C32 C 0.073002070 1.117395770 0.715313320 C33 C 0.044328150 1.195482850 0.673088290 C34 C 0.070950050 1.297235620 0.767167890 C35 C 0.275235630 1.057132350 1.167729530 C36 C 0.288227620 1.122811970 1.218692430 C37 C 0.236893600 1.247789370 1.138394510 H1 H 0.124147420 1.303612740 0.893151560 H2 H 0.128721930 0.978295760 0.801333850 H3 H 0.178708330 1.287358810 1.015203640 H4 H 0.247135150 0.942984700 1.066312760 H5 H 0.168062780 0.656683330 0.917399480 H6 H 0.072439170 0.965018130 0.938757450 H7 H 0.269101870 0.701930450 0.915876750 H8 H 0.291801730 1.063242050 0.935472520 H9 H 0.080570000 0.564291090 0.915736460 H10 H -0.013086450 0.868897360 0.936805860 H11 H 0.389341020 1.049114230 0.930700980 H12 H 0.367651570 0.692862910 0.911357960 H13 H 0.450223360 0.775058570 0.912661420 H14 H -0.011392560 0.568321850 0.919705380 H15 H 0.275222790 1.265956100 1.233475280 H16 H 0.223401160 1.323116060 1.130668810 H17 H 0.290565630 0.983384850 1.180250830 H18 H 0.025932150 1.340236650 0.675805980 H19 H 0.068369940 1.369310730 0.783853530 H20 H 0.073261540 1.048146790 0.694099030 N1 N 0.009713850 0.631994020 0.922453860 N2 N 0.417858640 0.814779660 0.916238690 N3 N 0.046012480 1.284234520 0.704964490 N4 N 0.266430220 1.218562300 1.198030950 O1 O 0.475522960 0.945967390 0.921339770 O2 O -0.069838760 0.701738820 0.929621210 O3 O 0.019913550 1.194800000 0.615978140 O4 O 0.314424640 1.107051590 1.274799160 #END data_SH1_00591 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.096 _cell_length_b 8.7228 _cell_length_c 27.1922 _cell_angle_alpha 90.0 _cell_angle_beta 93.0313 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147211120 1.010074530 0.364064240 C2 C 0.178275750 0.881983100 0.357854500 C3 C 0.217402760 0.927747710 0.378979340 C4 C 0.249597060 0.830183350 0.377457260 C5 C 0.244327160 0.683183840 0.354917700 C6 C 0.205035610 0.636333310 0.333581470 C7 C 0.172091810 0.743311760 0.336142960 C8 C 0.172777420 1.133858100 0.390987600 C9 C 0.214035460 1.081974910 0.399270770 C10 C 0.242068360 1.174964660 0.422821300 C11 C 0.230347840 1.323263140 0.439139820 C12 C 0.188877710 1.376256640 0.430931450 C13 C 0.160507100 1.273937880 0.405943800 C14 C 0.127160200 1.065368320 0.315101440 C15 C 0.083764330 1.047738320 0.315358990 C16 C 0.059905290 1.090206340 0.275131640 C17 C 0.078091780 1.151940160 0.232981170 C18 C 0.121747640 1.170028070 0.232458300 C19 C 0.145535080 1.123544830 0.275756900 C20 C 0.110630560 0.959045730 0.392314170 C21 C 0.073642680 0.982628030 0.362638330 C22 C 0.037276680 0.944642580 0.380826910 C23 C 0.036081940 0.881674730 0.429198860 C24 C 0.073185290 0.857618560 0.459280130 C25 C 0.110710210 0.899542900 0.438418880 C26 C 0.071689710 0.796542140 0.506078410 C27 C 0.034640940 0.754121530 0.527459850 C28 C 0.000136540 0.841161250 0.449445620 C29 C 0.139053220 1.229948440 0.191448760 C30 C 0.115879970 1.276823150 0.148025530 C31 C 0.055410440 1.196817200 0.191280220 C32 C 0.200261150 0.493717360 0.311835160 C33 C 0.232683660 0.385732270 0.308933860 C34 C 0.275849800 0.579913980 0.352338180 C35 C 0.177843780 1.520083330 0.446888110 C36 C 0.205647350 1.623495820 0.471813560 C37 C 0.257455490 1.422087600 0.463157140 H1 H 0.279296030 0.861814970 0.393057190 H2 H 0.142570020 0.710335210 0.320426300 H3 H 0.273248800 1.138702460 0.429494410 H4 H 0.129446520 1.311513200 0.399497630 H5 H 0.027238310 1.078127600 0.274396050 H6 H 0.178140940 1.136179720 0.276031530 H7 H 0.009065240 0.961222850 0.359281080 H8 H 0.138685290 0.882431000 0.460320110 H9 H 0.022720200 1.187424670 0.188470390 H10 H 0.171514310 1.243897730 0.190682540 H11 H 0.099127830 0.778171580 0.528770760 H12 H -0.028918520 0.855122010 0.429656210 H13 H -0.026555590 0.752767890 0.509581890 H14 H 0.056478620 1.287106420 0.121764940 H15 H 0.265650460 1.632606660 0.495666430 H16 H 0.288933830 1.392052100 0.470806120 H17 H 0.147058330 1.560631220 0.440963140 H18 H 0.293284850 0.367468940 0.329187210 H19 H 0.306118500 0.605258510 0.367274520 H20 H 0.171145810 0.457720720 0.295847770 N1 N 0.073325540 1.254542900 0.152153570 N2 N -0.000089850 0.782134780 0.495046980 N3 N 0.270025800 0.442389460 0.330911090 N4 N 0.245591870 1.560961190 0.478109840 O1 O 0.029655400 0.699621220 0.568087320 O2 O 0.127752580 1.330786700 0.109916360 O3 O 0.232045950 0.257572060 0.290770360 O4 O 0.199399970 1.752179230 0.487449830 #END data_SH1_00592 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2346 _cell_length_b 12.758 _cell_length_c 33.6683 _cell_angle_alpha 90.0 _cell_angle_beta 23.6624 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294936850 0.373533650 0.222986820 C2 C 0.147863970 0.382960420 0.328198370 C3 C 0.120703370 0.283101930 0.361034200 C4 C -0.004872870 0.273890900 0.453140530 C5 C -0.108745220 0.363326710 0.516514660 C6 C -0.082145690 0.464086060 0.483968590 C7 C 0.051822540 0.469655360 0.386274600 C8 C 0.348845330 0.257636170 0.199257260 C9 C 0.243779250 0.206363250 0.282077040 C10 C 0.270275750 0.102339290 0.276625230 C11 C 0.402082710 0.044846800 0.188808860 C12 C 0.508331270 0.095928410 0.105157810 C13 C 0.475232110 0.205637010 0.114632170 C14 C 0.226894750 0.404934440 0.215330440 C15 C 0.337397150 0.489008000 0.144713140 C16 C 0.300188020 0.529116250 0.126432820 C17 C 0.151861560 0.487503040 0.177416550 C18 C 0.040061130 0.402880360 0.248587200 C19 C 0.084897970 0.363384740 0.265194520 C20 C 0.456131420 0.448624580 0.149174450 C21 C 0.477762780 0.515763800 0.104206060 C22 C 0.613983000 0.588935250 0.035877490 C23 C 0.734395870 0.598571820 0.009315370 C24 C 0.713457450 0.531268540 0.054263590 C25 C 0.567825600 0.455436790 0.125826550 C26 C 0.830805320 0.541259700 0.028021360 C27 C 0.976488940 0.616254800 -0.043028130 C28 C 0.874532720 0.671257810 -0.059364900 C29 C -0.103261900 0.363140210 0.297555290 C30 C -0.149961460 0.401434430 0.282014020 C31 C 0.108107330 0.525090600 0.161786740 C32 C -0.183475390 0.550207810 0.545933220 C33 C -0.317393070 0.546184400 0.643383530 C34 C -0.237631400 0.358487480 0.610432280 C35 C 0.635648840 0.039527240 0.020452030 C36 C 0.670478070 -0.069681340 0.009657690 C37 C 0.434500000 -0.060547300 0.179251750 H1 H -0.027861110 0.199770100 0.479559560 H2 H 0.073516130 0.544159290 0.360747000 H3 H 0.193126420 0.061999150 0.337795600 H4 H 0.553188650 0.245039230 0.052999470 H5 H 0.381112020 0.592267260 0.073750430 H6 H 0.003004700 0.300289390 0.318017490 H7 H 0.633123310 0.640308620 0.001025120 H8 H 0.550153960 0.404564590 0.160106590 H9 H 0.184062210 0.587965160 0.110116840 H10 H -0.187304700 0.300154590 0.350663420 H11 H 0.816405100 0.491557820 0.061034370 H12 H 0.900066400 0.724537440 -0.096476640 H13 H 1.088030680 0.732080630 -0.133307210 H14 H -0.063274850 0.512471280 0.198885640 H15 H 0.582188550 -0.189867330 0.089414790 H16 H 0.361611890 -0.104816050 0.237849050 H17 H 0.715443990 0.076796200 -0.042227720 H18 H -0.427522760 0.439617290 0.737153690 H19 H -0.266320740 0.286663740 0.640675600 H20 H -0.164736720 0.625561020 0.522430680 N1 N -0.032191540 0.484457590 0.210788260 N2 N 0.985761540 0.678611120 -0.082935610 N3 N -0.333401370 0.443877470 0.668472040 N4 N 0.559355380 -0.112682580 0.095765990 O1 O 1.087696400 0.632072290 -0.071796290 O2 O -0.272505760 0.372675140 0.320696680 O3 O -0.414238410 0.616557590 0.704185820 O4 O 0.778624210 -0.127105640 -0.061042300 #END data_SH1_00593 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.1772 _cell_length_b 27.6817 _cell_length_c 16.1144 _cell_angle_alpha 131.8422 _cell_angle_beta 83.9892 _cell_angle_gamma 134.5328 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181068680 0.712675090 0.450979550 C2 C 0.171165650 0.755813950 0.574079680 C3 C 0.061363070 0.765043860 0.567379670 C4 C 0.034583960 0.802098210 0.667486880 C5 C 0.115605670 0.831550700 0.778409050 C6 C 0.226279190 0.822471230 0.785829240 C7 C 0.250298890 0.782985590 0.677798740 C8 C 0.065208690 0.698263210 0.373283460 C9 C -0.003531870 0.729795780 0.444419100 C10 C -0.110498570 0.723294550 0.392597630 C11 C -0.153757570 0.685239110 0.268066900 C12 C -0.085057650 0.653361940 0.195908050 C13 C 0.027083410 0.661743250 0.254780210 C14 C 0.426216970 0.803572350 0.515838060 C15 C 0.444835780 0.742387420 0.449726900 C16 C 0.649624120 0.806759490 0.491855310 C17 C 0.844442360 0.934478140 0.601281660 C18 C 0.826985190 0.996671220 0.668296700 C19 C 0.607425070 0.924740700 0.620097520 C20 C 0.061673010 0.593044100 0.340732790 C21 C 0.221615120 0.613474740 0.342507910 C22 C 0.150602940 0.518566650 0.252162880 C23 C -0.081969390 0.399458470 0.156318270 C24 C -0.243917580 0.378205020 0.153927850 C25 C -0.160551260 0.481221770 0.251210470 C26 C -0.468772040 0.262495440 0.060697040 C27 C -0.554865670 0.158878750 -0.036870930 C28 C -0.163099420 0.300136530 0.062623720 C29 C 1.016710070 1.120391690 0.774168100 C30 C 1.236587230 1.193480450 0.823544390 C31 C 1.055799600 1.004075090 0.648039930 C32 C 0.304149940 0.851225670 0.893710360 C33 C 0.281792930 0.890681400 1.002147340 C34 C 0.093056580 0.869534620 0.882491770 C35 C -0.127786130 0.616606500 0.075367740 C36 C -0.239154160 0.607712490 0.015224510 C37 C -0.261376400 0.677014180 0.211002740 H1 H -0.047298230 0.809781870 0.664828310 H2 H 0.332392480 0.775671390 0.681627870 H3 H -0.163839320 0.746480420 0.444052540 H4 H 0.079544370 0.638334100 0.202392940 H5 H 0.668117730 0.762957280 0.443899540 H6 H 0.591178320 0.969575210 0.668863500 H7 H 0.267348100 0.531506660 0.251400660 H8 H -0.278897220 0.467091340 0.250915100 H9 H 1.084302970 0.965278020 0.604074600 H10 H 1.005550480 1.167554080 0.824726890 H11 H -0.590688860 0.245692550 0.058061530 H12 H -0.054435340 0.307633430 0.057177530 H13 H -0.440709770 0.116877520 -0.094613450 H14 H 1.390335880 1.174345840 0.784772780 H15 H -0.378807310 0.635184370 0.052665480 H16 H -0.318285550 0.699005130 0.257832020 H17 H -0.077352920 0.592679980 0.020857680 H18 H 0.153648490 0.924405390 1.061408430 H19 H 0.012840130 0.878865430 0.885164630 H20 H 0.386753060 0.844772300 0.900203930 N1 N 1.236170480 1.124074250 0.751174640 N2 N -0.382766700 0.189103890 -0.026360300 N3 N 0.170890690 0.896659080 0.985610610 N4 N -0.299907810 0.640928900 0.093713400 O1 O -0.748384770 0.053280310 -0.123379660 O2 O 1.414813140 1.302572880 0.915582280 O3 O 0.343511200 0.918305240 1.101795910 O4 O -0.285541540 0.576616450 -0.089921680 #END data_SH1_00594 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.0392 _cell_length_b 13.1715 _cell_length_c 16.7331 _cell_angle_alpha 90.0 _cell_angle_beta 70.4609 _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 0.712183240 0.788703330 0.923710670 C2 C 0.766277520 0.718632500 0.853674150 C3 C 0.783937240 0.625428120 0.889918180 C4 C 0.831429370 0.551973660 0.838477000 C5 C 0.863388580 0.567903310 0.748954420 C6 C 0.845869160 0.661518220 0.712022330 C7 C 0.795522730 0.736505390 0.768956640 C8 C 0.700844310 0.725560930 1.003809850 C9 C 0.743865820 0.629667510 0.981850640 C10 C 0.741844560 0.561450820 1.043996770 C11 C 0.697066600 0.585496500 1.130500160 C12 C 0.653619100 0.681863350 1.153078920 C13 C 0.657673760 0.751105130 1.085247700 C14 C 0.752011740 0.892742300 0.925416030 C15 C 0.697955190 0.972771860 0.915612960 C16 C 0.721536910 1.071926690 0.915342340 C17 C 0.799701760 1.095831830 0.924793470 C18 C 0.854429860 1.015684790 0.934694730 C19 C 0.826705260 0.912463890 0.934550180 C20 C 0.629599850 0.817871720 0.911920570 C21 C 0.622999390 0.926926050 0.907346080 C22 C 0.553968400 0.969437430 0.896857880 C23 C 0.488620120 0.905563120 0.890460200 C24 C 0.494827980 0.795741560 0.895011380 C25 C 0.568821220 0.754738410 0.906111780 C26 C 0.431186240 0.734571370 0.888734010 C27 C 0.357096230 0.773979860 0.877667540 C28 C 0.417394010 0.944478270 0.879786700 C29 C 0.929997230 1.039664530 0.943809090 C30 C 0.958647390 1.141916000 0.944100190 C31 C 0.826685150 1.194823580 0.924993490 C32 C 0.877133080 0.676183780 0.625241500 C33 C 0.927344960 0.602451270 0.567584210 C34 C 0.911786590 0.496174830 0.693930500 C35 C 0.610430100 0.704393940 1.237050970 C36 C 0.605693540 0.636462850 1.305411880 C37 C 0.692942570 0.519319120 1.195945710 H1 H 0.845591510 0.481302760 0.864121040 H2 H 0.781812560 0.806785950 0.742546460 H3 H 0.773637670 0.488908350 1.029173560 H4 H 0.625651220 0.823336070 1.100885890 H5 H 0.682072590 1.133439010 0.908076350 H6 H 0.866703310 0.851692400 0.941852960 H7 H 0.547496800 1.051128260 0.893230820 H8 H 0.574529940 0.673002900 0.909651980 H9 H 0.789930010 1.259215140 0.917993360 H10 H 0.971189050 0.980587090 0.951225510 H11 H 0.435186800 0.652746440 0.892041250 H12 H 0.407559730 1.025330030 0.875739750 H13 H 0.304954270 0.911750470 0.866124230 H14 H 0.919791220 1.287827070 0.934071260 H15 H 0.647669630 0.494997080 1.324288860 H16 H 0.723446600 0.445934370 1.184927410 H17 H 0.577882710 0.775903620 1.254538170 H18 H 0.976431080 0.460229840 0.570144980 H19 H 0.927899570 0.424312060 0.715923970 H20 H 0.864460480 0.745581580 0.597106300 N1 N 0.900521150 1.215101090 0.934003840 N2 N 0.356903810 0.882592180 0.873945550 N3 N 0.941033030 0.513186400 0.609976370 N4 N 0.650348830 0.543920500 1.276756160 O1 O 0.297282580 0.727704160 0.871383700 O2 O 1.023662350 1.171990290 0.951600630 O3 O 0.958124920 0.607026850 0.490417650 O4 O 0.569727840 0.648093560 1.381349860 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 33.9237 _cell_length_b 26.5751 _cell_length_c 9.2683 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.884107650 0.582412120 0.739493100 C2 C 0.915285740 0.620892870 0.692733680 C3 C 0.954389410 0.600516670 0.712806090 C4 C 0.986672390 0.628703660 0.677770980 C5 C 0.981517210 0.678271600 0.621386490 C6 C 0.942250180 0.699028830 0.600884340 C7 C 0.909210770 0.667807160 0.639447250 C8 C 0.909583080 0.537891530 0.788408480 C9 C 0.950897550 0.549690980 0.771381840 C10 C 0.978865550 0.515079380 0.808715380 C11 C 0.967022380 0.467326720 0.864470490 C12 C 0.925494780 0.455186580 0.881907400 C13 C 0.897195520 0.492948270 0.841006280 C14 C 0.856529720 0.602098700 0.857845060 C15 C 0.816032130 0.599949990 0.809974350 C16 C 0.786474680 0.615781020 0.899178310 C17 C 0.795851890 0.634394080 1.039567210 C18 C 0.836544200 0.636664160 1.088487160 C19 C 0.866589930 0.619539720 0.990404370 C20 C 0.855032610 0.568774770 0.618954930 C21 C 0.815115420 0.579546320 0.663691530 C22 C 0.784424380 0.570168960 0.572150670 C23 C 0.792045400 0.549725450 0.432434350 C24 C 0.832143600 0.538787530 0.386665570 C25 C 0.863434130 0.549340240 0.487129100 C26 C 0.839199790 0.518998160 0.251111280 C27 C 0.808448400 0.508251830 0.149667080 C28 C 0.762119900 0.539508900 0.335436440 C29 C 0.845304210 0.654752220 1.224662150 C30 C 0.815810130 0.671961400 1.323759170 C31 C 0.767127780 0.650893240 1.134290810 C32 C 0.937586200 0.747078480 0.546216390 C33 C 0.970104530 0.778705620 0.507240510 C34 C 1.013131800 0.708449010 0.584145270 C35 C 0.914342760 0.408826430 0.935993980 C36 C 0.942073680 0.370777160 0.977277370 C37 C 0.994060080 0.430897970 0.903967680 H1 H 1.016356010 0.614270100 0.691823820 H2 H 0.879706140 0.682661160 0.624884360 H3 H 1.010086440 0.523015920 0.796969510 H4 H 0.866093220 0.484560640 0.853264290 H5 H 0.755821720 0.614557200 0.865797070 H6 H 0.897102850 0.620958410 1.025028340 H7 H 0.754175330 0.577925900 0.603157190 H8 H 0.893526070 0.541417380 0.454863280 H9 H 0.736078060 0.650538890 1.106830290 H10 H 0.875493280 0.656596460 1.262125500 H11 H 0.868933450 0.510721830 0.215983440 H12 H 0.731400220 0.546489160 0.360491220 H13 H 0.748045440 0.512923230 0.134319940 H14 H 0.755568230 0.680228950 1.334409950 H15 H 1.002088900 0.359835740 0.984787190 H16 H 1.025572970 0.436730050 0.894629200 H17 H 0.883513620 0.399412800 0.949399530 H18 H 1.030740220 0.776783960 0.504349770 H19 H 1.043390510 0.696029690 0.595837580 H20 H 0.908490340 0.762883930 0.530532390 N1 N 0.776797470 0.668217580 1.265736470 N2 N 0.770145710 0.520284160 0.204684240 N3 N 1.007414220 0.754942740 0.531342990 N4 N 0.982082150 0.386293350 0.956108720 O1 O 0.811129470 0.490900320 0.027977050 O2 O 0.820019050 0.688581910 1.445704380 O3 O 0.969567870 0.821400300 0.458351420 O4 O 0.935721150 0.328823350 1.025921860 #END data_SH1_00596 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.384 _cell_length_b 12.2475 _cell_length_c 25.5197 _cell_angle_alpha 90.0 _cell_angle_beta 145.0839 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289767410 0.695543720 0.414978860 C2 C 0.318252690 0.719466150 0.402612060 C3 C 0.325126130 0.619922510 0.382555910 C4 C 0.349723650 0.622686870 0.368985730 C5 C 0.368531650 0.724284370 0.374750470 C6 C 0.361752210 0.824804420 0.394906270 C7 C 0.335576250 0.817499440 0.408628060 C8 C 0.281112040 0.571718630 0.399845770 C9 C 0.302380520 0.529452790 0.380855900 C10 C 0.298872630 0.420438350 0.365182290 C11 C 0.274121530 0.348814740 0.367680830 C12 C 0.252626070 0.390769990 0.386750990 C13 C 0.257331700 0.506241780 0.402801510 C14 C 0.322410920 0.731072990 0.508568160 C15 C 0.291846890 0.807618070 0.497128780 C16 C 0.313506730 0.849844710 0.572158520 C17 C 0.366374030 0.817902360 0.661647770 C18 C 0.397372440 0.740893530 0.673689540 C19 C 0.372736370 0.698792070 0.592451040 C20 C 0.237293200 0.759940220 0.348878650 C21 C 0.239727050 0.825297730 0.399345400 C22 C 0.196989530 0.889373700 0.353557370 C23 C 0.150065490 0.891305420 0.255818640 C24 C 0.147325970 0.825740700 0.204565120 C25 C 0.193419580 0.759617420 0.256033770 C26 C 0.101691290 0.828220270 0.109915810 C27 C 0.055434770 0.893509200 0.057516030 C28 C 0.105660970 0.954651460 0.205982460 C29 C 0.448537120 0.710494700 0.760661410 C30 C 0.473721140 0.751520830 0.842302350 C31 C 0.390260520 0.858038010 0.739950090 C32 C 0.380120160 0.922763620 0.400345010 C33 C 0.406262890 0.931645320 0.386903990 C34 C 0.393707110 0.731842980 0.361643430 C35 C 0.228729800 0.320699180 0.389003540 C36 C 0.223680050 0.205571020 0.373208480 C37 C 0.269482780 0.237823550 0.352332630 H1 H 0.355376380 0.549074230 0.353830550 H2 H 0.330167670 0.891630060 0.423718160 H3 H 0.314532170 0.386649560 0.350765160 H4 H 0.241530590 0.538992370 0.417134770 H5 H 0.291384790 0.907473090 0.565417800 H6 H 0.395254900 0.641281130 0.600101590 H7 H 0.197808710 0.939219370 0.389856670 H8 H 0.192096540 0.710175830 0.218963900 H9 H 0.370098590 0.915706580 0.737385250 H10 H 0.471946100 0.653228340 0.770378220 H11 H 0.099239420 0.779734950 0.071112220 H12 H 0.104217290 1.005986350 0.238528300 H13 H 0.029714320 1.001549350 0.078115740 H14 H 0.457241430 0.856376210 0.880259610 H15 H 0.242780830 0.091160630 0.343784870 H16 H 0.284377690 0.199600740 0.337647000 H17 H 0.212603700 0.351088590 0.403134720 H18 H 0.429399160 0.833290610 0.357778630 H19 H 0.400433090 0.661134270 0.346345380 H20 H 0.375274070 0.998050000 0.415305140 N1 N 0.440057060 0.826559900 0.823281450 N2 N 0.062053450 0.954897870 0.114063090 N3 N 0.411003120 0.828513860 0.367478820 N4 N 0.245997930 0.172356840 0.355095500 O1 O 0.013241450 0.902169720 -0.025582420 O2 O 0.518326840 0.730718160 0.922054930 O3 O 0.424005670 1.013054840 0.390005290 O4 O 0.203534940 0.136313920 0.373465860 #END data_SH1_00597 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.8898 _cell_length_b 20.157 _cell_length_c 14.5717 _cell_angle_alpha 90.0 _cell_angle_beta 63.541 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341946780 0.194022520 0.002301570 C2 C 0.422314320 0.144485330 -0.051810670 C3 C 0.385090950 0.079670140 -0.055457660 C4 C 0.444862500 0.027920230 -0.100572050 C5 C 0.544033540 0.038296670 -0.143935980 C6 C 0.582009040 0.103394810 -0.140555150 C7 C 0.516066870 0.156265920 -0.092173370 C8 C 0.254865430 0.150573540 0.029163260 C9 C 0.282556640 0.083399000 -0.005880810 C10 C 0.215641460 0.036257740 0.010256680 C11 C 0.118485760 0.053779040 0.061808610 C12 C 0.090088640 0.121289040 0.097296320 C13 C 0.163302020 0.169094240 0.078415820 C14 C 0.344128960 0.226905570 0.096131900 C15 C 0.349404220 0.298176620 0.084346410 C16 C 0.352104300 0.337322530 0.159510810 C17 C 0.349672530 0.307413280 0.249489730 C18 C 0.344357870 0.235714860 0.261885070 C19 C 0.341692090 0.196689680 0.180481440 C20 C 0.346502120 0.254126960 -0.064300820 C21 C 0.350860870 0.314845250 -0.013893810 C22 C 0.355364320 0.374588040 -0.060113350 C23 C 0.355743770 0.376596740 -0.158248080 C24 C 0.351370730 0.315689150 -0.209443080 C25 C 0.346699810 0.254040210 -0.157505530 C26 C 0.351791400 0.318190630 -0.304484330 C27 C 0.356414910 0.379058210 -0.357357360 C28 C 0.360226870 0.435651090 -0.208539290 C29 C 0.342032080 0.207253340 0.349333820 C30 C 0.344630730 0.245269800 0.431141710 C31 C 0.352202020 0.344623230 0.327958000 C32 C 0.678169990 0.112906130 -0.182772230 C33 C 0.744875530 0.060903220 -0.231225110 C34 C 0.607738300 -0.012283030 -0.190510410 C35 C -0.004197360 0.137734580 0.147134730 C36 C -0.078044670 0.090848190 0.166617560 C37 C 0.047827090 0.008089620 0.080187490 H1 H 0.418685020 -0.021240740 -0.104306740 H2 H 0.543110130 0.205151500 -0.088944880 H3 H 0.234597230 -0.014543390 -0.015310810 H4 H 0.143449350 0.219683130 0.104339850 H5 H 0.356075510 0.390972220 0.152514650 H6 H 0.337734580 0.143140070 0.188386410 H7 H 0.358694200 0.420900220 -0.023868360 H8 H 0.343388090 0.208116310 -0.194519660 H9 H 0.356157060 0.398308980 0.325158550 H10 H 0.338071570 0.153940180 0.359319970 H11 H 0.348561540 0.273149610 -0.343249150 H12 H 0.363675790 0.483350630 -0.176072470 H13 H 0.363798410 0.479547140 -0.337116330 H14 H 0.351703390 0.342801470 0.468847520 H15 H -0.094296270 -0.007834820 0.142011620 H16 H 0.062574520 -0.043273640 0.056432230 H17 H -0.026085420 0.187836700 0.173855820 H18 H 0.746821550 -0.038442300 -0.264633370 H19 H 0.585666770 -0.062306500 -0.196465110 H20 H 0.707164530 0.161159310 -0.180668230 N1 N 0.349814180 0.315162510 0.411754570 N2 N 0.360488770 0.436067020 -0.300831600 N3 N 0.700671430 -0.001107010 -0.230665020 N4 N -0.043007600 0.025956130 0.128861780 O1 O 0.357232600 0.387285510 -0.440827490 O2 O 0.343004400 0.225734290 0.511292370 O3 O 0.830668010 0.063449390 -0.270839200 O4 O -0.163014090 0.099607200 0.209556670 #END data_SH1_00598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 35.7395 _cell_length_b 14.4322 _cell_length_c 13.0799 _cell_angle_alpha 93.6362 _cell_angle_beta 60.3387 _cell_angle_gamma 40.6031 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236419710 0.083856850 0.477682020 C2 C 0.299821620 0.019065420 0.312714380 C3 C 0.362688020 -0.162683700 0.149132100 C4 C 0.425514230 -0.246851330 -0.014326860 C5 C 0.428613280 -0.154287020 -0.022356110 C6 C 0.365552980 0.028661940 0.141724230 C7 C 0.300671190 0.111343870 0.310515220 C8 C 0.269797680 -0.080298780 0.390830200 C9 C 0.344298280 -0.223517940 0.196967770 C10 C 0.384399090 -0.382841860 0.092616740 C11 C 0.352272750 -0.406731950 0.176195450 C12 C 0.277320630 -0.263185330 0.371234260 C13 C 0.237417660 -0.097982040 0.475088100 C14 C 0.258216210 0.063835470 0.559345930 C15 C 0.162322760 0.278510900 0.755202400 C16 C 0.163968260 0.298501900 0.855618220 C17 C 0.260779200 0.106417810 0.765974250 C18 C 0.357603420 -0.110192350 0.568898720 C19 C 0.351662390 -0.122358790 0.469355840 C20 C 0.117837410 0.332858800 0.647833490 C21 C 0.076364380 0.443245750 0.809385220 C22 C -0.028199040 0.666784680 0.976750850 C23 C -0.095974520 0.790143810 0.990849850 C24 C -0.054792930 0.680169170 0.828850760 C25 C 0.055923720 0.444406750 0.655778540 C26 C -0.121113380 0.801205760 0.844020390 C27 C -0.231483510 1.035892570 1.015035540 C28 C -0.202387050 1.016631780 1.156682330 C29 C 0.450939290 -0.295168810 0.483436860 C30 C 0.458399190 -0.286324540 0.580183640 C31 C 0.267005450 0.116996380 0.860816540 C32 C 0.369143290 0.117076340 0.132433180 C33 C 0.433223620 0.037003360 -0.034264230 C34 C 0.490772800 -0.232966780 -0.184059850 C35 C 0.246724420 -0.287706920 0.450818460 C36 C 0.285574160 -0.451128280 0.349709680 C37 C 0.390320020 -0.565103310 0.077188750 H1 H 0.473487840 -0.383305410 -0.139155310 H2 H 0.253104000 0.247732390 0.434273410 H3 H 0.440459110 -0.492502470 -0.053263660 H4 H 0.181456090 0.010552050 0.620717070 H5 H 0.093033870 0.457851100 1.002883880 H6 H 0.423081660 -0.282515470 0.322280570 H7 H -0.061297420 0.753622670 1.100165710 H8 H 0.088025050 0.359582430 0.533497570 H9 H 0.198814720 0.271412290 1.007816310 H10 H 0.523444100 -0.457158200 0.336831760 H11 H -0.091261830 0.720966990 0.724301200 H12 H -0.239709600 1.111906090 1.284217720 H13 H -0.342150600 1.294369760 1.287937830 H14 H 0.362982210 -0.057122420 0.843491330 H15 H 0.387001860 -0.700329380 0.085811720 H16 H 0.446384490 -0.679000120 -0.068685060 H17 H 0.190984770 -0.181729290 0.595863770 H18 H 0.537913710 -0.201398840 -0.306653710 H19 H 0.540231390 -0.368703900 -0.312753980 H20 H 0.322517880 0.253264690 0.253745500 N1 N 0.359147120 -0.066410660 0.772942500 N2 N -0.264301320 1.128503130 1.165909380 N3 N 0.492155050 -0.142728520 -0.187613240 N4 N 0.358716660 -0.583844110 0.159391990 O1 O -0.297177850 1.159161690 1.044840880 O2 O 0.535863040 -0.437428830 0.519751370 O3 O 0.442665180 0.101559730 -0.058795600 O4 O 0.264377210 -0.487862920 0.404853270 #END data_SH1_00599 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0326 _cell_length_b 27.8991 _cell_length_c 37.2836 _cell_angle_alpha 90.0 _cell_angle_beta 46.6786 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037666490 0.125884690 0.121802010 C2 C 0.211836360 0.128477170 0.087253940 C3 C 0.278427540 0.152963820 0.042151700 C4 C 0.432976970 0.159251860 0.006076830 C5 C 0.527911240 0.141513190 0.013229560 C6 C 0.461697760 0.116834240 0.058528700 C7 C 0.298277550 0.111137110 0.095389590 C8 C 0.011922070 0.151503000 0.091611430 C9 C 0.156012940 0.167066160 0.044821160 C10 C 0.159310370 0.190779690 0.012045930 C11 C 0.019845220 0.200048100 0.024314820 C12 C -0.125608360 0.184490870 0.071339060 C13 C -0.122886030 0.159644730 0.104571040 C14 C -0.024468450 0.074490530 0.136120920 C15 C -0.134429340 0.068919570 0.189066010 C16 C -0.204191660 0.025703490 0.209832310 C17 C -0.167814820 -0.013780320 0.178954430 C18 C -0.057263430 -0.008438710 0.125637270 C19 C 0.013037300 0.037823170 0.105593530 C20 C -0.048598010 0.149069960 0.172223870 C21 C -0.149200770 0.114586660 0.211173130 C22 C -0.237212940 0.127794500 0.259255450 C23 C -0.229097810 0.175747160 0.270708190 C24 C -0.128111440 0.210649110 0.231701860 C25 C -0.037792570 0.194937780 0.181653930 C26 C -0.121107400 0.256996810 0.243196710 C27 C -0.210090120 0.273289920 0.292772230 C28 C -0.315545540 0.191059790 0.318704360 C29 C -0.022864710 -0.046906330 0.096068490 C30 C -0.091627630 -0.093209250 0.115338320 C31 C -0.234954250 -0.058305090 0.197979690 C32 C 0.554672570 0.099789760 0.065080160 C33 C 0.717500170 0.105117220 0.028822730 C34 C 0.684951490 0.146869900 -0.022034560 C35 C -0.260016500 0.193652960 0.082857710 C36 C -0.264999060 0.218322720 0.050265620 C37 C 0.016465470 0.223890930 -0.007446970 H1 H 0.485813700 0.177519390 -0.028133850 H2 H 0.246884630 0.092825750 0.129408700 H3 H 0.266030380 0.202844580 -0.023337870 H4 H -0.230266300 0.147773410 0.139807390 H5 H -0.287175330 0.020585620 0.249495810 H6 H 0.095769610 0.042474810 0.065909730 H7 H -0.313693920 0.102576090 0.289187850 H8 H 0.038156930 0.220477280 0.152082380 H9 H -0.318485110 -0.065489710 0.237242380 H10 H 0.059242940 -0.043310250 0.056345170 H11 H -0.046322320 0.283251790 0.214443830 H12 H -0.393751440 0.167475560 0.350028390 H13 H -0.369320980 0.247292040 0.363667080 H14 H -0.248298360 -0.127306700 0.182309970 H15 H -0.117820460 0.249609380 -0.018433770 H16 H 0.119359970 0.236738330 -0.043220310 H17 H -0.368885360 0.182227510 0.117756960 H18 H 0.886406300 0.133902840 -0.040350620 H19 H 0.743887110 0.164782150 -0.056848560 H20 H 0.506551050 0.081373050 0.098657300 N1 N -0.198573070 -0.094817900 0.168057270 N2 N -0.305598060 0.236387450 0.328405020 N3 N 0.771476710 0.129818660 -0.014321260 N4 N -0.116417050 0.232126310 0.005058730 O1 O -0.213352560 0.313031350 0.307245610 O2 O -0.070305820 -0.129520190 0.092992130 O3 O 0.810417390 0.091652040 0.030532850 O4 O -0.375955760 0.228349620 0.056424830 #END data_SH1_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 8.7247 _cell_length_b 14.0715 _cell_length_c 59.4737 _cell_angle_alpha 90.0 _cell_angle_beta 30.4332 _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 0.682072110 0.519068920 0.341379470 C2 C 0.603181580 0.503451310 0.376197620 C3 C 0.367404950 0.432892610 0.408150620 C4 C 0.262460680 0.408069080 0.442214490 C5 C 0.386959450 0.452195260 0.446008080 C6 C 0.624321130 0.523266100 0.413971200 C7 C 0.727016330 0.546902470 0.378701730 C8 C 0.466171800 0.449899540 0.356863570 C9 C 0.283522930 0.400096330 0.396310170 C10 C 0.074948370 0.334749510 0.415743080 C11 C 0.038872090 0.316072710 0.396860200 C12 C 0.221903020 0.365925570 0.357162550 C13 C 0.438383740 0.434087350 0.337969530 C14 C 0.642675160 0.622435750 0.338726310 C15 C 0.924373140 0.658987130 0.294307610 C16 C 0.939811360 0.750210050 0.284584380 C17 C 0.676515160 0.808967680 0.318506910 C18 C 0.392207290 0.772662060 0.363287700 C19 C 0.387858530 0.676088890 0.371819680 C20 C 1.016306240 0.500488290 0.293729790 C21 C 1.153163870 0.584315680 0.266754970 C22 C 1.451297620 0.583279360 0.222987970 C23 C 1.626101470 0.499070540 0.204155580 C24 C 1.489893250 0.414430360 0.231100670 C25 C 1.175005770 0.419187430 0.277024390 C26 C 1.661229370 0.333250700 0.212534100 C27 C 1.974846010 0.327171040 0.166907400 C28 C 1.928657860 0.494049170 0.160069000 C29 C 0.138540800 0.830160650 0.395894980 C30 C 0.138498600 0.926429650 0.388035820 C31 C 0.679208350 0.901782720 0.310522910 C32 C 0.743315630 0.565574510 0.417952980 C33 C 0.644016770 0.542980800 0.452820630 C34 C 0.289287240 0.429804480 0.479808850 C35 C 0.185174150 0.347298430 0.339141750 C36 C -0.029050440 0.279730360 0.357771330 C37 C -0.168683960 0.250695570 0.415140170 H1 H 0.085541050 0.355276400 0.466646790 H2 H 0.903900660 0.599749040 0.354501640 H3 H -0.065026490 0.296384770 0.445384710 H4 H 0.576860010 0.471950730 0.308359020 H5 H 1.148661970 0.779362380 0.251485900 H6 H 0.177825810 0.647800840 0.405023650 H7 H 1.559441740 0.645298330 0.202017380 H8 H 1.069597520 0.356743850 0.297624060 H9 H 0.881030000 0.934609550 0.278155820 H10 H -0.074176770 0.803829940 0.429329910 H11 H 1.562050130 0.269871100 0.232297360 H12 H 2.048341160 0.553692860 0.137597290 H13 H 2.309146620 0.410855040 0.110910350 H14 H 0.432141100 1.023352430 0.336923950 H15 H -0.350414760 0.186544120 0.410285090 H16 H -0.314340250 0.210360820 0.444689690 H17 H 0.320251320 0.384010530 0.309602790 H18 H 0.337542960 0.455611700 0.507435630 H19 H 0.113516110 0.377691710 0.505105750 H20 H 0.920049660 0.618549870 0.394286280 N1 N 0.428105930 0.955444050 0.343067260 N2 N 2.087649390 0.413896180 0.143234580 N3 N 0.410450020 0.472448180 0.482569390 N4 N -0.197788460 0.234542090 0.396670450 O1 O 2.147456420 0.259839910 0.147022940 O2 O -0.069951530 0.983450880 0.414038060 O3 O 0.731760400 0.575457120 0.459626070 O4 O -0.080973070 0.257577960 0.344853550 #END data_SH1_00601 loop_ _symmetry_equiv_pos_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 16.4194 _cell_length_b 13.1725 _cell_length_c 15.5956 _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 0.865154080 0.249966080 0.251961740 C2 C 0.916533420 0.344287950 0.271919910 C3 C 0.896633900 0.383165270 0.355977230 C4 C 0.935503740 0.467343810 0.386665880 C5 C 0.995718350 0.516471280 0.335265010 C6 C 1.016067990 0.477772400 0.250602920 C7 C 0.973378360 0.388870570 0.221238920 C8 C 0.813794430 0.239140790 0.333592940 C9 C 0.833727360 0.318776450 0.393744160 C10 C 0.794874820 0.323396030 0.471096240 C11 C 0.734647150 0.249224660 0.492010840 C12 C 0.714266770 0.168854730 0.431789750 C13 C 0.756937560 0.167355010 0.351162900 C14 C 0.813804600 0.260822670 0.170327440 C15 C 0.833731270 0.181198740 0.110163720 C16 C 0.794888640 0.176613650 0.032804770 C17 C 0.734664070 0.250794970 0.011904110 C18 C 0.714286990 0.331149580 0.072140230 C19 C 0.756959610 0.332625900 0.152766280 C20 C 0.916505530 0.155620080 0.232002050 C21 C 0.896620800 0.116781570 0.147927820 C22 C 0.935484740 0.032605020 0.117225920 C23 C 0.995690290 -0.016544170 0.168622360 C24 C 1.016021020 0.022111090 0.253302600 C25 C 0.973324860 0.110997120 0.282689730 C26 C 1.074432100 -0.026055900 0.302551420 C27 C 1.117561640 -0.114573090 0.274396580 C28 C 1.036920970 -0.101941890 0.140759940 C29 C 0.655862060 0.402609450 0.051265360 C30 C 0.612765230 0.402380590 -0.028643490 C31 C 0.693453990 0.249787030 -0.065426870 C32 C 1.074472880 0.525931480 0.201341350 C33 C 1.117588070 0.614472110 0.229468960 C34 C 1.036935590 0.601890080 0.363102150 C35 C 0.655847860 0.097395400 0.452684520 C36 C 0.612746680 0.097655670 0.532591020 C37 C 0.693438910 0.250256060 0.569342500 H1 H 0.921667640 0.498052480 0.449584430 H2 H 0.987761210 0.358931300 0.158265060 H3 H 0.808735140 0.382440940 0.517395180 H4 H 0.742536040 0.107978650 0.305453050 H5 H 0.808746370 0.117579540 -0.013504980 H6 H 0.742568310 0.391998930 0.198483600 H7 H 0.921661010 0.001925240 0.054294760 H8 H 0.987683060 0.140894970 0.345683930 H9 H 0.704755920 0.192720870 -0.114042570 H10 H 0.640238800 0.462722460 0.095642350 H11 H 1.090019900 0.002096470 0.365662960 H12 H 1.025651910 -0.135867010 0.078578780 H13 H 1.123190440 -0.209135720 0.169538470 H14 H 0.607197840 0.319220620 -0.140186040 H15 H 0.607177040 0.180853510 0.644113360 H16 H 0.704742150 0.307336590 0.617945620 H17 H 0.640224700 0.037266740 0.408322540 H18 H 1.123185010 0.709096710 0.334291030 H19 H 1.025651100 0.635847440 0.425267320 H20 H 1.090076190 0.497747030 0.138244190 N1 N 0.637078650 0.320534800 -0.083387900 N2 N 1.093283260 -0.146624890 0.190463380 N3 N 1.093294140 0.646564300 0.313386870 N4 N 0.637069520 0.179508510 0.587322590 O1 O 1.169940560 -0.163131240 0.312014730 O2 O 0.560394610 0.461096690 -0.053909380 O3 O 1.169962920 0.663023580 0.191836910 O4 O 0.560364380 0.038964030 0.557860930 #END data_SH1_00602 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.1229 _cell_length_b 8.6593 _cell_length_c 22.9821 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.120265370 0.114808510 0.351990070 C2 C 0.092693080 0.239536130 0.364363620 C3 C 0.069298690 0.189530830 0.410095320 C4 C 0.042647880 0.283608200 0.428036100 C5 C 0.038088050 0.431181030 0.401365460 C6 C 0.061532670 0.482290190 0.355313830 C7 C 0.089196730 0.378880070 0.338001040 C8 C 0.110116280 -0.011747820 0.395536120 C9 C 0.079968840 0.035665770 0.429186050 C10 C 0.066502740 -0.060363320 0.470715400 C11 C 0.082377610 -0.207394380 0.480602170 C12 C 0.112726010 -0.255895350 0.446901510 C13 C 0.125903080 -0.150500770 0.403670580 C14 C 0.120188910 0.059342890 0.288613050 C15 C 0.154298400 0.082584410 0.262647790 C16 C 0.160026270 0.040927870 0.206113040 C17 C 0.132166220 -0.025525820 0.172983640 C18 C 0.097767360 -0.049273810 0.198828330 C19 C 0.093086440 -0.003419700 0.258534840 C20 C 0.158063520 0.172146130 0.359447930 C21 C 0.177490050 0.151663030 0.306021730 C22 C 0.211873210 0.195363210 0.303076920 C23 C 0.228417850 0.261209590 0.352991370 C24 C 0.209031640 0.282174480 0.406911780 C25 C 0.172877600 0.234235250 0.407759420 C26 C 0.225304210 0.346079740 0.454997060 C27 C 0.261252650 0.394483220 0.454981840 C28 C 0.263135030 0.307499710 0.352455410 C29 C 0.070966260 -0.113736250 0.166360740 C30 C 0.075125270 -0.160067970 0.106895080 C31 C 0.136495500 -0.069826520 0.115618260 C32 C 0.056882820 0.625425420 0.329769820 C33 C 0.029507770 0.729898560 0.346412540 C34 C 0.011567160 0.531036430 0.417797540 C35 C 0.127903260 -0.398528700 0.456827860 C36 C 0.115160840 -0.504955670 0.499650080 C37 C 0.069843100 -0.309158040 0.522056500 H1 H 0.024720450 0.248757750 0.462295570 H2 H 0.106934790 0.415056480 0.303727460 H3 H 0.043880750 -0.027478980 0.496576380 H4 H 0.148517030 -0.184711330 0.378118640 H5 H 0.185402800 0.057178490 0.185594250 H6 H 0.067608980 -0.020244460 0.278534150 H7 H 0.227041470 0.181208070 0.263467150 H8 H 0.158009510 0.248972360 0.447598330 H9 H 0.161221120 -0.056376050 0.092914050 H10 H 0.045266670 -0.131915540 0.185182930 H11 H 0.211112260 0.362189490 0.495339520 H12 H 0.279531380 0.296171940 0.314174290 H13 H 0.303467370 0.402723200 0.399270630 H14 H 0.113228380 -0.164169190 0.043493980 H15 H 0.075939840 -0.520569010 0.560884360 H16 H 0.047362520 -0.282533120 0.549114480 H17 H 0.150498500 -0.435741590 0.431985610 H18 H -0.011606730 0.741595150 0.404260750 H19 H -0.007081210 0.502411470 0.451711470 H20 H 0.074186040 0.664577860 0.295460780 N1 N 0.109823960 -0.132066810 0.085490200 N2 N 0.278026220 0.369123960 0.400054990 N3 N 0.007891560 0.669193970 0.391949450 N4 N 0.085298690 -0.446748270 0.530434060 O1 O 0.278270550 0.451914970 0.494497530 O2 O 0.053519580 -0.217709210 0.074179190 O3 O 0.022912570 0.858129750 0.327108910 O4 O 0.126339160 -0.632964400 0.512145790 #END data_SH1_00603 loop_ _symmetry_equiv_pos_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 24.4111 _cell_length_b 8.5391 _cell_length_c 19.1279 _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 0.060896520 0.688712870 0.361089420 C2 C 0.071032500 0.561682660 0.305899210 C3 C 0.113422580 0.610833530 0.257966720 C4 C 0.128955720 0.514717520 0.204433380 C5 C 0.103091520 0.365868880 0.196206770 C6 C 0.060397700 0.315608840 0.244249170 C7 C 0.045530260 0.421175450 0.299776720 C8 C 0.102021950 0.815638300 0.339551590 C9 C 0.132401090 0.766334410 0.278575780 C10 C 0.171384120 0.862345990 0.250508340 C11 C 0.181862370 1.011233230 0.281750870 C12 C 0.151447200 1.061642570 0.343127680 C13 C 0.110814310 0.956184820 0.370673970 C14 C 0.001471190 0.746907330 0.362670340 C15 C -0.021817080 0.724353950 0.431378830 C16 C -0.074647210 0.768371500 0.444343770 C17 C -0.106573000 0.836601970 0.389709950 C18 C -0.083406700 0.859670820 0.320427890 C19 C -0.027570300 0.811305760 0.309463360 C20 C 0.069060690 0.630579280 0.436237220 C21 C 0.019569630 0.653116910 0.476425820 C22 C 0.017874130 0.609110840 0.545050270 C23 C 0.065187260 0.540908160 0.576667370 C24 C 0.115142990 0.517867040 0.536545600 C25 C 0.114817360 0.566225040 0.464448190 C26 C 0.160732540 0.451687320 0.567670360 C27 C 0.161832220 0.402831640 0.639335130 C28 C 0.065760520 0.494203770 0.645891830 C29 C -0.114679120 0.925868400 0.267887000 C30 C -0.170305920 0.974707080 0.277804490 C31 C -0.160225150 0.883317530 0.399909430 C32 C 0.035608500 0.171224740 0.235808270 C33 C 0.049851510 0.064602680 0.180876120 C34 C 0.117186090 0.263941130 0.142978970 C35 C 0.161919480 1.206064870 0.372982400 C36 C 0.202187740 1.312584790 0.346312840 C37 C 0.220831950 1.113067930 0.255537420 H1 H 0.160686640 0.548888770 0.167726710 H2 H 0.013773790 0.385658890 0.336107480 H3 H 0.194765720 0.828062140 0.204734290 H4 H 0.087728650 0.991803900 0.416422360 H5 H -0.093099460 0.752684410 0.495493870 H6 H -0.009608310 0.827590390 0.258126270 H7 H -0.018794460 0.624779550 0.576372010 H8 H 0.151710170 0.549961030 0.433718560 H9 H -0.180746590 0.870533070 0.449821680 H10 H -0.097827580 0.943561420 0.216139290 H11 H 0.198118350 0.434020170 0.538274860 H12 H 0.030375710 0.506972280 0.679625480 H13 H 0.110904720 0.396457070 0.725015250 H14 H -0.228570590 0.981057710 0.355498250 H15 H 0.258452150 1.326284770 0.266437440 H16 H 0.245370570 1.085095270 0.210006820 H17 H 0.139513200 1.244706380 0.418671340 H18 H 0.102749660 0.050702310 0.097343440 H19 H 0.148540370 0.291805720 0.104850200 H20 H 0.003790770 0.132688800 0.271275830 N1 N -0.189300010 0.947190600 0.347562860 N2 N 0.110851860 0.430343340 0.674276060 N3 N 0.092166360 0.124619980 0.136484010 N4 N 0.229836320 1.252425860 0.285993940 O1 O 0.199409900 0.343484760 0.672180110 O2 O -0.201650330 1.034028130 0.235627680 O3 O 0.030924840 -0.064872880 0.168372980 O4 O 0.214873290 1.442073240 0.368138760 #END data_SH1_00604 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.1477 _cell_length_b 10.2659 _cell_length_c 51.1871 _cell_angle_alpha 90.0 _cell_angle_beta 155.4235 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.938326570 0.658521900 0.149016900 C2 C 1.093396430 0.752767030 0.204024630 C3 C 1.296943740 0.690744350 0.262595550 C4 C 1.459042310 0.757713290 0.317783100 C5 C 1.426009310 0.888970890 0.317178900 C6 C 1.221575380 0.952033470 0.258408130 C7 C 1.055998610 0.877270810 0.201566780 C8 C 1.075056120 0.536070280 0.182431640 C9 C 1.285718260 0.558056730 0.249373220 C10 C 1.433946600 0.461084570 0.288222750 C11 C 1.379418730 0.338285750 0.262297420 C12 C 1.167706110 0.315450260 0.194968040 C13 C 1.017353310 0.420755690 0.156074580 C14 C 0.735902730 0.634537420 0.110474690 C15 C 0.550725310 0.669396030 0.045526900 C16 C 0.352801030 0.655601560 0.002801220 C17 C 0.330302030 0.606648430 0.022710050 C18 C 0.515958000 0.571356040 0.088000370 C19 C 0.720892560 0.587730520 0.131153870 C20 C 0.848960730 0.710748750 0.099138670 C21 C 0.619954620 0.716067440 0.038585760 C22 C 0.507563060 0.759943790 -0.012717400 C23 C 0.617613430 0.800383150 -0.006098810 C24 C 0.848078180 0.795299950 0.054697240 C25 C 0.959062330 0.748296450 0.107269960 C26 C 0.953099410 0.834713050 0.060593150 C27 C 0.845395790 0.881772720 0.008824870 C28 C 0.511931890 0.845634420 -0.056411920 C29 C 0.492401000 0.524027830 0.106787450 C30 C 0.289802850 0.507073210 0.064533070 C31 C 0.133902520 0.590680810 -0.018510280 C32 C 1.191258840 1.079187610 0.258348270 C33 C 1.354102020 1.155123720 0.314429540 C34 C 1.584403490 0.961299780 0.371614910 C35 C 1.116550140 0.196164980 0.170343810 C36 C 1.264019550 0.090225620 0.208297400 C37 C 1.523107760 0.236744260 0.299404060 H1 H 1.613418060 0.713345830 0.362401350 H2 H 0.902492230 0.922710720 0.157294480 H3 H 1.593272330 0.475127670 0.338660920 H4 H 0.858694210 0.405499470 0.105754990 H5 H 0.211194720 0.681090150 -0.046250360 H6 H 0.861143490 0.561927000 0.180034770 H7 H 0.335486920 0.764889170 -0.058713150 H8 H 1.130967300 0.743811730 0.152972130 H9 H -0.012745760 0.614481590 -0.067958280 H10 H 0.629547290 0.497467320 0.155268860 H11 H 1.124594560 0.831321710 0.105630070 H12 H 0.340429220 0.852698960 -0.103364950 H13 H 0.540845160 0.916088240 -0.085930960 H14 H -0.027042520 0.533035990 -0.028997150 H15 H 1.573726760 0.048407220 0.301277190 H16 H 1.684203330 0.245187160 0.349983490 H17 H 0.959432120 0.178158880 0.120299140 H18 H 1.665807650 1.136855650 0.409756990 H19 H 1.741468210 0.922097030 0.417445760 H20 H 1.039724580 1.127034020 0.214865050 N1 N 0.117439220 0.544407190 0.001517280 N2 N 0.619537680 0.883059020 -0.048823110 N3 N 1.548883620 1.084602550 0.369657280 N4 N 1.467478580 0.122249520 0.273743900 O1 O 0.920784970 0.918939210 0.008421680 O2 O 0.249901990 0.466487390 0.075690360 O3 O 1.345698600 1.267326550 0.320065100 O4 O 1.236928350 -0.018545130 0.191910820 #END data_SH1_00605 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.5854 _cell_length_b 41.2844 _cell_length_c 13.1529 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091189590 0.127816150 0.506937070 C2 C 0.024951070 0.158873430 0.515713890 C3 C 0.050640030 0.180836080 0.433797300 C4 C 0.000534810 0.210109160 0.427105700 C5 C -0.077121910 0.218819340 0.501380210 C6 C -0.103391510 0.196837850 0.584038200 C7 C -0.048360940 0.166290360 0.587668960 C8 C 0.157440800 0.134390740 0.411269480 C9 C 0.131762660 0.165843710 0.369838550 C10 C 0.181886180 0.176592020 0.284121110 C11 C 0.259548500 0.156592620 0.235926010 C12 C 0.285803550 0.124908230 0.277192160 C13 C 0.230755970 0.114711750 0.367638150 C14 C 0.158928200 0.120964410 0.601451200 C15 C 0.132607580 0.089624560 0.643352850 C16 C 0.183841950 0.078669280 0.728206350 C17 C 0.263315920 0.098337710 0.775020350 C18 C 0.290230880 0.129905750 0.733269280 C19 C 0.233943230 0.140332900 0.643786300 C20 C 0.023410120 0.097037700 0.499321430 C21 C 0.049622350 0.074973840 0.580817520 C22 C -0.001680130 0.045916370 0.588407890 C23 C -0.081118100 0.037534670 0.515499620 C24 C -0.107918760 0.059618590 0.433269370 C25 C -0.051559400 0.089926190 0.428637330 C26 C -0.184989010 0.051265680 0.363068390 C27 C -0.241919740 0.021221370 0.366442550 C28 C -0.135542660 0.008462510 0.519535610 C29 C 0.367329640 0.148760830 0.779192440 C30 C 0.424177540 0.138796800 0.868270490 C31 C 0.317674400 0.088459110 0.860975390 C32 C -0.178713860 0.205512350 0.655578320 C33 C -0.234293510 0.235800760 0.653222280 C34 C -0.130254580 0.248124540 0.498316260 C35 C 0.361133620 0.105730110 0.229919140 C36 C 0.416735910 0.115463120 0.139874460 C37 C 0.312709320 0.166248720 0.149041310 H1 H 0.018397970 0.227037050 0.366323000 H2 H -0.066929210 0.149589480 0.648769390 H3 H 0.164032550 0.200117900 0.251484560 H4 H 0.249307660 0.091156370 0.399500250 H5 H 0.165536100 0.055222590 0.761173480 H6 H 0.252953220 0.163807950 0.611587580 H7 H 0.016540790 0.028918570 0.648899810 H8 H -0.070485910 0.106697140 0.367827250 H9 H 0.302740570 0.065317270 0.897138390 H10 H 0.387964730 0.172291870 0.748723220 H11 H -0.205538000 0.067527510 0.301574690 H12 H -0.120692870 -0.009416100 0.578162960 H13 H -0.249386420 -0.020135100 0.453476420 H14 H 0.431483700 0.100033570 0.966372860 H15 H 0.423959120 0.154204290 0.041680480 H16 H 0.298153740 0.189456340 0.113153960 H17 H 0.381260840 0.082109120 0.260011400 H18 H -0.241470460 0.277202790 0.566376460 H19 H -0.115681640 0.265948070 0.439461040 H20 H -0.198855750 0.189329510 0.717399890 N1 N 0.392069330 0.107461370 0.903422200 N2 N -0.209908830 0.001211190 0.449930970 N3 N -0.202938730 0.255685890 0.569212190 N4 N 0.385395710 0.146934650 0.105292100 O1 O -0.311033210 0.011310840 0.309093520 O2 O 0.493284950 0.153284700 0.915056370 O3 O -0.301836830 0.245999490 0.711775060 O4 O 0.484284480 0.100691180 0.091901710 #END data_SH1_00606 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 24.3852 _cell_length_b 8.7008 _cell_length_c 19.3119 _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 0.293607050 0.954759560 0.018306700 C2 C 0.333975740 1.080469040 -0.004078390 C3 C 0.364481450 1.031466650 -0.064296190 C4 C 0.402865280 1.126522040 -0.092930940 C5 C 0.412594980 1.274119180 -0.063032390 C6 C 0.382047230 1.324222150 -0.002425880 C7 C 0.342064600 1.219802940 0.025764590 C8 C 0.304320730 0.828752620 -0.035555160 C9 C 0.346320240 0.877336620 -0.083573370 C10 C 0.362262970 0.781958050 -0.136026910 C11 C 0.337211760 0.634443570 -0.143042310 C12 C 0.294913830 0.584765260 -0.094907090 C13 C 0.279589240 0.689510980 -0.040545430 C14 C 0.302331110 0.900639880 0.093080350 C15 C 0.252799330 0.921975980 0.132994720 C16 C 0.251565610 0.881102870 0.201271100 C17 C 0.299400100 0.817354770 0.232796010 C18 C 0.349398430 0.795535630 0.192945310 C19 C 0.348572850 0.840463790 0.121210300 C20 C 0.233799860 1.009219750 0.019779520 C21 C 0.210835780 0.988468500 0.088110810 C22 C 0.157752760 1.029756770 0.100932010 C23 C 0.125240560 1.093357020 0.046522580 C24 C 0.148074850 1.114576720 -0.022381020 C25 C 0.204197340 1.069221310 -0.033208530 C26 C 0.116234080 1.176294020 -0.074705730 C27 C 0.060318330 1.222110820 -0.064916510 C28 C 0.071310730 1.137160080 0.056591690 C29 C 0.395495930 0.733688620 0.223977070 C30 C 0.397100570 0.688315250 0.295285940 C31 C 0.300454900 0.773955910 0.301672600 C32 C 0.391793480 1.467390310 0.026128710 C33 C 0.431410560 1.572859730 -0.001194810 C34 C 0.450943050 1.374941220 -0.089864500 C35 C 0.270912930 0.441671840 -0.102168940 C36 C 0.285623930 0.335877280 -0.155927720 C37 C 0.351754060 0.533298910 -0.195140900 H1 H 0.426325730 1.092436360 -0.138157730 H2 H 0.318891770 1.255220680 0.070953530 H3 H 0.393713500 0.815723540 -0.172773420 H4 H 0.248118060 0.654421080 -0.004162820 H5 H 0.214878380 0.895961290 0.232384040 H6 H 0.385487520 0.825049420 0.090682950 H7 H 0.139536520 1.015347720 0.151800420 H8 H 0.221915700 1.084185980 -0.084265710 H9 H 0.265076950 0.786107300 0.335187760 H10 H 0.432916090 0.716960740 0.194778580 H11 H 0.132832230 1.192571910 -0.126173450 H12 H 0.051003710 1.125461850 0.106225850 H13 H 0.002217280 1.228490900 0.012305530 H14 H 0.346439720 0.682813080 0.380465790 H15 H 0.338408590 0.321871170 -0.238823160 H16 H 0.382863810 0.560806260 -0.233247310 H17 H 0.239394510 0.403583600 -0.066622090 H18 H 0.487417810 1.586210510 -0.080671410 H19 H 0.475530150 1.347103460 -0.134893770 H20 H 0.369281890 1.505798520 0.071234440 N1 N 0.346033170 0.714272220 0.329978560 N2 N 0.041684620 1.196706000 0.004464680 N3 N 0.459248630 1.513097570 -0.060674770 N4 N 0.327496990 0.395231840 -0.200510730 O1 O 0.028481700 1.277482160 -0.106925250 O2 O 0.435150080 0.632920610 0.328022830 O3 O 0.443434130 1.701218840 0.019500210 O4 O 0.267395680 0.207554810 -0.167342630 #END data_SH1_00607 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.0365 _cell_length_b 24.4726 _cell_length_c 23.0489 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.399989460 0.131085290 0.192832100 C2 C 0.422962920 0.189345730 0.173425600 C3 C 0.366752150 0.205614750 0.125609620 C4 C 0.376102370 0.256290040 0.101524900 C5 C 0.441592590 0.292935220 0.123855720 C6 C 0.498403140 0.276844620 0.171974490 C7 C 0.485889060 0.223020910 0.195815930 C8 C 0.324665340 0.115826130 0.150992650 C9 C 0.306557230 0.160597750 0.111875590 C10 C 0.241531610 0.155652320 0.070823690 C11 C 0.191757540 0.106102670 0.066864360 C12 C 0.209612810 0.060868160 0.106087080 C13 C 0.278806980 0.068135760 0.148557670 C14 C 0.479339720 0.091797460 0.190036770 C15 C 0.495908310 0.068198920 0.246470690 C16 C 0.563988460 0.031884090 0.253755410 C17 C 0.618456510 0.017459230 0.205374350 C18 C 0.602171960 0.041043180 0.148445320 C19 C 0.529636510 0.079100080 0.143062800 C20 C 0.372996350 0.127384560 0.256881430 C21 C 0.430792670 0.089991610 0.287402570 C22 C 0.418420760 0.080603900 0.345263160 C23 C 0.348224050 0.107914560 0.375260520 C24 C 0.289789700 0.145603900 0.344827410 C25 C 0.305609140 0.154073430 0.283887970 C26 C 0.222013100 0.171846740 0.374293050 C27 C 0.205250270 0.163942750 0.434923200 C28 C 0.332687690 0.099957970 0.433792100 C29 C 0.655315210 0.026792320 0.101875840 C30 C 0.727795390 -0.010996190 0.106390850 C31 C 0.688223180 -0.019073880 0.210259120 C32 C 0.561627590 0.312645660 0.193268290 C33 C 0.575058630 0.366361540 0.170107610 C34 C 0.453942590 0.344686640 0.101144350 C35 C 0.161013110 0.013059540 0.101885760 C36 C 0.091913950 0.005071350 0.059909250 C37 C 0.125218080 0.098864980 0.026162380 H1 H 0.334714010 0.269495160 0.065580920 H2 H 0.527653360 0.210318340 0.231720240 H3 H 0.226632590 0.188675340 0.040928980 H4 H 0.293054440 0.034838800 0.178172900 H5 H 0.577820000 0.013585040 0.295691730 H6 H 0.516504850 0.097103730 0.100937130 H7 H 0.460913070 0.052712870 0.369182480 H8 H 0.262686150 0.182034020 0.260480590 H9 H 0.705091140 -0.038589590 0.251003130 H10 H 0.643755770 0.044106740 0.059321250 H11 H 0.178148030 0.199977660 0.352051110 H12 H 0.372946050 0.072624960 0.459840870 H13 H 0.255272550 0.120136230 0.503787660 H14 H 0.789346220 -0.058694200 0.167981980 H15 H 0.030832940 0.046860950 -0.006529150 H16 H 0.107485400 0.130389580 -0.004762250 H17 H 0.173771860 -0.020853620 0.130866410 H18 H 0.524658170 0.416141970 0.106107200 H19 H 0.414593370 0.360046360 0.065289150 H20 H 0.604247830 0.301075730 0.229069810 N1 N 0.738378750 -0.031901120 0.164007270 N2 N 0.266164420 0.126204050 0.460908110 N3 N 0.516072340 0.378309180 0.123008660 N4 N 0.079446660 0.051809800 0.023424720 O1 O 0.147851760 0.184709830 0.465286870 O2 O 0.778830900 -0.026530000 0.068580690 O3 O 0.628377410 0.401231460 0.185262610 O4 O 0.044974990 -0.035028100 0.052197170 #END data_SH1_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 19.7723 _cell_length_b 21.075 _cell_length_c 17.8409 _cell_angle_alpha 90.0 _cell_angle_beta 56.1293 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247325470 1.195729160 0.802130050 C2 C 0.281292890 1.188977000 0.701465170 C3 C 0.223897350 1.155618950 0.689837280 C4 C 0.242085820 1.144395570 0.605075170 C5 C 0.317954170 1.165782300 0.528321470 C6 C 0.376020220 1.199389610 0.539502530 C7 C 0.353945860 1.210021350 0.630212570 C8 C 0.164412440 1.162664970 0.846735770 C9 C 0.152325240 1.139510870 0.778791230 C10 C 0.082081580 1.108387500 0.803937280 C11 C 0.020904470 1.098940080 0.897509880 C12 C 0.032646430 1.122111560 0.966272530 C13 C 0.107714960 1.154590410 0.936255920 C14 C 0.302562080 1.166419920 0.828077990 C15 C 0.325410010 1.213771830 0.868624950 C16 C 0.374725330 1.197708460 0.896842170 C17 C 0.403420740 1.134016430 0.886030460 C18 C 0.380672590 1.086103170 0.845284890 C19 C 0.328604710 1.105451090 0.816674960 C20 C 0.241046690 1.264865460 0.832221310 C21 C 0.287744490 1.274054100 0.871159120 C22 C 0.290524670 1.332475040 0.902505560 C23 C 0.247117350 1.384212150 0.896528800 C24 C 0.199987810 1.375320140 0.857425460 C25 C 0.199017370 1.312849380 0.825398910 C26 C 0.158179860 1.425747530 0.851950250 C27 C 0.158427630 1.488247270 0.883448340 C28 C 0.247810890 1.444331240 0.927162120 C29 C 0.408794220 1.024554020 0.835135400 C30 C 0.460653240 1.004412970 0.863182190 C31 C 0.453440510 1.115130590 0.913379900 C32 C 0.449329380 1.219892970 0.464714060 C33 C 0.472364160 1.209751120 0.373936820 C34 C 0.339517070 1.155716570 0.441019650 C35 C -0.026992420 1.112715340 1.056710170 C36 C -0.102076920 1.080507860 1.087871510 C37 C -0.051327220 1.067775130 0.926777010 H1 H 0.200023350 1.119447710 0.594521950 H2 H 0.396493340 1.235007830 0.639852240 H3 H 0.071519280 1.090536010 0.754228630 H4 H 0.117536290 1.172197660 0.986580370 H5 H 0.392773280 1.232386050 0.927496870 H6 H 0.311013500 1.070362520 0.786137690 H7 H 0.325150980 1.340618570 0.932044530 H8 H 0.164186630 1.305328000 0.796039470 H9 H 0.473384670 1.147666920 0.944368300 H10 H 0.392219430 0.988530960 0.804899550 H11 H 0.122921220 1.419638820 0.822965950 H12 H 0.281290990 1.455224780 0.957225560 H13 H 0.207273680 1.536014230 0.943274380 H14 H 0.516149110 1.041470370 0.922603590 H15 H -0.160544850 1.036675290 1.036075960 H16 H -0.065161430 1.048959300 0.880245410 H17 H -0.018859700 1.129771550 1.108427910 H18 H 0.426596900 1.168778780 0.306353140 H19 H 0.299981460 1.131117990 0.426430820 H20 H 0.492973560 1.244951230 0.472288410 N1 N 0.479525110 1.054884680 0.902381730 N2 N 0.206418380 1.492134000 0.920674380 N3 N 0.411305680 1.176358440 0.370058240 N4 N -0.107823340 1.059564690 1.015246860 O1 O 0.124096020 1.536027570 0.882139630 O2 O 0.489037270 0.951792820 0.857666710 O3 O 0.534946340 1.225577440 0.303269380 O4 O -0.158696640 1.069515760 1.165349930 #END data_SH1_00609 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.3481 _cell_length_b 14.9793 _cell_length_c 20.7461 _cell_angle_alpha 90.0 _cell_angle_beta 34.9629 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.033102240 0.254258320 0.448581710 C2 C -0.000946140 0.226056650 0.437033470 C3 C 0.013653140 0.134415990 0.399832250 C4 C -0.011864690 0.095659220 0.384007760 C5 C -0.052916810 0.146176520 0.404408420 C6 C -0.067826800 0.238442020 0.441867720 C7 C -0.039735590 0.276159140 0.457288790 C8 C 0.068700680 0.168940960 0.414001090 C9 C 0.056296860 0.099440100 0.385735900 C10 C 0.083465920 0.017468810 0.352498980 C11 C 0.124059090 0.001016180 0.345924610 C12 C 0.136761150 0.070646310 0.374241910 C13 C 0.106989790 0.155836370 0.408766990 C14 C 0.075811330 0.335437540 0.376173090 C15 C 0.057827330 0.406556040 0.445939880 C16 C 0.089895500 0.485400590 0.398235530 C17 C 0.141135280 0.496984790 0.279359800 C18 C 0.159505250 0.425698600 0.208608710 C19 C 0.124209330 0.343950210 0.262981160 C20 C -0.011172830 0.286603020 0.567135950 C21 C 0.004562440 0.376654320 0.562873710 C22 C -0.029183430 0.418556420 0.659650740 C23 C -0.079940900 0.372897640 0.764676540 C24 C -0.096048960 0.282256840 0.769617590 C25 C -0.059043810 0.241077270 0.665286090 C26 C -0.145301620 0.238644560 0.871775950 C27 C -0.182658000 0.278530460 0.976461770 C28 C -0.115667140 0.412085790 0.865183040 C29 C 0.209203880 0.437607020 0.093566330 C30 C 0.244874930 0.518469590 0.037953490 C31 C 0.175228480 0.575339160 0.226623180 C32 C -0.107634740 0.286774780 0.461371190 C33 C -0.136028970 0.250389410 0.446484310 C34 C -0.080046690 0.110334160 0.389748610 C35 C 0.176143650 0.054009640 0.367599720 C36 C 0.206192050 -0.030326620 0.333418840 C37 C 0.152803090 -0.080661910 0.312809980 H1 H -0.001644890 0.026942550 0.356109240 H2 H -0.050322710 0.344876300 0.485196290 H3 H 0.074909480 -0.035856050 0.330817150 H4 H 0.115917510 0.208564590 0.430203690 H5 H 0.077320720 0.539852280 0.448775060 H6 H 0.137232820 0.290054570 0.211561620 H7 H -0.018313130 0.486168760 0.658720470 H8 H -0.070372160 0.173501310 0.667343460 H9 H 0.164805480 0.631869490 0.272772470 H10 H 0.223259780 0.384971100 0.040149300 H11 H -0.157679440 0.171175410 0.876384160 H12 H -0.106971630 0.479357950 0.869347640 H13 H -0.189082730 0.396786780 1.035979470 H14 H 0.247927490 0.642016010 0.076705880 H15 H 0.211633410 -0.154304740 0.283037840 H16 H 0.145993210 -0.136269940 0.290190790 H17 H 0.185908550 0.105372720 0.388488500 H18 H -0.138157630 0.132616270 0.398608190 H19 H -0.071544790 0.042166540 0.362070300 H20 H -0.119039520 0.355489040 0.489271950 N1 N 0.223217350 0.584391920 0.114624290 N2 N -0.163158560 0.367564810 0.962766160 N3 N -0.118493840 0.159409760 0.409563210 N4 N 0.190770190 -0.094276850 0.307393430 O1 O -0.226924270 0.246733970 1.071033380 O2 O 0.289325520 0.536462960 -0.062224830 O3 O -0.171626950 0.286421480 0.461011290 O4 O 0.241606510 -0.052547120 0.324485300 #END data_SH1_00610 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.5059 _cell_length_b 26.5059 _cell_length_c 20.4742 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.588081440 0.402223020 -0.359302810 C2 C 0.591764200 0.453744010 -0.393065420 C3 C 0.542238480 0.475934980 -0.399676530 C4 C 0.536854460 0.522073420 -0.428570390 C5 C 0.580361980 0.548120060 -0.452114470 C6 C 0.630328820 0.526020740 -0.445627750 C7 C 0.633968130 0.477337230 -0.414815910 C8 C 0.531167910 0.397365540 -0.347344330 C9 C 0.505133670 0.441414220 -0.371676140 C10 C 0.453905310 0.444900710 -0.365971610 C11 C 0.426368990 0.404850350 -0.335893540 C12 C 0.452316630 0.360401140 -0.311290970 C13 C 0.506311120 0.358563260 -0.318494920 C14 C 0.609903540 0.358963330 -0.400250140 C15 C 0.649561800 0.333590030 -0.364685150 C16 C 0.674246690 0.293706230 -0.392325760 C17 C 0.660622120 0.277325540 -0.456381040 C18 C 0.620742640 0.302678510 -0.492467380 C19 C 0.595907950 0.344497790 -0.461178230 C20 C 0.619499460 0.398829790 -0.296550450 C21 C 0.655439060 0.358002770 -0.301187110 C22 C 0.687387930 0.348282930 -0.250371890 C23 C 0.685026240 0.378652110 -0.192850640 C24 C 0.648951300 0.419806520 -0.187833800 C25 C 0.616128510 0.428485550 -0.242715100 C26 C 0.646981640 0.448993240 -0.131908000 C27 C 0.679334920 0.440932110 -0.076805600 C28 C 0.716451430 0.370511080 -0.139971340 C29 C 0.607839540 0.286509370 -0.554472880 C30 C 0.632124630 0.244975090 -0.586406950 C31 C 0.684327830 0.237179240 -0.486701080 C32 C 0.672216350 0.551562130 -0.468602850 C33 C 0.669341680 0.600030920 -0.499398860 C34 C 0.577117330 0.594889710 -0.481756490 C35 C 0.425289160 0.321829300 -0.282238090 C36 C 0.371553460 0.322982800 -0.274635570 C37 C 0.374502910 0.406385760 -0.328833700 H1 H 0.500074910 0.539557360 -0.434127750 H2 H 0.670927800 0.460275260 -0.409552300 H3 H 0.433458710 0.477582640 -0.383847640 H4 H 0.526299830 0.325706920 -0.300437750 H5 H 0.704168240 0.274011070 -0.366640300 H6 H 0.566078390 0.363864640 -0.487353060 H7 H 0.714722140 0.317842580 -0.252635770 H8 H 0.588980410 0.459009650 -0.239843500 H9 H 0.714415410 0.216134010 -0.463421510 H10 H 0.578210790 0.305115550 -0.581746660 H11 H 0.620272810 0.479715180 -0.127675350 H12 H 0.744434550 0.340706060 -0.139496420 H13 H 0.736575520 0.393447930 -0.047977880 H14 H 0.688302900 0.193139660 -0.568837140 H15 H 0.311578320 0.369603560 -0.295373110 H16 H 0.352144120 0.438022530 -0.345748440 H17 H 0.444235620 0.288583140 -0.263765190 H18 H 0.615951330 0.652779780 -0.525104160 H19 H 0.541434970 0.614130720 -0.488615100 H20 H 0.709576310 0.535450890 -0.464015970 N1 N 0.670734070 0.222579580 -0.547000700 N2 N 0.713407310 0.399676410 -0.086476210 N3 N 0.618679780 0.618533790 -0.503455270 N4 N 0.349567030 0.368164750 -0.300330500 O1 O 0.680997790 0.464102280 -0.025258000 O2 O 0.623991200 0.227482800 -0.640607200 O3 O 0.703476010 0.625937170 -0.521399050 O4 O 0.343894020 0.291400600 -0.249994980 #END data_SH1_00611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.0095 _cell_length_b 13.266 _cell_length_c 37.9229 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.537559760 0.186605850 0.874650090 C2 C 0.499010290 0.290249900 0.879356470 C3 C 0.525415330 0.336517670 0.911749720 C4 C 0.498192680 0.429610160 0.921123830 C5 C 0.443646190 0.480682830 0.898764070 C6 C 0.416810250 0.434585520 0.866120280 C7 C 0.447260560 0.336422680 0.857440360 C8 C 0.588790630 0.178634310 0.907813480 C9 C 0.580394810 0.268174930 0.929173790 C10 C 0.621104400 0.276826800 0.960075280 C11 C 0.671837230 0.197043170 0.971074630 C12 C 0.680580740 0.106698650 0.949712360 C13 C 0.636400350 0.101279200 0.917389970 C14 C 0.477932340 0.100465610 0.871143930 C15 C 0.489564620 0.047452260 0.838274530 C16 C 0.442494380 -0.032388490 0.829808060 C17 C 0.381940600 -0.062977940 0.853589410 C18 C 0.369891010 -0.009983860 0.886720060 C19 C 0.421044760 0.073634690 0.894399150 C20 C 0.584500600 0.177094380 0.840280200 C21 C 0.554818200 0.094376910 0.819374930 C22 C 0.588371370 0.072515420 0.787555390 C23 C 0.652748740 0.131785930 0.775144210 C24 C 0.682938660 0.215152480 0.796040860 C25 C 0.645547750 0.235070500 0.829375690 C26 C 0.745306810 0.272087950 0.783773650 C27 C 0.783260710 0.253415260 0.750673120 C28 C 0.688912960 0.113043890 0.743148000 C29 C 0.311079290 -0.040229140 0.909565570 C30 C 0.259598520 -0.123242210 0.902378530 C31 C 0.332617620 -0.143239250 0.846368770 C32 C 0.363966010 0.484692410 0.844657210 C33 C 0.333015870 0.582398540 0.852855010 C34 C 0.414178620 0.574978710 0.906953840 C35 C 0.729874860 0.029876340 0.960605780 C36 C 0.774306060 0.033909300 0.992683330 C37 C 0.714425330 0.201785970 1.002094060 H1 H 0.517110180 0.465992580 0.945314760 H2 H 0.427907720 0.300884200 0.833197480 H3 H 0.615828070 0.343297440 0.976594830 H4 H 0.642179530 0.034471940 0.901119640 H5 H 0.450018500 -0.073458240 0.805285050 H6 H 0.412923780 0.114057910 0.918983560 H7 H 0.567173690 0.010791980 0.771351500 H8 H 0.667280860 0.296938990 0.845319310 H9 H 0.337402910 -0.186949940 0.822323810 H10 H 0.301621530 -0.001304330 0.934291920 H11 H 0.768224080 0.334300980 0.799120010 H12 H 0.670258960 0.052496030 0.725886520 H13 H 0.775496180 0.155779880 0.708652740 H14 H 0.240278240 -0.229242270 0.863722130 H15 H 0.792683910 0.129710490 1.034556020 H16 H 0.711467690 0.266212750 1.019611820 H17 H 0.736802420 -0.037682910 0.944901830 H18 H 0.341638260 0.690331890 0.891635200 H19 H 0.430964900 0.614864860 0.930727830 H20 H 0.343619830 0.451055960 0.820304210 N1 N 0.276140330 -0.170368570 0.869226460 N2 N 0.749365250 0.170037430 0.732124780 N3 N 0.362917310 0.621274740 0.885429180 N4 N 0.761719000 0.125603610 1.011791570 O1 O 0.838363210 0.298315240 0.737234850 O2 O 0.206035160 -0.156501260 0.920420560 O3 O 0.286452110 0.633486790 0.836045390 O4 O 0.819314440 -0.028815850 1.004889280 #END data_SH1_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 14.3076 _cell_length_b 22.5716 _cell_length_c 26.0598 _cell_angle_alpha 90.0 _cell_angle_beta 119.81 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212504060 0.917344380 0.131445410 C2 C 0.264240020 0.862201680 0.169548420 C3 C 0.342788920 0.879252170 0.229140170 C4 C 0.398684630 0.836799010 0.270597020 C5 C 0.379012250 0.775672050 0.254676900 C6 C 0.300073020 0.758177650 0.194785880 C7 C 0.243332020 0.804605050 0.152767240 C8 C 0.269898650 0.967698030 0.175641020 C9 C 0.346248940 0.943850940 0.232872070 C10 C 0.406415830 0.981213180 0.278939630 C11 C 0.393354670 1.043776480 0.270164510 C12 C 0.316666970 1.068098290 0.212686220 C13 C 0.255250750 1.026854610 0.165600380 C14 C 0.226245150 0.920472880 0.076771120 C15 C 0.122303350 0.923552740 0.023603090 C16 C 0.115955050 0.926642650 -0.030391700 C17 C 0.212424680 0.926814290 -0.033900040 C18 C 0.317323490 0.923729210 0.019424430 C19 C 0.319632350 0.920531580 0.075215660 C20 C 0.089621720 0.918989970 0.103821850 C21 C 0.038643720 0.922642510 0.040166950 C22 C -0.071074120 0.924605720 0.006636350 C23 C -0.134794380 0.923020880 0.034840140 C24 C -0.084050060 0.919347520 0.098885540 C25 C 0.031802970 0.917402730 0.132200230 C26 C -0.146512860 0.917830660 0.125754920 C27 C -0.261886410 0.919718570 0.093344790 C28 C -0.246105280 0.924869960 0.003089810 C29 C 0.410256430 0.923928340 0.015533180 C30 C 0.409568020 0.927081400 -0.039579390 C31 C 0.210749970 0.929884090 -0.087352470 C32 C 0.281647030 0.698853000 0.179829980 C33 C 0.337318730 0.652031420 0.221030770 C34 C 0.433248790 0.730868110 0.294831090 C35 C 0.304638580 1.128759520 0.204664090 C36 C 0.365031620 1.170489290 0.250983770 C37 C 0.452111610 1.083624470 0.315210060 H1 H 0.458106250 0.848443580 0.315655230 H2 H 0.184161260 0.792391300 0.107894580 H3 H 0.464306410 0.964422810 0.322357320 H4 H 0.197678290 1.044186400 0.122429950 H5 H 0.038878980 0.928990220 -0.070984790 H6 H 0.397139460 0.918198920 0.115451270 H7 H -0.111325890 0.927353960 -0.041246870 H8 H 0.071047630 0.914666810 0.180010450 H9 H 0.136231610 0.932310570 -0.129246910 H10 H 0.488733240 0.921651720 0.054951740 H11 H -0.109550450 0.915097570 0.173391150 H12 H -0.290584430 0.927612550 -0.044752300 H13 H -0.385522850 0.924670850 0.007179730 H14 H 0.300784770 0.932228160 -0.128682810 H15 H 0.481549900 1.171124780 0.338945750 H16 H 0.510986690 1.069416450 0.359406880 H17 H 0.247787620 1.147319340 0.162062410 H18 H 0.453221770 0.641201900 0.308332050 H19 H 0.493364010 0.739856840 0.340367950 H20 H 0.223067880 0.685355630 0.135379620 N1 N 0.302768010 0.929973000 -0.089339610 N2 N -0.304031950 0.923303290 0.030784640 N3 N 0.413121550 0.673726660 0.278632160 N4 N 0.438159520 1.142260900 0.305701610 O1 O -0.324918440 0.918661410 0.112140480 O2 O 0.485869890 0.927551240 -0.048366590 O3 O 0.327813840 0.598528710 0.212916920 O4 O 0.361277360 1.224570220 0.249086750 #END data_SH1_00613 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6653 _cell_length_b 14.5941 _cell_length_c 26.916 _cell_angle_alpha 90.0 _cell_angle_beta 75.5892 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.059347230 0.791167080 0.106878490 C2 C -0.007679830 0.817692180 0.128113490 C3 C -0.044731380 0.777552960 0.097217700 C4 C -0.106147290 0.792555070 0.109431160 C5 C -0.133370090 0.847995020 0.152789450 C6 C -0.096367380 0.888616060 0.184064210 C7 C -0.031888510 0.870717660 0.169579300 C8 C 0.056611070 0.731602140 0.060560820 C9 C -0.005364690 0.724832140 0.055854970 C10 C -0.018140480 0.674692340 0.016963830 C11 C 0.030015030 0.629176410 -0.018872160 C12 C 0.092502400 0.635682600 -0.014377010 C13 C 0.103555130 0.689352810 0.027266380 C14 C 0.101794620 0.874077350 0.092754000 C15 C 0.148353470 0.871812020 0.120917940 C16 C 0.191166050 0.939621400 0.114087430 C17 C 0.189587570 1.012486250 0.079037630 C18 C 0.142865060 1.015215210 0.050555690 C19 C 0.098815340 0.942150990 0.059135660 C20 C 0.086653120 0.741299510 0.146099010 C21 C 0.139080570 0.790509350 0.153584410 C22 C 0.170435810 0.757865830 0.187117490 C23 C 0.151095870 0.675069920 0.214624840 C24 C 0.098372330 0.625171020 0.207287790 C25 C 0.066916230 0.662432780 0.171521880 C26 C 0.080021590 0.545056500 0.234126130 C27 C 0.110740390 0.506926300 0.269876320 C28 C 0.181112260 0.638926940 0.249034970 C29 C 0.141750310 1.086090180 0.016701800 C30 C 0.185189160 1.159394840 0.007660670 C31 C 0.231770710 1.082862360 0.070621370 C32 C -0.123188580 0.942207680 0.225971520 C33 C -0.187264290 0.960787120 0.240978050 C34 C -0.195274550 0.865446590 0.166901440 C35 C 0.138800660 0.591326940 -0.049286240 C36 C 0.128686960 0.537617450 -0.090971170 C37 C 0.019697600 0.577530160 -0.058957940 H1 H -0.134981160 0.763191820 0.086844290 H2 H -0.003577950 0.900442030 0.192459020 H3 H -0.064303980 0.668526960 0.012587070 H4 H 0.149873610 0.694981820 0.031221770 H5 H 0.226608310 0.939506920 0.134777080 H6 H 0.063631670 0.943052890 0.038235220 H7 H 0.209959170 0.793537140 0.193428470 H8 H 0.027500810 0.626141480 0.165553410 H9 H 0.268126270 1.086293560 0.090174810 H10 H 0.107172810 1.088763800 -0.004688720 H11 H 0.040840820 0.507391520 0.228948460 H12 H 0.220790500 0.671559610 0.256865750 H13 H 0.184160910 0.534941020 0.299528120 H14 H 0.260275720 1.201815450 0.031492410 H15 H 0.057898230 0.497763830 -0.121354570 H16 H -0.025402680 0.568983650 -0.065207110 H17 H 0.185464690 0.595728370 -0.046285540 H18 H -0.265041010 0.930287300 0.217936350 H19 H -0.226238520 0.837966970 0.145800170 H20 H -0.096062270 0.972759410 0.249502930 N1 N 0.229196390 1.150542580 0.037416150 N2 N 0.161906400 0.560913510 0.274392900 N3 N -0.219656770 0.917865870 0.207879160 N4 N 0.065870490 0.535438850 -0.092103440 O1 O 0.098772740 0.437221390 0.295558980 O2 O 0.188669620 1.225084310 -0.021068630 O3 O -0.215803560 1.006710040 0.276942960 O4 O 0.165708770 0.495727860 -0.123887860 #END data_SH1_00614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1011 _cell_length_b 28.3438 _cell_length_c 33.1136 _cell_angle_alpha 90.0 _cell_angle_beta 25.6118 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.701524450 0.557865290 0.786024160 C2 C 0.936330740 0.558651140 0.712489340 C3 C 0.933248150 0.558598740 0.757302010 C4 C 1.125829090 0.559239780 0.704438780 C5 C 1.329471110 0.559964060 0.604936730 C6 C 1.333853030 0.560019180 0.559344480 C7 C 1.126475370 0.559322380 0.618182590 C8 C 0.564050440 0.557359950 0.877603530 C9 C 0.705289290 0.557804920 0.858406710 C10 C 0.616213540 0.557463420 0.930463780 C11 C 0.383369620 0.556661380 1.024550790 C12 C 0.240188140 0.556210330 1.044405690 C13 C 0.342189030 0.556602490 0.966028630 C14 C 0.649772240 0.599793060 0.778212080 C15 C 0.582010220 0.583282400 0.764881990 C16 C 0.527962350 0.614962240 0.756184060 C17 C 0.538843890 0.664331180 0.760356920 C18 C 0.606887560 0.681208380 0.773764330 C19 C 0.662124290 0.646398830 0.782534200 C20 C 0.655996920 0.515651280 0.775768260 C21 C 0.585829410 0.531759470 0.763382080 C22 C 0.536506220 0.499779070 0.752827220 C23 C 0.554746250 0.450495440 0.754106050 C24 C 0.625257910 0.434021630 0.766543680 C25 C 0.675251870 0.469137110 0.777377310 C26 C 0.642400820 0.386211620 0.767664410 C27 C 0.593385620 0.350747640 0.756987020 C28 C 0.506983120 0.416590370 0.743730010 C29 C 0.616850890 0.729096900 0.777711760 C30 C 0.562541180 0.764260610 0.769118430 C31 C 0.485979690 0.697943900 0.751990860 C32 C 1.531974330 0.560728740 0.462929790 C33 C 1.739969310 0.561430710 0.403229070 C34 C 1.529212800 0.560636940 0.548033990 C35 C 0.014895570 0.555429870 1.135782220 C36 C -0.089593830 0.555031030 1.214674550 C37 C 0.284386760 0.556286680 1.100137910 H1 H 1.127971040 0.559216170 0.736392060 H2 H 1.126553500 0.559349670 0.585405640 H3 H 0.718698460 0.557783910 0.917913150 H4 H 0.238004310 0.556277400 0.979493600 H5 H 0.476577440 0.603471000 0.746113380 H6 H 0.713241060 0.658330840 0.792562040 H7 H 0.483440680 0.510966110 0.743416970 H8 H 0.728067900 0.457505270 0.786739110 H9 H 0.433676030 0.688539920 0.741851250 H10 H 0.667273710 0.742028680 0.787674990 H11 H 0.694734620 0.373577370 0.776875490 H12 H 0.453346350 0.425686580 0.734112340 H13 H 0.490318520 0.345874020 0.737536090 H14 H 0.458680140 0.768532940 0.749985310 H15 H -0.006191200 0.555264180 1.242864320 H16 H 0.378374360 0.556582850 1.091824340 H17 H -0.093138300 0.555089210 1.151322990 H18 H 1.863831240 0.561803120 0.413475100 H19 H 1.541342300 0.560646930 0.576025980 H20 H 1.537066120 0.560774450 0.428297530 N1 N 0.497685540 0.744159110 0.756186840 N2 N 0.525616260 0.370463800 0.745198860 N3 N 1.718295620 0.561313810 0.454612590 N4 N 0.064905410 0.555526810 1.187921750 O1 O 0.602511350 0.307860200 0.756822310 O2 O 0.565269640 0.807181330 0.771469860 O3 O 1.923881440 0.562081880 0.317938170 O4 O -0.285327800 0.554353360 1.297764600 #END data_SH1_00615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.3745 _cell_length_b 18.8986 _cell_length_c 26.5668 _cell_angle_alpha 90.0 _cell_angle_beta 56.9458 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187520490 0.972698960 0.574379220 C2 C 0.146399020 1.045280940 0.599827060 C3 C 0.056839810 1.037145350 0.648739570 C4 C 0.007807310 1.095455220 0.677973000 C5 C 0.045552450 1.164257260 0.659909960 C6 C 0.135650930 1.172855330 0.610721330 C7 C 0.184521900 1.109751420 0.581394410 C8 C 0.111881780 0.922254710 0.613980790 C9 C 0.035705220 0.961812200 0.657409120 C10 C -0.039438220 0.927043410 0.697355050 C11 C -0.042153380 0.851600390 0.695895100 C12 C 0.034260990 0.811434310 0.652311690 C13 C 0.111807130 0.850571220 0.611210260 C14 C 0.223859240 0.964963020 0.507204470 C15 C 0.315286090 0.947998900 0.474467540 C16 C 0.360698910 0.938763080 0.413660530 C17 C 0.317324850 0.945958370 0.382795820 C18 C 0.225316590 0.963020040 0.415448510 C19 C 0.180426920 0.972228390 0.479458930 C20 C 0.267950140 0.958313950 0.576507280 C21 C 0.342285400 0.943929960 0.516903690 C22 C 0.421060660 0.929668820 0.508528070 C23 C 0.429391100 0.929088580 0.558913510 C24 C 0.354860730 0.943515160 0.619034650 C25 C 0.273319340 0.958225770 0.625456340 C26 C 0.363639230 0.942829830 0.667523770 C27 C 0.444242690 0.928309830 0.662016690 C28 C 0.507534090 0.915001950 0.553042450 C29 C 0.183932990 0.969863550 0.385122940 C30 C 0.227516540 0.960901430 0.321448380 C31 C 0.360074150 0.937171780 0.321319990 C32 C 0.171568890 1.239728830 0.593581500 C33 C 0.123963780 1.303133470 0.622221610 C34 C -0.001044840 1.225075610 0.687896140 C35 C 0.030935660 0.738381740 0.651285280 C36 C -0.045632790 0.698519000 0.691819290 C37 C -0.116440250 0.813699180 0.735247070 H1 H -0.059605290 1.090773150 0.714846110 H2 H 0.251811550 1.115140370 0.544620920 H3 H -0.097545760 0.955520890 0.730416770 H4 H 0.169426620 0.821505860 0.578392180 H5 H 0.429411700 0.925998600 0.388032090 H6 H 0.111789970 0.984976170 0.504552930 H7 H 0.477888600 0.918695360 0.464221470 H8 H 0.217028230 0.969097170 0.669958790 H9 H 0.428583970 0.924396600 0.293473410 H10 H 0.115471180 0.982546030 0.409001520 H11 H 0.308577940 0.953498660 0.712457960 H12 H 0.566352300 0.903700370 0.509957440 H13 H 0.570989350 0.904453330 0.596511400 H14 H 0.349459310 0.937728910 0.248414380 H15 H -0.171838790 0.715404090 0.761849990 H16 H -0.176300940 0.839292440 0.769153260 H17 H 0.087441810 0.707983800 0.619029070 H18 H 0.001508010 1.333388760 0.690715870 H19 H -0.068493620 1.223617310 0.724916090 H20 H 0.238565810 1.246714450 0.557029940 N1 N 0.317633990 0.944251240 0.293454990 N2 N 0.513496110 0.914816470 0.601227870 N3 N 0.036122930 1.289128310 0.669961360 N4 N -0.117140270 0.742733280 0.732859870 O1 O 0.459630500 0.926276700 0.701307740 O2 O 0.197931370 0.965632450 0.290068170 O3 O 0.148658790 1.364521000 0.611041140 O4 O -0.056131360 0.634444940 0.695082410 #END data_SH1_00616 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.9432 _cell_length_b 25.2077 _cell_length_c 26.2144 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.830207050 0.407581500 0.365875990 C2 C 0.742732670 0.409983190 0.408647470 C3 C 0.767233020 0.453318720 0.442950330 C4 C 0.699460520 0.462652210 0.483954400 C5 C 0.604579730 0.429393590 0.492646570 C6 C 0.579394260 0.385704130 0.458282850 C7 C 0.653386830 0.377548970 0.415646680 C8 C 0.907267040 0.454169290 0.379419860 C9 C 0.867978480 0.480377590 0.425051510 C10 C 0.924680380 0.523144530 0.443939020 C11 C 1.022693380 0.541699520 0.418353870 C12 C 1.062732750 0.515520200 0.372408190 C13 C 1.000012440 0.470634530 0.354071550 C14 C 0.891630280 0.354229730 0.363084400 C15 C 0.877170050 0.330635030 0.313289110 C16 C 0.925222440 0.282747280 0.302539650 C17 C 0.989622540 0.256273930 0.340724660 C18 C 1.004543520 0.279782570 0.390926570 C19 C 0.952194130 0.330286220 0.400329580 C20 C 0.779167160 0.411941470 0.312352640 C21 C 0.808301520 0.365972960 0.282224780 C22 C 0.771258770 0.361745910 0.233092710 C23 C 0.703772760 0.402928040 0.211799970 C24 C 0.674116320 0.449310840 0.241892920 C25 C 0.715260270 0.451863820 0.293452120 C26 C 0.608699910 0.488965420 0.220904600 C27 C 0.566979110 0.487122830 0.169676770 C28 C 0.663985510 0.400709720 0.162302860 C29 C 1.067083040 0.253813270 0.427632600 C30 C 1.119794670 0.203538020 0.418984650 C31 C 1.040127350 0.207760250 0.331929540 C32 C 0.487300230 0.353729070 0.467052600 C33 C 0.412724450 0.361226880 0.509270560 C34 C 0.533190570 0.437018770 0.533529950 C35 C 1.157743270 0.533813390 0.347921280 C36 C 1.221251820 0.578411460 0.365595500 C37 C 1.083314180 0.584787600 0.435776810 H1 H 0.716038020 0.494940540 0.510285360 H2 H 0.635908800 0.345159050 0.389615680 H3 H 0.896904990 0.543526110 0.478145710 H4 H 1.028626420 0.450612380 0.319859880 H5 H 0.915620650 0.264181540 0.265438500 H6 H 0.962404740 0.348418800 0.437551080 H7 H 0.791970110 0.327626260 0.209665190 H8 H 0.693994680 0.486162510 0.316461950 H9 H 1.033406500 0.187388650 0.295655660 H10 H 1.078710010 0.270967860 0.465116240 H11 H 0.586146290 0.523652240 0.242974420 H12 H 0.681976190 0.367645320 0.137186330 H13 H 0.571848840 0.438068990 0.106971280 H14 H 1.136941220 0.148224900 0.361784670 H15 H 1.219112870 0.632974650 0.423974530 H16 H 1.059551020 0.606637080 0.469692200 H17 H 1.188252310 0.514613940 0.313699370 H18 H 0.392703000 0.410989490 0.570826030 H19 H 0.545602650 0.468585350 0.561017100 H20 H 0.467804330 0.321107420 0.441708940 N1 N 1.100249520 0.183753710 0.368558100 N2 N 0.600640230 0.440025480 0.143260880 N3 N 0.444547380 0.405113770 0.540781250 N4 N 1.175214930 0.601387270 0.410938550 O1 O 0.508984690 0.519524410 0.147234310 O2 O 1.176513700 0.177092710 0.448276530 O3 O 0.329472440 0.335710340 0.520755930 O4 O 1.305773740 0.597963500 0.347267460 #END data_SH1_00617 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.5146 _cell_length_b 13.2929 _cell_length_c 24.7557 _cell_angle_alpha 90.0 _cell_angle_beta 52.3687 _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 0.201056170 0.909175490 0.226392630 C2 C 0.177022340 0.818244890 0.216869110 C3 C 0.212646340 0.778794860 0.148494720 C4 C 0.198930310 0.697317370 0.129047070 C5 C 0.149313020 0.651582910 0.176597600 C6 C 0.113256810 0.690872690 0.245502370 C7 C 0.129569390 0.776831060 0.263457430 C8 C 0.254203210 0.917434110 0.156158710 C9 C 0.259908130 0.839527320 0.111321010 C10 C 0.304587120 0.833086750 0.045944720 C11 C 0.345465920 0.903633990 0.022322430 C12 C 0.339999670 0.982247600 0.067161050 C13 C 0.292165660 0.985795650 0.135560550 C14 C 0.168282020 1.005059760 0.247662460 C15 C 0.154657990 1.042551470 0.311504750 C16 C 0.125385280 1.127771300 0.339841870 C17 C 0.108414160 1.179355360 0.306037360 C18 C 0.121979840 1.142066870 0.241765530 C19 C 0.152883240 1.051985230 0.214052820 C20 C 0.204708750 0.895941830 0.284891630 C21 C 0.176961710 0.975732790 0.334302860 C22 C 0.175244730 0.978392900 0.390811390 C23 C 0.200968340 0.902026480 0.400669520 C24 C 0.228971590 0.821487790 0.351155450 C25 C 0.229618870 0.822104480 0.292489430 C26 C 0.253746170 0.747891700 0.361197700 C27 C 0.253527740 0.746019680 0.419254330 C28 C 0.200487860 0.901007260 0.456913600 C29 C 0.105347390 1.192600290 0.209444300 C30 C 0.074568560 1.282337770 0.236236760 C31 C 0.078727150 1.265922530 0.332387300 C32 C 0.065296210 0.646023460 0.291152450 C33 C 0.048380390 0.560449570 0.274216850 C34 C 0.133414270 0.569005890 0.159664120 C35 C 0.379829040 1.050185750 0.043774170 C36 C 0.427704500 1.047847920 -0.024112470 C37 C 0.391503000 0.900634310 -0.043319930 H1 H 0.224981720 0.666247980 0.077993700 H2 H 0.103189070 0.807154760 0.314623000 H3 H 0.309837500 0.775277030 0.011256230 H4 H 0.287396240 1.043911400 0.169720550 H5 H 0.114626320 1.157477170 0.387746630 H6 H 0.163371010 1.023062970 0.166164450 H7 H 0.154668850 1.037509070 0.428680740 H8 H 0.250316040 0.762636790 0.255021630 H9 H 0.066844750 1.298976000 0.379974900 H10 H 0.115233220 1.165483760 0.161587550 H11 H 0.274695300 0.687615770 0.324657510 H12 H 0.180589300 0.958042460 0.496320940 H13 H 0.224460050 0.828053010 0.506243550 H14 H 0.041565670 1.376263540 0.319159780 H15 H 0.462898030 0.965216090 -0.112341150 H16 H 0.398889670 0.844661580 -0.080128220 H17 H 0.376155270 1.108982990 0.076731430 H18 H 0.075187060 0.467035770 0.192585350 H19 H 0.157772520 0.534840530 0.109508000 H20 H 0.038172470 0.674671690 0.342559600 N1 N 0.063303010 1.312907830 0.299486590 N2 N 0.225018590 0.828216960 0.464890050 N3 N 0.086510860 0.527503160 0.205427620 N4 N 0.429310270 0.967964550 -0.064172810 O1 O 0.273864550 0.685344650 0.433395110 O2 O 0.057769050 1.332953120 0.212399760 O3 O 0.007250370 0.514911040 0.310019050 O4 O 0.465287710 1.103445820 -0.050216380 #END data_SH1_00618 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 38.4286 _cell_length_b 38.2179 _cell_length_c 31.5477 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360909750 0.749923350 0.505249310 C2 C 0.374876190 0.778145670 0.475163750 C3 C 0.369298480 0.767935090 0.431593870 C4 C 0.379839490 0.789409550 0.399450800 C5 C 0.396353190 0.821901100 0.409180980 C6 C 0.402052730 0.832352130 0.452958080 C7 C 0.390463360 0.808799860 0.485652550 C8 C 0.346763580 0.722509250 0.474207320 C9 C 0.352082120 0.733868180 0.431008120 C10 C 0.341350220 0.713251660 0.398141940 C11 C 0.324894820 0.680515840 0.406752600 C12 C 0.319454920 0.668912110 0.450150840 C13 C 0.331238620 0.691590370 0.483639170 C14 C 0.388667460 0.735393080 0.535420790 C15 C 0.378075920 0.740315120 0.578957710 C16 C 0.399108260 0.729203740 0.611164660 C17 C 0.431515570 0.712745640 0.601532320 C18 C 0.442345850 0.707701230 0.557788630 C19 C 0.419253450 0.719875980 0.525024360 C20 C 0.333331840 0.763655240 0.536205740 C21 C 0.344192570 0.757622180 0.579438490 C22 C 0.323360180 0.767896020 0.612240620 C23 C 0.290893570 0.784583600 0.603530780 C24 C 0.279790790 0.790741660 0.560099000 C25 C 0.302679060 0.779418550 0.526680340 C26 C 0.248299160 0.806929130 0.552013700 C27 C 0.225179380 0.818380430 0.584847510 C28 C 0.268793550 0.795523340 0.635488730 C29 C 0.473782430 0.691729070 0.548807400 C30 C 0.497105450 0.679446520 0.580980230 C31 C 0.453810440 0.700990600 0.632858260 C32 C 0.418074300 0.863873620 0.462033500 C33 C 0.429784360 0.887649490 0.429930970 C34 C 0.407545280 0.844637520 0.377922110 C35 C 0.303488540 0.637162790 0.458140570 C36 C 0.291590230 0.614244220 0.425235830 C37 C 0.313521310 0.658612500 0.374727230 H1 H 0.375953630 0.782345440 0.366464790 H2 H 0.394494490 0.816160900 0.518482880 H3 H 0.345039090 0.721184770 0.365413460 H4 H 0.327402610 0.683366760 0.516202390 H5 H 0.391753760 0.732592670 0.644128240 H6 H 0.426900160 0.716339530 0.492216600 H7 H 0.330919720 0.763667060 0.644992130 H8 H 0.294825990 0.783790530 0.494093440 H9 H 0.447830010 0.703668650 0.666270170 H10 H 0.482086380 0.687846280 0.516358310 H11 H 0.239791210 0.811636800 0.519804080 H12 H 0.274982280 0.791992670 0.668727790 H13 H 0.222379260 0.819091830 0.649979940 H14 H 0.500311510 0.677068230 0.646026910 H15 H 0.289873710 0.612078830 0.360094650 H16 H 0.316514600 0.665168790 0.341507270 H17 H 0.299315280 0.628281800 0.490324310 H18 H 0.431122310 0.891530800 0.364892930 H19 H 0.404355620 0.838961090 0.344492110 H20 H 0.422439640 0.871900820 0.494507360 N1 N 0.484140870 0.685596110 0.622879040 N2 N 0.238402990 0.811160300 0.626373800 N3 N 0.423007710 0.875036870 0.387992550 N4 N 0.298118300 0.627959680 0.383749880 O1 O 0.196955000 0.832845880 0.581531970 O2 O 0.525308700 0.665082240 0.576862000 O3 O 0.444136770 0.915966820 0.434135290 O4 O 0.277265800 0.585828320 0.428465080 #END data_SH1_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 56.5284 _cell_length_b 9.5813 _cell_length_c 15.2686 _cell_angle_alpha 90.0 _cell_angle_beta 131.3985 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114346340 0.169897020 0.195877290 C2 C 0.100657190 0.254250650 0.085924610 C3 C 0.114583370 0.209727690 0.038300260 C4 C 0.105692650 0.271545000 -0.060209110 C5 C 0.082623710 0.380095410 -0.115576240 C6 C 0.068503990 0.425450110 -0.068145990 C7 C 0.078675390 0.356979260 0.035784890 C8 C 0.137575070 0.072463980 0.205950040 C9 C 0.137187860 0.098407390 0.111791080 C10 C 0.156225310 0.022678900 0.104082280 C11 C 0.176434820 -0.081933090 0.189425800 C12 C 0.176951100 -0.108622620 0.284439450 C13 C 0.156450260 -0.025990300 0.288645660 C14 C 0.129955950 0.261094010 0.304346270 C15 C 0.115271130 0.237610240 0.352500720 C16 C 0.125613570 0.308637600 0.449880100 C17 C 0.150951350 0.405889690 0.503555620 C18 C 0.165846560 0.430058360 0.455582600 C19 C 0.154075670 0.352613930 0.352878470 C20 C 0.089189080 0.091793140 0.187263410 C21 C 0.090307370 0.133945200 0.280804440 C22 C 0.069804350 0.076890940 0.289597360 C23 C 0.047338040 -0.024323810 0.205980870 C24 C 0.046074290 -0.067259290 0.111600740 C25 C 0.068189860 -0.004043700 0.106217650 C26 C 0.024220900 -0.165352890 0.031072440 C27 C 0.002025310 -0.229393170 0.035000450 C28 C 0.026030700 -0.085421770 0.210666670 C29 C 0.190370290 0.524467870 0.508247770 C30 C 0.202401600 0.602501570 0.610474510 C31 C 0.162367830 0.480590680 0.602224710 C32 C 0.046185200 0.530682540 -0.122441190 C33 C 0.035769150 0.600042900 -0.225908810 C34 C 0.072755090 0.446277070 -0.215419460 C35 C 0.196610090 -0.210187830 0.366628170 C36 C 0.217173880 -0.293449830 0.363884650 C37 C 0.196184030 -0.161643110 0.185878400 H1 H 0.115795940 0.240012700 -0.097719790 H2 H 0.068400580 0.389428300 0.072394350 H3 H 0.156376120 0.040136370 0.034214750 H4 H 0.156519000 -0.044433690 0.358883640 H5 H 0.114981810 0.292895560 0.487756810 H6 H 0.164894470 0.369287670 0.315871080 H7 H 0.070160710 0.106777770 0.359031200 H8 H 0.067596000 -0.034802530 0.036436970 H9 H 0.152677300 0.469143580 0.643779600 H10 H 0.201620260 0.543219240 0.473246450 H11 H 0.023081790 -0.198032380 -0.039509330 H12 H 0.025300100 -0.059628060 0.277952460 H13 H -0.010372720 -0.224558350 0.134910670 H14 H 0.194446660 0.625682220 0.723149490 H15 H 0.229340830 -0.317249490 0.264062770 H16 H 0.197327000 -0.148787250 0.118233980 H17 H 0.197175220 -0.230879570 0.437692120 H18 H 0.043923620 0.595996770 -0.338777370 H19 H 0.082014520 0.419156780 -0.256675150 H20 H 0.035529330 0.565217910 -0.087858450 N1 N 0.186236350 0.571409220 0.650897320 N2 N 0.005148940 -0.180354510 0.130817640 N3 N 0.051013150 0.548096660 -0.265667400 N4 N 0.214948200 -0.259366500 0.267328970 O1 O -0.018185620 -0.316499120 -0.030783970 O2 O 0.223770510 0.688023580 0.664105510 O3 O 0.016368950 0.693553490 -0.281024790 O4 O 0.235416160 -0.385347280 0.431152520 #END data_SH1_00620 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.7177 _cell_length_b 14.5047 _cell_length_c 14.1843 _cell_angle_alpha 90.0 _cell_angle_beta 63.6213 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649260620 0.736221760 0.045802260 C2 C 0.770537190 0.694098830 -0.056653220 C3 C 0.755100380 0.594947790 -0.054371340 C4 C 0.852223800 0.543463800 -0.138239840 C5 C 0.968702560 0.588169740 -0.227852990 C6 C 0.984923950 0.687935430 -0.230711530 C7 C 0.879724310 0.739025390 -0.140362290 C8 C 0.562936560 0.650539910 0.106825680 C9 C 0.627973290 0.568275460 0.045729090 C10 C 0.568020210 0.483837850 0.085539090 C11 C 0.441068720 0.477478150 0.187588390 C12 C 0.375013940 0.559977990 0.249534100 C13 C 0.442371220 0.647262890 0.204040390 C14 C 0.718530440 0.793759900 0.104852310 C15 C 0.660155170 0.886949640 0.119340630 C16 C 0.707225570 0.950097630 0.170356720 C17 C 0.814126720 0.923446100 0.209134630 C18 C 0.873363750 0.829774130 0.194848420 C19 C 0.820183400 0.765876550 0.140569290 C20 C 0.545055240 0.806495740 0.028156010 C21 C 0.553934490 0.894749360 0.072373450 C22 C 0.469765270 0.967537690 0.065355670 C23 C 0.373308180 0.955830020 0.014183790 C24 C 0.363786000 0.867208020 -0.030502640 C25 C 0.454731140 0.792713970 -0.021013300 C26 C 0.270023780 0.856614630 -0.079908600 C27 C 0.178699820 0.929933980 -0.090123920 C28 C 0.285680170 1.027112650 0.004803960 C29 C 0.976847330 0.804677350 0.232717170 C30 C 1.031097710 0.867293870 0.286910720 C31 C 0.865641190 0.984492380 0.261345120 C32 C 1.098133010 0.730542090 -0.317882280 C33 C 1.203868010 0.680862880 -0.408512990 C34 C 1.070104780 0.539486370 -0.314879010 C35 C 0.252063350 0.553050140 0.348277510 C36 C 0.183507060 0.466811900 0.394852640 C37 C 0.375864490 0.393845860 0.231730710 H1 H 0.843030250 0.468895760 -0.138476980 H2 H 0.890096910 0.813487700 -0.141100040 H3 H 0.614774190 0.421010400 0.041235060 H4 H 0.394621740 0.709526380 0.249095540 H5 H 0.665109170 1.020523350 0.182248650 H6 H 0.863129090 0.695720510 0.129179700 H7 H 0.474402940 1.034529360 0.097920440 H8 H 0.449071440 0.726122040 -0.053862210 H9 H 0.827554420 1.055577840 0.275467200 H10 H 1.021628770 0.735135370 0.222504870 H11 H 0.262106750 0.790946750 -0.113433380 H12 H 0.285754710 1.095401240 0.035773500 H13 H 0.132179140 1.066741590 -0.050280580 H14 H 1.003368570 1.002703070 0.335142570 H15 H 0.209449150 0.328355760 0.359626450 H16 H 0.417743850 0.328958390 0.191173020 H17 H 0.202047110 0.614025380 0.395029190 H18 H 1.252369580 0.547139020 -0.461506940 H19 H 1.066331630 0.465021910 -0.319492460 H20 H 1.111188070 0.804753250 -0.320812560 N1 N 0.966247360 0.957530720 0.296995430 N2 N 0.195958820 1.014145150 -0.043758960 N3 N 1.178589320 0.583344870 -0.398104450 N4 N 0.256473950 0.389906650 0.327900090 O1 O 0.092387580 0.928663040 -0.131765970 O2 O 1.121668420 0.853024410 0.323505710 O3 O 1.307621530 0.710843570 -0.489345020 O4 O 0.075527050 0.452373970 0.480723400 #END data_SH1_00621 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.4465 _cell_length_b 11.9284 _cell_length_c 24.4208 _cell_angle_alpha 90.0 _cell_angle_beta 75.3189 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349021040 0.930962090 0.549481130 C2 C 0.301848760 0.934539740 0.549074380 C3 C 0.296318030 0.891806720 0.496035280 C4 C 0.256584490 0.887498520 0.486690000 C5 C 0.220684970 0.925400700 0.529554300 C6 C 0.226006730 0.968511950 0.583042920 C7 C 0.268524340 0.971278410 0.590793850 C8 C 0.369833240 0.881629200 0.491013720 C9 C 0.337946710 0.859400820 0.460484210 C10 C 0.349647800 0.815049960 0.407214980 C11 C 0.393456770 0.790890670 0.382012860 C12 C 0.425726630 0.813042090 0.412485390 C13 C 0.411748110 0.859813400 0.468478670 C14 C 0.366951050 1.046009710 0.559418470 C15 C 0.383795760 1.042762000 0.608783670 C16 C 0.401398500 1.136833830 0.625342110 C17 C 0.403031880 1.238028220 0.593627280 C18 C 0.386143560 1.241922730 0.543894360 C19 C 0.367929590 1.140552160 0.528226880 C20 C 0.357440980 0.861664320 0.598429010 C21 C 0.377971050 0.929882020 0.632672500 C22 C 0.388376020 0.884484530 0.678749540 C23 C 0.378848510 0.769552060 0.692784820 C24 C 0.358190690 0.700379000 0.658515460 C25 C 0.347892470 0.752195290 0.610415440 C26 C 0.349100100 0.589163030 0.672485350 C27 C 0.359102020 0.536139230 0.720184230 C28 C 0.388655550 0.719289700 0.738932520 C29 C 0.387887120 1.340355440 0.513476430 C30 C 0.405884150 1.442057990 0.528417030 C31 C 0.420489230 1.335673800 0.608452810 C32 C 0.191026290 1.005018710 0.624271120 C33 C 0.148478790 1.002918630 0.617327670 C34 C 0.179765500 0.922964500 0.522367710 C35 C 0.468066620 0.789325460 0.387690160 C36 C 0.482582250 0.742776370 0.332020010 C37 C 0.407088270 0.745973580 0.328243550 H1 H 0.251578380 0.855772230 0.447218910 H2 H 0.273102060 1.003154990 0.630418170 H3 H 0.326317000 0.797576070 0.383394740 H4 H 0.435366970 0.876892690 0.491839030 H5 H 0.414268630 1.136595380 0.662261020 H6 H 0.355174820 1.141880110 0.491260260 H7 H 0.403809820 0.933930830 0.705153130 H8 H 0.332482600 0.701892670 0.584368170 H9 H 0.433800790 1.340360640 0.644850630 H10 H 0.375410430 1.344148540 0.476394700 H11 H 0.333730370 0.536947260 0.647260970 H12 H 0.404051540 0.764512860 0.766758290 H13 H 0.386610470 0.574868190 0.785031960 H14 H 0.434447750 1.500808750 0.589005800 H15 H 0.458209980 0.691189790 0.266171970 H16 H 0.385244070 0.726848350 0.302528970 H17 H 0.492336520 0.805494750 0.410005130 H18 H 0.116717750 0.957079220 0.557789150 H19 H 0.172869740 0.892200420 0.483887900 H20 H 0.194636910 1.037252320 0.664231150 N1 N 0.421605220 1.429672180 0.577837200 N2 N 0.379317470 0.610992760 0.751147460 N3 N 0.146577830 0.959170110 0.563415810 N4 N 0.448509380 0.724070070 0.305583110 O1 O 0.352643970 0.439363510 0.736502590 O2 O 0.409133230 1.533269840 0.504942010 O3 O 0.115416430 1.032702040 0.650508750 O4 O 0.518848300 0.718575890 0.305997350 #END data_SH1_00622 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.1339 _cell_length_b 26.455 _cell_length_c 13.2043 _cell_angle_alpha 90.0 _cell_angle_beta 145.9768 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796501310 0.136790760 0.496701860 C2 C 0.883790780 0.120877840 0.498609440 C3 C 0.830872450 0.074239430 0.399676410 C4 C 0.893677400 0.053228720 0.384452540 C5 C 1.011581410 0.077594590 0.466725040 C6 C 1.065419150 0.124544230 0.566502840 C7 C 0.995521140 0.145127740 0.578565680 C8 C 0.688100520 0.094260180 0.386126630 C9 C 0.711039190 0.057942230 0.330789050 C10 C 0.625780570 0.016796950 0.230446500 C11 C 0.514223640 0.009963260 0.180800310 C12 C 0.490504980 0.046359490 0.236011500 C13 C 0.583261000 0.089053600 0.341601450 C14 C 0.882766800 0.142584750 0.686604330 C15 C 0.868457520 0.193157120 0.711199390 C16 C 0.936987610 0.206511050 0.871566280 C17 C 1.022539230 0.170263820 1.014191480 C18 C 1.037428330 0.119292310 0.990408720 C19 C 0.963071270 0.107123840 0.818911840 C20 C 0.731364080 0.189447460 0.415464120 C21 C 0.775752440 0.221853460 0.545173250 C22 C 0.729743170 0.270665380 0.500407300 C23 C 0.637815400 0.289369220 0.325154560 C24 C 0.592694780 0.256973430 0.193902750 C25 C 0.644120680 0.205853110 0.247709180 C26 C 0.503659030 0.275467220 0.024550910 C27 C 0.451406460 0.326221970 -0.031428140 C28 C 0.588061050 0.338434110 0.272653770 C29 C 1.120534910 0.084476420 1.129402180 C30 C 1.195329820 0.095887980 1.300990820 C31 C 1.094217430 0.181714930 1.179226310 C32 C 1.179676190 0.147830070 0.645682640 C33 C 1.250598490 0.127918430 0.635142550 C34 C 1.079181410 0.058015110 0.455632750 C35 C 0.382155960 0.039385540 0.187193230 C36 C 0.288789160 -0.002858550 0.082183210 C37 C 0.424778050 -0.030967480 0.079414340 H1 H 0.855953970 0.018227020 0.310880240 H2 H 1.034214350 0.180118310 0.652433060 H3 H 0.640795180 -0.011028480 0.187179020 H4 H 0.567166080 0.116585250 0.383998110 H5 H 0.927978790 0.244248820 0.893461500 H6 H 0.972939640 0.069294430 0.798729050 H7 H 0.761539020 0.295771770 0.595379540 H8 H 0.611567370 0.181145570 0.151583610 H9 H 1.089119860 0.218734930 1.208680660 H10 H 1.132314940 0.046438700 1.113091190 H11 H 0.469447370 0.251670900 -0.074136880 H12 H 0.616270310 0.365152670 0.361733040 H13 H 0.465775810 0.391018320 0.069608020 H14 H 1.226095050 0.155581760 1.431464560 H15 H 0.255680270 -0.066539210 -0.039626590 H16 H 0.434783280 -0.059903930 0.032541080 H17 H 0.363599090 0.066249200 0.227589390 H18 H 1.238754230 0.067130290 0.525552080 H19 H 1.046153860 0.023227390 0.384019690 H20 H 1.220572480 0.182784800 0.720238510 N1 N 1.173956950 0.146864730 1.311011990 N2 N 0.501695820 0.355023440 0.106909100 N3 N 1.189882080 0.081740940 0.534364710 N4 N 0.320681510 -0.036440890 0.034640360 O1 O 0.372939970 0.346567440 -0.176280060 O2 O 1.271236430 0.068436830 1.432629820 O3 O 1.351684980 0.145039190 0.699138070 O4 O 0.190291520 -0.012875230 0.031431510 #END data_SH1_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 18.4008 _cell_length_b 20.4667 _cell_length_c 22.9051 _cell_angle_alpha 90.0 _cell_angle_beta 129.6784 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285827960 0.577250780 0.048370680 C2 C 0.236206700 0.546892650 -0.030056880 C3 C 0.237565800 0.476452730 -0.025273980 C4 C 0.196994490 0.439521360 -0.088959390 C5 C 0.153397090 0.470911820 -0.160033810 C6 C 0.151753970 0.541785890 -0.165283100 C7 C 0.195465370 0.578464050 -0.096541920 C8 C 0.315665590 0.516626970 0.098442460 C9 C 0.286215470 0.457919960 0.053409370 C10 C 0.305750710 0.398091290 0.086941400 C11 C 0.355294660 0.393999340 0.166524720 C12 C 0.385156930 0.452877170 0.212211050 C13 C 0.362862560 0.514705550 0.174168740 C14 C 0.368946390 0.621559670 0.074424890 C15 C 0.354567750 0.686601150 0.089902960 C16 C 0.420481980 0.734088490 0.113951870 C17 C 0.503398260 0.719042280 0.123658830 C18 C 0.518350860 0.653686630 0.108194950 C19 C 0.446788780 0.605416290 0.082980940 C20 C 0.222471720 0.623928500 0.050652590 C21 C 0.264874550 0.688052450 0.075343720 C22 C 0.219965180 0.737335250 0.081401560 C23 C 0.131133050 0.725074540 0.063215500 C24 C 0.088027750 0.660659170 0.038328730 C25 C 0.138207080 0.610411500 0.032894740 C26 C 0.001966330 0.649309140 0.020846100 C27 C -0.049018300 0.698692570 0.025902420 C28 C 0.082577500 0.773131840 0.068313100 C29 C 0.598904140 0.639629640 0.117784520 C30 C 0.670884080 0.687015970 0.142819280 C31 C 0.572401540 0.765187090 0.147868910 C32 C 0.109353910 0.571695350 -0.234395950 C33 C 0.065505520 0.536018590 -0.303399980 C34 C 0.111294130 0.435957610 -0.226263220 C35 C 0.433092530 0.448367400 0.289241540 C36 C 0.455910920 0.387287340 0.328092770 C37 C 0.376931100 0.334761010 0.203402510 H1 H 0.197069280 0.386537820 -0.086882110 H2 H 0.194912650 0.631368080 -0.099372730 H3 H 0.284401720 0.353265050 0.054382510 H4 H 0.384579450 0.559134310 0.207328460 H5 H 0.411353840 0.783320420 0.125957060 H6 H 0.456733030 0.556411440 0.071168020 H7 H 0.250316210 0.785927710 0.099815020 H8 H 0.107140850 0.562068330 0.014439530 H9 H 0.567066270 0.815055030 0.160688110 H10 H 0.610718320 0.591141730 0.106436990 H11 H -0.030729400 0.601544060 0.002268610 H12 H 0.109439740 0.822481240 0.086346830 H13 H -0.035968110 0.795718780 0.054722130 H14 H 0.699881330 0.783774950 0.174263580 H15 H 0.439172680 0.288763640 0.304885890 H16 H 0.357412950 0.288487170 0.173818150 H17 H 0.455633720 0.491887790 0.323760940 H18 H 0.040129880 0.440782870 -0.340572340 H19 H 0.109243740 0.383029320 -0.227593370 H20 H 0.107739440 0.624411870 -0.238925430 N1 N 0.649704840 0.749668950 0.156512690 N2 N -0.000889620 0.760225360 0.050834440 N3 N 0.070802840 0.466772880 -0.292343790 N4 N 0.423609060 0.332363940 0.278340100 O1 O -0.124917060 0.694372570 0.012044940 O2 O 0.744371650 0.680272910 0.153222110 O3 O 0.026208330 0.556983160 -0.367196690 O4 O 0.497623890 0.377387960 0.395334720 #END data_SH1_00624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.9065 _cell_length_b 12.8365 _cell_length_c 23.6154 _cell_angle_alpha 90.0 _cell_angle_beta 64.1315 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338738930 1.241062430 0.684640420 C2 C 0.302384200 1.246177900 0.756100410 C3 C 0.300985280 1.145565810 0.784162800 C4 C 0.270845890 1.132681120 0.847697550 C5 C 0.240836560 1.219037850 0.886042130 C6 C 0.242052230 1.320533850 0.858128960 C7 C 0.274430140 1.330023830 0.790978650 C8 C 0.357946120 1.126792420 0.674897200 C9 C 0.335010760 1.072463690 0.734440080 C10 C 0.346913620 0.969259280 0.736539320 C11 C 0.382061260 0.915650970 0.679676560 C12 C 0.405294780 0.969823120 0.619575280 C13 C 0.391482740 1.078516740 0.619906050 C14 C 0.305680720 1.273010260 0.647064980 C15 C 0.333975720 1.359294880 0.605893400 C16 C 0.311588480 1.400228140 0.568003460 C17 C 0.260215200 1.357281910 0.569365060 C18 C 0.231503550 1.270432580 0.610680220 C19 C 0.256822530 1.230144960 0.649668020 C20 C 0.388942750 1.318289380 0.660511270 C21 C 0.384958860 1.387023540 0.614128620 C22 C 0.425564100 1.462221970 0.586414410 C23 C 0.471803180 1.472387580 0.603553040 C24 C 0.476093790 1.403487460 0.650197490 C25 C 0.432228940 1.325544320 0.677996910 C26 C 0.521046670 1.414007360 0.666461970 C27 C 0.565091690 1.491094420 0.639316070 C28 C 0.514068510 1.547098410 0.577027320 C29 C 0.181772950 1.229415480 0.611631660 C30 C 0.155938760 1.268468970 0.573185130 C31 C 0.235684070 1.395620920 0.532027690 C32 C 0.212834460 1.403652670 0.895691120 C33 C 0.180387140 1.395709570 0.962586310 C34 C 0.209659210 1.210426530 0.950566760 C35 C 0.439292070 0.917173950 0.564782640 C36 C 0.453499320 0.809030910 0.563519670 C37 C 0.395479360 0.811250410 0.679043340 H1 H 0.269117750 1.057918150 0.869926890 H2 H 0.275823900 1.405131590 0.769340600 H3 H 0.330213460 0.926676350 0.780656590 H4 H 0.408428270 1.120185880 0.575523920 H5 H 0.332013800 1.465034420 0.536662150 H6 H 0.236002400 1.165392740 0.680781540 H7 H 0.423548660 1.514822370 0.551448690 H8 H 0.434732730 1.273460950 0.712865670 H9 H 0.254175890 1.460132150 0.499875890 H10 H 0.160069970 1.164770770 0.642206100 H11 H 0.524639620 1.363128900 0.701125690 H12 H 0.514248370 1.601664770 0.541927100 H13 H 0.587843420 1.609860640 0.574381940 H14 H 0.169657300 1.382275360 0.506763860 H15 H 0.438256210 0.686309940 0.624821250 H16 H 0.380021770 0.764865660 0.721616110 H17 H 0.456798180 0.956764470 0.519804980 H18 H 0.159106630 1.285962050 1.032713690 H19 H 0.206421000 1.137792670 0.975284500 H20 H 0.213462810 1.479522920 0.875390090 N1 N 0.187328880 1.353698090 0.534271640 N2 N 0.557075740 1.554904240 0.594047240 N3 N 0.181836190 1.292976580 0.985486120 N4 N 0.428653330 0.762793200 0.624846850 O1 O 0.606500110 1.507558430 0.649931780 O2 O 0.112443310 1.238736520 0.570078840 O3 O 0.153088230 1.463217500 1.000238830 O4 O 0.482873780 0.754797870 0.518363960 #END data_SH1_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 22.0811 _cell_length_b 14.5731 _cell_length_c 24.4301 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181936300 0.367265660 0.886780480 C2 C 0.161137440 0.339939690 0.829142170 C3 C 0.110107930 0.395364820 0.812490170 C4 C 0.084332290 0.382301480 0.762261630 C5 C 0.108088790 0.313722690 0.726461700 C6 C 0.159440830 0.257680950 0.742941820 C7 C 0.184962160 0.274156900 0.796267970 C8 C 0.137335340 0.444205330 0.901260640 C9 C 0.095535550 0.459214330 0.856649100 C10 C 0.051756950 0.525042380 0.860981000 C11 C 0.047618240 0.578725870 0.909732680 C12 C 0.089531550 0.564004750 0.954801540 C13 C 0.134819640 0.493811990 0.948201330 C14 C 0.180877840 0.287335850 0.927607870 C15 C 0.240392170 0.273463200 0.950751630 C16 C 0.249628520 0.205363840 0.988255540 C17 C 0.200225080 0.148202640 1.004369750 C18 C 0.140198790 0.161765450 0.981252700 C19 C 0.132850200 0.234438500 0.941896510 C20 C 0.248402820 0.397574740 0.889098470 C21 C 0.281740690 0.340964080 0.927169550 C22 C 0.342067770 0.356263830 0.935535440 C23 C 0.371840800 0.428333720 0.906488090 C24 C 0.338580160 0.485590400 0.868107350 C25 C 0.275108860 0.466672330 0.860766830 C26 C 0.367852980 0.555199960 0.840180850 C27 C 0.430977910 0.575051100 0.846942210 C28 C 0.432796040 0.446847910 0.913353830 C29 C 0.092662130 0.106026170 0.997143180 C30 C 0.099100460 0.033365500 1.036241740 C31 C 0.206987050 0.078289570 1.042156550 C32 C 0.182092890 0.191443930 0.707959970 C33 C 0.157297980 0.174052330 0.654749110 C34 C 0.083776410 0.297561090 0.675191550 C35 C 0.085131560 0.616380720 1.001835020 C36 C 0.040371760 0.686529610 1.009151540 C37 C 0.004216780 0.646243160 0.916326950 H1 H 0.045971020 0.423023040 0.748783320 H2 H 0.223280080 0.233020880 0.809250550 H3 H 0.019813990 0.537666180 0.828062310 H4 H 0.166465020 0.481863840 0.981386220 H5 H 0.293889660 0.193527030 1.006245390 H6 H 0.088407070 0.245561860 0.924217880 H7 H 0.368128510 0.314716340 0.963904900 H8 H 0.249574470 0.508678660 0.832312700 H9 H 0.250070740 0.063340840 1.061436750 H10 H 0.047806880 0.115547960 0.980189380 H11 H 0.343517220 0.598210720 0.811522710 H12 H 0.461034990 0.407651700 0.941093980 H13 H 0.504303270 0.528151240 0.890757720 H14 H 0.165078100 -0.025484440 1.084265950 H15 H -0.030564130 0.745020470 0.967118900 H16 H -0.028821900 0.661827580 0.884870910 H17 H 0.116101060 0.605976000 1.035618420 H18 H 0.088948800 0.221214080 0.604877880 H19 H 0.045506130 0.336074430 0.659592240 H20 H 0.220299300 0.149364440 0.719825680 N1 N 0.159712750 0.025570180 1.056562540 N2 N 0.459636750 0.515081010 0.885479790 N3 N 0.107040580 0.232583290 0.642362780 N4 N 0.001376680 0.695717240 0.962637530 O1 O 0.461436110 0.634269000 0.824675630 O2 O 0.060690700 -0.019822480 1.053256020 O3 O 0.173403610 0.117856300 0.620603530 O4 O 0.032214180 0.736678070 1.048546030 #END data_SH1_00626 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.6652 _cell_length_b 22.8956 _cell_length_c 13.4134 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.525038330 0.149852190 0.926655190 C2 C 0.482785410 0.130626690 1.009718790 C3 C 0.506850740 0.081124600 1.062723180 C4 C 0.476187500 0.056902430 1.140032970 C5 C 0.420380980 0.080762380 1.167984060 C6 C 0.395883170 0.130582500 1.114982180 C7 C 0.429930970 0.154498350 1.034098920 C8 C 0.575795220 0.106043370 0.937888930 C9 C 0.563805500 0.066073750 1.018743920 C10 C 0.603513930 0.023257370 1.041716290 C11 C 0.656764630 0.018305680 0.985463790 C12 C 0.669130290 0.058377600 0.903982290 C13 C 0.625874600 0.102710020 0.882772050 C14 C 0.496734870 0.149081490 0.822806560 C15 C 0.499994920 0.206347010 0.777889280 C16 C 0.477265120 0.215438210 0.684856770 C17 C 0.450365440 0.168113740 0.632501790 C18 C 0.446928430 0.110356890 0.677236920 C19 C 0.471524530 0.103066700 0.775401180 C20 C 0.544828100 0.213665360 0.936224280 C21 C 0.529442130 0.245894580 0.847340280 C22 C 0.543094420 0.303851310 0.840119150 C23 C 0.572565920 0.332255030 0.920750900 C24 C 0.588190870 0.300098050 1.010440260 C25 C 0.572837960 0.239129240 1.014338580 C26 C 0.616722600 0.328028530 1.088102780 C27 C 0.632354050 0.388661480 1.085588400 C28 C 0.587429500 0.390805960 0.917468400 C29 C 0.420787730 0.064822880 0.625887770 C30 C 0.396068510 0.071237900 0.528160370 C31 C 0.426664960 0.174831300 0.538190940 C32 C 0.341795500 0.153349170 1.142649460 C33 C 0.307276290 0.130140320 1.222922120 C34 C 0.387462020 0.057988260 1.245601870 C35 C 0.720839200 0.053202890 0.849980070 C36 C 0.764400290 0.009372800 0.869982370 C37 C 0.698484780 -0.024184810 1.005458290 H1 H 0.493294570 0.019707360 1.181038690 H2 H 0.412357850 0.191660300 0.993725330 H3 H 0.595553970 -0.007308960 1.102088330 H4 H 0.634344410 0.132980910 0.822268060 H5 H 0.479152510 0.258031640 0.649474590 H6 H 0.469357820 0.060300580 0.809945390 H7 H 0.532020480 0.329037040 0.774168110 H8 H 0.584149990 0.214448070 1.080635240 H9 H 0.427297780 0.216302140 0.499266820 H10 H 0.418005750 0.021665310 0.658507550 H11 H 0.628548140 0.304496830 1.155186680 H12 H 0.577479470 0.418078820 0.853614650 H13 H 0.625855710 0.459308580 0.991392850 H14 H 0.384371740 0.134856740 0.421613690 H15 H 0.778508760 -0.059086580 0.966480000 H16 H 0.692895600 -0.055847960 1.064761180 H17 H 0.730469420 0.082802780 0.789190620 H18 H 0.311277540 0.064352540 1.327228620 H19 H 0.402325320 0.020921660 1.289113290 H20 H 0.323166440 0.190423160 1.103695810 N1 N 0.401623270 0.129540210 0.490668130 N2 N 0.615142770 0.416402270 0.994432170 N3 N 0.335089380 0.081312130 1.270275530 N4 N 0.748197760 -0.027823300 0.951325480 O1 O 0.657385410 0.417763840 1.149160040 O2 O 0.372067510 0.034471640 0.476060950 O3 O 0.259326610 0.146500800 1.253802370 O4 O 0.811307720 0.000673010 0.827627490 #END data_SH1_00627 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.7539 _cell_length_b 13.9566 _cell_length_c 23.1016 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.052362200 0.262219060 0.164026760 C2 C 0.092319970 0.179662350 0.141571230 C3 C 0.127669120 0.210384630 0.091982330 C4 C 0.166531170 0.147706210 0.065089130 C5 C 0.171947400 0.051951950 0.086253240 C6 C 0.136516360 0.020522140 0.136143340 C7 C 0.096238150 0.089312460 0.162929710 C8 C 0.068668410 0.343354650 0.121966080 C9 C 0.113189710 0.310620590 0.079979690 C10 C 0.134162750 0.371790300 0.038258500 C11 C 0.111858870 0.467966150 0.036447410 C12 C 0.067047210 0.501416560 0.078562670 C13 C 0.046409670 0.434163330 0.121628930 C14 C -0.016452370 0.238380610 0.165026330 C15 C -0.040602470 0.248854680 0.222942840 C16 C -0.101297920 0.231017970 0.233600250 C17 C -0.140564930 0.202065480 0.187261780 C18 C -0.116582260 0.191380020 0.128858140 C19 C -0.052315980 0.211020060 0.119910540 C20 C 0.064921670 0.287459050 0.227550700 C21 C 0.009226110 0.278903740 0.261229220 C22 C 0.010096860 0.298191450 0.319193780 C23 C 0.066239730 0.326753540 0.346168010 C24 C 0.122475780 0.335520300 0.312547920 C25 C 0.119114020 0.314406100 0.251634170 C26 C 0.176605120 0.363223580 0.339100150 C27 C 0.180849010 0.384521850 0.399654980 C28 C 0.069772310 0.347126720 0.404658050 C29 C -0.155007880 0.163309700 0.084289560 C30 C -0.219071590 0.143443770 0.092356110 C31 C -0.202334800 0.183104440 0.195572470 C32 C 0.142099640 -0.072375960 0.156286220 C33 C 0.181932960 -0.141837240 0.130200410 C34 C 0.210551920 -0.014462590 0.060715030 C35 C 0.045749490 0.594706250 0.076425610 C36 C 0.065746190 0.662655070 0.033896720 C37 C 0.131495320 0.532907840 -0.004812870 H1 H 0.193586620 0.169004950 0.027768480 H2 H 0.069459180 0.067148750 0.200187000 H3 H 0.167597140 0.348970670 0.006224690 H4 H 0.012997160 0.457837930 0.153389600 H5 H -0.120567400 0.238355170 0.276711370 H6 H -0.033619350 0.203420700 0.076641140 H7 H -0.031104720 0.292302400 0.345452330 H8 H 0.160595490 0.320569580 0.225873560 H9 H -0.224056890 0.189242200 0.237623740 H10 H -0.137620870 0.155149510 0.040662630 H11 H 0.218717780 0.369966430 0.314473050 H12 H 0.030161230 0.342458350 0.432963700 H13 H 0.125378790 0.388600860 0.471764870 H14 H -0.283394630 0.142239540 0.157663190 H15 H 0.124366330 0.670037500 -0.035869860 H16 H 0.164767690 0.514137630 -0.037831130 H17 H 0.012395790 0.620323630 0.107565620 H18 H 0.243125230 -0.152243630 0.062564380 H19 H 0.238625670 0.002761590 0.023387880 H20 H 0.115939220 -0.096496050 0.193387470 N1 N -0.238204350 0.155987360 0.151181120 N2 N 0.123211360 0.373827280 0.428892630 N3 N 0.214732400 -0.104071410 0.081538910 N4 N 0.109736660 0.622956390 -0.005488460 O1 O 0.225764770 0.409445620 0.427616650 O2 O -0.257143020 0.118340070 0.056550090 O3 O 0.190562710 -0.225225540 0.144112800 O4 O 0.050267920 0.746205140 0.027825220 #END data_SH1_00628 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2634 _cell_length_b 26.6457 _cell_length_c 14.1498 _cell_angle_alpha 90.0 _cell_angle_beta 106.665 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.537327960 0.115528100 0.350673730 C2 C 0.400279320 0.108306890 0.260322840 C3 C 0.408945150 0.141909310 0.181994290 C4 C 0.297702390 0.141680910 0.094387710 C5 C 0.173234560 0.108122090 0.080823620 C6 C 0.163755250 0.074193440 0.159326620 C7 C 0.283852430 0.075898030 0.250191490 C8 C 0.625164150 0.156840240 0.315573250 C9 C 0.546654390 0.171625590 0.215823290 C10 C 0.605562290 0.208111670 0.170014290 C11 C 0.744784330 0.231446140 0.221223540 C12 C 0.824434960 0.216758900 0.321631190 C13 C 0.757618690 0.178142720 0.366591010 C14 C 0.494913740 0.129620950 0.444378800 C15 C 0.555755480 0.093335530 0.521385830 C16 C 0.531190130 0.098762080 0.611525610 C17 C 0.445283570 0.140402470 0.629042490 C18 C 0.383704790 0.177073950 0.551889700 C19 C 0.412773290 0.169652620 0.458235570 C20 C 0.628932520 0.067333010 0.382408220 C21 C 0.637815290 0.055193370 0.483438130 C22 C 0.714636980 0.013490970 0.526691990 C23 C 0.785825200 -0.017908080 0.471545630 C24 C 0.777366490 -0.005926200 0.369831070 C25 C 0.695102320 0.038426860 0.327683970 C26 C 0.846699760 -0.036591920 0.317077770 C27 C 0.929040080 -0.080879080 0.357756640 C28 C 0.864998000 -0.060563200 0.511602710 C29 C 0.300672270 0.217266800 0.569628390 C30 C 0.270560560 0.225274160 0.662331760 C31 C 0.416979660 0.147744530 0.718839180 C32 C 0.042714110 0.041846210 0.145427050 C33 C -0.077852230 0.039613000 0.055540120 C34 C 0.057520840 0.106304750 -0.006275190 C35 C 0.959202000 0.239594070 0.370558630 C36 C 1.027427100 0.278085970 0.327036210 C37 C 0.809541020 0.268563810 0.178451860 H1 H 0.301560360 0.166546410 0.034401820 H2 H 0.278684910 0.050863300 0.309553130 H3 H 0.548812170 0.219893030 0.095133070 H4 H 0.815418400 0.166706640 0.441434580 H5 H 0.575649180 0.072029780 0.670592140 H6 H 0.367728330 0.196620050 0.399819420 H7 H 0.722976500 0.003547550 0.602460700 H8 H 0.687615340 0.047955550 0.251921730 H9 H 0.458498930 0.122300570 0.780407700 H10 H 0.254348700 0.244774800 0.512710360 H11 H 0.841085230 -0.028013110 0.241328990 H12 H 0.877029450 -0.072316400 0.586790640 H13 H 0.988588270 -0.120597260 0.487933420 H14 H 0.315611600 0.192342150 0.799262000 H15 H 0.987242680 0.317028030 0.196461420 H16 H 0.757988090 0.281814960 0.103986460 H17 H 1.019387640 0.228940100 0.445303670 H18 H -0.142475190 0.073280280 -0.081041500 H19 H 0.055419890 0.130225710 -0.068593170 H20 H 0.034573390 0.016440360 0.203377650 N1 N 0.335801030 0.187259990 0.733261060 N2 N 0.930841080 -0.089420660 0.458004880 N3 N -0.058215610 0.074358130 -0.016993540 N4 N 0.940639540 0.289865140 0.228357600 O1 O 0.994364690 -0.110572430 0.318526050 O2 O 0.199242070 0.259110440 0.686302740 O3 O -0.189547550 0.012799600 0.035002180 O4 O 1.145085880 0.300757250 0.362833380 #END data_SH1_00629 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.1764 _cell_length_b 13.6007 _cell_length_c 46.6295 _cell_angle_alpha 90.0 _cell_angle_beta 17.0607 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.953085730 0.306200700 0.146524760 C2 C 0.721430140 0.318253770 0.228043960 C3 C 0.727638810 0.397380560 0.204816130 C4 C 0.538174990 0.420738210 0.267915690 C5 C 0.334673170 0.366600970 0.356677940 C6 C 0.327158380 0.286864320 0.380543240 C7 C 0.531323980 0.265165260 0.311624050 C8 C 1.092218710 0.386891400 0.074276230 C9 C 0.954688590 0.439405510 0.110656090 C10 C 1.045760540 0.514684080 0.057413950 C11 C 1.277012470 0.541002360 -0.034122740 C12 C 1.416462090 0.488479060 -0.071201690 C13 C 1.312467170 0.409762340 -0.012318800 C14 C 0.945045860 0.316582680 0.182585920 C15 C 1.031646850 0.228730120 0.160276250 C16 C 1.039717980 0.222347450 0.186155220 C17 C 0.962267810 0.302829920 0.235222170 C18 C 0.874902270 0.391487120 0.257910100 C19 C 0.869961740 0.394529100 0.229100080 C20 C 1.053603930 0.203057100 0.101208820 C21 C 1.098113180 0.159212840 0.110449370 C22 C 1.188302380 0.066933530 0.074766660 C23 C 1.238071860 0.014297180 0.028448220 C24 C 1.193734410 0.057955020 0.018881660 C25 C 1.098647290 0.155357710 0.057669580 C26 C 1.242536790 0.006337150 -0.026093930 C27 C 1.337170660 -0.090650060 -0.065125650 C28 C 1.329400190 -0.079284380 -0.008950800 C29 C 0.800335620 0.469011500 0.305446250 C30 C 0.803916100 0.467333040 0.334692140 C31 C 0.966591400 0.300368000 0.263078040 C32 C 0.129194400 0.234906800 0.466707420 C33 C -0.075631940 0.255430670 0.536181610 C34 C 0.138006480 0.387085140 0.423177760 C35 C 1.640244530 0.514554630 -0.159946090 C36 C 1.746673600 0.592667980 -0.219558090 C37 C 1.377888970 0.616545730 -0.091020030 H1 H 0.538417760 0.479840030 0.252173710 H2 H 0.528886910 0.205940030 0.328197800 H3 H 0.946067790 0.555280880 0.083113850 H4 H 1.413862540 0.369771010 -0.038800450 H5 H 1.103988600 0.157176840 0.170242900 H6 H 0.805344580 0.460049210 0.245422950 H7 H 1.223316850 0.032362280 0.080786030 H8 H 1.064475210 0.189091280 0.051185440 H9 H 1.028893510 0.237310210 0.249107640 H10 H 0.735016960 0.535330720 0.322668060 H11 H 1.210183430 0.038156830 -0.033589630 H12 H 1.367798530 -0.117387460 -0.005014490 H13 H 1.441359360 -0.195621300 -0.079325620 H14 H 0.896421220 0.374724060 0.329289460 H15 H 1.668304900 0.695159750 -0.218040960 H16 H 1.286685690 0.659563550 -0.069060980 H17 H 1.745502790 0.475936980 -0.188205710 H18 H -0.194296300 0.350462970 0.554408700 H19 H 0.128336350 0.445191740 0.411323790 H20 H 0.121788510 0.175425100 0.485167290 N1 N 0.892650970 0.377165620 0.309146890 N2 N 1.374502000 -0.127098780 -0.052149030 N3 N -0.051025410 0.334954760 0.506119510 N4 N 1.595810860 0.639713320 -0.176851620 O1 O 1.386866150 -0.142906340 -0.106042530 O2 O 0.742952620 0.530863670 0.376742750 O3 O -0.259089250 0.214805590 0.614035740 O4 O 1.941357620 0.622022080 -0.298526060 #END data_SH1_00630 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 37.4452 _cell_length_b 12.2953 _cell_length_c 8.843 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.634115610 0.474009990 0.574996800 C2 C 0.638358500 0.559174570 0.700441280 C3 C 0.622408640 0.661019060 0.654808740 C4 C 0.623191220 0.748359900 0.750218660 C5 C 0.639827230 0.738332370 0.894843170 C6 C 0.655934350 0.636082660 0.941546150 C7 C 0.654395040 0.546520560 0.836891990 C8 C 0.614042100 0.538098810 0.452870670 C9 C 0.607516790 0.648111880 0.503217270 C10 C 0.589898650 0.719502600 0.411329690 C11 C 0.578016880 0.684752060 0.265703050 C12 C 0.584489390 0.574151450 0.214268140 C13 C 0.603168180 0.502116610 0.315333930 C14 C 0.669793050 0.427302840 0.519868520 C15 C 0.670271720 0.310553220 0.538327070 C16 C 0.699697100 0.252316390 0.496135610 C17 C 0.729867640 0.307442980 0.433868440 C18 C 0.729576630 0.424930910 0.414945980 C19 C 0.697933740 0.482522430 0.461167410 C20 C 0.614268340 0.371462380 0.626849090 C21 C 0.636272520 0.276360350 0.603840190 C22 C 0.623690260 0.175873450 0.642599840 C23 C 0.588765050 0.165528100 0.705805090 C24 C 0.566466220 0.260880890 0.729287500 C25 C 0.580961380 0.364878620 0.686555340 C26 C 0.532682450 0.249958600 0.790599760 C27 C 0.517804210 0.147164820 0.833821220 C28 C 0.574689590 0.065869120 0.747093360 C29 C 0.758936460 0.477520030 0.354514260 C30 C 0.790660000 0.421598810 0.307888920 C31 C 0.760339440 0.252590630 0.389239450 C32 C 0.671981550 0.627246050 1.081852310 C33 C 0.673776270 0.715462110 1.187504650 C34 C 0.641394670 0.824054910 0.995873800 C35 C 0.572866680 0.541325480 0.073027420 C36 C 0.554239560 0.611838590 -0.029104660 C37 C 0.560065050 0.753553360 0.168093380 H1 H 0.611404390 0.825745320 0.718635290 H2 H 0.666265940 0.469636270 0.869794980 H3 H 0.584663280 0.802566750 0.446480020 H4 H 0.608235340 0.419333970 0.278890480 H5 H 0.700728880 0.164568210 0.508833830 H6 H 0.697235900 0.570174290 0.447911940 H7 H 0.639686960 0.103176620 0.626461720 H8 H 0.564711550 0.436887300 0.703231440 H9 H 0.762869970 0.165085610 0.399242900 H10 H 0.758992700 0.564935910 0.339942920 H11 H 0.515869360 0.320406560 0.808547970 H12 H 0.589430400 -0.009355520 0.733598470 H13 H 0.531656590 -0.014784820 0.836261610 H14 H 0.810540290 0.265712790 0.298622210 H15 H 0.536064210 0.769622250 -0.039035190 H16 H 0.554108590 0.837239990 0.197116230 H17 H 0.577547570 0.459189240 0.033656750 H18 H 0.658242630 0.875537460 1.204480490 H19 H 0.630090030 0.903105260 0.970463080 H20 H 0.684047340 0.551511450 1.117718240 N1 N 0.788329750 0.306541480 0.330999070 N2 N 0.541751040 0.058536720 0.806326150 N3 N 0.657218060 0.812320500 1.131190780 N4 N 0.549189570 0.718671970 0.031736320 O1 O 0.488531640 0.127766260 0.888596500 O2 O 0.818007910 0.459148760 0.253529880 O3 O 0.687144580 0.717140440 1.313530090 O4 O 0.542802360 0.592015680 -0.155533190 #END data_SH1_00631 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.9589 _cell_length_b 13.275 _cell_length_c 20.2402 _cell_angle_alpha 67.2067 _cell_angle_beta 146.0948 _cell_angle_gamma 113.3433 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868113400 0.752500080 0.738606720 C2 C 0.991415070 0.857092260 0.802295440 C3 C 1.008972250 0.941595650 0.739767670 C4 C 1.113369580 1.041962900 0.781529660 C5 C 1.204708950 1.062694040 0.887044150 C6 C 1.187664640 0.978041050 0.950445840 C7 C 1.076067680 0.873712910 0.902776670 C8 C 0.817149480 0.786303180 0.633045370 C9 C 0.902253720 0.898252030 0.636125820 C10 C 0.874788120 0.945065840 0.549830510 C11 C 0.761765940 0.882805530 0.456889680 C12 C 0.675664870 0.770088340 0.453213040 C13 C 0.708940960 0.724577650 0.546218540 C14 C 0.966894100 0.649765800 0.818486840 C15 C 0.863283200 0.564568630 0.825405080 C16 C 0.926941770 0.465613070 0.892286460 C17 C 1.095983290 0.447035520 0.955071110 C18 C 1.201000670 0.532398650 0.948518980 C19 C 1.127999300 0.635184240 0.876858080 C20 C 0.697000320 0.716853370 0.700614910 C21 C 0.698021300 0.605649950 0.753231560 C22 C 0.557489200 0.557452170 0.730941640 C23 C 0.410118760 0.617539550 0.655556550 C24 C 0.408159120 0.729492550 0.602285330 C25 C 0.559418740 0.776516060 0.628546460 C26 C 0.264782510 0.786963130 0.529418650 C27 C 0.113099850 0.741554430 0.502269930 C28 C 0.264441080 0.572840300 0.629994150 C29 C 1.364542910 0.513553660 1.009664740 C30 C 1.439375250 0.411822660 1.081422500 C31 C 1.166828480 0.348486460 1.024042160 C32 C 1.276715470 0.998969630 1.052558880 C33 C 1.388351900 1.102260020 1.101340690 C34 C 1.312100610 1.162726750 0.933285480 C35 C 0.566443850 0.710517920 0.362800940 C36 C 0.531750020 0.754401880 0.269493960 C37 C 0.729286050 0.926043130 0.367306330 H1 H 1.128763710 1.106812080 0.736210410 H2 H 1.061770630 0.809604210 0.948873180 H3 H 0.937140530 1.028998860 0.550124220 H4 H 0.645867730 0.640634530 0.544928370 H5 H 0.851725970 0.400282460 0.898949990 H6 H 1.204450750 0.699804540 0.870931120 H7 H 0.555015290 0.474040200 0.769372540 H8 H 0.560266070 0.859913440 0.589591410 H9 H 1.097752210 0.280426940 1.033944540 H10 H 1.443755740 0.576535550 1.005377730 H11 H 0.261998050 0.870331240 0.489326970 H12 H 0.254722560 0.490037840 0.665828420 H13 H 0.021506670 0.597882910 0.540552910 H14 H 1.377065060 0.260836580 1.132464820 H15 H 0.599317670 0.897914490 0.215713660 H16 H 0.787883780 1.009273310 0.363085960 H17 H 0.501723990 0.626566250 0.359239540 H18 H 1.474855570 1.253468390 1.065951770 H19 H 1.332372910 1.230392910 0.891847020 H20 H 1.264930910 0.936534590 1.100418520 N1 N 1.326190100 0.333275140 1.082144930 N2 N 0.127649220 0.631268000 0.558784620 N3 N 1.396468860 1.179949640 1.032714740 N4 N 0.622339520 0.865589690 0.280963880 O1 O -0.020107560 0.784182520 0.439636530 O2 O 1.581385030 0.386029100 1.138970330 O3 O 1.472845560 1.129933730 1.190203410 O4 O 0.438490830 0.709895020 0.185740770 #END data_SH1_00632 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.3468 _cell_length_b 13.3034 _cell_length_c 36.2959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.514832430 0.554401340 0.875665780 C2 C 0.465037720 0.641481510 0.867768430 C3 C 0.484487710 0.692167750 0.834123380 C4 C 0.446843400 0.772396770 0.821915240 C5 C 0.388349410 0.805699710 0.842568170 C6 C 0.368462440 0.755052150 0.876455540 C7 C 0.409815330 0.670914100 0.888127200 C8 C 0.564789330 0.560779850 0.842939930 C9 C 0.545566110 0.642747520 0.818918700 C10 C 0.583386080 0.661911890 0.787924010 C11 C 0.641836240 0.600576270 0.779462560 C12 C 0.661493140 0.517947560 0.803511070 C13 C 0.619962540 0.500897710 0.835822060 C14 C 0.550967780 0.563064620 0.913141390 C15 C 0.536777020 0.475281260 0.935325910 C16 C 0.564081030 0.467505420 0.969915860 C17 C 0.606599250 0.546457220 0.983939270 C18 C 0.621109440 0.635029630 0.961767810 C19 C 0.591103520 0.639583050 0.925511630 C20 C 0.478515750 0.452282640 0.878814560 C21 C 0.492410010 0.407447110 0.914306960 C22 C 0.464893380 0.315857250 0.922927770 C23 C 0.422447560 0.264932430 0.896709940 C24 C 0.408239620 0.309593730 0.860933100 C25 C 0.438463820 0.406198640 0.853197840 C26 C 0.367055810 0.259643140 0.835743650 C27 C 0.336526370 0.163478560 0.842945820 C28 C 0.393260510 0.172131080 0.903973780 C29 C 0.662357180 0.711058960 0.975611200 C30 C 0.692662850 0.707871080 1.011620950 C31 C 0.635579380 0.542530220 1.018739590 C32 C 0.311725810 0.787920180 0.896250670 C33 C 0.269957180 0.871499330 0.885074390 C34 C 0.348421400 0.886468490 0.831504810 C35 C 0.718190360 0.458998500 0.795060000 C36 C 0.760136680 0.474815180 0.763036520 C37 C 0.681940730 0.616572230 0.748472280 H1 H 0.460374770 0.811755000 0.796733040 H2 H 0.395754850 0.632222270 0.913331950 H3 H 0.570027630 0.723017230 0.769432160 H4 H 0.633846450 0.439615480 0.854077650 H5 H 0.554203290 0.402358240 0.987131470 H6 H 0.601355810 0.705071130 0.908583630 H7 H 0.474544250 0.280568480 0.949394740 H8 H 0.428437400 0.440651630 0.826654640 H9 H 0.627504720 0.479414540 1.037117290 H10 H 0.673479990 0.777295660 0.959334190 H11 H 0.356158740 0.292222390 0.809038590 H12 H 0.401106370 0.133380930 0.929900930 H13 H 0.332350750 0.057989360 0.884350660 H14 H 0.696394360 0.614398760 1.056749240 H15 H 0.765735920 0.569949930 0.718432800 H16 H 0.671064580 0.676396620 0.729055530 H17 H 0.733262090 0.397315080 0.812774410 H18 H 0.264714910 0.975404260 0.843167980 H19 H 0.359476930 0.928544680 0.806627960 H20 H 0.296481000 0.750752430 0.921506860 N1 N 0.675383800 0.617901100 1.031225070 N2 N 0.353524990 0.125941060 0.878795360 N3 N 0.293669350 0.916173740 0.851477780 N4 N 0.736645170 0.557682090 0.741190000 O1 O 0.299582950 0.112678750 0.822975160 O2 O 0.729620560 0.770039160 1.026652150 O3 O 0.219091040 0.906980640 0.900208810 O4 O 0.810985540 0.427981760 0.752846320 #END data_SH1_00633 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.2087 _cell_length_b 18.4007 _cell_length_c 25.5171 _cell_angle_alpha 90.0 _cell_angle_beta 135.6936 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134813770 1.041506010 0.195557500 C2 C 0.104704030 1.105385490 0.142809060 C3 C 0.015274130 1.096246870 0.072726900 C4 C -0.024676580 1.147226320 0.017440400 C5 C 0.022404340 1.209384090 0.029355430 C6 C 0.112430080 1.218948200 0.099748450 C7 C 0.151528600 1.163693130 0.156197480 C8 C 0.053032400 0.994919290 0.148112580 C9 C -0.016367940 1.028607310 0.075976100 C10 C -0.095413950 0.996015460 0.024706210 C11 C -0.108919140 0.928664960 0.042849660 C12 C -0.039371300 0.894438670 0.115342000 C13 C 0.042674810 0.930973070 0.167372790 C14 C 0.212119340 1.000686350 0.220523950 C15 C 0.283267040 1.000924440 0.301377470 C16 C 0.358930380 0.967399330 0.335639550 C17 C 0.367172690 0.932238030 0.291140540 C18 C 0.295836330 0.931773270 0.209735530 C19 C 0.217512250 0.967867470 0.176382890 C20 C 0.169403880 1.065052950 0.270787470 C21 C 0.257112130 1.040340640 0.332155620 C22 C 0.300462310 1.055518980 0.404448080 C23 C 0.258634990 1.095843140 0.418883340 C24 C 0.170369360 1.120891530 0.357402420 C25 C 0.127530010 1.103473380 0.282276660 C26 C 0.130463790 1.159914110 0.372001440 C27 C 0.172050400 1.177772180 0.446372700 C28 C 0.299433790 1.112754060 0.490914000 C29 C 0.304493520 0.897558130 0.167163990 C30 C 0.381921640 0.861366380 0.199342380 C31 C 0.442229230 0.897467190 0.322836560 C32 C 0.157438660 1.279343150 0.110707960 C33 C 0.119633320 1.334891030 0.055199060 C34 C -0.014780190 1.262647210 -0.024642890 C35 C -0.053138830 0.829210940 0.132349380 C36 C -0.134324160 0.792048510 0.081303020 C37 C -0.187570160 0.893296680 -0.006884780 H1 H -0.091784430 1.141633130 -0.035700220 H2 H 0.218612780 1.169917480 0.209048940 H3 H -0.148597060 1.020199750 -0.029862030 H4 H 0.095294030 0.906252940 0.221705360 H5 H 0.413330360 0.966807560 0.396269130 H6 H 0.163631650 0.968081990 0.115751390 H7 H 0.366373770 1.037577880 0.451529670 H8 H 0.061683330 1.121700770 0.235723820 H9 H 0.498543730 0.895138980 0.382985140 H10 H 0.251790510 0.896892300 0.106537990 H11 H 0.064786460 1.178811790 0.326649000 H12 H 0.365144240 1.096284160 0.540010170 H13 H 0.288902620 1.162928690 0.555789480 H14 H 0.503400540 0.839491310 0.303296900 H15 H -0.256273250 0.804453420 -0.025098190 H16 H -0.242889260 0.914866760 -0.062091290 H17 H -0.001809940 0.803280270 0.186142950 H18 H 0.003297680 1.359302020 -0.051779210 H19 H -0.081461670 1.259929390 -0.078681500 H20 H 0.224464880 1.286984450 0.162892620 N1 N 0.448179730 0.864823700 0.279605820 N2 N 0.258524430 1.150779210 0.502848190 N3 N 0.031052950 1.320554130 -0.011914130 N4 N -0.198451510 0.829985900 0.011678900 O1 O 0.143472520 1.211654840 0.465911340 O2 O 0.396894200 0.829592560 0.167619330 O3 O 0.152789680 1.390160320 0.058580880 O4 O -0.153867690 0.734674980 0.090100810 #END data_SH1_00634 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.6003 _cell_length_b 14.1724 _cell_length_c 24.1706 _cell_angle_alpha 90.0 _cell_angle_beta 37.9753 _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 0.090527890 0.885167160 0.744509270 C2 C 0.088401190 0.806303880 0.790655530 C3 C 0.034101160 0.800099430 0.884519730 C4 C 0.023130030 0.734193150 0.938415550 C5 C 0.065554970 0.671706740 0.901466070 C6 C 0.120304370 0.677533780 0.807053410 C7 C 0.129746480 0.748182020 0.753136600 C8 C 0.031648040 0.923329230 0.822043360 C9 C -0.000651750 0.871753600 0.903738400 C10 C -0.054561950 0.894378160 0.981377970 C11 C -0.078679950 0.969084280 0.981220580 C12 C -0.046424030 1.021304780 0.899251090 C13 C 0.010186080 0.994720970 0.819258420 C14 C 0.133965460 0.960499820 0.700962150 C15 C 0.172267300 0.968029280 0.606078220 C16 C 0.214499180 1.031257960 0.554150100 C17 C 0.220495530 1.089653300 0.594166600 C18 C 0.182100850 1.082471180 0.689622250 C19 C 0.138324260 1.014749950 0.741372940 C20 C 0.108103230 0.850511630 0.664368710 C21 C 0.156432230 0.900677270 0.583669910 C22 C 0.179101020 0.880686110 0.504051810 C23 C 0.154786670 0.810106210 0.501154590 C24 C 0.106142160 0.759328300 0.582104040 C25 C 0.083845150 0.783033400 0.664275350 C26 C 0.082922900 0.691094410 0.578555160 C27 C 0.104527380 0.666533430 0.497419820 C28 C 0.176008810 0.787005710 0.422438600 C29 C 0.188277270 1.139363600 0.727707660 C30 C 0.231577350 1.207147390 0.677298510 C31 C 0.262451890 1.154844070 0.544827390 C32 C 0.161097790 0.616683790 0.771947920 C33 C 0.152480130 0.545941890 0.824545150 C34 C 0.056747420 0.603700010 0.952900240 C35 C -0.070183450 1.093526560 0.899831340 C36 C -0.126443410 1.120991560 0.978766630 C37 C -0.133029890 0.994966210 1.057834170 H1 H -0.017311310 0.728087730 1.009126130 H2 H 0.170325580 0.753558000 0.682584020 H3 H -0.079707890 0.856725120 1.043627350 H4 H 0.034874540 1.032883710 0.757498680 H5 H 0.243820310 1.038281700 0.482728860 H6 H 0.109301270 1.008403690 0.812661060 H7 H 0.215391630 0.917355230 0.442494690 H8 H 0.047574250 0.745899240 0.725316790 H9 H 0.292879260 1.164916650 0.473369800 H10 H 0.159924360 1.134582320 0.798689460 H11 H 0.046716000 0.652887670 0.638414570 H12 H 0.212127440 0.821249960 0.359024530 H13 H 0.168117030 0.703817340 0.363714170 H14 H 0.297960210 1.256424050 0.547580800 H15 H -0.194487380 1.084020190 1.112170760 H16 H -0.160049750 0.959914130 1.121811460 H17 H -0.046539080 1.132836030 0.839189500 H18 H 0.090602710 0.496250750 0.954539350 H19 H 0.017248100 0.594376950 1.023777680 H20 H 0.201985260 0.620424720 0.701766820 N1 N 0.267101550 1.208866780 0.584233670 N2 N 0.152293580 0.720291180 0.421671440 N3 N 0.097420400 0.545855930 0.916367940 N4 N -0.154645640 1.065528200 1.055736820 O1 O 0.087636810 0.607964320 0.486275980 O2 O 0.241051170 1.260760110 0.703481490 O3 O 0.185131740 0.488756630 0.801024220 O4 O -0.151671490 1.183131540 0.987249000 #END data_SH1_00635 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.6033 _cell_length_b 15.9463 _cell_length_c 14.4225 _cell_angle_alpha 63.1006 _cell_angle_beta 52.9582 _cell_angle_gamma 95.1669 _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 0.299432060 0.159711470 0.371411690 C2 C 0.226318200 0.036988880 0.506320790 C3 C 0.122454630 0.014295570 0.621564940 C4 C 0.044685780 -0.090485080 0.752094200 C5 C 0.066691110 -0.177113900 0.773764450 C6 C 0.171039980 -0.154893630 0.658269580 C7 C 0.250207790 -0.043123990 0.522810710 C8 C 0.226229960 0.204665200 0.421929370 C9 C 0.122398550 0.116968110 0.569885470 C10 C 0.044560930 0.139045340 0.636557760 C11 C 0.066460170 0.249008970 0.559260530 C12 C 0.170777880 0.337693960 0.410321600 C13 C 0.250025740 0.310122180 0.345018760 C14 C 0.395510110 0.211073410 0.334798460 C15 C 0.490468620 0.261375850 0.181468820 C16 C 0.585611390 0.312149870 0.125326040 C17 C 0.590532080 0.315158400 0.218906050 C18 C 0.495286090 0.264712620 0.373336680 C19 C 0.397032590 0.212251940 0.427087130 C20 C 0.349667100 0.186093260 0.222601610 C21 C 0.462397570 0.246076270 0.112768210 C22 C 0.522859260 0.277944560 -0.028260760 C23 C 0.474035710 0.251638870 -0.066218620 C24 C 0.360620970 0.191291900 0.043738910 C25 C 0.300460370 0.159621120 0.190718770 C26 C 0.314129550 0.166223760 0.005820140 C27 C 0.372690890 0.197034620 -0.139840210 C28 C 0.531382570 0.281817540 -0.207193730 C29 C 0.500927430 0.268099120 0.463010320 C30 C 0.597964500 0.319908400 0.411516430 C31 C 0.684660400 0.365428750 0.167942360 C32 C 0.191519540 -0.239388670 0.680400010 C33 C 0.113760850 -0.351109330 0.814430800 C34 C -0.009008200 -0.284639490 0.903620740 C35 C 0.191149880 0.443901360 0.336435200 C36 C 0.113308910 0.472920500 0.399605430 C37 C -0.009314190 0.276027390 0.621381780 H1 H -0.033973620 -0.109687920 0.840389530 H2 H 0.328480750 -0.025011350 0.435443060 H3 H -0.034077520 0.074646520 0.747595100 H4 H 0.328280980 0.375198060 0.234026260 H5 H 0.658080910 0.350543020 0.010554050 H6 H 0.325186270 0.174184630 0.541967090 H7 H 0.607683450 0.323071530 -0.112792310 H8 H 0.215778560 0.114578630 0.274165250 H9 H 0.759388250 0.405046130 0.054532870 H10 H 0.430507900 0.230812680 0.578101590 H11 H 0.229782990 0.121338870 0.086822880 H12 H 0.616188980 0.326911060 -0.295925730 H13 H 0.525996360 0.278379420 -0.343332420 H14 H 0.756252840 0.404021340 0.220193950 H15 H -0.042491770 0.399227880 0.592468090 H16 H -0.089071290 0.215197630 0.731750340 H17 H 0.268522010 0.510506100 0.225551300 H18 H -0.042032770 -0.443025670 1.016465800 H19 H -0.088785340 -0.308600520 0.995429350 H20 H 0.268913870 -0.223738000 0.595153750 N1 N 0.686961200 0.367025510 0.258454460 N2 N 0.483378750 0.255957840 -0.239798180 N3 N 0.013895590 -0.364501290 0.920989110 N4 N 0.013486050 0.380180010 0.546102550 O1 O 0.340420730 0.179553790 -0.185770480 O2 O 0.612440410 0.327923540 0.479999530 O3 O 0.122707600 -0.431878350 0.846201810 O4 O 0.122159510 0.563142290 0.345298490 #END data_SH1_00636 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9462 _cell_length_b 14.7744 _cell_length_c 27.2349 _cell_angle_alpha 90.0 _cell_angle_beta 117.9445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.712336160 0.767543550 0.548490240 C2 C 0.648640680 0.742632150 0.590134870 C3 C 0.744243810 0.667317210 0.624228300 C4 C 0.708090840 0.634032780 0.664265010 C5 C 0.575612490 0.674050940 0.672150900 C6 C 0.478856180 0.749873370 0.637995050 C7 C 0.521933020 0.782420310 0.596397240 C8 C 0.854505000 0.698413120 0.562443850 C9 C 0.870308870 0.640244150 0.607274790 C10 C 0.989919610 0.573512510 0.626365310 C11 C 1.098836180 0.561703450 0.601792720 C12 C 1.083665600 0.619992160 0.556656150 C13 C 0.955625290 0.689266020 0.538058880 C14 C 0.573984190 0.763140440 0.487776460 C15 C 0.556653700 0.849839680 0.461088130 C16 C 0.439912380 0.860942390 0.406624370 C17 C 0.335526450 0.786521480 0.376364670 C18 C 0.352264890 0.699060620 0.402950690 C19 C 0.477125760 0.690887620 0.460400750 C20 C 0.772199510 0.866002230 0.553614150 C21 C 0.678023480 0.912826630 0.501403350 C22 C 0.711237520 1.001756830 0.496751430 C23 C 0.839213180 1.047947760 0.543686590 C24 C 0.934515530 1.001259390 0.596367940 C25 C 0.894694010 0.907592470 0.599100480 C26 C 1.058178050 1.046630670 0.641569440 C27 C 1.099573150 1.139824010 0.639647930 C28 C 0.878053350 1.137914560 0.541331460 C29 C 0.250548200 0.627424950 0.373266380 C30 C 0.125605480 0.634265380 0.316077560 C31 C 0.215374800 0.793932710 0.321172770 C32 C 0.350799260 0.788127600 0.645971080 C33 C 0.306102560 0.756666740 0.687147720 C34 C 0.533618570 0.643099300 0.712033230 C35 C 1.189796370 0.607983110 0.533152920 C36 C 1.317937710 0.539427120 0.551099150 C37 C 1.222057300 0.495285070 0.619463520 H1 H 0.778018830 0.577524300 0.690418110 H2 H 0.451134600 0.838919480 0.570539460 H3 H 1.004369750 0.528926910 0.659985420 H4 H 0.942458440 0.733371160 0.504437970 H5 H 0.424394620 0.925367260 0.385619750 H6 H 0.491387830 0.626171350 0.480915980 H7 H 0.642298500 1.038456740 0.458002090 H8 H 0.964487580 0.871679140 0.638049210 H9 H 0.194344790 0.856520790 0.298106230 H10 H 0.261996870 0.562046510 0.392660580 H11 H 1.129840760 1.012510260 0.680968880 H12 H 0.813423300 1.177890230 0.503792260 H13 H 1.026663520 1.245582180 0.584044240 H14 H 0.031214690 0.728828160 0.253308590 H15 H 1.412676680 0.436881120 0.608791690 H16 H 1.242205160 0.448875410 0.652817240 H17 H 1.179559140 0.650997430 0.499538360 H18 H 0.378472560 0.658926350 0.747851170 H19 H 0.599037340 0.586969790 0.739299720 H20 H 0.278021150 0.844585160 0.620776130 N1 N 0.118909840 0.722789350 0.293723700 N2 N 0.999062860 1.179673600 0.586141630 N3 N 0.408370600 0.682034600 0.718536500 N4 N 1.322781550 0.485718390 0.595590880 O1 O 1.205395810 1.186561540 0.676601490 O2 O 0.029318620 0.576094420 0.285887390 O3 O 0.196334920 0.784920620 0.697879530 O4 O 1.418136170 0.522602060 0.533601330 #END data_SH1_00637 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.2433 _cell_length_b 14.5135 _cell_length_c 28.699 _cell_angle_alpha 90.0 _cell_angle_beta 128.0995 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216622010 0.571977510 0.104479290 C2 C 0.211426910 0.476529270 0.122921690 C3 C 0.198776290 0.485395230 0.161967130 C4 C 0.192358670 0.408404580 0.183769940 C5 C 0.198224800 0.319421440 0.167761260 C6 C 0.210952810 0.309962630 0.128481980 C7 C 0.217303940 0.393200980 0.106713610 C8 C 0.205588880 0.636285660 0.137162990 C9 C 0.195198280 0.583219110 0.170684480 C10 C 0.184358290 0.627095570 0.203255870 C11 C 0.183367680 0.725421170 0.203930760 C12 C 0.193787310 0.779286020 0.170301710 C13 C 0.205005620 0.729760970 0.136714740 C14 C 0.266445660 0.588496930 0.120604000 C15 C 0.261792370 0.610177880 0.068148730 C16 C 0.301979740 0.627436400 0.072502710 C17 C 0.348449950 0.623921900 0.129059400 C18 C 0.353411570 0.602152190 0.182047700 C19 C 0.309963050 0.584513380 0.175079190 C20 C 0.183021610 0.586575650 0.037220480 C21 C 0.210709040 0.608998130 0.017089700 C22 C 0.187779750 0.624796320 -0.041644630 C23 C 0.136440220 0.619002960 -0.082855770 C24 C 0.108335540 0.596471260 -0.062918710 C25 C 0.134214200 0.580459410 -0.000587720 C26 C 0.058629750 0.591024580 -0.103201610 C27 C 0.032246930 0.606721820 -0.165389360 C28 C 0.111370380 0.634298800 -0.142781990 C29 C 0.398585920 0.598934070 0.236607660 C30 C 0.442226970 0.616274180 0.244415750 C31 C 0.390320120 0.640805320 0.136048620 C32 C 0.216552070 0.223459470 0.113261870 C33 C 0.210383870 0.139853950 0.134481500 C34 C 0.192176090 0.239207920 0.188522510 C35 C 0.192725910 0.874482040 0.171256040 C36 C 0.181640630 0.924972810 0.204412300 C37 C 0.172623270 0.773399060 0.236107350 H1 H 0.182848500 0.413198160 0.213170180 H2 H 0.226798380 0.387482670 0.077368880 H3 H 0.176417700 0.588829130 0.228813940 H4 H 0.212874440 0.768784680 0.111366900 H5 H 0.299460240 0.643875430 0.033779010 H6 H 0.312962970 0.568157700 0.214105890 H7 H 0.207744900 0.641754510 -0.057893880 H8 H 0.113851060 0.563584330 0.015088290 H9 H 0.389996190 0.657538640 0.099004970 H10 H 0.402676090 0.582803240 0.276320360 H11 H 0.037372430 0.574301400 -0.088826200 H12 H 0.129389160 0.651439370 -0.161493330 H13 H 0.044993870 0.639674870 -0.224372340 H14 H 0.464040350 0.649486450 0.194501290 H15 H 0.164047930 0.900499090 0.259630580 H16 H 0.164419140 0.738860340 0.262415660 H17 H 0.200425590 0.915221560 0.146383860 H18 H 0.193424350 0.098018110 0.188151710 H19 H 0.182686110 0.239796880 0.217959780 H20 H 0.226019670 0.215653590 0.084056740 N1 N 0.433561800 0.637030620 0.189793410 N2 N 0.063059860 0.628373950 -0.180553170 N3 N 0.197925870 0.156407140 0.172735970 N4 N 0.171946970 0.865925030 0.235929160 O1 O -0.011277650 0.603834160 -0.204800740 O2 O 0.483777390 0.615367370 0.290043120 O3 O 0.214357230 0.060285560 0.124120810 O4 O 0.179648490 1.008321770 0.208562560 #END data_SH1_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 47.0439 _cell_length_b 15.1477 _cell_length_c 13.5197 _cell_angle_alpha 90.0 _cell_angle_beta 134.1659 _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 0.132647130 0.808526430 0.959021550 C2 C 0.175486010 0.806852110 1.100724090 C3 C 0.200921480 0.763185110 1.091703760 C4 C 0.240472070 0.754384980 1.206709970 C5 C 0.256440870 0.788517150 1.335444630 C6 C 0.231021760 0.832549460 1.345308700 C7 C 0.189567370 0.840127040 1.221150740 C8 C 0.136337850 0.761153410 0.868134540 C9 C 0.176950360 0.735207420 0.949279860 C10 C 0.186883070 0.691842620 0.888311940 C11 C 0.156952690 0.672416600 0.744335720 C12 C 0.116015190 0.698326130 0.662010220 C13 C 0.107092620 0.743854240 0.731152640 C14 C 0.103216190 0.764090670 0.958334990 C15 C 0.072596130 0.825655530 0.912759640 C16 C 0.043193800 0.799565890 0.904469680 C17 C 0.042934380 0.711334640 0.941016290 C18 C 0.073654020 0.649005340 0.986966020 C19 C 0.103964620 0.679762300 0.993918460 C20 C 0.115554670 0.902025800 0.908921700 C21 C 0.080152150 0.910119080 0.882506910 C22 C 0.060085780 0.988392030 0.836841370 C23 C 0.074297880 1.061893430 0.815490920 C24 C 0.109907680 1.054237950 0.841855420 C25 C 0.129958270 0.970354690 0.889828430 C26 C 0.123420430 1.125834600 0.820859190 C27 C 0.103870770 1.209823730 0.773179000 C28 C 0.055175360 1.142641830 0.769437210 C29 C 0.073124760 0.563705960 1.022107220 C30 C 0.043212080 0.531903000 1.015860400 C31 C 0.013901010 0.681384400 0.934546810 C32 C 0.246788090 0.865359190 1.470493060 C33 C 0.287957960 0.858440050 1.595134390 C34 C 0.296231590 0.781446400 1.455069600 C35 C 0.087258120 0.679197210 0.522645010 C36 C 0.095569920 0.633947690 0.452044810 C37 C 0.165331300 0.628695960 0.677319420 H1 H 0.260206210 0.721862530 1.202675620 H2 H 0.170162680 0.872767920 1.226543410 H3 H 0.217169770 0.671643720 0.946966310 H4 H 0.076722110 0.763682250 0.671410990 H5 H 0.019855970 0.844532780 0.870554180 H6 H 0.127118040 0.634202400 1.027972200 H7 H 0.033422400 0.996181140 0.816242050 H8 H 0.156561750 0.963418910 0.910016850 H9 H -0.010101390 0.723299040 0.901457450 H10 H 0.095847560 0.516795330 1.056422090 H11 H 0.149893750 1.120838280 0.840172470 H12 H 0.028464080 1.154232970 0.747234350 H13 H 0.055021290 1.269579640 0.716529640 H14 H -0.006990870 0.576650640 0.964509030 H15 H 0.142986260 0.579229830 0.493512700 H16 H 0.195001370 0.606978210 0.730591970 H17 H 0.056701660 0.698188500 0.460437160 H18 H 0.339629520 0.808689650 1.661879230 H19 H 0.317293800 0.749684180 1.457198300 H20 H 0.228128820 0.898246250 1.478958830 N1 N 0.014389850 0.598022930 0.969547990 N2 N 0.069213750 1.210672820 0.750269700 N3 N 0.310445690 0.814162220 1.574771350 N4 N 0.136583440 0.611292890 0.541750350 O1 O 0.112994440 1.277180770 0.751093610 O2 O 0.039748920 0.458584820 1.044135870 O3 O 0.305089580 0.884708560 1.710651090 O4 O 0.072780390 0.613633210 0.330362410 #END data_SH1_00639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 62.5011 _cell_length_b 12.3139 _cell_length_c 13.3034 _cell_angle_alpha 90.0 _cell_angle_beta 49.1897 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148704210 0.818148310 0.964739460 C2 C 0.165305770 0.773333400 0.823845330 C3 C 0.149751560 0.686346910 0.824134780 C4 C 0.160763690 0.634710240 0.708314210 C5 C 0.187660220 0.667186930 0.587394780 C6 C 0.203436090 0.754672800 0.586338120 C7 C 0.190907410 0.806462820 0.710987650 C8 C 0.122011910 0.747464290 1.045503720 C9 C 0.123240450 0.670511030 0.959861830 C10 C 0.101496260 0.599312020 1.011739370 C11 C 0.077629370 0.601480420 1.150701800 C12 C 0.076246230 0.678704450 1.237507780 C13 C 0.099700450 0.751966830 1.177957560 C14 C 0.165067470 0.811783390 1.013846090 C15 C 0.167854840 0.918626200 1.049066570 C16 C 0.181788500 0.931534750 1.095421710 C17 C 0.193533140 0.839019230 1.108788980 C18 C 0.190808780 0.731233840 1.073543110 C19 C 0.175938460 0.721992850 1.025178150 C20 C 0.142436230 0.940025110 0.975729000 C21 C 0.153997870 0.997153840 1.025721610 C22 C 0.150811300 1.107091530 1.043228990 C23 C 0.136029460 1.164942360 1.011869720 C24 C 0.124335200 1.107989410 0.961515070 C25 C 0.128263590 0.992165630 0.944868460 C26 C 0.110059140 1.164797890 0.931435580 C27 C 0.105941070 1.280046810 0.947334820 C28 C 0.132186930 1.276193560 1.027628710 C29 C 0.202259770 0.642173560 1.086875600 C30 C 0.217129440 0.649768730 1.134811370 C31 C 0.207837650 0.847353880 1.155197560 C32 C 0.229468570 0.785482290 0.468685100 C33 C 0.242275680 0.734907410 0.343689980 C34 C 0.199808870 0.617763210 0.467343900 C35 C 0.053033020 0.680128050 1.371949720 C36 C 0.029495580 0.607865890 1.433003110 C37 C 0.055035320 0.531318030 1.208509010 H1 H 0.149504510 0.569141530 0.705868260 H2 H 0.202367390 0.871870150 0.712104420 H3 H 0.101905130 0.540721340 0.949546910 H4 H 0.099038160 0.810116730 1.241156990 H5 H 0.184173220 1.010909400 1.122549160 H6 H 0.173701060 0.642248810 0.998396580 H7 H 0.159295200 1.151900720 1.080631660 H8 H 0.119683660 0.948334620 0.907438510 H9 H 0.210859390 0.924426660 1.183743230 H10 H 0.200348630 0.561596130 1.060929930 H11 H 0.101274180 1.123189360 0.893896550 H12 H 0.140188550 1.325071850 1.064533950 H13 H 0.115482340 1.410021260 1.009149040 H14 H 0.229117080 0.765794710 1.200838820 H15 H 0.016398670 0.483468340 1.381027850 H16 H 0.054293760 0.471192950 1.151361510 H17 H 0.051793670 0.737277110 1.437427080 H18 H 0.233883340 0.613321300 0.267624500 H19 H 0.189547170 0.551953880 0.458934390 H20 H 0.241383170 0.850500230 0.466804170 N1 N 0.218670510 0.758935970 1.166770200 N2 N 0.118195010 1.328527500 0.997312370 N3 N 0.225144760 0.649976340 0.355107630 N4 N 0.032852880 0.535174040 1.339526800 O1 O 0.093791870 1.338419700 0.924222550 O2 O 0.228053260 0.577352370 1.150600410 O3 O 0.264968010 0.755106090 0.234323800 O4 O 0.008034160 0.601702370 1.549676010 #END data_SH1_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 48.985 _cell_length_b 9.699 _cell_length_c 24.1931 _cell_angle_alpha 90.0 _cell_angle_beta 33.4262 _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 0.119889990 0.851671110 0.220117210 C2 C 0.162692120 0.939687510 0.170030590 C3 C 0.206339520 0.921385700 0.062468060 C4 C 0.248954950 0.990653600 0.003007160 C5 C 0.250056860 1.080940620 0.047747990 C6 C 0.206269940 1.099879570 0.155952850 C7 C 0.162307760 1.024551590 0.215259560 C8 C 0.143757680 0.781160470 0.129673530 C9 C 0.194744520 0.824321550 0.037755290 C10 C 0.223032480 0.773664980 -0.052238520 C11 C 0.201928840 0.678112340 -0.054812880 C12 C 0.150638160 0.634202580 0.037397130 C13 C 0.122416910 0.690581220 0.130242830 C14 C 0.099367210 0.749554280 0.297445560 C15 C 0.047087430 0.773383740 0.394459470 C16 C 0.021332600 0.693453690 0.474532950 C17 C 0.046353940 0.586561270 0.461717360 C18 C 0.098966080 0.561972000 0.364295730 C19 C 0.124407920 0.649032840 0.282350490 C20 C 0.073743650 0.936317540 0.283324180 C21 C 0.031397520 0.887748690 0.385813520 C22 C -0.013744160 0.949127630 0.455207730 C23 C -0.018764360 1.061233890 0.425846900 C24 C 0.023690670 1.110672050 0.322830060 C25 C 0.070425120 1.042494470 0.252608030 C26 C 0.018425430 1.219330460 0.295187400 C27 C -0.027773630 1.288463040 0.364000020 C28 C -0.063550690 1.127159820 0.492939860 C29 C 0.122841680 0.458171070 0.352696110 C30 C 0.098149200 0.370505660 0.433349890 C31 C 0.022125290 0.502576200 0.540125670 C32 C 0.207736720 1.187554860 0.198519410 C33 C 0.251137390 1.263370550 0.140733280 C34 C 0.292167710 1.153581940 -0.008804210 C35 C 0.130561280 0.541624510 0.034064350 C36 C 0.158063080 0.484413280 -0.057598560 C37 C 0.228841930 0.623574140 -0.143748250 H1 H 0.282239010 0.978697840 -0.077969630 H2 H 0.129297720 1.037398260 0.296079020 H3 H 0.261419160 0.804446400 -0.122339040 H4 H 0.084106020 0.659010060 0.199763310 H5 H -0.017952790 0.709256470 0.548178270 H6 H 0.163654340 0.632212560 0.209148880 H7 H -0.046123050 0.914591670 0.532657600 H8 H 0.102492320 1.077958520 0.175449840 H9 H -0.017035080 0.513599010 0.615195210 H10 H 0.161989930 0.439007840 0.280505200 H11 H 0.049788150 1.256923160 0.218710140 H12 H -0.097075090 1.097134350 0.571117210 H13 H -0.100145710 1.280079090 0.512895300 H14 H 0.028556600 0.341770270 0.583767160 H15 H 0.228025790 0.494425650 -0.209429370 H16 H 0.267270380 0.650541810 -0.215924890 H17 H 0.092425680 0.508274200 0.102257490 H18 H 0.323158380 1.290613610 -0.006713740 H19 H 0.326431850 1.145697240 -0.089854480 H20 H 0.175353490 1.202389400 0.278973500 N1 N 0.046595710 0.402791840 0.525914500 N2 N -0.067198800 1.232382290 0.463247840 N3 N 0.292150210 1.237810600 0.035288430 N4 N 0.208036800 0.533868850 -0.143945350 O1 O -0.036784730 1.384774250 0.348260490 O2 O 0.115268740 0.276332740 0.432001010 O3 O 0.256741620 1.343119490 0.169858190 O4 O 0.144354330 0.402525150 -0.069630890 #END data_SH1_00641 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.2065 _cell_length_b 25.0664 _cell_length_c 24.7919 _cell_angle_alpha 90.0 _cell_angle_beta 50.4008 _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 0.026768070 0.815259940 0.413838780 C2 C -0.002326040 0.763819860 0.395839670 C3 C -0.102820520 0.770261850 0.409574860 C4 C -0.143821340 0.729050360 0.397110490 C5 C -0.086868640 0.679735590 0.370512940 C6 C 0.014324440 0.672960710 0.356560680 C7 C 0.054079080 0.717592060 0.370565320 C8 C -0.067840610 0.851758520 0.439318080 C9 C -0.142933930 0.824110700 0.436193700 C10 C -0.233493950 0.849433240 0.456615930 C11 C -0.253337150 0.903228150 0.480977660 C12 C -0.178118040 0.931307900 0.484266920 C13 C -0.083937790 0.902852940 0.462161590 C14 C 0.041759270 0.807075590 0.468432070 C15 C 0.147747290 0.823721700 0.440489950 C16 C 0.178077200 0.819811970 0.480642840 C17 C 0.104551120 0.799238160 0.550176720 C18 C -0.002258420 0.782409880 0.578652550 C19 C -0.030281610 0.787336040 0.534224860 C20 C 0.135495820 0.838375660 0.351750970 C21 C 0.205147040 0.842886020 0.369041100 C22 C 0.306402020 0.862653670 0.320912800 C23 C 0.342793420 0.878763400 0.253635250 C24 C 0.273139930 0.874341170 0.235862200 C25 C 0.167201160 0.853272400 0.288410050 C26 C 0.309183120 0.890050980 0.170550620 C27 C 0.414325750 0.911102810 0.117585770 C28 C 0.444459940 0.899027290 0.202932610 C29 C -0.072850950 0.762544460 0.646061090 C30 C -0.046406650 0.757339920 0.691046150 C31 C 0.130977320 0.794411150 0.593115850 C32 C 0.068830340 0.625032070 0.330811510 C33 C 0.030536240 0.580176490 0.316556920 C34 C -0.124629370 0.636716640 0.356954920 C35 C -0.198097310 0.983404630 0.507937850 C36 C -0.291363230 1.012369500 0.530154550 C37 C -0.343653370 0.930777150 0.502291420 H1 H -0.219143330 0.732871530 0.406990720 H2 H 0.129425670 0.713269160 0.360470020 H3 H -0.291153770 0.829553340 0.454771850 H4 H -0.026947870 0.923154900 0.464255580 H5 H 0.257221030 0.832039730 0.460884510 H6 H -0.109590330 0.774978630 0.554573540 H7 H 0.360279920 0.866446050 0.332603410 H8 H 0.114138060 0.849690740 0.276087250 H9 H 0.208736890 0.805980540 0.576200020 H10 H -0.152536500 0.749912400 0.667757600 H11 H 0.257984580 0.886924570 0.156791520 H12 H 0.501615270 0.903706460 0.211667170 H13 H 0.551184320 0.928659360 0.103248120 H14 H 0.080241690 0.771521840 0.689405650 H15 H -0.426649580 1.001238300 0.540489490 H16 H -0.403892230 0.912963870 0.501591640 H17 H -0.142630710 1.004665020 0.510592290 H18 H -0.097630700 0.559488680 0.322165410 H19 H -0.199270720 0.638240410 0.365812120 H20 H 0.144210290 0.619572760 0.320245980 N1 N 0.060203490 0.774921110 0.658321090 N2 N 0.476580940 0.913864790 0.140073130 N3 N -0.069375280 0.590790380 0.331945530 N4 N -0.360273610 0.981367850 0.524970350 O1 O 0.454609160 0.926146450 0.058539720 O2 O -0.101729750 0.740475450 0.750998610 O3 O 0.071453540 0.536240170 0.293945480 O4 O -0.317243000 1.058116450 0.551865060 #END data_SH1_00642 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9675 _cell_length_b 30.656 _cell_length_c 13.1949 _cell_angle_alpha 90.0 _cell_angle_beta 73.1628 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458258980 0.349756420 0.305814100 C2 C 0.367299150 0.364971850 0.230123800 C3 C 0.437313110 0.403867360 0.174510170 C4 C 0.374393010 0.422989140 0.102822050 C5 C 0.239414320 0.404334480 0.083315220 C6 C 0.168316030 0.365189820 0.138987930 C7 C 0.239082520 0.346302290 0.213706630 C8 C 0.587675070 0.384116020 0.287483270 C9 C 0.572262650 0.415588400 0.209627840 C10 C 0.676083170 0.449190790 0.181327650 C11 C 0.799509540 0.452974010 0.229054910 C12 C 0.815751590 0.421420330 0.307473130 C13 C 0.703347490 0.386632250 0.334548760 C14 C 0.357784500 0.346920720 0.421485380 C15 C 0.361922120 0.303217360 0.461573500 C16 C 0.279977370 0.293463260 0.563510320 C17 C 0.190543430 0.326647070 0.629927410 C18 C 0.185836560 0.370706950 0.590125720 C19 C 0.274185310 0.379300890 0.482170140 C20 C 0.520257430 0.303011150 0.284146460 C21 C 0.461405360 0.276329500 0.377475020 C22 C 0.502374020 0.233352240 0.375502750 C23 C 0.603394040 0.215049010 0.280888920 C24 C 0.663084430 0.241703810 0.186651520 C25 C 0.616455760 0.286793690 0.192838550 C26 C 0.760835210 0.223651980 0.095424920 C27 C 0.808502550 0.178854980 0.087757360 C28 C 0.648603300 0.171762240 0.274435310 C29 C 0.098862000 0.402603490 0.655113560 C30 C 0.010194980 0.394669120 0.762735480 C31 C 0.105444760 0.318601950 0.733693050 C32 C 0.037598070 0.347391260 0.119515170 C33 C -0.034462880 0.365723340 0.045465510 C34 C 0.170887750 0.422321250 0.011648680 C35 C 0.935718160 0.425382620 0.353205900 C36 C 1.048669070 0.459774710 0.327275600 C37 C 0.907838000 0.486315710 0.203397100 H1 H 0.424766840 0.452216620 0.060014390 H2 H 0.187654810 0.317102170 0.255958120 H3 H 0.667065940 0.473256450 0.123052820 H4 H 0.713619930 0.362797810 0.392880680 H5 H 0.281148640 0.260892420 0.595523560 H6 H 0.272049800 0.411971450 0.451120400 H7 H 0.459757310 0.212616690 0.444532030 H8 H 0.659844570 0.307168730 0.123335650 H9 H 0.102298400 0.286743020 0.769839400 H10 H 0.094580830 0.435499940 0.626270030 H11 H 0.805907690 0.243204870 0.024849700 H12 H 0.609713880 0.149556120 0.340772120 H13 H 0.776250560 0.123667150 0.180367010 H14 H -0.039648400 0.344260470 0.870291990 H15 H 1.101588340 0.513605740 0.230286810 H16 H 0.904574940 0.511238840 0.145835920 H17 H 0.948851350 0.402073790 0.411652000 H18 H -0.005490610 0.417473950 -0.057759860 H19 H 0.216085630 0.451452470 -0.033303480 H20 H -0.016222150 0.318262450 0.160520890 N1 N 0.022345390 0.350444710 0.794382270 N2 N 0.743750380 0.155408820 0.184389290 N3 N 0.043931030 0.404080840 -0.005124250 N4 N 1.022772120 0.489073650 0.249544350 O1 O 0.893665910 0.159476940 0.012006250 O2 O -0.070300180 0.420074710 0.827048380 O3 O -0.149192850 0.352952290 0.021949910 O4 O 1.158698900 0.466520190 0.362234960 #END data_SH1_00643 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.0818 _cell_length_b 27.6833 _cell_length_c 14.456 _cell_angle_alpha 90.0 _cell_angle_beta 63.2868 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.159561390 0.360377830 0.818811040 C2 C 0.216990360 0.394473160 0.760742390 C3 C 0.193987820 0.442374780 0.754930350 C4 C 0.237310260 0.478550340 0.706180490 C5 C 0.305245410 0.468723150 0.661159630 C6 C 0.328754820 0.420599750 0.666710030 C7 C 0.281132940 0.383755450 0.718927550 C8 C 0.101315190 0.393924120 0.845530490 C9 C 0.123156210 0.442039500 0.806854800 C10 C 0.078962260 0.477800560 0.822264100 C11 C 0.011272970 0.467330770 0.876678420 C12 C -0.011068400 0.418988000 0.915826140 C13 C 0.037439780 0.382596990 0.897551120 C14 C 0.159465530 0.316239920 0.754759190 C15 C 0.160278950 0.272232830 0.807895320 C16 C 0.160344880 0.228459520 0.764233860 C17 C 0.159598320 0.226511480 0.666069810 C18 C 0.158773040 0.270653880 0.612139860 C19 C 0.158744620 0.315844550 0.661431430 C20 C 0.160490810 0.336875450 0.914211480 C21 C 0.160909180 0.284868590 0.905531840 C22 C 0.161756160 0.256706420 0.982506090 C23 C 0.162231430 0.278950550 1.071279850 C24 C 0.161813170 0.331271310 1.080551490 C25 C 0.160910050 0.359315000 0.997347260 C26 C 0.162287800 0.352447140 1.166848180 C27 C 0.163192370 0.325140480 1.250412700 C28 C 0.163104180 0.252215660 1.151456890 C29 C 0.158049070 0.268362860 0.517105410 C30 C 0.158070460 0.223736900 0.466842490 C31 C 0.159614420 0.183219850 0.618320940 C32 C 0.394650480 0.411467600 0.622841100 C33 C 0.442762960 0.447662940 0.570566530 C34 C 0.351231070 0.503955530 0.610896560 C35 C -0.076735430 0.409234590 0.968432510 C36 C -0.125718240 0.444972740 0.987359880 C37 C -0.035560930 0.502124470 0.894472980 H1 H 0.221280320 0.514834940 0.700758170 H2 H 0.297770970 0.347652580 0.723827510 H3 H 0.094110750 0.514234440 0.793995770 H4 H 0.021681720 0.346337170 0.926179760 H5 H 0.160951730 0.194881980 0.802554550 H6 H 0.158140470 0.349136950 0.622351860 H7 H 0.162085520 0.217567620 0.977851060 H8 H 0.160579950 0.398384990 1.002932070 H9 H 0.160196090 0.148612100 0.652926320 H10 H 0.157427160 0.301002250 0.476324210 H11 H 0.161983980 0.391355570 1.174511550 H12 H 0.163471280 0.213071260 1.150995710 H13 H 0.164191210 0.254237650 1.292411390 H14 H 0.158921340 0.150590930 0.491535180 H15 H -0.132876620 0.516967110 0.958579260 H16 H -0.023290320 0.539060900 0.868059030 H17 H -0.093876550 0.373375990 0.997886090 H18 H 0.448175710 0.519718130 0.532573080 H19 H 0.338066810 0.540771520 0.603130410 H20 H 0.412659480 0.375777940 0.626541300 N1 N 0.158898680 0.182462060 0.525945440 N2 N 0.163544760 0.274101780 1.234052230 N3 N 0.414833530 0.493690900 0.569242880 N4 N -0.098907140 0.491260250 0.945909070 O1 O 0.163676350 0.339774640 1.329805120 O2 O 0.157492510 0.217329010 0.383635380 O3 O 0.501796920 0.443827710 0.529219390 O4 O -0.184648210 0.440580360 1.032501590 #END data_SH1_00644 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.7467 _cell_length_b 14.4423 _cell_length_c 20.1 _cell_angle_alpha 109.0715 _cell_angle_beta 72.2482 _cell_angle_gamma 53.6615 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.098259690 0.787573500 0.682471820 C2 C 0.221948680 0.638125600 0.658999200 C3 C 0.344791080 0.607215530 0.635664870 C4 C 0.467383500 0.479053090 0.612390510 C5 C 0.473251670 0.376210350 0.611281240 C6 C 0.350033160 0.406576220 0.634690420 C7 C 0.223446080 0.543159500 0.658730270 C8 C 0.163592550 0.838689810 0.670046580 C9 C 0.309053880 0.730032600 0.642435500 C10 C 0.387486880 0.753621350 0.627530290 C11 C 0.324912880 0.885955840 0.639398260 C12 C 0.178569990 0.995811380 0.667175810 C13 C 0.100502660 0.965690660 0.682004230 C14 C 0.059710270 0.766539300 0.620575500 C15 C -0.096125660 0.863483540 0.677010150 C16 C -0.154287920 0.862633630 0.635685800 C17 C -0.060323760 0.765621810 0.536679280 C18 C 0.096624960 0.667748530 0.479431650 C19 C 0.152437960 0.672868610 0.526356250 C20 C -0.052212890 0.906921170 0.780275740 C21 C -0.164659230 0.949440260 0.774800040 C22 C -0.307501890 1.054793750 0.854302530 C23 C -0.344759300 1.122342930 0.942537260 C24 C -0.232175360 1.080112590 0.948589950 C25 C -0.083355180 0.968605740 0.862798130 C26 C -0.269438000 1.146209880 1.034396390 C27 C -0.416904060 1.257347860 1.120509000 C28 C -0.487494210 1.229503380 1.025192860 C29 C 0.186650950 0.574233810 0.383604010 C30 C 0.133126820 0.567572370 0.335666510 C31 C -0.113259130 0.760190970 0.491188220 C32 C 0.356856100 0.306220190 0.633390930 C33 C 0.481871860 0.169741530 0.609645530 C34 C 0.594523550 0.244826960 0.588248290 C35 C 0.118987270 1.123605640 0.678482930 C36 C 0.194996020 1.155505810 0.664043040 C37 C 0.399340880 0.915529120 0.625252220 H1 H 0.561120270 0.453230800 0.594584450 H2 H 0.130509120 0.567671660 0.676391000 H3 H 0.496948280 0.673746250 0.606753840 H4 H -0.008767770 1.046358770 0.702741830 H5 H -0.270962060 0.934359180 0.676503650 H6 H 0.269207900 0.600653470 0.484793890 H7 H -0.394009080 1.088684140 0.852077040 H8 H 0.002060810 0.935728720 0.865961340 H9 H -0.228603750 0.829193460 0.528315620 H10 H 0.303609650 0.500957890 0.340357780 H11 H -0.186486190 1.115578520 1.039674320 H12 H -0.578223930 1.267621000 1.027206050 H13 H -0.624225840 1.369559880 1.167411080 H14 H -0.062046780 0.664587780 0.365212350 H15 H 0.393102000 1.061696490 0.626410390 H16 H 0.508807300 0.839871220 0.604464800 H17 H 0.010157280 1.206074310 0.699139560 H18 H 0.686320820 0.054136170 0.570813860 H19 H 0.691154730 0.213273740 0.569894400 H20 H 0.265752470 0.327752760 0.650701630 N1 N -0.022329910 0.667842790 0.397949900 N2 N -0.519388340 1.291168750 1.107217510 N3 N 0.597044000 0.150105620 0.587768990 N4 N 0.337786410 1.040954670 0.636935360 O1 O -0.462478670 1.322933440 1.199758270 O2 O 0.201690260 0.490020640 0.252052820 O3 O 0.500148490 0.073433470 0.606176350 O4 O 0.153745190 1.263751050 0.671862900 #END data_SH1_00645 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.13 _cell_length_b 13.2997 _cell_length_c 25.7538 _cell_angle_alpha 90.0 _cell_angle_beta 41.2125 _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 0.594394730 0.408372870 0.106511330 C2 C 0.470279750 0.436040820 0.166903180 C3 C 0.414578860 0.427423220 0.246001450 C4 C 0.303043540 0.448706120 0.309103330 C5 C 0.242109950 0.479410490 0.296384560 C6 C 0.297612420 0.488255390 0.216941320 C7 C 0.415218450 0.464986500 0.152476700 C8 C 0.603612480 0.383036000 0.159569780 C9 C 0.496224220 0.394973130 0.241511040 C10 C 0.485568300 0.376165640 0.299063560 C11 C 0.580971830 0.344749190 0.277742760 C12 C 0.689321670 0.332572820 0.195392480 C13 C 0.696113590 0.353320500 0.137024570 C14 C 0.630018810 0.321562890 0.052096740 C15 C 0.719984560 0.353134650 -0.029316630 C16 C 0.764551840 0.287102200 -0.087893120 C17 C 0.721758540 0.187013980 -0.068162900 C18 C 0.631226350 0.154703350 0.013647630 C19 C 0.587172660 0.227139050 0.073141230 C20 C 0.673652530 0.492871290 0.047476030 C21 C 0.746700420 0.458033890 -0.032146080 C22 C 0.824276470 0.521612970 -0.094220500 C23 C 0.832622950 0.622385750 -0.079910350 C24 C 0.759386520 0.657976380 0.000067250 C25 C 0.679093920 0.588037470 0.063402920 C26 C 0.768156850 0.755722900 0.013274510 C27 C 0.847520210 0.826401690 -0.048988510 C28 C 0.909562550 0.689930920 -0.140489450 C29 C 0.590401780 0.057597050 0.032113520 C30 C 0.633161760 -0.015529340 -0.026268790 C31 C 0.763720550 0.117080120 -0.125032880 C32 C 0.237818070 0.518043250 0.205278030 C33 C 0.120759440 0.541505870 0.268682120 C34 C 0.129135730 0.501863000 0.358054430 C35 C 0.781187780 0.302119400 0.175383900 C36 C 0.776055740 0.281125390 0.232630720 C37 C 0.574993610 0.324693100 0.333526000 H1 H 0.259255050 0.442815880 0.369096390 H2 H 0.458003430 0.471170380 0.092820480 H3 H 0.405843590 0.384569980 0.361033540 H4 H 0.776236500 0.344641000 0.075313550 H5 H 0.832159030 0.308951920 -0.149496280 H6 H 0.519630240 0.204387220 0.134472290 H7 H 0.880123700 0.497290350 -0.154577450 H8 H 0.623788260 0.613254060 0.123437000 H9 H 0.831130510 0.134655230 -0.187390050 H10 H 0.523043930 0.032787160 0.092815750 H11 H 0.714051080 0.782967290 0.072571450 H12 H 0.967365650 0.669845790 -0.201829320 H13 H 0.972152570 0.833268940 -0.170037960 H14 H 0.753092930 -0.027300310 -0.146818060 H15 H 0.660957790 0.280716670 0.353035140 H16 H 0.497696810 0.331788110 0.396182250 H17 H 0.862208340 0.292826240 0.114268530 H18 H -0.008829530 0.546859710 0.389884940 H19 H 0.081158070 0.497307760 0.419097630 H20 H 0.278325040 0.524868810 0.146391770 N1 N 0.721859240 0.023429330 -0.104777710 N2 N 0.915556450 0.784298170 -0.125308150 N3 N 0.073907540 0.530559850 0.344362740 N4 N 0.666106170 0.295259280 0.311781990 O1 O 0.862772400 0.913899960 -0.044447400 O2 O 0.603930970 -0.102739850 -0.017012710 O3 O 0.059752210 0.568372010 0.265523980 O4 O 0.851026110 0.253962530 0.221993080 #END data_SH1_00646 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.4714 _cell_length_b 22.3728 _cell_length_c 13.3697 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635538320 0.542119460 0.065300250 C2 C 0.694780140 0.553087290 0.056119490 C3 C 0.713361840 0.588030260 0.139823050 C4 C 0.765237850 0.602989430 0.146486480 C5 C 0.800841150 0.583921500 0.070411010 C6 C 0.782423080 0.548738890 -0.014051580 C7 C 0.727406800 0.534156370 -0.017574850 C8 C 0.622278620 0.574530600 0.163176300 C9 C 0.668967560 0.601157400 0.205381050 C10 C 0.665991830 0.632333610 0.293046030 C11 C 0.616591120 0.638392640 0.342501440 C12 C 0.569433920 0.611715400 0.300466880 C13 C 0.574666500 0.579330220 0.207959450 C14 C 0.604202390 0.565223960 -0.024701760 C15 C 0.574826630 0.517060280 -0.069984460 C16 C 0.544070760 0.527883040 -0.151701220 C17 C 0.541165110 0.586921560 -0.191895040 C18 C 0.570618330 0.635619760 -0.146709750 C19 C 0.602441700 0.621876350 -0.060749520 C20 C 0.620903380 0.475626560 0.066598070 C21 C 0.585054650 0.462196140 -0.014080740 C22 C 0.566936870 0.405229100 -0.026728280 C23 C 0.583623310 0.359213270 0.040102030 C24 C 0.619696010 0.372397340 0.121473840 C25 C 0.637627430 0.433118580 0.131583820 C26 C 0.635614810 0.327499120 0.185767870 C27 C 0.618198720 0.266820330 0.176887810 C28 C 0.566545640 0.300801760 0.030785750 C29 C 0.567524020 0.692633450 -0.186221590 C30 C 0.536076550 0.707167530 -0.271714420 C31 C 0.510666180 0.600413590 -0.274439260 C32 C 0.817232350 0.530505500 -0.087327300 C33 C 0.872108400 0.544583910 -0.085106680 C34 C 0.853729290 0.597783740 0.073362240 C35 C 0.521786560 0.617846300 0.348972650 C36 C 0.515809300 0.649905400 0.441072490 C37 C 0.611304460 0.669448510 0.431368110 H1 H 0.780182370 0.629196110 0.208591200 H2 H 0.712966460 0.507946520 -0.080006830 H3 H 0.700478970 0.652756620 0.326299960 H4 H 0.539918900 0.559135050 0.175498600 H5 H 0.521623670 0.492484250 -0.187098680 H6 H 0.624684630 0.657630640 -0.026068530 H7 H 0.539988110 0.393979570 -0.086731550 H8 H 0.664538360 0.443782960 0.191843550 H9 H 0.487448660 0.566908820 -0.312777310 H10 H 0.589284670 0.729195000 -0.153151800 H11 H 0.662453410 0.336835040 0.246571340 H12 H 0.539663200 0.286994820 -0.027635740 H13 H 0.570190490 0.215744090 0.087341860 H14 H 0.486230110 0.665837520 -0.371150820 H15 H 0.560829320 0.697266330 0.541330560 H16 H 0.644342510 0.690741680 0.467952240 H17 H 0.486452440 0.598165830 0.318323390 H18 H 0.925008430 0.589613900 0.003519200 H19 H 0.870825800 0.623789340 0.133488360 H20 H 0.803930760 0.504303080 -0.150500450 N1 N 0.508668290 0.656359620 -0.310660820 N2 N 0.582893940 0.258410750 0.094729450 N3 N 0.886330410 0.579255900 0.000752570 N4 N 0.564340680 0.674431690 0.476268000 O1 O 0.629516710 0.223768820 0.228824020 O2 O 0.530354090 0.755492480 -0.312868240 O3 O 0.906280150 0.531022580 -0.145100020 O4 O 0.476047190 0.658198680 0.490267190 #END data_SH1_00647 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4222 _cell_length_b 28.4505 _cell_length_c 33.9372 _cell_angle_alpha 90.0 _cell_angle_beta 48.7183 _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 0.450855260 1.133103050 0.899978550 C2 C 0.439843270 1.133102040 0.948121740 C3 C 0.311593120 1.132703080 0.995696410 C4 C 0.280752560 1.132638130 1.043370320 C5 C 0.375818830 1.132970730 1.045844810 C6 C 0.505099350 1.133371090 0.998126780 C7 C 0.532707240 1.133418990 0.948893260 C8 C 0.315206510 1.132663420 0.925142720 C9 C 0.235273740 1.132431320 0.981625750 C10 C 0.110137840 1.132028900 1.011913850 C11 C 0.059076790 1.131834870 0.987444170 C12 C 0.138955080 1.132067000 0.930617500 C13 C 0.270138340 1.132495240 0.900481450 C14 C 0.523283620 1.175237280 0.863557730 C15 C 0.627764650 1.159297920 0.811446000 C16 C 0.705080920 1.191244520 0.772644700 C17 C 0.681982130 1.240324790 0.783910960 C18 C 0.577000290 1.256627000 0.836267630 C19 C 0.498352220 1.221555180 0.875756600 C20 C 0.525105710 1.091403630 0.863094970 C21 C 0.628883210 1.107963650 0.811163000 C22 C 0.707586770 1.076483080 0.772011130 C23 C 0.686650370 1.027271940 0.782736340 C24 C 0.582393320 1.010345240 0.834908750 C25 C 0.502202110 1.044942560 0.874780060 C26 C 0.562965750 0.962609760 0.844878410 C27 C 0.641758780 0.927658260 0.805711540 C28 C 0.763341720 0.993863510 0.744610700 C29 C 0.555458470 1.304239800 0.846760630 C30 C 0.632693230 1.339657530 0.807979990 C31 C 0.757170360 1.274187140 0.746152170 C32 C 0.596446720 1.133696420 1.000962890 C33 C 0.570769680 1.133657070 1.049587180 C34 C 0.349904340 1.132928230 1.093011360 C35 C 0.088551970 1.131872060 0.907316080 C36 C -0.041741360 1.131447630 0.936651600 C37 C -0.066846070 1.131428990 1.016170900 H1 H 0.185121410 1.132341810 1.079677180 H2 H 0.628610250 1.133712610 0.912900400 H3 H 0.048099910 1.131846890 1.054414660 H4 H 0.331137330 1.132675240 0.858052140 H5 H 0.784191800 1.180182230 0.733183690 H6 H 0.419621750 1.233058450 0.915029470 H7 H 0.786204170 1.088016030 0.732675200 H8 H 0.423970580 1.032968400 0.913919360 H9 H 0.837352140 1.265210010 0.706140370 H10 H 0.477578190 1.316743630 0.885595480 H11 H 0.485648350 0.949641130 0.883572860 H12 H 0.843133730 1.003318740 0.704703220 H13 H 0.798101990 0.923568750 0.727642560 H14 H 0.788798720 1.344680710 0.729954210 H15 H -0.204682320 1.130959220 1.013460780 H16 H -0.133100260 1.131238250 1.058662190 H17 H 0.147182950 1.132042320 0.865054400 H18 H 0.421371830 1.133215280 1.128894600 H19 H 0.256245370 1.132638840 1.130449670 H20 H 0.692949700 1.133993980 0.965684460 N1 N 0.733234260 1.320120820 0.757851840 N2 N 0.741444990 0.947793350 0.755805590 N3 N 0.441199220 1.133249830 1.094173110 N4 N -0.112330680 1.131249600 0.992111950 O1 O 0.633784200 0.884884030 0.809934010 O2 O 0.622837950 1.382377310 0.812673630 O3 O 0.643240860 1.133917310 1.056847280 O4 O -0.096372480 1.131248520 0.920477700 #END data_SH1_00648 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.029 _cell_length_b 17.0732 _cell_length_c 21.6216 _cell_angle_alpha 90.0 _cell_angle_beta 96.6333 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640830410 0.763300840 0.969848490 C2 C 0.694071270 0.677938570 0.971727140 C3 C 0.691711080 0.645839670 1.033435560 C4 C 0.735106410 0.570187340 1.045463370 C5 C 0.782659760 0.523226230 0.996794910 C6 C 0.785322750 0.555134160 0.934571560 C7 C 0.738506780 0.635147390 0.924311720 C8 C 0.607824500 0.776514750 1.037069770 C9 C 0.638889970 0.706199280 1.073446070 C10 C 0.617016530 0.705124440 1.134907860 C11 C 0.563411370 0.773735770 1.162845040 C12 C 0.531904980 0.844720020 1.126523340 C13 C 0.556810810 0.842820030 1.061967560 C14 C 0.755872240 0.820811590 0.949090760 C15 C 0.693008050 0.863673630 0.894678660 C16 C 0.776954190 0.918245310 0.868363680 C17 C 0.926722820 0.932582860 0.894922520 C18 C 0.990738720 0.889671210 0.949687040 C19 C 0.897672850 0.832804340 0.975633700 C20 C 0.505548100 0.777921750 0.921494970 C21 C 0.539727560 0.837408730 0.877779330 C22 C 0.434286120 0.859527580 0.830581410 C23 C 0.290574060 0.823564120 0.824771930 C24 C 0.255369900 0.763652760 0.868597130 C25 C 0.370317470 0.742446160 0.917491940 C26 C 0.115845610 0.729187670 0.862545410 C27 C 0.000051510 0.749516710 0.814197470 C28 C 0.179690170 0.843670300 0.777908390 C29 C 1.135897960 0.904011290 0.975043050 C30 C 1.230207810 0.960358690 0.949873660 C31 C 1.016682700 0.987131990 0.870224030 C32 C 0.831588010 0.509153380 0.887773080 C33 C 0.878576690 0.429424000 0.897096340 C34 C 0.827765240 0.446335090 1.006352010 C35 C 0.480013080 0.910845990 1.154033050 C36 C 0.454557150 0.913851400 1.218197580 C37 C 0.539276480 0.775938950 1.224829440 H1 H 0.734357640 0.544692240 1.091412500 H2 H 0.739752180 0.659930750 0.878198360 H3 H 0.639502640 0.653057380 1.163243970 H4 H 0.533929150 0.895216330 1.034156160 H5 H 0.732360160 0.951220970 0.827484830 H6 H 0.943531650 0.800237340 1.016473250 H7 H 0.457159930 0.904063520 0.797141490 H8 H 0.346063500 0.697880480 0.950609460 H9 H 0.978145560 1.021730030 0.829504910 H10 H 1.184606880 0.872398240 1.015800900 H11 H 0.088499190 0.684538230 0.894913690 H12 H 0.196199490 0.887688780 0.743250970 H13 H -0.035053450 0.823946350 0.739077420 H14 H 1.222286280 1.039481490 0.877774080 H15 H 0.471428970 0.842388240 1.295329320 H16 H 0.559793000 0.725769790 1.255318170 H17 H 0.456220160 0.963981340 1.127415610 H18 H 0.904818560 0.347246470 0.967127480 H19 H 0.829310820 0.417840240 1.051207420 H20 H 0.833985130 0.532330800 0.841298750 N1 N 1.157186520 0.999419180 0.896174830 N2 N 0.045495940 0.808864210 0.773553480 N3 N 0.871968060 0.403515810 0.959709540 N4 N 0.488767740 0.841295090 1.249889580 O1 O -0.126352720 0.723251720 0.804320540 O2 O 1.359074210 0.977844540 0.968150620 O3 O 0.921354020 0.383550450 0.859579000 O4 O 0.409345080 0.968498630 1.247311640 #END data_SH1_00649 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 19.2438 _cell_length_b 44.4775 _cell_length_c 9.0031 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.970918310 0.606226640 0.271607780 C2 C 0.969993010 0.582105530 0.393330330 C3 C 0.931066350 0.556155230 0.344380840 C4 C 0.923688880 0.531911110 0.436175450 C5 C 0.954603600 0.532396030 0.580335230 C6 C 0.993858540 0.558435620 0.630358300 C7 C 1.000109520 0.583395210 0.529438930 C8 C 0.928364370 0.591279380 0.147939020 C9 C 0.905579600 0.561771780 0.194116010 C10 C 0.866714430 0.544467160 0.100248020 C11 C 0.848837750 0.555705990 -0.043318620 C12 C 0.871585430 0.585383500 -0.090555740 C13 C 0.912411140 0.602722840 0.012472810 C14 C 0.940852480 0.636453620 0.322505620 C15 C 0.991812630 0.660032720 0.304608660 C16 C 0.975740560 0.688895900 0.343444490 C17 C 0.908460000 0.695574260 0.401623310 C18 C 0.856903220 0.671958520 0.419937680 C19 C 0.876418430 0.641923590 0.377382170 C20 C 1.044476630 0.615065350 0.222683680 C21 C 1.055266250 0.646935800 0.243489300 C22 C 1.117597320 0.659617360 0.206812840 C23 C 1.171820320 0.641218580 0.147996470 C24 C 1.161337520 0.609125690 0.126746060 C25 C 1.094727330 0.596865880 0.167098640 C26 C 1.214199360 0.591509440 0.069720300 C27 C 1.280825580 0.603303630 0.028942980 C28 C 1.235918390 0.652857660 0.109033610 C29 C 0.791894150 0.678668970 0.476375660 C30 C 0.771529630 0.708416900 0.519340210 C31 C 0.889393090 0.724377480 0.442688870 C32 C 1.023582470 0.558675160 0.770195410 C33 C 1.017920390 0.534053690 0.872160620 C34 C 0.948786210 0.508494320 0.677790100 C35 C 0.853990860 0.596052630 -0.229839510 C36 C 0.813407780 0.579127470 -0.333871220 C37 C 0.809631580 0.539163160 -0.142783530 H1 H 0.894707800 0.512147550 0.402055130 H2 H 1.029200620 0.603006650 0.564844010 H3 H 0.848958290 0.522229750 0.132264350 H4 H 0.929832930 0.624906360 -0.020835450 H5 H 1.013088920 0.707011010 0.331098750 H6 H 0.838642280 0.624022410 0.390269260 H7 H 1.127015660 0.683496920 0.221369150 H8 H 1.085966960 0.572976750 0.152003130 H9 H 0.924498820 0.743323210 0.432824230 H10 H 0.753142550 0.661258490 0.490440500 H11 H 1.206936510 0.567600290 0.053468590 H12 H 1.248244160 0.676504890 0.121139630 H13 H 1.332784090 0.643735050 0.025741530 H14 H 0.812210800 0.751176070 0.526912070 H15 H 0.764842030 0.538027020 -0.349277580 H16 H 0.790502500 0.516855990 -0.116867160 H17 H 0.870657190 0.618109750 -0.266085320 H18 H 0.973879420 0.491955470 0.883421110 H19 H 0.920506670 0.488203900 0.649746590 H20 H 1.052905390 0.577942750 0.808509220 N1 N 0.825729970 0.730013440 0.497106790 N2 N 1.285991500 0.635020070 0.053967130 N3 N 0.978404070 0.509564340 0.812763180 N4 N 0.793589110 0.550297170 -0.277141040 O1 O 1.331025250 0.590021780 -0.022052330 O2 O 0.716045420 0.716946910 0.570109220 O3 O 1.041778960 0.531753780 0.997419060 O4 O 0.794829020 0.586179970 -0.458874060 #END data_SH1_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 25.309 _cell_length_b 14.1162 _cell_length_c 39.7171 _cell_angle_alpha 90.0 _cell_angle_beta 143.9334 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211708970 0.374426160 0.682765100 C2 C 0.245520750 0.288480590 0.680251270 C3 C 0.337683660 0.268065860 0.736400250 C4 C 0.381147180 0.193921060 0.743869380 C5 C 0.335019780 0.136945930 0.695963690 C6 C 0.242255690 0.157065800 0.639324300 C7 C 0.199490710 0.235961880 0.633730860 C8 C 0.294402760 0.400905070 0.746340820 C9 C 0.367614040 0.336903010 0.776869840 C10 C 0.448056090 0.347808830 0.834341180 C11 C 0.459230250 0.422633560 0.863923850 C12 C 0.385844510 0.487322820 0.833479140 C13 C 0.302467760 0.472808650 0.772960250 C14 C 0.178330190 0.455394440 0.643072990 C15 C 0.085980960 0.477696890 0.603265770 C16 C 0.042845130 0.548069280 0.563858190 C17 C 0.089506530 0.599253910 0.562296970 C18 C 0.182461540 0.577203630 0.602230380 C19 C 0.224859880 0.502437950 0.642901640 C20 C 0.128571470 0.352901670 0.661387120 C21 C 0.055510740 0.414934730 0.614478680 C22 C -0.025276370 0.407758780 0.588922970 C23 C -0.036967190 0.338757640 0.608821030 C24 C 0.036263310 0.276082770 0.656012410 C25 C 0.120026370 0.286512940 0.681478680 C26 C 0.024225440 0.209492420 0.674946520 C27 C -0.058626430 0.198057270 0.650141380 C28 C -0.117257280 0.328380010 0.584538610 C29 C 0.227036090 0.627212470 0.600356310 C30 C 0.185964460 0.701829030 0.560193210 C31 C 0.049162390 0.671151040 0.523339930 C32 C 0.198205330 0.101450040 0.593215080 C33 C 0.239647120 0.022659790 0.597944800 C34 C 0.375722800 0.061070340 0.701055000 C35 C 0.397373720 0.559548530 0.862539560 C36 C 0.479835240 0.575104950 0.922746830 C37 C 0.539148620 0.436956100 0.922048200 H1 H 0.450359000 0.177108810 0.785598810 H2 H 0.130325140 0.252019960 0.591814230 H3 H 0.504090780 0.300689300 0.858258370 H4 H 0.246995990 0.520364400 0.749549840 H5 H -0.026498390 0.566191310 0.533487590 H6 H 0.294157220 0.485003380 0.673013050 H7 H -0.081207270 0.453505780 0.553617390 H8 H 0.175392240 0.240389390 0.716725250 H9 H -0.019834710 0.692279200 0.492050570 H10 H 0.296228600 0.611366240 0.629888000 H11 H 0.078294460 0.162498720 0.710038240 H12 H -0.175317940 0.372032150 0.549216720 H13 H -0.185419270 0.255733320 0.586076460 H14 H 0.064596130 0.770681560 0.494158490 H15 H 0.606551330 0.517901460 0.991357690 H16 H 0.597291470 0.392179230 0.948072000 H17 H 0.343184770 0.608083360 0.840284640 H18 H 0.361051830 -0.046763630 0.659374350 H19 H 0.444612150 0.041011140 0.741610960 H20 H 0.129160200 0.115814750 0.550879480 N1 N 0.094676090 0.718128510 0.522842880 N2 N -0.126369800 0.262848180 0.604120210 N3 N 0.330713150 0.008680240 0.655251260 N4 N 0.547770200 0.507925070 0.948777740 O1 O -0.076921140 0.142169860 0.663185590 O2 O 0.218424830 0.750478260 0.554571960 O3 O 0.207643460 -0.031039320 0.560529960 O4 O 0.497673320 0.636040340 0.952731720 #END data_SH1_00651 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.8034 _cell_length_b 9.6024 _cell_length_c 14.3845 _cell_angle_alpha 51.7305 _cell_angle_beta 59.2871 _cell_angle_gamma 55.1172 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252568180 0.177967250 0.969848680 C2 C 0.190621020 0.235296720 1.072598360 C3 C 0.093933080 0.266660960 1.098068110 C4 C 0.026563220 0.319150530 1.186889300 C5 C 0.052279300 0.342735140 1.254135180 C6 C 0.149453910 0.311407350 1.229009480 C7 C 0.217747480 0.256267900 1.134542020 C8 C 0.180930620 0.179951450 0.939369240 C9 C 0.088000210 0.232758930 1.016493310 C10 C 0.013301910 0.243353300 1.004526630 C11 C 0.027664710 0.201997400 0.915586260 C12 C 0.120996890 0.148753910 0.837641690 C13 C 0.197335910 0.139671440 0.853865590 C14 C 0.303862950 0.312926850 0.860122570 C15 C 0.404685350 0.207017350 0.837408360 C16 C 0.463992590 0.300033890 0.743315560 C17 C 0.425773880 0.501940650 0.667832500 C18 C 0.324372010 0.609476070 0.690141940 C19 C 0.264937550 0.504774640 0.790417000 C20 C 0.334862040 -0.016321510 1.007333450 C21 C 0.423667600 0.005408080 0.927553410 C22 C 0.506431430 -0.150677950 0.944842610 C23 C 0.504563930 -0.334793830 1.041978580 C24 C 0.415450870 -0.357762100 1.122637340 C25 C 0.330248850 -0.188853570 1.100550280 C26 C 0.414434930 -0.536715710 1.216445750 C27 C 0.498481400 -0.706425570 1.239848540 C28 C 0.586155100 -0.497583930 1.063677630 C29 C 0.288090170 0.804981170 0.616485670 C30 C 0.346110200 0.911630870 0.516297090 C31 C 0.482483430 0.603335990 0.571367800 C32 C 0.173603910 0.334658940 1.294661660 C33 C 0.106634800 0.389468580 1.388985660 C34 C -0.012986180 0.395680980 1.344980170 C35 C 0.134137530 0.108972740 0.751801290 C36 C 0.059041690 0.117259640 0.734324550 C37 C -0.045370440 0.210487440 0.899545070 H1 H -0.046546790 0.343571800 1.207779840 H2 H 0.290558730 0.232279420 1.114551120 H3 H -0.057195400 0.282676960 1.061334140 H4 H 0.267431640 0.100218300 0.796545400 H5 H 0.539978140 0.223788730 0.724343780 H6 H 0.189139250 0.582594840 0.808434290 H7 H 0.574060810 -0.138182630 0.886193120 H8 H 0.263133190 -0.203245900 1.159777170 H9 H 0.558721170 0.534810090 0.548180330 H10 H 0.212726410 0.886358480 0.632303320 H11 H 0.348492660 -0.555376860 1.276999250 H12 H 0.655577260 -0.493713130 1.008136150 H13 H 0.642415400 -0.787453320 1.170984090 H14 H 0.486671220 0.866375550 0.431388680 H15 H -0.083728920 0.177426980 0.804027970 H16 H -0.117132450 0.248912820 0.953588460 H17 H 0.203314110 0.069210050 0.693332250 H18 H -0.035084070 0.455647230 1.473170700 H19 H -0.086877570 0.421927860 1.369732490 H20 H 0.245726080 0.311691050 1.276687930 N1 N 0.444604650 0.793259460 0.501847210 N2 N 0.582304800 -0.668984550 1.155747660 N3 N 0.013187460 0.416835910 1.406780650 N4 N -0.029820730 0.170824430 0.815164300 O1 O 0.506168510 -0.870701250 1.319318360 O2 O 0.322178380 1.083118890 0.445623960 O3 O 0.119694770 0.414121940 1.452509620 O4 O 0.062224340 0.085425080 0.662004110 #END data_SH1_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 23.6578 _cell_length_b 10.9751 _cell_length_c 25.7964 _cell_angle_alpha 90.0 _cell_angle_beta 76.8769 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080934900 0.444859340 0.107696880 C2 C 0.018048530 0.489565940 0.125076670 C3 C -0.015390330 0.448323720 0.088026000 C4 C -0.072786850 0.478093070 0.096023580 C5 C -0.099405440 0.550010530 0.141094830 C6 C -0.066023910 0.591841360 0.178555860 C7 C -0.005713800 0.558000710 0.168339870 C8 C 0.079833000 0.373693750 0.056768670 C9 C 0.022441210 0.377364530 0.046200650 C10 C 0.011787790 0.319456370 0.002522080 C11 C 0.057607140 0.255492230 -0.032486620 C12 C 0.115480490 0.251406540 -0.022104450 C13 C 0.124449380 0.313893730 0.024435870 C14 C 0.125555440 0.548554220 0.098853240 C15 C 0.166054170 0.532292790 0.132619510 C16 C 0.209625180 0.614821530 0.131083520 C17 C 0.214846380 0.716894860 0.095992050 C18 C 0.174247100 0.733849870 0.061888680 C19 C 0.129117700 0.644338740 0.065014920 C20 C 0.100292330 0.367627100 0.150102270 C21 C 0.150583470 0.421507230 0.164002570 C22 C 0.175039290 0.367155360 0.201244610 C23 C 0.150632100 0.257119740 0.226253260 C24 C 0.100019860 0.202362150 0.212464130 C25 C 0.075895250 0.263185430 0.172985910 C26 C 0.076719360 0.095786370 0.236929010 C27 C 0.100120110 0.033958260 0.276301340 C28 C 0.173598810 0.198261030 0.264204960 C29 C 0.179694010 0.833018230 0.028044570 C30 C 0.224310480 0.923035520 0.024384490 C31 C 0.258101220 0.803183320 0.092798760 C32 C -0.092224030 0.661459160 0.222074640 C33 C -0.152175750 0.696043270 0.232896890 C34 C -0.157313770 0.582822750 0.151127850 C35 C 0.159546350 0.189191870 -0.056261560 C36 C 0.151450690 0.126478710 -0.102765150 C37 C 0.049273160 0.195302280 -0.077257660 H1 H -0.098854450 0.448252900 0.068784420 H2 H 0.019858430 0.588374200 0.195853500 H3 H -0.030934310 0.320839160 -0.006303530 H4 H 0.167328620 0.311836260 0.032813980 H5 H 0.240599690 0.604687600 0.156041390 H6 H 0.098439910 0.655497020 0.039879430 H7 H 0.212822960 0.405784390 0.212388650 H8 H 0.038150790 0.223662920 0.162195490 H9 H 0.290196050 0.797738850 0.116737250 H10 H 0.149707870 0.846479050 0.002494850 H11 H 0.039054590 0.054280220 0.226955470 H12 H 0.211242020 0.232607340 0.276881650 H13 H 0.166842570 0.052365970 0.314854020 H14 H 0.293798460 0.961073650 0.057344710 H15 H 0.086675470 0.092016140 -0.142203860 H16 H 0.007596910 0.193618170 -0.088039050 H17 H 0.202775830 0.185590540 -0.048898160 H18 H -0.223666620 0.674170580 0.200881820 H19 H -0.185405120 0.555655640 0.125328240 H20 H -0.067771320 0.693054630 0.250198050 N1 N 0.261982490 0.898306210 0.059421130 N2 N 0.149740950 0.094856160 0.287090810 N3 N -0.181220960 0.650563810 0.193842380 N4 N 0.093167810 0.135836560 -0.109495570 O1 O 0.083342640 -0.059895540 0.300400700 O2 O 0.233303070 1.013675070 -0.003791010 O3 O -0.179786890 0.756758020 0.269761960 O4 O 0.186843110 0.069002540 -0.135552270 #END data_SH1_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 18.3723 _cell_length_b 11.5864 _cell_length_c 28.3818 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.901787970 0.486437710 0.368243280 C2 C 0.880727140 0.549973850 0.322838930 C3 C 0.885103950 0.472761300 0.282964730 C4 C 0.868532350 0.511900690 0.238850740 C5 C 0.846938180 0.629243320 0.232446760 C6 C 0.842407050 0.707455290 0.272413960 C7 C 0.860424000 0.661972920 0.318152230 C8 C 0.918658470 0.364710620 0.350037430 C9 C 0.908325830 0.359316460 0.299619570 C10 C 0.920443650 0.258287920 0.276084410 C11 C 0.943304270 0.158410370 0.301573130 C12 C 0.953816480 0.163192590 0.352320680 C13 C 0.940334530 0.271680050 0.375452960 C14 C 0.965902870 0.542365340 0.394248590 C15 C 0.944816190 0.573321910 0.441635110 C16 C 0.993964420 0.624586330 0.471067670 C17 C 1.066068060 0.647265200 0.454730080 C18 C 1.087681440 0.616340690 0.407082670 C19 C 1.033872290 0.562532350 0.377469750 C20 C 0.841849380 0.488723490 0.405845360 C21 C 0.868853110 0.540479070 0.448735760 C22 C 0.824142840 0.551168670 0.486942300 C23 C 0.750792540 0.510988180 0.484198910 C24 C 0.723235060 0.458803560 0.441148750 C25 C 0.772526750 0.449535780 0.401901780 C26 C 0.652102390 0.420186020 0.438863950 C27 C 0.602250870 0.428678010 0.477546080 C28 C 0.703174970 0.519649360 0.521770720 C29 C 1.157651780 0.638678100 0.391612880 C30 C 1.211937050 0.692158730 0.420564100 C31 C 1.118006130 0.698914290 0.483002280 C32 C 0.821442530 0.820941190 0.265822980 C33 C 0.803311260 0.867758090 0.220582720 C34 C 0.829565270 0.673454620 0.188605780 C35 C 0.975961560 0.065957710 0.376668800 C36 C 0.989644070 -0.042742210 0.354261240 C37 C 0.956351210 0.053956780 0.279559150 H1 H 0.871391810 0.455652090 0.208325010 H2 H 0.857347710 0.719043290 0.348367730 H3 H 0.913073520 0.251971290 0.238227990 H4 H 0.947894980 0.276872240 0.413285250 H5 H 0.979487050 0.648682450 0.506815810 H6 H 1.049009500 0.538879340 0.341825740 H7 H 0.843101280 0.589720300 0.519564590 H8 H 0.752927470 0.410840640 0.369509700 H9 H 1.106643360 0.724778350 0.518950740 H10 H 1.174294380 0.615997260 0.356216360 H11 H 0.631049780 0.381217690 0.406990460 H12 H 0.719083980 0.557324580 0.555166490 H13 H 0.599942690 0.487839860 0.545892280 H14 H 1.223125630 0.757092930 0.487658160 H15 H 0.987250980 -0.114772410 0.288006420 H16 H 0.949898860 0.042599440 0.241890470 H17 H 0.983945930 0.068591090 0.414442360 H18 H 0.796794310 0.815860100 0.151371390 H19 H 0.831450060 0.621359960 0.156918130 H20 H 0.817891890 0.879865900 0.295332020 N1 N 1.185432650 0.719219170 0.466708620 N2 N 0.634447910 0.481136790 0.518199410 N3 N 0.809423300 0.784209870 0.183612730 N4 N 0.977808450 -0.038618010 0.304419860 O1 O 0.538736670 0.397805590 0.479590020 O2 O 1.274938580 0.715962510 0.410783270 O3 O 0.784238810 0.965770830 0.210580140 O4 O 1.009235680 -0.133666110 0.371997210 #END data_SH1_00654 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.5873 _cell_length_b 14.9567 _cell_length_c 34.9169 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288634700 0.368328260 0.384091980 C2 C 0.185578380 0.330818550 0.392029940 C3 C 0.147166060 0.367050860 0.427356040 C4 C 0.055890980 0.342351880 0.439886120 C5 C -0.001079460 0.280687210 0.417905130 C6 C 0.037098950 0.243946460 0.382320980 C7 C 0.133648120 0.272109410 0.370372220 C8 C 0.304964300 0.429841200 0.418656210 C9 C 0.220267050 0.427690290 0.443658970 C10 C 0.219311710 0.477916960 0.476331070 C11 C 0.302308530 0.532369750 0.485562040 C12 C 0.387813700 0.534870830 0.460533970 C13 C 0.385161160 0.480719710 0.426464910 C14 C 0.367560260 0.295609750 0.380117730 C15 C 0.415285050 0.302084560 0.343244520 C16 C 0.488293700 0.243371360 0.333713340 C17 C 0.517012730 0.175806670 0.360356290 C18 C 0.469313470 0.168888000 0.397522130 C19 C 0.392816500 0.232346000 0.406172890 C20 C 0.296414300 0.417038080 0.345557780 C21 C 0.371717530 0.376437290 0.322081640 C22 C 0.390894580 0.409589720 0.286400870 C23 C 0.336180420 0.484377060 0.272517750 C24 C 0.260281730 0.525587740 0.295984480 C25 C 0.242930650 0.488153910 0.333362490 C26 C 0.207712390 0.597986200 0.282261980 C27 C 0.223926770 0.636153590 0.245147490 C28 C 0.352488960 0.520639790 0.236641130 C29 C 0.497691610 0.103208560 0.423115950 C30 C 0.573645940 0.039470000 0.415017330 C31 C 0.590443520 0.114661020 0.352220820 C32 C -0.018676270 0.184263560 0.361253080 C33 C -0.114887390 0.155452860 0.372682910 C34 C -0.093862670 0.253370610 0.429227760 C35 C 0.467806390 0.587841490 0.469739310 C36 C 0.471791750 0.642172880 0.503511430 C37 C 0.305314100 0.584526900 0.518244740 H1 H 0.025364380 0.368600790 0.466320300 H2 H 0.163313580 0.245406860 0.343907770 H3 H 0.156602820 0.477481680 0.495587160 H4 H 0.448270820 0.481735800 0.407460650 H5 H 0.525291870 0.246810240 0.306202590 H6 H 0.356412290 0.228202220 0.433752410 H7 H 0.447068860 0.380301840 0.268205470 H8 H 0.186617320 0.518026570 0.351265810 H9 H 0.629878420 0.114905890 0.325244350 H10 H 0.462667380 0.097483750 0.450853340 H11 H 0.151065300 0.629150900 0.299496350 H12 H 0.407554860 0.494177310 0.217261030 H13 H 0.312329840 0.617135770 0.197994620 H14 H 0.669820180 0.007284060 0.371629670 H15 H 0.385938210 0.673107900 0.550217420 H16 H 0.244910030 0.586725400 0.538489290 H17 H 0.531814620 0.590184580 0.451307430 H18 H -0.213717370 0.175628360 0.416495390 H19 H -0.128017440 0.277345600 0.455325850 H20 H 0.009048460 0.156525630 0.334728230 N1 N 0.615963290 0.051800010 0.377829960 N2 N 0.299900550 0.591013720 0.224313200 N3 N -0.145820340 0.195267550 0.407984820 N4 N 0.384363490 0.635125070 0.526213840 O1 O 0.182365600 0.699520760 0.230106260 O2 O 0.604653790 -0.020981410 0.435225720 O3 O -0.170482400 0.103486180 0.356525580 O4 O 0.537934990 0.691205640 0.514502160 #END data_SH1_00655 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.9981 _cell_length_b 12.6758 _cell_length_c 18.3175 _cell_angle_alpha 50.9888 _cell_angle_beta 133.274 _cell_angle_gamma 121.7626 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.788691770 0.796060270 0.231460860 C2 C 0.936908310 0.784551650 0.314587740 C3 C 0.958072890 0.661442320 0.341360530 C4 C 1.083559880 0.631061120 0.414278230 C5 C 1.193271430 0.721500750 0.463683680 C6 C 1.172731230 0.845596990 0.437130450 C7 C 1.038612470 0.872941130 0.359817580 C8 C 0.727490360 0.666382510 0.213631830 C9 C 0.829840810 0.589087990 0.279536390 C10 C 0.796889710 0.469312990 0.276063200 C11 C 0.661068930 0.421226580 0.207077680 C12 C 0.557518280 0.498475840 0.140517840 C13 C 0.597428850 0.623997090 0.147132340 C14 C 0.730023100 0.803638050 0.274131360 C15 C 0.674212470 0.928316240 0.198614760 C16 C 0.616496190 0.955725610 0.220891970 C17 C 0.611716630 0.860618480 0.318977890 C18 C 0.667676330 0.734918040 0.395362250 C19 C 0.727370640 0.710854080 0.368109950 C20 C 0.760376700 0.929694730 0.123495980 C21 C 0.692803270 1.005507840 0.106377430 C22 C 0.658059890 1.128297990 0.014689700 C23 C 0.688901520 1.181011880 -0.063823080 C24 C 0.756892370 1.105278640 -0.047145920 C25 C 0.791323340 0.976428930 0.050768250 C26 C 0.786308810 1.157263770 -0.123689580 C27 C 0.752850960 1.285286340 -0.221599870 C28 C 0.656106360 1.304714080 -0.158030660 C29 C 0.662515330 0.643492460 0.490118860 C30 C 0.603540780 0.665676630 0.518633080 C31 C 0.554506000 0.883129630 0.345617540 C32 C 1.279672330 0.932480970 0.485453870 C33 C 1.413827220 0.906984360 0.562564450 C34 C 1.322329410 0.695810980 0.538005650 C35 C 0.426283240 0.450996860 0.073978720 C36 C 0.384662240 0.326337850 0.066317930 C37 C 0.622089320 0.300735060 0.200369420 H1 H 1.102106810 0.539244770 0.435769480 H2 H 1.021400480 0.965015320 0.339023690 H3 H 0.871883740 0.409352450 0.324758780 H4 H 0.521562740 0.682964870 0.098080390 H5 H 0.573867790 1.048636830 0.165515550 H6 H 0.769622950 0.617656870 0.424111040 H7 H 0.607249050 1.187231520 -0.000087250 H8 H 0.842050770 0.918522850 0.064571650 H9 H 0.510447020 0.973985080 0.293476800 H10 H 0.703863350 0.549634190 0.547510730 H11 H 0.836890200 1.101716090 -0.112062890 H12 H 0.605393760 1.367863990 -0.177041680 H13 H 0.661979200 1.442552360 -0.299257670 H14 H 0.509303620 0.809202500 0.457317840 H15 H 0.465930950 0.169570750 0.130367980 H16 H 0.692548450 0.236752440 0.247068440 H17 H 0.348446750 0.507709430 0.024113810 H18 H 1.517856170 0.763059140 0.637584920 H19 H 1.346741690 0.605849000 0.562501960 H20 H 1.265474350 1.025109110 0.466256180 N1 N 0.551395730 0.791877980 0.438454190 N2 N 0.686360520 1.351842150 -0.230485740 N3 N 1.423651640 0.782684020 0.583228480 N4 N 0.493588320 0.257955530 0.134760070 O1 O 0.773637740 1.340992200 -0.294431240 O2 O 0.593346160 0.592807670 0.599408550 O3 O 1.515318060 0.975810240 0.610090580 O4 O 0.272595430 0.274674890 0.010868680 #END data_SH1_00656 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.5819 _cell_length_b 8.8949 _cell_length_c 42.0696 _cell_angle_alpha 90.0 _cell_angle_beta 127.79 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.469159470 1.236213660 0.101154170 C2 C 0.469520460 1.113364740 0.075718330 C3 C 0.436827460 1.163727580 0.034669950 C4 C 0.431567150 1.071246700 0.006778430 C5 C 0.458505560 0.924970450 0.018435410 C6 C 0.491480590 0.873515910 0.059695160 C7 C 0.495723870 0.975235330 0.087924930 C8 C 0.432770140 1.362089700 0.070247740 C9 C 0.414327470 1.316033740 0.031320630 C10 C 0.381269450 1.411737610 -0.000708280 C11 C 0.365134280 1.557096370 0.004538660 C12 C 0.383536360 1.604223380 0.043629200 C13 C 0.418302470 1.499224430 0.076401420 C14 C 0.440708570 1.184618000 0.121231850 C15 C 0.484308190 1.201807740 0.164360080 C16 C 0.468314210 1.162277690 0.188196310 C17 C 0.408414930 1.104077450 0.170250660 C18 C 0.364290090 1.086472660 0.126864430 C19 C 0.383400720 1.129744260 0.103090570 C20 C 0.533650480 1.284754250 0.137420830 C21 C 0.541220590 1.263119500 0.174273370 C22 C 0.595547380 1.299339380 0.210359330 C23 C 0.644626110 1.358502260 0.211397390 C24 C 0.637341030 1.380586810 0.174428690 C25 C 0.579204810 1.340689790 0.137198310 C26 C 0.685167880 1.437942030 0.175771370 C27 C 0.743347010 1.478275370 0.212527440 C28 C 0.700579540 1.397030620 0.247060310 C29 C 0.306397200 1.030007620 0.109790350 C30 C 0.286553360 0.986335940 0.132954690 C31 C 0.389776830 1.062326150 0.192919690 C32 C 0.517392220 0.731632100 0.070667130 C33 C 0.513646120 0.628842520 0.043001660 C34 C 0.454589140 0.826737600 -0.008537050 C35 C 0.367674900 1.745252040 0.048385100 C36 C 0.333100320 1.851257630 0.016131390 C37 C 0.331741960 1.658458310 -0.026820490 H1 H 0.407248520 1.106397330 -0.024243760 H2 H 0.520145920 0.938785210 0.118828550 H3 H 0.366860430 1.379853090 -0.030255470 H4 H 0.432422480 1.532421230 0.105771930 H5 H 0.500216520 1.174083940 0.220665000 H6 H 0.351106920 1.117392010 0.070684600 H7 H 0.602398900 1.284158910 0.238464190 H8 H 0.572935690 1.356408510 0.109326450 H9 H 0.419645010 1.071635390 0.225417330 H10 H 0.273210680 1.016467670 0.077530440 H11 H 0.680223980 1.454813920 0.148431580 H12 H 0.710016030 1.384299780 0.275998700 H13 H 0.786787750 1.480340860 0.273404980 H14 H 0.319879480 0.977594990 0.192070620 H15 H 0.292734140 1.867996140 -0.044160610 H16 H 0.316138820 1.632764740 -0.056935670 H17 H 0.381142190 1.781432600 0.077351510 H18 H 0.477274530 0.618551910 -0.016696360 H19 H 0.430907890 0.855736940 -0.039854430 H20 H 0.542033070 0.692240110 0.101296520 N1 N 0.333140360 1.007905330 0.175234170 N2 N 0.745954390 1.452438210 0.247145390 N3 N 0.480368130 0.689766390 0.003260940 N4 N 0.317211640 1.794476290 -0.021020920 O1 O 0.788552200 1.529496360 0.217357870 O2 O 0.236969400 0.935472560 0.121272810 O3 O 0.534565390 0.501818450 0.049215050 O4 O 0.316555520 1.977894500 0.016768460 #END data_SH1_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 16.513 _cell_length_b 11.279 _cell_length_c 24.3058 _cell_angle_alpha 90.0 _cell_angle_beta 116.6533 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707735640 0.653851500 0.618940210 C2 C 0.767190830 0.761695120 0.650249840 C3 C 0.830679660 0.733216790 0.712875460 C4 C 0.890354990 0.817072960 0.749263440 C5 C 0.889541360 0.932660580 0.725058350 C6 C 0.825837800 0.961964110 0.662069370 C7 C 0.764387570 0.870480460 0.625634190 C8 C 0.744051910 0.560762020 0.670373110 C9 C 0.816515220 0.610176570 0.725196480 C10 C 0.858690860 0.542008230 0.776806210 C11 C 0.830760920 0.421999870 0.776187460 C12 C 0.757878000 0.371662770 0.721176710 C13 C 0.715637990 0.447174010 0.668025950 C14 C 0.606099800 0.678158430 0.594741280 C15 C 0.558976560 0.655466990 0.529350670 C16 C 0.467386600 0.671616640 0.498343960 C17 C 0.418725350 0.710925470 0.530900550 C18 C 0.465699000 0.733933150 0.596716510 C19 C 0.562211920 0.715579330 0.627237150 C20 C 0.713610510 0.614814210 0.560391120 C21 C 0.624809460 0.616683270 0.508316310 C22 C 0.614559440 0.584916670 0.451318200 C23 C 0.691950870 0.549990790 0.443594490 C24 C 0.781537110 0.547891810 0.495793990 C25 C 0.788702640 0.582140800 0.554867530 C26 C 0.856043820 0.513938680 0.487807550 C27 C 0.850249640 0.479575980 0.429385900 C28 C 0.685519050 0.517004250 0.386973780 C29 C 0.417926160 0.771969040 0.627807890 C30 C 0.321886810 0.790738260 0.598225970 C31 C 0.326019510 0.728709980 0.501851980 C32 C 0.825610950 1.074181730 0.639083150 C33 C 0.886233350 1.166363950 0.674639460 C34 C 0.948388140 1.020919540 0.759820250 C35 C 0.731358640 0.255332780 0.721066340 C36 C 0.772579720 0.178842690 0.773506220 C37 C 0.871054010 0.349017820 0.827090780 H1 H 0.938715610 0.797921570 0.796451020 H2 H 0.716405840 0.890727680 0.578556470 H3 H 0.913293670 0.577012280 0.818568690 H4 H 0.661162880 0.411154630 0.626586630 H5 H 0.430403510 0.655199320 0.449232990 H6 H 0.598381690 0.732300680 0.676310900 H7 H 0.548600100 0.585570310 0.411466300 H8 H 0.854976080 0.581099760 0.594322310 H9 H 0.285632400 0.713742370 0.452961720 H10 H 0.452237330 0.789337370 0.676794080 H11 H 0.923021530 0.512071310 0.526354230 H12 H 0.621496520 0.515982960 0.345634620 H13 H 0.754132520 0.460547550 0.339400290 H14 H 0.214076000 0.778532040 0.511980800 H15 H 0.873294200 0.183633740 0.862706960 H16 H 0.925808040 0.379150910 0.869988150 H17 H 0.677186920 0.217006900 0.680364230 H18 H 0.989465110 1.192990990 0.761653950 H19 H 0.998056830 1.006869230 0.807141130 H20 H 0.778478970 1.096908760 0.592264520 N1 N 0.281979090 0.765729660 0.533630230 N2 N 0.759469350 0.484559660 0.381045220 N3 N 0.946114030 1.128883650 0.735861760 N4 N 0.843408390 0.236450540 0.825206470 O1 O 0.910894290 0.448191990 0.416898420 O2 O 0.272891310 0.823925230 0.620774630 O3 O 0.892196480 1.267932840 0.659351380 O4 O 0.754961250 0.075493420 0.778734400 #END data_SH1_00658 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 25.4882 _cell_length_b 8.1669 _cell_length_c 23.3102 _cell_angle_alpha 90.0 _cell_angle_beta 108.0423 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199608180 0.170024140 0.555532380 C2 C 0.156245250 0.303036200 0.552021440 C3 C 0.119687680 0.253406480 0.585411410 C4 C 0.077813820 0.354360230 0.588191680 C5 C 0.070451260 0.508722100 0.557968990 C6 C 0.107085850 0.559497690 0.524278290 C7 C 0.150560430 0.448704650 0.522744250 C8 C 0.183906530 0.039153300 0.594488640 C9 C 0.136627730 0.091827160 0.611418880 C10 C 0.115686050 -0.006856760 0.646334300 C11 C 0.140765790 -0.161868840 0.665914860 C12 C 0.188360920 -0.215698130 0.649050950 C13 C 0.208835850 -0.107218560 0.612208840 C14 C 0.199202550 0.106411820 0.493491420 C15 C 0.252722310 0.129229090 0.485505250 C16 C 0.261474760 0.080801040 0.433121530 C17 C 0.217516040 0.007714530 0.386486130 C18 C 0.163540720 -0.015650090 0.394206730 C19 C 0.156448900 0.037473300 0.450227790 C20 C 0.259078820 0.231541160 0.582128190 C21 C 0.289386170 0.205855670 0.539779720 C22 C 0.343439940 0.252110550 0.554454440 C23 C 0.369680910 0.325777950 0.611733610 C24 C 0.339439190 0.352011870 0.654586220 C25 C 0.282591300 0.301096090 0.636955860 C26 C 0.365244090 0.423481360 0.709936740 C27 C 0.421772400 0.474951600 0.728276320 C28 C 0.424270740 0.374962820 0.628935110 C29 C 0.121250200 -0.086570750 0.348759590 C30 C 0.127522400 -0.140184470 0.292707530 C31 C 0.224065480 -0.043585840 0.332576060 C32 C 0.099588960 0.709241450 0.495165810 C33 C 0.056565320 0.821111530 0.496179050 C34 C 0.028772100 0.615685790 0.559269150 C35 C 0.212341660 -0.366049340 0.668260040 C36 C 0.192548900 -0.475652200 0.704937090 C37 C 0.121291530 -0.266632210 0.701303040 H1 H 0.049794050 0.319945660 0.612968240 H2 H 0.178281710 0.484522650 0.497840970 H3 H 0.080213130 0.029859910 0.659668800 H4 H 0.244298160 -0.145317400 0.599188730 H5 H 0.301286570 0.096582270 0.426004670 H6 H 0.116476020 0.021043530 0.456784740 H7 H 0.367113440 0.234163740 0.523448490 H8 H 0.259390850 0.319678580 0.668339460 H9 H 0.262843930 -0.030941900 0.322989010 H10 H 0.080922750 -0.104526820 0.354051840 H11 H 0.343109110 0.443560210 0.742157970 H12 H 0.449881390 0.360119610 0.599855880 H13 H 0.487903550 0.479642620 0.695327280 H14 H 0.187153510 -0.149178470 0.250137020 H15 H 0.131156820 -0.487723910 0.744983170 H16 H 0.086049400 -0.236458170 0.715957080 H17 H 0.247779220 -0.407276420 0.655961290 H18 H -0.007832910 0.837719170 0.531611550 H19 H -0.000385960 0.587839980 0.583263210 H20 H 0.126624840 0.748209030 0.469969240 N1 N 0.181989230 -0.111972590 0.289483800 N2 N 0.447901270 0.443971180 0.683105120 N3 N 0.022808290 0.760135100 0.530417960 N4 N 0.145700540 -0.411754750 0.719077710 O1 O 0.448710730 0.538911040 0.775623660 O2 O 0.093400460 -0.203869880 0.249669730 O3 O 0.046044720 0.955524290 0.472358900 O4 O 0.210245720 -0.610325880 0.724437100 #END data_SH1_00659 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 34.1863 _cell_length_b 9.3662 _cell_length_c 9.2917 _cell_angle_alpha 90.9411 _cell_angle_beta 53.3011 _cell_angle_gamma 54.3257 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749067220 0.073125450 0.334544090 C2 C 0.800550500 0.020243490 0.105081150 C3 C 0.874696880 -0.176189240 -0.026503140 C4 C 0.929631560 -0.253036520 -0.237559300 C5 C 0.913317390 -0.138260190 -0.326886340 C6 C 0.838819650 0.059550820 -0.195430310 C7 C 0.782928240 0.133690530 0.025963340 C8 C 0.801731780 -0.114073130 0.319931470 C9 C 0.875420010 -0.258443460 0.105052000 C10 C 0.931246880 -0.436921970 0.056539650 C11 C 0.916313080 -0.479648300 0.219106840 C12 C 0.842283820 -0.335062860 0.435732710 C13 C 0.785414250 -0.149267960 0.478595550 C14 C 0.702700840 0.289417340 0.511662100 C15 C 0.626569770 0.422533380 0.663463790 C16 C 0.575508920 0.623032160 0.834896960 C17 C 0.597828900 0.699831500 0.862918910 C18 C 0.674356060 0.566747980 0.710792930 C19 C 0.725991230 0.356787290 0.532901710 C20 C 0.691284480 0.096920090 0.401464310 C21 C 0.619578930 0.304663750 0.595981720 C22 C 0.559878490 0.359533350 0.684036150 C23 C 0.568809620 0.210668400 0.582827110 C24 C 0.640810380 0.001289150 0.387024370 C25 C 0.701936440 -0.048732110 0.300746520 C26 C 0.648854320 -0.141681080 0.290281020 C27 C 0.588682680 -0.094767690 0.373740950 C28 C 0.510316480 0.257754750 0.664886850 C29 C 0.695389680 0.642665970 0.739432150 C30 C 0.644804280 0.851126420 0.915425530 C31 C 0.548500140 0.901337330 1.033460550 C32 C 0.823613790 0.169474980 -0.283525830 C33 C 0.878498820 0.098210840 -0.503465180 C34 C 0.966756570 -0.208627260 -0.539416460 C35 C 0.828415370 -0.377945300 0.591976280 C36 C 0.884288890 -0.561989390 0.552357650 C37 C 0.970697160 -0.657816280 0.178964590 H1 H 0.985771980 -0.400187890 -0.339797100 H2 H 0.727054970 0.280910190 0.126420780 H3 H 0.987068880 -0.547880550 -0.103613900 H4 H 0.729871670 -0.039640690 0.639239370 H5 H 0.517987950 0.726170130 0.951186170 H6 H 0.783299650 0.255294010 0.417817990 H7 H 0.505435330 0.514550880 0.830026580 H8 H 0.756045910 -0.204144400 0.154831090 H9 H 0.490465560 1.011086240 1.154365530 H10 H 0.752206940 0.544897680 0.627149450 H11 H 0.702201150 -0.297927640 0.144506670 H12 H 0.454792480 0.409838830 0.809999190 H13 H 0.477163600 0.150488440 0.627506500 H14 H 0.534526780 1.117264390 1.181237070 H15 H 0.995251240 -0.824919970 0.304149400 H16 H 1.027346070 -0.773933330 0.022284390 H17 H 0.773513720 -0.271368210 0.753707690 H18 H 0.989334020 -0.150128330 -0.775027110 H19 H 1.023664510 -0.354282340 -0.648856830 H20 H 0.768353340 0.316850780 -0.187090780 N1 N 0.571033140 0.969436870 1.055852230 N2 N 0.520315790 0.114642760 0.566293560 N3 N 0.949846230 -0.097404190 -0.619181470 N4 N 0.955077700 -0.694038890 0.334970240 O1 O 0.589192330 -0.207505320 0.302692850 O2 O 0.656960080 0.934671650 0.956779960 O3 O 0.871565330 0.181320810 -0.598167010 O4 O 0.878558120 -0.615880830 0.676742280 #END data_SH1_00660 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 25.198 _cell_length_b 25.198 _cell_length_c 24.4516 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398782380 0.089507410 0.200246940 C2 C 0.403062500 0.034961740 0.172764790 C3 C 0.455255340 0.012755260 0.181422150 C4 C 0.467641980 -0.035873260 0.160287760 C5 C 0.428784210 -0.064497960 0.129684740 C6 C 0.376170250 -0.042399430 0.120806730 C7 C 0.365110070 0.008962980 0.143931560 C8 C 0.454101590 0.096074650 0.225517750 C9 C 0.486507210 0.050175010 0.213727600 C10 C 0.537506030 0.047780300 0.232510090 C11 C 0.558483410 0.090803330 0.263770030 C12 C 0.526101780 0.137128490 0.275796490 C13 C 0.472632800 0.137711040 0.255066150 C14 C 0.384163220 0.134138570 0.160348660 C15 C 0.335960420 0.160166670 0.177800300 C16 C 0.315749240 0.201289360 0.147946430 C17 C 0.342506370 0.218311330 0.099549900 C18 C 0.391041470 0.192305560 0.081736650 C19 C 0.410690760 0.149181300 0.114619010 C20 C 0.353792720 0.092843290 0.242354910 C21 C 0.317362340 0.134878930 0.228014500 C22 C 0.274169760 0.144756450 0.260202830 C23 C 0.265308050 0.113352550 0.307946310 C24 C 0.301804250 0.070978990 0.322637400 C25 C 0.346704480 0.062183270 0.287379430 C26 C 0.292849280 0.040795990 0.368960970 C27 C 0.248393510 0.048954990 0.404537700 C28 C 0.222253940 0.121599370 0.341976990 C29 C 0.416645620 0.209104760 0.034804920 C30 C 0.397694420 0.251937120 0.001556460 C31 C 0.323839350 0.259711310 0.067791420 C32 C 0.338832360 -0.070449420 0.091101920 C33 C 0.349107160 -0.121604170 0.067775770 C34 C 0.439162250 -0.113847560 0.107366150 C35 C 0.546803530 0.178576100 0.306111190 C36 C 0.599912980 0.178710350 0.327081460 C37 C 0.609811100 0.090486790 0.283792570 H1 H 0.506556530 -0.053425880 0.166209510 H2 H 0.326081610 0.026065140 0.137729490 H3 H 0.562662690 0.013753520 0.224216920 H4 H 0.447900910 0.171933650 0.263629120 H5 H 0.279606830 0.221497540 0.160174640 H6 H 0.446834000 0.129312130 0.101963650 H7 H 0.246213920 0.176094950 0.250328830 H8 H 0.374347200 0.030757280 0.297695720 H9 H 0.287997570 0.281315340 0.078002850 H10 H 0.452796130 0.190021610 0.021191480 H11 H 0.319768060 0.009162700 0.380261820 H12 H 0.193085220 0.152276900 0.334152890 H13 H 0.183247890 0.097758610 0.411318710 H14 H 0.335866370 0.305248790 -0.000560070 H15 H 0.666151010 0.130946920 0.327589940 H16 H 0.636692790 0.057612750 0.276786610 H17 H 0.523037900 0.213237010 0.315291160 H18 H 0.409798870 -0.176010250 0.062552270 H19 H 0.477265470 -0.133284880 0.111961850 H20 H 0.299555960 -0.054362180 0.084257740 N1 N 0.349825570 0.274890660 0.022457780 N2 N 0.214893550 0.091444460 0.386627720 N3 N 0.401852660 -0.139884040 0.078752260 N4 N 0.628506130 0.131510950 0.313092230 O1 O 0.236525530 0.024975880 0.446214000 O2 O 0.416807680 0.270078210 -0.040390350 O3 O 0.319461370 -0.149844450 0.041001190 O4 O 0.622311650 0.212786430 0.354115470 #END data_SH1_00661 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.6881 _cell_length_b 10.5957 _cell_length_c 36.1853 _cell_angle_alpha 90.0 _cell_angle_beta 136.3022 _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 0.613920020 0.022242820 0.875448830 C2 C 0.680682100 -0.042959250 0.864249270 C3 C 0.804008700 0.007002250 0.898931040 C4 C 0.879858470 -0.038126810 0.895608620 C5 C 0.836550730 -0.134671010 0.857749770 C6 C 0.712539680 -0.185414330 0.822714050 C7 C 0.636285650 -0.134683750 0.827802250 C8 C 0.712288140 0.114765360 0.920224930 C9 C 0.823365300 0.103576260 0.933209290 C10 C 0.923131190 0.177766260 0.972240560 C11 C 0.916886800 0.266124030 1.000019690 C12 C 0.805397680 0.277909110 0.987166760 C13 C 0.702865780 0.197594890 0.945725280 C14 C 0.493503370 0.087076390 0.826077310 C15 C 0.390971100 0.037198320 0.814862770 C16 C 0.274523400 0.082041970 0.772350010 C17 C 0.254926600 0.178224130 0.739198050 C18 C 0.357680450 0.228881840 0.750243370 C19 C 0.478529150 0.178444870 0.795500790 C20 C 0.569206890 -0.069944490 0.891240420 C21 C 0.437326090 -0.058954390 0.854763200 C22 C 0.378149590 -0.132917980 0.861548510 C23 C 0.447301220 -0.220864110 0.904786960 C24 C 0.580059130 -0.232445500 0.941660040 C25 C 0.638006380 -0.152359970 0.932776230 C26 C 0.646155850 -0.317933650 0.983400200 C27 C 0.590112160 -0.398418650 0.992876700 C28 C 0.392185690 -0.298060480 0.913532970 C29 C 0.337692220 0.322027340 0.717887410 C30 C 0.218114900 0.373376010 0.672678450 C31 C 0.139078360 0.227073580 0.695672460 C32 C 0.671505630 -0.278894860 0.786184480 C33 C 0.746037130 -0.330541860 0.780537760 C34 C 0.909340830 -0.183789660 0.852665670 C35 C 0.800324960 0.363775520 1.014316650 C36 C 0.901400080 0.444487580 1.055667760 C37 C 1.015046190 0.343544460 1.039859850 H1 H 0.972878950 -0.002184200 0.921201230 H2 H 0.543536210 -0.171393770 0.802005650 H3 H 1.007637080 0.171189550 0.982749040 H4 H 0.618957400 0.205074120 0.935597630 H5 H 0.195957410 0.046152970 0.763070420 H6 H 0.556264460 0.215078130 0.804347840 H7 H 0.279181250 -0.126484210 0.834706670 H8 H 0.736942740 -0.159682690 0.959877730 H9 H 0.057370150 0.194882840 0.684520580 H10 H 0.413534860 0.360379490 0.725761650 H11 H 0.744996410 -0.327300940 1.011070310 H12 H 0.293830700 -0.295742030 0.888048750 H13 H 0.418377100 -0.436148080 0.960632500 H14 H 0.038161060 0.352764820 0.633368670 H15 H 1.078946010 0.482161270 1.094459560 H16 H 1.101595110 0.341102580 1.052010450 H17 H 0.717789150 0.373294910 1.005059510 H18 H 0.920151390 -0.310010680 0.813247630 H19 H 1.002840720 -0.151554980 0.877125950 H20 H 0.579372640 -0.317313950 0.759923050 N1 N 0.123337780 0.317538990 0.665172140 N2 N 0.459511110 -0.379962540 0.954530000 N3 N 0.866199770 -0.274582350 0.816697140 N4 N 1.006604700 0.425810790 1.065336740 O1 O 0.638749180 -0.476838920 1.028139750 O2 O 0.189559010 0.455109750 0.641496790 O3 O 0.719871570 -0.412610650 0.749945840 O4 O 0.907476360 0.523241680 1.082168370 #END data_SH1_00662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.1524 _cell_length_b 17.1524 _cell_length_c 17.1524 _cell_angle_alpha 89.4221 _cell_angle_beta 89.4221 _cell_angle_gamma 89.4221 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.043514050 0.456402220 0.249939810 C2 C -0.043426280 0.439375020 0.261857710 C3 C -0.056130160 0.399595440 0.335475540 C4 C -0.129787030 0.378830070 0.357778610 C5 C -0.193905650 0.396645260 0.307996640 C6 C -0.181565540 0.436673530 0.233819200 C7 C -0.102854290 0.457295680 0.213025040 C8 C 0.079093250 0.422097410 0.324608070 C9 C 0.018891760 0.389020320 0.373902190 C10 C 0.037928810 0.355191820 0.443683950 C11 C 0.117458480 0.352769260 0.467481150 C12 C 0.178363650 0.385941160 0.418171740 C13 C 0.155259300 0.420897790 0.345219020 C14 C 0.077793030 0.420811890 0.175266350 C15 C 0.110871810 0.481002090 0.125960290 C16 C 0.144674070 0.461952290 0.056169790 C17 C 0.147083910 0.382418520 0.032384150 C18 C 0.113914050 0.321524410 0.081708040 C19 C 0.078970420 0.344644110 0.154661870 C20 C 0.060577900 0.543335750 0.238022470 C21 C 0.100327930 0.556028180 0.164386620 C22 C 0.121100900 0.629679770 0.142071700 C23 C 0.103307520 0.693804820 0.191851490 C24 C 0.063314160 0.681475890 0.266048370 C25 C 0.042699370 0.602768260 0.286864230 C26 C 0.046349780 0.743988290 0.313818120 C27 C 0.066393150 0.822714230 0.294094650 C28 C 0.122946760 0.769542970 0.172189060 C29 C 0.116561310 0.244676710 0.058123650 C30 C 0.151077210 0.220552120 -0.014261890 C31 C 0.180571490 0.359832830 -0.037614820 C32 C -0.244068070 0.453642360 0.186038810 C33 C -0.322796120 0.433582450 0.205736350 C34 C -0.269645380 0.376991110 0.327635070 C35 C 0.255205740 0.383292180 0.441773750 C36 C 0.279315130 0.348754910 0.514154810 C37 C 0.140028880 0.319268700 0.537478930 H1 H -0.140881440 0.348910080 0.412777890 H2 H -0.092542060 0.487177450 0.157925340 H3 H -0.006189820 0.329934210 0.481773200 H4 H 0.199886950 0.445928010 0.307685150 H5 H 0.169930500 0.506062850 0.018070130 H6 H 0.053932360 0.300025880 0.192202620 H7 H 0.150998040 0.640766560 0.087059010 H8 H 0.012855090 0.592461540 0.341985130 H9 H 0.206654860 0.401292810 -0.077932410 H10 H 0.092048560 0.198907540 0.094401650 H11 H 0.016600120 0.735449210 0.369159440 H12 H 0.152803390 0.784065220 0.118068030 H13 H 0.120069510 0.884046880 0.205270210 H14 H 0.206663450 0.268560690 -0.109888020 H15 H 0.231286520 0.293150150 0.609760120 H16 H 0.098559880 0.293181300 0.577784260 H17 H 0.300983440 0.407810190 0.405510260 H18 H -0.384140560 0.379856220 0.294524140 H19 H -0.284174750 0.347108170 0.381739410 H20 H -0.235521920 0.483418750 0.130712700 N1 N 0.182022310 0.284577460 -0.058512610 N2 N 0.105473930 0.828759300 0.220142980 N3 N -0.328853050 0.394470300 0.279671360 N4 N 0.215278950 0.317816460 0.558393610 O1 O 0.054481320 0.882071380 0.331352130 O2 O 0.156737040 0.154954510 -0.040991710 O3 O -0.382145630 0.445499360 0.168467070 O4 O 0.344907150 0.343070100 0.540886320 #END data_SH1_00663 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 25.3181 _cell_length_b 11.222 _cell_length_c 25.7567 _cell_angle_alpha 90.0 _cell_angle_beta 147.3733 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139978270 0.070076640 0.738083480 C2 C 0.136598760 0.137209820 0.683449480 C3 C 0.039692550 0.130028640 0.580881650 C4 C 0.020455010 0.184011480 0.518528430 C5 C 0.096524590 0.247350010 0.555302200 C6 C 0.194235020 0.254960390 0.658445740 C7 C 0.210717800 0.196564700 0.721083500 C8 C 0.034661250 0.023796730 0.655763540 C9 C -0.022729030 0.060588910 0.563928630 C10 C -0.119091790 0.028778530 0.480630500 C11 C -0.162543580 -0.040829650 0.484948480 C12 C -0.105235020 -0.078185380 0.577118240 C13 C -0.004031330 -0.042364040 0.662760900 C14 C 0.217085360 -0.029287790 0.803117130 C15 C 0.285439810 -0.009565180 0.901662600 C16 C 0.360468480 -0.087931480 0.971883710 C17 C 0.370816240 -0.189119040 0.947288740 C18 C 0.302293860 -0.209550010 0.848256630 C19 C 0.224534310 -0.124353430 0.776979590 C20 C 0.171579150 0.148616190 0.810008540 C21 C 0.257577050 0.099374000 0.905883250 C22 C 0.298183400 0.155611770 0.981322360 C23 C 0.255197940 0.263027950 0.964816510 C24 C 0.168640370 0.313112590 0.868517850 C25 C 0.128675050 0.250442110 0.791504110 C26 C 0.127596100 0.417197990 0.853323150 C27 C 0.166329990 0.480816740 0.929049060 C28 C 0.293240010 0.323651470 1.038484970 C29 C 0.312972460 -0.307835030 0.825209730 C30 C 0.389880660 -0.393568950 0.895141430 C31 C 0.445340780 -0.271284210 1.015415010 C32 C 0.267383260 0.316514720 0.693303760 C33 C 0.252372800 0.375177910 0.632098680 C34 C 0.081160680 0.303625500 0.495515220 C35 C -0.148033530 -0.145576470 0.580493670 C36 C -0.248616790 -0.182074260 0.496051940 C37 C -0.259708620 -0.075534750 0.402948650 H1 H -0.051710530 0.179935460 0.441181870 H2 H 0.283133120 0.201302030 0.798216240 H3 H -0.163784330 0.055279570 0.410745910 H4 H 0.039841820 -0.069409000 0.732140990 H5 H 0.412787940 -0.075133580 1.046435590 H6 H 0.172743110 -0.138133390 0.702751170 H7 H 0.362766040 0.120459180 1.054015480 H8 H 0.064130480 0.286470470 0.719205060 H9 H 0.499617010 -0.263069610 1.090842590 H10 H 0.262368270 -0.323868570 0.751721490 H11 H 0.063172450 0.455225930 0.781932440 H12 H 0.357530510 0.292761470 1.112399170 H13 H 0.279660510 0.468358130 1.075270970 H14 H 0.508125370 -0.425401750 1.040605200 H15 H -0.369896580 -0.166044540 0.348716840 H16 H -0.307760350 -0.051701360 0.331328470 H17 H -0.106030420 -0.173843130 0.648719400 H18 H 0.142169160 0.403535440 0.487770670 H19 H 0.010693910 0.302526030 0.417808110 H20 H 0.340357750 0.322723620 0.769941610 N1 N 0.453310590 -0.365674330 0.990234770 N2 N 0.251300610 0.424533240 1.020881000 N3 N 0.154078000 0.362577080 0.532093240 N4 N -0.298671370 -0.141008490 0.409147840 O1 O 0.136527990 0.572809790 0.924240340 O2 O 0.406468140 -0.483018820 0.883296280 O3 O 0.310966520 0.431720110 0.654542500 O4 O -0.293983870 -0.241163760 0.490263370 #END data_SH1_00664 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.389 _cell_length_b 19.7897 _cell_length_c 8.632 _cell_angle_alpha 90.0 _cell_angle_beta 94.2085 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262416580 0.982981770 0.533046290 C2 C 0.265477160 1.037150550 0.406665740 C3 C 0.309554280 1.092298200 0.461706100 C4 C 0.319553900 1.146216280 0.367123890 C5 C 0.286251450 1.147687180 0.214030970 C6 C 0.241818590 1.092363180 0.157835350 C7 C 0.232981060 1.036736580 0.262008740 C8 C 0.309448280 1.013087610 0.666118490 C9 C 0.336483010 1.077561760 0.620573790 C10 C 0.379756060 1.113270170 0.722279370 C11 C 0.398020990 1.086517620 0.873370160 C12 C 0.371010400 1.021658970 0.920021510 C13 C 0.325613570 0.986041160 0.808598660 C14 C 0.188778340 0.968614900 0.578111600 C15 C 0.172053330 0.898041880 0.554505970 C16 C 0.108647590 0.874244070 0.587546520 C17 C 0.059199120 0.919445050 0.645388190 C18 C 0.075670190 0.990538800 0.669447530 C19 C 0.143171970 1.013079080 0.632848910 C20 C 0.285963010 0.913073260 0.481246050 C21 C 0.231561920 0.864032150 0.495186380 C22 C 0.241681440 0.798211820 0.454927930 C23 C 0.306168840 0.778293860 0.399154290 C24 C 0.361159820 0.827371760 0.384817840 C25 C 0.347907290 0.896067330 0.428769410 C26 C 0.423415550 0.807550290 0.330654250 C27 C 0.437553860 0.739434830 0.286351400 C28 C 0.319217500 0.712392010 0.356738870 C29 C 0.027407390 1.033884980 0.725527390 C30 C -0.040020220 1.012388650 0.762583490 C31 C -0.005722010 0.898107180 0.680777180 C32 C 0.209805100 1.094294430 0.009373260 C33 C 0.217974410 1.149212490 -0.095944480 C34 C 0.294529210 1.200972100 0.113413690 C35 C 0.389030690 0.996205490 1.066622700 C36 C 0.434127800 1.030913740 1.179064990 C37 C 0.441594520 1.120485260 0.980928870 H1 H 0.352406190 1.188271890 0.405689300 H2 H 0.200033030 0.995026970 0.222087810 H3 H 0.400761420 1.161809380 0.690908970 H4 H 0.304968740 0.937597450 0.841350630 H5 H 0.094809340 0.821464540 0.570827990 H6 H 0.156367090 1.065930800 0.650044810 H7 H 0.201650370 0.760402570 0.464319700 H8 H 0.388322750 0.933360450 0.418867590 H9 H -0.022354760 0.846060620 0.666426250 H10 H 0.039147980 1.086888180 0.743859550 H11 H 0.464682050 0.843677520 0.319539460 H12 H 0.281213130 0.672560020 0.363661260 H13 H 0.389472490 0.646693240 0.273794910 H14 H -0.098651720 0.925677100 0.760638340 H15 H 0.489851380 1.119345070 1.200299590 H16 H 0.464068250 1.169075600 0.956056820 H17 H 0.369213530 0.947981310 1.102503960 H18 H 0.268921300 1.240259290 -0.102907310 H19 H 0.326673820 1.244269600 0.145588110 H20 H 0.176633880 1.053379060 -0.033591870 N1 N -0.051216570 0.941743560 0.735033280 N2 N 0.380365140 0.695076630 0.304619010 N3 N 0.262564270 1.201023920 -0.029988060 N4 N 0.457907520 1.094113650 1.122243420 O1 O 0.490150080 0.716238910 0.237341270 O2 O -0.086525630 1.045833880 0.812394290 O3 O 0.192495830 1.156364880 -0.228638600 O4 O 0.453504220 1.013518830 1.310943530 #END data_SH1_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 26.288 _cell_length_b 8.8034 _cell_length_c 34.8787 _cell_angle_alpha 90.0 _cell_angle_beta 63.9692 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.676595520 0.754717380 0.375548830 C2 C 0.676385810 0.631067210 0.406595170 C3 C 0.643912510 0.680344230 0.450163590 C4 C 0.638227850 0.587029010 0.483096520 C5 C 0.664516060 0.440971970 0.474190390 C6 C 0.697262270 0.390603230 0.430419970 C7 C 0.701962030 0.493161790 0.396875490 C8 C 0.640777950 0.879852440 0.406040690 C9 C 0.622105440 0.832679440 0.449824200 C10 C 0.589475560 0.927580620 0.482337180 C11 C 0.574003640 1.073198640 0.472779210 C12 C 0.592641560 1.121449260 0.428788700 C13 C 0.626948030 1.017278570 0.395705820 C14 C 0.736272810 0.807604300 0.344768200 C15 C 0.745699140 0.785674160 0.301096950 C16 C 0.796383010 0.825432690 0.268366280 C17 C 0.839820260 0.888608850 0.277586300 C18 C 0.830634780 0.911020310 0.321462120 C19 C 0.776505200 0.867265890 0.354784210 C20 C 0.652944770 0.700302980 0.344791190 C21 C 0.694675250 0.719964600 0.301110940 C22 C 0.682316850 0.678529200 0.268396430 C23 C 0.628062660 0.615856500 0.277641470 C24 C 0.585849360 0.595735910 0.321525610 C25 C 0.600960740 0.641202010 0.354830400 C26 C 0.533436200 0.534911580 0.330127760 C27 C 0.517631840 0.489000990 0.297415230 C28 C 0.613290170 0.571952740 0.245795620 C29 C 0.872983310 0.972305340 0.330040870 C30 C 0.927115820 1.016511190 0.297310840 C31 C 0.891901440 0.930880200 0.245723720 C32 C 0.722554310 0.248936010 0.422146310 C33 C 0.718352180 0.145328020 0.455101180 C34 C 0.660162080 0.341940450 0.506267890 C35 C 0.577414890 1.262710120 0.419882530 C36 C 0.543307590 1.367905980 0.452371530 C37 C 0.541066420 1.173781940 0.504410940 H1 H 0.614063000 0.621357910 0.516099610 H2 H 0.726216120 0.457519470 0.364037170 H3 H 0.574904190 0.894848460 0.515490020 H4 H 0.641239410 1.051322840 0.362711380 H5 H 0.804526460 0.810109060 0.235291270 H6 H 0.768894970 0.883135820 0.387698170 H7 H 0.712918640 0.692128410 0.235315710 H8 H 0.570011340 0.627050580 0.387749560 H9 H 0.902388060 0.918222620 0.212177090 H10 H 0.866578710 0.989466140 0.362583930 H11 H 0.501715290 0.519455240 0.362676920 H12 H 0.642101100 0.582863920 0.212244350 H13 H 0.551484930 0.481427860 0.231890470 H14 H 0.970015480 1.020680400 0.231783540 H15 H 0.503014420 1.383017110 0.517867750 H16 H 0.525340980 1.147244190 0.538020840 H17 H 0.591063250 1.299724990 0.387252030 H18 H 0.681927190 0.133400820 0.520658470 H19 H 0.636605010 0.370103290 0.539755620 H20 H 0.747016530 0.210345220 0.389684880 N1 N 0.931991220 0.990047150 0.255323400 N2 N 0.561941950 0.513293960 0.255418080 N3 N 0.685339410 0.205206930 0.496962310 N4 N 0.527147010 1.310055250 0.494495160 O1 O 0.472955450 0.434354050 0.301167860 O2 O 0.967411640 1.071325970 0.301042020 O3 O 0.738709410 0.018391210 0.451642220 O4 O 0.527340520 1.494661750 0.448346960 #END data_SH1_00666 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 40.8938 _cell_length_b 14.0463 _cell_length_c 30.4448 _cell_angle_alpha 90.0 _cell_angle_beta 167.2145 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135877010 1.124781190 0.413837290 C2 C 0.069282110 1.042834600 0.353371940 C3 C 0.028309620 1.075574700 0.343011160 C4 C -0.033407080 1.013741160 0.291539450 C5 C -0.057042380 0.916866270 0.248222120 C6 C -0.016088370 0.883404610 0.258335100 C7 C 0.048531140 0.951373030 0.313256110 C8 C 0.128558340 1.207801710 0.436898870 C9 C 0.064597150 1.176590920 0.394144420 C10 C 0.047711490 1.239569390 0.405844050 C11 C 0.093541890 1.336117910 0.460409450 C12 C 0.158007940 1.368042320 0.503653420 C13 C 0.173411160 1.298909500 0.489224500 C14 C 0.292819590 1.104116000 0.602973250 C15 C 0.298734600 1.111104660 0.563406490 C16 C 0.428812050 1.095285880 0.712237040 C17 C 0.558428390 1.071891750 0.906492000 C18 C 0.553312890 1.064738480 0.947419230 C19 C 0.413587700 1.082055260 0.785533140 C20 C 0.052823050 1.144352080 0.262069500 C21 C 0.151775190 1.135739190 0.354657480 C22 C 0.100273980 1.150354730 0.245562760 C23 C -0.051503390 1.174107580 0.040109110 C24 C -0.151744960 1.182901660 -0.054086640 C25 C -0.092013860 1.166812900 0.067347490 C26 C -0.298543890 1.205924700 -0.253174250 C27 C -0.359990670 1.222184560 -0.376395060 C28 C -0.109555740 1.189640940 -0.077337730 C29 C 0.679487790 1.042045280 1.136081050 C30 C 0.819501470 1.024563480 1.299027300 C31 C 0.692972340 1.055186740 1.062621000 C32 C -0.039439980 0.789434840 0.216114290 C33 C -0.103588820 0.720766410 0.161214530 C34 C -0.119057560 0.851232860 0.195388380 C35 C 0.202015080 1.461707920 0.556345940 C36 C 0.187573590 1.531517820 0.571488430 C37 C 0.079059200 1.402862400 0.474553050 H1 H -0.065148710 1.036552820 0.282690540 H2 H 0.079754630 0.927695830 0.321550320 H3 H -0.000018630 1.217918670 0.374465770 H4 H 0.221262910 1.321428590 0.520949200 H5 H 0.436180130 1.100089820 0.686373600 H6 H 0.407668980 1.077028970 0.813278610 H7 H 0.172327060 1.144315690 0.311581820 H8 H -0.165134880 1.173073250 -0.000366100 H9 H 0.706868990 1.058991800 1.045513710 H10 H 0.676876400 1.036548500 1.168117360 H11 H -0.374079450 1.212644120 -0.324724260 H12 H -0.042897570 1.184583890 -0.019499280 H13 H -0.294375540 1.223125160 -0.355158650 H14 H 0.911223130 1.021182440 1.357346730 H15 H 0.112105340 1.541626780 0.536220030 H16 H 0.032250960 1.385312420 0.444984680 H17 H 0.250122630 1.486199780 0.588832960 H18 H -0.185502980 0.712947920 0.116863960 H19 H -0.152838130 0.869957320 0.184177110 H20 H -0.009362380 0.763801260 0.223195520 N1 N 0.813134840 1.033311810 1.243863290 N2 N -0.252792330 1.211879050 -0.270244100 N3 N -0.140007480 0.760536150 0.155444440 N4 N 0.123108460 1.493219970 0.526197850 O1 O -0.486865630 1.242751070 -0.552506340 O2 O 0.937382360 1.004120330 1.470582320 O3 O -0.129292410 0.636577380 0.120937080 O4 O 0.222284850 1.615565930 0.616341730 #END data_SH1_00667 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 27.8361 _cell_length_b 14.5115 _cell_length_c 28.5915 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.887892230 0.571672110 0.811533380 C2 C 0.911512120 0.476191540 0.811038810 C3 C 0.963210770 0.485028040 0.810629770 C4 C 0.991417120 0.408005750 0.810149930 C5 C 0.969525000 0.319018840 0.810051210 C6 C 0.917515020 0.309589570 0.810463010 C7 C 0.889410820 0.392860730 0.810966210 C8 C 0.931622000 0.635966110 0.811361750 C9 C 0.975524890 0.582863100 0.810830680 C10 C 1.018945360 0.626721750 0.810600780 C11 C 1.020629500 0.725065010 0.810893030 C12 C 0.976590180 0.778966560 0.811427260 C13 C 0.931774680 0.729459020 0.811646300 C14 C 0.853841060 0.587756890 0.770160050 C15 C 0.806179870 0.609648360 0.786804560 C16 C 0.770080690 0.626585160 0.755603520 C17 C 0.779750740 0.622526780 0.706600420 C18 C 0.827633510 0.600542410 0.689591190 C19 C 0.864405660 0.583258980 0.723891380 C20 C 0.854590790 0.586751450 0.853578730 C21 C 0.806638430 0.609029410 0.837884740 C22 C 0.771104170 0.625198790 0.869796890 C23 C 0.781647610 0.619935340 0.918598730 C24 C 0.829826560 0.597551980 0.934653920 C25 C 0.865981660 0.581134400 0.899629810 C26 C 0.839652090 0.592619620 0.981998930 C27 C 0.804147300 0.608725970 1.017364850 C28 C 0.747078180 0.635622690 0.952413660 C29 C 0.836615160 0.596796980 0.642059810 C30 C 0.800487050 0.613777460 0.607404780 C31 C 0.744587680 0.639066830 0.673477490 C32 C 0.896678760 0.223082390 0.810358030 C33 C 0.924051190 0.139444410 0.809857430 C34 C 0.996320180 0.238773850 0.809567210 C35 C 0.978624020 0.874179490 0.811710890 C36 C 1.022875960 0.924653230 0.811498220 C37 C 1.063560370 0.773026160 0.810679570 H1 H 1.030329130 0.412776820 0.809835710 H2 H 0.850569900 0.387164780 0.811280800 H3 H 1.052437420 0.588427920 0.810203400 H4 H 0.898564750 0.768510090 0.812042190 H5 H 0.733974580 0.643172600 0.767204860 H6 H 0.900330640 0.566750190 0.711854130 H7 H 0.734796730 0.642058550 0.858914850 H8 H 0.902117620 0.564362710 0.910953790 H9 H 0.707948490 0.655926180 0.683012440 H10 H 0.872127480 0.580502440 0.629033590 H11 H 0.875390070 0.576011000 0.994319110 H12 H 0.710272660 0.652687930 0.943607480 H13 H 0.732460910 0.641778310 1.022610430 H14 H 0.728725680 0.646989460 0.603582730 H15 H 1.095683570 0.900130960 0.810801780 H16 H 1.098066900 0.738460080 0.810279600 H17 H 0.946059230 0.914946300 0.812108460 H18 H 0.994674230 0.097558050 0.809126930 H19 H 1.035248250 0.239339490 0.809240470 H20 H 0.858003890 0.215298360 0.810663410 N1 N 0.754700910 0.634782330 0.627598600 N2 N 0.758005940 0.630193120 0.998083260 N3 N 0.974767720 0.155970240 0.809481990 N4 N 1.064076060 0.865569460 0.810968320 O1 O 0.808621830 0.606302470 1.059860210 O2 O 0.804202110 0.612400830 0.564829270 O3 O 0.909701740 0.059869470 0.809723520 O4 O 1.029034240 1.008014330 0.811705640 #END data_SH1_00668 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 32.192 _cell_length_b 9.3421 _cell_length_c 25.454 _cell_angle_alpha 90.0 _cell_angle_beta 150.6819 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750050700 0.455127730 0.250072070 C2 C 0.764842460 0.545377750 0.216890770 C3 C 0.845819630 0.510380710 0.282899920 C4 C 0.871741820 0.578665750 0.266829180 C5 C 0.818438080 0.684506240 0.184634510 C6 C 0.736851310 0.720285740 0.117881500 C7 C 0.712475560 0.645268630 0.138041370 C8 C 0.831224820 0.364870800 0.342071970 C9 C 0.886465380 0.399843630 0.359547820 C10 C 0.962605360 0.331550220 0.438176690 C11 C 0.987119810 0.225726690 0.502731920 C12 C 0.931849280 0.189969910 0.485605650 C13 C 0.852321220 0.264994760 0.401759860 C14 C 0.735240800 0.545418780 0.283220060 C15 C 0.654245650 0.510473400 0.217176640 C16 C 0.628308580 0.578809410 0.233217690 C17 C 0.681624010 0.684625230 0.315430500 C18 C 0.763229440 0.720347980 0.382218480 C19 C 0.787612790 0.645301000 0.362075250 C20 C 0.668880480 0.364856300 0.158078890 C21 C 0.613609370 0.399912420 0.140545610 C22 C 0.537460150 0.331646140 0.061899930 C23 C 0.512956370 0.225790680 -0.002633390 C24 C 0.568257160 0.189945380 0.014551320 C25 C 0.647804610 0.264917940 0.098431850 C26 C 0.543910770 0.087272100 -0.048409810 C27 C 0.465006820 0.011553570 -0.132252230 C28 C 0.436631780 0.153406800 -0.083332900 C29 C 0.814381280 0.822987210 0.461624890 C30 C 0.791195570 0.898796230 0.482851210 C31 C 0.658571540 0.757077770 0.335186930 C32 C 0.685718500 0.822967810 0.038505930 C33 C 0.708896080 0.898743690 0.017261530 C34 C 0.841489570 0.756942700 0.164873520 C35 C 0.956196450 0.087306540 0.548570990 C36 C 1.035080000 0.011531860 0.632375580 C37 C 1.063427240 0.153296620 0.583400540 H1 H 0.932271830 0.554332580 0.315316540 H2 H 0.651844710 0.670545670 0.089042580 H3 H 1.005240440 0.355861410 0.452917910 H4 H 0.810287410 0.239738820 0.387832280 H5 H 0.567763600 0.554522420 0.184702730 H6 H 0.848251510 0.670544550 0.411086480 H7 H 0.494802330 0.356023400 0.047115300 H8 H 0.689864990 0.239575030 0.112410660 H9 H 0.598943350 0.737265380 0.289335810 H10 H 0.875238060 0.850363830 0.511782920 H11 H 0.584599070 0.059795800 -0.036283360 H12 H 0.391588450 0.173311240 -0.101680900 H13 H 0.359170970 0.001855470 -0.201767020 H14 H 0.692594330 0.908668570 0.426979090 H15 H 1.140877490 0.001722090 0.701817950 H16 H 1.108448850 0.173138750 0.601707640 H17 H 0.915529910 0.059895970 0.536486240 H18 H 0.807479840 0.908548400 0.073098890 H19 H 0.901105340 0.737089700 0.210702150 H20 H 0.624876610 0.850394790 -0.011625850 N1 N 0.709990630 0.856118210 0.413071700 N2 N 0.415201280 0.054335910 -0.142821520 N3 N 0.790086770 0.856020290 0.087015140 N4 N 1.084858280 0.054232670 0.642892710 O1 O 0.436996600 -0.080500230 -0.192498990 O2 O 0.830872590 0.990855690 0.550243840 O3 O 0.669219560 0.990808210 -0.050131830 O4 O 1.063089530 -0.080508280 0.692622260 #END data_SH1_00669 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 45.3905 _cell_length_b 9.4558 _cell_length_c 15.4046 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134975230 0.937976250 0.927901510 C2 C 0.141096800 0.849245240 1.009269730 C3 C 0.120781480 0.886667490 1.077725040 C4 C 0.122366620 0.820059160 1.156272120 C5 C 0.144166690 0.713579450 1.170197880 C6 C 0.164687080 0.675353940 1.101600700 C7 C 0.162095340 0.748652510 1.020049240 C8 C 0.108997430 1.030055560 0.957205530 C9 C 0.101124670 0.997376880 1.045842770 C10 C 0.078422240 1.067552490 1.084995410 C11 C 0.062582650 1.173039720 1.037867370 C12 C 0.070382020 1.206494600 0.948636070 C13 C 0.094472110 1.129566540 0.910362830 C14 C 0.161697360 1.024205000 0.897717930 C15 C 0.169288610 0.987684920 0.809433790 C16 C 0.192556900 1.052391790 0.769621890 C17 C 0.209260470 1.156016170 0.815706290 C18 C 0.201747840 1.193318880 0.904575060 C19 C 0.177040630 1.122086510 0.943579560 C20 C 0.128111530 0.848361420 0.847416320 C21 C 0.148723540 0.880005950 0.778633270 C22 C 0.146583230 0.811664020 0.700764130 C23 C 0.123914940 0.709088100 0.687877220 C24 C 0.103090410 0.676691190 0.756806930 C25 C 0.106287520 0.751627540 0.837607370 C26 C 0.081221220 0.577152070 0.743651080 C27 C 0.077694240 0.501506000 0.663707840 C28 C 0.120728470 0.636740980 0.610422410 C29 C 0.218067620 1.293826840 0.948620470 C30 C 0.242725440 1.365817860 0.910893280 C31 C 0.233014380 1.224824910 0.778603270 C32 C 0.185718390 0.572094150 1.115770350 C33 C 0.188636080 0.498013970 1.196476050 C34 C 0.146770300 0.642791870 1.248380920 C35 C 0.054897170 1.308834190 0.903574340 C36 C 0.030864620 1.386487130 0.940567380 C37 C 0.039424850 1.247313350 1.074264810 H1 H 0.107367070 0.846227730 1.208742930 H2 H 0.177210450 0.721530830 0.968141820 H3 H 0.072072920 1.044978350 1.151497480 H4 H 0.100601420 1.153101900 0.843878350 H5 H 0.198711490 1.026845550 0.703366390 H6 H 0.171115820 1.148537220 1.009812160 H7 H 0.161789550 0.833513800 0.648066510 H8 H 0.090953820 0.728854100 0.889745160 H9 H 0.240153330 1.203629050 0.712747110 H10 H 0.212659280 1.322366980 1.014780680 H11 H 0.065610070 0.552252610 0.794528670 H12 H 0.135254760 0.654190520 0.555631480 H13 H 0.097031090 0.488264170 0.543160450 H14 H 0.265702960 1.371747560 0.795797550 H15 H 0.007978470 1.399891050 1.055584670 H16 H 0.032128980 1.229264980 1.140324520 H17 H 0.060523730 1.334539990 0.837134850 H18 H 0.169237690 0.491765960 1.317152300 H19 H 0.132415510 0.664495780 1.302990850 H20 H 0.201096370 0.542844890 1.065148980 N1 N 0.248335500 1.321879620 0.823481440 N2 N 0.099200000 0.540765860 0.600105960 N3 N 0.167489940 0.543077460 1.259674990 N4 N 0.024909380 1.345989870 1.028405670 O1 O 0.059364510 0.412028440 0.644791180 O2 O 0.258641560 1.455692320 0.943270880 O3 O 0.206215230 0.405633220 1.216301010 O4 O 0.015704460 1.478469150 0.907290390 #END data_SH1_00670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.9184 _cell_length_b 26.7827 _cell_length_c 12.1289 _cell_angle_alpha 90.0 _cell_angle_beta 106.7797 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114020100 0.150756190 0.977761360 C2 C 0.069185840 0.204331410 0.994781410 C3 C 0.033345090 0.231083520 0.886754730 C4 C -0.009604060 0.279689000 0.882404620 C5 C -0.018781090 0.303785480 0.985008490 C6 C 0.017115580 0.277095810 1.094044670 C7 C 0.061761990 0.225952210 1.094022940 C8 C 0.099956540 0.149774810 0.848489960 C9 C 0.052177840 0.197675820 0.797174030 C10 C 0.032493290 0.205003190 0.682142270 C11 C 0.059360120 0.165128710 0.613222560 C12 C 0.107469780 0.116815740 0.664275680 C13 C 0.126588940 0.111016430 0.785833330 C14 C 0.262664170 0.137916010 1.053370060 C15 C 0.258237820 0.095388180 1.125532190 C16 C 0.379735910 0.077609790 1.199977620 C17 C 0.510670290 0.101264890 1.205938490 C18 C 0.515938070 0.144082400 1.133566310 C19 C 0.384997140 0.161367140 1.056602790 C20 C 0.024252960 0.111008200 1.014422160 C21 C 0.112249720 0.078912650 1.101686250 C22 C 0.053369580 0.040777680 1.146673380 C23 C -0.095226680 0.032892070 1.106998040 C24 C -0.184456650 0.065043810 1.019190450 C25 C -0.117263870 0.104680990 0.974562170 C26 C -0.328256880 0.057085360 0.981381720 C27 C -0.397012990 0.017844280 1.024773670 C28 C -0.160406420 -0.005111310 1.149526360 C29 C 0.643301320 0.166714790 1.140008720 C30 C 0.774669890 0.150050910 1.216061250 C31 C 0.636806860 0.084838870 1.279673570 C32 C 0.007878370 0.300784910 1.192910980 C33 C -0.036322890 0.351651120 1.194624150 C34 C -0.061587180 0.352901670 0.985598470 C35 C 0.133170520 0.078446470 0.596751120 C36 C 0.114749840 0.083513090 0.475663000 C37 C 0.041213190 0.170463360 0.496421990 H1 H -0.037116410 0.300605840 0.802350310 H2 H 0.088946140 0.205460250 1.174551950 H3 H -0.003324200 0.240623890 0.641516130 H4 H 0.162417710 0.075247580 0.825397710 H5 H 0.379253580 0.045726530 1.255103080 H6 H 0.386882710 0.193256810 1.001982750 H7 H 0.117144790 0.016146610 1.212293930 H8 H -0.182140150 0.129028040 0.909020440 H9 H 0.642697320 0.053218420 1.336617850 H10 H 0.648382340 0.198603100 1.086515010 H11 H -0.395616930 0.080800160 0.916063820 H12 H -0.102100210 -0.030810160 1.215047120 H13 H -0.347282600 -0.039586940 1.142274000 H14 H 0.850325520 0.095527490 1.337748860 H15 H 0.053720850 0.136551200 0.348186540 H16 H 0.005724730 0.205133900 0.451308000 H17 H 0.169005950 0.042343740 0.633895800 H18 H -0.100699710 0.410618580 1.083044100 H19 H -0.090315860 0.375575260 0.908316970 H20 H 0.034346020 0.281258780 1.274505250 N1 N 0.758438670 0.107807450 1.283479540 N2 N -0.300426850 -0.011660480 1.110632680 N3 N -0.069240220 0.374629590 1.083408510 N4 N 0.067275600 0.132309810 0.433676910 O1 O -0.522164120 0.007326020 0.998103880 O2 O 0.892654370 0.166967460 1.229086350 O3 O -0.048404280 0.376275590 1.276049940 O4 O 0.134013890 0.052497410 0.407897340 #END data_SH1_00671 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 25.0015 _cell_length_b 8.8994 _cell_length_c 25.2749 _cell_angle_alpha 90.0 _cell_angle_beta 66.1063 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.477937850 0.709027850 0.811129360 C2 C 0.537470970 0.760547030 0.808588560 C3 C 0.582345330 0.738659010 0.751095840 C4 C 0.638928400 0.777299810 0.739241860 C5 C 0.653361240 0.839240010 0.783913550 C6 C 0.608427840 0.861599170 0.841880510 C7 C 0.549488370 0.819077450 0.852133720 C8 C 0.493610770 0.655385440 0.748952570 C9 C 0.555487780 0.674274490 0.714577660 C10 C 0.578885760 0.633369740 0.657603550 C11 C 0.541889500 0.572048590 0.632352320 C12 C 0.479571810 0.552707870 0.666683190 C13 C 0.457086120 0.597532580 0.726500160 C14 C 0.449193590 0.586849140 0.856640130 C15 C 0.392396430 0.636177240 0.897492370 C16 C 0.359114280 0.544074010 0.941862550 C17 C 0.380773920 0.399219450 0.947556510 C18 C 0.437896460 0.348808740 0.906600860 C19 C 0.471243590 0.450075470 0.860634330 C20 C 0.431480800 0.833361930 0.830342930 C21 C 0.381551060 0.787127860 0.881391020 C22 C 0.334868190 0.881537050 0.905869240 C23 C 0.335765320 1.025726560 0.880743120 C24 C 0.385866330 1.073025970 0.829365280 C25 C 0.433927280 0.969409830 0.805239140 C26 C 0.386292390 1.212920090 0.805380860 C27 C 0.338883050 1.317549470 0.828777080 C28 C 0.289742520 1.125769130 0.903712710 C29 C 0.458459420 0.208301290 0.912505830 C30 C 0.425911850 0.105989200 0.957962090 C31 C 0.348953890 0.301421080 0.991608390 C32 C 0.622876550 0.921656140 0.884831350 C33 C 0.681276200 0.964629900 0.875450320 C34 C 0.709890140 0.880303370 0.774341630 C35 C 0.444129340 0.493222490 0.641802390 C36 C 0.465709460 0.447975480 0.582359220 C37 C 0.563220750 0.528762230 0.574924770 H1 H 0.673441380 0.761985960 0.696417210 H2 H 0.515403720 0.834951830 0.895101550 H3 H 0.625220100 0.646411960 0.630851290 H4 H 0.410718900 0.583928350 0.752770090 H5 H 0.316313010 0.578467460 0.973120570 H6 H 0.513943320 0.414399700 0.829686600 H7 H 0.296841110 0.849488170 0.944213900 H8 H 0.471660210 1.002757460 0.766921420 H9 H 0.306014590 0.329703790 1.024011720 H10 H 0.500913150 0.169694340 0.882255450 H11 H 0.423365510 1.249220980 0.767144520 H12 H 0.250702240 1.099861460 0.941903170 H13 H 0.257867440 1.333282280 0.896296440 H14 H 0.346807970 0.094892510 1.028321020 H15 H 0.543406190 0.439984380 0.510207010 H16 H 0.609042870 0.539161310 0.546198660 H17 H 0.397692040 0.478358070 0.666971530 H18 H 0.763740250 0.968070420 0.809777920 H19 H 0.746067400 0.867585870 0.732502190 H20 H 0.589766420 0.938764550 0.928119520 N1 N 0.370411270 0.165795610 0.995916440 N2 N 0.291769450 1.260709620 0.879179430 N3 N 0.722216110 0.938305170 0.817176100 N4 N 0.527405660 0.471411140 0.552306720 O1 O 0.334426980 1.443129210 0.811439390 O2 O 0.439515730 -0.019841230 0.967431860 O3 O 0.699070460 1.018353550 0.909797630 O4 O 0.438772890 0.394492170 0.555886910 #END data_SH1_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2514 _cell_length_b 16.2415 _cell_length_c 27.1133 _cell_angle_alpha 90.0 _cell_angle_beta 112.1296 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223247110 0.990057140 0.565906550 C2 C 0.299369050 0.982418170 0.577238870 C3 C 0.311352980 0.989441360 0.528372230 C4 C 0.375990720 0.984345680 0.529391060 C5 C 0.431429600 0.972065150 0.578913790 C6 C 0.419756800 0.964944280 0.628257490 C7 C 0.350719780 0.970741620 0.625035270 C8 C 0.193047960 1.002188950 0.505354880 C9 C 0.246249690 1.001553170 0.484355680 C10 C 0.230448490 1.011425240 0.430990360 C11 C 0.161230550 1.022346540 0.396235100 C12 C 0.107413700 1.023052550 0.417085240 C13 C 0.126731660 1.012392200 0.473598290 C14 C 0.194147950 0.915106850 0.584473370 C15 C 0.163969540 0.940102790 0.621772780 C16 C 0.134918930 0.882703510 0.643380500 C17 C 0.134582830 0.798133700 0.628889470 C18 C 0.164856270 0.772521570 0.591370840 C19 C 0.194811750 0.835376340 0.569745620 C20 C 0.206439210 1.060521990 0.596570190 C21 C 0.171498060 1.029145140 0.629181670 C22 C 0.151750800 1.081763580 0.659945960 C23 C 0.165842330 1.167683470 0.659651820 C24 C 0.200987600 1.199708950 0.626929010 C25 C 0.220709150 1.141721780 0.595235260 C26 C 0.214392070 1.283028820 0.626941990 C27 C 0.195168350 1.341665420 0.658215780 C28 C 0.147037290 1.223696270 0.690007680 C29 C 0.164253540 0.690458940 0.577602970 C30 C 0.134693310 0.627039200 0.598707240 C31 C 0.105885090 0.737466500 0.649515850 C32 C 0.473807520 0.953049060 0.676003780 C33 C 0.542846190 0.947121710 0.679999080 C34 C 0.497855930 0.966442130 0.582273970 C35 C 0.040542010 1.033680600 0.383078990 C36 C 0.020338950 1.044377810 0.326739050 C37 C 0.142344080 1.032607750 0.341916690 H1 H 0.386345120 0.989426000 0.493246360 H2 H 0.341047580 0.965575530 0.661430270 H3 H 0.269460830 1.011183440 0.414221170 H4 H 0.087281190 1.012747090 0.489860790 H5 H 0.111917990 0.899882800 0.671485760 H6 H 0.217633550 0.817421410 0.541709310 H7 H 0.125436350 1.059750130 0.684789740 H8 H 0.246960210 1.164492110 0.570579420 H9 H 0.082221950 0.751001360 0.677693750 H10 H 0.186642860 0.670747760 0.549712540 H11 H 0.240521390 1.307500210 0.602731930 H12 H 0.120681920 1.205257200 0.715532330 H13 H 0.147004820 1.344776790 0.711328090 H14 H 0.085160230 0.614350000 0.650481830 H15 H 0.063457570 1.050228530 0.270421570 H16 H 0.179067620 1.032881490 0.322985640 H17 H 0.000101620 1.034301330 0.398188950 H18 H 0.597520130 0.950825720 0.631493170 H19 H 0.511201490 0.971067000 0.547537430 H20 H 0.465676090 0.947672470 0.712957440 N1 N 0.106290250 0.658378010 0.635173850 N2 N 0.160958260 1.304189370 0.688962850 N3 N 0.549024920 0.954870620 0.629403590 N4 N 0.076831480 1.042767820 0.310160650 O1 O 0.204237360 1.416085070 0.661398790 O2 O 0.131214130 0.553166550 0.589542060 O3 O 0.594267130 0.936750140 0.719644990 O4 O -0.036663390 1.054189140 0.293080460 #END data_SH1_00673 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.3779 _cell_length_b 9.0252 _cell_length_c 39.079 _cell_angle_alpha 90.0 _cell_angle_beta 139.1639 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007064730 0.243355630 0.883786130 C2 C 0.046655950 0.196571070 0.859244730 C3 C -0.063462700 0.217627540 0.803213260 C4 C -0.049610570 0.182717760 0.773512590 C5 C 0.074020540 0.125461340 0.798144620 C6 C 0.185291510 0.103978090 0.854519510 C7 C 0.165596880 0.142475740 0.884043890 C8 C -0.137410640 0.293366780 0.835787140 C9 C -0.176170050 0.276907990 0.788849670 C10 C -0.301571520 0.315247550 0.741402920 C11 C -0.393737310 0.371516560 0.738535490 C12 C -0.355430140 0.388384170 0.785612030 C13 C -0.222174250 0.346394650 0.834627520 C14 C 0.022242130 0.118802950 0.914715870 C15 C 0.111191910 0.164151390 0.968278890 C16 C 0.138788680 0.069408340 1.002813190 C17 C 0.079304350 -0.074233990 0.985660060 C18 C -0.010325820 -0.120636330 0.931808350 C19 C -0.036141810 -0.016714440 0.896977200 C20 C 0.096802920 0.364685370 0.925401030 C21 C 0.156852120 0.314711800 0.974822410 C22 C 0.240871000 0.405994820 1.017443480 C23 C 0.268840990 0.550622880 1.012824650 C24 C 0.208766630 0.601679660 0.963209250 C25 C 0.120948280 0.501282190 0.919491460 C26 C 0.236537420 0.741952140 0.959162120 C27 C 0.323665820 0.843402910 1.002227550 C28 C 0.353111420 0.647576250 1.054670190 C29 C -0.067413560 -0.259991520 0.915598410 C30 C -0.042910050 -0.364913570 0.949687970 C31 C 0.103687550 -0.174556370 1.018922380 C32 C 0.304591940 0.048440070 0.877982020 C33 C 0.326061450 0.009500130 0.849252990 C34 C 0.093566430 0.088268950 0.770004270 C35 C -0.445455320 0.442999310 0.782400060 C36 C -0.578471930 0.485357490 0.733983860 C37 C -0.521877940 0.412028240 0.691574830 H1 H -0.130795700 0.197499270 0.731359340 H2 H 0.247480600 0.127203450 0.926130600 H3 H -0.333141500 0.303950780 0.705572450 H4 H -0.191847020 0.358203910 0.870144510 H5 H 0.205262600 0.100789870 1.043251510 H6 H -0.102723150 -0.049399350 0.856673760 H7 H 0.287246300 0.371105970 1.055001070 H8 H 0.075228660 0.537466890 0.882179080 H9 H 0.169103250 -0.149300450 1.059649370 H10 H -0.134267540 -0.295614010 0.875602480 H11 H 0.192350420 0.781034440 0.922415240 H12 H 0.402150250 0.618761440 1.093049640 H13 H 0.439518060 0.853277620 1.080065000 H14 H 0.064779000 -0.381736080 1.026356380 H15 H -0.700163500 0.494041410 0.655466500 H16 H -0.558824670 0.403142760 0.654606290 H17 H -0.417950960 0.455986720 0.817201000 H18 H 0.224373060 0.007667820 0.773284090 H19 H 0.016149130 0.100673710 0.727878390 H20 H 0.388032690 0.032031820 0.919911090 N1 N 0.046349560 -0.308955790 1.001722880 N2 N 0.377654760 0.782996460 1.049206580 N3 N 0.210938180 0.034614420 0.794202660 N4 N -0.606491690 0.464660660 0.690033930 O1 O 0.355326480 0.968967470 1.003268540 O2 O -0.087316490 -0.490087640 0.939826430 O3 O 0.426288090 -0.040082270 0.865623750 O4 O -0.665943020 0.534521490 0.726434620 #END data_SH1_00674 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.5228 _cell_length_b 11.3224 _cell_length_c 28.4598 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657642670 0.316788960 0.645934820 C2 C 0.641914830 0.408883440 0.614161220 C3 C 0.651540520 0.392055200 0.565935890 C4 C 0.640242830 0.464941040 0.531614370 C5 C 0.618931900 0.557552380 0.543693210 C6 C 0.609138120 0.575019840 0.592155870 C7 C 0.621712490 0.495845020 0.626991350 C8 C 0.677276000 0.245585770 0.610704540 C9 C 0.673191690 0.292057850 0.563818650 C10 C 0.688644280 0.241388510 0.526881600 C11 C 0.708786430 0.142519840 0.534907750 C12 C 0.713011780 0.095268900 0.582001420 C13 C 0.696207980 0.151825320 0.619710920 C14 C 0.677322760 0.371625400 0.685476160 C15 C 0.666151120 0.331538120 0.730690620 C16 C 0.680437940 0.369840640 0.770888750 C17 C 0.706399650 0.449476610 0.767915520 C18 C 0.717773790 0.490194140 0.722530540 C19 C 0.701911220 0.447242020 0.681239970 C20 C 0.634049020 0.241074940 0.673397160 C21 C 0.639652350 0.251600870 0.723294400 C22 C 0.621197240 0.191138140 0.754355290 C23 C 0.596416140 0.117736260 0.737222740 C24 C 0.590637730 0.106708470 0.687050940 C25 C 0.610744470 0.172217870 0.655795740 C26 C 0.566572470 0.035391690 0.670830190 C27 C 0.546321120 -0.030454560 0.701390370 C28 C 0.577019940 0.054595090 0.767061990 C29 C 0.742936120 0.567314390 0.720043750 C30 C 0.759015440 0.611019990 0.760740210 C31 C 0.721738260 0.491046240 0.807444300 C32 C 0.588491370 0.664990010 0.603475490 C33 C 0.575733130 0.744649270 0.569299300 C34 C 0.606771670 0.633896630 0.510397060 C35 C 0.732571850 -0.000521290 0.589388580 C36 C 0.749486320 -0.057957480 0.552308980 C37 C 0.724994620 0.087813130 0.498837190 H1 H 0.647107900 0.454160680 0.495132700 H2 H 0.614669160 0.507535730 0.663314490 H3 H 0.685976300 0.274616460 0.491330740 H4 H 0.699072620 0.117796910 0.655068200 H5 H 0.672497140 0.341056700 0.805277780 H6 H 0.710067010 0.476664590 0.647089730 H7 H 0.624920170 0.197539320 0.791999340 H8 H 0.606785490 0.165061250 0.618263690 H9 H 0.714843990 0.465335910 0.842645960 H10 H 0.751586730 0.598150400 0.686440470 H11 H 0.562072470 0.026569440 0.633557950 H12 H 0.579636880 0.057604050 0.804919360 H13 H 0.539786930 -0.059696370 0.772081960 H14 H 0.757196340 0.595917700 0.832743570 H15 H 0.755569580 -0.044581930 0.480775460 H16 H 0.723237230 0.117155830 0.462688670 H17 H 0.735880330 -0.036372340 0.624300950 H18 H 0.577972990 0.775769990 0.498140400 H19 H 0.612788380 0.627329450 0.473488420 H20 H 0.581051650 0.678750900 0.639436750 N1 N 0.746101990 0.565911410 0.803605550 N2 N 0.553882870 -0.013770480 0.749970790 N3 N 0.586764120 0.720260170 0.522758950 N4 N 0.743784330 -0.005067190 0.507404530 O1 O 0.524489570 -0.095738040 0.691158410 O2 O 0.781319830 0.678850330 0.762823740 O3 O 0.557469560 0.826662030 0.575137330 O4 O 0.767277400 -0.142492440 0.554620400 #END data_SH1_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 18.8979 _cell_length_b 14.3175 _cell_length_c 29.3488 _cell_angle_alpha 90.0 _cell_angle_beta 23.6569 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.960812860 0.869180580 0.637095600 C2 C 0.870919430 0.861828180 0.643439250 C3 C 0.996811200 0.879278890 0.533229280 C4 C 0.944263420 0.876203490 0.519728220 C5 C 0.764677930 0.855702880 0.614966250 C6 C 0.637230460 0.838060170 0.726146280 C7 C 0.699261290 0.842120130 0.735877010 C8 C 1.151462270 0.892693900 0.511503690 C9 C 1.168599480 0.898172850 0.452438970 C10 C 1.328306110 0.918438480 0.339117280 C11 C 1.477653400 0.934102250 0.279663030 C12 C 1.461400910 0.928704710 0.338550640 C13 C 1.290278820 0.907145090 0.457931180 C14 C 0.876106860 0.942333740 0.718332250 C15 C 0.817815750 0.899355090 0.794629950 C16 C 0.738235850 0.952219960 0.874405440 C17 C 0.713181160 1.049904690 0.881817380 C18 C 0.771520560 1.093644480 0.805305460 C19 C 0.854604570 1.034883740 0.722785210 C20 C 0.944727990 0.779850700 0.675123090 C21 C 0.859828870 0.799860350 0.768174410 C22 C 0.832151610 0.729791460 0.815267070 C23 C 0.887501210 0.636965730 0.772044470 C24 C 0.973036960 0.616302220 0.678408120 C25 C 0.999151960 0.692578100 0.631766970 C26 C 1.026109070 0.526156500 0.637198840 C27 C 1.001237800 0.449356470 0.682517920 C28 C 0.862784820 0.563396540 0.816480230 C29 C 0.746629760 1.188308690 0.813197580 C30 C 0.664216250 1.247902170 0.894756670 C31 C 0.633486200 1.106726850 0.960883280 C32 C 0.463617820 0.818279840 0.817826040 C33 C 0.399444950 0.813940420 0.809794280 C34 C 0.704272420 0.851703890 0.606175200 C35 C 1.606877710 0.943987460 0.280166300 C36 C 1.778200230 0.965523160 0.161382500 C37 C 1.642368240 0.954847990 0.165000370 H1 H 1.036233250 0.889049630 0.437847810 H2 H 0.606079680 0.829146190 0.818137790 H3 H 1.344663770 0.922957780 0.292795410 H4 H 1.275657210 0.902833020 0.503248420 H5 H 0.693254760 0.921625490 0.932713930 H6 H 0.898947760 1.066286810 0.665022070 H7 H 0.768679000 0.742990610 0.885219260 H8 H 1.062742150 0.678481400 0.561890530 H9 H 0.586044310 1.080045140 1.021170730 H10 H 0.789574770 1.221551390 0.756654920 H11 H 1.089886930 0.510027440 0.567536520 H12 H 0.800229610 0.572436850 0.886279670 H13 H 0.897506920 0.423292700 0.807227850 H14 H 0.553114910 1.239510330 1.024121610 H15 H 1.900732610 0.984418310 0.027236280 H16 H 1.666456550 0.960267920 0.114493760 H17 H 1.596206720 0.940136840 0.323192640 H18 H 0.491491250 0.829479360 0.689984180 H19 H 0.790048590 0.863906240 0.526657610 H20 H 0.367704470 0.805038680 0.900939280 N1 N 0.611631400 1.198418460 0.965937790 N2 N 0.916159190 0.476760750 0.774154980 N3 N 0.534584800 0.832266560 0.697200930 N4 N 1.780578620 0.969246070 0.111225190 O1 O 1.042326830 0.367484510 0.653248600 O2 O 0.635367990 1.331736330 0.909529690 O3 O 0.250258000 0.797237920 0.884325720 O4 O 1.915116880 0.980273700 0.101361870 #END data_SH1_00676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.6707 _cell_length_b 13.2235 _cell_length_c 20.9273 _cell_angle_alpha 90.0 _cell_angle_beta 109.1644 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199669830 0.699556280 0.717558430 C2 C 0.230416660 0.700220270 0.794254750 C3 C 0.209257500 0.619183660 0.825934230 C4 C 0.230946540 0.605969860 0.894390930 C5 C 0.274517130 0.672578820 0.934276370 C6 C 0.296024500 0.754305180 0.902743100 C7 C 0.271767320 0.764992590 0.830451980 C8 C 0.158696740 0.609494720 0.708829050 C9 C 0.165343780 0.563625130 0.773624920 C10 C 0.132776540 0.481764280 0.777449600 C11 C 0.092269280 0.441987390 0.717172770 C12 C 0.085343930 0.487760260 0.651779520 C13 C 0.120674830 0.573863470 0.650483790 C14 C 0.168829850 0.799216870 0.690593660 C15 C 0.190052170 0.841383670 0.639661410 C16 C 0.168295640 0.930514050 0.608841040 C17 C 0.124583980 0.981520570 0.627245260 C18 C 0.103012180 0.939530400 0.678461100 C19 C 0.127352560 0.845455670 0.709416800 C20 C 0.240751250 0.689298570 0.676567090 C21 C 0.234093660 0.774078880 0.631074110 C22 C 0.266755240 0.780052890 0.589644010 C23 C 0.307381010 0.702203160 0.591614980 C24 C 0.314317020 0.616646640 0.637270720 C25 C 0.278873390 0.613898020 0.679868480 C26 C 0.353793010 0.541665980 0.638784670 C27 C 0.389441590 0.543099470 0.596786070 C28 C 0.341555510 0.704407250 0.550832290 C29 C 0.060667590 0.989535920 0.695907440 C30 C 0.035931610 1.083213520 0.665668100 C31 C 0.101025020 1.071897440 0.597695000 C32 C 0.338224900 0.818394890 0.941838880 C33 C 0.362877670 0.808949280 1.013833190 C34 C 0.297989270 0.662714110 1.003733600 C35 C 0.045992470 0.448638090 0.593710830 C36 C 0.010459540 0.363017630 0.593997130 C37 C 0.058202110 0.359309170 0.718080120 H1 H 0.215783670 0.545688700 0.919410610 H2 H 0.287284920 0.825512170 0.806061020 H3 H 0.136947930 0.445931190 0.825494080 H4 H 0.116098810 0.608987720 0.602169150 H5 H 0.183504420 0.963775440 0.570438360 H6 H 0.111796890 0.813009420 0.747719700 H7 H 0.262578630 0.842938360 0.555021520 H8 H 0.283451210 0.550660860 0.714232320 H9 H 0.114522370 1.108567970 0.559116000 H10 H 0.044310860 0.958928210 0.733960280 H11 H 0.359293520 0.477666550 0.672579400 H12 H 0.339246330 0.765253280 0.515345690 H13 H 0.404286980 0.632370440 0.523705350 H14 H 0.042936370 1.184403930 0.594085270 H15 H -0.004332170 0.262900580 0.661725900 H16 H 0.060510090 0.320547160 0.764524920 H17 H 0.040501990 0.482140670 0.544787360 H18 H 0.355880970 0.718689350 1.090846410 H19 H 0.284529270 0.604000570 1.031394150 H20 H 0.354532890 0.879457470 0.918873220 N1 N 0.059945930 1.118229540 0.615989690 N2 N 0.379426910 0.630136730 0.553753490 N3 N 0.338931030 0.726474600 1.039997920 N4 N 0.020451220 0.323478680 0.660587970 O1 O 0.425500020 0.481625340 0.593773460 O2 O -0.001366340 1.133818910 0.676950120 O3 O 0.400062040 0.860659960 1.053261980 O4 O -0.025484780 0.322192010 0.546307690 #END data_SH1_00677 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.3097 _cell_length_b 27.888 _cell_length_c 14.4614 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812020290 0.112425030 0.567447490 C2 C 0.811307280 0.089288720 0.663651350 C3 C 0.811153470 0.037646170 0.655665360 C4 C 0.810537290 0.009847030 0.733426900 C5 C 0.810043420 0.032107620 0.822340250 C6 C 0.810196670 0.084063640 0.830915710 C7 C 0.810857730 0.111732100 0.746886090 C8 C 0.812255820 0.068481230 0.503681790 C9 C 0.811737480 0.024904920 0.557710970 C10 C 0.811844620 -0.018636100 0.514444120 C11 C 0.812475340 -0.020769600 0.415798820 C12 C 0.812998930 0.022939220 0.360966100 C13 C 0.812855770 0.067898610 0.409877000 C14 C 0.770138800 0.146142630 0.550195530 C15 C 0.786809610 0.193689790 0.527625740 C16 C 0.755195070 0.229495310 0.509613830 C17 C 0.705735270 0.219632450 0.513225150 C18 C 0.688696810 0.171862840 0.535887300 C19 C 0.723443090 0.135401790 0.554298180 C20 C 0.854385030 0.145790570 0.552283840 C21 C 0.838396500 0.193474760 0.528907770 C22 C 0.870521240 0.229016260 0.512482540 C23 C 0.919836520 0.218746370 0.518568540 C24 C 0.936190480 0.170838200 0.542058850 C25 C 0.900924860 0.134663590 0.558703980 C26 C 0.984032410 0.161276470 0.547781710 C27 C 1.019645090 0.196805080 0.531464400 C28 C 0.953885590 0.253336030 0.502667840 C29 C 0.640721320 0.162692530 0.539191630 C30 C 0.605618550 0.198510490 0.521091240 C31 C 0.672182640 0.254496460 0.495602810 C32 C 0.809709430 0.105258900 0.917358890 C33 C 0.809046520 0.078322540 1.001744080 C34 C 0.809406030 0.005731830 0.903311220 C35 C 0.813612050 0.020471090 0.265467660 C36 C 0.813762350 -0.023930260 0.215577670 C37 C 0.812610590 -0.063840800 0.368407330 H1 H 0.810408850 -0.029014100 0.729302330 H2 H 0.810983780 0.150526540 0.751939930 H3 H 0.811464420 -0.051889220 0.553437040 H4 H 0.813238240 0.100866660 0.370129080 H5 H 0.766806340 0.265510300 0.492499620 H6 H 0.711391040 0.099565170 0.571324780 H7 H 0.859426090 0.265125390 0.494804160 H8 H 0.912465850 0.098727280 0.576296710 H9 H 0.681705550 0.291032550 0.478180230 H10 H 0.627669380 0.127262160 0.555983550 H11 H 0.996578270 0.125741320 0.565216720 H12 H 0.944885370 0.289951080 0.484801290 H13 H 1.024734310 0.268226470 0.497138360 H14 H 0.601550400 0.269963450 0.486487760 H15 H 0.813300840 -0.096488770 0.241422000 H16 H 0.812244730 -0.098123700 0.403677160 H17 H 0.814004820 0.052787300 0.224009230 H18 H 0.808482960 0.008024420 1.044973710 H19 H 0.809250970 -0.033126000 0.903406500 H20 H 0.809819960 0.143897210 0.924510630 N1 N 0.625879260 0.244206970 0.499488590 N2 N 1.000038720 0.242668600 0.508887060 N3 N 0.808947920 0.027624920 0.986026230 N4 N 0.813213230 -0.064781350 0.275561660 O1 O 1.062573820 0.192549780 0.534516150 O2 O 0.562632590 0.194609040 0.521991840 O3 O 0.808582020 0.093011260 1.081342210 O4 O 0.814277300 -0.030460600 0.132041100 #END data_SH1_00678 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5709 _cell_length_b 16.6213 _cell_length_c 23.4898 _cell_angle_alpha 90.0 _cell_angle_beta 71.9787 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.866002650 0.260851540 0.958132770 C2 C 0.791508860 0.331031260 0.951494290 C3 C 0.712786480 0.304399840 0.921828400 C4 C 0.638156920 0.357593560 0.911325830 C5 C 0.638503580 0.439411010 0.929801900 C6 C 0.717488080 0.466648480 0.959686150 C7 C 0.794366910 0.408243920 0.969702690 C8 C 0.821413830 0.191309720 0.929089930 C9 C 0.731093040 0.218842570 0.908113000 C10 C 0.679080730 0.166324880 0.880666570 C11 C 0.714473750 0.084319430 0.872889390 C12 C 0.805321220 0.056177000 0.893886980 C13 C 0.857371190 0.113892310 0.922503960 C14 C 0.991173020 0.276897890 0.928670040 C15 C 1.050232710 0.270145110 0.972343730 C16 C 1.163204930 0.282203750 0.955529340 C17 C 1.222299120 0.301449540 0.894703130 C18 C 1.163415020 0.308340940 0.850498640 C19 C 1.044411140 0.295079230 0.870494490 C20 C 0.859901750 0.244184660 1.023286740 C21 C 0.969850250 0.250116580 1.030281390 C22 C 0.983505850 0.237431350 1.085054210 C23 C 0.888688700 0.218346050 1.135167180 C24 C 0.777774380 0.212271740 1.128466210 C25 C 0.767864490 0.226168760 1.069826210 C26 C 0.686501720 0.193764460 1.177293200 C27 C 0.694716470 0.179743100 1.235985840 C28 C 0.897651780 0.204936590 1.191608230 C29 C 1.221446890 0.327000920 0.791705110 C30 C 1.339851840 0.340411560 0.770971750 C31 C 1.336603760 0.314249310 0.875212940 C32 C 0.717124880 0.546021450 0.977390840 C33 C 0.641270560 0.605003960 0.967808240 C34 C 0.564878070 0.495801180 0.920309320 C35 C 0.838940510 -0.023370480 0.886135370 C36 C 0.788162180 -0.081674150 0.857766350 C37 C 0.664828200 0.028590180 0.845432600 H1 H 0.578178000 0.339104670 0.889127260 H2 H 0.853868850 0.427470040 0.991929970 H3 H 0.611034730 0.185494170 0.864510960 H4 H 0.925264310 0.093991570 0.938446770 H5 H 1.209514090 0.277487190 0.987467210 H6 H 0.999100600 0.299972900 0.838154710 H7 H 1.065195210 0.241530440 1.091490040 H8 H 0.685797390 0.221885370 1.063981720 H9 H 1.387085760 0.310333030 0.905073170 H10 H 1.178418770 0.332267500 0.758451870 H11 H 0.603587470 0.189099170 1.172790640 H12 H 0.976992610 0.208226010 1.200667180 H13 H 0.814359050 0.177372920 1.279139110 H14 H 1.473773000 0.341553260 0.803832910 H15 H 0.662994950 -0.088588410 0.818549430 H16 H 0.596622150 0.044298030 0.828441550 H17 H 0.906469970 -0.044932760 0.901598490 H18 H 0.512850150 0.613273680 0.931026860 H19 H 0.503244560 0.480785850 0.898394630 H20 H 0.775556700 0.566913840 0.999668360 N1 N 1.390042730 0.332269130 0.817714800 N2 N 0.807022930 0.187092520 1.237955550 N3 N 0.567083120 0.572376350 0.938161730 N4 N 0.699825290 -0.048181190 0.838720230 O1 O 0.620538410 0.163114250 1.282064760 O2 O 1.399545260 0.357124150 0.720555610 O3 O 0.633277490 0.676214940 0.981391000 O4 O 0.810647270 -0.152954110 0.848515140 #END data_SH1_00679 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 25.2889 _cell_length_b 13.2689 _cell_length_c 14.7435 _cell_angle_alpha 90.0 _cell_angle_beta 44.3777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218843880 0.168935140 0.860656870 C2 C 0.285299600 0.162247130 0.845739640 C3 C 0.326853450 0.255988410 0.795846570 C4 C 0.388568340 0.266408160 0.775094510 C5 C 0.411642710 0.184292170 0.802948210 C6 C 0.370094090 0.089719330 0.853189560 C7 C 0.305484160 0.082588860 0.873362460 C8 C 0.226890480 0.276497330 0.813953190 C9 C 0.291084820 0.325950020 0.776390750 C10 C 0.308603200 0.422811490 0.731604990 C11 C 0.263181320 0.474655520 0.722224030 C12 C 0.198485740 0.425363990 0.759851860 C13 C 0.182431900 0.323277290 0.806398770 C14 C 0.221232820 0.088087540 0.783439830 C15 C 0.153004310 0.028247860 0.869072830 C16 C 0.143387270 -0.048412100 0.820108370 C17 C 0.201030150 -0.068902200 0.684184790 C18 C 0.269848650 -0.008986630 0.597406500 C19 C 0.277232850 0.070898070 0.653825790 C20 C 0.141955080 0.148896530 0.999514680 C21 C 0.104460870 0.065480810 1.001383800 C22 C 0.034864760 0.034820610 1.115900770 C23 C -0.000434730 0.085603750 1.233323470 C24 C 0.036960030 0.169620080 1.232191110 C25 C 0.110218160 0.198995470 1.109035190 C26 C 0.002278190 0.218274260 1.346468150 C27 C -0.070591460 0.190118380 1.469934530 C28 C -0.070790200 0.057746820 1.351928060 C29 C 0.325320670 -0.029456910 0.465918420 C30 C 0.318987050 -0.108629980 0.408005160 C31 C 0.194274930 -0.145517720 0.629392520 C32 C 0.392925220 0.010658320 0.879829200 C33 C 0.457064640 0.016339880 0.860375280 C34 C 0.473651400 0.190665260 0.783778230 C35 C 0.154862800 0.476257690 0.750396320 C36 C 0.169958160 0.577850220 0.704305620 C37 C 0.278309680 0.572711830 0.677578440 H1 H 0.420741890 0.336028610 0.737688980 H2 H 0.273811020 0.012633810 0.910783580 H3 H 0.356516650 0.461640940 0.702776750 H4 H 0.134408380 0.285311140 0.834894860 H5 H 0.092670140 -0.094467430 0.882362140 H6 H 0.328174030 0.116364690 0.590601230 H7 H 0.005514940 -0.027622310 1.119916220 H8 H 0.138949810 0.261502520 1.106319420 H9 H 0.144953220 -0.193849320 0.686750580 H10 H 0.376751640 0.014688760 0.400489960 H11 H 0.029623160 0.280888500 1.346695820 H12 H -0.102675380 -0.003964860 1.361780830 H13 H -0.154196560 0.085941620 1.547319480 H14 H 0.243981280 -0.219380510 0.461892280 H15 H 0.246118100 0.691469170 0.636951250 H16 H 0.325348460 0.615145240 0.647475330 H17 H 0.106590250 0.440261490 0.778147460 H18 H 0.539572210 0.117544660 0.796477270 H19 H 0.507844640 0.258221500 0.746691870 H20 H 0.362396400 -0.060049670 0.917254050 N1 N 0.249402140 -0.163103890 0.501191930 N2 N -0.102654480 0.106861050 1.460871840 N3 N 0.494079640 0.112210860 0.810812120 N4 N 0.234615620 0.619653990 0.669780240 O1 O -0.106481440 0.227246720 1.576370030 O2 O 0.363939270 -0.133495520 0.294079610 O3 O 0.482327580 -0.048058410 0.880305110 O4 O 0.135644620 0.629971290 0.691851280 #END data_SH1_00680 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8353 _cell_length_b 19.8012 _cell_length_c 16.4397 _cell_angle_alpha 90.0 _cell_angle_beta 71.4233 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199001230 1.161215000 0.799146080 C2 C 0.166386780 1.107194360 0.769544090 C3 C 0.156599210 1.128465080 0.691648110 C4 C 0.128110960 1.087653760 0.654075850 C5 C 0.108140640 1.024054360 0.692197850 C6 C 0.117836550 1.002308770 0.770593440 C7 C 0.148072550 1.047150130 0.807632090 C8 C 0.206789080 1.215599400 0.729840160 C9 C 0.181341940 1.194843010 0.667332740 C10 C 0.183426660 1.236044240 0.599716770 C11 C 0.210839460 1.299537750 0.591277980 C12 C 0.236544360 1.320764670 0.653942000 C13 C 0.233188550 1.275527460 0.723990460 C14 C 0.169848730 1.187283090 0.890106580 C15 C 0.203573140 1.176810990 0.944223850 C16 C 0.185320910 1.196466150 1.028225150 C17 C 0.132868720 1.227330750 1.062041910 C18 C 0.098702080 1.238036690 1.007954790 C19 C 0.119808460 1.216423080 0.919916350 C20 C 0.252980570 1.134764220 0.807093490 C21 C 0.254476880 1.144649580 0.893393000 C22 C 0.299119460 1.124564800 0.914591820 C23 C 0.344129850 1.093834690 0.851089190 C24 C 0.342914040 1.083723280 0.764099920 C25 C 0.294941590 1.105776230 0.745037950 C26 C 0.386721840 1.053902640 0.703089660 C27 C 0.434800690 1.031629240 0.720855110 C28 C 0.390323030 1.072538230 0.868994610 C29 C 0.047969850 1.267979000 1.041343870 C30 C 0.026275580 1.289810670 1.128779050 C31 C 0.112365240 1.248209000 1.146545130 C32 C 0.098311500 0.940619580 0.806991110 C33 C 0.068143220 0.895323820 0.771072010 C34 C 0.079070300 0.980756660 0.656937220 C35 C 0.262992820 1.382356380 0.645164290 C36 C 0.266754440 1.428043110 0.575902400 C37 C 0.214200310 1.343218900 0.524148250 H1 H 0.120212010 1.102459860 0.595559530 H2 H 0.155696920 1.031770720 0.866093920 H3 H 0.164641670 1.221629040 0.551897670 H4 H 0.252119180 1.290513730 0.771343230 H5 H 0.209860200 1.189164500 1.070211930 H6 H 0.094895900 1.223993750 0.878625820 H7 H 0.301252890 1.131419370 0.978951510 H8 H 0.293314910 1.098651380 0.680497180 H9 H 0.135032260 1.242214330 1.191348350 H10 H 0.022220860 1.276182470 1.001633510 H11 H 0.386230180 1.046142350 0.638159850 H12 H 0.394708100 1.078080610 0.932052890 H13 H 0.465731600 1.028317530 0.821683720 H14 H 0.048182660 1.292242060 1.238618570 H15 H 0.242510540 1.434326280 0.468430730 H16 H 0.196222810 1.331501060 0.474592270 H17 H 0.282257170 1.398635220 0.691446620 H18 H 0.039509290 0.889825310 0.667912860 H19 H 0.069978880 0.992873770 0.598649210 H20 H 0.105304560 0.923953790 0.865331400 N1 N 0.062878660 1.277108740 1.176639050 N2 N 0.432060390 1.043771510 0.807999950 N3 N 0.060765090 0.921221820 0.694181630 N4 N 0.240255160 1.402642010 0.517802430 O1 O 0.475677330 1.004861350 0.672517240 O2 O -0.017621260 1.316617170 1.165089520 O3 O 0.049041340 0.840030600 0.797341170 O4 O 0.288866330 1.483292410 0.561670330 #END data_SH1_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.8932 _cell_length_b 16.4426 _cell_length_c 89.1947 _cell_angle_alpha 90.0 _cell_angle_beta 14.6523 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278829670 1.039590100 0.393439960 C2 C 0.372269020 1.110859260 0.384190590 C3 C 0.134932330 1.160896330 0.436778200 C4 C 0.171466820 1.228010810 0.438102270 C5 C 0.444896460 1.248296270 0.387326950 C6 C 0.684755120 1.198218390 0.334243120 C7 C 0.635106790 1.128166820 0.335108710 C8 C -0.037181610 1.054276970 0.456919620 C9 C -0.115790890 1.126246280 0.481314050 C10 C -0.389038220 1.150546190 0.537664900 C11 C -0.595678270 1.104476730 0.572165490 C12 C -0.518109300 1.031976050 0.547906850 C13 C -0.227478030 1.008962860 0.488325640 C14 C 0.427808550 1.037049500 0.347686850 C15 C 0.571294340 0.960382090 0.316400760 C16 C 0.718208480 0.945277760 0.273454840 C17 C 0.728894280 1.005574680 0.259758290 C18 C 0.584978950 1.082877170 0.291065750 C19 C 0.433149850 1.095799080 0.335915000 C20 C 0.352475650 0.956176700 0.384955010 C21 C 0.525174250 0.910861880 0.339219770 C22 C 0.615116210 0.834571380 0.324465870 C23 C 0.537554420 0.800055100 0.354450520 C24 C 0.363784710 0.845301480 0.400528750 C25 C 0.274473390 0.925423580 0.414422530 C26 C 0.289899910 0.811311110 0.429287700 C27 C 0.376772940 0.731680950 0.416068150 C28 C 0.622678660 0.723130010 0.341307250 C29 C 0.596648770 1.140855860 0.277460620 C30 C 0.746668930 1.129101310 0.232974320 C31 C 0.874341280 0.993530650 0.216732770 C32 C 0.948677800 1.218412300 0.285308420 C33 C 1.002178120 1.287875600 0.283616580 C34 C 0.493962820 1.315501200 0.386215960 C35 C -0.719887110 0.987792870 0.581698260 C36 C -1.010085400 1.009745120 0.641060880 C37 C -0.875169300 1.126266830 0.629417870 H1 H -0.003355360 1.266587150 0.477054540 H2 H 0.811500070 1.090111280 0.295917120 H3 H -0.453504120 1.204370030 0.557016220 H4 H -0.165744290 0.955068600 0.469497740 H5 H 0.827796680 0.888188520 0.249309360 H6 H 0.324559980 1.153090680 0.359719390 H7 H 0.745002670 0.799279460 0.290276850 H8 H 0.144744610 0.960058960 0.448670980 H9 H 0.987482690 0.937788850 0.191250490 H10 H 0.490258840 1.198587420 0.300501400 H11 H 0.160646930 0.844471740 0.463647330 H12 H 0.752420490 0.685175370 0.307624380 H13 H 0.609930760 0.635791930 0.360304140 H14 H 0.987885810 1.041985630 0.173182270 H15 H -1.269335540 1.098200470 0.702757270 H16 H -0.951497470 1.179349080 0.650987090 H17 H -0.664373480 0.933740280 0.564064220 H18 H 0.787421550 1.382480200 0.337410230 H19 H 0.327602550 1.356139490 0.423777810 H20 H 1.128603230 1.181548330 0.245577480 N1 N 0.880822710 1.051322620 0.204769290 N2 N 0.546604820 0.692179020 0.370222200 N3 N 0.753410440 1.333138610 0.337833010 N4 N -1.065089120 1.081786130 0.660859380 O1 O 0.324868560 0.695673740 0.438361290 O2 O 0.771524230 1.175563600 0.217273230 O3 O 1.224504470 1.311510790 0.243229330 O4 O -1.205321770 0.975666540 0.674846970 #END data_SH1_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 14.4442 _cell_length_b 23.7822 _cell_length_c 23.9468 _cell_angle_alpha 90.0 _cell_angle_beta 30.0403 _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 0.502590580 0.691293510 0.615093220 C2 C 0.671848410 0.689462100 0.488157810 C3 C 0.706682080 0.744449590 0.446570050 C4 C 0.851788030 0.752282510 0.335115390 C5 C 0.968368970 0.705907380 0.260273260 C6 C 0.934161490 0.650443140 0.301525730 C7 C 0.779533960 0.644407880 0.419655300 C8 C 0.444500790 0.753194100 0.641541550 C9 C 0.567477380 0.783475700 0.540490740 C10 C 0.540591120 0.839527440 0.545080810 C11 C 0.390641610 0.867877110 0.650074290 C12 C 0.266305610 0.837672860 0.752126370 C13 C 0.300576710 0.778670660 0.742791870 C14 C 0.349269980 0.650316870 0.677759030 C15 C 0.308341870 0.611905520 0.744211530 C16 C 0.175307730 0.571678640 0.807025440 C17 C 0.077322720 0.567879610 0.806556350 C18 C 0.117761740 0.606398280 0.739883870 C19 C 0.259155670 0.648012060 0.675170370 C20 C 0.544788550 0.672193350 0.652891460 C21 C 0.428069300 0.625299830 0.728981220 C22 C 0.442969520 0.601620170 0.772975710 C23 C 0.574257060 0.623457560 0.743327570 C24 C 0.692192980 0.670646220 0.666798880 C25 C 0.671061930 0.694094080 0.622778250 C26 C 0.818906350 0.691467710 0.638624630 C27 C 0.841933200 0.668686400 0.681567860 C28 C 0.595234410 0.601119130 0.785316240 C29 C 0.022042990 0.602359220 0.740031120 C30 C -0.119087770 0.561229250 0.803874790 C31 C -0.058653780 0.528007290 0.868541480 C32 C 1.047899370 0.605812530 0.228329330 C33 C 1.202400670 0.611003360 0.110526900 C34 C 1.117104050 0.711430250 0.146721810 C35 C 0.121516510 0.865531500 0.853377520 C36 C 0.085225300 0.924221730 0.864318160 C37 C 0.356974260 0.924541800 0.659598590 H1 H 0.880901740 0.793160590 0.301774780 H2 H 0.751920900 0.603352570 0.451921370 H3 H 0.630992370 0.863228900 0.470396440 H4 H 0.209269700 0.755460940 0.818018690 H5 H 0.141962350 0.542322380 0.857648980 H6 H 0.291196210 0.677093190 0.624932230 H7 H 0.356925680 0.566368760 0.830302410 H8 H 0.757829120 0.729307720 0.565595260 H9 H -0.097717030 0.497651290 0.920559620 H10 H 0.051066090 0.630823970 0.690708020 H11 H 0.907348140 0.726575020 0.581738430 H12 H 0.513204910 0.565947550 0.842786970 H13 H 0.734336390 0.605873720 0.787118350 H14 H -0.248009280 0.496058810 0.912176620 H15 H 0.191228430 0.991647190 0.765658040 H16 H 0.442569380 0.950283520 0.587954630 H17 H 0.028174610 0.843443280 0.929826140 H18 H 1.333114980 0.671503750 -0.004804000 H19 H 1.152714220 0.751185850 0.108803990 H20 H 1.023656220 0.564360260 0.258166740 N1 N -0.148627350 0.525399860 0.866524680 N2 N 0.719890800 0.622500570 0.755971320 N3 N 1.224469350 0.667074690 0.078250500 N4 N 0.214877230 0.950133080 0.759456810 O1 O 0.948408910 0.683486970 0.662764750 O2 O -0.212031470 0.553731070 0.810450060 O3 O 1.311546240 0.574850600 0.038427180 O4 O -0.037447560 0.953065020 0.948633950 #END data_SH1_00683 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 38.1868 _cell_length_b 38.1868 _cell_length_c 9.0136 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352290530 0.363985970 -0.297273340 C2 C 0.385038030 0.384179770 -0.248431010 C3 C 0.416018520 0.363154240 -0.271517270 C4 C 0.448212080 0.376189270 -0.235260050 C5 C 0.451019290 0.410616300 -0.174587260 C6 C 0.419953160 0.431930570 -0.151045740 C7 C 0.386656870 0.416989430 -0.191081680 C8 C 0.367879800 0.329186770 -0.350705810 C9 C 0.405512310 0.329481090 -0.334152690 C10 C 0.424724510 0.300911710 -0.375289990 C11 C 0.407413860 0.270865500 -0.434566330 C12 C 0.369546000 0.270380430 -0.451547600 C13 C 0.350508370 0.301135820 -0.406543380 C14 C 0.325220740 0.359557490 -0.172984990 C15 C 0.292045010 0.374490250 -0.216997020 C16 C 0.264149380 0.373386800 -0.122244140 C17 C 0.267995330 0.357424350 0.020082680 C18 C 0.301305940 0.342338770 0.065135630 C19 C 0.329882610 0.344179310 -0.038738360 C20 C 0.331026260 0.383029290 -0.416974270 C21 C 0.295600190 0.388864030 -0.366398080 C22 C 0.272096730 0.405521810 -0.456238680 C23 C 0.282750750 0.417088940 -0.599961630 C24 C 0.318361930 0.411307300 -0.651617390 C25 C 0.342112120 0.393630590 -0.552746400 C26 C 0.328410700 0.422619270 -0.791003340 C27 C 0.305150600 0.440255830 -0.890932600 C28 C 0.260064260 0.434085290 -0.695447760 C29 C 0.304749250 0.326938890 0.203222570 C30 C 0.276614210 0.324862230 0.308075940 C31 C 0.240646750 0.355569570 0.120351540 C32 C 0.422963210 0.465238280 -0.092201900 C33 C 0.455865970 0.480548740 -0.051687760 C34 C 0.482923860 0.425116320 -0.135902720 C35 C 0.353041180 0.241148370 -0.509088020 C36 C 0.371542500 0.210303620 -0.554470660 C37 C 0.425550520 0.241241610 -0.477982110 H1 H 0.471881370 0.360926770 -0.251512950 H2 H 0.363205500 0.432504680 -0.174312580 H3 H 0.453019010 0.300472720 -0.363987730 H4 H 0.322250380 0.301247360 -0.418390520 H5 H 0.238954040 0.384415090 -0.152636180 H6 H 0.354921940 0.333068900 -0.007049030 H7 H 0.245336880 0.410223210 -0.420870630 H8 H 0.368774420 0.389087450 -0.589397120 H9 H 0.214936390 0.366123960 0.096048260 H10 H 0.329426840 0.315632050 0.237834680 H11 H 0.354852520 0.418447570 -0.830520480 H12 H 0.233079350 0.439484060 -0.666096060 H13 H 0.254007740 0.457118880 -0.899248990 H14 H 0.224834960 0.339156460 0.326249250 H15 H 0.422078830 0.191760930 -0.564904450 H16 H 0.453788520 0.239324160 -0.469237720 H17 H 0.324869940 0.240517290 -0.522186740 H18 H 0.508267710 0.467982580 -0.051009880 H19 H 0.507389040 0.411107570 -0.149653250 H20 H 0.400006680 0.481319380 -0.074239930 N1 N 0.245007600 0.340396210 0.253497940 N2 N 0.270798990 0.444686670 -0.830041830 N3 N 0.484790050 0.457570300 -0.079028960 N4 N 0.408586260 0.213348840 -0.533407920 O1 O 0.311050840 0.451341620 -1.015614230 O2 O 0.276593140 0.312003060 0.432201520 O3 O 0.461675510 0.509475750 0.000771190 O4 O 0.359854980 0.183152890 -0.606345340 #END data_SH1_00684 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.184 _cell_length_b 13.2093 _cell_length_c 23.3315 _cell_angle_alpha 90.0 _cell_angle_beta 46.3692 _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 0.147122400 0.942570350 0.243721500 C2 C 0.152725270 0.832375300 0.261747760 C3 C 0.032279560 0.796411520 0.330025510 C4 C 0.016429960 0.699680830 0.356451450 C5 C 0.119371950 0.634598940 0.316267690 C6 C 0.240871100 0.670269630 0.247505380 C7 C 0.252684680 0.772797150 0.222033900 C8 C 0.010625140 0.965685410 0.308994570 C9 C -0.054734240 0.878039280 0.358953250 C10 C -0.178093490 0.882163930 0.421118480 C11 C -0.241758580 0.973377000 0.436314940 C12 C -0.176581880 1.061892700 0.386285280 C13 C -0.046674640 1.053644270 0.321567030 C14 C 0.225860360 1.014549450 0.244207430 C15 C 0.313653830 1.065282410 0.168733180 C16 C 0.393326860 1.133087970 0.156314630 C17 C 0.389230740 1.153405670 0.218233220 C18 C 0.301111540 1.102635730 0.294352750 C19 C 0.219202340 1.031867920 0.304429930 C20 C 0.199297320 0.957648700 0.159923460 C21 C 0.297391530 1.030437450 0.117122030 C22 C 0.356976620 1.055188470 0.040931730 C23 C 0.321764960 1.008772530 0.004020050 C24 C 0.223119520 0.935449410 0.046730850 C25 C 0.163253470 0.911991840 0.126863310 C26 C 0.189751480 0.890930970 0.010424770 C27 C 0.248253330 0.913307290 -0.069260050 C28 C 0.378911650 1.030974950 -0.072932880 C29 C 0.297908970 1.122866820 0.353924440 C30 C 0.378675880 1.193028470 0.344998710 C31 C 0.467646830 1.221303570 0.208928950 C32 C 0.339953820 0.606622910 0.209025460 C33 C 0.329993140 0.504378310 0.233501010 C34 C 0.108628440 0.536044870 0.340441600 C35 C -0.239119300 1.149854190 0.401517380 C36 C -0.368360540 1.159496670 0.465633350 C37 C -0.366527490 0.981786650 0.498387840 H1 H -0.073080340 0.670841110 0.407593810 H2 H 0.342599120 0.800702010 0.170857490 H3 H -0.229304830 0.817389540 0.459522690 H4 H 0.003447880 1.118891400 0.283630730 H5 H 0.460141590 1.172192500 0.100167300 H6 H 0.152876620 0.993282840 0.360799150 H7 H 0.430948300 1.109629790 0.007502140 H8 H 0.089475210 0.857488570 0.159632780 H9 H 0.536115750 1.262494500 0.154239470 H10 H 0.232674790 1.085495520 0.410799610 H11 H 0.116456220 0.836264380 0.041686710 H12 H 0.453233510 1.084663500 -0.109094970 H13 H 0.386275780 1.002852420 -0.162571110 H14 H 0.519540640 1.288800700 0.260864530 H15 H -0.515461090 1.074023110 0.556904180 H16 H -0.422266120 0.919659100 0.538607830 H17 H -0.191478540 1.216163960 0.364643680 H18 H 0.198333390 0.404415280 0.319637280 H19 H 0.021644320 0.503228670 0.391047760 H20 H 0.430771270 0.632419050 0.157789700 N1 N 0.461745600 1.238954360 0.268200640 N2 N 0.343902320 0.986147360 -0.106175560 N3 N 0.207048080 0.476499620 0.301519740 N4 N -0.424059770 1.068533070 0.511295460 O1 O 0.226764990 0.878987100 -0.107177900 O2 O 0.384252230 1.216751900 0.393043650 O3 O 0.410413820 0.441702970 0.204354210 O4 O -0.432855200 1.232761350 0.484655900 #END data_SH1_00685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.0823 _cell_length_b 12.5459 _cell_length_c 24.5744 _cell_angle_alpha 109.2972 _cell_angle_beta 34.6655 _cell_angle_gamma 109.672 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474323780 0.689123430 0.325258930 C2 C 0.368300040 0.649891490 0.308655380 C3 C 0.297758290 0.530049290 0.319835190 C4 C 0.198595460 0.477426920 0.308072100 C5 C 0.165285550 0.541465360 0.284723680 C6 C 0.235844940 0.662114490 0.273362780 C7 C 0.339471540 0.713530840 0.286517220 C8 C 0.456793250 0.578891330 0.347108890 C9 C 0.351933880 0.486574950 0.343387840 C10 C 0.319702990 0.380240010 0.360728780 C11 C 0.390106820 0.361044330 0.382490130 C12 C 0.495763510 0.453548570 0.386360010 C13 C 0.525904470 0.563958260 0.367526680 C14 C 0.686977730 0.741677980 0.239132610 C15 C 0.716136920 0.856380690 0.267775040 C16 C 0.895979050 0.919084410 0.201802210 C17 C 1.054376660 0.870633310 0.104687940 C18 C 1.026121580 0.755237730 0.075338730 C19 C 0.833853170 0.692755930 0.147577170 C20 C 0.385190760 0.786046420 0.406145130 C21 C 0.531340510 0.883550760 0.370041850 C22 C 0.482854020 0.979829260 0.430426080 C23 C 0.287407820 0.983415350 0.529120360 C24 C 0.139535460 0.885608290 0.565969130 C25 C 0.198077910 0.786235970 0.499420980 C26 C -0.049331960 0.889981840 0.661675140 C27 C -0.110326970 0.988104290 0.728969280 C28 C 0.230250030 1.078610980 0.593402440 C29 C 1.180511370 0.709121730 -0.018896340 C30 C 1.372847400 0.769983190 -0.091783530 C31 C 1.239404940 0.930200840 0.034965060 C32 C 0.202817350 0.723343920 0.250734240 C33 C 0.100018780 0.673660230 0.237363910 C34 C 0.065859320 0.492575900 0.271992760 C35 C 0.563310260 0.434041990 0.407509010 C36 C 0.534731090 0.324772210 0.426449540 C37 C 0.361649500 0.255191260 0.400637720 H1 H 0.144108710 0.387518260 0.316075620 H2 H 0.393152620 0.803423010 0.278332350 H3 H 0.241349690 0.309469660 0.358375570 H4 H 0.604403770 0.633963240 0.370092700 H5 H 0.921694530 1.005422990 0.221482640 H6 H 0.810039570 0.606579140 0.127004870 H7 H 0.589908440 1.054207560 0.405092920 H8 H 0.089761990 0.712479240 0.525624360 H9 H 1.273564860 1.016577990 0.050459930 H10 H 1.161042200 0.623310420 -0.041484830 H11 H -0.160500960 0.817657930 0.689830420 H12 H 0.330754190 1.155238730 0.572173050 H13 H 0.004767290 1.149712400 0.732440970 H14 H 1.520774020 0.926745650 -0.106454190 H15 H 0.407996720 0.161759610 0.434117060 H16 H 0.284567650 0.181511870 0.399268160 H17 H 0.642113180 0.502302080 0.410568470 H18 H -0.036338130 0.518362240 0.240854640 H19 H 0.008227980 0.403286610 0.279082890 H20 H 0.254707320 0.813180480 0.242120820 N1 N 1.385726560 0.882491920 -0.055852890 N2 N 0.045354360 1.079620010 0.685863270 N3 N 0.036637850 0.554870130 0.250048580 N4 N 0.429478580 0.239580100 0.420933720 O1 O -0.271729760 1.001649020 0.814445690 O2 O 1.519217190 0.738265650 -0.176621920 O3 O 0.062442560 0.718946840 0.217417400 O4 O 0.587356060 0.297660550 0.445741460 #END data_SH1_00686 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.0322 _cell_length_b 13.3002 _cell_length_c 24.6936 _cell_angle_alpha 90.0 _cell_angle_beta 133.8001 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231369700 0.875144270 0.797402590 C2 C 0.234348010 0.779829320 0.834923400 C3 C 0.291270250 0.769179180 0.909490090 C4 C 0.303389600 0.688979020 0.953010740 C5 C 0.259563180 0.616002280 0.924387950 C6 C 0.202172580 0.626228430 0.849392100 C7 C 0.191605830 0.712076720 0.805805430 C8 C 0.292666240 0.917776070 0.858503210 C9 C 0.326979380 0.853651900 0.923930860 C10 C 0.383218090 0.877824960 0.985293940 C11 C 0.407761190 0.966600830 0.984322110 C12 C 0.373488170 1.031499520 0.918668860 C13 C 0.314463460 1.002690530 0.855478410 C14 C 0.214425690 0.854347540 0.723194870 C15 C 0.162897100 0.909971630 0.662845790 C16 C 0.140208730 0.902304480 0.591565480 C17 C 0.167684570 0.839165760 0.577176860 C18 C 0.219561420 0.782962370 0.637638560 C19 C 0.241731310 0.793624710 0.711717550 C20 C 0.184028330 0.948611470 0.772988790 C21 C 0.144282420 0.967689930 0.693335710 C22 C 0.098591900 1.031336060 0.659725570 C23 C 0.090416050 1.078696120 0.703711020 C24 C 0.130243240 1.059855790 0.783908000 C25 C 0.177687980 0.992206280 0.816613830 C26 C 0.121925240 1.106101350 0.825988190 C27 C 0.074969530 1.173631430 0.794438140 C28 C 0.044928460 1.143743450 0.672630690 C29 C 0.245835310 0.722032850 0.623096770 C30 C 0.224408270 0.710463790 0.549757740 C31 C 0.146607890 0.828611410 0.506150150 C32 C 0.160042630 0.555118190 0.822209540 C33 C 0.169748640 0.469198140 0.864747700 C34 C 0.269441110 0.533376050 0.965973100 C35 C 0.397676640 1.117308520 0.918314440 C36 C 0.456327240 1.147197760 0.980654380 C37 C 0.464429620 0.994679020 1.044833540 H1 H 0.345798410 0.679253770 1.009199740 H2 H 0.149057020 0.720940060 0.749753710 H3 H 0.409907050 0.830922500 1.035130160 H4 H 0.288249730 1.050177630 0.806023680 H5 H 0.101547630 0.943292960 0.545259440 H6 H 0.280380790 0.752272420 0.757503200 H7 H 0.068124720 1.046919030 0.599999850 H8 H 0.207830130 0.977268940 0.876344960 H9 H 0.108212690 0.867669410 0.457853950 H10 H 0.284464860 0.679888210 0.667697940 H11 H 0.151314410 1.092591370 0.885716230 H12 H 0.013211550 1.162062580 0.613384770 H13 H 0.004839340 1.234768100 0.692118230 H14 H 0.157600840 0.761397280 0.442032800 H15 H 0.527939520 1.098593930 1.086946340 H16 H 0.493060080 0.950791680 1.096006390 H17 H 0.372544070 1.166123980 0.869735570 H18 H 0.235023590 0.405603310 0.968479020 H19 H 0.310893650 0.519823480 1.022331670 H20 H 0.117187410 0.562022180 0.766469970 N1 N 0.173340790 0.768686470 0.494236510 N2 N 0.038283120 1.187234400 0.715353330 N3 N 0.227407060 0.465893270 0.937626090 N4 N 0.486388650 1.078610890 1.042373380 O1 O 0.063371400 1.218481880 0.825821380 O2 O 0.243819950 0.659201010 0.530367460 O3 O 0.136106830 0.402049430 0.846721750 O4 O 0.482153050 1.220739110 0.986681700 #END data_SH1_00687 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.801 _cell_length_b 23.9858 _cell_length_c 37.2562 _cell_angle_alpha 90.0 _cell_angle_beta 66.2512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403431460 0.952429260 0.630116690 C2 C 0.426299250 0.889631250 0.631220420 C3 C 0.361673650 0.868383460 0.670541280 C4 C 0.369510730 0.813130070 0.678128530 C5 C 0.441774000 0.776653130 0.647036430 C6 C 0.507068650 0.797740610 0.607387040 C7 C 0.495812820 0.856275290 0.600932450 C8 C 0.318856000 0.964768800 0.673003590 C9 C 0.295875830 0.914391810 0.696126040 C10 C 0.222413010 0.915984400 0.735323970 C11 C 0.168678850 0.967601990 0.753217730 C12 C 0.191397900 1.018473600 0.730130820 C13 C 0.269463980 1.014569100 0.688956070 C14 C 0.522877310 0.986998870 0.614948460 C15 C 0.532356840 1.019164780 0.581065790 C16 C 0.632210160 1.053053780 0.562835120 C17 C 0.726800200 1.056455790 0.577452720 C18 C 0.717881040 1.024206320 0.611542780 C19 C 0.610846010 0.989132540 0.629684410 C20 C 0.345696150 0.968306350 0.601287300 C21 C 0.423864940 1.007717210 0.572699650 C22 C 0.389672120 1.027461350 0.544130340 C23 C 0.276544910 1.008936000 0.542722240 C24 C 0.197398360 0.969277680 0.571396660 C25 C 0.237585240 0.949751280 0.600900810 C26 C 0.088032640 0.951601460 0.569765780 C27 C 0.046517040 0.970561020 0.540626070 C28 C 0.237432910 1.027530910 0.514455340 C29 C 0.809999690 1.027808780 0.625463240 C30 C 0.917185700 1.062471780 0.607800100 C31 C 0.829830860 1.090070680 0.560161580 C32 C 0.576812180 0.762057400 0.577488440 C33 C 0.589115230 0.703695040 0.583345920 C34 C 0.452957740 0.720390480 0.653046250 C35 C 0.138897650 1.068244750 0.747749390 C36 C 0.060979550 1.072948010 0.788675770 C37 C 0.093624930 0.971629130 0.792752580 H1 H 0.321859850 0.796134730 0.707405710 H2 H 0.543860030 0.872740700 0.571549910 H3 H 0.203713210 0.878735830 0.753338750 H4 H 0.287440900 1.052080280 0.671276240 H5 H 0.641526000 1.077637910 0.537337210 H6 H 0.602626620 0.964774600 0.655136800 H7 H 0.446741100 1.057083910 0.522315210 H8 H 0.179735740 0.920168000 0.622531310 H9 H 0.844013370 1.115509080 0.534668370 H10 H 0.804251280 1.003984010 0.650817130 H11 H 0.028455510 0.922093540 0.590965750 H12 H 0.290581580 1.057071840 0.491962100 H13 H 0.102656270 1.023225720 0.493015220 H14 H 0.992550740 1.117191990 0.561687530 H15 H -0.010558140 1.023304960 0.837789470 H16 H 0.071797510 0.935860950 0.812142090 H17 H 0.155218970 1.106346880 0.730831950 H18 H 0.529250990 0.645885440 0.627919200 H19 H 0.407500960 0.701143430 0.681622580 H20 H 0.625768950 0.777325790 0.547873840 N1 N 0.917394120 1.092462750 0.574538620 N2 N 0.130578660 1.009390660 0.513826740 N3 N 0.521577460 0.687042190 0.623250740 N4 N 0.044290130 1.020738360 0.808808040 O1 O -0.047570190 0.957955180 0.536330360 O2 O 1.003771690 1.068937580 0.617443500 O3 O 0.647674740 0.668451550 0.559366950 O4 O 0.009944480 1.114326300 0.807304640 #END data_SH1_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.139 _cell_length_b 16.9287 _cell_length_c 25.2647 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430036400 0.216624070 0.598821170 C2 C 0.383453670 0.149960150 0.603689000 C3 C 0.340959990 0.167310560 0.645507120 C4 C 0.295435250 0.115430330 0.656616250 C5 C 0.290163850 0.044183340 0.626718460 C6 C 0.332764660 0.026325600 0.584569840 C7 C 0.379902930 0.082914630 0.574431210 C8 C 0.409605470 0.273886630 0.642323480 C9 C 0.356971020 0.243197240 0.669162020 C10 C 0.331228170 0.285080670 0.709496340 C11 C 0.356611210 0.359142650 0.724885450 C12 C 0.409582530 0.390401870 0.698054460 C13 C 0.434998860 0.343990860 0.655821550 C14 C 0.495382270 0.188308560 0.605621570 C15 C 0.530590100 0.207742680 0.559264170 C16 C 0.590310190 0.187747540 0.556983430 C17 C 0.617595370 0.147658210 0.600584410 C18 C 0.582442450 0.127910920 0.647373650 C19 C 0.519706710 0.150265990 0.647808670 C20 C 0.431696230 0.254328180 0.543640680 C21 C 0.491592460 0.248166240 0.521310200 C22 C 0.503128910 0.278114940 0.472132980 C23 C 0.455742570 0.315410060 0.443055740 C24 C 0.395347330 0.321830230 0.465276940 C25 C 0.385540360 0.289344230 0.517229690 C26 C 0.349776220 0.358055630 0.436779310 C27 C 0.358671360 0.390721380 0.385031560 C28 C 0.464870710 0.346724730 0.393135450 C29 C 0.609308980 0.089083090 0.689383260 C30 C 0.671664730 0.066356360 0.689670820 C31 C 0.677832930 0.126032600 0.600412450 C32 C 0.327256860 -0.042847670 0.555858860 C33 C 0.280655930 -0.099865410 0.565372810 C34 C 0.244989680 -0.010410070 0.636264110 C35 C 0.433804230 0.462193330 0.713267040 C36 C 0.409142220 0.509210510 0.755197150 C37 C 0.332413900 0.403999120 0.765422910 H1 H 0.262938730 0.127079990 0.687822910 H2 H 0.412082330 0.070589550 0.543145110 H3 H 0.291679560 0.263330970 0.730287040 H4 H 0.474510230 0.366365530 0.635361570 H5 H 0.617741260 0.201667770 0.522619610 H6 H 0.492783680 0.136017630 0.682369170 H7 H 0.547724670 0.274242410 0.454475300 H8 H 0.340786440 0.293598680 0.534436070 H9 H 0.707359770 0.138391730 0.567219550 H10 H 0.583549980 0.074116700 0.724393790 H11 H 0.304665990 0.363142130 0.452954300 H12 H 0.508397230 0.344556580 0.373566800 H13 H 0.426548250 0.404244170 0.330131680 H14 H 0.746472490 0.072741820 0.641520650 H15 H 0.339210680 0.505932860 0.808805690 H16 H 0.293005980 0.385249500 0.787546880 H17 H 0.473222230 0.485989330 0.693557250 H18 H 0.207880620 -0.116610180 0.614782580 H19 H 0.211330640 -0.001908630 0.666881250 H20 H 0.358723010 -0.056704440 0.524405280 N1 N 0.702317860 0.088363970 0.641987720 N2 N 0.419458650 0.381477000 0.366676790 N3 N 0.241113360 -0.076954240 0.607519460 N4 N 0.357225060 0.473475070 0.779062240 O1 O 0.322121160 0.423802210 0.356363740 O2 O 0.700063380 0.032127130 0.724218580 O3 O 0.271402820 -0.162493340 0.542738760 O4 O 0.426549420 0.572970750 0.771953000 #END data_SH1_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 22.3033 _cell_length_b 14.3302 _cell_length_c 22.3843 _cell_angle_alpha 90.0 _cell_angle_beta 78.5188 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316520130 0.967139630 0.176306060 C2 C 0.341153570 0.868158400 0.181457240 C3 C 0.349773670 0.850928600 0.242785750 C4 C 0.371500890 0.766602290 0.257437990 C5 C 0.385588000 0.695861450 0.211876780 C6 C 0.377025760 0.712699720 0.150055590 C7 C 0.354013720 0.802693600 0.136958020 C8 C 0.311997260 1.004585300 0.241237580 C9 C 0.331916500 0.934464910 0.279392370 C10 C 0.331577880 0.953351790 0.339273990 C11 C 0.311464670 1.042559410 0.363804910 C12 C 0.291352360 1.113478020 0.325676970 C13 C 0.292589870 1.090106220 0.262895570 C14 C 0.357550560 1.026625940 0.127682820 C15 C 0.323478210 1.059119700 0.083189430 C16 C 0.351439660 1.113553470 0.035641150 C17 C 0.414350050 1.138032590 0.030248150 C18 C 0.448932140 1.105589370 0.074859060 C19 C 0.417361660 1.048417470 0.124087190 C20 C 0.255375960 0.969165780 0.154839890 C21 C 0.260913690 1.023932090 0.099817300 C22 C 0.211572460 1.034887390 0.072811420 C23 C 0.154691660 0.991975610 0.099246460 C24 C 0.148774990 0.936757150 0.154620310 C25 C 0.202110730 0.927361790 0.181293650 C26 C 0.093479310 0.895485720 0.179842530 C27 C 0.039911830 0.904043170 0.153954310 C28 C 0.103295420 1.000729470 0.073844580 C29 C 0.509837750 1.129705830 0.069214220 C30 C 0.542029760 1.186519560 0.020544400 C31 C 0.444934170 1.192932500 -0.016925800 C32 C 0.390816950 0.643715360 0.106273690 C33 C 0.413760250 0.553745690 0.118446850 C34 C 0.407707410 0.609279960 0.224167910 C35 C 0.271955950 1.199645830 0.349890950 C36 C 0.270405200 1.224179110 0.412247540 C37 C 0.310174330 1.065442210 0.424067550 H1 H 0.378380560 0.751913210 0.303165930 H2 H 0.347336040 0.816498510 0.091100290 H3 H 0.346311500 0.901888050 0.368890700 H4 H 0.277757610 1.142126010 0.233776010 H5 H 0.326865850 1.138851050 0.001615120 H6 H 0.442420390 1.023575290 0.157784380 H7 H 0.214537090 1.075672790 0.031467030 H8 H 0.198552060 0.886444610 0.222601540 H9 H 0.422742210 1.220135020 -0.052159550 H10 H 0.535989000 1.105930550 0.102171520 H11 H 0.088586610 0.854244620 0.221046960 H12 H 0.103571220 1.040552460 0.032634650 H13 H 0.012959870 0.966355990 0.080768830 H14 H 0.526175170 1.255121320 -0.055574090 H15 H 0.290239860 1.166074940 0.490120360 H16 H 0.324344810 1.016898170 0.455702680 H17 H 0.256895140 1.252919200 0.321906210 H18 H 0.436762460 0.480813660 0.189824230 H19 H 0.415464130 0.590732510 0.268948130 H20 H 0.384608750 0.655528220 0.060126160 N1 N 0.504136040 1.214881050 -0.020867610 N2 N 0.050371900 0.959583790 0.099687480 N3 N 0.420580760 0.544035480 0.180416290 N4 N 0.291025310 1.149909100 0.445926940 O1 O -0.010962620 0.870990250 0.172056580 O2 O 0.595350160 1.212082060 0.010962510 O3 O 0.427416620 0.487927960 0.083699630 O4 O 0.254313590 1.297479710 0.438467260 #END data_SH1_00690 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.004 _cell_length_b 25.977 _cell_length_c 35.226 _cell_angle_alpha 90.0 _cell_angle_beta 34.2829 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.504470470 0.663236240 0.576581470 C2 C 0.800666700 0.656629690 0.521324770 C3 C 0.914169330 0.622026160 0.469711040 C4 C 1.177036560 0.610712170 0.415503550 C5 C 1.338261220 0.633241180 0.410232870 C6 C 1.225401830 0.668104670 0.461984310 C7 C 0.947464330 0.678778230 0.518069770 C8 C 0.460970940 0.628710960 0.551009600 C9 C 0.706166540 0.604933240 0.487885580 C10 C 0.712034130 0.572501840 0.456133320 C11 C 0.474984950 0.562308930 0.485660390 C12 C 0.227471460 0.586101600 0.549182560 C13 C 0.231819760 0.619962610 0.580609080 C14 C 0.333078670 0.648227880 0.646899020 C15 C 0.171307270 0.691223790 0.692661250 C16 C 0.002897890 0.686182530 0.758262210 C17 C -0.012096770 0.638290050 0.781205680 C18 C 0.150109740 0.594846950 0.735435730 C19 C 0.324320920 0.602144330 0.666830450 C20 C 0.423219040 0.719385450 0.587084320 C21 C 0.226510040 0.734796710 0.656034120 C22 C 0.126309900 0.783594230 0.676380550 C23 C 0.217050730 0.819137190 0.629191350 C24 C 0.414984440 0.803899280 0.559713710 C25 C 0.514226640 0.752055060 0.540820220 C26 C 0.501531020 0.838625210 0.514415750 C27 C 0.405111420 0.890371910 0.532280490 C28 C 0.122521980 0.868988950 0.647022900 C29 C 0.134051470 0.548631860 0.758172700 C30 C -0.038089620 0.540642740 0.826248700 C31 C -0.179049000 0.631033180 0.847040780 C32 C 1.383294230 0.689710010 0.456394860 C33 C 1.660216150 0.679546520 0.400964770 C34 C 1.605344260 0.623142230 0.356489560 C35 C -0.000973400 0.575973050 0.577342310 C36 C -0.009169170 0.542389810 0.546817570 C37 C 0.469499160 0.529817810 0.455729630 H1 H 1.267081640 0.584840550 0.376057460 H2 H 0.859879930 0.704692220 0.557143920 H3 H 0.893644150 0.554158380 0.408683010 H4 H 0.049086830 0.638050420 0.628004420 H5 H -0.120697040 0.717889700 0.793640010 H6 H 0.446799450 0.570172860 0.631976350 H7 H -0.021581470 0.796122090 0.727879550 H8 H 0.661905560 0.740008700 0.489220030 H9 H -0.306834070 0.661286710 0.884524140 H10 H 0.253904530 0.516058500 0.724520030 H11 H 0.648788300 0.827674970 0.462588170 H12 H -0.025048700 0.883599610 0.697654340 H13 H 0.141153930 0.938056640 0.615075900 H14 H -0.311952180 0.580583640 0.915555270 H15 H 0.241433400 0.497070700 0.462367640 H16 H 0.644603930 0.510461870 0.408401750 H17 H -0.186229860 0.593482160 0.624603280 H18 H 1.947739980 0.637261860 0.313286980 H19 H 1.705757320 0.597649520 0.315687570 H20 H 1.301269400 0.715707420 0.494630550 N1 N -0.189115290 0.585555360 0.867244210 N2 N 0.211461660 0.901612870 0.601577610 N3 N 1.752272910 0.644875100 0.352831330 N4 N 0.243639290 0.520928770 0.484637520 O1 O 0.466467850 0.924158010 0.496864190 O2 O -0.068698350 0.501856580 0.851833280 O3 O 1.818056580 0.696275270 0.390749640 O4 O -0.197733910 0.530657760 0.566866280 #END data_SH1_00691 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.8124 _cell_length_b 8.6095 _cell_length_c 27.1464 _cell_angle_alpha 90.0 _cell_angle_beta 80.7214 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352060040 1.002464760 0.848540910 C2 C 0.372217160 1.059843350 0.797091440 C3 C 0.415165300 1.041362430 0.791808280 C4 C 0.439037820 1.085422560 0.748600290 C5 C 0.421310170 1.149655890 0.708837670 C6 C 0.378106160 1.168598970 0.713886010 C7 C 0.354284650 1.120365870 0.760152070 C8 C 0.388082660 0.949255480 0.872069510 C9 C 0.424880160 0.973636280 0.837718480 C10 C 0.460755270 0.934011720 0.851234670 C11 C 0.461626890 0.868547430 0.899376790 C12 C 0.424711640 0.843673270 0.934146910 C13 C 0.387707100 0.887390800 0.918109390 C14 C 0.326715880 1.127356600 0.879172090 C15 C 0.285773200 1.075198150 0.892499920 C16 C 0.257976080 1.169064600 0.919951100 C17 C 0.269629720 1.318546520 0.935330090 C18 C 0.310783790 1.371818030 0.922057380 C19 C 0.338914480 1.268544030 0.893091860 C20 C 0.321221680 0.873401350 0.845817760 C21 C 0.282408490 0.919694720 0.872074370 C22 C 0.250452680 0.821427790 0.874287320 C23 C 0.255660030 0.673176360 0.850547860 C24 C 0.294635560 0.625788890 0.824054540 C25 C 0.327337000 0.733540670 0.822821660 C26 C 0.299351550 0.481958530 0.801186170 C27 C 0.267167060 0.373191540 0.802007890 C28 C 0.224368880 0.569160010 0.851593450 C29 C 0.321755710 1.516793490 0.937144370 C30 C 0.294187840 1.621173130 0.965977210 C31 C 0.242753650 1.418280040 0.963161440 C32 C 0.361243680 1.230949400 0.675150390 C33 C 0.384458770 1.279611450 0.628840960 C34 C 0.444026850 1.196211070 0.664307200 C35 C 0.425890620 0.780181760 0.980679850 C36 C 0.462421370 0.735967090 0.997299040 C37 C 0.497072770 0.826330260 0.915005830 H1 H 0.471373720 1.072757530 0.743697750 H2 H 0.322012550 1.133613540 0.764584140 H3 H 0.488814890 0.951142090 0.826121290 H4 H 0.359878150 0.869695030 0.943543880 H5 H 0.227033590 1.132623020 0.930444630 H6 H 0.369738060 1.306312690 0.882842510 H7 H 0.220991600 0.853432370 0.893771190 H8 H 0.356622680 0.700177220 0.803240520 H9 H 0.211518400 1.388107240 0.974700810 H10 H 0.352307810 1.557550040 0.927466990 H11 H 0.328232530 0.445558070 0.781370380 H12 H 0.194340450 0.594834230 0.870459170 H13 H 0.207037620 0.355011320 0.829877150 H14 H 0.234660760 1.630563330 0.997495750 H15 H 0.523104780 0.734409070 0.971646350 H16 H 0.525956440 0.840764080 0.891542310 H17 H 0.398588860 0.761187900 1.006838750 H18 H 0.443418660 1.290068520 0.595039160 H19 H 0.476398690 1.186321760 0.657329250 H20 H 0.329121020 1.245541700 0.678523170 N1 N 0.254547440 1.558261540 0.977119390 N2 N 0.230126360 0.430465660 0.828927420 N3 N 0.426548640 1.256280080 0.627529070 N4 N 0.497003480 0.764973850 0.960506140 O1 O 0.267779150 0.243961440 0.783295900 O2 O 0.300407070 1.750912730 0.981289840 O3 O 0.372953500 1.335777920 0.592310140 O4 O 0.467094580 0.679320910 1.037225210 #END data_SH1_00692 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.3561 _cell_length_b 20.521 _cell_length_c 14.9436 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.869633340 0.779397720 0.012857130 C2 C 0.856369820 0.821070910 0.096117260 C3 C 0.903897640 0.806633280 0.165135410 C4 C 0.901059580 0.838449380 0.245334290 C5 C 0.850965230 0.885901470 0.260422740 C6 C 0.802963220 0.900689700 0.191268030 C7 C 0.808089490 0.865827470 0.107963090 C8 C 0.929804630 0.739624850 0.041704000 C9 C 0.948866920 0.756764350 0.131814460 C10 C 1.001591900 0.726966310 0.170841200 C11 C 1.037606080 0.678938270 0.122120540 C12 C 1.018706800 0.661437780 0.031401070 C13 C 0.962793370 0.694244520 -0.006672130 C14 C 0.810920570 0.737009860 -0.014502560 C15 C 0.791276130 0.751755330 -0.105177330 C16 C 0.739648320 0.719402140 -0.143072550 C17 C 0.705364240 0.671076320 -0.092621200 C18 C 0.724861240 0.655973640 -0.001326340 C19 C 0.779559710 0.691436110 0.035511700 C20 C 0.881432840 0.819902540 -0.071886830 C21 C 0.834451650 0.802515120 -0.140314780 C22 C 0.836167920 0.832880870 -0.221625780 C23 C 0.884542500 0.881757120 -0.238449530 C24 C 0.931987240 0.899510770 -0.169901070 C25 C 0.928102930 0.866070150 -0.085381500 C26 C 0.978629160 0.946918870 -0.186884270 C27 C 0.983255990 0.980727350 -0.270562300 C28 C 0.888528050 0.914059540 -0.319488060 C29 C 0.691328700 0.609080760 0.046946600 C30 C 0.636783850 0.573293980 0.011429360 C31 C 0.652791370 0.636839090 -0.127625200 C32 C 0.754643450 0.946726740 0.206574520 C33 C 0.748757430 0.981908160 0.289029910 C34 C 0.845776790 0.919551760 0.340291740 C35 C 1.053924580 0.614863350 -0.015197410 C36 C 1.109692220 0.581697260 0.021572120 C37 C 1.091351960 0.647246160 0.158318000 H1 H 0.936171140 0.828493910 0.298259670 H2 H 0.772717160 0.876221400 0.055616950 H3 H 1.016913800 0.738967190 0.238430640 H4 H 0.947978840 0.681819530 -0.074252450 H5 H 0.723919390 0.729573790 -0.211053260 H6 H 0.794792260 0.680828800 0.103503060 H7 H 0.801435300 0.820710100 -0.274139680 H8 H 0.963089680 0.878667470 -0.033468740 H9 H 0.634956180 0.644933540 -0.195041800 H10 H 0.705446060 0.597467890 0.114941030 H11 H 1.014166530 0.960497150 -0.136324420 H12 H 0.855182870 0.903936210 -0.374281940 H13 H 0.937096470 0.983263020 -0.393021080 H14 H 0.582982820 0.566793380 -0.104808600 H15 H 1.163628040 0.579288720 0.137989820 H16 H 1.108851050 0.657234240 0.225418230 H17 H 1.040268980 0.601481290 -0.082752230 H18 H 0.794714150 0.988351920 0.411361780 H19 H 0.879424590 0.911633510 0.395425460 H20 H 0.718678770 0.958099490 0.155551110 N1 N 0.621441980 0.591631720 -0.078636920 N2 N 0.934541250 0.959845270 -0.333466750 N3 N 0.798145240 0.963935340 0.352651790 N4 N 1.124327440 0.602265230 0.110945140 O1 O 1.022055380 1.023118190 -0.293003030 O2 O 0.603686340 0.531138920 0.047505560 O3 O 0.708451630 1.023313410 0.309966290 O4 O 1.144284330 0.540056780 -0.012990030 #END data_SH1_00693 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 21.1601 _cell_length_b 15.4456 _cell_length_c 21.9434 _cell_angle_alpha 40.997 _cell_angle_beta 140.8922 _cell_angle_gamma 117.2378 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809980110 0.521572730 0.041072710 C2 C 0.833516280 0.364513110 0.134211080 C3 C 0.858457820 0.325647990 0.110659930 C4 C 0.882042550 0.189882040 0.183249060 C5 C 0.881862470 0.087018500 0.282201930 C6 C 0.856840850 0.125361660 0.306462310 C7 C 0.832555800 0.269771580 0.227331090 C8 C 0.824142380 0.568233730 -0.038171630 C9 C 0.852724830 0.450391240 0.005111020 C10 C 0.869229510 0.468752890 -0.052707940 C11 C 0.858084700 0.604741980 -0.155841720 C12 C 0.829335130 0.723837640 -0.199921220 C13 C 0.812806260 0.698953240 -0.135828890 C14 C 0.700238970 0.593566430 -0.052897550 C15 C 0.708729650 0.665341730 -0.028958830 C16 C 0.619915930 0.736728230 -0.102169430 C17 C 0.518993830 0.739912680 -0.202172820 C18 C 0.509838120 0.667924490 -0.226828840 C19 C 0.605782260 0.594214330 -0.146993320 C20 C 0.882036770 0.559946890 0.121185360 C21 C 0.820050950 0.644751230 0.077641820 C22 C 0.868782130 0.690694610 0.136147170 C23 C 0.981010810 0.654430410 0.240277770 C24 C 1.043913310 0.569116880 0.284623230 C25 C 0.988775350 0.523382380 0.219755400 C26 C 1.152559070 0.534579770 0.385567250 C27 C 1.208819120 0.579102780 0.451303010 C28 C 1.034442250 0.698021520 0.302990150 C29 C 0.411714830 0.671676650 -0.323926220 C30 C 0.315374570 0.744455930 -0.404347480 C31 C 0.426543080 0.810537570 -0.279200470 C32 C 0.856878740 0.024924730 0.402523260 C33 C 0.880834910 -0.119272530 0.482235120 C34 C 0.905116890 -0.051857730 0.358534000 C35 C 0.818756890 0.855096880 -0.299875480 C36 C 0.834881260 0.881892800 -0.364823250 C37 C 0.873841660 0.629331570 -0.217808880 H1 H 0.901043490 0.157998160 0.167484400 H2 H 0.813711830 0.300288910 0.244049650 H3 H 0.890765680 0.381957280 -0.022001440 H4 H 0.791316560 0.786529750 -0.167407160 H5 H 0.624157550 0.791487070 -0.086130810 H6 H 0.600488780 0.539910180 -0.163972730 H7 H 0.824024960 0.754515890 0.105264540 H8 H 1.034392090 0.459688270 0.251507700 H9 H 0.425981130 0.866986790 -0.267600040 H10 H 0.404029400 0.618455950 -0.343077160 H11 H 1.200112100 0.471134020 0.419320220 H12 H 0.993909910 0.761842820 0.276331600 H13 H 1.178569800 0.694699450 0.446084010 H14 H 0.265360680 0.863771180 -0.428543930 H15 H 0.874503260 0.775415630 -0.359409170 H16 H 0.895421510 0.546750750 -0.191286880 H17 H 0.797386560 0.944435030 -0.333419990 H18 H 0.921478430 -0.247891130 0.506385460 H19 H 0.924640290 -0.089644420 0.347156690 H20 H 0.838370130 0.052355160 0.421372960 N1 N 0.332670460 0.811786190 -0.372593880 N2 N 1.140086140 0.662323960 0.400691320 N3 N 0.904347420 -0.146401580 0.450931570 N4 N 0.862826230 0.758358230 -0.314554160 O1 O 1.303811880 0.555229720 0.540930140 O2 O 0.224968750 0.754893350 -0.492275050 O3 O 0.883301390 -0.216436060 0.569270350 O4 O 0.827814400 0.992476460 -0.453556730 #END data_SH1_00694 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 28.3408 _cell_length_b 41.5509 _cell_length_c 33.1461 _cell_angle_alpha 90.0 _cell_angle_beta 166.7751 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.059848410 0.345048740 0.232413410 C2 C -0.119792720 0.368132160 0.074585620 C3 C -0.051462890 0.401124450 0.134767390 C4 C -0.187597260 0.425712250 0.015192010 C5 C -0.397158860 0.418602730 -0.169037120 C6 C -0.467041340 0.385455170 -0.230586000 C7 C -0.317563660 0.360430990 -0.099287330 C8 C 0.238034410 0.368382260 0.389128860 C9 C 0.167649490 0.401277700 0.327372450 C10 C 0.302242440 0.426054390 0.445771350 C11 C 0.512231810 0.419236810 0.630332070 C12 C 0.584177230 0.386188140 0.693460080 C13 C 0.436271410 0.360956710 0.563361720 C14 C 0.017859190 0.321758340 0.232407730 C15 C 0.035338580 0.288846200 0.233312260 C16 C 0.003752200 0.264102680 0.233443100 C17 C -0.046453720 0.270971450 0.232705600 C18 C -0.064294560 0.304037280 0.231805400 C19 C -0.029565430 0.329232320 0.231684560 C20 C 0.103248420 0.321922050 0.233487250 C21 C 0.087617940 0.288946380 0.233966740 C22 C 0.120619200 0.264325760 0.234899850 C23 C 0.170467650 0.271384920 0.235374430 C24 C 0.186470390 0.304515030 0.234900450 C25 C 0.150307480 0.329575500 0.233943950 C26 C 0.234808430 0.311086650 0.235343730 C27 C 0.271298230 0.286473500 0.236280340 C28 C 0.205363110 0.247422780 0.236279100 C29 C -0.112973770 0.310424950 0.231109160 C30 C -0.148089340 0.285675870 0.231200900 C31 C -0.079972560 0.246879440 0.232836220 C32 C -0.670340880 0.378834440 -0.409304370 C33 C -0.821300500 0.403411090 -0.541905150 C34 C -0.541481960 0.442529950 -0.295807610 C35 C 0.787873710 0.379850470 0.872487330 C36 C 0.937284580 0.404636750 1.003908310 C37 C 0.655046980 0.443364100 0.755956580 H1 H -0.140151200 0.450695850 0.056988160 H2 H -0.366897200 0.335568150 -0.142745620 H3 H 0.253245880 0.450970810 0.402787460 H4 H 0.487141640 0.336163260 0.607994330 H5 H 0.015952420 0.239174460 0.234106630 H6 H -0.042228160 0.354038250 0.231002140 H7 H 0.109808450 0.239353790 0.235275520 H8 H 0.161598290 0.354426430 0.233599460 H9 H -0.069863200 0.221591890 0.233497660 H10 H -0.126611780 0.334949440 0.230449090 H11 H 0.247095350 0.335660190 0.234993890 H12 H 0.196664520 0.222099480 0.236673670 H13 H 0.277265730 0.237057100 0.237325240 H14 H -0.151290810 0.236241840 0.232227720 H15 H 0.955182000 0.454075490 1.019822500 H16 H 0.614916450 0.468641870 0.720772440 H17 H 0.843000250 0.355339520 0.920860760 H18 H -0.842289230 0.452823250 -0.560174270 H19 H -0.502930330 0.467862530 -0.261829220 H20 H -0.723940730 0.354247920 -0.456510690 N1 N -0.126977240 0.254040100 0.232139380 N2 N 0.251973430 0.254761090 0.236682490 N3 N -0.737619250 0.435144200 -0.468234890 N4 N 0.851630880 0.436251590 0.928728380 O1 O 0.314716860 0.289378610 0.236733640 O2 O -0.191700700 0.288415600 0.230597660 O3 O -1.003683030 0.400461260 -0.702227610 O4 O 1.119821890 0.401941860 1.164353190 #END data_SH1_00695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.2378 _cell_length_b 13.3337 _cell_length_c 14.8901 _cell_angle_alpha 90.0 _cell_angle_beta 77.2512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145033850 0.533633140 0.590958240 C2 C 0.115765550 0.542212080 0.659913400 C3 C 0.098824560 0.622992250 0.633891030 C4 C 0.071877680 0.643773630 0.686183640 C5 C 0.060612710 0.585313360 0.766461690 C6 C 0.077538510 0.503890440 0.793076930 C7 C 0.105798750 0.485035720 0.735665430 C8 C 0.142996070 0.618137220 0.522790530 C9 C 0.115497830 0.669479560 0.549922830 C10 C 0.109151570 0.747695330 0.498466190 C11 C 0.129811120 0.778234850 0.417959630 C12 C 0.157531970 0.726913870 0.390228900 C13 C 0.163166210 0.644985400 0.446788580 C14 C 0.171170240 0.544051770 0.635762430 C15 C 0.189315440 0.455876070 0.617722750 C16 C 0.213890660 0.449468250 0.651516420 C17 C 0.221493230 0.530245540 0.704593300 C18 C 0.203336120 0.619229110 0.723022840 C19 C 0.177678040 0.622283640 0.685880380 C20 C 0.150198300 0.430112590 0.545379570 C21 C 0.176473080 0.386105370 0.562381010 C22 C 0.185180640 0.293487640 0.527798820 C23 C 0.168190860 0.240659940 0.474928890 C24 C 0.141721430 0.284480150 0.457534370 C25 C 0.133496250 0.382240540 0.495476990 C26 C 0.125424430 0.232674060 0.406252630 C27 C 0.133259630 0.135330380 0.367946240 C28 C 0.175972830 0.146734390 0.438302300 C29 C 0.210897790 0.697037740 0.774499790 C30 C 0.236341010 0.695351400 0.812033360 C31 C 0.246110810 0.527773690 0.740452740 C32 C 0.066426180 0.447741420 0.870961140 C33 C 0.038354040 0.465387270 0.928940040 C34 C 0.033484760 0.603049450 0.821893310 C35 C 0.177385840 0.757086230 0.312133480 C36 C 0.172166460 0.838438480 0.254995800 C37 C 0.124530980 0.856877690 0.363349170 H1 H 0.058720150 0.704040020 0.668125120 H2 H 0.118729320 0.424608380 0.754445180 H3 H 0.088653390 0.787492460 0.517362750 H4 H 0.183725690 0.605832930 0.427175590 H5 H 0.227884860 0.384057700 0.638946010 H6 H 0.163874350 0.688044590 0.698929940 H7 H 0.204827320 0.258788000 0.539587460 H8 H 0.113823090 0.416099960 0.483199540 H9 H 0.260866820 0.464484000 0.730113680 H10 H 0.197534730 0.763601360 0.788608070 H11 H 0.105688060 0.264612060 0.392906230 H12 H 0.195337160 0.108489680 0.447848400 H13 H 0.165436950 0.029970820 0.362279060 H14 H 0.270806530 0.602401350 0.816147630 H15 H 0.140312930 0.941687660 0.248385250 H16 H 0.104470620 0.899279340 0.378853760 H17 H 0.198080760 0.719396300 0.290889550 H18 H 0.003540530 0.560384990 0.937230310 H19 H 0.019411490 0.662142270 0.807244580 H20 H 0.078844820 0.386972950 0.891378120 N1 N 0.252734800 0.604852850 0.790141930 N2 N 0.159574980 0.098745670 0.388836890 N3 N 0.023434220 0.546867240 0.897027480 N4 N 0.144360800 0.883991100 0.287975210 O1 O 0.120660240 0.082883130 0.321920020 O2 O 0.245131720 0.759113890 0.858160780 O3 O 0.026374760 0.421025600 0.998823580 O4 O 0.187953590 0.871487640 0.185030180 #END data_SH1_00696 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 49.8825 _cell_length_b 8.7187 _cell_length_c 24.4435 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644542910 0.453907930 0.649212280 C2 C 0.665707340 0.329474580 0.659290770 C3 C 0.684227500 0.378067150 0.701303310 C4 C 0.704780140 0.283991810 0.716725040 C5 C 0.707821660 0.137822140 0.691119170 C6 C 0.689258170 0.088139300 0.648805800 C7 C 0.667945050 0.191485760 0.634041850 C8 C 0.652956040 0.578732750 0.689952680 C9 C 0.676418470 0.530691750 0.720081280 C10 C 0.687321760 0.625190280 0.758705130 C11 C 0.675407900 0.771249400 0.769057770 C12 C 0.651791860 0.820373740 0.738893180 C13 C 0.641081210 0.716598950 0.698635900 C14 C 0.643769140 0.510065910 0.589772260 C15 C 0.617346670 0.487855290 0.566889630 C16 C 0.612224480 0.530256420 0.514116320 C17 C 0.633092380 0.596463080 0.481847380 C18 C 0.659734540 0.619175080 0.504604510 C19 C 0.664097800 0.572564670 0.560397430 C20 C 0.615738880 0.397315480 0.657833700 C21 C 0.600182970 0.418809050 0.608565320 C22 C 0.573853540 0.375893540 0.607283730 C23 C 0.561858300 0.309862450 0.654807140 C24 C 0.577389870 0.287882540 0.704540760 C25 C 0.605045870 0.335021150 0.703779380 C26 C 0.565578650 0.223806820 0.750336940 C27 C 0.538090800 0.176190440 0.751870100 C28 C 0.535305090 0.264338180 0.655798940 C29 C 0.679801410 0.683406330 0.473001840 C30 C 0.675840380 0.730480390 0.417412310 C31 C 0.629028740 0.641486600 0.428234950 C32 C 0.692386160 -0.053643320 0.624264530 C33 C 0.713468830 -0.158030510 0.638409670 C34 C 0.728251420 0.038035490 0.705116050 C35 C 0.640409110 0.962055760 0.749241020 C36 C 0.650782710 1.066868300 0.789136560 C37 C 0.685601570 0.871456350 0.807666890 H1 H 0.718959840 0.317796700 0.748173970 H2 H 0.653909100 0.156361840 0.602567980 H3 H 0.704937200 0.591806360 0.781893040 H4 H 0.623476820 0.751294670 0.675741030 H5 H 0.592551120 0.514785970 0.495965610 H6 H 0.683841530 0.588612840 0.578056580 H7 H 0.561735120 0.390814590 0.570789480 H8 H 0.616937790 0.319522030 0.740501490 H9 H 0.609824390 0.628825900 0.408006700 H10 H 0.699699540 0.700816880 0.489547560 H11 H 0.576960170 0.206944510 0.787560360 H12 H 0.522265060 0.276444290 0.620603570 H13 H 0.505080100 0.169484980 0.701439660 H14 H 0.645872640 0.736109730 0.359593270 H15 H 0.681585530 1.080841140 0.844911980 H16 H 0.703128630 0.844270570 0.832000280 H17 H 0.622830280 0.999721010 0.727018990 H18 H 0.745657440 -0.171147470 0.690854400 H19 H 0.742973830 0.065654170 0.736193070 H20 H 0.678680320 -0.091727840 0.592730610 N1 N 0.649027270 0.703472970 0.398831930 N2 N 0.524543740 0.202518600 0.701080140 N3 N 0.730633700 -0.098786010 0.680345070 N4 N 0.673982440 1.008159460 0.816560680 O1 O 0.525597130 0.118698430 0.789661580 O2 O 0.691931340 0.788007180 0.385800310 O3 O 0.718175770 -0.285141350 0.619676860 O4 O 0.642481930 1.193931550 0.801682020 #END data_SH1_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.524 _cell_length_b 24.5501 _cell_length_c 13.183 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495792990 0.429723910 0.548111320 C2 C 0.614679320 0.443980370 0.539506530 C3 C 0.674134660 0.418520070 0.620582620 C4 C 0.782004540 0.425923390 0.627281920 C5 C 0.835393060 0.458888300 0.553860240 C6 C 0.776077590 0.484640420 0.472045970 C7 C 0.662583410 0.475561150 0.468358970 C8 C 0.493714480 0.393408240 0.642753730 C9 C 0.600065260 0.387550110 0.683800490 C10 C 0.616417710 0.356686920 0.768606000 C11 C 0.527980490 0.330347000 0.816219860 C12 C 0.420715170 0.336058970 0.775336690 C13 C 0.407743440 0.369021510 0.685868280 C14 C 0.423500980 0.479925680 0.556929540 C15 C 0.346022840 0.480409350 0.475731760 C16 C 0.273417910 0.521782530 0.469190990 C17 C 0.274626190 0.564390040 0.542911680 C18 C 0.352367200 0.564171410 0.624850480 C19 C 0.427135310 0.519673100 0.628350000 C20 C 0.451295840 0.401583040 0.453233420 C21 C 0.363044950 0.432438480 0.412232710 C22 C 0.311472320 0.414541690 0.327230620 C23 C 0.345285710 0.365305040 0.279351450 C24 C 0.434042800 0.334034530 0.320186860 C25 C 0.485692220 0.354631590 0.409884960 C26 C 0.466158080 0.286406740 0.273221060 C27 C 0.415753930 0.265272580 0.183913440 C28 C 0.296012360 0.345307260 0.193173720 C29 C 0.352841470 0.605631590 0.695856760 C30 C 0.279086590 0.650247080 0.693613650 C31 C 0.203017460 0.607241500 0.539976060 C32 C 0.828559690 0.516491910 0.401341090 C33 C 0.941434340 0.525996730 0.403772660 C34 C 0.944386100 0.467767910 0.556986530 C35 C 0.335621590 0.310372990 0.822030740 C36 C 0.346965460 0.277412870 0.911104440 C37 C 0.539911460 0.298636280 0.902178110 H1 H 0.828487240 0.407249740 0.687443800 H2 H 0.617047280 0.494439960 0.407873950 H3 H 0.695506400 0.351640420 0.800934820 H4 H 0.328325270 0.373745970 0.654308910 H5 H 0.214407870 0.523093570 0.408941130 H6 H 0.485700210 0.518833360 0.688913550 H7 H 0.244970610 0.436967330 0.294931120 H8 H 0.552025100 0.331846890 0.441418750 H9 H 0.142416900 0.610664230 0.481648030 H10 H 0.410361170 0.605852680 0.757145940 H11 H 0.532128230 0.262826940 0.302995490 H12 H 0.229312650 0.365959640 0.157635950 H13 H 0.292963730 0.284532930 0.086595660 H14 H 0.153237130 0.678007390 0.607600560 H15 H 0.464766180 0.251179240 1.008336320 H16 H 0.616889180 0.292170780 0.937735150 H17 H 0.255466200 0.314360350 0.792217230 H18 H 1.072382930 0.505257800 0.489783860 H19 H 0.994766040 0.450180490 0.615242680 H20 H 0.785164780 0.535840780 0.340147410 N1 N 0.205984450 0.646774140 0.610339980 N2 N 0.329510630 0.298876620 0.149704060 N3 N 0.992518940 0.498974690 0.486910500 N4 N 0.455293480 0.274324400 0.945385160 O1 O 0.437038750 0.223988790 0.136258380 O2 O 0.272012910 0.688849740 0.751725990 O3 O 0.996010520 0.553134580 0.345906270 O4 O 0.278186900 0.252966690 0.958513080 #END data_SH1_00698 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 34.246 _cell_length_b 34.246 _cell_length_c 12.2051 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397290700 0.545758750 0.088836340 C2 C 0.419639940 0.531721780 -0.012688480 C3 C 0.439957450 0.495714110 0.010893560 C4 C 0.461790980 0.478055530 -0.068592420 C5 C 0.464385700 0.495374660 -0.174765860 C6 C 0.444015370 0.531611410 -0.199100090 C7 C 0.421400500 0.549045580 -0.112539090 C8 C 0.407016940 0.513923570 0.172901240 C9 C 0.432225930 0.484814220 0.124533960 C10 C 0.444505270 0.453687920 0.185456010 C11 C 0.432290850 0.450135270 0.296871300 C12 C 0.406920650 0.479319940 0.346104070 C13 C 0.394806940 0.511551320 0.278443880 C14 C 0.409170550 0.586834380 0.126199530 C15 C 0.375584400 0.612363670 0.127428200 C16 C 0.379652730 0.650481970 0.158355310 C17 C 0.417197050 0.664863650 0.189361640 C18 C 0.451132040 0.639338710 0.188331390 C19 C 0.445293540 0.599430700 0.155092150 C20 C 0.353333140 0.550555330 0.068902990 C21 C 0.341393410 0.590149180 0.092339680 C22 C 0.303216010 0.600821110 0.079908970 C23 C 0.275294390 0.572671640 0.043706400 C24 C 0.287096920 0.532767570 0.019964920 C25 C 0.327660120 0.523004040 0.034377210 C26 C 0.259821130 0.505735000 -0.015064100 C27 C 0.219334020 0.514906470 -0.029891660 C28 C 0.236290990 0.581866970 0.029693860 C29 C 0.487361030 0.653561060 0.218520020 C30 C 0.493741930 0.693179970 0.251822340 C31 C 0.422996720 0.703163870 0.221379620 C32 C 0.446726540 0.548141510 -0.302193930 C33 C 0.469087220 0.531223920 -0.389359860 C34 C 0.486060230 0.478773890 -0.258255860 C35 C 0.395259810 0.475599410 0.454076360 C36 C 0.407013460 0.443735340 0.522679420 C37 C 0.443828380 0.419248590 0.362294080 H1 H 0.477330530 0.450999470 -0.052963950 H2 H 0.406009320 0.576073210 -0.129195150 H3 H 0.463444700 0.431427180 0.151058990 H4 H 0.375886260 0.533598960 0.313770640 H5 H 0.354888740 0.670254110 0.159970760 H6 H 0.470267240 0.579969780 0.153813420 H7 H 0.293501690 0.630370790 0.096968960 H8 H 0.336994660 0.493382120 0.017074080 H9 H 0.399373150 0.724187100 0.224561110 H10 H 0.512805110 0.634806610 0.218045300 H11 H 0.268299480 0.475959030 -0.032958360 H12 H 0.224945650 0.610868200 0.045455500 H13 H 0.182151230 0.561789810 -0.014533020 H14 H 0.462624830 0.744001190 0.273467740 H15 H 0.440484600 0.393924800 0.514179840 H16 H 0.462703570 0.396197460 0.332374420 H17 H 0.376380640 0.497157990 0.491507830 H18 H 0.503929890 0.483346560 -0.418029550 H19 H 0.502158220 0.451808450 -0.247369080 H20 H 0.431679430 0.575105400 -0.321161600 N1 N 0.458644250 0.715902260 0.250133930 N2 N 0.210661310 0.554797320 -0.004481570 N3 N 0.487986060 0.495709040 -0.357360590 N4 N 0.431887010 0.416643670 0.466853820 O1 O 0.192813090 0.493620610 -0.060186460 O2 O 0.524163610 0.708887660 0.279984530 O3 O 0.473580120 0.543092880 -0.482926350 O4 O 0.398625450 0.437448810 0.618366790 #END data_SH1_00699 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1363 _cell_length_b 15.4025 _cell_length_c 25.0626 _cell_angle_alpha 95.2308 _cell_angle_beta 56.5892 _cell_angle_gamma 47.815 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.867492180 0.627697420 0.749281180 C2 C 0.812418000 0.756068800 0.760480080 C3 C 1.005931800 0.698699020 0.732888430 C4 C 0.993496200 0.794534300 0.737418790 C5 C 0.788616040 0.951256970 0.769509560 C6 C 0.593165600 1.009806370 0.797392620 C7 C 0.614984560 0.904168540 0.791307750 C8 C 1.113096330 0.490914730 0.712353730 C9 C 1.190057930 0.536330270 0.703412970 C10 C 1.405124350 0.431546570 0.671521680 C11 C 1.552813960 0.277362050 0.647163130 C12 C 1.476524980 0.230822300 0.655981040 C13 C 1.248418640 0.345568550 0.689921000 C14 C 0.631465470 0.715296570 0.842617060 C15 C 0.550721820 0.689016970 0.829690220 C16 C 0.342875530 0.756615360 0.904261560 C17 C 0.206497200 0.853062670 0.994745180 C18 C 0.286663450 0.880028290 1.008283930 C19 C 0.506799310 0.806157330 0.927476820 C20 C 0.912965860 0.548535160 0.681669410 C21 C 0.723087810 0.586908640 0.731137370 C22 C 0.728202330 0.528350480 0.683941120 C23 C 0.921814050 0.429322400 0.585729310 C24 C 1.113553690 0.390190820 0.535474310 C25 C 1.099815860 0.454853330 0.588411100 C26 C 1.300213630 0.294196940 0.440358970 C27 C 1.316946840 0.228768890 0.386504830 C28 C 0.936033230 0.366854520 0.534486440 C29 C 0.153251620 0.973626110 1.096208080 C30 C -0.066239880 1.048124340 1.177441960 C31 C -0.005074900 0.924331710 1.072637150 C32 C 0.395535970 1.161795930 0.828379560 C33 C 0.370621110 1.268626230 0.834917520 C34 C 0.766578970 1.053301720 0.775517990 C35 C 1.620937440 0.081196940 0.632191230 C36 C 1.848461700 -0.034571630 0.598300510 C37 C 1.772082150 0.166619980 0.614532520 H1 H 1.136435890 0.754274980 0.717102090 H2 H 0.470972810 0.945796800 0.811803240 H3 H 1.467035000 0.462747470 0.664169060 H4 H 1.188581440 0.312956130 0.696956240 H5 H 0.278325920 0.738727560 0.896410680 H6 H 0.569358380 0.824955600 0.936241820 H7 H 0.587785890 0.555406290 0.719468910 H8 H 1.241238780 0.426920680 0.552098190 H9 H -0.078057790 0.910635760 1.068977480 H10 H 0.211339660 0.994436100 1.107039550 H11 H 1.443814490 0.264352340 0.402290300 H12 H 0.801130350 0.389848890 0.566218350 H13 H 1.129187790 0.228823710 0.405178620 H14 H -0.284503110 1.066222660 1.213595730 H15 H 2.067668970 -0.057932670 0.568297260 H16 H 1.842896050 0.191185310 0.605799000 H17 H 1.565836070 0.045371110 0.638494570 H18 H 0.557157930 1.274078860 0.810142080 H19 H 0.903513510 1.019559910 0.756198140 H20 H 0.249089670 1.206530160 0.849295310 N1 N -0.129717020 1.014467580 1.156925580 N2 N 1.120237270 0.274048250 0.442155510 N3 N 0.571792430 1.200138560 0.805967600 N4 N 1.907338880 0.022421890 0.592128390 O1 O 1.472040160 0.143249420 0.302876780 O2 O -0.198173540 1.132631480 1.257941640 O3 O 0.205683400 1.404362900 0.861040990 O4 O 1.990191870 -0.169259660 0.575322270 #END data_SH1_00700 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.8958 _cell_length_b 8.5321 _cell_length_c 26.0258 _cell_angle_alpha 90.0 _cell_angle_beta 89.674 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119999410 0.218920240 0.390870520 C2 C 0.150249570 0.274147560 0.348580550 C3 C 0.193156560 0.250268060 0.364270760 C4 C 0.225322390 0.291642070 0.332158180 C5 C 0.216273310 0.358431620 0.283152570 C6 C 0.173165620 0.382807460 0.267098880 C7 C 0.140417790 0.337229990 0.302337200 C8 C 0.150213850 0.160964550 0.432381040 C9 C 0.193134770 0.180952750 0.415583100 C10 C 0.225273070 0.136678630 0.446869020 C11 C 0.216180260 0.070727850 0.496110770 C12 C 0.173058160 0.050257940 0.513275960 C13 C 0.140341020 0.098787940 0.478880030 C14 C 0.090250390 0.348079390 0.409801890 C15 C 0.047149090 0.300499920 0.403138130 C16 C 0.015363590 0.398653660 0.417571800 C17 C 0.025002830 0.548059620 0.439219500 C18 C 0.068309450 0.596736180 0.446045290 C19 C 0.100639190 0.489047930 0.430217830 C20 C 0.089283660 0.092487410 0.372704210 C21 C 0.046557030 0.143994340 0.380420170 C22 C 0.014038890 0.048776650 0.366782500 C23 C 0.022542690 -0.101469080 0.344920440 C24 C 0.065465350 -0.154100100 0.337041470 C25 C 0.098600330 -0.049403130 0.352060080 C26 C 0.073354800 -0.299823820 0.315832110 C27 C 0.040797590 -0.405609120 0.300647480 C28 C -0.009144670 -0.202570690 0.330411380 C29 C 0.077301240 0.741678760 0.467052570 C30 C 0.045557370 0.850413240 0.483023760 C31 C -0.005906970 0.652020240 0.454503420 C32 C 0.164746980 0.447596670 0.219558630 C33 C 0.196913370 0.493680320 0.183979160 C34 C 0.247587050 0.402457620 0.249132650 C35 C 0.164596780 -0.013746550 0.561036630 C36 C 0.196732560 -0.062718180 0.595790170 C37 C 0.247464360 0.023898980 0.529328720 H1 H 0.257818310 0.274919650 0.343033650 H2 H 0.108081050 0.354530510 0.291015890 H3 H 0.257778860 0.150450980 0.435155700 H4 H 0.107993540 0.084418520 0.491031990 H5 H -0.017267840 0.365699790 0.412969390 H6 H 0.133117550 0.523355650 0.435012610 H7 H -0.018331520 0.084709990 0.372179650 H8 H 0.130806830 -0.086686040 0.346475240 H9 H -0.038977210 0.625428460 0.450832530 H10 H 0.109427010 0.779035150 0.472301230 H11 H 0.105185920 -0.340121510 0.309804060 H12 H -0.042002000 -0.172955410 0.334889210 H13 H -0.023638130 -0.416532030 0.299407210 H14 H -0.018773160 0.867237820 0.485842510 H15 H 0.261113850 -0.071761860 0.599517690 H16 H 0.280431950 0.034857690 0.519692170 H17 H 0.132612960 -0.029486560 0.574181470 H18 H 0.261299330 0.496933660 0.178599090 H19 H 0.280546510 0.388522550 0.257921360 H20 H 0.132774490 0.466231210 0.207236490 N1 N 0.004068220 0.791821870 0.474757000 N2 N -0.000232960 -0.343240170 0.309929290 N3 N 0.238164620 0.465028020 0.203275470 N4 N 0.238000840 -0.037804250 0.575430610 O1 O 0.043980230 -0.536092840 0.281675810 O2 O 0.049727910 0.980567750 0.501896330 O3 O 0.193255290 0.551589670 0.141299850 O4 O 0.193037750 -0.120268190 0.638564200 #END data_SH1_00701 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.3811 _cell_length_b 24.6381 _cell_length_c 24.0051 _cell_angle_alpha 90.0 _cell_angle_beta 89.2176 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072623660 0.164404000 0.572674110 C2 C 0.089117240 0.224472270 0.586083560 C3 C 0.113127940 0.254003050 0.535915900 C4 C 0.130777670 0.308418440 0.538423160 C5 C 0.125357790 0.335808100 0.590787890 C6 C 0.101228660 0.306352410 0.641454290 C7 C 0.083271060 0.249079980 0.636572210 C8 C 0.089782120 0.162789890 0.509497090 C9 C 0.113529060 0.216233760 0.489018860 C10 C 0.131670750 0.223982900 0.433582390 C11 C 0.127005740 0.179053470 0.396151690 C12 C 0.103150720 0.125146920 0.416462380 C13 C 0.084671410 0.119132050 0.475228600 C14 C 0.136073040 0.125938210 0.604998010 C15 C 0.081061700 0.088053630 0.637459990 C16 C 0.123904350 0.049988430 0.669561010 C17 C 0.223081550 0.047909140 0.670795970 C18 C 0.278902630 0.085905330 0.638229960 C19 C 0.230405360 0.125223550 0.605102510 C20 C -0.024489240 0.144425450 0.590127650 C21 C -0.017256270 0.099375200 0.628356030 C22 C -0.095893130 0.075298800 0.649210950 C23 C -0.184969780 0.094903640 0.633025710 C24 C -0.192790740 0.140227130 0.594566640 C25 C -0.107853000 0.164171440 0.573780550 C26 C -0.279401410 0.158901950 0.579167820 C27 C -0.364685640 0.135599970 0.599416290 C28 C -0.266812580 0.072082940 0.652846850 C29 C 0.374909640 0.083539070 0.639720120 C30 C 0.424401280 0.044708820 0.672434180 C31 C 0.270080490 0.010237350 0.702525590 C32 C 0.096181250 0.333268040 0.691955920 C33 C 0.113817110 0.390235100 0.697636770 C34 C 0.142529360 0.390811530 0.595754030 C35 C 0.098817480 0.081911110 0.379856240 C36 C 0.116978720 0.087106470 0.321249220 C37 C 0.144688400 0.184563630 0.339662190 H1 H 0.148955130 0.331525090 0.501349870 H2 H 0.065171200 0.226453290 0.673917940 H3 H 0.149661700 0.263716190 0.417150820 H4 H 0.066774920 0.079227770 0.491127800 H5 H 0.084174520 0.021075330 0.694327470 H6 H 0.270889480 0.153889930 0.580548160 H7 H -0.092347190 0.041402780 0.677984180 H8 H -0.112334470 0.198007050 0.545054080 H9 H 0.234080300 -0.019585420 0.728038300 H10 H 0.417102480 0.111627800 0.615635540 H11 H -0.285995260 0.192610570 0.550570020 H12 H -0.267510150 0.038201530 0.681635970 H13 H -0.409250630 0.074401730 0.651648820 H14 H 0.397289940 -0.018518360 0.726258860 H15 H 0.152856750 0.145994860 0.264093860 H16 H 0.162963980 0.223211710 0.320949620 H17 H 0.081127980 0.041624330 0.394542980 H18 H 0.149621280 0.455827870 0.648803670 H19 H 0.160946700 0.415897000 0.560201250 H20 H 0.078278600 0.311726460 0.729913370 N1 N 0.363443610 0.009209840 0.702894800 N2 N -0.349661520 0.091358500 0.636919160 N3 N 0.136932570 0.415527890 0.645553560 N4 N 0.139782780 0.141588740 0.305408980 O1 O -0.444512080 0.148585940 0.588815660 O2 O 0.508318480 0.038834650 0.676985920 O3 O 0.111450720 0.418131470 0.739717010 O4 O 0.115267160 0.052102440 0.285225570 #END data_SH1_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 22.9151 _cell_length_b 12.7119 _cell_length_c 24.6793 _cell_angle_alpha 90.0 _cell_angle_beta 84.4486 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081113430 0.864379600 0.088184790 C2 C 0.018503790 0.903889750 0.103807530 C3 C -0.016237000 0.893481280 0.058266980 C4 C -0.073626910 0.924214000 0.063378420 C5 C -0.098947300 0.966555860 0.113864350 C6 C -0.064251350 0.977262930 0.159877360 C7 C -0.004005200 0.943727770 0.152396630 C8 C 0.078412720 0.830304870 0.028864270 C9 C 0.020445950 0.848416360 0.012377830 C10 C 0.008379930 0.823465280 -0.039208270 C11 C 0.053298020 0.779506130 -0.076584750 C12 C 0.111742600 0.761057540 -0.060279140 C13 C 0.122206830 0.788706760 -0.005485520 C14 C 0.128120390 0.947896330 0.095106980 C15 C 0.168889010 0.910625020 0.131933290 C16 C 0.214468660 0.972988440 0.143883800 C17 C 0.221514060 1.074898280 0.119803570 C18 C 0.180655390 1.112934210 0.082699080 C19 C 0.133376320 1.044206660 0.071445780 C20 C 0.099406540 0.775425700 0.124973160 C21 C 0.151305370 0.805016730 0.150223030 C22 C 0.175159170 0.736894970 0.184774140 C23 C 0.148530720 0.636602480 0.195725000 C24 C 0.096291350 0.606277070 0.170459460 C25 C 0.072884360 0.680865470 0.134370120 C26 C 0.070844090 0.508959790 0.181348200 C27 C 0.093500160 0.433706890 0.217145020 C28 C 0.170797870 0.564612630 0.230353250 C29 C 0.187879630 1.211756440 0.059596360 C30 C 0.234647530 1.281259860 0.070307760 C31 C 0.266837720 1.141283200 0.130442900 C32 C -0.089199790 1.018379900 0.208589700 C33 C -0.149066920 1.052174990 0.216802640 C34 C -0.156787120 0.998911500 0.121308090 C35 C 0.154926180 0.718438670 -0.096794440 C36 C 0.145340130 0.690433130 -0.151481080 C37 C 0.043527120 0.752792370 -0.129272080 H1 H -0.100657960 0.917217120 0.029789420 H2 H 0.022536730 0.951119160 0.186267450 H3 H -0.034800250 0.836294030 -0.052596360 H4 H 0.165530890 0.775508820 0.007393970 H5 H 0.245689200 0.946839540 0.171416850 H6 H 0.102474170 1.071249940 0.043874160 H7 H 0.214118890 0.757230490 0.204256450 H8 H 0.033948970 0.659600370 0.115154800 H9 H 0.299274300 1.119371810 0.157564910 H10 H 0.157717980 1.240813360 0.031925570 H11 H 0.031955450 0.485616330 0.162757030 H12 H 0.209541690 0.580628950 0.250915430 H13 H 0.161443900 0.418586420 0.265346190 H14 H 0.305731280 1.284863980 0.115238680 H15 H 0.079055390 0.692230260 -0.202086440 H16 H 0.001336350 0.763847450 -0.144856890 H17 H 0.198570090 0.704392930 -0.085070290 H18 H -0.221863540 1.061966920 0.174341600 H19 H -0.185805500 0.993781920 0.089245550 H20 H -0.063762970 1.026682070 0.243088480 N1 N 0.272405620 1.236756990 0.107212000 N2 N 0.144840170 0.470826610 0.239921260 N3 N -0.179458200 1.038466180 0.169251630 N4 N 0.086598800 0.711550030 -0.163567630 O1 O 0.074882950 0.346099990 0.229724720 O2 O 0.245319130 1.369529380 0.052417700 O3 O -0.175640910 1.089386600 0.257670710 O4 O 0.179856550 0.652579010 -0.187034780 #END data_SH1_00703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2722 _cell_length_b 46.3673 _cell_length_c 12.17 _cell_angle_alpha 90.0 _cell_angle_beta 140.0294 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780417080 0.101427240 0.198202470 C2 C 0.895622890 0.079688170 0.344568140 C3 C 0.817178940 0.062026540 0.359917380 C4 C 0.898602890 0.041149850 0.482904250 C5 C 1.061209490 0.036922790 0.595791360 C6 C 1.140943140 0.054615870 0.581100550 C7 C 1.049902410 0.076311650 0.449406740 C8 C 0.627826650 0.094293330 0.131625440 C9 C 0.653196020 0.070968400 0.229518460 C10 C 0.532008960 0.061139470 0.191385410 C11 C 0.380626160 0.074032170 0.054574470 C12 C 0.354216810 0.097516780 -0.044508750 C13 C 0.485736540 0.107081200 0.000798450 C14 C 0.832336250 0.132877010 0.255778230 C15 C 0.846073190 0.146767510 0.161424590 C16 C 0.891121740 0.174990940 0.192768470 C17 C 0.924397590 0.190611750 0.318970260 C18 C 0.910814130 0.176773700 0.414427820 C19 C 0.862950700 0.147005350 0.376606030 C20 C 0.765915630 0.098846100 0.060854120 C21 C 0.805407150 0.125928930 0.042070020 C22 C 0.800216050 0.128405050 -0.074054300 C23 C 0.755663340 0.104124470 -0.176359300 C24 C 0.715754830 0.076797980 -0.158163140 C25 C 0.723036170 0.075312690 -0.034034140 C26 C 0.672778370 0.053414900 -0.257864650 C27 C 0.664871710 0.054479670 -0.382030350 C28 C 0.748454240 0.105411480 -0.295800950 C29 C 0.943304390 0.192098510 0.536367710 C30 C 0.991097320 0.221730500 0.575780750 C31 C 0.970406970 0.219209690 0.355882220 C32 C 1.298461880 0.050345950 0.691093380 C33 C 1.390981830 0.028867950 0.822914200 C34 C 1.149304790 0.016121110 0.722548570 C35 C 0.207142050 0.109850200 -0.176758240 C36 C 0.074865840 0.100624820 -0.223717390 C37 C 0.253828640 0.064945660 0.010435110 H1 H 0.842414220 0.027598470 0.497090810 H2 H 1.107402360 0.089708480 0.436544360 H3 H 0.547997220 0.043649770 0.262958580 H4 H 0.468245240 0.124572480 -0.071680370 H5 H 0.902332580 0.185920410 0.123662020 H6 H 0.852199830 0.136329210 0.446537340 H7 H 0.829325930 0.148506590 -0.090625370 H8 H 0.693654790 0.055108460 -0.018716410 H9 H 0.983539550 0.231205970 0.290994550 H10 H 0.933545040 0.182002640 0.608119590 H11 H 0.642853110 0.032978490 -0.245328760 H12 H 0.776215500 0.124888530 -0.317810600 H13 H 0.701235890 0.083364000 -0.477455980 H14 H 1.034596920 0.254318600 0.501476610 H15 H 0.020504590 0.070676450 -0.150322610 H16 H 0.262887410 0.047599860 0.077345500 H17 H 0.186233610 0.127340880 -0.251297960 H18 H 1.365722280 -0.002668460 0.919449330 H19 H 1.099478260 0.001985940 0.742631090 H20 H 1.358923250 0.063395880 0.681247110 N1 N 1.000955860 0.233376890 0.475260540 N2 N 0.706182800 0.082228450 -0.390289900 N3 N 1.302101500 0.012620490 0.826965940 N4 N 0.112715000 0.077466440 -0.118891530 O1 O 0.628755830 0.035370480 -0.476553520 O2 O 1.022678580 0.237327350 0.680015030 O3 O 1.529815720 0.023180100 0.926668050 O4 O -0.059404920 0.109826320 -0.337148040 #END data_SH1_00704 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1721 _cell_length_b 16.2129 _cell_length_c 27.3348 _cell_angle_alpha 90.0 _cell_angle_beta 70.9118 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.027802960 0.735737350 0.071425450 C2 C 0.047298960 0.805239700 0.101774040 C3 C 0.085891480 0.772685150 0.132286260 C4 C 0.108475830 0.824313330 0.162430750 C5 C 0.093720260 0.910371240 0.163572330 C6 C 0.054907790 0.943579800 0.132963650 C7 C 0.032288830 0.886605310 0.101847860 C8 C 0.059380970 0.660026210 0.087867310 C9 C 0.093293600 0.683767050 0.123768140 C10 C 0.125025240 0.625532480 0.143386100 C11 C 0.124448720 0.541336730 0.128210820 C12 C 0.090418280 0.516984880 0.092094350 C13 C 0.057740430 0.580683750 0.072549540 C14 C -0.047923270 0.727696280 0.083325710 C15 C -0.064715300 0.736472030 0.036435420 C16 C -0.129847870 0.731357160 0.038261570 C17 C -0.181030720 0.717316100 0.086664510 C18 C -0.164504540 0.708416860 0.134016670 C19 C -0.095145470 0.714311850 0.130012260 C20 C 0.052460390 0.750009230 0.012731610 C21 C -0.003247200 0.750138080 -0.006791610 C22 C 0.007567260 0.761911640 -0.058376100 C23 C 0.074076380 0.774056570 -0.092741000 C24 C 0.130390610 0.774002300 -0.073370550 C25 C 0.116330680 0.761325720 -0.018709640 C26 C 0.194604090 0.785831610 -0.106984210 C27 C 0.209574000 0.798547910 -0.161488990 C28 C 0.087910960 0.786271350 -0.145282030 C29 C -0.214456870 0.694827400 0.180691680 C30 C -0.283744300 0.688785910 0.185441780 C31 C -0.247742220 0.711583470 0.090767890 C32 C 0.040891340 1.027022100 0.134353610 C33 C 0.062965630 1.084661710 0.165079460 C34 C 0.115299720 0.965414290 0.193380750 C35 C 0.090167350 0.435274680 0.077648030 C36 C 0.122402970 0.371029450 0.096686220 C37 C 0.155736020 0.479861130 0.146849930 H1 H 0.137557840 0.801404250 0.185706770 H2 H 0.003282040 0.910265100 0.078765010 H3 H 0.150855630 0.641764400 0.170407400 H4 H 0.032105630 0.563672670 0.045579090 H5 H -0.143774540 0.737738800 0.003599320 H6 H -0.081879630 0.707836840 0.164923200 H7 H -0.033414770 0.762277900 -0.074011280 H8 H 0.157709100 0.761083090 -0.003570840 H9 H -0.264552000 0.717451050 0.057499810 H10 H -0.202692450 0.688111010 0.216159950 H11 H 0.236868210 0.785903230 -0.092965570 H12 H 0.049029200 0.787246620 -0.163027140 H13 H 0.160641350 0.806464020 -0.215142080 H14 H -0.343584870 0.694230710 0.139458080 H15 H 0.177438220 0.356523180 0.145757020 H16 H 0.182250470 0.492439240 0.173888670 H17 H 0.064986260 0.416496630 0.050792060 H18 H 0.116689810 1.085936890 0.215661320 H19 H 0.144473280 0.946063130 0.217359570 H20 H 0.012046530 1.052371390 0.111718880 N1 N -0.294845880 0.698337700 0.136811190 N2 N 0.150968820 0.797552430 -0.176711050 N3 N 0.100679680 1.046064340 0.193715240 N4 N 0.154397610 0.401150490 0.131904510 O1 O 0.263864090 0.809561690 -0.194639850 O2 O -0.331822680 0.677024080 0.224282810 O3 O 0.053687690 1.159083000 0.169333980 O4 O 0.125460390 0.297367070 0.086748530 #END data_SH1_00705 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.024 _cell_length_b 22.0297 _cell_length_c 18.3995 _cell_angle_alpha 90.0 _cell_angle_beta 80.9705 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216243540 0.918573090 0.496805670 C2 C 0.229293230 0.982644750 0.464732390 C3 C 0.208452620 1.027636980 0.521395910 C4 C 0.215639330 1.087971860 0.504642320 C5 C 0.243786020 1.106194650 0.430996300 C6 C 0.264877470 1.061167350 0.373677960 C7 C 0.256243570 0.998196460 0.394174460 C8 C 0.185726300 0.931784920 0.577827630 C9 C 0.181779860 0.996493980 0.590648950 C10 C 0.156013630 1.018349150 0.659461440 C11 C 0.133098750 0.976938400 0.718417890 C12 C 0.136913070 0.911751240 0.705925520 C13 C 0.164461040 0.891047970 0.632431170 C14 C 0.162555050 0.880536460 0.458409980 C15 C 0.199171040 0.825467500 0.429030380 C16 C 0.161235130 0.784836730 0.392456920 C17 C 0.085408220 0.797128260 0.383509710 C18 C 0.048189730 0.852457470 0.412935780 C19 C 0.090609080 0.893788210 0.451007940 C20 C 0.287414490 0.879333080 0.486238580 C21 C 0.275627790 0.824731570 0.446068370 C22 C 0.332160870 0.783191110 0.430543370 C23 C 0.402734510 0.794077870 0.454203140 C24 C 0.415006660 0.848929360 0.494658300 C25 C 0.353653600 0.891252600 0.509627400 C26 C 0.483575090 0.859034170 0.517310070 C27 C 0.545283200 0.817451770 0.502923230 C28 C 0.461888530 0.753606080 0.439993060 C29 C -0.025264110 0.863920310 0.403970670 C30 C -0.068371080 0.823340490 0.366248270 C31 C 0.044357550 0.757609550 0.347003690 C32 C 0.292069510 1.079303810 0.302526710 C33 C 0.301049560 1.141743620 0.281086540 C34 C 0.252208710 1.166605290 0.410957490 C35 C 0.114586740 0.872039640 0.763408590 C36 C 0.087022920 0.891787880 0.836903660 C37 C 0.106579880 0.996537010 0.789131750 H1 H 0.200378840 1.122658190 0.546196150 H2 H 0.271693710 0.963981630 0.352154050 H3 H 0.152501640 1.066744220 0.670533770 H4 H 0.167696340 0.842588410 0.622080530 H5 H 0.187464200 0.743145740 0.369867910 H6 H 0.063772880 0.935286000 0.473317140 H7 H 0.324736670 0.741824560 0.400455360 H8 H 0.361779380 0.932406180 0.539741790 H9 H 0.067617480 0.715354280 0.323354780 H10 H -0.053485360 0.904962430 0.425664100 H11 H 0.493294560 0.899712380 0.547451950 H12 H 0.457699860 0.711620600 0.410215210 H13 H 0.570700250 0.735126280 0.452244330 H14 H -0.056540230 0.741129920 0.312580180 H15 H 0.066048120 0.971315300 0.895170980 H16 H 0.101844450 1.044260910 0.803384280 H17 H 0.117200580 0.823439480 0.754700730 H18 H 0.284810790 1.226799280 0.327064120 H19 H 0.237897090 1.203145680 0.450078200 H20 H 0.307930700 1.046158970 0.259455180 N1 N -0.026895500 0.770330570 0.339403930 N2 N 0.527676000 0.765016850 0.462901570 N3 N 0.278825130 1.182445400 0.341250320 N4 N 0.085413010 0.956558060 0.843547320 O1 O 0.607892340 0.821540930 0.520078190 O2 O -0.133101120 0.828652280 0.355041080 O3 O 0.324312440 1.162978850 0.220438240 O4 O 0.065874790 0.861156510 0.891592320 #END data_SH1_00706 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 15.4855 _cell_length_b 18.66 _cell_length_c 12.7062 _cell_angle_alpha 90.0 _cell_angle_beta 122.2459 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499044580 0.773421190 0.100591490 C2 C 0.404149120 0.776802220 0.109435320 C3 C 0.395397560 0.712040390 0.165415880 C4 C 0.315864660 0.703818370 0.182189000 C5 C 0.241699770 0.759477520 0.144130970 C6 C 0.250013590 0.824809370 0.087727320 C7 C 0.335226710 0.830842200 0.072124270 C8 C 0.543538010 0.699817250 0.157493320 C9 C 0.480753550 0.664901870 0.194851080 C10 C 0.506685230 0.598439370 0.247996520 C11 C 0.595964440 0.563846560 0.266312450 C12 C 0.659522090 0.598660270 0.228943970 C13 C 0.628878560 0.668659360 0.173365880 C14 C 0.474614850 0.781754170 -0.032706060 C15 C 0.529585950 0.842002560 -0.040443910 C16 C 0.518819890 0.859090530 -0.151390350 C17 C 0.453101280 0.817132790 -0.259265710 C18 C 0.397536830 0.756414900 -0.252180100 C19 C 0.411505480 0.740652240 -0.133128110 C20 C 0.573863870 0.835325910 0.168150550 C21 C 0.590356770 0.874808120 0.082546530 C22 C 0.654675520 0.932432580 0.123561360 C23 C 0.705300170 0.953300930 0.251171740 C24 C 0.689074700 0.913818430 0.337869180 C25 C 0.620589010 0.853518230 0.290012500 C26 C 0.738473450 0.934485830 0.461265000 C27 C 0.806882400 0.994337310 0.510590700 C28 C 0.771166400 1.011172000 0.297712500 C29 C 0.334091220 0.716127430 -0.357212480 C30 C 0.319216910 0.730994050 -0.476472850 C31 C 0.439366100 0.831991400 -0.373882880 C32 C 0.177764020 0.878380840 0.051187160 C33 C 0.092451020 0.873343190 0.065951290 C34 C 0.159675170 0.754007020 0.158860100 C35 C 0.745833150 0.564688850 0.247111770 C36 C 0.777540920 0.495042820 0.302254980 C37 C 0.625802120 0.496610290 0.319630680 H1 H 0.307559920 0.655696570 0.224006530 H2 H 0.342668170 0.879187890 0.030235390 H3 H 0.460814820 0.571069800 0.276870450 H4 H 0.675347070 0.695439680 0.144913200 H5 H 0.559253760 0.904077070 -0.159670590 H6 H 0.370675600 0.695572260 -0.126076050 H7 H 0.668360310 0.962978900 0.061146300 H8 H 0.607570290 0.823433480 0.353318130 H9 H 0.477728320 0.876181150 -0.387651670 H10 H 0.292396040 0.670825640 -0.352942930 H11 H 0.726927530 0.905466980 0.526560280 H12 H 0.787693570 1.043589850 0.239777660 H13 H 0.865860350 1.072073080 0.451476740 H14 H 0.367450240 0.802882030 -0.557404910 H15 H 0.731444130 0.416080990 0.374862830 H16 H 0.582999740 0.466788800 0.350187330 H17 H 0.793661050 0.590130310 0.219632010 H18 H 0.031206600 0.802747530 0.133339790 H19 H 0.147524810 0.707259590 0.199988970 H20 H 0.183242610 0.927218800 0.009118970 N1 N 0.377062280 0.791608680 -0.473820080 N2 N 0.817748950 1.029605680 0.418191430 N3 N 0.091044130 0.807209670 0.122193150 N4 N 0.710169470 0.465339440 0.335750690 O1 O 0.854413330 1.017392430 0.617001290 O2 O 0.265551050 0.699403140 -0.574888090 O3 O 0.024427680 0.916862390 0.037424870 O4 O 0.851678990 0.460061630 0.322766200 #END data_SH1_00707 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.2333 _cell_length_b 22.6597 _cell_length_c 13.3544 _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 0.071764140 0.557041700 0.809952300 C2 C 0.164855700 0.557278950 0.741541730 C3 C 0.205020650 0.498277100 0.731617880 C4 C 0.288406120 0.488451030 0.673677540 C5 C 0.335430660 0.536731010 0.623178490 C6 C 0.295426520 0.596235240 0.632812460 C7 C 0.207434120 0.604241010 0.694724640 C8 C 0.063066330 0.491608440 0.838030610 C9 C 0.142687890 0.458064160 0.790695710 C10 C 0.149054760 0.398553080 0.805746790 C11 C 0.076717170 0.369836380 0.868357360 C12 C -0.003627010 0.403311900 0.916246790 C13 C -0.007007600 0.465894470 0.897999470 C14 C 0.082559210 0.597809230 0.901001290 C15 C 0.002147320 0.640934950 0.902110010 C16 C -0.002622370 0.681790470 0.977175450 C17 C 0.072148380 0.681568730 1.054265030 C18 C 0.153297430 0.638294460 1.053642230 C19 C 0.154937900 0.596209430 0.972905160 C20 C -0.023418060 0.581478450 0.759212130 C21 C -0.062744270 0.630936520 0.815285590 C22 C -0.147691670 0.659440800 0.783072030 C23 C -0.197160300 0.640085250 0.693904520 C24 C -0.158017710 0.590339200 0.637081200 C25 C -0.068323060 0.561810840 0.674194360 C26 C -0.206500160 0.571955950 0.550815430 C27 C -0.295820730 0.599791640 0.512718080 C28 C -0.283334390 0.667303340 0.657860310 C29 C 0.225323880 0.638463550 1.128665950 C30 C 0.224942590 0.679992370 1.209602850 C31 C 0.070986710 0.721869940 1.132024200 C32 C 0.341551010 0.642682840 0.583595040 C33 C 0.429159600 0.635578730 0.521672310 C34 C 0.419966830 0.529331350 0.563605630 C35 C -0.073302180 0.375067070 0.976735900 C36 C -0.071155660 0.312837580 0.995775710 C37 C 0.079560180 0.309740250 0.886190000 H1 H 0.320049610 0.444555940 0.665002400 H2 H 0.176544640 0.648310320 0.702778170 H3 H 0.208129410 0.372357350 0.771057810 H4 H -0.066393710 0.491574750 0.933091820 H5 H -0.062244000 0.714650450 0.979719880 H6 H 0.214900000 0.563609000 0.971205120 H7 H -0.178750150 0.696701180 0.823832790 H8 H -0.038052730 0.524630820 0.632798320 H9 H 0.013345580 0.755631100 1.138403320 H10 H 0.286030090 0.606444160 1.128905350 H11 H -0.177990190 0.534979210 0.507967960 H12 H -0.317664490 0.704660900 0.695405020 H13 H -0.391382930 0.668366200 0.547892700 H14 H 0.140868320 0.750321230 1.260220550 H15 H 0.013180090 0.239847350 0.958082610 H16 H 0.136760710 0.281416550 0.853597120 H17 H -0.133395200 0.399572000 1.012731800 H18 H 0.524557190 0.569724250 0.473490850 H19 H 0.454782500 0.486567690 0.552225310 H20 H 0.312381830 0.687141220 0.590260540 N1 N 0.142300450 0.720632980 1.203550390 N2 N -0.328302530 0.648164430 0.573754510 N3 N 0.462658530 0.575550450 0.516977590 N4 N 0.010514930 0.283886510 0.945422620 O1 O -0.344719630 0.587507410 0.437957760 O2 O 0.284108420 0.684350880 1.279452280 O3 O 0.475944430 0.673031040 0.474940160 O4 O -0.128189820 0.283317760 1.047421410 #END data_SH1_00708 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.369 _cell_length_b 12.5281 _cell_length_c 25.4539 _cell_angle_alpha 90.0 _cell_angle_beta 143.577 _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 0.180594950 0.761902090 0.485301210 C2 C 0.287248220 0.847219850 0.543545500 C3 C 0.237468230 0.946473000 0.495504350 C4 C 0.316727130 1.033494900 0.535242060 C5 C 0.448651680 1.025699070 0.624272100 C6 C 0.499431530 0.926066150 0.673038590 C7 C 0.411968300 0.836740560 0.628187620 C8 C 0.064610250 0.823033830 0.398878120 C9 C 0.101137430 0.931665430 0.406921740 C10 C 0.011950870 1.000391440 0.337212090 C11 C -0.117167730 0.964242210 0.256633850 C12 C -0.154631770 0.855018240 0.248054460 C13 C -0.057063240 0.785783940 0.323417020 C14 C 0.216066280 0.661929590 0.473109960 C15 C 0.210816940 0.568368380 0.503347130 C16 C 0.239111590 0.470261340 0.498463080 C17 C 0.273770380 0.460865760 0.463378770 C18 C 0.279247320 0.554680630 0.432813480 C19 C 0.248584240 0.656186330 0.439393780 C20 C 0.154482080 0.715431830 0.525695340 C21 C 0.173111420 0.601129950 0.535550070 C22 C 0.154822930 0.543499940 0.570458500 C23 C 0.117315050 0.596832860 0.597053990 C24 C 0.098383340 0.711852460 0.587332950 C25 C 0.118855440 0.768895410 0.550183480 C26 C 0.062070470 0.762719300 0.613310960 C27 C 0.041261180 0.707309930 0.650415110 C28 C 0.097509760 0.542498020 0.632787590 C29 C 0.312914450 0.544696660 0.398941420 C30 C 0.343754790 0.444377750 0.391876740 C31 C 0.303316760 0.363596340 0.456872830 C32 C 0.627353550 0.919370840 0.759231500 C33 C 0.715837550 1.007387120 0.804955730 C34 C 0.533150600 1.111205470 0.667719880 C35 C -0.279942160 0.820824140 0.169724420 C36 C -0.378348580 0.888548880 0.094028470 C37 C -0.211325600 1.030346620 0.184005640 H1 H 0.281703970 1.108954460 0.500597490 H2 H 0.448138530 0.761796210 0.663523650 H3 H 0.036933300 1.082373150 0.341562600 H4 H -0.083238150 0.704058200 0.318232100 H5 H 0.235883560 0.398758510 0.520734150 H6 H 0.252171170 0.727026690 0.416927970 H7 H 0.168191080 0.457577850 0.578554850 H8 H 0.105170870 0.854713440 0.542428230 H9 H 0.301677970 0.289642700 0.478046280 H10 H 0.317270500 0.614016050 0.376006220 H11 H 0.047727170 0.848294300 0.606362200 H12 H 0.109432200 0.456784090 0.642412620 H13 H 0.047988660 0.554294030 0.683370930 H14 H 0.357106260 0.285538750 0.419070730 H15 H -0.400384030 1.043171810 0.056156410 H16 H -0.191937310 1.112844890 0.184545790 H17 H -0.308827160 0.739693280 0.162647410 H18 H 0.717996610 1.164641110 0.782805830 H19 H 0.503583110 1.188386510 0.636451770 H20 H 0.666116790 0.845594520 0.796117840 N1 N 0.335603640 0.357108150 0.423583830 N2 N 0.062270750 0.594726650 0.657248950 N3 N 0.656785910 1.101599850 0.751496740 N4 N -0.332040860 0.994206280 0.109028820 O1 O 0.009312530 0.743495980 0.675529450 O2 O 0.374578350 0.426003390 0.363342810 O3 O 0.829938320 1.010809140 0.880430850 O4 O -0.491300010 0.867313580 0.021981270 #END data_SH1_00709 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2841 _cell_length_b 39.2549 _cell_length_c 8.6965 _cell_angle_alpha 90.0 _cell_angle_beta 116.6631 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424746920 0.120630740 0.198841390 C2 C 0.454480660 0.094759490 0.344991750 C3 C 0.546933150 0.073451030 0.359137800 C4 C 0.587084220 0.048553380 0.481726120 C5 C 0.537209590 0.043750840 0.595369820 C6 C 0.444135600 0.065101080 0.581900550 C7 C 0.404957860 0.090969330 0.450604980 C8 C 0.510086730 0.111818950 0.131049520 C9 C 0.580987740 0.083898510 0.228141660 C10 C 0.663216680 0.071910470 0.188880280 C11 C 0.678554020 0.087116320 0.051712060 C12 C 0.607511550 0.115226020 -0.046572130 C13 C 0.522100000 0.126909310 -0.000110260 C14 C 0.301969140 0.118217870 0.060898090 C15 C 0.245576430 0.150487960 0.043650150 C16 C 0.135019900 0.153981960 -0.072716910 C17 C 0.075803170 0.125619430 -0.176825970 C18 C 0.132013860 0.093062980 -0.160184650 C19 C 0.248528910 0.090705960 -0.035697010 C20 C 0.432452210 0.157727130 0.258469960 C21 C 0.325474440 0.174680550 0.164634680 C22 C 0.313634350 0.208066560 0.197755530 C23 C 0.407390380 0.226025240 0.325325250 C24 C 0.515318460 0.209129300 0.420277690 C25 C 0.523411150 0.173940730 0.380535550 C26 C 0.605579140 0.226755550 0.543578760 C27 C 0.599136020 0.261774570 0.584909000 C28 C 0.400157990 0.259825620 0.364105890 C29 C 0.073890340 0.065756410 -0.261648830 C30 C -0.042064850 0.067613920 -0.386198150 C31 C -0.036113350 0.127720210 -0.296643910 C32 C 0.396430350 0.060233740 0.692594010 C33 C 0.434265290 0.034626720 0.824022920 C34 C 0.574452940 0.018948480 0.721742650 C35 C 0.623079570 0.129772390 -0.179157510 C36 C 0.707614710 0.118493000 -0.227268220 C37 C 0.760432870 0.076008640 0.006439930 H1 H 0.656433350 0.032210090 0.495010920 H2 H 0.335624040 0.107133240 0.438663930 H3 H 0.717584710 0.050970750 0.259839360 H4 H 0.468323370 0.147847010 -0.071990730 H5 H 0.090737760 0.177945720 -0.088153030 H6 H 0.291822680 0.066624750 -0.021491400 H7 H 0.234185270 0.221381490 0.129067410 H8 H 0.603250480 0.160926580 0.450044990 H9 H -0.084513670 0.150969200 -0.317597060 H10 H 0.114942940 0.041415290 -0.250286300 H11 H 0.686273610 0.214418700 0.614983600 H12 H 0.323064100 0.274385990 0.299733550 H13 H 0.483665550 0.300843180 0.512351290 H14 H -0.171701230 0.102393130 -0.480299590 H15 H 0.833161500 0.082487370 -0.155472370 H16 H 0.817053070 0.055224420 0.072674480 H17 H 0.570661240 0.150705380 -0.253110670 H18 H 0.553772200 -0.003232820 0.919072700 H19 H 0.643302970 0.001916550 0.740940060 H20 H 0.327125430 0.075985380 0.683665960 N1 N -0.089727180 0.100626190 -0.392866200 N2 N 0.489724120 0.276088270 0.484764760 N3 N 0.525951180 0.014997780 0.826875190 N4 N 0.772983970 0.090790230 -0.123176590 O1 O 0.672660420 0.279810730 0.690435990 O2 O -0.101596170 0.045359520 -0.482183760 O3 O 0.398898940 0.028032060 0.928327550 O4 O 0.728973170 0.129301150 -0.341110970 #END data_SH1_00710 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 45.1315 _cell_length_b 35.0379 _cell_length_c 14.5238 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677271850 0.538117330 0.726415330 C2 C 0.686357860 0.523419330 0.821792800 C3 C 0.706010450 0.491076050 0.812913610 C4 C 0.716819110 0.473492850 0.889843920 C5 C 0.708584790 0.487252130 0.978777480 C6 C 0.688815400 0.519791620 0.988249210 C7 C 0.678041290 0.537308460 0.905075060 C8 C 0.693833300 0.510713760 0.662132970 C9 C 0.710589530 0.483297520 0.715148750 C10 C 0.727056500 0.456104780 0.671284840 C11 C 0.727592260 0.454974680 0.573022500 C12 C 0.710783060 0.482475390 0.519209000 C13 C 0.693789040 0.510542530 0.568718500 C14 C 0.643644250 0.538185210 0.711190360 C15 C 0.633505620 0.576206570 0.689048090 C16 C 0.604126840 0.582719140 0.672775840 C17 C 0.583583560 0.551794640 0.677775110 C18 C 0.593626980 0.513450330 0.700017050 C19 C 0.624800480 0.508097050 0.716574430 C20 C 0.685253780 0.580155850 0.710567490 C21 C 0.658984380 0.601907000 0.688669980 C22 C 0.661085820 0.640175310 0.671933190 C23 C 0.689325860 0.658463210 0.676228390 C24 C 0.715861560 0.636755290 0.698223900 C25 C 0.712458090 0.596518900 0.715268640 C26 C 0.743103110 0.654747280 0.702217520 C27 C 0.746926740 0.694754320 0.685476360 C28 C 0.692742010 0.697101230 0.659935000 C29 C 0.573547150 0.483701360 0.704675720 C30 C 0.542446320 0.488474790 0.688427220 C31 C 0.553613820 0.556749020 0.661935670 C32 C 0.680977510 0.532885950 1.074704170 C33 C 0.691472490 0.515825870 1.158245580 C34 C 0.718857200 0.470551040 1.058929290 C35 C 0.711457170 0.481131070 0.424073950 C36 C 0.728235120 0.453414960 0.373599610 C37 C 0.743868430 0.428084730 0.525060010 H1 H 0.731612770 0.449150270 0.885039170 H2 H 0.663277560 0.561609270 0.910803800 H3 H 0.739837350 0.435188540 0.709513970 H4 H 0.681113980 0.531280970 0.529732530 H5 H 0.595947030 0.611009840 0.656018060 H6 H 0.632694540 0.479696940 0.733262320 H7 H 0.641691490 0.657153430 0.655341960 H8 H 0.732005150 0.579871890 0.731763460 H9 H 0.544204790 0.584319070 0.644947130 H10 H 0.580792130 0.455054000 0.721169320 H11 H 0.762990160 0.638853880 0.718530440 H12 H 0.674183840 0.715444230 0.643098570 H13 H 0.721875180 0.741874840 0.652432760 H14 H 0.512874160 0.531028940 0.655401000 H15 H 0.755948810 0.407891870 0.398030840 H16 H 0.757028310 0.406528180 0.559563650 H17 H 0.699026530 0.501465560 0.383373000 H18 H 0.718374650 0.471683530 1.200028400 H19 H 0.733661810 0.446202060 1.058326390 H20 H 0.666278500 0.557083870 1.082519090 N1 N 0.534788980 0.527139010 0.667099420 N2 N 0.719578810 0.713557450 0.664456800 N3 N 0.710744030 0.484091580 1.141684450 N4 N 0.743968310 0.427692380 0.432593810 O1 O 0.769702170 0.713597380 0.687063980 O2 O 0.522790030 0.464512730 0.690628570 O3 O 0.686096360 0.524859590 1.237767760 O4 O 0.730488270 0.449497870 0.290302540 #END data_SH1_00711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.9898 _cell_length_b 31.6745 _cell_length_c 9.0881 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.738167980 0.601805580 0.883336690 C2 C 0.674244640 0.614943860 0.766144130 C3 C 0.590258330 0.606770270 0.817410360 C4 C 0.523422310 0.616183840 0.729734530 C5 C 0.537099950 0.634090830 0.587566950 C6 C 0.621453380 0.642406740 0.535232110 C7 C 0.689723130 0.631924560 0.631820150 C8 C 0.681716360 0.585257410 1.006982960 C9 C 0.594833030 0.588594900 0.964887720 C10 C 0.533650370 0.575553240 1.059430470 C11 C 0.556090830 0.558664310 1.199652190 C12 C 0.643406860 0.555208650 1.242772760 C13 C 0.705466870 0.569383900 1.139195410 C14 C 0.801298340 0.568976880 0.828103500 C15 C 0.885589340 0.584797230 0.843609980 C16 C 0.951822670 0.560485470 0.800802920 C17 C 0.937213410 0.519472780 0.740858330 C18 C 0.852547880 0.503339700 0.724931170 C19 C 0.784939790 0.530192210 0.771656480 C20 C 0.795411450 0.638053200 0.932089590 C21 C 0.881984630 0.627095710 0.907279280 C22 C 0.943766160 0.655047390 0.943135150 C23 C 0.922257440 0.695029030 1.005068690 C24 C 0.835260070 0.706275710 1.030356810 C25 C 0.772541960 0.675717050 0.990712710 C26 C 0.815110940 0.745083120 1.090379970 C27 C 0.876645860 0.775898620 1.130509790 C28 C 0.982205090 0.724519570 1.043370570 C29 C 0.839090640 0.463574470 0.666753400 C30 C 0.905564700 0.436401960 0.619645230 C31 C 1.001883400 0.493525380 0.695789120 C32 C 0.634006290 0.659752810 0.397354050 C33 C 0.566863410 0.670389630 0.299695720 C34 C 0.471791260 0.644227960 0.494271350 C35 C 0.664459930 0.538808620 1.378838780 C36 C 0.603588330 0.524541200 1.483356890 C37 C 0.496778430 0.544990020 1.299623880 H1 H 0.459725730 0.610350120 0.765664140 H2 H 0.753063460 0.637909090 0.594641830 H3 H 0.467939050 0.577724230 1.030450700 H4 H 0.770901980 0.567046900 1.169454960 H5 H 1.015731750 0.571636140 0.811288180 H6 H 0.721376060 0.518689580 0.760596450 H7 H 1.009261020 0.647579970 0.925596040 H8 H 0.707332730 0.683555780 1.008800830 H9 H 1.066860420 0.502985280 0.703655150 H10 H 0.776322550 0.451267410 0.654438510 H11 H 0.750555490 0.753766350 1.109647060 H12 H 1.048475040 0.718794570 1.028350820 H13 H 1.004497280 0.783304680 1.129140940 H14 H 1.034058140 0.436289940 0.607049010 H15 H 0.475818560 0.519292720 1.503315150 H16 H 0.430331970 0.546393400 1.276665250 H17 H 0.729259100 0.536098940 1.412008850 H18 H 0.438279970 0.668368200 0.293481980 H19 H 0.406988010 0.639105670 0.524271680 H20 H 0.696533520 0.666068790 0.357348220 N1 N 0.986312520 0.455081490 0.639789260 N2 N 0.960176660 0.761892210 1.101426130 N3 N 0.486489920 0.661040480 0.361091860 N4 N 0.519678920 0.529239080 1.430779690 O1 O 0.866325900 0.810916710 1.183902860 O2 O 0.901245230 0.400971290 0.567026870 O3 O 0.570373290 0.685726430 0.176484100 O4 O 0.614717260 0.509614070 1.605764580 #END data_SH1_00712 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.3089 _cell_length_b 13.1453 _cell_length_c 29.7113 _cell_angle_alpha 90.0 _cell_angle_beta 46.8251 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315749700 0.851816840 0.211862710 C2 C 0.358490010 0.754964850 0.177796560 C3 C 0.344536470 0.715056340 0.141845210 C4 C 0.377311970 0.628622100 0.107726340 C5 C 0.425282670 0.578168110 0.107847920 C6 C 0.439588680 0.617893100 0.143918100 C7 C 0.403715620 0.709177230 0.179065530 C8 C 0.275903190 0.862945550 0.191526300 C9 C 0.293969420 0.781180020 0.150249000 C10 C 0.264268370 0.776448190 0.126512260 C11 C 0.215422910 0.852614560 0.142720240 C12 C 0.196987360 0.935134090 0.184238590 C13 C 0.229729430 0.936662280 0.207991660 C14 C 0.267884170 0.844616040 0.282082800 C15 C 0.283856290 0.924833570 0.304009150 C16 C 0.247206360 0.932526000 0.365483550 C17 C 0.193188850 0.860992510 0.407766460 C18 C 0.176819480 0.780059100 0.386033630 C19 C 0.216959190 0.775264580 0.320832970 C20 C 0.360739580 0.944733000 0.196037350 C21 C 0.340716630 0.986136590 0.251320310 C22 C 0.374323330 1.069572650 0.247694610 C23 C 0.429188940 1.115406590 0.189092230 C24 C 0.449624800 1.074156780 0.133254460 C25 C 0.412581780 0.986179420 0.139562110 C26 C 0.502837160 1.119120780 0.076728900 C27 C 0.540299240 1.206686530 0.069537990 C28 C 0.464974830 1.199915520 0.182725070 C29 C 0.124399460 0.711181070 0.427373370 C30 C 0.083903430 0.714727820 0.492409320 C31 C 0.154440350 0.865193280 0.470447370 C32 C 0.486134060 0.568434320 0.143718130 C33 C 0.522321200 0.477521120 0.109039250 C34 C 0.459903740 0.490460420 0.074188120 C35 C 0.149626370 1.008515200 0.199633820 C36 C 0.116510500 1.008259780 0.176462410 C37 C 0.183787580 0.851567290 0.120066410 H1 H 0.367736810 0.597098420 0.080334140 H2 H 0.413738340 0.739910470 0.206238250 H3 H 0.276957500 0.715824280 0.095415170 H4 H 0.216612630 0.997626750 0.239019700 H5 H 0.258187090 0.992070840 0.383125380 H6 H 0.205488000 0.715413180 0.303784140 H7 H 0.360276430 1.102133890 0.288527510 H8 H 0.427105110 0.954379330 0.098419060 H9 H 0.163088810 0.922913660 0.490643050 H10 H 0.111798030 0.650663890 0.411677650 H11 H 0.518454080 1.089018870 0.034888700 H12 H 0.453215140 1.235612750 0.221837770 H13 H 0.542319560 1.303341840 0.122778380 H14 H 0.075804160 0.800534160 0.555007180 H15 H 0.115097240 0.922845240 0.119285220 H16 H 0.194442530 0.792961410 0.088899620 H17 H 0.135545130 1.070252210 0.230495950 H18 H 0.529884360 0.380371810 0.050368150 H19 H 0.452401790 0.455600630 0.046038160 H20 H 0.497154980 0.597365730 0.170401600 N1 N 0.103921000 0.796889000 0.509168880 N2 N 0.516382530 1.241460060 0.127013870 N3 N 0.504756700 0.444579790 0.075162080 N4 N 0.138026430 0.924217010 0.136089560 O1 O 0.587830650 1.252515840 0.022354330 O2 O 0.036728770 0.658469580 0.532975430 O3 O 0.564246570 0.427660780 0.105356130 O4 O 0.074228240 1.068531420 0.186768500 #END data_SH1_00713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.4461 _cell_length_b 14.4039 _cell_length_c 21.3758 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128840650 0.553216890 0.313900050 C2 C 0.073499640 0.534668310 0.350055540 C3 C 0.049379790 0.446504860 0.331630690 C4 C -0.000231930 0.416278590 0.358231890 C5 C -0.027988380 0.472233960 0.404206680 C6 C -0.003962300 0.561044360 0.422986020 C7 C 0.048380150 0.589731330 0.393562120 C8 C 0.133742980 0.466236830 0.272864860 C9 C 0.086270640 0.404598970 0.284367370 C10 C 0.082241210 0.322595130 0.252573800 C11 C 0.125127010 0.298309100 0.208057540 C12 C 0.173028720 0.360000610 0.196235100 C13 C 0.175296040 0.445569490 0.230944180 C14 C 0.127465900 0.643758350 0.276172450 C15 C 0.173556360 0.704030100 0.295236040 C16 C 0.180248360 0.788733430 0.267448610 C17 C 0.141513880 0.817175760 0.219596090 C18 C 0.095026950 0.756878530 0.200163950 C19 C 0.089827140 0.668354160 0.230900740 C20 C 0.180649510 0.568208690 0.356523880 C21 C 0.206121370 0.657769980 0.344439640 C22 C 0.253049500 0.685319000 0.377448460 C23 C 0.276661980 0.625197590 0.423818000 C24 C 0.251255630 0.534956720 0.436235000 C25 C 0.201868270 0.509200580 0.400181180 C26 C 0.274456950 0.477268050 0.481251440 C27 C 0.323578370 0.501696360 0.517597100 C28 C 0.324090550 0.649534320 0.458609070 C29 C 0.057754290 0.785092280 0.153770590 C30 C 0.062243960 0.872919770 0.122654700 C31 C 0.146282240 0.902112760 0.189887710 C32 C -0.031190620 0.614701500 0.467549840 C33 C -0.083300910 0.587317430 0.497340490 C34 C -0.078273510 0.445070730 0.432640340 C35 C 0.214333190 0.335811260 0.153026890 C36 C 0.212801120 0.250972630 0.118041430 C37 C 0.123190120 0.216226420 0.174563140 H1 H -0.019223780 0.350331630 0.345205570 H2 H 0.066924010 0.655758260 0.406986490 H3 H 0.047013970 0.275088760 0.260356700 H4 H 0.210706500 0.492441190 0.222741780 H5 H 0.214513260 0.835292250 0.280921090 H6 H 0.055412070 0.622471210 0.217023430 H7 H 0.272980290 0.752238810 0.369263440 H8 H 0.182354890 0.442154390 0.408797450 H9 H 0.179615620 0.951351890 0.201398230 H10 H 0.023015300 0.740737920 0.138959200 H11 H 0.255874940 0.409963710 0.490858920 H12 H 0.345724600 0.715390200 0.452460090 H13 H 0.380140140 0.609998780 0.527211320 H14 H 0.113043510 0.989412740 0.123510230 H15 H 0.162365470 0.134889080 0.108644910 H16 H 0.089068930 0.166218880 0.180387170 H17 H 0.250158870 0.381230550 0.143877220 H18 H -0.140283550 0.478668400 0.496333700 H19 H -0.099146630 0.380014710 0.421493680 H20 H -0.013667690 0.680908630 0.481861690 N1 N 0.109233050 0.927070710 0.145016700 N2 N 0.345394110 0.591602510 0.501941370 N3 N -0.103462280 0.499111750 0.475747970 N4 N 0.164129870 0.195151830 0.132975990 O1 O 0.347625370 0.456764380 0.558279590 O2 O 0.032060780 0.905020610 0.081383230 O3 O -0.110959240 0.628636860 0.536988410 O4 O 0.246585980 0.222495940 0.078982840 #END data_SH1_00714 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.2007 _cell_length_b 13.1866 _cell_length_c 25.913 _cell_angle_alpha 90.0 _cell_angle_beta 61.3788 _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 0.308974800 1.085642260 0.221457040 C2 C 0.345577130 1.178789470 0.221137070 C3 C 0.322297370 1.218718010 0.279951070 C4 C 0.348441960 1.302109120 0.289677240 C5 C 0.398756630 1.349374050 0.241479540 C6 C 0.422434260 1.309608620 0.182164300 C7 C 0.393289730 1.221599780 0.174257800 C8 C 0.262311700 1.076651080 0.286729660 C9 C 0.271313780 1.156171480 0.320116270 C10 C 0.234466810 1.162279860 0.379468450 C11 C 0.187166250 1.089773310 0.408175930 C12 C 0.177835110 1.009529540 0.374858560 C13 C 0.217874300 1.006422790 0.312440180 C14 C 0.280330700 1.097074930 0.181217300 C15 C 0.300555800 1.016630770 0.138106870 C16 C 0.280436620 1.012379990 0.097688010 C17 C 0.239418370 1.087723180 0.098349370 C18 C 0.218863680 1.168908220 0.141611070 C19 C 0.241399410 1.169988880 0.183226870 C20 C 0.347696160 0.990060220 0.196735830 C21 C 0.341807780 0.951103910 0.147607930 C22 C 0.372660240 0.865890530 0.118925800 C23 C 0.410639740 0.815778060 0.137768670 C24 C 0.416787070 0.854545440 0.187180230 C25 C 0.383322750 0.944542360 0.215914320 C26 C 0.453695890 0.805439850 0.205067620 C27 C 0.487348250 0.715810410 0.177020440 C28 C 0.442904410 0.729310920 0.110350700 C29 C 0.179130370 1.241491360 0.141869900 C30 C 0.156220160 1.241671930 0.100811380 C31 C 0.217602050 1.087100820 0.058500030 C32 C 0.471178020 1.355964950 0.135795130 C33 C 0.500764840 1.443593730 0.142802630 C34 C 0.426947000 1.433927310 0.248784590 C35 C 0.131894560 0.939688990 0.403092980 C36 C 0.091603690 0.941562520 0.465160310 C37 C 0.148552380 1.092353180 0.468114810 H1 H 0.331811930 1.333577780 0.333431010 H2 H 0.410335650 1.190886320 0.130329560 H3 H 0.240282710 1.221273700 0.405543810 H4 H 0.211593640 0.947115050 0.286879230 H5 H 0.294945310 0.952746420 0.064849380 H6 H 0.226567880 1.229969010 0.215810850 H7 H 0.369011380 0.835099720 0.081905700 H8 H 0.387347510 0.974540150 0.252850420 H9 H 0.230510590 1.029475300 0.024782250 H10 H 0.163549980 1.302229330 0.173883950 H11 H 0.458589060 0.833666400 0.241792230 H12 H 0.441009220 0.695224570 0.073215130 H13 H 0.501776950 0.620445160 0.108660900 H14 H 0.163299830 1.157907270 0.030785800 H15 H 0.076360830 1.025626200 0.537887190 H16 H 0.152219830 1.149462480 0.496314410 H17 H 0.124562800 0.879668740 0.378704950 H18 H 0.494571660 1.538757150 0.208402230 H19 H 0.412307710 1.468574980 0.291406990 H20 H 0.489152690 1.326974510 0.091477270 N1 N 0.179046290 1.158946620 0.060144660 N2 N 0.478302260 0.683736390 0.129005910 N3 N 0.474199010 1.476847800 0.202646370 N4 N 0.104439920 1.023153450 0.493963730 O1 O 0.521094700 0.666368080 0.188875720 O2 O 0.121254820 1.301352250 0.096852210 O3 O 0.543826900 1.490571110 0.105404940 O4 O 0.049762450 0.884364840 0.494655160 #END data_SH1_00715 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.5824 _cell_length_b 15.4928 _cell_length_c 18.2138 _cell_angle_alpha 90.0 _cell_angle_beta 70.1584 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.748297160 0.201813670 0.440249560 C2 C 0.790234670 0.150667150 0.493664340 C3 C 0.714940420 0.099057210 0.548040020 C4 C 0.736638920 0.048233040 0.601208420 C5 C 0.833908340 0.046485680 0.602666000 C6 C 0.910070790 0.098254240 0.548115600 C7 C 0.883445770 0.150695780 0.493260200 C8 C 0.641023310 0.173900190 0.469932120 C9 C 0.623574770 0.113278960 0.533504750 C10 C 0.532387350 0.080024950 0.568711330 C11 C 0.454719740 0.105502420 0.542328020 C12 C 0.471736380 0.166488180 0.478376450 C13 C 0.569103360 0.199643250 0.443261670 C14 C 0.761971440 0.299657100 0.444133750 C15 C 0.815756730 0.333150110 0.367547540 C16 C 0.836144350 0.419306620 0.357739130 C17 C 0.804027480 0.475826220 0.423473760 C18 C 0.749853630 0.442578050 0.500730320 C19 C 0.730263420 0.351319150 0.507954670 C20 C 0.799983040 0.183019020 0.353264770 C21 C 0.839035780 0.261728170 0.311905650 C22 C 0.888190570 0.259638760 0.233346660 C23 C 0.900668320 0.179403630 0.192542470 C24 C 0.861562660 0.099924870 0.233780610 C25 C 0.810352050 0.105599100 0.316518750 C26 C 0.874066990 0.022560110 0.193705080 C27 C 0.924814090 0.015637210 0.111388220 C28 C 0.949790570 0.173522520 0.113075530 C29 C 0.719080390 0.497874720 0.564002100 C30 C 0.737889760 0.588859010 0.557957900 C31 C 0.822602230 0.563543780 0.416918680 C32 C 1.004036390 0.096096690 0.550029150 C33 C 1.031911500 0.044322100 0.604186990 C34 C 0.859946340 -0.003747160 0.655212860 C35 C 0.396008360 0.190727340 0.453272430 C36 C 0.298646480 0.158431110 0.487490930 C37 C 0.361034120 0.073897310 0.575818190 H1 H 0.681409040 0.008867760 0.642675640 H2 H 0.939292700 0.189725190 0.452132520 H3 H 0.517376450 0.034391790 0.616571350 H4 H 0.583158830 0.245193170 0.395496410 H5 H 0.876425350 0.446076660 0.300830870 H6 H 0.689961530 0.325366600 0.565123540 H7 H 0.918224510 0.317845250 0.200930240 H8 H 0.780679580 0.046986480 0.348235740 H9 H 0.862431700 0.593816590 0.361629670 H10 H 0.678705960 0.473788810 0.621750100 H11 H 0.845251620 -0.036965920 0.223843040 H12 H 0.981276150 0.229437650 0.077768390 H13 H 0.996545910 0.093463380 0.017978880 H14 H 0.805442410 0.679371080 0.474418830 H15 H 0.220962540 0.075516760 0.574688600 H16 H 0.341816720 0.028243720 0.623730900 H17 H 0.407893550 0.236075410 0.405722770 H18 H 0.970442870 -0.041119650 0.693963730 H19 H 0.807921290 -0.044295040 0.697904510 H20 H 1.061264330 0.134375940 0.509685260 N1 N 0.791505290 0.615203140 0.479756630 N2 N 0.960452680 0.097173490 0.076191390 N3 N 0.952021280 -0.004133060 0.655272160 N4 N 0.289366150 0.098983610 0.549808750 O1 O 0.940238800 -0.048645700 0.070107010 O2 O 0.714526740 0.643524960 0.609344880 O3 O 1.111964630 0.037295930 0.611246440 O4 O 0.226541420 0.175081140 0.470335280 #END data_SH1_00716 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.2774 _cell_length_b 13.2434 _cell_length_c 36.0369 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.470495840 0.530807260 0.622298700 C2 C 0.514996110 0.625132850 0.632314080 C3 C 0.490038040 0.666621850 0.667167480 C4 C 0.522392040 0.751246960 0.681322810 C5 C 0.580837570 0.798249340 0.661499800 C6 C 0.606251040 0.756916650 0.626405260 C7 C 0.570352340 0.667648040 0.612690610 C8 C 0.417465700 0.522870190 0.655152580 C9 C 0.430320250 0.603999420 0.681153530 C10 C 0.388891440 0.611248040 0.712589680 C11 C 0.332999350 0.538333850 0.719547470 C12 C 0.319748520 0.456473280 0.693503130 C13 C 0.364884720 0.452209220 0.660803310 C14 C 0.431738810 0.539008440 0.584671940 C15 C 0.454506510 0.457800010 0.560517110 C16 C 0.426502570 0.450761760 0.525468420 C17 C 0.374749580 0.523959700 0.512921060 C18 C 0.351575530 0.605898050 0.537078670 C19 C 0.382707720 0.609945120 0.573742920 C20 C 0.517802500 0.436224470 0.617055150 C21 C 0.507208380 0.394863770 0.580345950 C22 C 0.544323500 0.310063790 0.569795920 C23 C 0.593493560 0.262766370 0.595211240 C24 C 0.604432970 0.303963950 0.632203810 C25 C 0.564023330 0.393411410 0.641962060 C26 C 0.652189360 0.257575880 0.656601550 C27 C 0.692880430 0.168535030 0.647389980 C28 C 0.632472810 0.176841090 0.586005540 C29 C 0.301419370 0.676386950 0.524653720 C30 C 0.269849970 0.673604920 0.488265720 C31 C 0.344639590 0.520484360 0.477738010 C32 C 0.662890070 0.803031320 0.607428660 C33 C 0.699275330 0.891898810 0.620634670 C34 C 0.615541370 0.884007620 0.674524440 C35 C 0.265483710 0.386250780 0.700508800 C36 C 0.220021290 0.389259570 0.732891240 C37 C 0.289454970 0.542019590 0.750901920 H1 H 0.504662350 0.783898890 0.707444080 H2 H 0.588578050 0.635758010 0.586563100 H3 H 0.397453480 0.671458870 0.732556910 H4 H 0.355786720 0.391689630 0.641067830 H5 H 0.442712170 0.390498420 0.506784030 H6 H 0.366073920 0.670526990 0.592144110 H7 H 0.537335770 0.277502940 0.542384040 H8 H 0.571480590 0.425195690 0.669433870 H9 H 0.358772260 0.462106920 0.457922510 H10 H 0.283803630 0.737662850 0.542413340 H11 H 0.660729340 0.287625800 0.684198740 H12 H 0.627691930 0.141072650 0.559068130 H13 H 0.706704810 0.071022730 0.603489080 H14 H 0.274288290 0.587233290 0.440852010 H15 H 0.205632080 0.475693460 0.779778500 H16 H 0.295524920 0.600359590 0.771761960 H17 H 0.255174270 0.325030720 0.681304260 H18 H 0.695486320 0.989446040 0.665040920 H19 H 0.600168440 0.919858780 0.700406930 H20 H 0.682223110 0.772879160 0.581286920 N1 N 0.296059410 0.590357320 0.466669470 N2 N 0.678370560 0.133936710 0.610468280 N3 N 0.670379320 0.926647050 0.655293010 N4 N 0.237277510 0.472403370 0.756741230 O1 O 0.736255680 0.121385700 0.666506300 O2 O 0.225442870 0.731263800 0.474362090 O3 O 0.749516030 0.938803310 0.606378660 O4 O 0.170814130 0.331862890 0.741930160 #END data_SH1_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.6119 _cell_length_b 16.8338 _cell_length_c 23.6718 _cell_angle_alpha 90.0 _cell_angle_beta 108.3748 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296911480 1.244336390 0.703082660 C2 C 0.299039170 1.260697040 0.767482980 C3 C 0.242451650 1.254198930 0.773154120 C4 C 0.234588970 1.266556210 0.827079290 C5 C 0.282517840 1.285878990 0.877620320 C6 C 0.339598230 1.292517780 0.872250650 C7 C 0.345597970 1.278929230 0.814467720 C8 C 0.233070320 1.227805930 0.672589330 C9 C 0.202057240 1.234053420 0.715048590 C10 C 0.144285970 1.221516950 0.697181260 C11 C 0.114873030 1.202255790 0.636465580 C12 C 0.145804290 1.195866600 0.593480770 C13 C 0.206622720 1.209637850 0.614554090 C14 C 0.319845300 1.313328790 0.674842990 C15 C 0.366739320 1.286740980 0.655185190 C16 C 0.393567470 1.338970670 0.628627220 C17 C 0.374998900 1.419734050 0.620454630 C18 C 0.327828030 1.446918890 0.640123230 C19 C 0.301002060 1.389558760 0.667853360 C20 C 0.335701690 1.175508740 0.697430140 C21 C 0.376450210 1.202349610 0.669018020 C22 C 0.415279360 1.150308430 0.659552780 C23 C 0.415315030 1.069489080 0.677877750 C24 C 0.374430270 1.042046790 0.706499210 C25 C 0.334412180 1.099214340 0.715440990 C26 C 0.374837090 0.963650050 0.724081050 C27 C 0.414330420 0.905906970 0.715563960 C28 C 0.453644970 1.014290190 0.669419910 C29 C 0.310179100 1.525262920 0.631990470 C30 C 0.336347930 1.583198480 0.604496480 C31 C 0.400583910 1.475116890 0.593845330 C32 C 0.385723910 1.311269560 0.921478140 C33 C 0.380592630 1.325001070 0.979330310 C34 C 0.277036910 1.299002810 0.933240880 C35 C 0.116906320 1.177174520 0.534785840 C36 C 0.056405710 1.163269990 0.512990410 C37 C 0.056460590 1.188968390 0.615944450 H1 H 0.192525720 1.262031290 0.832515240 H2 H 0.387847640 1.283620870 0.809622560 H3 H 0.120004020 1.225850880 0.728195500 H4 H 0.230396220 1.205133130 0.583130060 H5 H 0.428893850 1.320494670 0.613469830 H6 H 0.265757300 1.408759940 0.682808430 H7 H 0.446330910 1.168978000 0.638306930 H8 H 0.303601670 1.079815660 0.736710160 H9 H 0.435985490 1.460062930 0.577862620 H10 H 0.275111240 1.546102720 0.646463900 H11 H 0.344591780 0.942615700 0.745422350 H12 H 0.485566070 1.029541500 0.648480110 H13 H 0.480947300 0.898613680 0.680747620 H14 H 0.401220240 1.590876050 0.567195000 H15 H -0.012894270 1.161308850 0.543935180 H16 H 0.030067770 1.192493660 0.644860940 H17 H 0.139522620 1.172273830 0.502435910 H18 H 0.318461260 1.326612650 1.020588480 H19 H 0.236139380 1.295292210 0.941292390 H20 H 0.428386630 1.316353650 0.917965350 N1 N 0.382228580 1.550710060 0.586726390 N2 N 0.452711720 0.938640400 0.687113500 N3 N 0.322871220 1.317097740 0.980014120 N4 N 0.029902090 1.170934320 0.558580020 O1 O 0.418670410 0.835624140 0.729151420 O2 O 0.324506090 1.653460740 0.595037180 O3 O 0.417981570 1.341799140 1.025653640 O4 O 0.026522910 1.146506290 0.462545540 #END data_SH1_00718 loop_ _symmetry_equiv_pos_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 16.3625 _cell_length_b 30.3915 _cell_length_c 9.1113 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759508520 0.402823310 0.284875040 C2 C 0.820925380 0.388012690 0.402048780 C3 C 0.903558040 0.394328690 0.350268290 C4 C 0.968103020 0.383218100 0.437832340 C5 C 0.953381900 0.365378020 0.580382300 C6 C 0.870379900 0.358929760 0.633240510 C7 C 0.804516410 0.371165160 0.536761720 C8 C 0.815893200 0.418268250 0.160667140 C9 C 0.900476940 0.412857890 0.202466290 C10 C 0.961213910 0.424642630 0.107414890 C11 C 0.940589490 0.442286690 -0.033030580 C12 C 0.855592240 0.447826110 -0.075856650 C13 C 0.793912130 0.434904350 0.028242250 C14 C 0.700341360 0.366301030 0.237935510 C15 C 0.616838210 0.379879560 0.262571480 C16 C 0.553998010 0.352145920 0.228163380 C17 C 0.571360160 0.309796990 0.167876920 C18 C 0.655252650 0.295907100 0.142769070 C19 C 0.719243440 0.326340730 0.180883040 C20 C 0.700874570 0.438712070 0.338889790 C21 C 0.617164620 0.424218750 0.324394360 C22 C 0.554725680 0.451268700 0.366377890 C23 C 0.572709970 0.493813540 0.424497550 C24 C 0.656812300 0.508624830 0.439406020 C25 C 0.720362630 0.478887840 0.393575430 C26 C 0.673557640 0.549890140 0.495846070 C27 C 0.611143270 0.579934190 0.542040940 C28 C 0.511945590 0.522528710 0.468724800 C29 C 0.671395680 0.254824060 0.084320400 C30 C 0.608536410 0.224092790 0.045727790 C31 C 0.510170050 0.280416030 0.131024120 C32 C 0.856799760 0.341623170 0.771473100 C33 C 0.921551130 0.329253270 0.869023990 C34 C 1.016380340 0.353559560 0.673571690 C35 C 0.836285280 0.464949100 -0.212133160 C36 C 0.896811990 0.477989750 -0.317172920 C37 C 0.999548470 0.454755670 -0.133516040 H1 H 1.030745130 0.387637210 0.401518470 H2 H 0.742210680 0.366591440 0.574335090 H3 H 1.025212950 0.420910220 0.136166230 H4 H 0.730195450 0.438796060 -0.001796740 H5 H 0.490750030 0.361556950 0.245612500 H6 H 0.782180780 0.316546590 0.162935060 H7 H 0.491334840 0.441163480 0.356614900 H8 H 0.783446510 0.489375630 0.403872250 H9 H 0.446006870 0.288025620 0.146007690 H10 H 0.733616840 0.244166890 0.065191170 H11 H 0.735939340 0.561233010 0.507405140 H12 H 0.447666350 0.514214600 0.461534370 H13 H 0.485739390 0.583177490 0.555173120 H14 H 0.483073220 0.219474450 0.047809860 H15 H 1.021974460 0.480305870 -0.337790110 H16 H 1.064323870 0.451774390 -0.110817350 H17 H 0.773218000 0.469206690 -0.245088110 H18 H 1.047262050 0.328282270 0.874640390 H19 H 1.080048790 0.357232870 0.643197540 H20 H 0.795262740 0.336692210 0.811873590 N1 N 0.528277250 0.240787180 0.074474870 N2 N 0.530634350 0.562359810 0.523033870 N3 N 1.000745650 0.336847780 0.807110080 N4 N 0.978388070 0.471265100 -0.264860660 O1 O 0.618576680 0.616892910 0.593113450 O2 O 0.615429300 0.187210580 -0.006187820 O3 O 0.916954390 0.313778510 0.992523760 O4 O 0.887083230 0.493379620 -0.439816540 #END data_SH1_00719 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5925 _cell_length_b 24.4652 _cell_length_c 24.6295 _cell_angle_alpha 90.0 _cell_angle_beta 47.2698 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.050520430 0.187593620 0.896345310 C2 C 0.165718230 0.168995150 0.826754990 C3 C 0.234969270 0.162839440 0.842316340 C4 C 0.341473210 0.146502530 0.787726970 C5 C 0.383728950 0.135596460 0.715434280 C6 C 0.314512540 0.141701450 0.699364200 C7 C 0.202909950 0.159009220 0.758788970 C8 C 0.061390240 0.191401260 0.953299220 C9 C 0.171084030 0.176555890 0.919804700 C10 C 0.198651800 0.177164610 0.960957350 C11 C 0.118575270 0.192515500 1.037038130 C12 C 0.008008980 0.207508020 1.071124780 C13 C -0.016881060 0.206212910 1.025380210 C14 C 0.015354130 0.241536980 0.885895890 C15 C -0.084892310 0.233978150 0.901324750 C16 C -0.130830420 0.277058770 0.895343220 C17 C -0.079267190 0.329425910 0.873821600 C18 C 0.021636570 0.337341080 0.858210140 C19 C 0.066716360 0.290650920 0.865310460 C20 C -0.040370460 0.148431420 0.919415740 C21 C -0.119012470 0.176965910 0.921847530 C22 C -0.207108660 0.149603650 0.941221000 C23 C -0.220866560 0.092805030 0.958978870 C24 C -0.142051290 0.063816280 0.956653060 C25 C -0.050678570 0.094504600 0.935921360 C26 C -0.156139710 0.008804110 0.973945060 C27 C -0.246527470 -0.022416170 0.994689600 C28 C -0.308449330 0.063097210 0.978927380 C29 C 0.070903280 0.388228360 0.837413160 C30 C 0.027273900 0.435164060 0.830045660 C31 C -0.122161430 0.374435230 0.866909370 C32 C 0.356255570 0.131039960 0.629159350 C33 C 0.467082600 0.113783700 0.569327000 C34 C 0.490850180 0.118961400 0.658119750 C35 C -0.068923360 0.222306780 1.144853790 C36 C -0.045679400 0.223839060 1.191247100 C37 C 0.141972590 0.193846970 1.081269600 H1 H 0.395175180 0.141571690 0.797990410 H2 H 0.150087310 0.163778670 0.747826290 H3 H 0.280471700 0.166190170 0.937114330 H4 H -0.098917370 0.217267830 1.049854020 H5 H -0.206078950 0.272454560 0.906621330 H6 H 0.141932850 0.295781130 0.853883060 H7 H -0.267338070 0.170093800 0.943465830 H8 H 0.008918220 0.073563650 0.933895650 H9 H -0.196996490 0.372257450 0.877458330 H10 H 0.146014510 0.394557970 0.825674310 H11 H -0.097956150 -0.013157050 0.972384100 H12 H -0.371021810 0.081388160 0.982094450 H13 H -0.383729920 -0.011744110 1.009888060 H14 H -0.103903880 0.455963870 0.841640390 H15 H 0.082890230 0.209312830 1.184668850 H16 H 0.222170880 0.183321740 1.060469050 H17 H -0.151444770 0.233537520 1.170759900 H18 H 0.606991150 0.096821100 0.548996710 H19 H 0.548106590 0.113360460 0.665145000 H20 H 0.305433360 0.135455430 0.616614920 N1 N -0.071914190 0.423220250 0.846569810 N2 N -0.319334800 0.009697340 0.995341020 N3 N 0.528419840 0.108989580 0.590649000 N4 N 0.065029920 0.208443570 1.152684340 O1 O -0.267268570 -0.070792720 1.011001630 O2 O 0.063350600 0.481739830 0.812191360 O3 O 0.512622150 0.103268710 0.505564740 O4 O -0.106540570 0.236160190 1.256537880 #END data_SH1_00720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 50.572 _cell_length_b 11.6306 _cell_length_c 34.5147 _cell_angle_alpha 90.0 _cell_angle_beta 148.4681 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331602590 1.292715000 0.734209620 C2 C 0.316902260 1.204055610 0.684945170 C3 C 0.320629880 1.254070100 0.651388250 C4 C 0.309169740 1.189654560 0.605168760 C5 C 0.293531810 1.072964460 0.590301790 C6 C 0.289694840 1.022042800 0.623879280 C7 C 0.302194510 1.093535920 0.672163310 C8 C 0.344119760 1.398687550 0.725197610 C9 C 0.337299290 1.373247280 0.676039900 C10 C 0.346436920 1.456080350 0.660281590 C11 C 0.362723190 1.567579100 0.692625910 C12 C 0.369668810 1.593808610 0.742151840 C13 C 0.359533460 1.503567290 0.756964350 C14 C 0.289726900 1.314528680 0.711758590 C15 C 0.307928140 1.290362330 0.773110270 C16 C 0.276576730 1.304188240 0.765060710 C17 C 0.225875160 1.342568800 0.695836310 C18 C 0.207294300 1.367065580 0.633844010 C19 C 0.241822390 1.351123810 0.645173110 C20 C 0.375663620 1.253556410 0.814938840 C21 C 0.360549650 1.253022790 0.836290410 C22 C 0.394215340 1.220708780 0.906304670 C23 C 0.444266480 1.187568120 0.958049910 C24 C 0.459747990 1.187896240 0.936955420 C25 C 0.422864370 1.222663510 0.862543540 C26 C 0.508311900 1.155629870 0.987495550 C27 C 0.545532070 1.120766180 1.061775640 C28 C 0.479868060 1.154077460 1.029602520 C29 C 0.158125390 1.404201620 0.567040380 C30 C 0.123216180 1.420556030 0.554717830 C31 C 0.192526170 1.358061890 0.684603680 C32 C 0.274506830 0.908954160 0.609104670 C33 C 0.261912030 0.836483980 0.561210140 C34 C 0.281472200 1.003847350 0.543974070 C35 C 0.385458600 1.702068240 0.773186410 C36 C 0.395727030 1.792955920 0.759100270 C37 C 0.372515130 1.654629410 0.678612330 H1 H 0.311665010 1.225192870 0.579269840 H2 H 0.299553890 1.057013630 0.697701390 H3 H 0.341600130 1.439155970 0.623537790 H4 H 0.364505980 1.521560110 0.793764990 H5 H 0.289326010 1.286614600 0.810282310 H6 H 0.228626560 1.368962050 0.599560560 H7 H 0.383802820 1.219570720 0.923716590 H8 H 0.433738020 1.223448330 0.845832010 H9 H 0.203159540 1.341879880 0.727711160 H10 H 0.143922210 1.422679040 0.520554180 H11 H 0.520218720 1.155569850 0.972358800 H12 H 0.471604130 1.151283110 1.050019870 H13 H 0.552512900 1.098892540 1.129414600 H14 H 0.120864150 1.405371640 0.611153530 H15 H 0.394877180 1.821974770 0.699229450 H16 H 0.368331610 1.642673140 0.642415040 H17 H 0.390744140 1.722482800 0.810118000 H18 H 0.258105360 0.844350460 0.496965370 H19 H 0.283275620 1.034685500 0.516630570 H20 H 0.271527930 0.870222000 0.633811620 N1 N 0.145034500 1.394266860 0.618890800 N2 N 0.526681180 1.123314840 1.077117350 N3 N 0.266865520 0.894351180 0.530971740 N4 N 0.387798770 1.758719380 0.709811210 O1 O 0.589216660 1.090710090 1.110841760 O2 O 0.079265740 1.452707880 0.498563810 O3 O 0.248156150 0.736192870 0.544216180 O4 O 0.409739570 1.891139190 0.783170230 #END data_SH1_00721 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 56.1553 _cell_length_b 18.4477 _cell_length_c 12.4443 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304689420 0.608966580 0.520015330 C2 C 0.321844420 0.673655970 0.519128040 C3 C 0.345134260 0.651115530 0.482817380 C4 C 0.363198960 0.700486330 0.475927940 C5 C 0.358918000 0.774261610 0.504772220 C6 C 0.335522950 0.797344940 0.541382390 C7 C 0.317095690 0.743235680 0.547206300 C8 C 0.320670150 0.547086050 0.480339330 C9 C 0.344414870 0.573613660 0.459058860 C10 C 0.361590160 0.527227100 0.422811140 C11 C 0.355929830 0.452607880 0.406151590 C12 C 0.332069910 0.425520340 0.427399230 C13 C 0.314621050 0.476590360 0.465491620 C14 C 0.293676520 0.594480750 0.630732630 C15 C 0.268005330 0.597600890 0.624467880 C16 C 0.254588940 0.586224190 0.714465160 C17 C 0.266074040 0.571271480 0.814408910 C18 C 0.291903690 0.568041780 0.821323240 C19 C 0.305224490 0.580428020 0.724205240 C20 C 0.282565950 0.620663150 0.449854170 C21 C 0.261201910 0.613635930 0.513710530 C22 C 0.239378820 0.622074170 0.466860740 C23 C 0.237836350 0.637840750 0.354739910 C24 C 0.259261710 0.644989530 0.289960700 C25 C 0.281816650 0.635592470 0.343151310 C26 C 0.257568320 0.660277000 0.181440250 C27 C 0.235285880 0.669815900 0.127105930 C28 C 0.216226140 0.646933890 0.303176270 C29 C 0.302848160 0.553515210 0.918512570 C30 C 0.289892640 0.541052230 1.015997400 C31 C 0.253379990 0.559317960 0.907975580 C32 C 0.331567850 0.868925780 0.569133160 C33 C 0.349681610 0.923535500 0.563866670 C34 C 0.376542980 0.826492390 0.499357550 C35 C 0.326775400 0.353153670 0.410988760 C36 C 0.343901000 0.301528300 0.373127500 C37 C 0.372610590 0.403280340 0.369588030 H1 H 0.380851650 0.684937200 0.448895770 H2 H 0.299535830 0.759461070 0.574328070 H3 H 0.379558990 0.545794090 0.406225240 H4 H 0.296733110 0.457365650 0.481770620 H5 H 0.235280500 0.588275400 0.711899600 H6 H 0.324504620 0.578238590 0.727827810 H7 H 0.223065220 0.617067360 0.513045690 H8 H 0.297984530 0.640720980 0.296115720 H9 H 0.234093770 0.560690980 0.910210190 H10 H 0.322060890 0.550985720 0.924529030 H11 H 0.273404720 0.665710040 0.132500360 H12 H 0.199383080 0.642562120 0.345183670 H13 H 0.199399240 0.668328580 0.160486090 H14 H 0.255213440 0.536678910 1.069026980 H15 H 0.379120960 0.297637390 0.327836840 H16 H 0.390804540 0.418725090 0.351740850 H17 H 0.309072730 0.332438500 0.426557360 H18 H 0.385029470 0.933400080 0.522788590 H19 H 0.394478300 0.814107330 0.472976740 H20 H 0.314221520 0.886673130 0.596475190 N1 N 0.264652380 0.545361590 1.000885620 N2 N 0.215304070 0.661745520 0.197591820 N3 N 0.372014460 0.895503290 0.527002750 N4 N 0.366789830 0.333391820 0.354622920 O1 O 0.231634910 0.683349160 0.032412320 O2 O 0.297573240 0.527866740 1.105757940 O3 O 0.348266950 0.987901420 0.586133070 O4 O 0.341287140 0.236823590 0.355811770 #END data_SH1_00722 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 32.9119 _cell_length_b 12.3024 _cell_length_c 25.1483 _cell_angle_alpha 90.0 _cell_angle_beta 155.548 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.543621850 0.126437950 0.216854100 C2 C 0.595940120 0.108487800 0.332465000 C3 C 0.634607380 0.210035560 0.398386300 C4 C 0.684208430 0.212520530 0.504667780 C5 C 0.697532030 0.114399660 0.549998220 C6 C 0.658816220 0.011892290 0.484140260 C7 C 0.607112950 0.013638870 0.372627910 C8 C 0.556546700 0.249070190 0.223804220 C9 C 0.610479970 0.296120170 0.331845010 C10 C 0.630266500 0.404967110 0.355907060 C11 C 0.597378810 0.471675440 0.273813840 C12 C 0.543058170 0.424888640 0.164893810 C13 C 0.524121550 0.309801380 0.143709300 C14 C 0.586147860 0.057760280 0.222131470 C15 C 0.510716600 -0.010247810 0.109372910 C16 C 0.532885950 -0.078287180 0.094573160 C17 C 0.630779410 -0.081696040 0.190975740 C18 C 0.707079270 -0.013475940 0.304716080 C19 C 0.679942970 0.056774950 0.315743160 C20 C 0.435847530 0.090415760 0.089021330 C21 C 0.418683160 0.009745180 0.027866970 C22 C 0.327138220 -0.033596210 -0.087639230 C23 C 0.248815340 0.001254700 -0.147288290 C24 C 0.265540480 0.082416230 -0.086309460 C25 C 0.363304230 0.125559820 0.035320190 C26 C 0.189176710 0.115590420 -0.144894220 C27 C 0.091415020 0.073584310 -0.265895480 C28 C 0.154750110 -0.039878210 -0.264103940 C29 C 0.801651980 -0.017398130 0.397499720 C30 C 0.830045540 -0.086784350 0.388212680 C31 C 0.657310610 -0.148988370 0.180943990 C32 C 0.672138080 -0.082669880 0.528849970 C33 C 0.723382640 -0.086011070 0.639640870 C34 C 0.747126820 0.112182690 0.657051470 C35 C 0.511535580 0.490222770 0.085980570 C36 C 0.529683210 0.604889560 0.105535900 C37 C 0.615342170 0.582267180 0.293655950 H1 H 0.713967620 0.287736750 0.555900560 H2 H 0.577726200 -0.062042120 0.322284510 H3 H 0.670636880 0.442293600 0.436422010 H4 H 0.483717910 0.273486930 0.062947330 H5 H 0.477568460 -0.130190630 0.010780460 H6 H 0.735880350 0.108226080 0.399919210 H7 H 0.312330500 -0.094298910 -0.135555570 H8 H 0.377144700 0.186169960 0.082204480 H9 H 0.605224070 -0.202496750 0.099513070 H10 H 0.858982040 0.033046650 0.482512400 H11 H 0.200839940 0.175947890 -0.100322170 H12 H 0.135713880 -0.100579080 -0.316257300 H13 H 0.013794910 -0.036194790 -0.403569680 H14 H 0.768750990 -0.200068540 0.264973710 H15 H 0.597021510 0.723996210 0.230140420 H16 H 0.655243810 0.623882320 0.372420020 H17 H 0.471052120 0.456214290 0.004659030 H18 H 0.795001010 0.017819440 0.776054130 H19 H 0.778362230 0.184709860 0.711918900 H20 H 0.643614940 -0.159393650 0.480538700 N1 N 0.749968400 -0.150525040 0.273106850 N2 N 0.082467350 -0.005619080 -0.317999930 N3 N 0.758576650 0.018688330 0.697557450 N4 N 0.583522320 0.643061210 0.214876490 O1 O 0.018745390 0.096585930 -0.326308880 O2 O 0.910649750 -0.097061600 0.463534620 O3 O 0.739520490 -0.164064770 0.687612010 O4 O 0.505626350 0.670204410 0.042676680 #END data_SH1_00723 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3168 _cell_length_b 14.5507 _cell_length_c 28.9056 _cell_angle_alpha 90.0 _cell_angle_beta 60.012 _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 0.255315700 0.783803570 0.886911320 C2 C 0.142723220 0.768591510 0.878797240 C3 C 0.032316040 0.746547660 0.929050880 C4 C -0.079031320 0.730285990 0.930913120 C5 C -0.085510440 0.735201110 0.883014160 C6 C 0.025223520 0.757353600 0.832289780 C7 C 0.140241480 0.773902980 0.832473470 C8 C 0.197412050 0.768090170 0.947160100 C9 C 0.065801520 0.746246630 0.970912380 C10 C -0.004172040 0.729616640 1.024496640 C11 C 0.053466740 0.733968390 1.056751290 C12 C 0.185882200 0.755911660 1.033122910 C13 C 0.255459030 0.772847090 0.976492310 C14 C 0.365774930 0.719574200 0.852995880 C15 C 0.476988730 0.772424140 0.819014730 C16 C 0.586716180 0.728572990 0.785347260 C17 C 0.590710440 0.630488900 0.783986840 C18 C 0.479150880 0.576843340 0.818076010 C19 C 0.365906370 0.626331860 0.852823540 C20 C 0.315341820 0.878969770 0.868683380 C21 C 0.446105900 0.870027700 0.828619230 C22 C 0.517677460 0.946773290 0.806816440 C23 C 0.462537260 1.035575000 0.823835580 C24 C 0.330989600 1.045109030 0.864141710 C25 C 0.259662510 0.962132210 0.885867260 C26 C 0.278510370 1.131436760 0.880336010 C27 C 0.347983990 1.214781440 0.859174610 C28 C 0.530541140 1.115538220 0.803119680 C29 C 0.484039170 0.481880530 0.816449740 C30 C 0.595851320 0.431428760 0.782135330 C31 C 0.699194330 0.582546710 0.750704420 C32 C 0.017928280 0.761927660 0.786134210 C33 C -0.095676450 0.745673130 0.785163270 C34 C -0.195702560 0.719375460 0.882572590 C35 C 0.240779610 0.759957160 1.064722140 C36 C 0.173070660 0.743314280 1.121136460 C37 C -0.012846660 0.717762680 1.111166660 H1 H -0.163305170 0.713596140 0.968150410 H2 H 0.223776120 0.790521480 0.795013370 H3 H -0.103189540 0.713069180 1.043308790 H4 H 0.354317670 0.789308100 0.958175520 H5 H 0.671550540 0.766679930 0.759420650 H6 H 0.281779710 0.587469600 0.878527990 H7 H 0.616104000 0.941918930 0.776662740 H8 H 0.161421580 0.967908790 0.915971710 H9 H 0.786588930 0.616932110 0.723992710 H10 H 0.401544510 0.441307050 0.841659720 H11 H 0.180691260 1.139295430 0.910307910 H12 H 0.629018220 1.114877530 0.772952690 H13 H 0.526752580 1.256379590 0.804471170 H14 H 0.780118970 0.455700160 0.725748320 H15 H -0.005499330 0.710348500 1.180365290 H16 H -0.111807710 0.700955600 1.132073730 H17 H 0.339262030 0.776229540 1.047534100 H18 H -0.280192690 0.712763440 0.836963580 H19 H -0.282639150 0.702462550 0.918511650 H20 H 0.099787340 0.778363420 0.748174440 N1 N 0.700248940 0.490249740 0.750254740 N2 N 0.476240020 1.198172740 0.819865810 N3 N -0.199080190 0.724456900 0.836915860 N4 N 0.043787400 0.722332080 1.140537730 O1 O 0.311898270 1.294178690 0.870336600 O2 O 0.611199600 0.348272310 0.777310530 O3 O -0.113190530 0.747790490 0.747132320 O4 O 0.211320780 0.744943400 1.152823210 #END data_SH1_00724 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.721 _cell_length_b 17.0611 _cell_length_c 52.043 _cell_angle_alpha 90.0 _cell_angle_beta 18.4782 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278218490 1.227754520 0.634841580 C2 C 0.177135500 1.291461500 0.695780440 C3 C 0.062688530 1.263659060 0.777743920 C4 C -0.039884750 1.311327150 0.841782190 C5 C -0.033225200 1.388546100 0.827197000 C6 C 0.081648060 1.416931360 0.744867260 C7 C 0.187054620 1.364426760 0.679519850 C8 C 0.209270770 1.160611050 0.690758610 C9 C 0.082368190 1.183536950 0.774669110 C10 C 0.004113290 1.132210710 0.834907110 C11 C 0.048464950 1.056019980 0.814430590 C12 C 0.176072160 1.032536180 0.730109760 C13 C 0.254758130 1.088763710 0.668937410 C14 C 0.329484020 1.204961380 0.576845520 C15 C 0.463237160 1.216947510 0.493742770 C16 C 0.528109560 1.200244190 0.431933730 C17 C 0.463032140 1.170950840 0.449972750 C18 C 0.328421360 1.158734850 0.533467760 C19 C 0.264428290 1.177239190 0.596366320 C20 C 0.396984340 1.254006010 0.575982080 C21 C 0.504569580 1.246981990 0.493213970 C22 C 0.620513620 1.267391140 0.430749520 C23 C 0.634577640 1.295623000 0.447773210 C24 C 0.526723820 1.302847440 0.530924480 C25 C 0.406636200 1.280567970 0.594543230 C26 C 0.541376260 1.330264580 0.546743600 C27 C 0.660108160 1.352721400 0.484245870 C28 C 0.749666650 1.317123520 0.386937950 C29 C 0.266303160 1.130334050 0.550273010 C30 C 0.328376820 1.111597610 0.488502700 C31 C 0.523960860 1.153057850 0.389832460 C32 C 0.087093320 1.491814190 0.731413470 C33 C -0.016813860 1.544896530 0.795657830 C34 C -0.134141470 1.439258710 0.889701950 C35 C 0.218088880 0.958609060 0.710940590 C36 C 0.141170300 0.901867980 0.770968710 C37 C -0.026653860 1.001742710 0.872904180 H1 H -0.126947680 1.291844190 0.903917380 H2 H 0.273503980 1.384593180 0.617718440 H3 H -0.091608870 1.147998670 0.898396360 H4 H 0.350202150 1.072278810 0.605728100 H5 H 0.628594780 1.208734950 0.369005810 H6 H 0.164032000 1.168506820 0.658993410 H7 H 0.702804810 1.262661830 0.368055170 H8 H 0.325150060 1.285555700 0.656925730 H9 H 0.624072970 1.160350250 0.326031280 H10 H 0.166130190 1.121026720 0.612206230 H11 H 0.461713690 1.335866690 0.608413000 H12 H 0.834933590 1.313644840 0.323327770 H13 H 0.844808780 1.359130190 0.359772970 H14 H 0.505749830 1.112633850 0.364122310 H15 H -0.038136660 0.891092980 0.895124880 H16 H -0.122883670 1.014252850 0.937162920 H17 H 0.312893430 0.940545590 0.648375080 H18 H -0.199614530 1.548342410 0.920361280 H19 H -0.223302820 1.422998480 0.952855990 H20 H 0.172136210 1.513515530 0.670374950 N1 N 0.460368790 1.125579640 0.408558350 N2 N 0.760151930 1.343505090 0.404712660 N3 N -0.125232880 1.511590470 0.874209450 N4 N 0.017542380 0.930482840 0.851897020 O1 O 0.684188120 1.377533060 0.490909630 O2 O 0.283618340 1.086374650 0.496050220 O3 O -0.022869630 1.611822210 0.791113470 O4 O 0.167895840 0.835361090 0.761302700 #END data_SH1_00725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.496 _cell_length_b 13.7916 _cell_length_c 29.4039 _cell_angle_alpha 90.0 _cell_angle_beta 97.7386 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756921150 0.663028090 0.582323190 C2 C 0.699659800 0.557985240 0.585039720 C3 C 0.702094950 0.509690070 0.541535490 C4 C 0.655405200 0.415101720 0.536379010 C5 C 0.604345260 0.364480240 0.574151090 C6 C 0.601585270 0.412615180 0.618040370 C7 C 0.651950620 0.512300950 0.621697650 C8 C 0.792305270 0.669554140 0.532625140 C9 C 0.758834790 0.578005180 0.509441160 C10 C 0.782255990 0.567823890 0.464631310 C11 C 0.839859210 0.648007800 0.440954220 C12 C 0.873803800 0.740369770 0.464066310 C13 C 0.847126760 0.747346090 0.511276840 C14 C 0.634676530 0.737870830 0.593793350 C15 C 0.701815520 0.797834970 0.631816000 C16 C 0.612670970 0.869564420 0.647708810 C17 C 0.453249180 0.884812550 0.626549770 C18 C 0.384883560 0.824747660 0.588264210 C19 C 0.483729100 0.750160270 0.572819180 C20 C 0.901048770 0.686683130 0.617843720 C21 C 0.864922690 0.766488790 0.646544060 C22 C 0.977307200 0.799487330 0.680636360 C23 C 1.130180780 0.754704210 0.687685880 C24 C 1.167396110 0.674350890 0.658933970 C25 C 1.044892820 0.642321350 0.623490390 C26 C 1.315817010 0.631486100 0.666056000 C27 C 1.439217750 0.662349140 0.701150200 C28 C 1.248351670 0.785126370 0.721672990 C29 C 0.230370290 0.840128010 0.568015570 C30 C 0.130197640 0.913976310 0.582910410 C31 C 0.357700640 0.956339120 0.641221280 C32 C 0.551907660 0.362927450 0.654400480 C33 C 0.501358200 0.263725190 0.651413140 C34 C 0.555820680 0.268727820 0.570857200 C35 C 0.929565060 0.817564730 0.440820350 C36 C 0.956834410 0.812001620 0.393842430 C37 C 0.865711620 0.641774540 0.395605910 H1 H 0.656133690 0.377184270 0.504061340 H2 H 0.650688170 0.549368410 0.654169380 H3 H 0.758025660 0.499831960 0.446442030 H4 H 0.871781640 0.815666510 0.529067320 H5 H 0.660309150 0.915592040 0.676217360 H6 H 0.434745960 0.704653140 0.544310030 H7 H 0.953152220 0.859311620 0.702661850 H8 H 1.070517410 0.582493700 0.601711430 H9 H 0.398896290 1.004397690 0.669489500 H10 H 0.178356440 0.795833560 0.539498300 H11 H 1.344734290 0.571633640 0.644849990 H12 H 1.230971800 0.844428420 0.744657940 H13 H 1.476940100 0.764396680 0.752517420 H14 H 0.138994140 1.021623040 0.631646670 H15 H 0.938560820 0.713167870 0.340965530 H16 H 0.843596120 0.575801860 0.375754420 H17 H 0.955197920 0.886620020 0.457704010 H18 H 0.473019350 0.152764610 0.604232140 H19 H 0.554083500 0.227286200 0.539481500 H20 H 0.549407220 0.398075890 0.687212540 N1 N 0.208135500 0.969063680 0.620673780 N2 N 1.391095070 0.741648730 0.727535850 N3 N 0.508360800 0.222897880 0.606952080 N4 N 0.919989430 0.718377810 0.374184780 O1 O 1.573704590 0.630248890 0.710562640 O2 O -0.006951240 0.934090000 0.567787150 O3 O 0.455416070 0.212830710 0.680993860 O4 O 1.005409300 0.874876620 0.369975030 #END data_SH1_00726 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 34.7411 _cell_length_b 12.7991 _cell_length_c 17.0125 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.102754300 0.720554690 0.489209290 C2 C 0.125765990 0.791329880 0.433676090 C3 C 0.131378200 0.892943360 0.468849510 C4 C 0.151253740 0.968411280 0.429150890 C5 C 0.166386410 0.946246630 0.352916760 C6 C 0.160852650 0.844151820 0.317144700 C7 C 0.139711260 0.767356390 0.361399750 C8 C 0.095825970 0.792603490 0.559841830 C9 C 0.113047200 0.893721280 0.546107110 C10 C 0.110274830 0.970147740 0.601865630 C11 C 0.090312200 0.949463530 0.673564060 C12 C 0.072906960 0.847876800 0.687796930 C13 C 0.076635970 0.770036080 0.627192870 C14 C 0.065468300 0.678838070 0.452540300 C15 C 0.065402680 0.565955740 0.453073610 C16 C 0.034727610 0.512478710 0.422998720 C17 C 0.002841830 0.568729120 0.391155640 C18 C 0.002705520 0.682344720 0.390424620 C19 C 0.035714550 0.734980990 0.422804210 C20 C 0.123965200 0.619442580 0.510765230 C21 C 0.101222990 0.529585540 0.488724120 C22 C 0.114806780 0.431167880 0.502695140 C23 C 0.151510780 0.417774610 0.539096360 C24 C 0.174560660 0.507845920 0.561442920 C25 C 0.158951000 0.609846960 0.545460330 C26 C 0.210072570 0.494003520 0.596655190 C27 C 0.226082480 0.393128760 0.613020630 C28 C 0.166665920 0.320010000 0.554600030 C29 C -0.028321830 0.736063030 0.359450760 C30 C -0.061419090 0.685049050 0.326967710 C31 C -0.028951160 0.518630170 0.359975120 C32 C 0.175624030 0.823503610 0.243279740 C33 C 0.196733950 0.898921690 0.198351160 C34 C 0.186717130 1.019674880 0.310108570 C35 C 0.053640550 0.828657560 0.757440800 C36 C 0.049631100 0.905131630 0.818424980 C37 C 0.086626290 1.023903650 0.732001160 H1 H 0.155863760 1.045353020 0.454271880 H2 H 0.135304160 0.690780810 0.335655610 H3 H 0.122957500 1.046744110 0.592983430 H4 H 0.063837210 0.693821800 0.636776130 H5 H 0.033974340 0.427701660 0.422698090 H6 H 0.036120390 0.819696040 0.422753420 H7 H 0.098286970 0.362400510 0.486702810 H8 H 0.175735070 0.677925910 0.561729270 H9 H -0.031281710 0.434234930 0.358119530 H10 H -0.028711890 0.820625160 0.358627390 H11 H 0.227458010 0.560516380 0.613515840 H12 H 0.151476700 0.248674630 0.539930890 H13 H 0.212156790 0.237817790 0.600029560 H14 H -0.081712910 0.536195160 0.307687360 H15 H 0.065126020 1.057284320 0.841358070 H16 H 0.098684910 1.101628330 0.726362620 H17 H 0.040583240 0.753317130 0.768619430 H18 H 0.215483570 1.050937110 0.207573990 H19 H 0.192193970 1.097677460 0.332213150 H20 H 0.171668870 0.747773280 0.216124830 N1 N -0.058544900 0.573532420 0.330411310 N2 N 0.201277500 0.309721780 0.588901100 N3 N 0.200626220 0.996681120 0.238510700 N4 N 0.067690650 1.002289790 0.798878450 O1 O 0.256891060 0.371524520 0.643616040 O2 O -0.090269710 0.724021690 0.298203300 O3 O 0.211016040 0.889595120 0.133092620 O4 O 0.033389100 0.897094910 0.881836970 #END data_SH1_00727 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 36.1972 _cell_length_b 8.8284 _cell_length_c 24.8808 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421704370 0.722919410 0.077659910 C2 C 0.392524880 0.599679210 0.086901970 C3 C 0.366689950 0.646889010 0.127876100 C4 C 0.338306160 0.553550240 0.142439470 C5 C 0.334365830 0.409506790 0.116976760 C6 C 0.360261240 0.361230260 0.075702880 C7 C 0.389679810 0.463736330 0.061810000 C8 C 0.409773130 0.845529130 0.117730810 C9 C 0.377250080 0.797435120 0.146751180 C10 C 0.361913520 0.890106760 0.184633860 C11 C 0.378191620 1.034329270 0.195305450 C12 C 0.410926560 1.083493930 0.166255590 C13 C 0.426017890 0.981668600 0.126756190 C14 C 0.461362370 0.667212670 0.086614400 C15 C 0.483127420 0.689302500 0.038572340 C16 C 0.519438620 0.647223520 0.037777630 C17 C 0.535673840 0.581508810 0.084596430 C18 C 0.513938780 0.558940030 0.133095950 C19 C 0.475809490 0.605167960 0.131859030 C20 C 0.423152070 0.779229930 0.019383240 C21 C 0.459729630 0.757889460 -0.002596370 C22 C 0.467131600 0.800549570 -0.054259500 C23 C 0.438565240 0.866128560 -0.086273340 C24 C 0.401685330 0.887958420 -0.064422840 C25 C 0.395312450 0.841143460 -0.009780360 C26 C 0.374217360 0.951559690 -0.095774200 C27 C 0.380034400 0.998825490 -0.150224190 C28 C 0.444509330 0.911318250 -0.138785650 C29 C 0.529932310 0.495207190 0.178221100 C30 C 0.567824830 0.448494490 0.180211950 C31 C 0.572282930 0.536884190 0.086043170 C32 C 0.356197000 0.221489890 0.051300090 C33 C 0.327103010 0.117960520 0.064591960 C34 C 0.306169400 0.310532700 0.130142670 C35 C 0.426471110 1.223399240 0.176897270 C36 C 0.411847540 1.326254190 0.216052350 C37 C 0.363830830 1.132644670 0.233199080 H1 H 0.318532980 0.586347430 0.173100840 H2 H 0.409252100 0.429645770 0.031112590 H3 H 0.337489390 0.856644230 0.206982920 H4 H 0.450425490 1.016418520 0.104699440 H5 H 0.536382180 0.662597870 0.002201370 H6 H 0.459173030 0.589194970 0.167657450 H7 H 0.494373610 0.785734950 -0.071714630 H8 H 0.367978030 0.856568440 0.007192710 H9 H 0.590490920 0.549494360 0.051760570 H10 H 0.513999800 0.477926850 0.214525660 H11 H 0.346674480 0.968301390 -0.079900010 H12 H 0.471116660 0.899276340 -0.158288890 H13 H 0.421720640 1.005433530 -0.206408590 H14 H 0.613669940 0.443003710 0.131345500 H15 H 0.369012240 1.338941100 0.270240790 H16 H 0.339522850 1.105272940 0.256695210 H17 H 0.450835800 1.261076900 0.155503250 H18 H 0.282392210 0.103930870 0.115429850 H19 H 0.285653150 0.337222050 0.160415510 H20 H 0.375317390 0.184469450 0.020533820 N1 N 0.586832520 0.475371870 0.130644980 N2 N 0.417121810 0.972674170 -0.167977630 N3 N 0.303130050 0.175708590 0.105534780 N4 N 0.379712950 1.267657370 0.242407540 O1 O 0.358049940 1.055882620 -0.181511120 O2 O 0.584808520 0.391350420 0.217493770 O3 O 0.320811980 -0.007376520 0.045881380 O4 O 0.423140700 1.451647860 0.228770840 #END data_SH1_00728 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7443 _cell_length_b 44.3899 _cell_length_c 18.0061 _cell_angle_alpha 90.0 _cell_angle_beta 135.6695 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782643760 0.892032320 0.524044870 C2 C 0.792673320 0.902338130 0.446299980 C3 C 0.660487580 0.928986250 0.389862600 C4 C 0.646269750 0.941986780 0.316332960 C5 C 0.762535840 0.929098370 0.295710070 C6 C 0.895906720 0.902280360 0.352208840 C7 C 0.905471950 0.889451320 0.428888500 C8 C 0.630620950 0.915639550 0.505971140 C9 C 0.561269040 0.937132390 0.426406110 C10 C 0.424468910 0.960198220 0.398031740 C11 C 0.350784570 0.962908820 0.447393680 C12 C 0.419902030 0.941360920 0.527536000 C13 C 0.564078410 0.917472510 0.554599870 C14 C 0.699334650 0.859652940 0.504261560 C15 C 0.859997930 0.841559530 0.598496060 C16 C 0.818770670 0.811856280 0.598222920 C17 C 0.616486940 0.798864420 0.504488710 C18 C 0.454003410 0.816937130 0.409349530 C19 C 0.505369020 0.848113340 0.413739740 C20 C 1.007990960 0.890498860 0.639648160 C21 C 1.049002610 0.860447220 0.681396930 C22 C 1.241310070 0.854080180 0.783554290 C23 C 1.400945430 0.877250480 0.848548240 C24 C 1.360805810 0.907548980 0.807072780 C25 C 1.155629240 0.913094630 0.698959870 C26 C 1.516520090 0.929822920 0.870687010 C27 C 1.721625940 0.924731800 0.978440520 C28 C 1.598344510 0.872067310 0.952450330 C29 C 0.258614450 0.804133730 0.318993700 C30 C 0.204600610 0.773154440 0.313113420 C31 C 0.566158070 0.768934400 0.499766640 C32 C 1.007827350 0.889977560 0.331625530 C33 C 1.000295150 0.902423970 0.255614500 C34 C 0.754013360 0.941313290 0.222154290 C35 C 0.347595810 0.944193320 0.574857130 C36 C 0.204103380 0.967810690 0.548960980 C37 C 0.212272660 0.985800770 0.421738870 H1 H 0.548105920 0.962008510 0.272871880 H2 H 1.004131410 0.869450020 0.471789050 H3 H 0.369997410 0.976636360 0.338493090 H4 H 0.617321470 0.901192580 0.614198370 H5 H 0.936737860 0.797781300 0.667960210 H6 H 0.386162230 0.861937100 0.343539730 H7 H 1.276084020 0.831691870 0.816801400 H8 H 1.122845190 0.935557570 0.666683060 H9 H 0.677538980 0.753834560 0.566878400 H10 H 0.136573860 0.817387300 0.247764480 H11 H 1.488274690 0.952447630 0.840592490 H12 H 1.641876180 0.850184390 0.989788760 H13 H 1.889708770 0.890289980 1.087793860 H14 H 0.339080600 0.735363890 0.407768680 H15 H 0.044081500 1.004642940 0.450168760 H16 H 0.152671420 1.002826550 0.362939420 H17 H 0.398060040 0.928276760 0.634592580 H18 H 0.857886490 0.937811520 0.150337910 H19 H 0.658788510 0.961264490 0.176479480 H20 H 1.107554880 0.870021620 0.373237540 N1 N 0.374571580 0.757308360 0.410521030 N2 N 1.745545120 0.894288360 1.011773930 N3 N 0.865066320 0.928714000 0.204354180 N4 N 0.145555680 0.987805580 0.469459840 O1 O 1.870395970 0.942520670 1.041644960 O2 O 0.038573360 0.759489490 0.238254960 O3 O 1.091525430 0.893575780 0.230997560 O4 O 0.130119500 0.972531480 0.585215660 #END data_SH1_00729 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.474 _cell_length_b 13.4865 _cell_length_c 28.654 _cell_angle_alpha 90.0 _cell_angle_beta 124.2976 _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 0.135597890 1.046259180 0.422639610 C2 C 0.113256420 1.153404010 0.418698370 C3 C 0.149828630 1.200254590 0.473554430 C4 C 0.137663750 1.296326040 0.479631660 C5 C 0.088719590 1.349924650 0.431560460 C6 C 0.051717200 1.303258060 0.376216360 C7 C 0.066403940 1.201913650 0.372062480 C8 C 0.188827460 1.036934220 0.485600010 C9 C 0.196106140 1.128938670 0.514519880 C10 C 0.241120970 1.136895500 0.571211260 C11 C 0.280791150 1.053943260 0.601575150 C12 C 0.273738010 0.961106780 0.572750130 C13 C 0.225608650 0.956543810 0.513002900 C14 C 0.082481860 0.969608270 0.402472350 C15 C 0.075142180 0.910976630 0.356939900 C16 C 0.030206580 0.837986600 0.332618230 C17 C -0.009310150 0.820103700 0.352447140 C18 C -0.002192080 0.878814820 0.398259870 C19 C 0.045840000 0.954817030 0.422447740 C20 C 0.157820430 1.025110270 0.383776800 C21 C 0.121273000 0.944964720 0.345490480 C22 C 0.133333220 0.913969960 0.307019760 C23 C 0.182133960 0.961177540 0.304915560 C24 C 0.219112970 1.041887170 0.343316860 C25 C 0.204551310 1.071745190 0.383056410 C26 C 0.266263480 1.087108360 0.340919390 C27 C 0.281433560 1.058428360 0.301666800 C28 C 0.196347880 0.932848820 0.266840860 C29 C -0.040705420 0.860882560 0.417147390 C30 C -0.088758260 0.785594950 0.393602560 C31 C -0.055527310 0.747207160 0.329395790 C32 C 0.004417680 1.355829350 0.329936760 C33 C -0.010883810 1.456717280 0.333244270 C34 C 0.074380980 1.447282020 0.435272780 C35 C 0.312407400 0.881222490 0.602554430 C36 C 0.360553810 0.884358440 0.662013690 C37 C 0.327101930 1.057849530 0.658967130 H1 H 0.164452390 1.333208350 0.520372370 H2 H 0.039301350 1.165905550 0.331123210 H3 H 0.247544290 1.205173440 0.593919120 H4 H 0.219661810 0.887909750 0.490801370 H5 H 0.023738580 0.792916330 0.298357210 H6 H 0.051828090 0.999346240 0.456649040 H7 H 0.106560610 0.853940160 0.277798770 H8 H 0.231645750 1.131802570 0.412028520 H9 H -0.064098700 0.700003910 0.295150740 H10 H -0.035793290 0.904151490 0.451221910 H11 H 0.294062160 1.147246460 0.369308670 H12 H 0.171205050 0.873453950 0.236700420 H13 H 0.252593060 0.957360650 0.237763840 H14 H -0.125764260 0.678457520 0.331753080 H15 H 0.397547580 0.982183430 0.728495600 H16 H 0.335632600 1.123980950 0.683788590 H17 H 0.307548590 0.811791050 0.581504940 H18 H 0.017898570 1.567201740 0.392456140 H19 H 0.099530290 1.487804870 0.474803990 H20 H -0.023399170 1.321794280 0.288557180 N1 N -0.092026930 0.732005230 0.348888420 N2 N 0.242507630 0.978585210 0.265795420 N3 N 0.028078160 1.495909450 0.389347760 N4 N 0.363752120 0.978666270 0.686458040 O1 O 0.321719900 1.092686610 0.295715210 O2 O -0.125290960 0.763238760 0.406728250 O3 O -0.051305430 1.510152650 0.295543850 O4 O 0.397209330 0.819027100 0.692535840 #END data_SH1_00730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 49.8254 _cell_length_b 9.6179 _cell_length_c 15.0375 _cell_angle_alpha 90.0 _cell_angle_beta 70.547 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361605480 1.080229310 0.969247270 C2 C 0.386654010 0.990642820 0.910063610 C3 C 0.393231050 1.020824620 0.810953350 C4 C 0.414946710 0.952267530 0.745445630 C5 C 0.431040560 0.850919310 0.775504650 C6 C 0.424544180 0.819999490 0.875136670 C7 C 0.401463110 0.895099580 0.941319770 C8 C 0.354582450 1.164778360 0.893351390 C9 C 0.373593860 1.127460110 0.800720020 C10 C 0.371047170 1.190660820 0.722570020 C11 C 0.349542650 1.293505940 0.733039990 C12 C 0.330331660 1.331597240 0.826047670 C13 C 0.333897320 1.261950940 0.906115450 C14 C 0.336377670 0.994511400 1.031496330 C15 C 0.329882240 1.032243750 1.129424180 C16 C 0.308032700 0.968142490 1.197249630 C17 C 0.291715290 0.863972870 1.170772850 C18 C 0.298128420 0.825463950 1.072348980 C19 C 0.321360520 0.896075490 1.003622410 C20 C 0.368814540 1.170972550 1.042081180 C21 C 0.349745110 1.140293480 1.135906230 C22 C 0.352437880 1.209691890 1.211743520 C23 C 0.374156240 1.312386170 1.197684340 C24 C 0.393426210 1.343819760 1.103457810 C25 C 0.389696220 1.267818730 1.025927340 C26 C 0.414389630 1.443456980 1.090624550 C27 C 0.418429880 1.520138600 1.166900160 C28 C 0.377850640 1.385737790 1.271860780 C29 C 0.282191550 0.724451290 1.047465960 C30 C 0.258998850 0.653046600 1.114849300 C31 C 0.269372440 0.795777100 1.236446630 C32 C 0.440261110 0.721645440 0.903491940 C33 C 0.463301690 0.645861810 0.838677590 C34 C 0.453234760 0.778428350 0.712284880 C35 C 0.309579790 1.431341220 0.835402180 C36 C 0.305706540 1.501759340 0.756563010 C37 C 0.346006280 1.360768500 0.656413360 H1 H 0.420313270 0.973030530 0.670585660 H2 H 0.396314630 0.873412870 1.015913140 H3 H 0.385059700 1.164496550 0.652214400 H4 H 0.319763080 1.289013350 0.976029030 H5 H 0.302723610 0.994589760 1.271288970 H6 H 0.326453940 0.868706690 0.929881670 H7 H 0.338386080 1.188580220 1.282928770 H8 H 0.403869530 1.289887210 0.955151520 H9 H 0.263118240 0.817889910 1.311256200 H10 H 0.286787390 0.695028060 0.974411140 H11 H 0.428842820 1.467640910 1.020788840 H12 H 0.364467730 1.369036080 1.344343860 H13 H 0.401020350 1.534988940 1.311320100 H14 H 0.238053320 0.648770310 1.258113100 H15 H 0.323155010 1.505851720 0.611820150 H16 H 0.359358420 1.338876790 0.584608650 H17 H 0.295172710 1.460451890 0.904303520 H18 H 0.484236230 0.631032020 0.695749290 H19 H 0.459535730 0.794830730 0.636806280 H20 H 0.435602050 0.697854280 0.977471110 N1 N 0.254381700 0.698197870 1.209534880 N2 N 0.398465890 1.481770760 1.256575660 N3 N 0.468014000 0.683635290 0.742548020 N4 N 0.325595340 1.457123770 0.668341660 O1 O 0.436068470 1.609795050 1.164087670 O2 O 0.243554210 0.562771300 1.101235400 O3 O 0.478555650 0.557353350 0.855411360 O4 O 0.288258930 1.590857490 0.756255770 #END data_SH1_00731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.7149 _cell_length_b 27.2689 _cell_length_c 14.5653 _cell_angle_alpha 90.0 _cell_angle_beta 113.1379 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195918830 0.374924020 0.761505190 C2 C 0.189264950 0.350988760 0.852894230 C3 C 0.173272960 0.299316670 0.835154030 C4 C 0.165078820 0.270856180 0.907296180 C5 C 0.172396690 0.292458220 1.000026510 C6 C 0.188491570 0.344439310 1.018414510 C7 C 0.196620820 0.372817200 0.940011250 C8 C 0.182017300 0.331403970 0.689692420 C9 C 0.168839810 0.287323440 0.735222850 C10 C 0.155171140 0.244044990 0.683895660 C11 C 0.154011050 0.242683920 0.585287610 C12 C 0.167224610 0.286903610 0.538981950 C13 C 0.181352270 0.331559610 0.596192900 C14 C 0.141760090 0.417432520 0.718212650 C15 C 0.181336810 0.461909650 0.717363450 C16 C 0.143514790 0.504423830 0.681622920 C17 C 0.064872970 0.504592840 0.645228640 C18 C 0.024667460 0.459966860 0.645845020 C19 C 0.067090830 0.416152840 0.684279220 C20 C 0.270643130 0.399872540 0.785249130 C21 C 0.260256600 0.451157570 0.758415610 C22 C 0.319946130 0.480388450 0.773400920 C23 C 0.392416230 0.459974660 0.815631330 C24 C 0.403296030 0.408389440 0.842819390 C25 C 0.338610250 0.379162590 0.825512200 C26 C 0.473719800 0.388989590 0.883681550 C27 C 0.538746140 0.417494930 0.901464080 C28 C 0.454771050 0.487853790 0.832448920 C29 C -0.051497220 0.460530210 0.610418170 C30 C -0.094656320 0.503769350 0.571899590 C31 C 0.023804990 0.546554900 0.608206680 C32 C 0.195459970 0.364994580 1.108479810 C33 C 0.187554890 0.337347790 1.187373920 C34 C 0.164649190 0.265399610 1.075628860 C35 C 0.165983440 0.285181730 0.443446420 C36 C 0.152021020 0.241092760 0.385365490 C37 C 0.140465820 0.199908680 0.529942940 H1 H 0.153053650 0.231958100 0.895822740 H2 H 0.208636100 0.411640400 0.952400180 H3 H 0.145105360 0.210424530 0.716413870 H4 H 0.191323900 0.364900720 0.562867890 H5 H 0.171936760 0.538320880 0.680176980 H6 H 0.038046840 0.382525350 0.685330640 H7 H 0.313630700 0.519017620 0.753885520 H8 H 0.345659190 0.340616520 0.845318180 H9 H 0.049183410 0.581403310 0.604937780 H10 H -0.081952270 0.427516170 0.610538930 H11 H 0.482426010 0.350642150 0.904180010 H12 H 0.451812780 0.526564530 0.814456290 H13 H 0.567647120 0.488379310 0.884367520 H14 H -0.079767460 0.576556220 0.547464600 H15 H 0.129732310 0.168202120 0.397335010 H16 H 0.130054290 0.165287080 0.558555110 H17 H 0.175747820 0.317882920 0.408296380 H18 H 0.166055190 0.266584430 1.217080660 H19 H 0.152647590 0.226471470 1.068357550 H20 H 0.207435650 0.403645110 1.122926630 N1 N -0.050130280 0.545649680 0.574443200 N2 N 0.522282390 0.467685350 0.872298240 N3 N 0.171817580 0.286682870 1.162116660 N4 N 0.139710910 0.199696110 0.437338350 O1 O 0.603215830 0.404442240 0.936851880 O2 O -0.161624080 0.508619410 0.538900800 O3 O 0.192485340 0.351437870 1.269394670 O4 O 0.149579000 0.235208180 0.300964700 #END data_SH1_00732 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.0599 _cell_length_b 19.3634 _cell_length_c 13.3217 _cell_angle_alpha 90.0 _cell_angle_beta 93.5318 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.776379060 0.395923960 0.145539420 C2 C 0.795759200 0.440321490 0.054087790 C3 C 0.881882900 0.423117740 0.018921130 C4 C 0.912452810 0.456711830 -0.062257300 C5 C 0.858886050 0.508768270 -0.111928180 C6 C 0.772133850 0.526356920 -0.076961010 C7 C 0.742980410 0.489451650 0.008861930 C8 C 0.860629200 0.351536990 0.158835970 C9 C 0.921602580 0.368748880 0.083057550 C10 C 1.001245940 0.335165470 0.081121760 C11 C 1.023723830 0.283112930 0.154250120 C12 C 0.962688440 0.265515380 0.230744520 C13 C 0.879639820 0.302409380 0.229537480 C14 C 0.758269660 0.438614180 0.239075180 C15 C 0.671628740 0.422080410 0.273394170 C16 C 0.642019450 0.454388400 0.356143430 C17 C 0.697109130 0.504428070 0.408301210 C18 C 0.784390420 0.521329370 0.374199900 C19 C 0.812479940 0.485848220 0.286638510 C20 C 0.690844030 0.353229670 0.130136580 C21 C 0.630340140 0.369798310 0.206685180 C22 C 0.549712630 0.337509890 0.207010050 C23 C 0.525734070 0.287454850 0.131426500 C24 C 0.586288370 0.270513010 0.054145990 C25 C 0.670427260 0.305972550 0.057135130 C26 C 0.562405970 0.221962890 -0.018717950 C27 C 0.478979930 0.186150880 -0.022918440 C28 C 0.445015070 0.253219880 0.128139210 C29 C 0.837217830 0.569866620 0.425263300 C30 C 0.810404200 0.605708400 0.512523010 C31 C 0.670516890 0.538682450 0.492458200 C32 C 0.720791520 0.576859790 -0.125601940 C33 C 0.748679400 0.614138030 -0.211107060 C34 C 0.886511870 0.544403830 -0.194397320 C35 C 0.985105530 0.215017510 0.301213340 C36 C 1.067429670 0.177754490 0.303610370 C37 C 1.103391810 0.247494630 0.155818900 H1 H 0.976898720 0.444750790 -0.090149530 H2 H 0.678461730 0.501877140 0.035991040 H3 H 1.048204530 0.347130900 0.024990890 H4 H 0.833294650 0.289979250 0.286015390 H5 H 0.577211480 0.442896990 0.383444110 H6 H 0.877367290 0.497792110 0.260108400 H7 H 0.503078980 0.349030830 0.263672790 H8 H 0.716437610 0.293994690 0.000110350 H9 H 0.606593400 0.529306710 0.523067730 H10 H 0.902289620 0.582818790 0.400510090 H11 H 0.606985550 0.208976380 -0.076576450 H12 H 0.395910850 0.262625790 0.182690560 H13 H 0.364925980 0.181552260 0.054311490 H14 H 0.703700190 0.610363190 0.601627640 H15 H 1.181306130 0.172944120 0.226090360 H16 H 1.152758120 0.257261780 0.101697570 H17 H 0.940155740 0.201527750 0.358466190 H18 H 0.855506580 0.618975320 -0.300013100 H19 H 0.950139740 0.534646550 -0.225488980 H20 H 0.656125930 0.590342770 -0.100187250 N1 N 0.723717420 0.585518190 0.540051870 N2 N 0.424196960 0.206373500 0.056152420 N3 N 0.834742220 0.593133650 -0.239655830 N4 N 1.122795800 0.198766970 0.225494010 O1 O 0.450892550 0.142621570 -0.083227970 O2 O 0.851090510 0.649242220 0.563321910 O3 O 0.709308170 0.659419820 -0.259754850 O4 O 1.094202030 0.132482690 0.361767990 #END data_SH1_00733 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.158 _cell_length_b 12.4009 _cell_length_c 24.4467 _cell_angle_alpha 90.0 _cell_angle_beta 50.2566 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269265230 0.114062180 0.291928330 C2 C 0.362305100 0.095161000 0.212509270 C3 C 0.392047880 0.195083870 0.173572680 C4 C 0.473610440 0.196510590 0.101643970 C5 C 0.529059480 0.098898770 0.065339010 C6 C 0.499571300 -0.001974990 0.104176390 C7 C 0.413099920 0.000839870 0.179888320 C8 C 0.249058940 0.235439080 0.294180650 C9 C 0.322708510 0.280982230 0.223583240 C10 C 0.318600290 0.388540900 0.213446480 C11 C 0.241289210 0.455401970 0.272902880 C12 C 0.166904290 0.410127990 0.344111910 C13 C 0.174521680 0.296361340 0.351947520 C14 C 0.169770690 0.045095440 0.321516080 C15 C 0.142573600 -0.020806770 0.379745520 C16 C 0.056133350 -0.088726280 0.413962440 C17 C -0.006932220 -0.094098830 0.391858730 C18 C 0.019954210 -0.028004090 0.333297760 C19 C 0.111797930 0.042209480 0.299004690 C20 C 0.295950800 0.080535720 0.339497280 C21 C 0.219840360 0.000891480 0.390754480 C22 C 0.228869640 -0.040223080 0.438573480 C23 C 0.313761990 -0.004070640 0.437540610 C24 C 0.390661710 0.076069360 0.386107350 C25 C 0.377624670 0.116861210 0.336884740 C26 C 0.472588130 0.110519280 0.385558430 C27 C 0.486857660 0.070855310 0.434110020 C28 C 0.326724600 -0.042943970 0.484673510 C29 C -0.041659020 -0.033818070 0.312317170 C30 C -0.133323900 -0.103199810 0.345789000 C31 C -0.095251690 -0.161366350 0.424584510 C32 C 0.553784640 -0.096056630 0.068498950 C33 C 0.640024360 -0.100443690 -0.006812110 C34 C 0.612181370 0.095661440 -0.007374680 C35 C 0.092347220 0.475597320 0.401330280 C36 C 0.083555260 0.588963400 0.394576810 C37 C 0.233556660 0.564729590 0.265727210 H1 H 0.497496990 0.270499830 0.071173260 H2 H 0.390008120 -0.073618220 0.209726080 H3 H 0.373016750 0.424722550 0.160963030 H4 H 0.119699310 0.261184290 0.404657240 H5 H 0.034019110 -0.139068340 0.457844200 H6 H 0.133065510 0.092090400 0.255226240 H7 H 0.172746200 -0.100114970 0.477609060 H8 H 0.434214470 0.176681020 0.298152580 H9 H -0.121062630 -0.213365610 0.468614600 H10 H -0.022342320 0.015036580 0.268796760 H11 H 0.530249430 0.170132840 0.347498060 H12 H 0.273181770 -0.102747980 0.524742000 H13 H 0.416237070 -0.036422800 0.517204150 H14 H -0.217696050 -0.214285830 0.426954170 H15 H 0.154945970 0.705703980 0.316847720 H16 H 0.285710770 0.605175270 0.214679590 H17 H 0.036617000 0.442709390 0.454548780 H18 H 0.723724770 0.001053810 -0.093417710 H19 H 0.639437720 0.166952330 -0.040463420 H20 H 0.532476030 -0.171567200 0.096900650 N1 N -0.153139510 -0.164775860 0.402681910 N2 N 0.407341600 -0.007501270 0.482485840 N3 N 0.662931550 0.002678200 -0.040142820 N4 N 0.160051190 0.625701500 0.322596540 O1 O 0.555636070 0.095142830 0.438580220 O2 O -0.193238290 -0.115031250 0.331930790 O3 O 0.693326930 -0.178208390 -0.043767640 O4 O 0.021388770 0.654257320 0.440911510 #END data_SH1_00734 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.9019 _cell_length_b 11.6284 _cell_length_c 27.9192 _cell_angle_alpha 90.0 _cell_angle_beta 106.1506 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116604320 0.536753690 0.397483050 C2 C 0.167555190 0.531049640 0.374167020 C3 C 0.217610690 0.478112580 0.408396220 C4 C 0.268016410 0.464437860 0.395036680 C5 C 0.270877710 0.502703800 0.347177790 C6 C 0.220672230 0.556055500 0.312530450 C7 C 0.168605090 0.568457610 0.328394810 C8 C 0.142911530 0.481427260 0.448677730 C9 C 0.202519520 0.447720100 0.454020320 C10 C 0.234277820 0.396490560 0.497030910 C11 C 0.208238400 0.376550700 0.536527090 C12 C 0.148266590 0.410245990 0.531416050 C13 C 0.116686400 0.463920130 0.485366150 C14 C 0.094231420 0.659346620 0.400640830 C15 C 0.033103200 0.666975060 0.374200530 C16 C 0.004324610 0.769099040 0.372303800 C17 C 0.034971400 0.867894050 0.396555210 C18 C 0.096496890 0.860860920 0.423239920 C19 C 0.124808030 0.751298280 0.424126070 C20 C 0.061720120 0.475185490 0.366433640 C21 C 0.013195790 0.554207870 0.353252670 C22 C -0.040180750 0.517002100 0.325471330 C23 C -0.047650450 0.399886250 0.309602580 C24 C 0.000987780 0.319858780 0.322727940 C25 C 0.056314710 0.363330010 0.352057090 C26 C -0.006716220 0.206615420 0.307162660 C27 C -0.061434400 0.161790310 0.277955720 C28 C -0.100679470 0.357603960 0.281421500 C29 C 0.125766410 0.957056890 0.446602530 C30 C 0.098335540 1.066803630 0.446124210 C31 C 0.008025640 0.973372370 0.395845820 C32 C 0.223909080 0.592824320 0.266272730 C33 C 0.275336890 0.581221800 0.249830250 C34 C 0.320760860 0.491041170 0.331719350 C35 C 0.123464330 0.390531710 0.569893420 C36 C 0.154199600 0.337240340 0.615986690 C37 C 0.238341550 0.325045900 0.580852270 H1 H 0.306222340 0.424944030 0.420064310 H2 H 0.130730840 0.608044200 0.303045860 H3 H 0.279124910 0.370362800 0.501973900 H4 H 0.071912970 0.489630510 0.480888050 H5 H -0.041579120 0.777095420 0.352688920 H6 H 0.170681520 0.744430230 0.443843660 H7 H -0.077321520 0.574633470 0.315077100 H8 H 0.093079260 0.304883670 0.362202950 H9 H -0.037663370 0.986406530 0.376870850 H10 H 0.171559450 0.952744080 0.466566190 H11 H 0.029198640 0.146349760 0.316727980 H12 H -0.139217530 0.411133540 0.269960770 H13 H -0.145451920 0.216792450 0.246363100 H14 H 0.017844430 1.141808560 0.418273560 H15 H 0.235126800 0.269567260 0.649724430 H16 H 0.283170150 0.297231560 0.587860520 H17 H 0.078861780 0.415279320 0.566470170 H18 H 0.358942880 0.518938350 0.275470390 H19 H 0.360169570 0.452311040 0.355110180 H20 H 0.186793370 0.632636920 0.240205830 N1 N 0.037928260 1.064884310 0.418987690 N2 N -0.106453270 0.247022590 0.267001200 N3 N 0.322223730 0.527827850 0.286484120 N4 N 0.212749250 0.307332530 0.617380840 O1 O -0.073313410 0.064179680 0.262200900 O2 O 0.119610860 1.156992600 0.465265570 O3 O 0.283209330 0.610257280 0.210145090 O4 O 0.136935860 0.315645230 0.652281620 #END data_SH1_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 13.9655 _cell_length_b 19.8321 _cell_length_c 14.5837 _cell_angle_alpha 90.0 _cell_angle_beta 123.9636 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.857249460 0.588652120 0.237027310 C2 C 0.968462310 0.613942020 0.342078620 C3 C 0.966508590 0.599561600 0.438143780 C4 C 1.057634350 0.617922040 0.540854550 C5 C 1.154480270 0.651312880 0.552563100 C6 C 1.157055630 0.665950120 0.456251450 C7 C 1.058911560 0.645560050 0.349901870 C8 C 0.791589010 0.558299560 0.283364570 C9 C 0.858206800 0.565485870 0.402192340 C10 C 0.815521070 0.541741740 0.460481970 C11 C 0.705001850 0.509878370 0.403349220 C12 C 0.637462920 0.502467510 0.283762710 C13 C 0.686290720 0.528338410 0.226204930 C14 C 0.789911130 0.644403410 0.151491010 C15 C 0.774917830 0.627378550 0.047880430 C16 C 0.717000120 0.670343250 -0.040058060 C17 C 0.671533880 0.731971530 -0.028899260 C18 C 0.686284110 0.749439860 0.075126960 C19 C 0.747969070 0.702467420 0.165254960 C20 C 0.879066420 0.537963840 0.171184260 C21 C 0.829514340 0.562203030 0.059940290 C22 C 0.839057290 0.524639970 -0.013099000 C23 C 0.898150600 0.461481910 0.021154360 C24 C 0.948239410 0.436761470 0.132984680 C25 C 0.935799470 0.478233650 0.206739980 C26 C 1.005306170 0.375528200 0.165316280 C27 C 1.018564310 0.333565390 0.093102430 C28 C 0.910400910 0.421414150 -0.049290950 C29 C 0.641902380 0.809250050 0.085051030 C30 C 0.580291220 0.856620770 -0.003699940 C31 C 0.612192560 0.777297950 -0.115159690 C32 C 1.251266260 0.698317570 0.468507890 C33 C 1.349707720 0.718991700 0.573645740 C34 C 1.249011550 0.671028170 0.654482710 C35 C 0.530528320 0.471523050 0.229241160 C36 C 0.480523440 0.445470500 0.285098450 C37 C 0.657618550 0.484930720 0.458156250 H1 H 1.058281000 0.607700850 0.614315110 H2 H 1.059321860 0.656056560 0.277150070 H3 H 0.863845440 0.546513110 0.549769610 H4 H 0.637155460 0.523263430 0.137005480 H5 H 0.704576050 0.658732550 -0.118763820 H6 H 0.759815320 0.714652620 0.243464470 H7 H 0.802602280 0.541716780 -0.097111980 H8 H 0.972592580 0.460604520 0.290455050 H9 H 0.597196740 0.768366320 -0.195516270 H10 H 0.652397020 0.822727720 0.162109140 H11 H 1.042899600 0.356667890 0.248359180 H12 H 0.875819580 0.435890360 -0.133971050 H13 H 0.975019600 0.333202890 -0.066989430 H14 H 0.526999460 0.867810830 -0.165950690 H15 H 0.519408170 0.437060900 0.443105440 H16 H 0.701894780 0.488289110 0.547143350 H17 H 0.479562060 0.465752290 0.140254210 H18 H 1.407816080 0.716627700 0.738035790 H19 H 1.254398680 0.662148930 0.730559530 H20 H 1.254053010 0.709447180 0.397365080 N1 N 0.570346210 0.834902210 -0.102331740 N2 N 0.966444420 0.362220560 -0.014841090 N3 N 1.338941750 0.702367060 0.663057410 N4 N 0.553456890 0.455179440 0.402295040 O1 O 1.066811040 0.278988430 0.112352480 O2 O 0.537593390 0.910583530 -0.004536390 O3 O 1.437117770 0.747684830 0.594377720 O4 O 0.387573010 0.417404860 0.245956970 #END data_SH1_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 33.8524 _cell_length_b 14.1748 _cell_length_c 22.0756 _cell_angle_alpha 90.0 _cell_angle_beta 135.6495 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335871240 0.965854700 0.643123480 C2 C 0.347164350 1.052201740 0.695585610 C3 C 0.384099240 1.117696290 0.705306000 C4 C 0.399663850 1.199829470 0.750107660 C5 C 0.379250560 1.220419630 0.787138620 C6 C 0.342061090 1.154838370 0.777616940 C7 C 0.326914230 1.069305980 0.729819900 C8 C 0.370301010 0.989037380 0.623930040 C9 C 0.398263630 1.079021880 0.661424130 C10 C 0.431327040 1.113371180 0.652004240 C11 C 0.438027420 1.059911930 0.605001620 C12 C 0.410013870 0.969288190 0.567086060 C13 C 0.375655380 0.936234500 0.578862540 C14 C 0.353086370 0.872435150 0.691799300 C15 C 0.305087800 0.809706990 0.642886500 C16 C 0.311094830 0.722227050 0.674618400 C17 C 0.364954090 0.693319200 0.756170200 C18 C 0.413454070 0.756073100 0.805758410 C19 C 0.404900030 0.847486680 0.769487410 C20 C 0.272924210 0.949758560 0.561179800 C21 C 0.256001130 0.857055960 0.562905040 C22 C 0.201356770 0.828078320 0.495814980 C23 C 0.161223740 0.889836150 0.424231910 C24 C 0.177949360 0.983237430 0.422046810 C25 C 0.236019320 1.010383100 0.494313010 C26 C 0.138743770 1.042499650 0.352413820 C27 C 0.080778110 1.016733430 0.279925570 C28 C 0.105384040 0.864183580 0.354625510 C29 C 0.465429790 0.727378770 0.884667310 C30 C 0.474757560 0.636698980 0.921807120 C31 C 0.373447380 0.605604580 0.791357230 C32 C 0.322535960 1.175457960 0.813744850 C33 C 0.337148820 1.260198140 0.861524800 C34 C 0.393645660 1.302449960 0.833123220 C35 C 0.416781300 0.918084300 0.521682260 C36 C 0.450798100 0.949820370 0.509289270 C37 C 0.470976180 1.091267170 0.593470260 H1 H 0.427358680 1.250190630 0.758331860 H2 H 0.299213900 1.019569650 0.722055170 H3 H 0.452782230 1.180761380 0.679536130 H4 H 0.354442890 0.868798400 0.551043840 H5 H 0.275707410 0.673790050 0.639148750 H6 H 0.440587230 0.895234790 0.805558990 H7 H 0.187575620 0.758800990 0.495550060 H8 H 0.249259070 1.079776210 0.493796210 H9 H 0.339701810 0.554405820 0.758872870 H10 H 0.501797990 0.773541150 0.922086920 H11 H 0.150753030 1.112158340 0.350148810 H12 H 0.089261670 0.795990440 0.350867090 H13 H 0.027718100 0.904350060 0.237442700 H14 H 0.430418700 0.515890720 0.893500240 H15 H 0.500746360 1.063010590 0.540826060 H16 H 0.493360880 1.157922280 0.619486560 H17 H 0.396118010 0.850556910 0.493207260 H18 H 0.384582270 1.380255240 0.900847620 H19 H 0.421115370 1.355217970 0.843380100 H20 H 0.294836870 1.127130750 0.807034750 N1 N 0.424582440 0.580269280 0.868213840 N2 N 0.068536280 0.923719880 0.288150450 N3 N 0.373821230 1.319995060 0.867266720 N4 N 0.476523300 1.039507000 0.548943130 O1 O 0.042680030 1.062825430 0.215350690 O2 O 0.518414160 0.603930860 0.990429820 O3 O 0.322580410 1.285737780 0.896055400 O4 O 0.459812490 0.910956630 0.470727560 #END data_SH1_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 26.1426 _cell_length_b 16.5661 _cell_length_c 17.6603 _cell_angle_alpha 90.0 _cell_angle_beta 116.2126 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201517350 1.048079560 0.177249180 C2 C 0.159356920 0.977405870 0.153149650 C3 C 0.116932620 0.991725540 0.183189100 C4 C 0.075056370 0.936032900 0.168477710 C5 C 0.073516040 0.863820710 0.123371110 C6 C 0.116070960 0.848997730 0.092942640 C7 C 0.159286210 0.909557530 0.110074170 C8 C 0.178638230 1.104277340 0.224255850 C9 C 0.128736810 1.069415510 0.226724890 C10 C 0.101444720 1.109714630 0.265801460 C11 C 0.122504080 1.186264410 0.304044300 C12 C 0.172705910 1.221725740 0.301809070 C13 C 0.199908020 1.176838130 0.259873600 C14 C 0.263620080 1.022472790 0.230601170 C15 C 0.298303870 1.045441060 0.189191350 C16 C 0.355268080 1.028273620 0.226034930 C17 C 0.380202170 0.987624760 0.305480330 C18 C 0.345559980 0.964328050 0.347532580 C19 C 0.285767520 0.983793740 0.306078440 C20 C 0.204447460 1.088149040 0.100970890 C21 C 0.262070090 1.085654310 0.109812660 C22 C 0.274265710 1.118170910 0.048576350 C23 C 0.229821190 1.154503580 -0.023977280 C24 C 0.171725660 1.157238300 -0.033306890 C25 C 0.161109840 1.122148680 0.032981670 C26 C 0.128997060 1.192560030 -0.103830480 C27 C 0.138739190 1.227779000 -0.170442870 C28 C 0.239740620 1.188306360 -0.087870450 C29 C 0.370133870 0.924987650 0.424465350 C30 C 0.429546780 0.905102770 0.466678180 C31 C 0.437607350 0.968763460 0.345628360 C32 C 0.114193940 0.778858010 0.049331260 C33 C 0.071525580 0.717906020 0.031686450 C34 C 0.032119680 0.805419000 0.106716050 C35 C 0.192745350 1.295900340 0.339036440 C36 C 0.166249860 1.341455180 0.381050430 C37 C 0.096572180 1.229675690 0.344428020 H1 H 0.042694980 0.945351830 0.190373800 H2 H 0.191372100 0.899534280 0.087857250 H3 H 0.063883310 1.084840390 0.268526090 H4 H 0.237401220 1.202339510 0.257584630 H5 H 0.382248090 1.044874530 0.196231920 H6 H 0.259267070 0.966879640 0.336497950 H7 H 0.317193880 1.117071570 0.053712790 H8 H 0.118041660 1.123641660 0.027106180 H9 H 0.466555590 0.983850780 0.318872750 H10 H 0.344731190 0.907390420 0.456296470 H11 H 0.085614920 1.194911290 -0.111391340 H12 H 0.281696840 1.188941580 -0.086131050 H13 H 0.204763790 1.246684670 -0.201928860 H14 H 0.502009480 0.916909360 0.449305680 H15 H 0.098046630 1.332934250 0.409314670 H16 H 0.058995700 1.207835820 0.349101670 H17 H 0.230075330 1.322827560 0.337729670 H18 H 0.001225320 0.695597840 0.052221810 H19 H -0.001218510 0.811477740 0.127021130 H20 H 0.145660110 0.767237530 0.026408540 N1 N 0.459922450 0.930491250 0.420355100 N2 N 0.197113780 1.222077630 -0.155427680 N3 N 0.031704500 0.738051290 0.064139110 N4 N 0.117305410 1.301560190 0.379856360 O1 O 0.104611070 1.260375990 -0.235156620 O2 O 0.455763790 0.870740120 0.534173000 O3 O 0.065655250 0.654084990 -0.005949260 O4 O 0.180034060 1.407025550 0.415909210 #END data_SH1_00738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.1848 _cell_length_b 17.9483 _cell_length_c 26.2438 _cell_angle_alpha 90.0 _cell_angle_beta 140.2982 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610718760 0.196516350 0.653027730 C2 C 0.631979800 0.218433950 0.605173580 C3 C 0.715525240 0.288518800 0.633638950 C4 C 0.747190370 0.318451100 0.599114630 C5 C 0.697304030 0.280126210 0.534920480 C6 C 0.613169630 0.209562980 0.505955940 C7 C 0.582742770 0.180397890 0.544352750 C8 C 0.691036660 0.261567320 0.711851510 C9 C 0.751697230 0.314928480 0.698964850 C10 C 0.828058940 0.377489210 0.745156150 C11 C 0.847448070 0.389724430 0.806051170 C12 C 0.786705250 0.336262090 0.819364760 C13 C 0.707154670 0.271265060 0.769090860 C14 C 0.436508720 0.185551080 0.600959520 C15 C 0.412251780 0.111202870 0.611201980 C16 C 0.264851530 0.089557780 0.570111800 C17 C 0.135391980 0.140749790 0.517165920 C18 C 0.158916430 0.215671740 0.506559420 C19 C 0.316477690 0.235727030 0.551216400 C20 C 0.683358640 0.120502180 0.694117840 C21 C 0.563405260 0.071370100 0.668243840 C22 C 0.602762810 0.000506310 0.697630590 C23 C 0.762711230 -0.024579030 0.753890450 C24 C 0.884077220 0.024558320 0.780208130 C25 C 0.836510730 0.098683020 0.747467900 C26 C 1.038629030 -0.000296970 0.834710670 C27 C 1.088200870 -0.073858280 0.867940690 C28 C 0.809153180 -0.095712270 0.785554690 C29 C 0.032734220 0.264816200 0.455138570 C30 C -0.124883180 0.245867530 0.410193350 C31 C -0.016226240 0.121829260 0.474108430 C32 C 0.565365470 0.172906880 0.443743650 C33 C 0.594561460 0.201057340 0.404793350 C34 C 0.726164120 0.307847600 0.497789050 C35 C 0.806129240 0.348644370 0.878505920 C36 C 0.884945600 0.412986370 0.929117790 C37 C 0.923728720 0.452046680 0.854532490 H1 H 0.809751520 0.371011400 0.619389420 H2 H 0.520148600 0.127835770 0.523548370 H3 H 0.874714220 0.418421000 0.736681980 H4 H 0.661071520 0.230788880 0.778152350 H5 H 0.243506320 0.034031740 0.576744330 H6 H 0.336259150 0.291364660 0.544060970 H7 H 0.514886840 -0.037486340 0.679155800 H8 H 0.925426630 0.136107120 0.766413080 H9 H -0.044475850 0.067255120 0.478349130 H10 H 0.048970890 0.320708360 0.446817810 H11 H 1.129865130 0.035826630 0.854689470 H12 H 0.726624250 -0.135987790 0.769302920 H13 H 0.993425560 -0.170027740 0.861259010 H14 H -0.246472580 0.156782770 0.393418900 H15 H 0.996304380 0.507939560 0.946592200 H16 H 0.972610900 0.494718950 0.848784300 H17 H 0.761366850 0.309204300 0.888906500 H18 H 0.699506640 0.291323270 0.410675760 H19 H 0.788038070 0.360002030 0.515499880 H20 H 0.502676040 0.120356090 0.421734870 N1 N -0.135801980 0.171118210 0.424726000 N2 N 0.960464860 -0.117827070 0.838380540 N3 N 0.677859320 0.270607160 0.437524680 N4 N 0.940291510 0.462125790 0.911364470 O1 O 1.220241060 -0.101744570 0.916099720 O2 O -0.244570320 0.284327530 0.363364370 O3 O 0.558242430 0.173782710 0.349718910 O4 O 0.908887230 0.429688990 0.982845530 #END data_SH1_00739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.3875 _cell_length_b 15.1485 _cell_length_c 59.3013 _cell_angle_alpha 90.0 _cell_angle_beta 17.2903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449435550 1.246155560 0.012114930 C2 C 0.342521810 1.330361260 0.045363740 C3 C 0.477789170 1.397283470 -0.012642120 C4 C 0.412840210 1.477903800 0.004850350 C5 C 0.211044890 1.495509560 0.080597360 C6 C 0.074047810 1.428473820 0.139275760 C7 C 0.149827190 1.344624370 0.117925550 C8 C 0.660180120 1.272142900 -0.071063740 C9 C 0.672301170 1.361632700 -0.083935720 C10 C 0.847681190 1.398202350 -0.154530600 C11 C 1.018322120 1.347538360 -0.215293400 C12 C 1.007237460 1.257429340 -0.202761600 C13 C 0.819036190 1.221973000 -0.127351200 C14 C 0.406841730 1.217664120 0.052464250 C15 C 0.329430870 1.129158900 0.081974020 C16 C 0.281237250 1.090701490 0.120176510 C17 C 0.307836110 1.138415420 0.130691050 C18 C 0.385686430 1.227516060 0.101144130 C19 C 0.434160900 1.265053720 0.061324790 C20 C 0.388152210 1.164458140 0.021709850 C21 C 0.317979840 1.096580060 0.063144530 C22 C 0.255629270 1.017868310 0.078085140 C23 C 0.260257840 1.003206740 0.052562920 C24 C 0.330697210 1.071217150 0.010827230 C25 C 0.394768780 1.152963180 -0.003458250 C26 C 0.334545410 1.056343070 -0.013625140 C27 C 0.271381070 0.975437770 0.000056590 C28 C 0.198905670 0.924836690 0.066108080 C29 C 0.410885290 1.273144780 0.111635310 C30 C 0.363473910 1.236892220 0.151107810 C31 C 0.261577330 1.102725940 0.168878920 C32 C -0.121085710 1.446210580 0.212459430 C33 C -0.199189050 1.529244650 0.234776740 C34 C 0.137350410 1.575913920 0.101465500 C35 C 1.173384220 1.208934580 -0.262002890 C36 C 1.361912640 1.243089720 -0.337418420 C37 C 1.199518090 1.381218530 -0.287852170 H1 H 0.511464880 1.529287570 -0.037680000 H2 H 0.049799020 1.293835090 0.160937350 H3 H 0.860685770 1.465275980 -0.165681450 H4 H 0.807972120 1.154883430 -0.116942050 H5 H 0.222826010 1.024313700 0.142899440 H6 H 0.492382340 1.331435420 0.038899770 H7 H 0.202259280 0.965821130 0.109095580 H8 H 0.447790230 1.204436040 -0.034508190 H9 H 0.202851840 1.036812950 0.192741730 H10 H 0.468732710 1.339491000 0.089866510 H11 H 0.386694590 1.106524550 -0.044731200 H12 H 0.144260190 0.870628110 0.096743440 H13 H 0.159604570 0.855246600 0.051623240 H14 H 0.253829480 1.122466470 0.205980650 H15 H 1.489741620 1.357262340 -0.396911490 H16 H 1.221203980 1.447693560 -0.302273250 H17 H 1.166729550 1.141813730 -0.253282200 H18 H -0.105880770 1.649745000 0.187935500 H19 H 0.228882850 1.629585880 0.061443460 H20 H -0.224267170 1.396777700 0.256556140 N1 N 0.288121570 1.149121620 0.177930170 N2 N 0.204849160 0.912852030 0.041441060 N3 N -0.053171350 1.590660240 0.173154830 N4 N 1.357606580 1.332057020 -0.343943250 O1 O 0.268133080 0.955011600 -0.018649600 O2 O 0.379333950 1.270721310 0.163747030 O3 O -0.367478460 1.552237180 0.297184210 O4 O 1.517564150 1.206703940 -0.393746520 #END data_SH1_00740 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 9.3706 _cell_length_b 41.5366 _cell_length_c 26.4874 _cell_angle_alpha 90.0 _cell_angle_beta 159.5119 _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 0.750361090 0.595778110 0.500103120 C2 C 0.407573650 0.618993990 0.401529320 C3 C 0.540435010 0.651949900 0.439730880 C4 C 0.281104510 0.676640450 0.365159740 C5 C -0.120753170 0.669674060 0.249612850 C6 C -0.256607870 0.636563910 0.210548290 C7 C 0.028235990 0.611427560 0.292450440 C8 C 1.093118240 0.618995740 0.598664450 C9 C 0.960207010 0.651951070 0.560436840 C10 C 1.219523150 0.676642600 0.635001260 C11 C 1.621403830 0.669676950 0.750563160 C12 C 1.757297910 0.636567250 0.789649050 C13 C 1.472475250 0.611430070 0.707756020 C14 C 0.871672560 0.572560850 0.582749160 C15 C 0.824437010 0.539605470 0.550649790 C16 C 0.916148960 0.514914770 0.613159770 C17 C 1.058563670 0.521881450 0.710113140 C18 C 1.106881620 0.554991290 0.742938900 C19 C 1.006091190 0.580127600 0.674261960 C20 C 0.628966380 0.572561740 0.417430230 C21 C 0.675805230 0.539605940 0.449415100 C22 C 0.583858040 0.514914950 0.386838380 C23 C 0.441592890 0.521881120 0.289928500 C24 C 0.393706410 0.554990700 0.257226230 C25 C 0.494748850 0.580127730 0.325974680 C26 C 0.255648110 0.561472040 0.163202330 C27 C 0.153562320 0.536781820 0.093755040 C28 C 0.344000010 0.497845170 0.223538520 C29 C 1.245058270 0.561473820 0.836996280 C30 C 1.346831760 0.536784300 0.906354830 C31 C 1.155927300 0.497846210 0.776438370 C32 C -0.646415280 0.630082130 0.098472240 C33 C -0.934112830 0.654771840 0.015752360 C34 C -0.395781090 0.693709520 0.170534850 C35 C 2.147131690 0.630086030 0.901742140 C36 C 2.434818010 0.654776870 0.984460270 C37 C 1.896435410 0.693713160 0.829647160 H1 H 0.373484690 0.701599490 0.391722120 H2 H -0.067771810 0.586590620 0.264840480 H3 H 1.127114470 0.701601390 0.608421320 H4 H 1.568487820 0.586593000 0.735373910 H5 H 0.883278740 0.489955760 0.590834420 H6 H 1.040199640 0.604965150 0.697444540 H7 H 0.616409930 0.489956070 0.409072520 H8 H 0.460965620 0.604964640 0.302882420 H9 H 1.129119700 0.472531770 0.758228590 H10 H 1.282118120 0.586031750 0.862164690 H11 H 0.218923930 0.586029550 0.138128150 H12 H 0.370491370 0.472530810 0.241658560 H13 H 0.139963830 0.487339080 0.084653840 H14 H 1.359832180 0.487341560 0.915286270 H15 H 2.472065610 0.704219740 0.995172440 H16 H 1.821060760 0.719027260 0.807971840 H17 H 2.251306280 0.605528590 0.931704960 H18 H -0.971370540 0.704215140 0.005038580 H19 H -0.320423070 0.719023830 0.192201650 H20 H -0.750573460 0.605524570 0.068520110 N1 N 1.289255390 0.505098760 0.867196430 N2 N 0.210783850 0.505096720 0.132812890 N3 N -0.771923500 0.686457480 0.062385770 N4 N 2.272594300 0.686461780 0.937807390 O1 O 0.029738190 0.539604910 0.009438250 O2 O 1.470617670 0.539608070 0.990659160 O3 O -1.283651380 0.651947660 -0.084749520 O4 O 2.784354200 0.651954340 1.084970500 #END data_SH1_00741 loop_ _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 12.3444 _cell_length_b 19.313 _cell_length_c 13.2534 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430447180 0.757010880 0.250014370 C2 C 0.478963570 0.720080350 0.158071920 C3 C 0.564582410 0.761379170 0.114446030 C4 C 0.619019660 0.738024830 0.031417690 C5 C 0.590802230 0.672745830 -0.011802570 C6 C 0.504721770 0.630894460 0.031698180 C7 C 0.449872620 0.657821050 0.119155670 C8 C 0.497500170 0.823803110 0.254225790 C9 C 0.575938070 0.824889940 0.173328000 C10 C 0.644407410 0.880005220 0.163054690 C11 C 0.637939170 0.936328000 0.232589320 C12 C 0.559196950 0.935593300 0.314196340 C13 C 0.488920400 0.876333480 0.321725140 C14 C 0.308311630 0.770046260 0.240562640 C15 C 0.251233950 0.737974430 0.323471060 C16 C 0.141091450 0.743243560 0.329769810 C17 C 0.082982490 0.780545370 0.254115320 C18 C 0.139886010 0.812963890 0.170455560 C19 C 0.255928000 0.805891890 0.167278610 C20 C 0.437019480 0.714095190 0.347191310 C21 C 0.330045710 0.703711420 0.388761680 C22 C 0.317278230 0.666643500 0.475731300 C23 C 0.410066940 0.638326330 0.525081030 C24 C 0.517984410 0.648566750 0.483686010 C25 C 0.527072090 0.688013580 0.391912320 C26 C 0.607306590 0.620911640 0.532073390 C27 C 0.599867440 0.581514070 0.623443840 C28 C 0.401877880 0.600384710 0.613245880 C29 C 0.082832640 0.848975410 0.097591410 C30 C -0.032635670 0.856563860 0.099474610 C31 C -0.028477050 0.787532080 0.256743280 C32 C 0.478028170 0.567751500 -0.010755870 C33 C 0.531684510 0.540106420 -0.097773940 C34 C 0.643174690 0.646596560 -0.095805390 C35 C 0.553615230 0.990404070 0.381132690 C36 C 0.622856020 1.049810370 0.374846500 C37 C 0.705201710 0.993399570 0.225757800 H1 H 0.683639100 0.768055480 -0.002779170 H2 H 0.385465280 0.627319200 0.152619500 H3 H 0.704037140 0.882076610 0.102945640 H4 H 0.429688740 0.874885980 0.382107300 H5 H 0.096312930 0.719624650 0.391274510 H6 H 0.299728070 0.829720910 0.105439030 H7 H 0.237810860 0.658106050 0.508497210 H8 H 0.606916380 0.696184820 0.359946360 H9 H -0.077335370 0.765079370 0.316276580 H10 H 0.124406340 0.873300040 0.035019560 H11 H 0.687984850 0.628229470 0.501896060 H12 H 0.324719790 0.590224290 0.649325420 H13 H 0.483795820 0.546609010 0.722598550 H14 H -0.162691920 0.827773570 0.187068790 H15 H 0.746915780 1.087248860 0.286650840 H16 H 0.766167320 0.998277990 0.167357390 H17 H 0.495303170 0.990370900 0.442134540 H18 H 0.653732930 0.566272430 -0.196419040 H19 H 0.708219150 0.674280160 -0.133060050 H20 H 0.414093630 0.536196520 0.021034610 N1 N -0.081047460 0.822921820 0.184549560 N2 N 0.490549150 0.574341320 0.658050600 N3 N 0.614937070 0.585025120 -0.134883630 N4 N 0.697334240 1.045645870 0.292232000 O1 O 0.672520270 0.554789660 0.672472570 O2 O -0.091233390 0.886914360 0.039773380 O3 O 0.515190460 0.485407610 -0.141482310 O4 O 0.625283550 1.100878570 0.429210210 #END data_SH1_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 20.0954 _cell_length_b 21.4634 _cell_length_c 17.4191 _cell_angle_alpha 90.0 _cell_angle_beta 64.8516 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302837510 0.863759200 0.722234960 C2 C 0.280412980 0.808503920 0.682547800 C3 C 0.337274110 0.795312130 0.599084800 C4 C 0.328487960 0.747632500 0.552266640 C5 C 0.262942950 0.711057590 0.586271480 C6 C 0.205478290 0.724060280 0.670230130 C7 C 0.217410930 0.774792280 0.716984350 C8 C 0.378568820 0.880708710 0.652523820 C9 C 0.397380370 0.839522730 0.580702200 C10 C 0.462859490 0.846466700 0.511173640 C11 C 0.512405230 0.894539820 0.509988590 C12 C 0.493843000 0.936167550 0.582042980 C13 C 0.424194560 0.926907460 0.653735300 C14 C 0.247838110 0.917877900 0.746623440 C15 C 0.220963520 0.931483200 0.836030300 C16 C 0.171160650 0.978298840 0.871271420 C17 C 0.145949410 1.013570860 0.819306940 C18 C 0.172758950 1.000145030 0.729271470 C19 C 0.225177470 0.950353290 0.695239610 C20 C 0.304520190 0.847931280 0.807253570 C21 C 0.255669820 0.888650990 0.873157040 C22 C 0.248746070 0.882543610 0.954273560 C23 C 0.289973710 0.835795040 0.973404120 C24 C 0.339248950 0.794644770 0.907402030 C25 C 0.344583170 0.802994500 0.822974770 C26 C 0.378917930 0.749518000 0.926613250 C27 C 0.374328980 0.740504550 1.010242270 C28 C 0.285089540 0.827535320 1.054370820 C29 C 0.147990500 1.034590690 0.679511270 C30 C 0.095843850 1.084302780 0.712238580 C31 C 0.095612060 1.061458630 0.851609860 C32 C 0.142209520 0.688357490 0.702562540 C33 C 0.129352810 0.637694670 0.656984110 C34 C 0.251150440 0.662268240 0.541680460 C35 C 0.542224470 0.982570080 0.580246490 C36 C 0.611768940 0.992500720 0.509479550 C37 C 0.579381650 0.903679800 0.441315580 H1 H 0.370370910 0.736773930 0.489416830 H2 H 0.175153000 0.785165970 0.779707630 H3 H 0.478288990 0.816143060 0.456418610 H4 H 0.409419220 0.957511040 0.708044870 H5 H 0.150121810 0.989443230 0.938255070 H6 H 0.245774500 0.939672360 0.628225520 H7 H 0.212431380 0.912540750 1.004914740 H8 H 0.381063960 0.772734080 0.772938670 H9 H 0.072762670 1.074636890 0.917923710 H10 H 0.167600690 1.024979600 0.612431520 H11 H 0.415744370 0.718650420 0.877959040 H12 H 0.249768690 0.856085600 1.107356250 H13 H 0.320588100 0.777443550 1.130046540 H14 H 0.035972640 1.128867780 0.825442570 H15 H 0.673863040 0.955641380 0.391355860 H16 H 0.597651900 0.874860140 0.384974190 H17 H 0.528940810 1.013801700 0.633540960 H18 H 0.180781150 0.592987010 0.542122640 H19 H 0.291004740 0.649323430 0.478739370 H20 H 0.099103910 0.697643010 0.764983670 N1 N 0.072856780 1.093873370 0.801244960 N2 N 0.324511870 0.783168730 1.070557680 N3 N 0.188956330 0.628638900 0.575230600 N4 N 0.624921510 0.949277040 0.441932780 O1 O 0.406462900 0.702502830 1.034510670 O2 O 0.070188690 1.117641960 0.674668090 O3 O 0.076053960 0.603213720 0.678938400 O4 O 0.658576170 1.031643330 0.500824790 #END data_SH1_00743 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.8883 _cell_length_b 21.0524 _cell_length_c 27.0647 _cell_angle_alpha 90.0 _cell_angle_beta 112.6855 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190373510 0.964621370 0.933508250 C2 C 0.192138590 1.026889660 0.904507590 C3 C 0.240177800 1.018100470 0.869273970 C4 C 0.249795300 1.067818270 0.839442220 C5 C 0.212178520 1.128320560 0.843316470 C6 C 0.163737280 1.137521340 0.878690670 C7 C 0.155470280 1.083634010 0.909256630 C8 C 0.242533530 0.919342740 0.911073780 C9 C 0.271031110 0.952244940 0.873291850 C10 C 0.318766150 0.920593840 0.848423490 C11 C 0.340213330 0.854996830 0.859987320 C12 C 0.311756450 0.821570580 0.897969190 C13 C 0.261636540 0.857064300 0.923091150 C14 C 0.233200010 0.970524850 0.994702810 C15 C 0.167850000 0.952918850 1.017449770 C16 C 0.191973130 0.954790810 1.071640920 C17 C 0.281910360 0.974192750 1.105523840 C18 C 0.348048450 0.991976000 1.082914430 C19 C 0.319242710 0.989202180 1.025587540 C20 C 0.093604860 0.941741330 0.923743080 C21 C 0.082369870 0.935295890 0.973998600 C22 C 0.000874150 0.915395350 0.974503520 C23 C -0.072868540 0.901067580 0.925189660 C24 C -0.062062360 0.907442350 0.874454770 C25 C 0.025152750 0.928568310 0.876098040 C26 C -0.133922440 0.893450460 0.826922580 C27 C -0.221203620 0.872372520 0.824487870 C28 C -0.156809510 0.880759700 0.923341630 C29 C 0.434973940 1.010691730 1.116087880 C30 C 0.464879350 1.013754010 1.173215900 C31 C 0.310001620 0.976950710 1.160616620 C32 C 0.127576410 1.196314460 0.882147690 C33 C 0.135118510 1.250488070 0.852051180 C34 C 0.219890300 1.180266250 0.814065050 C35 C 0.332874890 0.758037480 0.908877710 C36 C 0.382688940 0.721932350 0.884278750 C37 C 0.388343040 0.820640870 0.835995720 H1 H 0.285572580 1.062455220 0.812679630 H2 H 0.119562550 1.089607740 0.935846040 H3 H 0.340954030 0.944217080 0.819887550 H4 H 0.239857020 0.832921360 0.951527960 H5 H 0.144159410 0.941806290 1.089722780 H6 H 0.367645170 1.002298780 1.008012160 H7 H -0.009314300 0.910167760 1.011710430 H8 H 0.034466640 0.933591670 0.838652270 H9 H 0.265244260 0.964545380 1.180854620 H10 H 0.484717950 1.024018910 1.099667500 H11 H -0.126597490 0.898037730 0.788941780 H12 H -0.170878780 0.874693140 0.959180490 H13 H -0.286246640 0.852784310 0.875393410 H14 H 0.415026550 0.997260690 1.231836830 H15 H 0.442856040 0.734178360 0.829871060 H16 H 0.412203790 0.841726240 0.807233940 H17 H 0.312017390 0.732714890 0.937081460 H18 H 0.189807840 1.274421720 0.796928310 H19 H 0.254828050 1.177703110 0.786745360 H20 H 0.091396030 1.203670100 0.908350660 N1 N 0.395036950 0.995375430 1.191521970 N2 N -0.224989900 0.867623890 0.876372020 N3 N 0.183836010 1.236632040 0.818504330 N4 N 0.407561060 0.758970950 0.847625930 O1 O -0.289111030 0.858738450 0.785177590 O2 O 0.539340870 1.029458920 1.206270000 O3 O 0.106158940 1.304298100 0.851838670 O4 O 0.405101260 0.666063190 0.890752300 #END data_SH1_00744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 37.6796 _cell_length_b 28.7871 _cell_length_c 14.5226 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660449580 0.260685310 0.507280080 C2 C 0.636687730 0.286083370 0.437870280 C3 C 0.646218660 0.334641800 0.433213000 C4 C 0.628293990 0.363777900 0.375344490 C5 C 0.600169990 0.345969370 0.319696050 C6 C 0.590430210 0.297135530 0.324013770 C7 C 0.610136680 0.267893170 0.386079050 C8 C 0.684563720 0.299924790 0.541757150 C9 C 0.675536250 0.343116840 0.496821710 C10 C 0.693835950 0.382723370 0.517543180 C11 C 0.721850800 0.381139040 0.583681350 C12 C 0.731085070 0.337792390 0.629185410 C13 C 0.710997020 0.297051360 0.604939080 C14 C 0.639566420 0.236784350 0.584562090 C15 C 0.647329950 0.187640150 0.586127520 C16 C 0.631470210 0.159637500 0.649947490 C17 C 0.607256330 0.179210480 0.714872360 C18 C 0.599315960 0.228643430 0.713714950 C19 C 0.616717750 0.256638600 0.645098730 C20 C 0.680976610 0.219945420 0.464907880 C21 C 0.672685860 0.177328700 0.512856920 C22 C 0.688154150 0.136584030 0.486144400 C23 C 0.712483820 0.136409600 0.410763070 C24 C 0.720956820 0.179167240 0.362178560 C25 C 0.703954430 0.221160960 0.393019160 C26 C 0.744552530 0.178612340 0.289253630 C27 C 0.761729100 0.137169680 0.257572880 C28 C 0.728900640 0.096189080 0.380802560 C29 C 0.575827160 0.247247260 0.776906580 C30 C 0.558253700 0.219943750 0.845681800 C31 C 0.590458290 0.152508120 0.780955770 C32 C 0.563147960 0.280245560 0.269831850 C33 C 0.543237070 0.308808910 0.207672540 C34 C 0.581139770 0.373877550 0.259947590 C35 C 0.758265080 0.336638660 0.693129620 C36 C 0.778548740 0.376816380 0.718147030 C37 C 0.741242740 0.420150620 0.607277640 H1 H 0.634936260 0.400387150 0.370568870 H2 H 0.603244710 0.231380120 0.390209260 H3 H 0.687575930 0.415601410 0.484760780 H4 H 0.717508660 0.264415720 0.638177470 H5 H 0.636850030 0.122620180 0.652571070 H6 H 0.611117310 0.293574490 0.643188930 H7 H 0.682373380 0.104105860 0.521018500 H8 H 0.709956210 0.253381500 0.357612910 H9 H 0.594809560 0.115414920 0.786823430 H10 H 0.569736010 0.283995610 0.776640880 H11 H 0.751040950 0.210242520 0.252626140 H12 H 0.724142640 0.062797310 0.412968370 H13 H 0.763575740 0.067418650 0.288197120 H14 H 0.555614100 0.152027640 0.889345360 H15 H 0.781524130 0.446396320 0.686604310 H16 H 0.736171160 0.453867940 0.576814820 H17 H 0.765350150 0.304556780 0.727392710 H18 H 0.541010020 0.376885270 0.164837830 H19 H 0.586596390 0.410637630 0.252324600 H20 H 0.555687960 0.243957100 0.272518140 N1 N 0.567800580 0.171847850 0.841180760 N2 N 0.751675990 0.097042340 0.309685530 N3 N 0.554807560 0.356190880 0.208413620 N4 N 0.767462230 0.417648660 0.669728390 O1 O 0.782861410 0.132511340 0.194426900 O2 O 0.537162430 0.232461970 0.904573440 O3 O 0.518798170 0.297822820 0.156837140 O4 O 0.802939140 0.379942960 0.773237060 #END data_SH1_00745 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 49.2114 _cell_length_b 26.0062 _cell_length_c 13.3884 _cell_angle_alpha 90.0 _cell_angle_beta 27.5138 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141007040 0.156655130 0.573614580 C2 C 0.119758720 0.118676570 0.722751350 C3 C 0.134184560 0.066617420 0.647080190 C4 C 0.119156250 0.026540910 0.756886510 C5 C 0.089191800 0.036426580 0.946313530 C6 C 0.074530330 0.088722460 1.023431240 C7 C 0.091335740 0.129585370 0.901959480 C8 C 0.169102550 0.120724330 0.404722360 C9 C 0.164402890 0.067871450 0.452332510 C10 C 0.186712820 0.029345220 0.321512930 C11 C 0.214615500 0.041634980 0.138031930 C12 C 0.219506460 0.094742430 0.089105620 C13 C 0.195288030 0.133901210 0.231968210 C14 C 0.091482230 0.189963550 0.691881410 C15 C 0.104482300 0.243832930 0.663978330 C16 C 0.065955470 0.280374110 0.756526560 C17 C 0.012940340 0.265009270 0.880565670 C18 C -0.000435640 0.210862440 0.909332140 C19 C 0.041586380 0.173883390 0.808544800 C20 C 0.183684200 0.197256490 0.475132760 C21 C 0.160939760 0.248298720 0.531262180 C22 C 0.192169010 0.290359050 0.459836990 C23 C 0.247248240 0.283546960 0.329802130 C24 C 0.270417720 0.232291750 0.272658510 C25 C 0.235826000 0.189250080 0.351935430 C26 C 0.323803820 0.226123230 0.146657450 C27 C 0.358844200 0.268484080 0.066299460 C28 C 0.280681750 0.324731620 0.253167630 C29 C -0.051901520 0.196396370 1.029760500 C30 C -0.094244920 0.232633690 1.131277050 C31 C -0.027597410 0.300340180 0.977763680 C32 C 0.045498150 0.097872330 1.207081430 C33 C 0.028418210 0.057711590 1.330076940 C34 C 0.072928910 -0.002654760 1.063705130 C35 C 0.246618750 0.106225450 -0.089008720 C36 C 0.270975650 0.067785560 -0.233004310 C37 C 0.237959440 0.004198810 0.000202310 H1 H 0.129487660 -0.012910610 0.703402830 H2 H 0.080766290 0.168832030 0.957058880 H3 H 0.183748720 -0.010658240 0.353738680 H4 H 0.198527600 0.173721570 0.198024440 H5 H 0.074689580 0.321084590 0.738012560 H6 H 0.032348120 0.133327840 0.828263900 H7 H 0.176052950 0.329103330 0.499738790 H8 H 0.252414110 0.150738540 0.310919020 H9 H -0.021202800 0.341435370 0.964766950 H10 H -0.062274090 0.156199270 1.052149880 H11 H 0.341443530 0.188143040 0.103206970 H12 H 0.266799520 0.364222710 0.287856700 H13 H 0.356536230 0.347578690 0.075748590 H14 H -0.106559780 0.310936030 1.164186630 H15 H 0.280943810 -0.010802830 -0.271316220 H16 H 0.236266550 -0.036319800 0.024396420 H17 H 0.250489480 0.145625320 -0.126865310 H18 H 0.033025140 -0.021100220 1.326324150 H19 H 0.082088300 -0.042722620 1.017964570 H20 H 0.034381460 0.136649800 1.265848300 N1 N -0.077111610 0.284793900 1.093545760 N2 N 0.332341840 0.317191610 0.131163330 N3 N 0.044769680 0.007762220 1.241335000 N4 N 0.263974490 0.016866860 -0.171242270 O1 O 0.406270360 0.267709730 -0.045393570 O2 O -0.140839710 0.224419760 1.240580110 O3 O 0.002830010 0.061160450 1.493470870 O4 O 0.295720890 0.073323940 -0.393963410 #END data_SH1_00746 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.2312 _cell_length_b 9.2782 _cell_length_c 16.8964 _cell_angle_alpha 130.9277 _cell_angle_beta 78.6456 _cell_angle_gamma 87.5209 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.669398510 0.352420270 0.177045210 C2 C 0.659331990 0.377881880 0.098194190 C3 C 0.696244850 0.195066500 -0.014263230 C4 C 0.694241990 0.184957450 -0.098212080 C5 C 0.655555970 0.355735420 -0.074123460 C6 C 0.618271580 0.540240550 0.038862290 C7 C 0.622025720 0.543159050 0.124309270 C8 C 0.716000020 0.135560380 0.097607100 C9 C 0.730939460 0.046681490 -0.014623030 C10 C 0.771800570 -0.146765420 -0.099014870 C11 C 0.799534450 -0.260107430 -0.075609990 C12 C 0.784720770 -0.171645590 0.037143800 C13 C 0.741407930 0.032664860 0.123076410 C14 C 0.719122150 0.491856080 0.255744510 C15 C 0.666809630 0.610818650 0.368260980 C16 C 0.698818660 0.745710540 0.452092050 C17 C 0.784040150 0.768207420 0.427818780 C18 C 0.837067520 0.648978380 0.314771890 C19 C 0.800342470 0.509009410 0.229455070 C20 C 0.583122230 0.404411210 0.256635610 C21 C 0.583530880 0.557278450 0.368806910 C22 C 0.512641230 0.626026050 0.453315410 C23 C 0.438397560 0.546045040 0.430092220 C24 C 0.437518270 0.392159530 0.317400580 C25 C 0.513826950 0.324807540 0.231338230 C26 C 0.365275210 0.315729800 0.295814520 C27 C 0.288747860 0.380885620 0.380357530 C28 C 0.364899020 0.610117110 0.512388350 C29 C 0.919521950 0.671927250 0.292164710 C30 C 0.957164060 0.810430460 0.375954710 C31 C 0.819690190 0.902371270 0.509394860 C32 C 0.580969900 0.704771900 0.061288650 C33 C 0.576631850 0.704708360 -0.022633350 C34 C 0.651748630 0.353888000 -0.155825890 C35 C 0.811834540 -0.282734700 0.058907510 C36 C 0.855034800 -0.486214530 -0.025505960 C37 C 0.841179430 -0.456407070 -0.157781200 H1 H 0.721517300 0.049417210 -0.183374320 H2 H 0.594541300 0.679470190 0.209058360 H3 H 0.783795740 -0.216996780 -0.184019580 H4 H 0.729808420 0.101123560 0.207663100 H5 H 0.660835510 0.836867230 0.537296490 H6 H 0.838940650 0.418824490 0.144659990 H7 H 0.511314250 0.740747410 0.538278430 H8 H 0.514344430 0.210110100 0.146795610 H9 H 0.784807550 0.997151970 0.595788710 H10 H 0.959524170 0.583913880 0.208312160 H11 H 0.363950690 0.201163250 0.212235120 H12 H 0.359913290 0.724145750 0.598585410 H13 H 0.242413530 0.580085450 0.548953930 H14 H 0.925631070 1.019058780 0.544453740 H15 H 0.897025590 -0.703184830 -0.194085510 H16 H 0.854869910 -0.534112500 -0.244011650 H17 H 0.801127140 -0.218317470 0.142534080 H18 H 0.612462950 0.514068970 -0.191151170 H19 H 0.677895630 0.222898770 -0.242184770 H20 H 0.553033510 0.842815050 0.145092230 N1 N 0.900037710 0.920405210 0.484180580 N2 N 0.295975460 0.532257140 0.488158860 N3 N 0.614967210 0.516759700 -0.130785350 N4 N 0.866556100 -0.559488870 -0.133380440 O1 O 0.221615970 0.324684570 0.371189700 O2 O 1.028734950 0.843365600 0.365872740 O3 O 0.545530480 0.839919230 -0.012709670 O4 O 0.881703110 -0.598132080 -0.016180430 #END data_SH1_00747 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.9275 _cell_length_b 24.2223 _cell_length_c 19.2472 _cell_angle_alpha 90.0 _cell_angle_beta 38.0601 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.938010210 0.660841920 0.927202180 C2 C 0.864863150 0.621334060 1.023391470 C3 C 0.894246010 0.564708810 0.986488590 C4 C 0.839071420 0.522599270 1.059329090 C5 C 0.752452230 0.534896090 1.171797840 C6 C 0.722428100 0.591788440 1.209534430 C7 C 0.783094050 0.634640100 1.129538760 C8 C 1.012288440 0.620731020 0.831443110 C9 C 0.984527360 0.564339410 0.868950120 C10 C 1.040904780 0.521774290 0.796564080 C11 C 1.127167440 0.533366470 0.683972050 C12 C 1.155564680 0.590020110 0.645629160 C13 C 1.093674560 0.633371680 0.725160840 C14 C 0.830858700 0.700122800 0.956843680 C15 C 0.871336680 0.756836310 0.945024090 C16 C 0.790075210 0.798772580 0.967406650 C17 C 0.665308060 0.786206070 1.002426000 C18 C 0.623913410 0.729223110 1.014498670 C19 C 0.713112500 0.686562200 0.989909950 C20 C 1.044024780 0.701180190 0.897153280 C21 C 1.001862680 0.757483900 0.908477560 C22 C 1.081872350 0.800221850 0.885708170 C23 C 1.207008470 0.788897770 0.850775700 C24 C 1.250105030 0.732334960 0.839190060 C25 C 1.162183190 0.688792730 0.864169020 C26 C 1.371477650 0.721823690 0.805315120 C27 C 1.460293850 0.764604240 0.780099480 C28 C 1.291902920 0.830536900 0.826666960 C29 C 0.502882500 0.717505310 1.048458880 C30 C 0.412797510 0.759395720 1.073309510 C31 C 0.579194220 0.826994100 1.026158580 C32 C 0.638396300 0.603243700 1.318641220 C33 C 0.577097880 0.561160360 1.399435630 C34 C 0.693866340 0.493923490 1.249036970 C35 C 1.239261220 0.600792230 0.536408490 C36 C 1.301751840 0.558203500 0.456073070 C37 C 1.186907230 0.491911240 0.607180370 H1 H 0.859550300 0.479721550 1.033689330 H2 H 0.761850270 0.677311660 1.156189450 H3 H 1.021657460 0.479058780 0.822658160 H4 H 1.113695320 0.675875300 0.698061000 H5 H 0.818160670 0.841712240 0.959178960 H6 H 0.683898190 0.643825260 0.998459500 H7 H 1.052505750 0.842875880 0.893566630 H8 H 1.192682160 0.646353350 0.855980710 H9 H 0.601985130 0.870516890 1.019399970 H10 H 0.471137270 0.675235190 1.057698990 H11 H 1.404493660 0.679876070 0.796429420 H12 H 1.267811630 0.873826780 0.833050400 H13 H 1.470588700 0.849440850 0.776516320 H14 H 0.399967430 0.844117030 1.076154190 H15 H 1.310958600 0.473391940 0.446100100 H16 H 1.171314180 0.448571500 0.628516710 H17 H 1.261049960 0.642809260 0.507023020 H18 H 0.570285760 0.476413300 1.410322090 H19 H 0.710695210 0.450451510 1.228165650 H20 H 0.615402290 0.645443320 1.347578600 N1 N 0.462431300 0.813977090 1.058937820 N2 N 1.409041300 0.818683830 0.793990040 N3 N 0.612761540 0.506687550 1.354307160 N4 N 1.267645750 0.504015910 0.501780810 O1 O 1.569043950 0.760303500 0.749707020 O2 O 0.304180360 0.754013910 1.103762610 O3 O 0.501830000 0.566308780 1.497293580 O4 O 1.376857050 0.562737310 0.358175940 #END data_SH1_00748 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 48.8274 _cell_length_b 26.1339 _cell_length_c 13.4143 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.847824160 0.695115230 0.775523920 C2 C 0.837656490 0.657034430 0.696793550 C3 C 0.813693630 0.676967910 0.646943170 C4 C 0.801260230 0.649034370 0.573733140 C5 C 0.812073010 0.600169110 0.546924750 C6 C 0.836185090 0.579860690 0.596769110 C7 C 0.848523970 0.610790710 0.673377260 C8 C 0.827108950 0.738917410 0.765306820 C9 C 0.807236050 0.727109030 0.688891280 C10 C 0.786824830 0.761128380 0.667508830 C11 C 0.785276150 0.808273420 0.721014080 C12 C 0.805205670 0.820418660 0.798023980 C13 C 0.826304130 0.783293500 0.817716960 C14 C 0.848982510 0.672407690 0.880866190 C15 C 0.876442980 0.676015920 0.920371150 C16 C 0.882059040 0.657948210 1.013713280 C17 C 0.860674400 0.635558090 1.071758000 C18 C 0.832986610 0.631799730 1.032489080 C19 C 0.828138470 0.651394690 0.933756360 C20 C 0.877552270 0.712092620 0.759111160 C21 C 0.893937520 0.700314670 0.845814980 C22 C 0.921170100 0.712268040 0.847037900 C23 C 0.933285140 0.736392690 0.762321100 C24 C 0.916921920 0.748363640 0.674793270 C25 C 0.888328120 0.734994970 0.677254660 C26 C 0.928858890 0.771725960 0.593136410 C27 C 0.957275260 0.785311770 0.589307900 C28 C 0.960738240 0.749326700 0.759490140 C29 C 0.812425290 0.610049580 1.089325660 C30 C 0.816857410 0.590340320 1.187707960 C31 C 0.865198140 0.616671780 1.166644700 C32 C 0.846488680 0.532490390 0.570242630 C33 C 0.834490030 0.501162440 0.494207710 C34 C 0.800314970 0.570274800 0.473407870 C35 C 0.803521300 0.866187800 0.849392620 C36 C 0.782675240 0.903598820 0.830842450 C37 C 0.765058910 0.844088750 0.702458010 H1 H 0.783238690 0.663146050 0.535156020 H2 H 0.866521250 0.596263940 0.711353420 H3 H 0.771647390 0.753171680 0.610458970 H4 H 0.841344750 0.791694470 0.874895510 H5 H 0.902512690 0.660200840 1.045096900 H6 H 0.807616250 0.648914700 0.903240630 H7 H 0.933923150 0.703825450 0.911237480 H8 H 0.875806170 0.743637790 0.612651170 H9 H 0.885178160 0.617899350 1.201736170 H10 H 0.791748000 0.607070150 1.060801100 H11 H 0.916863470 0.780799900 0.527614570 H12 H 0.974437510 0.741821190 0.821344690 H13 H 0.991719920 0.781326110 0.677355520 H14 H 0.848193100 0.582066700 1.289011970 H15 H 0.749215950 0.914139980 0.739861600 H16 H 0.749381450 0.838205900 0.646436460 H17 H 0.818250920 0.875599660 0.906849130 H18 H 0.802176960 0.502805470 0.395778390 H19 H 0.782319190 0.582397610 0.432448270 H20 H 0.864425130 0.517023460 0.606870620 N1 N 0.844694560 0.595806930 1.219577440 N2 N 0.971592920 0.771992160 0.678787100 N3 N 0.810921330 0.524443580 0.449719900 N4 N 0.764097300 0.888130000 0.753934580 O1 O 0.969966870 0.805887560 0.521810510 O2 O 0.800410880 0.570456930 1.244383800 O3 O 0.841742800 0.459056650 0.464694310 O4 O 0.779175950 0.945001930 0.871180750 #END data_SH1_00749 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0269 _cell_length_b 24.0726 _cell_length_c 13.2806 _cell_angle_alpha 90.0 _cell_angle_beta 45.4022 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.690922250 0.069714360 0.091489140 C2 C 0.738836540 0.098497120 -0.043553670 C3 C 0.651644110 0.135374250 -0.011556750 C4 C 0.676235400 0.165305830 -0.117182830 C5 C 0.788315610 0.159905460 -0.258933370 C6 C 0.876510600 0.122872700 -0.291933430 C7 C 0.846256720 0.092271010 -0.176870520 C8 C 0.567067560 0.094092080 0.204002400 C9 C 0.546467010 0.132679800 0.140031310 C10 C 0.441108380 0.159283260 0.221701740 C11 C 0.351809140 0.148727580 0.370207480 C12 C 0.371914730 0.109943540 0.435329850 C13 C 0.484392260 0.082989320 0.344656930 C14 C 0.692302320 0.006135080 0.082997330 C15 C 0.760444070 -0.017246940 0.106567120 C16 C 0.773159400 -0.073507370 0.103571010 C17 C 0.718812470 -0.108915510 0.077094170 C18 C 0.650093000 -0.085678440 0.053287870 C19 C 0.639385100 -0.026152560 0.057522250 C20 C 0.765512090 0.080138850 0.122478470 C21 C 0.805276680 0.028068170 0.130737700 C22 C 0.873390790 0.027796900 0.157601420 C23 C 0.904911070 0.079154150 0.177373120 C24 C 0.865211440 0.131723190 0.169214810 C25 C 0.793627280 0.129749690 0.140686450 C26 C 0.896253100 0.181227160 0.188510110 C27 C 0.967419640 0.184021330 0.216975710 C28 C 0.973652600 0.081329690 0.204794550 C29 C 0.597817530 -0.120341600 0.027747610 C30 C 0.607496540 -0.179664840 0.023120610 C31 C 0.728755360 -0.166122710 0.072906490 C32 C 0.984778170 0.117945360 -0.429575110 C33 C 1.016477210 0.148051920 -0.545455690 C34 C 0.817910520 0.189182620 -0.369919610 C35 C 0.284842130 0.100023400 0.579256490 C36 C 0.172376950 0.126447010 0.671177880 C37 C 0.243584750 0.174479430 0.457870170 H1 H 0.612265490 0.193287100 -0.095927120 H2 H 0.910936400 0.064456200 -0.199489550 H3 H 0.423439100 0.188455530 0.176234380 H4 H 0.500959280 0.053931990 0.391364450 H5 H 0.823890140 -0.092106910 0.120939640 H6 H 0.588477710 -0.008080070 0.039992730 H7 H 0.904387400 -0.010748100 0.164331180 H8 H 0.763204110 0.168545240 0.134241950 H9 H 0.778240510 -0.186967080 0.089479910 H10 H 0.546480410 -0.103470570 0.009906210 H11 H 0.867171310 0.220583390 0.182651200 H12 H 1.007056950 0.044214990 0.212663960 H13 H 1.052371090 0.131442810 0.242956350 H14 H 0.684435610 -0.240288960 0.044887690 H15 H 0.082173540 0.182809170 0.660643280 H16 H 0.221065540 0.203944190 0.418373230 H17 H 0.298907040 0.071235340 0.628778630 H18 H 0.944940890 0.204894430 -0.582893470 H19 H 0.757624590 0.217680560 -0.354982170 H20 H 1.051042790 0.090501620 -0.455274900 N1 N 0.676682540 -0.198428480 0.047777090 N2 N 1.001973850 0.130238950 0.222928480 N3 N 0.924014460 0.183287580 -0.502249720 N4 N 0.161198230 0.163765900 0.597232930 O1 O 1.000149700 0.224988460 0.235714680 O2 O 0.565540020 -0.214166050 0.001630650 O3 O 1.108673450 0.147057170 -0.670322730 O4 O 0.089416100 0.120970550 0.798771100 #END data_SH1_00750 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.8578 _cell_length_b 14.1311 _cell_length_c 28.6024 _cell_angle_alpha 90.0 _cell_angle_beta 89.6906 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.039285370 0.272659840 0.553414770 C2 C 0.050255060 0.202582700 0.593184810 C3 C 0.063665800 0.110587200 0.574410520 C4 C 0.074961110 0.037327770 0.603928530 C5 C 0.073421100 0.052255240 0.653292410 C6 C 0.059958050 0.144653730 0.672441820 C7 C 0.048391420 0.219490130 0.639859280 C8 C 0.047862600 0.210857060 0.509930430 C9 C 0.062204350 0.115655210 0.523431110 C10 C 0.071695740 0.048659750 0.489961220 C11 C 0.067363820 0.073298630 0.441712470 C12 C 0.052946140 0.168974670 0.427862070 C13 C 0.043350430 0.236924960 0.464467160 C14 C -0.016900180 0.317264130 0.555984370 C15 C -0.012776140 0.419134410 0.558371510 C16 C -0.058285210 0.473115980 0.560894980 C17 C -0.109773810 0.428312660 0.561149670 C18 C -0.114236340 0.325818570 0.558752930 C19 C -0.065083560 0.272159630 0.556146390 C20 C 0.075930810 0.359937630 0.554571130 C21 C 0.044067560 0.445264920 0.557507870 C22 C 0.068792600 0.531534900 0.558966030 C23 C 0.126144290 0.536767420 0.557578090 C24 C 0.158476660 0.451189380 0.554621680 C25 C 0.130483200 0.362064540 0.553173200 C26 C 0.213995520 0.457049460 0.553303660 C27 C 0.242564700 0.545083110 0.554714130 C28 C 0.153273300 0.622154280 0.558961360 C29 C -0.164298790 0.283139940 0.559018710 C30 C -0.213651080 0.335351300 0.561599110 C31 C -0.157135570 0.479455260 0.563642460 C32 C 0.058574460 0.158347620 0.720305310 C33 C 0.069960310 0.084743960 0.753271090 C34 C 0.084488680 -0.019336540 0.684771470 C35 C 0.048864590 0.192094360 0.381036060 C36 C 0.058260900 0.125445630 0.344119460 C37 C 0.076524080 0.008353990 0.406386660 H1 H 0.085145870 -0.032444520 0.590711020 H2 H 0.038274980 0.288873910 0.653506140 H3 H 0.082529740 -0.023341410 0.499183500 H4 H 0.032553510 0.308623140 0.454798000 H5 H -0.056279600 0.549754090 0.562722180 H6 H -0.067627190 0.195642150 0.554340590 H7 H 0.045778090 0.596670480 0.561173270 H8 H 0.153936010 0.297501090 0.550962260 H9 H -0.157584940 0.556043530 0.565528890 H10 H -0.168065390 0.206909390 0.557244560 H11 H 0.238435080 0.393786570 0.551104860 H12 H 0.132413730 0.689358470 0.561166300 H13 H 0.226800780 0.687825340 0.558644790 H14 H -0.239506600 0.473457200 0.565657100 H15 H 0.078939410 -0.014533750 0.335638760 H16 H 0.087442100 -0.064453620 0.413513890 H17 H 0.038158940 0.263097970 0.370352600 H18 H 0.090900270 -0.056135840 0.753838090 H19 H 0.094883050 -0.090323100 0.673592510 H20 H 0.048602580 0.226838710 0.734920120 N1 N -0.205022610 0.435440570 0.563819440 N2 N 0.207264270 0.624975350 0.557609900 N3 N 0.082735650 -0.003288710 0.731036270 N4 N 0.072166610 0.033496230 0.361282850 O1 O 0.291088470 0.558825050 0.553775540 O2 O -0.259796630 0.305571270 0.562089870 O3 O 0.069980910 0.088538420 0.795949660 O4 O 0.055854990 0.137684690 0.301896070 #END data_SH1_00751 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.8939 _cell_length_b 14.8855 _cell_length_c 13.2637 _cell_angle_alpha 74.0059 _cell_angle_beta 71.5181 _cell_angle_gamma 88.8862 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313696200 0.793787320 0.320432340 C2 C 0.313898510 0.698041620 0.401930500 C3 C 0.261297730 0.701870460 0.514796480 C4 C 0.252537800 0.623781410 0.600991800 C5 C 0.295589690 0.538651990 0.578837890 C6 C 0.348634110 0.534270480 0.465454410 C7 C 0.355761490 0.618469310 0.377607640 C8 C 0.255369790 0.852691360 0.398811290 C9 C 0.225451360 0.796565770 0.512886740 C10 C 0.172397910 0.835477490 0.596720830 C11 C 0.146800610 0.931663360 0.570904910 C12 C 0.176658810 0.988584230 0.456284400 C13 C 0.232460960 0.944271380 0.371032350 C14 C 0.438106920 0.834265940 0.241623030 C15 C 0.442407150 0.851810330 0.127715540 C16 C 0.545461560 0.888071880 0.043558030 C17 C 0.648525600 0.908451240 0.068870490 C18 C 0.644858420 0.890982370 0.183319490 C19 C 0.534150260 0.852714410 0.268927310 C20 C 0.247404590 0.790125640 0.239364440 C21 C 0.325634730 0.824778510 0.126332330 C22 C 0.284410770 0.827637840 0.040462880 C23 C 0.163896070 0.796239350 0.063122520 C24 C 0.084641850 0.761274370 0.176674220 C25 C 0.132401930 0.759717920 0.264163360 C26 C -0.031915230 0.731023300 0.197704440 C27 C -0.081028160 0.732034260 0.111744380 C28 C 0.117487720 0.797548730 -0.020543070 C29 C 0.745177960 0.910976090 0.206925180 C30 C 0.856125870 0.949067060 0.122865310 C31 C 0.755124200 0.945224480 -0.012978750 C32 C 0.390063230 0.451474370 0.444914360 C33 C 0.383744850 0.366985790 0.531236400 C34 C 0.289005510 0.457540690 0.662849450 C35 C 0.151473470 1.081668660 0.432191220 C36 C 0.095989090 1.126981430 0.515893420 C37 C 0.093226740 0.974640110 0.652411040 H1 H 0.213405790 0.624821840 0.686508040 H2 H 0.395040590 0.616514170 0.292528220 H3 H 0.149032210 0.794832330 0.683078470 H4 H 0.255370230 0.985632800 0.285077460 H5 H 0.551016300 0.901886580 -0.042683340 H6 H 0.529751030 0.839219710 0.354762540 H7 H 0.341363450 0.853350680 -0.045168510 H8 H 0.074591470 0.733880040 0.349362710 H9 H 0.765856460 0.960425260 -0.100387910 H10 H 0.743393500 0.898242680 0.291824250 H11 H -0.091639590 0.704869870 0.281915040 H12 H 0.170154460 0.822439820 -0.107454410 H13 H -0.029470880 0.768765710 -0.058614920 H14 H 0.928394170 0.990645370 -0.047249120 H15 H 0.030926980 1.096161340 0.685962430 H16 H 0.067976050 0.937555060 0.739914630 H17 H 0.173331180 1.124649760 0.347161810 H18 H 0.325040240 0.319357940 0.701646450 H19 H 0.250880510 0.454459340 0.749666480 H20 H 0.429691880 0.447458790 0.360834100 N1 N 0.850677560 0.963725200 0.013233160 N2 N 0.003771350 0.767567270 0.003184220 N3 N 0.330226470 0.378438570 0.639594920 N4 N 0.070171690 1.065250670 0.625728380 O1 O -0.181796710 0.707272650 0.120311780 O2 O 0.949826540 0.969340610 0.133740980 O3 O 0.417145840 0.290372950 0.523106220 O4 O 0.069675980 1.208072200 0.504581540 #END data_SH1_00752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.2828 _cell_length_b 23.7173 _cell_length_c 13.3566 _cell_angle_alpha 90.0 _cell_angle_beta 50.7996 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433645690 0.343237570 0.993781250 C2 C 0.535280170 0.378622390 0.919772400 C3 C 0.529549770 0.418770360 1.005365590 C4 C 0.612157280 0.454693210 0.959037100 C5 C 0.703876950 0.452297120 0.825895460 C6 C 0.710208880 0.411998170 0.739174750 C7 C 0.621066670 0.375083540 0.792758090 C8 C 0.369274480 0.367467980 1.130762750 C9 C 0.427902140 0.411937730 1.134563860 C10 C 0.384919550 0.439416510 1.247867430 C11 C 0.282014490 0.423930670 1.362109370 C12 C 0.222540580 0.379214600 1.359016200 C13 C 0.271340880 0.351583240 1.237250260 C14 C 0.376133420 0.347167530 0.937177570 C15 C 0.364816630 0.291778220 0.902153930 C16 C 0.315603950 0.285605960 0.849641460 C17 C 0.275558880 0.334107230 0.829697990 C18 C 0.286654850 0.389987640 0.864721420 C19 C 0.339131430 0.394220550 0.919694300 C20 C 0.453923390 0.279689080 0.987385950 C21 C 0.412453550 0.250458950 0.932893790 C22 C 0.422102390 0.193232890 0.918357120 C23 C 0.473289950 0.162618420 0.957242870 C24 C 0.515219720 0.191751880 1.012165300 C25 C 0.503018320 0.252061800 1.025456160 C26 C 0.564665870 0.161699850 1.049496450 C27 C 0.577557790 0.101682360 1.037011950 C28 C 0.485267400 0.104687830 0.944720290 C29 C 0.247581520 0.436682090 0.845010140 C30 C 0.195145950 0.433305140 0.790424190 C31 C 0.225067530 0.330322160 0.776950310 C32 C 0.799398230 0.410032420 0.610391630 C33 C 0.888872560 0.446422160 0.555320480 C34 C 0.789758630 0.487639640 0.773838070 C35 C 0.122942300 0.364543340 1.470213550 C36 C 0.073090100 0.391556220 1.592253350 C37 C 0.234700480 0.450312650 1.479360230 H1 H 0.609813070 0.485233730 1.021323420 H2 H 0.624388170 0.344755530 0.729526700 H3 H 0.427323310 0.472960670 1.253287310 H4 H 0.228161770 0.318137940 1.233102500 H5 H 0.306100880 0.244469320 0.822505750 H6 H 0.348137430 0.435555840 0.946391070 H7 H 0.391631650 0.170283720 0.877691610 H8 H 0.533789720 0.274497550 1.066236340 H9 H 0.213338960 0.290404320 0.748096670 H10 H 0.255422100 0.478460630 0.870749150 H11 H 0.596151440 0.182975100 1.090478180 H12 H 0.456451110 0.079607720 0.904808000 H13 H 0.542214480 0.034541050 0.972555570 H14 H 0.151294430 0.373495440 0.720576820 H15 H 0.103739920 0.454432390 1.670773870 H16 H 0.273263220 0.484040500 1.490496280 H17 H 0.078011490 0.331322620 1.468959860 H18 H 0.937564690 0.510510470 0.610912880 H19 H 0.791821560 0.518912790 0.831368280 H20 H 0.804917220 0.380196920 0.545028720 N1 N 0.188165360 0.376659660 0.759282100 N2 N 0.533779560 0.076971010 0.982094320 N3 N 0.875021440 0.484460650 0.648219230 N4 N 0.137795800 0.434874720 1.585305010 O1 O 0.619504350 0.070899520 1.066421860 O2 O 0.157739620 0.471337690 0.768663190 O3 O 0.971246370 0.448493060 0.443898790 O4 O -0.013815480 0.382242130 1.696003980 #END data_SH1_00753 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.4523 _cell_length_b 22.5524 _cell_length_c 23.0579 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327590340 0.836626350 0.370437770 C2 C 0.343016290 0.892871620 0.334319550 C3 C 0.366450120 0.877480140 0.275293680 C4 C 0.383123800 0.921121870 0.235565160 C5 C 0.377259370 0.981841550 0.252724140 C6 C 0.353706220 0.997668800 0.312055290 C7 C 0.336773920 0.950034510 0.352238720 C8 C 0.344719960 0.787479230 0.325735180 C9 C 0.367487340 0.812945020 0.270036070 C10 C 0.385438970 0.776849980 0.223811760 C11 C 0.381547450 0.714001160 0.230904480 C12 C 0.358680160 0.688053420 0.286835090 C13 C 0.340362750 0.728003920 0.334156140 C14 C 0.391328050 0.832540220 0.423468620 C15 C 0.337195390 0.827745100 0.475939340 C16 C 0.380424310 0.823576330 0.528464230 C17 C 0.479132500 0.823982100 0.531132980 C18 C 0.534069040 0.828791840 0.478502770 C19 C 0.485194250 0.833075810 0.424263140 C20 C 0.231285520 0.833629220 0.398227430 C21 C 0.239195650 0.828414120 0.460483580 C22 C 0.161338260 0.825073990 0.493913440 C23 C 0.072401830 0.826774310 0.466992060 C24 C 0.063902360 0.832016180 0.404358170 C25 C 0.148030830 0.835374740 0.371090830 C26 C -0.022565830 0.833631320 0.378724210 C27 C -0.107049230 0.830350180 0.411108870 C28 C -0.008665160 0.823571840 0.498704270 C29 C 0.629627630 0.829139150 0.481570730 C30 C 0.679484020 0.824923590 0.535138460 C31 C 0.526490440 0.819875100 0.583094570 C32 C 0.348221030 1.056612110 0.328221610 C33 C 0.364837800 1.104617960 0.288852160 C34 C 0.393446520 1.027799120 0.214334440 C35 C 0.355090770 0.627128920 0.293234050 C36 C 0.373104990 0.586670600 0.246654520 C37 C 0.399079340 0.675390140 0.185624200 H1 H 0.400851890 0.910732490 0.190965470 H2 H 0.319115080 0.960998560 0.396669970 H3 H 0.402700560 0.794867510 0.181524290 H4 H 0.323198170 0.709451560 0.376187100 H5 H 0.341353650 0.819934460 0.568507480 H6 H 0.525019280 0.836698810 0.384564140 H7 H 0.165403300 0.821137600 0.540759090 H8 H 0.143035960 0.839290660 0.324323650 H9 H 0.491144980 0.816146410 0.624382790 H10 H 0.671161890 0.832696900 0.442658100 H11 H -0.029660390 0.837525820 0.332143840 H12 H -0.008822380 0.819613650 0.545542560 H13 H -0.150419050 0.822917660 0.495800320 H14 H 0.653511670 0.817339440 0.622570780 H15 H 0.407871890 0.588499530 0.160130580 H16 H 0.416642920 0.690845620 0.142506920 H17 H 0.338138970 0.607363670 0.334675520 H18 H 0.399417960 1.117900630 0.203259750 H19 H 0.411380300 1.020080680 0.169329270 H20 H 0.330740450 1.068872450 0.372269070 N1 N 0.619397310 0.820363040 0.584319020 N2 N -0.091400180 0.825282970 0.472233270 N3 N 0.387450860 1.084522980 0.231669640 N4 N 0.394915040 0.616450070 0.193534700 O1 O -0.186677400 0.831346870 0.393325950 O2 O 0.763069550 0.824795050 0.543092740 O3 O 0.362008320 1.157927290 0.298146520 O4 O 0.371989770 0.532502240 0.247191260 #END data_SH1_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 11.9256 _cell_length_b 23.3555 _cell_length_c 15.7688 _cell_angle_alpha 90.0 _cell_angle_beta 124.7916 _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 0.587026500 0.934847580 0.294194840 C2 C 0.454005780 0.905187740 0.210245580 C3 C 0.479574350 0.865393490 0.152947070 C4 C 0.374519220 0.834245110 0.074169420 C5 C 0.239738380 0.841271080 0.048935290 C6 C 0.213232330 0.881241000 0.106268490 C7 C 0.327401210 0.913025200 0.188557350 C8 C 0.691270910 0.907742220 0.278710710 C9 C 0.624860990 0.866954750 0.194874770 C10 C 0.699316750 0.837734430 0.167904560 C11 C 0.842727000 0.847746080 0.222963520 C12 C 0.910264180 0.888733790 0.307427100 C13 C 0.827248830 0.918408380 0.332795160 C14 C 0.580464760 1.000293620 0.284509240 C15 C 0.608934240 1.026209690 0.378091800 C16 C 0.608358020 1.084435790 0.386012270 C17 C 0.579541740 1.119378040 0.301459040 C18 C 0.550804180 1.093595410 0.207032200 C19 C 0.552648260 1.032064580 0.202576200 C20 C 0.622334210 0.926161320 0.403312770 C21 C 0.634567470 0.980815920 0.450838090 C22 C 0.665658660 0.982955790 0.548642250 C23 C 0.685893050 0.930982400 0.603372850 C24 C 0.673750280 0.875816900 0.556036730 C25 C 0.640844630 0.875891800 0.452860440 C26 C 0.693532370 0.825736830 0.609715650 C27 C 0.726325580 0.824806140 0.712428150 C28 C 0.717509810 0.930621880 0.702489520 C29 C 0.523031200 1.127827940 0.125604180 C30 C 0.520724860 1.189122060 0.128604180 C31 C 0.577629720 1.178502760 0.305260870 C32 C 0.082314330 0.887723850 0.081191610 C33 C -0.032569240 0.856477210 -0.000430090 C34 C 0.129646960 0.810870410 -0.030017890 C35 C 1.049210890 0.898104790 0.360252350 C36 C 1.133491790 0.868987750 0.336123710 C37 C 0.923027270 0.819385830 0.198965530 H1 H 0.391030160 0.804076820 0.029950510 H2 H 0.309564910 0.943027300 0.232159060 H3 H 0.651878480 0.806873900 0.105237040 H4 H 0.875856830 0.949134810 0.395559520 H5 H 0.629408970 1.104956110 0.455455250 H6 H 0.531440750 1.012081520 0.132766520 H7 H 0.675426880 1.023456160 0.586064640 H8 H 0.631389930 0.835149540 0.416330970 H9 H 0.597873430 1.201298600 0.372518250 H10 H 0.501520070 1.109069400 0.054985240 H11 H 0.684730090 0.784454210 0.575192270 H12 H 0.728525330 0.969716470 0.743618810 H13 H 0.759094230 0.881217180 0.824723170 H14 H 0.549017080 1.253592080 0.228006490 H15 H 1.115745990 0.808686660 0.233961450 H16 H 0.881256010 0.788159290 0.137228950 H17 H 1.100473340 0.928518190 0.423236320 H18 H -0.076099900 0.795896820 -0.110032680 H19 H 0.140047350 0.780203820 -0.076696620 H20 H 0.061482040 0.917355220 0.123378700 N1 N 0.550211730 1.210315570 0.224552310 N2 N 0.735979260 0.881079280 0.752148730 N3 N 0.003939000 0.818343860 -0.052076690 N4 N 1.057719020 0.829646920 0.252075060 O1 O 0.745903600 0.783554520 0.766956180 O2 O 0.497636680 1.223469470 0.061981960 O3 O -0.151809250 0.858634780 -0.029309470 O4 O 1.256217840 0.873739850 0.377081580 #END data_SH1_00755 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2366 _cell_length_b 18.9744 _cell_length_c 15.8055 _cell_angle_alpha 90.0 _cell_angle_beta 99.4218 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229767340 0.990378590 0.304226480 C2 C 0.130120980 0.999337060 0.240335110 C3 C 0.081476770 1.065327470 0.255237580 C4 C -0.008739030 1.083901370 0.205228850 C5 C -0.054467970 1.037799830 0.138367810 C6 C -0.005948370 0.971298470 0.122989980 C7 C 0.089024690 0.954185190 0.177449430 C8 C 0.232823710 1.058295260 0.357199450 C9 C 0.144368290 1.101431820 0.326793690 C10 C 0.131861280 1.164615070 0.365194600 C11 C 0.206563680 1.187646020 0.435338280 C12 C 0.295786340 1.144509970 0.466289130 C13 C 0.305390930 1.078390470 0.423648410 C14 C 0.231834010 0.923268430 0.358566860 C15 C 0.318279070 0.879805940 0.347324020 C16 C 0.334651230 0.817228290 0.390100230 C17 C 0.265981470 0.795159520 0.445810760 C18 C 0.178817490 0.838630930 0.457446970 C19 C 0.164953840 0.904077340 0.410918310 C20 C 0.324282940 0.980609140 0.260781170 C21 C 0.374886800 0.914916300 0.287444010 C22 C 0.461201550 0.895717400 0.256231980 C23 C 0.500910010 0.940865640 0.197273280 C24 C 0.450390460 1.007063710 0.170149990 C25 C 0.359715030 1.024871550 0.204907760 C26 C 0.489477390 1.050398640 0.113012220 C27 C 0.579604860 1.033567310 0.077736080 C28 C 0.587969180 0.924058560 0.163651780 C29 C 0.112781700 0.816769440 0.511558310 C30 C 0.125325290 0.751820670 0.558385130 C31 C 0.278883700 0.732359970 0.490689670 C32 C -0.050887710 0.927030890 0.058072630 C33 C -0.145363060 0.943156950 0.003233360 C34 C -0.145682360 1.053933410 0.085841250 C35 C 0.367682390 1.167310690 0.534262620 C36 C 0.359433140 1.232936160 0.577497360 C37 C 0.197773680 1.251095430 0.476572450 H1 H -0.046815150 1.133169670 0.215110550 H2 H 0.126309260 0.904810690 0.166918020 H3 H 0.066107140 1.197995170 0.343572780 H4 H 0.371429610 1.045520470 0.445856930 H5 H 0.399004990 0.783619590 0.382759700 H6 H 0.100362420 0.937181130 0.418794410 H7 H 0.500638310 0.846655160 0.275248190 H8 H 0.321027120 1.074038670 0.185412660 H9 H 0.341686340 0.696741980 0.485867020 H10 H 0.047680740 0.848733080 0.520674760 H11 H 0.452462270 1.099780510 0.092410460 H12 H 0.630435060 0.875828090 0.180318030 H13 H 0.687417450 0.954791140 0.083970690 H14 H 0.223120750 0.666830240 0.575286060 H15 H 0.262161160 1.317995260 0.572229560 H16 H 0.133823900 1.286523530 0.457774660 H17 H 0.434365110 1.135607310 0.557795560 H18 H -0.253796460 1.021810440 -0.014736150 H19 H -0.187046770 1.102326590 0.092737300 H20 H -0.015407450 0.877416750 0.046087090 N1 N 0.213088580 0.712916100 0.542668550 N2 N 0.623609400 0.967524630 0.108283950 N3 N -0.186968740 1.009567860 0.023432860 N4 N 0.269223800 1.271445500 0.542395460 O1 O 0.620864100 1.067473450 0.027199650 O2 O 0.072315780 0.727261300 0.607587270 O3 O -0.191870470 0.908412430 -0.055682100 O4 O 0.417674230 1.258324490 0.637744620 #END data_SH1_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 36.8004 _cell_length_b 32.3652 _cell_length_c 14.3889 _cell_angle_alpha 90.0 _cell_angle_beta 149.7633 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354976470 0.869251290 0.610051450 C2 C 0.403703130 0.831429230 0.704095280 C3 C 0.475958480 0.844273040 0.839498900 C4 C 0.528303030 0.815349690 0.939829810 C5 C 0.511164100 0.772486600 0.910035220 C6 C 0.438559530 0.759328630 0.773996080 C7 C 0.385375540 0.791013170 0.671931020 C8 C 0.407121440 0.905060100 0.706206430 C9 C 0.478053040 0.889359670 0.840800720 C10 C 0.532985150 0.916143430 0.942743000 C11 C 0.519855840 0.959609970 0.915452270 C12 C 0.448603590 0.975637300 0.780233540 C13 C 0.392574240 0.946131540 0.676373040 C14 C 0.288786400 0.869319870 0.399814050 C15 C 0.223301740 0.871088400 0.309467340 C16 C 0.157744650 0.871440860 0.121217880 C17 C 0.154408420 0.870059500 0.014751430 C18 C 0.220091830 0.868279140 0.104730080 C19 C 0.287789750 0.867972250 0.303378050 C20 C 0.320296390 0.871185740 0.630105420 C21 C 0.242596180 0.872229400 0.450482490 C22 C 0.200876800 0.873990190 0.436463710 C23 C 0.234480830 0.874784000 0.599997780 C24 C 0.312652420 0.873742850 0.781253880 C25 C 0.354168040 0.871899680 0.788526530 C26 C 0.344650060 0.874519330 0.938760950 C27 C 0.304236430 0.876347710 0.934279720 C28 C 0.194906270 0.876550400 0.593940720 C29 C 0.216257230 0.866954060 0.000324250 C30 C 0.149398170 0.867230530 -0.197455460 C31 C 0.089553290 0.870350190 -0.176092660 C32 C 0.422531430 0.717737140 0.746209690 C33 C 0.474729960 0.685764590 0.846429630 C34 C 0.562004940 0.741903580 1.007617600 C35 C 0.436468220 1.017790300 0.754901210 C36 C 0.491541650 1.047622470 0.856938370 C37 C 0.573442500 0.988109890 1.014757510 H1 H 0.582984100 0.824191510 1.042350470 H2 H 0.330943180 0.781777750 0.569910070 H3 H 0.586746830 0.905139290 1.044706240 H4 H 0.339094400 0.957517010 0.574915490 H5 H 0.107769860 0.872755810 0.050020050 H6 H 0.337335240 0.866649010 0.372870150 H7 H 0.142410110 0.874802950 0.303198180 H8 H 0.412536310 0.871107340 0.922507770 H9 H 0.038024110 0.871638000 -0.254464940 H10 H 0.264820500 0.865627400 0.065929850 H11 H 0.402785810 0.873755460 1.074336650 H12 H 0.136449320 0.877421040 0.464935660 H13 H 0.198538890 0.878546480 0.744276670 H14 H 0.040276740 0.869249720 -0.412490450 H15 H 0.599134660 1.049481270 1.059565640 H16 H 0.628058720 0.978918070 1.118213130 H17 H 0.383637200 1.030040920 0.654619210 H18 H 0.581953200 0.679621460 1.048832900 H19 H 0.617373220 0.748901940 1.111542830 H20 H 0.368664860 0.707613760 0.645304330 N1 N 0.088019770 0.869028060 -0.272752000 N2 N 0.227948460 0.877256270 0.750008030 N3 N 0.544372480 0.701813880 0.976724370 N4 N 0.559566110 1.028827650 0.986229870 O1 O 0.326435200 0.877169830 1.063269040 O2 O 0.139466740 0.866160160 -0.303312010 O3 O 0.466849960 0.648341380 0.833761620 O4 O 0.487151840 1.085287350 0.846455840 #END data_SH1_00757 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 8.8553 _cell_length_b 24.9394 _cell_length_c 67.0862 _cell_angle_alpha 90.0 _cell_angle_beta 35.1346 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271640470 0.733575910 0.376990380 C2 C 0.229430140 0.743516840 0.403879090 C3 C 0.027777750 0.783435880 0.428640000 C4 C -0.041173990 0.798394860 0.454957550 C5 C 0.087009690 0.774390660 0.457811000 C6 C 0.290139460 0.734184600 0.432986260 C7 C 0.355548030 0.719819980 0.405744390 C8 C 0.072574400 0.772080140 0.389040950 C9 C -0.068282900 0.800923610 0.419555560 C10 C -0.255927230 0.837487750 0.434649130 C11 C -0.311691920 0.846961330 0.420109600 C12 C -0.170712830 0.818081410 0.389400810 C13 C 0.025106760 0.779993340 0.374483730 C14 C 0.554624330 0.743777050 0.339649660 C15 C 0.662968360 0.696036520 0.318947430 C16 C 0.914112570 0.696318430 0.284722400 C17 C 1.068225250 0.743959380 0.269606120 C18 C 0.960483350 0.792161460 0.290281930 C19 C 0.694945720 0.789779210 0.326212350 C20 C 0.229932930 0.674920620 0.375396310 C21 C 0.464152090 0.653872640 0.340836610 C22 C 0.469652260 0.602056580 0.333656800 C23 C 0.243112330 0.568959740 0.360453250 C24 C 0.006677420 0.589868600 0.395297420 C25 C 0.010933580 0.644715980 0.401519210 C26 C -0.211633950 0.557471990 0.421061190 C27 C -0.219560340 0.502802080 0.415363960 C28 C 0.237784800 0.516245280 0.354643920 C29 C 1.111405150 0.838089180 0.275386810 C30 C 1.375984150 0.841223890 0.239682440 C31 C 1.323387530 0.746507470 0.235109320 C32 C 0.413070680 0.711191580 0.435983420 C33 C 0.350647150 0.724973030 0.462911610 C34 C 0.025081450 0.788016460 0.483916740 C35 C -0.226256730 0.827555740 0.375529760 C36 C -0.420405860 0.865298400 0.390010030 C37 C -0.499524920 0.883496750 0.434313320 H1 H -0.192006580 0.828284400 0.473888360 H2 H 0.506558550 0.689903990 0.386995920 H3 H -0.364498090 0.859675540 0.457581160 H4 H 0.132227120 0.758083690 0.351575240 H5 H 1.000081720 0.660990160 0.268613380 H6 H 0.611319090 0.825340560 0.342032750 H7 H 0.643130300 0.585287490 0.307913330 H8 H -0.163635250 0.660996580 0.427347960 H9 H 1.419258330 0.712519750 0.217813810 H10 H 1.033082290 0.874181040 0.290545870 H11 H -0.388600440 0.572639780 0.447081960 H12 H 0.405058110 0.497394480 0.329490480 H13 H 0.019794490 0.447454780 0.375854400 H14 H 1.650583400 0.793370510 0.196282560 H15 H -0.685827720 0.918439720 0.430664310 H16 H -0.613814170 0.906768830 0.457172570 H17 H -0.122465240 0.806276590 0.352679750 H18 H 0.102264440 0.775009980 0.505179410 H19 H -0.123705340 0.817567080 0.503514150 H20 H 0.564500390 0.681228480 0.417645160 N1 N 1.463835120 0.791865090 0.221572960 N2 N 0.021949330 0.486026080 0.380340390 N3 N 0.148878350 0.764787520 0.485973030 N4 N -0.547940400 0.891597430 0.420092600 O1 O -0.399775480 0.470633860 0.435959960 O2 O 1.526861080 0.879281560 0.223822990 O3 O 0.445338280 0.707470660 0.468106000 O4 O -0.485720240 0.876914470 0.380077700 #END data_SH1_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 19.6881 _cell_length_b 21.5719 _cell_length_c 26.112 _cell_angle_alpha 90.0 _cell_angle_beta 48.5293 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250495540 0.388951480 0.191526040 C2 C 0.254456400 0.408420310 0.133101870 C3 C 0.316796680 0.369228600 0.074172940 C4 C 0.330648300 0.378585840 0.016113600 C5 C 0.283257930 0.427203160 0.014080050 C6 C 0.220406430 0.466831840 0.073194050 C7 C 0.208206290 0.455052830 0.133111910 C8 C 0.317228730 0.334462960 0.159665260 C9 C 0.355229800 0.323939420 0.090439940 C10 C 0.416564490 0.277338220 0.052481090 C11 C 0.442752360 0.239234120 0.081600710 C12 C 0.404789950 0.249552840 0.151241460 C13 C 0.340447490 0.299247810 0.189075210 C14 C 0.275465860 0.441393710 0.216122650 C15 C 0.201882950 0.452727510 0.288159260 C16 C 0.209921700 0.497787060 0.320618840 C17 C 0.291272410 0.533471960 0.282987950 C18 C 0.365617370 0.522322260 0.210473520 C19 C 0.353761390 0.474330500 0.178675680 C20 C 0.154813670 0.371534530 0.257213790 C21 C 0.128001960 0.409951880 0.313320380 C22 C 0.044752890 0.402161230 0.376869480 C23 C -0.015369130 0.355952850 0.387414690 C24 C 0.011152000 0.317114130 0.331188470 C25 C 0.099577420 0.327162680 0.265244600 C26 C -0.047595830 0.272502860 0.341953310 C27 C -0.135847410 0.261828940 0.407198820 C28 C -0.100394150 0.346075630 0.450628950 C29 C 0.444114560 0.557143110 0.174506470 C30 C 0.457151920 0.605092940 0.205262770 C31 C 0.303083300 0.579629310 0.313234350 C32 C 0.174863100 0.513789410 0.070682210 C33 C 0.186124830 0.526216000 0.011520710 C34 C 0.294682100 0.438754990 -0.043317600 C35 C 0.430607660 0.212378350 0.178954720 C36 C 0.494534360 0.162712700 0.142098980 C37 C 0.504528660 0.191432250 0.045524830 H1 H 0.377107480 0.349793890 -0.028835730 H2 H 0.161596330 0.484139590 0.177685550 H3 H 0.446099110 0.268476880 0.000373500 H4 H 0.311429860 0.307630200 0.241084900 H5 H 0.155644290 0.507214010 0.374680750 H6 H 0.408483650 0.465365430 0.124632970 H7 H 0.022995400 0.430415950 0.419855860 H8 H 0.120517120 0.298626020 0.222714060 H9 H 0.251264140 0.591055300 0.366968290 H10 H 0.499853030 0.549213820 0.120520710 H11 H -0.028521630 0.243351860 0.300452760 H12 H -0.125691250 0.372868130 0.495325250 H13 H -0.217723810 0.295365770 0.505552840 H14 H 0.388410550 0.646200170 0.299158330 H15 H 0.573228990 0.121406970 0.047404520 H16 H 0.536170450 0.180471670 -0.006616840 H17 H 0.402760900 0.219667200 0.230738160 H18 H 0.257997010 0.492946310 -0.086061220 H19 H 0.340122910 0.411530760 -0.089616990 H20 H 0.127933880 0.543546270 0.114395960 N1 N 0.380346030 0.612477170 0.276589240 N2 N -0.155562080 0.302277270 0.459076330 N3 N 0.249214550 0.484816730 -0.043800850 N4 N 0.527921060 0.156313330 0.074205950 O1 O -0.193077450 0.224085280 0.422660690 O2 O 0.522974980 0.638580510 0.178820380 O3 O 0.149832060 0.566065330 0.003460440 O4 O 0.522238450 0.127131330 0.161133880 #END data_SH1_00759 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.3926 _cell_length_b 64.618 _cell_length_c 12.5244 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355474720 0.563800610 0.323880080 C2 C 0.339405210 0.549064180 0.230830400 C3 C 0.344735660 0.527809660 0.265783580 C4 C 0.332430980 0.512080160 0.195194520 C5 C 0.314335460 0.516775480 0.087005150 C6 C 0.308869620 0.538130750 0.051251520 C7 C 0.322336150 0.554132990 0.128738710 C8 C 0.370550850 0.548691740 0.415689050 C9 C 0.363802370 0.527581550 0.378980250 C10 C 0.375053100 0.511570510 0.448252930 C11 C 0.393456040 0.515830050 0.556809890 C12 C 0.400343980 0.537037830 0.594326490 C13 C 0.387951160 0.553349120 0.518180770 C14 C 0.418905360 0.578590530 0.301614650 C15 C 0.395197410 0.599824450 0.311308850 C16 C 0.443338180 0.615593860 0.294632220 C17 C 0.516991560 0.610959870 0.267662970 C18 C 0.541244520 0.589625500 0.257773300 C19 C 0.488405890 0.573579610 0.276129720 C20 C 0.293024270 0.578856170 0.347363440 C21 C 0.318115360 0.599987170 0.339318590 C22 C 0.271015150 0.615958180 0.357246240 C23 C 0.197072870 0.611636690 0.383884070 C24 C 0.171430570 0.590408000 0.392126740 C25 C 0.223210350 0.574140350 0.372500150 C26 C 0.099705130 0.586393490 0.417960680 C27 C 0.047388930 0.602375090 0.437758260 C28 C 0.147069370 0.627192830 0.402820880 C29 C 0.612698940 0.585307360 0.231626590 C30 C 0.666052370 0.601064980 0.213059000 C31 C 0.568008310 0.626301840 0.249943590 C32 C 0.291318070 0.542508070 -0.053707980 C33 C 0.277734830 0.526794460 -0.131956100 C34 C 0.301340070 0.501475540 0.012192450 C35 C 0.418183760 0.540992520 0.699627440 C36 C 0.430718110 0.524966570 0.776555360 C37 C 0.405435260 0.500231690 0.630337200 H1 H 0.336094260 0.495987590 0.219443010 H2 H 0.318500150 0.570149040 0.103513910 H3 H 0.370315720 0.495578200 0.422677860 H4 H 0.392851640 0.569261230 0.544722510 H5 H 0.426897760 0.631672330 0.301418300 H6 H 0.505507720 0.557577810 0.269097410 H7 H 0.288503090 0.631964820 0.351703710 H8 H 0.205063050 0.558213480 0.378300590 H9 H 0.554703070 0.642602130 0.255612630 H10 H 0.631308040 0.569482100 0.224073910 H11 H 0.080064060 0.570649420 0.424298110 H12 H 0.161438400 0.643434590 0.398413870 H13 H 0.041581490 0.634169320 0.441450760 H14 H 0.673938230 0.632830150 0.211836880 H15 H 0.431360400 0.493166760 0.785280680 H16 H 0.401471780 0.484001770 0.609338580 H17 H 0.423446530 0.556720500 0.728365130 H18 H 0.274990720 0.495034740 -0.143319930 H19 H 0.304221610 0.485163850 0.031842220 H20 H 0.287107700 0.558348950 -0.081139800 N1 N 0.636935600 0.621494070 0.224686470 N2 N 0.077839040 0.622677960 0.427721510 N3 N 0.284422680 0.506340530 -0.089058780 N4 N 0.422669510 0.504688830 0.731971780 O1 O -0.016862210 0.600696310 0.460993170 O2 O 0.730179910 0.599114250 0.189665070 O3 O 0.261928350 0.528799030 -0.226148020 O4 O 0.446655450 0.526591450 0.870886530 #END data_SH1_00760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 24.8712 _cell_length_b 40.0179 _cell_length_c 8.8555 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422437840 0.429129480 0.723982410 C2 C 0.382402950 0.418417540 0.846496350 C3 C 0.353392220 0.388947510 0.799105790 C4 C 0.315536900 0.375133800 0.891806790 C5 C 0.304875110 0.389973990 1.035352980 C6 C 0.333916930 0.419635600 1.083813170 C7 C 0.373395830 0.433216740 0.981997950 C8 C 0.413188130 0.402631150 0.601583760 C9 C 0.372245430 0.379279610 0.649142100 C10 C 0.357686170 0.353520330 0.556556950 C11 C 0.383130140 0.349847560 0.412969270 C12 C 0.424370180 0.373254350 0.364344800 C13 C 0.438252080 0.399960560 0.466039630 C14 C 0.413412960 0.464952890 0.667897330 C15 C 0.461436540 0.484691110 0.689620340 C16 C 0.462166690 0.517506310 0.647196120 C17 C 0.415303510 0.532107980 0.581449280 C18 C 0.366824610 0.512394990 0.559229570 C19 C 0.368126410 0.477941660 0.605843350 C20 C 0.480747850 0.430516260 0.779994550 C21 C 0.502667500 0.463604740 0.758266510 C22 C 0.554341700 0.470367240 0.800664510 C23 C 0.586422290 0.444597280 0.866388830 C24 C 0.564633200 0.411235320 0.888602090 C25 C 0.509981430 0.405396010 0.842010560 C26 C 0.596044500 0.386459340 0.952376890 C27 C 0.650501800 0.391797530 0.999448160 C28 C 0.638941140 0.450047360 0.911387250 C29 C 0.321658730 0.526779420 0.495441540 C30 C 0.319600110 0.561019220 0.448371520 C31 C 0.413798120 0.565185400 0.536425350 C32 C 0.323277280 0.433812360 1.223053950 C33 C 0.284141970 0.420656050 1.325886890 C34 C 0.267004350 0.377049660 1.133658570 C35 C 0.448762730 0.369468810 0.225063210 C36 C 0.435481880 0.343055020 0.122343900 C37 C 0.369971830 0.324251760 0.314768140 H1 H 0.293195100 0.353004820 0.858859980 H2 H 0.395448720 0.455329560 1.016242170 H3 H 0.327049610 0.335644530 0.589627630 H4 H 0.468919950 0.417656520 0.431681290 H5 H 0.497726040 0.532870300 0.662305020 H6 H 0.332341130 0.462856470 0.590158600 H7 H 0.571752570 0.495012290 0.785558030 H8 H 0.493057510 0.380665850 0.857690650 H9 H 0.448064190 0.581688530 0.548737070 H10 H 0.285371470 0.512326810 0.478399530 H11 H 0.580215650 0.361544740 0.969409000 H12 H 0.658399240 0.474123280 0.899075370 H13 H 0.706622800 0.429556570 1.005575750 H14 H 0.368411330 0.602516520 0.442236680 H15 H 0.384672980 0.302576980 0.109146920 H16 H 0.339717940 0.305701650 0.341752500 H17 H 0.479502100 0.386751870 0.187790150 H18 H 0.229987680 0.381892670 1.339307460 H19 H 0.243521580 0.355027620 1.106793970 H20 H 0.344666340 0.455889610 1.260210130 N1 N 0.369157380 0.578266220 0.474877520 N2 N 0.668191460 0.425341230 0.972927340 N3 N 0.257798040 0.391527940 1.268016460 N4 N 0.394568150 0.321398070 0.180370360 O1 O 0.681837580 0.371977500 1.056637480 O2 O 0.282270030 0.576314410 0.391208820 O3 O 0.271432960 0.430972260 1.450751140 O4 O 0.454177020 0.337267630 -0.002534480 #END data_SH1_00761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.1702 _cell_length_b 22.5962 _cell_length_c 25.3942 _cell_angle_alpha 90.0 _cell_angle_beta 159.7051 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064261890 0.663525380 0.149577880 C2 C 0.072332380 0.730975440 0.156464280 C3 C 0.095846750 0.757020220 0.241687120 C4 C 0.106470740 0.816915490 0.261816280 C5 C 0.094207380 0.853471470 0.198252030 C6 C 0.070540830 0.827570750 0.112347580 C7 C 0.060140420 0.764247970 0.094406970 C8 C 0.085675090 0.653839100 0.239959680 C9 C 0.104023290 0.709786910 0.292822880 C10 C 0.124753000 0.711322040 0.376136840 C11 C 0.128157240 0.657435660 0.410498590 C12 C 0.109768080 0.600960410 0.357673840 C13 C 0.088248260 0.601743260 0.270303750 C14 C -0.033839650 0.639370130 -0.012954040 C15 C -0.022446690 0.596565490 -0.037851920 C16 C -0.101195990 0.569435380 -0.175757800 C17 C -0.194512390 0.583623360 -0.294691340 C18 C -0.206531310 0.626658070 -0.270456490 C19 C -0.121292810 0.653995720 -0.123141710 C20 C 0.132889520 0.629926890 0.214845620 C21 C 0.079647100 0.590784580 0.101635910 C22 C 0.127041140 0.556512240 0.136073690 C23 C 0.229204570 0.559639660 0.284208430 C24 C 0.283271140 0.598931030 0.398733830 C25 C 0.229954380 0.634103110 0.356757070 C26 C 0.382200100 0.601626910 0.541849410 C27 C 0.436496010 0.566974590 0.585709450 C28 C 0.280834860 0.525974870 0.325230180 C29 C -0.297227080 0.640075320 -0.386401430 C30 C -0.382878800 0.613336340 -0.533735360 C31 C -0.276666320 0.557515310 -0.436436140 C32 C 0.058809450 0.863375850 0.051250720 C33 C 0.068865650 0.926465220 0.067900510 C34 C 0.104097270 0.914320830 0.215078130 C35 C 0.113253680 0.549030420 0.391595540 C36 C 0.134542980 0.547370720 0.478375090 C37 C 0.148775920 0.656387430 0.494352600 H1 H 0.124117760 0.837568050 0.325354050 H2 H 0.042508240 0.744153800 0.030695050 H3 H 0.138811600 0.752765290 0.417180830 H4 H 0.074334140 0.560046550 0.229949250 H5 H -0.094575480 0.537132800 -0.197359710 H6 H -0.128865810 0.686200730 -0.102993600 H7 H 0.088724390 0.526754530 0.053075740 H8 H 0.269074390 0.663653740 0.440707500 H9 H -0.274411140 0.525001110 -0.464435130 H10 H -0.306961120 0.672037900 -0.369543150 H11 H 0.423124790 0.630723710 0.627917460 H12 H 0.246430570 0.495544510 0.247138110 H13 H 0.414160090 0.505002320 0.494472910 H14 H -0.423334150 0.552366350 -0.649707500 H15 H 0.166653510 0.604685430 0.586473270 H16 H 0.163380300 0.696358420 0.538198430 H17 H 0.099679770 0.506762310 0.352826580 H18 H 0.099528650 0.992163440 0.166928910 H19 H 0.121639810 0.937330420 0.277288830 H20 H 0.041193240 0.844546900 -0.012872780 N1 N -0.363548390 0.571703040 -0.546226280 N2 N 0.376926320 0.529817310 0.465414220 N3 N 0.092147420 0.947629170 0.154038980 N4 N 0.151507390 0.605037910 0.524997010 O1 O 0.523303650 0.565678040 0.707771420 O2 O -0.466099730 0.621661140 -0.643969850 O3 O 0.060249850 0.962287010 0.019384260 O4 O 0.139557790 0.504528350 0.515038870 #END data_SH1_00762 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.6831 _cell_length_b 8.5789 _cell_length_c 39.6017 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.481939360 0.018688990 0.371375590 C2 C 0.536631630 0.145973380 0.370572080 C3 C 0.592521250 0.098741770 0.349247250 C4 C 0.646995810 0.195392780 0.344966320 C5 C 0.648310460 0.342895270 0.361658420 C6 C 0.592241050 0.391221150 0.383159030 C7 C 0.536047920 0.285162350 0.386835300 C8 C 0.512567450 -0.106257530 0.348234650 C9 C 0.577784090 -0.055702980 0.335567480 C10 C 0.614048130 -0.149874630 0.314383690 C11 C 0.587138000 -0.298085810 0.304879700 C12 C 0.521533380 -0.349745720 0.317529620 C13 C 0.485349890 -0.246213580 0.339777750 C14 C 0.466533560 -0.040925220 0.407074850 C15 C 0.395418470 -0.019839760 0.414876180 C16 C 0.370674130 -0.065274330 0.445562770 C17 C 0.415426900 -0.133524750 0.469785010 C18 C 0.487061730 -0.155120830 0.462109340 C19 C 0.510596980 -0.105294860 0.429427710 C20 C 0.412024140 0.076009020 0.359620670 C21 C 0.362040790 0.051768450 0.385818840 C22 C 0.296054880 0.094816000 0.380603890 C23 C 0.276898890 0.163709090 0.349192660 C24 C 0.326926990 0.188463220 0.322708160 C25 C 0.395759750 0.141062770 0.329457780 C26 C 0.307838470 0.255299270 0.292381310 C27 C 0.239600180 0.303221370 0.285204150 C28 C 0.210869880 0.209500170 0.342554810 C29 C 0.529966910 -0.221350970 0.485747230 C30 C 0.507481360 -0.271631660 0.518397640 C31 C 0.393133630 -0.181639500 0.501218700 C32 C 0.594026870 0.534312650 0.399211910 C33 C 0.649501360 0.641398200 0.395860580 C34 C 0.702137060 0.445286940 0.358230870 C35 C 0.495933300 -0.493498920 0.308165680 C36 C 0.531197160 -0.598107520 0.286055330 C37 C 0.621646480 -0.398072580 0.283522050 H1 H 0.689613360 0.162654330 0.329084940 H2 H 0.493779180 0.319242900 0.402769360 H3 H 0.663149670 -0.114622830 0.304520660 H4 H 0.436346580 -0.282785720 0.349461510 H5 H 0.317471630 -0.050706320 0.452043200 H6 H 0.563863540 -0.120469520 0.423260010 H7 H 0.257544450 0.077864860 0.399873980 H8 H 0.433756760 0.158606680 0.309998590 H9 H 0.340630440 -0.170006180 0.509059660 H10 H 0.583366370 -0.237954510 0.480286590 H11 H 0.344675560 0.274239950 0.272503540 H12 H 0.170354320 0.195447080 0.360831390 H13 H 0.145801220 0.307249970 0.308133860 H14 H 0.419600240 -0.280393600 0.546478590 H15 H 0.620741870 -0.609335940 0.259347440 H16 H 0.670807040 -0.369072090 0.272924480 H17 H 0.447155830 -0.533059480 0.317438080 H18 H 0.741661700 0.657582730 0.371579320 H19 H 0.746004550 0.418829420 0.342720490 H20 H 0.552558650 0.571405490 0.415268360 N1 N 0.436366920 -0.245496010 0.523513450 N2 N 0.194284180 0.274041870 0.312777590 N3 N 0.702026120 0.583312870 0.374234210 N4 N 0.595110950 -0.536832810 0.275000520 O1 O 0.216994150 0.363012920 0.259553400 O2 O 0.540463890 -0.331125910 0.541137000 O3 O 0.656590670 0.769858450 0.408712190 O4 O 0.513738050 -0.726852320 0.276120760 #END data_SH1_00763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 24.1265 _cell_length_b 14.1555 _cell_length_c 19.1151 _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 0.154758140 0.510062540 0.104303240 C2 C 0.200419250 0.534031080 0.157230070 C3 C 0.254387530 0.516396410 0.127184220 C4 C 0.301106030 0.533105880 0.165609640 C5 C 0.296244530 0.567989900 0.235431710 C6 C 0.242065190 0.585908130 0.266018840 C7 C 0.194138230 0.567167770 0.223357890 C8 C 0.188415270 0.476858750 0.040833320 C9 C 0.247037370 0.481393890 0.055909070 C10 C 0.284673630 0.454859160 0.006269280 C11 C 0.265736090 0.422734490 -0.060385360 C12 C 0.206798090 0.417980510 -0.075932020 C13 C 0.168847400 0.446722410 -0.021855050 C14 C 0.113723720 0.435643520 0.131098380 C15 C 0.057965810 0.472863490 0.130273410 C16 C 0.014750340 0.417981210 0.152177530 C17 C 0.025035930 0.323904350 0.175800570 C18 C 0.081045240 0.285964290 0.176772770 C19 C 0.125125070 0.346647080 0.153172620 C20 C 0.116475960 0.593736010 0.088064600 C21 C 0.059651240 0.569670280 0.103924760 C22 C 0.018516980 0.634401030 0.093275800 C23 C 0.032028900 0.725691140 0.066463710 C24 C 0.089128120 0.750414170 0.050379500 C25 C 0.130920850 0.679704130 0.062519110 C26 C 0.101764490 0.839031010 0.024441480 C27 C 0.060747000 0.910314660 0.012025840 C28 C -0.007921950 0.793922370 0.054693430 C29 C 0.090551690 0.194757740 0.199746160 C30 C 0.047224130 0.133328350 0.223429740 C31 C -0.017124490 0.265259860 0.198527600 C32 C 0.237820540 0.619682550 0.333689880 C33 C 0.285034570 0.638745680 0.376939300 C34 C 0.342119050 0.586128650 0.276677360 C35 C 0.188898990 0.386770710 -0.140655330 C36 C 0.226037100 0.357876500 -0.195115740 C37 C 0.301977700 0.395018930 -0.112544190 H1 H 0.342123080 0.520436780 0.144254430 H2 H 0.153393230 0.580121460 0.245297400 H3 H 0.328926650 0.457607260 0.016284910 H4 H 0.124739210 0.443647170 -0.032508770 H5 H -0.027511120 0.444267910 0.152074080 H6 H 0.167165250 0.319558080 0.153535380 H7 H -0.024485770 0.618077250 0.104769790 H8 H 0.173728920 0.696882220 0.050817390 H9 H -0.060062040 0.287688440 0.199567480 H10 H 0.132080390 0.165837280 0.200674110 H11 H 0.144128930 0.858149650 0.012300550 H12 H -0.051463020 0.781596790 0.065205940 H13 H -0.023554510 0.928781750 0.020985360 H14 H -0.037380170 0.134592490 0.237030300 H15 H 0.309843140 0.344926050 -0.212667090 H16 H 0.346539430 0.396266610 -0.105495850 H17 H 0.145125460 0.382962230 -0.152760260 H18 H 0.370146250 0.632010370 0.372036800 H19 H 0.384041080 0.574809430 0.258131000 H20 H 0.197695580 0.633258110 0.356951130 N1 N -0.006247680 0.177053510 0.220469310 N2 N 0.005975210 0.879231770 0.029439100 N3 N 0.336319290 0.618920470 0.342200940 N4 N 0.283002510 0.365103620 -0.174771240 O1 O 0.066973190 0.990371320 -0.010547420 O2 O 0.050644550 0.052152920 0.244725800 O3 O 0.286332490 0.668441690 0.436937720 O4 O 0.215093680 0.329291670 -0.253823420 #END data_SH1_00764 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.6001 _cell_length_b 13.9475 _cell_length_c 19.9105 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749799660 0.746765590 0.227554050 C2 C 0.828702230 0.760642710 0.177638350 C3 C 0.905318020 0.700352540 0.195689010 C4 C 0.983223910 0.701529850 0.157707320 C5 C 0.988389410 0.762554200 0.100249480 C6 C 0.911548780 0.823429060 0.081773180 C7 C 0.831041900 0.819531570 0.123428470 C8 C 0.789542900 0.672120550 0.276031290 C9 C 0.881337460 0.646142680 0.255935600 C10 C 0.929611640 0.580338700 0.292390570 C11 C 0.888852100 0.537557460 0.350284540 C12 C 0.796493150 0.563353080 0.370813300 C13 C 0.748542050 0.633043660 0.330713370 C14 C 0.720582650 0.839924640 0.262421580 C15 C 0.624714480 0.858741540 0.250169230 C16 C 0.584409020 0.938559860 0.276759740 C17 C 0.637501570 1.003024410 0.316612400 C18 C 0.734024490 0.984547400 0.329160830 C19 C 0.773229350 0.899477510 0.300007120 C20 C 0.660371770 0.714378210 0.194106290 C21 C 0.587845870 0.781867000 0.208335340 C22 C 0.501985230 0.766704260 0.183235120 C23 C 0.484485800 0.683987880 0.142974180 C24 C 0.557141780 0.615749650 0.128444170 C25 C 0.646380360 0.634994830 0.156082470 C26 C 0.539463060 0.535877490 0.089389500 C27 C 0.451116470 0.515527340 0.061447890 C28 C 0.398923270 0.665100590 0.116275950 C29 C 0.784821350 1.047438070 0.367832290 C30 C 0.747011350 1.132451490 0.397253130 C31 C 0.600246390 1.084851950 0.344761430 C32 C 0.917268550 0.882272560 0.026031890 C33 C 0.996799400 0.887127740 -0.016018180 C34 C 1.065523660 0.766627360 0.060037530 C35 C 0.757656080 0.521485860 0.426961690 C36 C 0.804304320 0.452012300 0.467486950 C37 C 0.934554390 0.470582600 0.389015440 H1 H 1.041719920 0.656934550 0.170195210 H2 H 0.773061720 0.864428250 0.110414600 H3 H 0.998660180 0.559596990 0.278355030 H4 H 0.679599920 0.653163410 0.345262970 H5 H 0.512528660 0.954325150 0.268300290 H6 H 0.845117280 0.884534340 0.308823690 H7 H 0.446333750 0.816306050 0.193189270 H8 H 0.701399720 0.584883850 0.145778690 H9 H 0.528951080 1.104195460 0.338014510 H10 H 0.856708010 1.034347300 0.377479640 H11 H 0.593055340 0.484645900 0.078274010 H12 H 0.340870770 0.712055680 0.124540130 H13 H 0.321531750 0.573461900 0.059202460 H14 H 0.623959520 1.204005060 0.402464720 H15 H 0.928514000 0.382501010 0.471307760 H16 H 1.003542590 0.447186770 0.377415970 H17 H 0.688960490 0.540182250 0.442673360 H18 H 1.125265570 0.827234310 -0.022891230 H19 H 1.125899340 0.723763940 0.070071100 H20 H 0.860469050 0.927858570 0.011840170 N1 N 0.651810480 1.144232310 0.382045530 N2 N 0.384413930 0.586725280 0.078560460 N3 N 1.068492650 0.824710210 0.006280390 N4 N 0.894530200 0.431488150 0.443224720 O1 O 0.427630490 0.447824440 0.026516670 O2 O 0.784927250 1.192767090 0.432004100 O3 O 1.009560330 0.935975950 -0.066094670 O4 O 0.777122080 0.410568840 0.517740520 #END data_SH1_00765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3169 _cell_length_b 15.9443 _cell_length_c 25.5099 _cell_angle_alpha 90.0 _cell_angle_beta 130.502 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458053760 0.973936750 0.675708610 C2 C 0.405893680 1.052682820 0.630391080 C3 C 0.349331110 1.109884040 0.648970480 C4 C 0.296817940 1.184358030 0.614853590 C5 C 0.298205090 1.205195970 0.560888590 C6 C 0.354970560 1.147937050 0.541907540 C7 C 0.409032270 1.070285510 0.579435070 C8 C 0.425232680 0.992281030 0.722143320 C9 C 0.361180780 1.072900750 0.705156440 C10 C 0.323313660 1.101680220 0.740462140 C11 C 0.347408470 1.051706400 0.794085120 C12 C 0.411825800 0.970500840 0.811466850 C13 C 0.449775280 0.943034230 0.772729470 C14 C 0.395595280 0.892554650 0.634220240 C15 C 0.496597500 0.836398400 0.649267960 C16 C 0.462377890 0.759934350 0.617695920 C17 C 0.326573170 0.735982440 0.569896740 C18 C 0.224376820 0.792173760 0.554500740 C19 C 0.265594430 0.872018670 0.589125070 C20 C 0.605505620 0.958241330 0.716072590 C21 C 0.625132690 0.876621770 0.699387110 C22 C 0.749728670 0.849855970 0.729738980 C23 C 0.860034650 0.902926110 0.777892640 C24 C 0.841040850 0.985152500 0.794939690 C25 C 0.707815480 1.010400300 0.761559320 C26 C 0.948549360 1.036060910 0.841638430 C27 C 1.081832470 1.012024190 0.875367260 C28 C 0.988241320 0.879042830 0.810125610 C29 C 0.093144680 0.768360840 0.508130310 C30 C 0.050231830 0.689178480 0.473170820 C31 C 0.286343870 0.659375240 0.536475610 C32 C 0.355797820 1.168723840 0.489560180 C33 C 0.302466620 1.245691640 0.451636560 C34 C 0.246431960 1.279680110 0.524646560 C35 C 0.434704470 0.922603530 0.863494650 C36 C 0.397649110 0.948883790 0.902602630 C37 C 0.311183150 1.077730740 0.831477830 H1 H 0.253746540 1.228405090 0.627820810 H2 H 0.451787830 1.026815430 0.565990560 H3 H 0.275039120 1.162011150 0.728702820 H4 H 0.497925010 0.882639520 0.784972100 H5 H 0.536344480 0.716614680 0.628104300 H6 H 0.190747870 0.914742900 0.578279640 H7 H 0.767118750 0.788832280 0.718087050 H8 H 0.691757560 1.071511240 0.773646780 H9 H 0.355749270 0.613678150 0.544847550 H10 H 0.016312900 0.809713000 0.496312100 H11 H 0.935498100 1.097373640 0.854685510 H12 H 1.011491870 0.818909570 0.800492260 H13 H 1.183724100 0.912251770 0.878571060 H14 H 0.129311810 0.582246960 0.467506100 H15 H 0.308200130 1.048979310 0.908775380 H16 H 0.262724560 1.137300730 0.821999310 H17 H 0.482577580 0.862075260 0.876838970 H18 H 0.210917500 1.352353500 0.447839100 H19 H 0.202231640 1.325970190 0.535344930 H20 H 0.397808570 1.126555350 0.475029720 N1 N 0.157888310 0.638483010 0.491754920 N2 N 1.090152090 0.930251150 0.855209800 N3 N 0.249060370 1.297653520 0.474112630 N4 N 0.335086820 1.029428280 0.881657490 O1 O 1.183699770 1.051426090 0.917163760 O2 O -0.061968870 0.661587430 0.431506760 O3 O 0.297747960 1.270580330 0.404773310 O4 O 0.412682540 0.912184670 0.949318930 #END data_SH1_00766 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5187 _cell_length_b 21.0898 _cell_length_c 24.9569 _cell_angle_alpha 90.0 _cell_angle_beta 116.0153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480684310 0.806455190 0.064184860 C2 C 0.450036320 0.745889560 0.084007350 C3 C 0.361690170 0.754834910 0.081444840 C4 C 0.321481950 0.706546770 0.097315990 C5 C 0.367221240 0.647382290 0.116393620 C6 C 0.456150510 0.638031690 0.119083000 C7 C 0.495571930 0.690383680 0.101886360 C8 C 0.400410060 0.850935560 0.050032860 C9 C 0.331299620 0.819156550 0.060637380 C10 C 0.253541900 0.850340760 0.050797600 C11 C 0.241089520 0.914333610 0.030026440 C12 C 0.310353270 0.946623130 0.019255890 C13 C 0.391027180 0.911684860 0.030312390 C14 C 0.569824820 0.832934730 0.111613340 C15 C 0.635507370 0.837167720 0.088109990 C16 C 0.719976160 0.859658390 0.123128360 C17 C 0.742809600 0.878892640 0.182906820 C18 C 0.677048800 0.874770730 0.206864550 C19 C 0.589011070 0.850745760 0.168160110 C20 C 0.502468600 0.796043550 0.011083610 C21 C 0.594264010 0.814575800 0.026552790 C22 C 0.627776750 0.809150690 -0.014486530 C23 C 0.571649920 0.785114190 -0.072569440 C24 C 0.479193040 0.766369460 -0.088458280 C25 C 0.447117950 0.773022630 -0.043624840 C26 C 0.425410050 0.743140240 -0.144833780 C27 C 0.456138780 0.736173700 -0.190030850 C28 C 0.602059880 0.778604010 -0.115829170 C29 C 0.699854410 0.893528510 0.264817520 C30 C 0.787108320 0.917548110 0.303997880 C31 C 0.827250490 0.902015480 0.220305710 C32 C 0.499864930 0.580545850 0.137629320 C33 C 0.461719570 0.527911240 0.154916190 C34 C 0.329720440 0.596915650 0.132971020 C35 C 0.297611560 1.008602280 -0.000864470 C36 C 0.217798050 1.044133920 -0.012115510 C37 C 0.163760100 0.948152850 0.019328310 H1 H 0.255170450 0.712058580 0.095784470 H2 H 0.561850400 0.684273720 0.103607390 H3 H 0.200602700 0.827537320 0.058418700 H4 H 0.443416190 0.934998360 0.022529460 H5 H 0.770533730 0.863305650 0.106539370 H6 H 0.539099540 0.847328720 0.185263410 H7 H 0.696487110 0.822741950 -0.003980560 H8 H 0.378339970 0.759286510 -0.054678580 H9 H 0.880327150 0.906707390 0.206167990 H10 H 0.651408130 0.890656990 0.283080280 H11 H 0.356502330 0.729053790 -0.157114720 H12 H 0.669950020 0.791397140 -0.107860390 H13 H 0.570618070 0.751229010 -0.201514360 H14 H 0.908893420 0.936646670 0.303431390 H15 H 0.096993150 1.032718610 -0.007918820 H16 H 0.108744740 0.927836480 0.026156070 H17 H 0.348739910 1.033069630 -0.009020250 H18 H 0.346305540 0.505079260 0.162803890 H19 H 0.263791780 0.599696120 0.132325670 H20 H 0.566067330 0.573090240 0.139790220 N1 N 0.846874050 0.919769610 0.276348340 N2 N 0.547780800 0.755844040 -0.170104870 N3 N 0.374283490 0.541790460 0.150743010 N4 N 0.153847560 1.008303300 -0.000209060 O1 O 0.415055070 0.716374920 -0.240943920 O2 O 0.814704160 0.935385460 0.355601060 O3 O 0.493776930 0.475329170 0.171907210 O4 O 0.199237810 1.098671150 -0.029785710 #END data_SH1_00767 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.7243 _cell_length_b 8.8734 _cell_length_c 27.1029 _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 0.422165800 0.266842930 0.085601840 C2 C 0.410910120 0.388671600 0.123929870 C3 C 0.374119650 0.338164290 0.156304320 C4 C 0.358611390 0.429781820 0.193321990 C5 C 0.378941430 0.575302370 0.199768700 C6 C 0.415984880 0.626896940 0.167328170 C7 C 0.431076080 0.526100050 0.128903860 C8 C 0.387874880 0.141389620 0.099546840 C9 C 0.360016470 0.186741530 0.141375980 C10 C 0.327084560 0.091265650 0.159949420 C11 C 0.320416330 -0.053157720 0.137814560 C12 C 0.348325650 -0.099572390 0.095705300 C13 C 0.382548670 0.005150880 0.077534560 C14 C 0.416696080 0.321313420 0.032211610 C15 C 0.459981020 0.303548420 0.005687180 C16 C 0.462833550 0.345345090 -0.042725740 C17 C 0.422876300 0.406476670 -0.066845670 C18 C 0.379193410 0.424677190 -0.040385270 C19 C 0.378008410 0.378941310 0.010560290 C20 C 0.473189470 0.216024480 0.086726150 C21 C 0.494574460 0.239081450 0.039068780 C22 C 0.540170970 0.201229700 0.031900730 C23 C 0.566455310 0.138956610 0.071699310 C24 C 0.545165270 0.115425430 0.119766940 C25 C 0.497026010 0.157140530 0.125405510 C26 C 0.570935640 0.055056550 0.158065000 C27 C 0.618873470 0.012877790 0.153158060 C28 C 0.612707090 0.098669670 0.066521180 C29 C 0.340702250 0.483989360 -0.064093850 C30 C 0.341214070 0.530141030 -0.114763030 C31 C 0.423787730 0.450604470 -0.115773640 C32 C 0.435431800 0.768044440 0.173889060 C33 C 0.420873180 0.869911370 0.211910720 C34 C 0.364599600 0.672647580 0.236603870 C35 C 0.341589290 -0.239697510 0.074546490 C36 C 0.307707080 -0.345415590 0.092112130 C37 C 0.287598990 -0.154250140 0.155091100 H1 H 0.331024870 0.394504460 0.218133520 H2 H 0.458666940 0.562667480 0.104360920 H3 H 0.305709220 0.122634290 0.191335810 H4 H 0.403682680 -0.027523910 0.046156220 H5 H 0.494936080 0.333165180 -0.063469980 H6 H 0.345729810 0.391695750 0.030883060 H7 H 0.557046530 0.217425280 -0.003536340 H8 H 0.480566500 0.140381180 0.160991190 H9 H 0.454834800 0.441054170 -0.138272990 H10 H 0.308023360 0.497996560 -0.044737000 H11 H 0.555424010 0.037086210 0.193986460 H12 H 0.631334980 0.112292210 0.032038440 H13 H 0.670458570 0.011167430 0.100477230 H14 H 0.386650890 0.539797670 -0.173377240 H15 H 0.257953350 -0.362711620 0.146444410 H16 H 0.265299590 -0.129040880 0.186268520 H17 H 0.362175850 -0.275342600 0.043193610 H18 H 0.373622940 0.879487570 0.268894240 H19 H 0.337236860 0.643481090 0.262421160 H20 H 0.463021650 0.807533080 0.149949800 N1 N 0.385668150 0.507759760 -0.137527970 N2 N 0.636594780 0.040341300 0.104598670 N3 N 0.384344270 0.808921050 0.241812850 N4 N 0.282077860 -0.289383460 0.133551980 O1 O 0.644913350 -0.041007060 0.184135400 O2 O 0.309636850 0.583595480 -0.139381630 O3 O 0.435381910 0.996236600 0.221159260 O4 O 0.298733050 -0.471280520 0.076502850 #END data_SH1_00768 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.0039 _cell_length_b 27.6364 _cell_length_c 45.319 _cell_angle_alpha 90.0 _cell_angle_beta 47.7416 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431583120 0.623779530 0.100581420 C2 C 0.410566900 0.631190870 0.069992560 C3 C 0.586965730 0.613486660 0.031356460 C4 C 0.599651200 0.616577960 -0.000363160 C5 C 0.437933280 0.637359710 0.004914330 C6 C 0.259917660 0.655252740 0.043713340 C7 C 0.253934140 0.651151340 0.076167640 C8 C 0.638807430 0.599955780 0.075286820 C9 C 0.726719460 0.594357410 0.034598800 C10 C 0.912073500 0.573812040 0.006886140 C11 C 1.017930970 0.557960830 0.018374870 C12 C 0.930393350 0.563478350 0.059271630 C13 C 0.734764810 0.585348960 0.087322450 C14 C 0.414256360 0.670912220 0.120578820 C15 C 0.252640170 0.667477040 0.163320100 C16 C 0.210934440 0.705659540 0.187023970 C17 C 0.327791910 0.748831720 0.169325030 C18 C 0.490695550 0.752549360 0.126329010 C19 C 0.528530210 0.711312900 0.102680080 C20 C 0.262658520 0.593058210 0.136468050 C21 C 0.159806450 0.619804980 0.173049610 C22 C 0.003389920 0.599086200 0.208775930 C23 C -0.057539850 0.550983630 0.209707370 C24 C 0.045271750 0.523842900 0.173010030 C25 C 0.209140840 0.547299690 0.136155810 C26 C -0.014959540 0.477280180 0.174245750 C27 C -0.177679680 0.453341810 0.210628360 C28 C -0.214831940 0.528252410 0.245008960 C29 C 0.602957310 0.794524550 0.109491930 C30 C 0.567537450 0.835929630 0.132536530 C31 C 0.292219580 0.788563480 0.191876410 C32 C 0.104159270 0.675319480 0.048499610 C33 C 0.107403600 0.679711410 0.016560280 C34 C 0.442770730 0.641404340 -0.026139470 C35 C 1.034179560 0.548000530 0.070085110 C36 C 1.228972610 0.526158700 0.042593300 C37 C 1.205889240 0.536931460 -0.008427750 H1 H 0.730502760 0.603545820 -0.029687860 H2 H 0.122361300 0.664301500 0.105318160 H3 H 0.981400300 0.569195130 -0.023865060 H4 H 0.667127210 0.589760180 0.117954690 H5 H 0.090352540 0.703996220 0.219202910 H6 H 0.649408700 0.713429190 0.070563670 H7 H -0.076328890 0.618406020 0.236671940 H8 H 0.287587060 0.527609950 0.108490790 H9 H 0.173988770 0.788957490 0.224088790 H10 H 0.724539740 0.797663600 0.077523380 H11 H 0.060544850 0.456765640 0.147105620 H12 H -0.299751570 0.545766860 0.273726990 H13 H -0.384343530 0.466603750 0.270994290 H14 H 0.377424950 0.857644530 0.191176840 H15 H 1.439664130 0.506989010 -0.016624970 H16 H 1.282316720 0.531418730 -0.039476160 H17 H 0.970379090 0.551939050 0.100444290 H18 H 0.293291390 0.663935030 -0.043233890 H19 H 0.569379480 0.629021550 -0.056023120 H20 H -0.029005410 0.688743680 0.077250640 N1 N 0.404543360 0.828714300 0.174429430 N2 N -0.268949730 0.482970770 0.245000690 N3 N 0.288470740 0.661118330 -0.020320130 N4 N 1.302033640 0.522348380 0.003207100 O1 O -0.243682700 0.412648640 0.215332810 O2 O 0.656173320 0.874627500 0.121035920 O3 O -0.020283680 0.696645630 0.017256660 O4 O 1.334019790 0.511228620 0.048691160 #END data_SH1_00769 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 12.4497 _cell_length_b 24.3815 _cell_length_c 14.4566 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327716040 0.321537360 0.087474170 C2 C 0.364178660 0.340747890 -0.008544010 C3 C 0.447184700 0.381857540 -0.000076920 C4 C 0.491264910 0.404642110 -0.077604030 C5 C 0.454850860 0.387608110 -0.166750310 C6 C 0.371340180 0.346251550 -0.175809980 C7 C 0.327523220 0.323517230 -0.092011710 C8 C 0.398759430 0.356066800 0.151666310 C9 C 0.468364910 0.391235260 0.098024910 C10 C 0.538616150 0.425604550 0.141708310 C11 C 0.542763390 0.426519480 0.240402920 C12 C 0.472950170 0.391239370 0.294846880 C13 C 0.400371490 0.355788470 0.245504580 C14 C 0.207191040 0.329728590 0.104530090 C15 C 0.156769800 0.277987290 0.126622710 C16 C 0.049081230 0.275937590 0.144392360 C17 C -0.013072050 0.325116780 0.141001960 C18 C 0.037127810 0.377342240 0.118820010 C19 C 0.150817720 0.377295840 0.100649060 C20 C 0.340739260 0.259598950 0.102221680 C21 C 0.238545170 0.235044040 0.125205890 C22 C 0.231893200 0.179933600 0.141222290 C23 C 0.326310260 0.146884300 0.135099090 C24 C 0.429442670 0.171311890 0.112001710 C25 C 0.432158590 0.229550780 0.095779500 C26 C 0.520391240 0.138930890 0.106239100 C27 C 0.519265760 0.080915690 0.122138460 C28 C 0.324232000 0.090922520 0.150594540 C29 C -0.023800240 0.424730200 0.115726360 C30 C -0.137014970 0.425585920 0.133593630 C31 C -0.122300410 0.325435500 0.158395750 C32 C 0.336647220 0.330051530 -0.262475470 C33 C 0.379281820 0.352207060 -0.346636180 C34 C 0.496611890 0.409288530 -0.247501000 C35 C 0.477618390 0.392442720 0.390396760 C36 C 0.549305640 0.427442090 0.440713270 C37 C 0.612289380 0.460481740 0.288207850 H1 H 0.553712600 0.435592620 -0.073117980 H2 H 0.265182000 0.292624010 -0.097426690 H3 H 0.591749850 0.452423090 0.103011970 H4 H 0.347698870 0.329192430 0.284958790 H5 H 0.009285280 0.237594990 0.161147790 H6 H 0.189630080 0.415865020 0.083980760 H7 H 0.156103890 0.160493250 0.158601240 H8 H 0.508372670 0.248481050 0.078483460 H9 H -0.166233810 0.288423860 0.175460370 H10 H 0.012778150 0.463811960 0.099291700 H11 H 0.597544110 0.156702390 0.089094440 H12 H 0.250933030 0.069329020 0.168151490 H13 H 0.412033210 0.019869540 0.155800600 H14 H -0.258753280 0.372167930 0.167557200 H15 H 0.665651350 0.485501440 0.415533830 H16 H 0.667095240 0.488096380 0.253245270 H17 H 0.426008070 0.366351230 0.431568050 H18 H 0.491872540 0.408601460 -0.389227090 H19 H 0.559024590 0.440269440 -0.247236090 H20 H 0.274539390 0.299300600 -0.269987540 N1 N -0.178782910 0.372315910 0.154726440 N2 N 0.414299320 0.060832170 0.144350110 N3 N 0.460828740 0.392500600 -0.330443670 N4 N 0.614485610 0.460487790 0.381090010 O1 O 0.593895070 0.048421350 0.119011660 O2 O -0.198570470 0.464614210 0.132842510 O3 O 0.355096330 0.341136400 -0.426394270 O4 O 0.560404100 0.431983200 0.524335380 #END data_SH1_00770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.2008 _cell_length_b 24.2935 _cell_length_c 13.2346 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787916360 0.968004280 0.925704560 C2 C 0.818270210 0.954046920 1.021424420 C3 C 0.841843890 1.003046700 1.062047960 C4 C 0.870814300 0.999890410 1.147663860 C5 C 0.877614290 0.948007740 1.196545400 C6 C 0.854003060 0.898516230 1.156097880 C7 C 0.823848600 0.904046050 1.065736610 C8 C 0.796676320 1.030201600 0.916010420 C9 C 0.828618540 1.049679420 0.997503520 C10 C 0.841246370 1.104140300 1.003372380 C11 C 0.822716320 1.141547120 0.928672500 C12 C 0.790550580 1.122240030 0.846434400 C13 C 0.778355960 1.064480020 0.843658170 C14 C 0.805374310 0.935495230 0.832571010 C15 C 0.763268240 0.904485550 0.790984270 C16 C 0.770478090 0.872478880 0.707331770 C17 C 0.819743080 0.869901890 0.661440780 C18 C 0.862300130 0.901002260 0.702873670 C19 C 0.852710830 0.934091390 0.791090890 C20 C 0.731342320 0.952263680 0.932834040 C21 C 0.717936250 0.914751790 0.852380910 C22 C 0.669134900 0.895427330 0.844588890 C23 C 0.631602820 0.912496090 0.916267320 C24 C 0.644815620 0.950241880 0.997440620 C25 C 0.696746950 0.969412130 1.002317180 C26 C 0.608175840 0.966506910 1.066469570 C27 C 0.556312750 0.947867520 1.062843920 C28 C 0.581658760 0.894227440 0.911999690 C29 C 0.909856600 0.898219310 0.657842630 C30 C 0.920132400 0.865520970 0.570039090 C31 C 0.829199630 0.838201490 0.576690480 C32 C 0.860836530 0.848473040 1.204020450 C33 C 0.890707070 0.842160870 1.293991240 C34 C 0.906533390 0.942423870 1.283356870 C35 C 0.772804170 1.158814040 0.774487450 C36 C 0.784533960 1.216427680 0.775995410 C37 C 0.834297460 1.197072670 0.930910490 H1 H 0.888927900 1.036084390 1.179696920 H2 H 0.805948370 0.867577980 1.034490490 H3 H 0.865177010 1.119809010 1.063823170 H4 H 0.754415750 1.049337350 0.782877640 H5 H 0.739480810 0.848789480 0.674631310 H6 H 0.883995330 0.957562730 0.823045740 H7 H 0.658091140 0.867219570 0.784864690 H8 H 0.707295800 0.997587140 1.062336910 H9 H 0.799740240 0.813730380 0.540836320 H10 H 0.941784870 0.921207450 0.688076400 H11 H 0.617610430 0.994585040 1.127172510 H12 H 0.568478890 0.866062630 0.854111310 H13 H 0.510651700 0.897365100 0.976761900 H14 H 0.882512000 0.813219930 0.473025240 H15 H 0.825012930 1.271932860 0.861860400 H16 H 0.857996210 1.214999880 0.989396000 H17 H 0.748840560 1.144869530 0.712971230 H18 H 0.933532340 0.889390710 1.391314620 H19 H 0.925481880 0.977096390 1.318666030 H20 H 0.843429720 0.811389130 1.174544170 N1 N 0.875928640 0.836552010 0.535086670 N2 N 0.547144860 0.910958130 0.980455150 N3 N 0.912285350 0.893099550 1.327752910 N4 N 0.816332590 1.231327710 0.859639940 O1 O 0.520942940 0.959343200 1.119208210 O2 O 0.960259150 0.859908460 0.524142520 O3 O 0.899348510 0.800393450 1.342501010 O4 O 0.771143480 1.252324110 0.717019470 #END data_SH1_00771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.585 _cell_length_b 13.262 _cell_length_c 27.5904 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.900909520 0.373215830 0.395222770 C2 C 0.943046400 0.281148550 0.383252090 C3 C 0.924165030 0.238831620 0.337098620 C4 C 0.955607960 0.155922950 0.319416180 C5 C 1.007078670 0.111529190 0.346772490 C6 C 1.026350760 0.153709160 0.393252400 C7 C 0.991696380 0.241094840 0.410270530 C8 C 0.855954090 0.378947180 0.350979430 C9 C 0.870838470 0.298720750 0.317335390 C10 C 0.836395060 0.289811480 0.275234110 C11 C 0.785764810 0.360101010 0.264747660 C12 C 0.770510610 0.441039170 0.298438450 C13 C 0.808218620 0.447129330 0.342283170 C14 C 0.864153650 0.363041320 0.443327340 C15 C 0.880981200 0.444968840 0.475480920 C16 C 0.853613860 0.450506500 0.520505760 C17 C 0.808415650 0.375032220 0.535510210 C18 C 0.791243410 0.292357850 0.503342130 C19 C 0.821431440 0.289957150 0.456290960 C20 C 0.940501580 0.469720230 0.403334090 C21 C 0.927733530 0.510290180 0.450992420 C22 C 0.958133860 0.596536620 0.465761660 C23 C 1.002465390 0.646125100 0.433883040 C24 C 1.015555470 0.605735350 0.385863860 C25 C 0.982278110 0.514696550 0.372040670 C26 C 1.058583380 0.654345930 0.355276390 C27 C 1.092156130 0.744995080 0.368393130 C28 C 1.034586470 0.733587410 0.446946390 C29 C 0.747412220 0.219660290 0.518229360 C30 C 0.716882050 0.220780380 0.564908080 C31 C 0.779246980 0.376917830 0.580654290 C32 C 1.076258400 0.110125060 0.419457840 C33 C 1.111301120 0.023158510 0.403116300 C34 C 1.040552260 0.027588650 0.330625860 C35 C 0.721383550 0.508716120 0.287930140 C36 C 0.683338100 0.503862040 0.244491870 C37 C 0.749364530 0.354651530 0.222700200 H1 H 0.942354980 0.122697650 0.284850320 H2 H 1.005404890 0.273582100 0.444856950 H3 H 0.846619970 0.230230680 0.249364700 H4 H 0.797527700 0.506995520 0.367836450 H5 H 0.865441340 0.511267670 0.545339960 H6 H 0.809215260 0.228857110 0.431815250 H7 H 0.949382800 0.628545480 0.501374270 H8 H 0.991433170 0.483484340 0.336362360 H9 H 0.789195620 0.435695750 0.606910230 H10 H 0.734296300 0.157819130 0.494565320 H11 H 1.068670410 0.624914460 0.319463230 H12 H 1.027756810 0.768900370 0.481998270 H13 H 1.099364140 0.842665990 0.426095720 H14 H 0.715763440 0.306885830 0.626947700 H15 H 0.675598290 0.417241280 0.182882580 H16 H 0.757400810 0.296830880 0.195602200 H17 H 0.709639720 0.569229990 0.312759550 H18 H 1.113027080 -0.074090400 0.345013040 H19 H 1.029440530 -0.008724610 0.296430820 H20 H 1.090984620 0.140927800 0.454090530 N1 N 0.736892600 0.304914830 0.593812160 N2 N 1.076044320 0.778637460 0.416224390 N3 N 1.088771970 -0.012610010 0.357119170 N4 N 0.702021820 0.421810370 0.213767710 O1 O 1.130923420 0.794134090 0.344586070 O2 O 0.677776850 0.161138470 0.581879930 O3 O 1.155873160 -0.021473390 0.422995230 O4 O 0.639105500 0.558979550 0.231453950 #END data_SH1_00772 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6313 _cell_length_b 13.2524 _cell_length_c 39.3239 _cell_angle_alpha 90.0 _cell_angle_beta 34.8693 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.721133270 0.110522260 0.849941890 C2 C 0.602736080 0.203330480 0.872766380 C3 C 0.655447860 0.244537560 0.826264610 C4 C 0.567041120 0.327867020 0.837135460 C5 C 0.422696510 0.373799710 0.894573360 C6 C 0.368889600 0.332743060 0.941594830 C7 C 0.466309070 0.244856290 0.927874430 C8 C 0.847072270 0.103139540 0.785445710 C9 C 0.805054450 0.183183570 0.772796440 C10 C 0.901490310 0.190703750 0.717605430 C11 C 1.043587300 0.119148410 0.672669040 C12 C 1.086643890 0.038385280 0.685076930 C13 C 0.981053240 0.033781950 0.743916720 C14 C 0.828366460 0.120711310 0.855171030 C15 C 0.779891750 0.039601570 0.890827040 C16 C 0.859840060 0.034214870 0.901187120 C17 C 0.991198980 0.109035200 0.876610110 C18 C 1.040673690 0.190884810 0.840676240 C19 C 0.952515660 0.193158790 0.831084270 C20 C 0.606308270 0.014914100 0.886399010 C21 C 0.643912630 -0.025179800 0.909950920 C22 C 0.555843910 -0.110608070 0.943942440 C23 C 0.426806860 -0.159816320 0.955995220 C24 C 0.388263600 -0.119901810 0.932440110 C25 C 0.484693070 -0.029722960 0.896878050 C26 C 0.263025660 -0.168137940 0.944386670 C27 C 0.165731110 -0.257932100 0.979681920 C28 C 0.333725180 -0.246452790 0.990125160 C29 C 1.168063130 0.262953290 0.817079110 C30 C 1.257210360 0.261947600 0.826143520 C31 C 1.076376040 0.107267170 0.885654800 C32 C 0.228926770 0.377814540 0.997062880 C33 C 0.130421560 0.465300890 1.011547620 C34 C 0.328598470 0.458228660 0.908031550 C35 C 1.224519550 -0.030524940 0.641240200 C36 C 1.331060500 -0.027158940 0.582436270 C37 C 1.145518320 0.123166810 0.616064500 H1 H 0.604025580 0.360280540 0.802967310 H2 H 0.428045310 0.213191100 0.962395070 H3 H 0.872607550 0.250117620 0.706974400 H4 H 1.011242580 -0.025932260 0.753979440 H5 H 0.825794680 -0.025937480 0.927817780 H6 H 0.987693750 0.253647890 0.804403260 H7 H 0.581651180 -0.142245790 0.962155210 H8 H 0.457711840 0.001124980 0.878933240 H9 H 1.047799830 0.049083020 0.911824450 H10 H 1.205861290 0.324178290 0.790269380 H11 H 0.233338430 -0.139054570 0.927070990 H12 H 0.353949550 -0.281365630 1.009436720 H13 H 0.145470730 -0.354584150 1.025807530 H14 H 1.261165180 0.176764410 0.868846950 H15 H 1.352385570 0.058362310 0.533315420 H16 H 1.122773470 0.180754110 0.602944900 H17 H 1.257660410 -0.090920810 0.650012360 H18 H 0.125190440 0.561710290 0.971916270 H19 H 0.359572860 0.493782580 0.875712680 H20 H 0.187805780 0.347856810 1.032370880 N1 N 1.199459430 0.178643620 0.861990400 N2 N 0.213042880 -0.291161070 1.000757410 N3 N 0.193377010 0.499882110 0.962450400 N4 N 1.278394000 0.054837530 0.574660820 O1 O 0.052937290 -0.306676630 0.993080340 O2 O 1.370907610 0.321084440 0.807681730 O3 O 0.005398510 0.511207910 1.058603760 O4 O 1.455176420 -0.083440830 0.540448510 #END data_SH1_00773 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0597 _cell_length_b 27.615 _cell_length_c 36.1855 _cell_angle_alpha 90.0 _cell_angle_beta 133.2435 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355756060 1.088775420 0.606730220 C2 C 0.321830410 1.096399100 0.557816200 C3 C 0.161197500 1.090162810 0.514008840 C4 C 0.106014140 1.095369580 0.466340850 C5 C 0.207842910 1.106972810 0.460136310 C6 C 0.369656170 1.113305420 0.504050840 C7 C 0.422048780 1.107435500 0.553442010 C8 C 0.197352150 1.077519590 0.586175470 C9 C 0.084973480 1.078605460 0.531374060 C10 C -0.064387840 1.069534230 0.505162500 C11 C -0.108505530 1.059014530 0.532210350 C12 C 0.003971400 1.057858160 0.587366020 C13 C 0.159815100 1.067661830 0.613188330 C14 C 0.472243180 1.048513400 0.640577730 C15 C 0.600907230 1.067413350 0.690216920 C16 C 0.718565610 1.037510380 0.726481670 C17 C 0.713501090 0.987621030 0.715026040 C18 C 0.584368820 0.968342460 0.665149240 C19 C 0.463359960 1.001345120 0.628281980 C20 C 0.431613740 1.132678190 0.642347820 C21 C 0.576031280 1.118950810 0.691300320 C22 C 0.662959770 1.152726480 0.728904420 C23 C 0.610286450 1.201520250 0.719521580 C24 C 0.465053170 1.215601990 0.670347130 C25 C 0.377778760 1.178656420 0.632012260 C26 C 0.415110390 1.262958250 0.661656410 C27 C 0.500369970 1.300221040 0.699328980 C28 C 0.693585360 1.237176230 0.756182930 C29 C 0.580592050 0.919968230 0.654450000 C30 C 0.699925430 0.886579940 0.690640150 C31 C 0.829360050 0.955734740 0.750273190 C32 C 0.467294760 1.124534260 0.497619130 C33 C 0.417272860 1.130515420 0.448777770 C34 C 0.158229380 1.112657410 0.412798080 C35 C -0.039969660 1.047636030 0.613191290 C36 C -0.194483030 1.037787150 0.588155020 C37 C -0.258005420 1.049561450 0.507629290 H1 H -0.014143610 1.090873010 0.432822450 H2 H 0.542355510 1.112025970 0.586628190 H3 H -0.150997270 1.070130240 0.464000070 H4 H 0.245267440 1.066955720 0.654317550 H5 H 0.816502840 1.050811420 0.764054180 H6 H 0.366145290 0.987612980 0.590880430 H7 H 0.771844900 1.143342830 0.765999570 H8 H 0.269175470 1.188492340 0.595110930 H9 H 0.929771930 0.966972580 0.788334940 H10 H 0.485007920 0.905254370 0.617448260 H11 H 0.307191100 1.273818640 0.625191950 H12 H 0.802940910 1.229910690 0.793852400 H13 H 0.703033080 1.308677490 0.773378310 H14 H 0.906965330 0.885881580 0.764505860 H15 H -0.406041600 1.032888630 0.515725600 H16 H -0.349173820 1.049655430 0.466639220 H17 H 0.042840660 1.046684980 0.654240110 H18 H 0.219239040 1.127669670 0.373265470 H19 H 0.039690100 1.108602380 0.378044030 H20 H 0.587925440 1.129326060 0.530049940 N1 N 0.821585120 0.908978900 0.738456920 N2 N 0.641262870 1.282793010 0.746304560 N3 N 0.256575070 1.123572310 0.408084370 N4 N -0.296273950 1.039776640 0.534041090 O1 O 0.467972810 1.342918360 0.696005960 O2 O 0.708938410 0.843442680 0.685513650 O3 O 0.492444980 1.140353360 0.438540650 O4 O -0.246257570 1.028384120 0.606838790 #END data_SH1_00774 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5629 _cell_length_b 20.9579 _cell_length_c 29.9176 _cell_angle_alpha 90.0 _cell_angle_beta 51.4796 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340471090 1.059886680 0.427360190 C2 C 0.308575590 1.093877420 0.395111310 C3 C 0.376313490 1.147223790 0.363100890 C4 C 0.361583500 1.184242020 0.331145700 C5 C 0.279057850 1.169897690 0.329612220 C6 C 0.210573960 1.116280580 0.361717980 C7 C 0.229379340 1.078761490 0.394708800 C8 C 0.433646390 1.099519880 0.410347610 C9 C 0.452902750 1.150676440 0.372427430 C10 C 0.532804760 1.191958470 0.351994520 C11 C 0.596934530 1.184217570 0.368314560 C12 C 0.578017720 1.132841180 0.406465210 C13 C 0.492864410 1.090646840 0.426808650 C14 C 0.253938700 1.057092920 0.492114530 C15 C 0.232077790 0.991646800 0.511514200 C16 C 0.157190550 0.978236050 0.568064200 C17 C 0.100883320 1.029173080 0.607724150 C18 C 0.122467380 1.095160020 0.588510010 C19 C 0.202096140 1.106743810 0.528498540 C20 C 0.365713810 0.989050760 0.411859680 C21 C 0.300518900 0.949981970 0.462371100 C22 C 0.310191870 0.885089880 0.458201910 C23 C 0.384913000 0.856246920 0.403765370 C24 C 0.450799550 0.895263190 0.352741410 C25 C 0.437564960 0.963396180 0.359426500 C26 C 0.522909980 0.866845020 0.300226290 C27 C 0.537195410 0.799136160 0.292731510 C28 C 0.397997710 0.790832970 0.397059780 C29 C 0.067488120 1.144134810 0.627274900 C30 C -0.012023340 1.133543380 0.687146850 C31 C 0.024314520 1.018362340 0.665420680 C32 C 0.130877010 1.102807740 0.359942710 C33 C 0.110956900 1.139597110 0.327364510 C34 C 0.260587970 1.205752950 0.298008610 C35 C 0.640596530 1.125766130 0.421999950 C36 C 0.725680590 1.167277410 0.402194940 C37 C 0.678838000 1.224590110 0.348926510 H1 H 0.411379910 1.224576340 0.306720010 H2 H 0.179089470 1.038587910 0.418920860 H3 H 0.548895840 1.230769130 0.323458170 H4 H 0.477588790 1.052059980 0.455297260 H5 H 0.139284720 0.929489160 0.583722650 H6 H 0.219248900 1.155654820 0.513389200 H7 H 0.262161600 0.854682660 0.495490780 H8 H 0.486033030 0.993251420 0.321844630 H9 H 0.003170390 0.970741860 0.683449910 H10 H 0.082952650 1.193412940 0.613418910 H11 H 0.572328910 0.895447420 0.261985080 H12 H 0.352266440 0.758172690 0.432732760 H13 H 0.477943840 0.717037020 0.340811570 H14 H -0.083385410 1.058842460 0.743955440 H15 H 0.797724500 1.245983260 0.350573600 H16 H 0.698495340 1.264108670 0.320396780 H17 H 0.627182490 1.087688310 0.450371680 H18 H 0.169410830 1.217689880 0.274085680 H19 H 0.307748910 1.246510050 0.272827130 H20 H 0.079466380 1.063011170 0.383678450 N1 N -0.027421000 1.067201060 0.701768060 N2 N 0.468894550 0.764993630 0.345328760 N3 N 0.182371660 1.191169410 0.297352190 N4 N 0.737906450 1.216181020 0.364973880 O1 O 0.597903880 0.768915890 0.248812890 O2 O -0.065284100 1.172716190 0.725073140 O3 O 0.043442500 1.132251350 0.322599920 O4 O 0.785727710 1.165675770 0.412956720 #END data_SH1_00775 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 8.9732 _cell_length_b 14.4049 _cell_length_c 34.0899 _cell_angle_alpha 90.0 _cell_angle_beta 134.1694 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227499530 0.732266260 0.950494440 C2 C 0.079555950 0.806533380 0.939455170 C3 C 0.024463530 0.871572130 0.898808460 C4 C -0.106550530 0.943700870 0.882828710 C5 C -0.188357590 0.954332230 0.906498930 C6 C -0.133605840 0.889141090 0.947429580 C7 C 0.004970030 0.814345550 0.962853340 C8 C 0.251000840 0.761844200 0.911814220 C9 C 0.129433550 0.844204150 0.881880250 C10 C 0.128111050 0.882515240 0.844983760 C11 C 0.247277060 0.840733360 0.836237060 C12 C 0.370005300 0.757834380 0.866216510 C13 C 0.366157490 0.720196420 0.904623580 C14 C 0.434836460 0.727581390 1.010605600 C15 C 0.466832620 0.635576790 1.032233550 C16 C 0.642778760 0.616103980 1.085345630 C17 C 0.794311250 0.687062140 1.119211900 C18 C 0.763169580 0.779820950 1.097723840 C19 C 0.575212030 0.796775810 1.041511600 C20 C 0.144560660 0.633105420 0.940101840 C21 C 0.289083190 0.577726610 0.989062300 C22 C 0.245406040 0.486774770 0.988834680 C23 C 0.056576980 0.446967970 0.940044540 C24 C -0.089619760 0.502278490 0.890611910 C25 C -0.036316480 0.597741260 0.892984250 C26 C -0.272069070 0.463048610 0.843580160 C27 C -0.327789000 0.368192640 0.840436290 C28 C 0.004470000 0.355320660 0.937502710 C29 C 0.910908470 0.848035890 1.130869600 C30 C 1.098873330 0.832476790 1.186899100 C31 C 0.975177690 0.671215560 1.173235000 C32 C -0.213684180 0.900077210 0.970099860 C33 C -0.351770020 0.974063190 0.955271790 C34 C -0.321524990 1.026027410 0.891859430 C35 C 0.484849270 0.717916000 0.857432930 C36 C 0.490613220 0.754370900 0.819389690 C37 C 0.251642020 0.876554850 0.799409040 H1 H -0.150334340 0.993495760 0.852377880 H2 H 0.047508780 0.765055140 0.993315980 H3 H 0.038102930 0.944351480 0.821979600 H4 H 0.456744650 0.658399340 0.927353490 H5 H 0.670501980 0.547562480 1.102575450 H6 H 0.549328370 0.865543640 1.024783140 H7 H 0.351366480 0.443697250 1.025066320 H8 H -0.143469400 0.640044330 0.856509190 H9 H 1.011070580 0.604223010 1.192594750 H10 H 0.889245070 0.917298950 1.115277280 H11 H -0.381939370 0.503606540 0.806567880 H12 H 0.104168420 0.309105130 0.972366260 H13 H -0.211175480 0.252507980 0.889561350 H14 H 1.247094110 0.727047930 1.243679200 H15 H 0.367441950 0.862521900 0.764949300 H16 H 0.164956990 0.938082520 0.775342960 H17 H 0.576723270 0.656209690 0.879532580 H18 H -0.493578550 1.087071000 0.903833750 H19 H -0.370519580 1.077725770 0.861713910 H20 H -0.173928720 0.851944780 1.000593240 N1 N 1.115062280 0.739269030 1.204150600 N2 N -0.174251930 0.319698290 0.891052890 N3 N -0.396127920 1.034347070 0.914801360 N4 N 0.365128550 0.835804930 0.792001000 O1 O -0.483383910 0.326335390 0.801466020 O2 O 1.239323510 0.886963920 1.219823420 O3 O -0.431591810 0.990547800 0.972397610 O4 O 0.585587340 0.725268160 0.808317640 #END data_SH1_00776 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4023 _cell_length_b 14.6707 _cell_length_c 23.024 _cell_angle_alpha 90.0 _cell_angle_beta 113.1133 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431493340 0.244699440 0.827245780 C2 C 0.356920130 0.321482140 0.831411980 C3 C 0.292646900 0.290799200 0.865425170 C4 C 0.220394560 0.348731420 0.874624620 C5 C 0.208872910 0.439497770 0.850469460 C6 C 0.273291390 0.470858940 0.816192070 C7 C 0.348255660 0.407183400 0.807777640 C8 C 0.402936680 0.166902470 0.862508350 C9 C 0.320829330 0.196146960 0.884470210 C10 C 0.283401810 0.137132120 0.917202490 C11 C 0.325856090 0.046667290 0.929519780 C12 C 0.408505620 0.016753620 0.907561530 C13 C 0.445201000 0.081529870 0.873287140 C14 C 0.414037270 0.220035320 0.759203160 C15 C 0.513980410 0.230565920 0.749948350 C16 C 0.516591400 0.212078050 0.692413840 C17 C 0.420198680 0.182367760 0.641671110 C18 C 0.319314430 0.171608660 0.650638270 C19 C 0.320850200 0.191971520 0.712147690 C20 C 0.552082810 0.270403090 0.855861930 C21 C 0.598509730 0.261411080 0.809135190 C22 C 0.705563710 0.281037780 0.824728890 C23 C 0.771019230 0.310408030 0.887307970 C24 C 0.724852790 0.319613890 0.934586810 C25 C 0.611672840 0.298088800 0.915776120 C26 C 0.788959290 0.348122700 0.995055770 C27 C 0.901721180 0.369855010 1.014648010 C28 C 0.879777350 0.331193420 0.905669870 C29 C 0.226422550 0.142788100 0.601182720 C30 C 0.223315860 0.122211940 0.539647620 C31 C 0.418194800 0.162691030 0.582481110 C32 C 0.261493130 0.558897740 0.792988570 C33 C 0.187324710 0.623226690 0.800891110 C34 C 0.137010390 0.500984220 0.858392690 C35 C 0.449082650 -0.071005660 0.919748900 C36 C 0.413568300 -0.136417730 0.953772370 C37 C 0.290938320 -0.015876720 0.962407940 H1 H 0.171163190 0.327352260 0.900009850 H2 H 0.396979440 0.429377660 0.782336530 H3 H 0.221773350 0.157419750 0.934210880 H4 H 0.506798400 0.060427010 0.856543730 H5 H 0.590620520 0.219451150 0.684239880 H6 H 0.246364220 0.184344750 0.719709830 H7 H 0.742385790 0.274834000 0.790503610 H8 H 0.575853310 0.304549940 0.950410070 H9 H 0.489587630 0.168813180 0.571606660 H10 H 0.150918530 0.134553860 0.607359640 H11 H 0.755398740 0.355201260 1.030599690 H12 H 0.920813470 0.326255810 0.873540560 H13 H 1.019012830 0.373771480 0.977900750 H14 H 0.325616070 0.120604580 0.492403310 H15 H 0.306248560 -0.145903510 0.997441530 H16 H 0.229653960 0.000562500 0.980483530 H17 H 0.510610370 -0.093955190 0.903615560 H18 H 0.075004480 0.630540640 0.841182560 H19 H 0.085848370 0.483435450 0.883308270 H20 H 0.309046730 0.582923710 0.767413250 N1 N 0.326345100 0.134859900 0.535606610 N2 N 0.939418920 0.358680430 0.964864340 N3 N 0.127844380 0.585958610 0.835157880 N4 N 0.332308810 -0.100535630 0.973321700 O1 O 0.965838270 0.395490810 1.066329050 O2 O 0.146656280 0.096460540 0.492761170 O3 O 0.170114680 0.702104810 0.782625960 O4 O 0.443305500 -0.215170750 0.967232700 #END data_SH1_00777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.2476 _cell_length_b 12.256 _cell_length_c 17.8896 _cell_angle_alpha 90.0 _cell_angle_beta 83.5591 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122403460 0.365530620 0.458164360 C2 C 0.165239050 0.324243750 0.405491170 C3 C 0.189519320 0.238578520 0.441528370 C4 C 0.228873680 0.190079110 0.404333270 C5 C 0.245787140 0.224527430 0.329855980 C6 C 0.221531570 0.310693760 0.293225750 C7 C 0.180234650 0.359150710 0.334818270 C8 C 0.124818560 0.294298670 0.528121670 C9 C 0.164766760 0.220236930 0.516617140 C10 C 0.173536490 0.149073820 0.572197200 C11 C 0.143049890 0.148396270 0.641491500 C12 C 0.102775750 0.222702620 0.653472150 C13 C 0.095079700 0.296068620 0.593163990 C14 C 0.124552790 0.488152790 0.474552210 C15 C 0.082843440 0.542289000 0.452539560 C16 C 0.077531250 0.652332900 0.462272860 C17 C 0.113359480 0.713255470 0.494249710 C18 C 0.155433050 0.659320580 0.516542460 C19 C 0.159337390 0.543257410 0.505102970 C20 C 0.075005470 0.355422480 0.424471600 C21 C 0.052504650 0.461014370 0.421870860 C22 C 0.009706720 0.470640390 0.393707990 C23 C -0.012551820 0.375950930 0.366945910 C24 C 0.009882450 0.269407750 0.369387470 C25 C 0.054956140 0.263639600 0.399591530 C26 C -0.011976070 0.178224430 0.343314340 C27 C -0.056819430 0.182357130 0.313062180 C28 C -0.055842390 0.380950710 0.337864230 C29 C 0.189918070 0.719084720 0.547463900 C30 C 0.186657860 0.834620850 0.559273440 C31 C 0.109816860 0.824750240 0.505390870 C32 C 0.238210580 0.343450020 0.221084850 C33 C 0.279242400 0.296204250 0.178815740 C34 C 0.285433410 0.178311590 0.289609500 C35 C 0.073468510 0.221370450 0.720791570 C36 C 0.080561800 0.148963370 0.781445890 C37 C 0.150254650 0.078135420 0.699638740 H1 H 0.247748640 0.125561750 0.430151650 H2 H 0.161689640 0.423524010 0.308396150 H3 H 0.203304050 0.092620970 0.564960250 H4 H 0.065219360 0.352071570 0.601091040 H5 H 0.046540090 0.694932430 0.446201150 H6 H 0.190472200 0.501650060 0.521385930 H7 H -0.007930260 0.549012820 0.391135580 H8 H 0.072209930 0.184860200 0.401863100 H9 H 0.079707660 0.871505510 0.490436810 H10 H 0.221366530 0.679732200 0.564250030 H11 H 0.004419260 0.098545760 0.344876500 H12 H -0.075053670 0.456891260 0.333909880 H13 H -0.107671740 0.294968940 0.291857200 H14 H 0.141178750 0.961650960 0.543551040 H15 H 0.126550610 0.027531900 0.806519160 H16 H 0.179368310 0.020087100 0.695581560 H17 H 0.043397970 0.276336150 0.730282610 H18 H 0.329623930 0.178023950 0.190561600 H19 H 0.305657800 0.113675770 0.312515200 H20 H 0.220419440 0.407504600 0.193308920 N1 N 0.144064680 0.880001920 0.535598780 N2 N -0.075961750 0.290549170 0.313077050 N3 N 0.300554310 0.212333640 0.219626020 N4 N 0.121002820 0.079265950 0.764225190 O1 O -0.079329480 0.107839710 0.288564820 O2 O 0.214672290 0.895454630 0.585866500 O3 O 0.297107790 0.318330630 0.115239670 O4 O 0.057199630 0.140533360 0.842919610 #END data_SH1_00778 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.3889 _cell_length_b 9.3613 _cell_length_c 33.7783 _cell_angle_alpha 90.0 _cell_angle_beta 66.6534 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872739260 0.249809660 0.127237140 C2 C 0.872744990 0.369190480 0.158333090 C3 C 0.816568720 0.322902620 0.202471810 C4 C 0.807024220 0.413223010 0.235542420 C5 C 0.852785200 0.553207110 0.226214130 C6 C 0.909442880 0.600533480 0.181868840 C7 C 0.917278760 0.501317000 0.148201020 C8 C 0.810562420 0.130423380 0.158331800 C9 C 0.778498510 0.176694420 0.202471150 C10 C 0.721920160 0.086364630 0.235540320 C11 C 0.694800930 -0.053609510 0.226208750 C12 C 0.726800160 -0.100918390 0.181862640 C13 C 0.786279620 -0.001693950 0.148196720 C14 C 0.820364250 0.294292170 0.096141150 C15 C 0.896871790 0.277126900 0.052002450 C16 C 0.866790790 0.310810350 0.018933010 C17 C 0.759582280 0.362897750 0.028263810 C18 C 0.682139920 0.380439830 0.072609390 C19 C 0.717843220 0.343460320 0.106275670 C20 C 0.987306050 0.205359920 0.096142330 C21 C 0.999097500 0.222675530 0.052003050 C22 C 1.095326070 0.189085320 0.018933230 C23 C 1.183862570 0.136944020 0.028263370 C24 C 1.172591590 0.119237570 0.072608610 C25 C 1.069545310 0.156117720 0.106275820 C26 C 1.258852640 0.068675020 0.081289370 C27 C 1.362000310 0.031433970 0.048220590 C28 C 1.283048340 0.101343590 -0.003929140 C29 C 0.578508910 0.430957600 0.081291760 C30 C 0.541512900 0.468319040 0.048223910 C31 C 0.724788260 0.398589520 -0.003927740 C32 C 0.953453330 0.736330820 0.173189560 C33 C 0.946470040 0.836546500 0.206259190 C34 C 0.845530960 0.649007730 0.258407420 C35 C 0.700131870 -0.236705180 0.173179960 C36 C 0.640987930 -0.336923970 0.206248060 C37 C 0.637674010 -0.149411810 0.258400150 H1 H 0.765225950 0.381038740 0.268970770 H2 H 0.959249250 0.534756690 0.114936230 H3 H 0.696889680 0.118532070 0.268969320 H4 H 0.810817740 -0.035113640 0.114930740 H5 H 0.922725750 0.298887460 -0.014495770 H6 H 0.661198210 0.355862030 0.139541790 H7 H 1.106265000 0.201129480 -0.014495380 H8 H 1.059646050 0.143587170 0.139541100 H9 H 0.777050300 0.388862790 -0.037832570 H10 H 0.520245420 0.444396340 0.114183370 H11 H 1.251318130 0.055105610 0.114180420 H12 H 1.298610700 0.111192610 -0.037833870 H13 H 1.437318350 0.026754000 -0.018000440 H14 H 0.598664350 0.473230760 -0.017997100 H15 H 0.571398080 -0.349904300 0.272469070 H16 H 0.610613140 -0.123165760 0.292304950 H17 H 0.723558500 -0.272971570 0.140288450 H18 H 0.883639240 0.849513300 0.272481160 H19 H 0.804801960 0.622750740 0.292311680 H20 H 0.995786600 0.772611930 0.140299010 N1 N 0.623456150 0.447336480 0.005785940 N2 N 1.364947290 0.052555260 0.005783210 N3 N 0.889337270 0.780041230 0.248696420 N4 N 0.613278180 -0.280436590 0.248686020 O1 O 1.443351850 -0.013891250 0.052001690 O2 O 0.452605290 0.513653780 0.052005910 O3 O 0.981938490 0.958307890 0.202478490 O4 O 0.613067540 -0.458667020 0.202465850 #END data_SH1_00779 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.0297 _cell_length_b 24.5776 _cell_length_c 26.6744 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.762845560 0.909928660 0.625023320 C2 C 0.672382310 0.950222050 0.608800340 C3 C 0.711611820 1.005472600 0.614217450 C4 C 0.643875170 1.047994710 0.601799450 C5 C 0.534414500 1.037491000 0.583497610 C6 C 0.494362790 0.981989240 0.577944530 C7 C 0.568967810 0.938633710 0.591539140 C8 C 0.857910100 0.948069700 0.640282310 C9 C 0.825219140 1.004154740 0.633491720 C10 C 0.897852060 1.045047720 0.644886410 C11 C 1.005925640 1.032017910 0.663483630 C12 C 1.039407750 0.975662770 0.670414820 C13 C 0.959819320 0.934097380 0.657862570 C14 C 0.725679610 0.871803920 0.667343160 C15 C 0.735872390 0.815713210 0.651794310 C16 C 0.707025520 0.774833670 0.683958020 C17 C 0.666886360 0.787883000 0.732879520 C18 C 0.656413440 0.844244010 0.748790130 C19 C 0.687888120 0.885794990 0.713499690 C20 C 0.795389010 0.869618920 0.583657160 C21 C 0.778554030 0.814375180 0.600549780 C22 C 0.802439510 0.771841020 0.569396590 C23 C 0.843999950 0.782326330 0.520194370 C24 C 0.861156480 0.837820270 0.502934450 C25 C 0.834736220 0.881189080 0.537196650 C26 C 0.901431550 0.847525130 0.455208350 C27 C 0.928179020 0.804902020 0.420586150 C28 C 0.869526170 0.740848760 0.487105520 C29 C 0.617456640 0.856437060 0.796253300 C30 C 0.585726890 0.815650030 0.831882580 C31 C 0.636529970 0.748160510 0.766952290 C32 C 0.388203270 0.972266410 0.560190370 C33 C 0.312777620 1.014876530 0.546476130 C34 C 0.462354700 1.078956090 0.570377660 C35 C 1.144275650 0.963488990 0.688445310 C36 C 1.224592520 1.004291470 0.701139500 C37 C 1.082745950 1.071754550 0.675613930 H1 H 0.671354140 1.089864450 0.605524050 H2 H 0.540525470 0.896981500 0.587642070 H3 H 0.875328250 1.087497870 0.640121660 H4 H 0.983328200 0.891841570 0.662791550 H5 H 0.713900670 0.732379360 0.673188840 H6 H 0.680625730 0.928055760 0.724708820 H7 H 0.790528120 0.729976210 0.581183160 H8 H 0.847016650 0.922836220 0.524973310 H9 H 0.641648380 0.705159980 0.758270260 H10 H 0.609353530 0.898251320 0.808467260 H11 H 0.914498770 0.888674430 0.441992910 H12 H 0.859300340 0.698329290 0.496820390 H13 H 0.926953480 0.721266920 0.417041820 H14 H 0.576982410 0.732251930 0.837444980 H15 H 1.239573500 1.087692220 0.701829050 H16 H 1.064858320 1.114751530 0.671628870 H17 H 1.170024190 0.921679780 0.693741690 H18 H 0.307597120 1.098512200 0.543743260 H19 H 0.485263200 1.121479440 0.573312690 H20 H 0.357580720 0.931111790 0.555914420 N1 N 0.599037450 0.761610670 0.812730250 N2 N 0.908486780 0.751898260 0.441033120 N3 N 0.359820550 1.067889130 0.553265030 N4 N 1.183837410 1.058322790 0.693031950 O1 O 0.963986720 0.808556030 0.377852390 O2 O 0.550470840 0.821534650 0.874496740 O3 O 0.217886510 1.011205280 0.530491430 O4 O 1.318910280 0.998424730 0.717247690 #END data_SH1_00780 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7059 _cell_length_b 9.1217 _cell_length_c 36.2038 _cell_angle_alpha 90.0 _cell_angle_beta 90.0881 _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 0.751981600 0.490151190 0.376971940 C2 C 0.851058320 0.440280690 0.407529250 C3 C 0.992200870 0.459436920 0.395857310 C4 C 1.097655680 0.421666680 0.419004000 C5 C 1.067519100 0.363315620 0.454686720 C6 C 0.925714070 0.343731910 0.466624130 C7 C 0.818372010 0.385224930 0.441208540 C8 C 0.851618070 0.539821320 0.346607400 C9 C 0.992544050 0.520398020 0.358553820 C10 C 1.098420910 0.557953570 0.335610500 C11 C 1.068934980 0.616345750 0.299868420 C12 C 0.927350830 0.636201240 0.287656270 C13 C 0.819546230 0.594926650 0.312864230 C14 C 0.652606460 0.369354960 0.364340220 C15 C 0.511579420 0.416342580 0.369083930 C16 C 0.405902570 0.324967160 0.359504010 C17 C 0.435697520 0.183206910 0.344817440 C18 C 0.577385440 0.135171840 0.339962910 C19 C 0.684970480 0.235540900 0.350482180 C20 C 0.652642970 0.611150790 0.389421230 C21 C 0.511601440 0.564400570 0.384443180 C22 C 0.405948110 0.655959350 0.393841960 C23 C 0.435779230 0.797677750 0.408572230 C24 C 0.577479020 0.845482050 0.413659300 C25 C 0.685040000 0.744928290 0.403323330 C26 C 0.605234660 0.982952150 0.427952100 C27 C 0.499585870 1.084509050 0.438397310 C28 C 0.332929780 0.894764510 0.418555910 C29 C 0.605109080 -0.002337230 0.325712650 C30 C 0.499435950 -0.103722470 0.315093170 C31 C 0.332825030 0.086297820 0.334657440 C32 C 0.897661070 0.287111940 0.501237770 C33 C 1.003089420 0.245198270 0.526905010 C34 C 1.170157760 0.323248480 0.479225440 C35 C 0.899928370 0.692855400 0.252986920 C36 C 1.005825100 0.734543080 0.227522610 C37 C 1.172020070 0.656184750 0.275525830 H1 H 1.204542850 0.434976070 0.410896680 H2 H 0.712004500 0.371401060 0.449638890 H3 H 1.205158150 0.544444640 0.343924870 H4 H 0.713332800 0.608953590 0.304230030 H5 H 0.299094280 0.357639290 0.362796340 H6 H 0.791258840 0.201595660 0.347060890 H7 H 0.299131550 0.623462510 0.390373730 H8 H 0.791334880 0.778708620 0.406919010 H9 H 0.224494890 0.112972180 0.337322310 H10 H 0.710200440 -0.039150510 0.321986120 H11 H 0.710334100 1.019601860 0.431849780 H12 H 0.224592700 0.868266370 0.415712010 H13 H 0.287996080 1.097808860 0.439594370 H14 H 0.287842770 -0.116674800 0.313544680 H15 H 1.217446960 0.739727370 0.224414740 H16 H 1.280291590 0.645129290 0.282327680 H17 H 0.794918160 0.708072440 0.243628620 H18 H 1.214653050 0.239567950 0.530418220 H19 H 1.278551570 0.334086720 0.472632310 H20 H 0.792482610 0.272098920 0.510393490 N1 N 0.363844640 -0.046393830 0.320911260 N2 N 0.363980900 1.027407040 0.432351490 N3 N 1.138819460 0.268623470 0.512621660 N4 N 1.141290640 0.710858260 0.242068590 O1 O 0.511684030 1.207781250 0.451203760 O2 O 0.511503640 -0.227021110 0.302313260 O3 O 0.990721680 0.194425050 0.557955270 O4 O 0.994027640 0.785314900 0.196449140 #END data_SH1_00781 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.1034 _cell_length_b 12.7017 _cell_length_c 16.058 _cell_angle_alpha 90.0 _cell_angle_beta 96.1549 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097993110 0.217966670 0.527795210 C2 C 0.122361770 0.294323630 0.481841780 C3 C 0.128491300 0.391065800 0.528693700 C4 C 0.149570770 0.470297300 0.498856500 C5 C 0.165444470 0.456884340 0.421311000 C6 C 0.159396290 0.359732200 0.373813480 C7 C 0.136981710 0.278673940 0.407965300 C8 C 0.090862570 0.281437630 0.605882700 C9 C 0.109205510 0.383172860 0.604650810 C10 C 0.106457320 0.452649310 0.668664050 C11 C 0.085407330 0.424113420 0.736561580 C12 C 0.066869780 0.321857710 0.738225670 C13 C 0.070621670 0.251523690 0.669281570 C14 C 0.060987400 0.184081740 0.475136120 C15 C 0.059770150 0.070874560 0.466477550 C16 C 0.029130140 0.023784320 0.421691040 C17 C -0.001577130 0.087007780 0.383641130 C18 C -0.000550580 0.200992720 0.392093630 C19 C 0.032370710 0.246742790 0.439904890 C20 C 0.117769050 0.112020060 0.548307860 C21 C 0.094540170 0.026748720 0.511280530 C22 C 0.106861330 -0.074864470 0.521848180 C23 C 0.142733010 -0.096132770 0.569566920 C24 C 0.166265890 -0.010712450 0.607021200 C25 C 0.151993650 0.094925660 0.594048990 C26 C 0.200963620 -0.032175250 0.653111020 C27 C 0.215640120 -0.136768160 0.666692490 C28 C 0.156602700 -0.197423830 0.582250390 C29 C -0.030441630 0.261492420 0.354997730 C30 C -0.063432800 0.217389340 0.307184580 C31 C -0.033279640 0.043541890 0.337646530 C32 C 0.174893440 0.347556560 0.298776740 C33 C 0.197271990 0.427325740 0.263795970 C34 C 0.186998670 0.534443960 0.388171540 C35 C 0.046555350 0.295003500 0.804284380 C36 C 0.042505440 0.363940830 0.873435740 C37 C 0.081693570 0.491321300 0.802964210 H1 H 0.154591360 0.543720110 0.532847620 H2 H 0.132175250 0.205683540 0.373407730 H3 H 0.119970720 0.529542650 0.669225480 H4 H 0.056987070 0.174930440 0.669454460 H5 H 0.027525370 -0.061085850 0.414248940 H6 H 0.033634130 0.331625970 0.446872710 H7 H 0.089952330 -0.140311280 0.494685980 H8 H 0.169154730 0.159624060 0.621521780 H9 H -0.036428020 -0.040609730 0.328147810 H10 H -0.029960790 0.346390200 0.360912250 H11 H 0.218698840 0.030825560 0.681250960 H12 H 0.140972910 -0.265729380 0.556652110 H13 H 0.200392530 -0.289568780 0.636376880 H14 H -0.084862560 0.072418160 0.268954320 H15 H 0.059145300 0.512134260 0.914391190 H16 H 0.094553170 0.568969380 0.806845890 H17 H 0.032650530 0.219097100 0.806130220 H18 H 0.217336000 0.576920500 0.291272500 H19 H 0.192933600 0.609256140 0.419329460 H20 H 0.170564440 0.275561990 0.262935930 N1 N -0.061752120 0.104923430 0.302541230 N2 N 0.190453470 -0.215129450 0.627413360 N3 N 0.201583260 0.519689760 0.315077340 N4 N 0.061721870 0.462404530 0.866016280 O1 O 0.245644410 -0.165011790 0.705945120 O2 O -0.091338660 0.262637530 0.271834820 O3 O 0.212279110 0.425402990 0.198583390 O4 O 0.025398200 0.348866350 0.934728950 #END data_SH1_00782 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.2021 _cell_length_b 13.1419 _cell_length_c 23.13 _cell_angle_alpha 90.0 _cell_angle_beta 49.6519 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176797050 0.653753550 0.113571080 C2 C 0.209542730 0.567176310 0.057837250 C3 C 0.292092160 0.601478450 -0.019349570 C4 C 0.333037870 0.536106020 -0.078296030 C5 C 0.293811670 0.434001040 -0.063144730 C6 C 0.210741380 0.398936770 0.014396080 C7 C 0.170277910 0.470776440 0.074472040 C8 C 0.249457250 0.741148130 0.059968570 C9 C 0.316538520 0.708005090 -0.018044560 C10 C 0.387690830 0.774251140 -0.075377420 C11 C 0.395280070 0.876113670 -0.057723470 C12 C 0.328021200 0.910010880 0.020662390 C13 C 0.254362830 0.837283460 0.078964840 C14 C 0.055668740 0.679185900 0.165981490 C15 C 0.007377400 0.668529030 0.244456270 C16 C -0.100446010 0.687626180 0.300885750 C17 C -0.164851610 0.718097700 0.281833260 C18 C -0.116802780 0.728989040 0.202975250 C19 C -0.002875440 0.707963840 0.145664540 C20 C 0.192523210 0.627475770 0.170497320 C21 C 0.091177190 0.636861470 0.247221600 C22 C 0.086891630 0.616827540 0.307069850 C23 C 0.182931980 0.586641360 0.293315230 C24 C 0.285223830 0.577035580 0.216248560 C25 C 0.285430550 0.599017670 0.155182040 C26 C 0.377759200 0.547734970 0.203556130 C27 C 0.379136300 0.525537300 0.263589340 C28 C 0.183265670 0.565412880 0.351724390 C29 C -0.179903030 0.758549980 0.185142170 C30 C -0.293389450 0.779791330 0.241381840 C31 C -0.274319580 0.738414170 0.336616050 C32 C 0.173307800 0.299897820 0.028443490 C33 C 0.212586760 0.227325740 -0.030589810 C34 C 0.332345280 0.364632660 -0.120597940 C35 C 0.336016030 1.008825300 0.037138370 C36 C 0.408825370 1.082271360 -0.020104240 C37 C 0.465859030 0.946336170 -0.113464340 H1 H 0.395075590 0.559992990 -0.136778890 H2 H 0.108313170 0.445971490 0.132656320 H3 H 0.438977090 0.751244400 -0.134435060 H4 H 0.203560110 0.861206730 0.137747000 H5 H -0.138668820 0.680173070 0.360264750 H6 H 0.034351670 0.715677170 0.086547710 H7 H 0.011784390 0.623313320 0.365230870 H8 H 0.360985920 0.592269370 0.097332150 H9 H -0.316745580 0.732247880 0.396719900 H10 H -0.144936120 0.766889700 0.126630170 H11 H 0.454304890 0.540352930 0.146417770 H12 H 0.110746630 0.570599660 0.410834520 H13 H 0.274316410 0.521745290 0.380255810 H14 H -0.413072780 0.781675200 0.357557880 H15 H 0.523224600 1.092601700 -0.136410870 H16 H 0.518933550 0.927657840 -0.173305920 H17 H 0.286326590 1.034825090 0.095287660 H18 H 0.322651370 0.218748850 -0.147129440 H19 H 0.394199550 0.384206290 -0.179970320 H20 H 0.111500300 0.273029340 0.085944440 N1 N -0.332943210 0.766955420 0.317059880 N2 N 0.274818980 0.537157590 0.337128230 N3 N 0.293962810 0.269048100 -0.104694110 N4 N 0.471310310 1.041666680 -0.095217410 O1 O 0.455323310 0.499203220 0.259245350 O2 O -0.356758270 0.806216150 0.232429190 O3 O 0.185808840 0.138571420 -0.025029180 O4 O 0.422771150 1.170923860 -0.012369150 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.7999 _cell_length_b 25.684 _cell_length_c 13.1635 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.530907770 0.882103490 0.150939770 C2 C 0.508928420 0.880369320 0.040874410 C3 C 0.532764030 0.923477800 -0.016294520 C4 C 0.518733260 0.929376170 -0.116520860 C5 C 0.480476470 0.892770820 -0.164214590 C6 C 0.456321050 0.849285310 -0.107157570 C7 C 0.472461910 0.844810880 -0.001790420 C8 C 0.569834710 0.930803130 0.150512600 C9 C 0.570062080 0.954358200 0.050838510 C10 C 0.602116640 0.998409480 0.033558910 C11 C 0.635281780 1.020926790 0.114407960 C12 C 0.635262480 0.997435210 0.214926440 C13 C 0.600772640 0.951058910 0.229187560 C14 C 0.481215930 0.884629440 0.229314130 C15 C 0.485150120 0.841194900 0.298730920 C16 C 0.444945880 0.835894290 0.374970080 C17 C 0.399175350 0.873452190 0.385540670 C18 C 0.394941760 0.917271110 0.315961870 C19 C 0.438373740 0.921082330 0.236932860 C20 C 0.563649210 0.832601210 0.183039550 C21 C 0.535625610 0.809335060 0.270393260 C22 C 0.557785860 0.764667470 0.311619050 C23 C 0.608654000 0.741214280 0.267919530 C24 C 0.637093690 0.764410040 0.179999860 C25 C 0.612032670 0.811470170 0.139444950 C26 C 0.686333770 0.741375600 0.138257650 C27 C 0.711899350 0.694547980 0.177551420 C28 C 0.632935680 0.696010540 0.306512840 C29 C 0.350444050 0.953427460 0.326875750 C30 C 0.306828170 0.950283220 0.405029980 C31 C 0.357328220 0.870013860 0.461295010 C32 C 0.419305530 0.814058670 -0.154076720 C33 C 0.402745030 0.817872390 -0.258837280 C34 C 0.464804290 0.896854300 -0.265392170 C35 C 0.667539130 1.019554670 0.292695710 C36 C 0.702118740 1.065690710 0.279954800 C37 C 0.668492880 1.065471470 0.101201140 H1 H 0.536052170 0.961418140 -0.161135670 H2 H 0.454870090 0.812623980 0.041953310 H3 H 0.603023150 1.016855620 -0.040609800 H4 H 0.600228950 0.933001600 0.303643130 H5 H 0.446931190 0.803623970 0.428097630 H6 H 0.435908510 0.953500190 0.184331450 H7 H 0.537554110 0.746420900 0.377218940 H8 H 0.632659230 0.829322480 0.073898950 H9 H 0.357139900 0.838678640 0.516423060 H10 H 0.346901020 0.986186400 0.275500480 H11 H 0.707834040 0.758322420 0.072817490 H12 H 0.614617330 0.676110210 0.371804250 H13 H 0.698297850 0.641677620 0.292619190 H14 H 0.284285320 0.903084430 0.525162250 H15 H 0.723470990 1.118444400 0.168263990 H16 H 0.671035550 1.085532370 0.028911800 H17 H 0.667824990 1.002379870 0.367791170 H18 H 0.417479490 0.865145090 -0.382445170 H19 H 0.480741320 0.928003140 -0.313574800 H20 H 0.401089880 0.781555350 -0.112301190 N1 N 0.314754710 0.905910890 0.469452520 N2 N 0.680812200 0.674793230 0.263861100 N3 N 0.428724460 0.861852870 -0.308293230 N4 N 0.699274120 1.085805690 0.178615870 O1 O 0.754957270 0.670868590 0.147228570 O2 O 0.265829310 0.979671260 0.421910010 O3 O 0.370647970 0.789305930 -0.308019660 O4 O 0.732144940 1.088548410 0.342573710 #END data_SH1_00784 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.2715 _cell_length_b 8.8111 _cell_length_c 31.556 _cell_angle_alpha 90.0 _cell_angle_beta 48.64 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.884965710 0.732712440 0.632776560 C2 C 0.816445700 0.610628600 0.677754230 C3 C 0.778864590 0.661532730 0.732040350 C4 C 0.716136720 0.569772640 0.778250030 C5 C 0.688079830 0.423709910 0.772542390 C6 C 0.725605380 0.371713820 0.718039180 C7 C 0.791465750 0.472681570 0.670674560 C8 C 0.882497990 0.858750560 0.667175430 C9 C 0.819304820 0.813469940 0.725563540 C10 C 0.806540760 0.909438940 0.763770360 C11 C 0.855907800 1.054305380 0.745660170 C12 C 0.919625050 1.100651300 0.686962070 C13 C 0.930620550 0.995400290 0.648386120 C14 C 0.994249840 0.676658320 0.583169730 C15 C 1.015998490 0.694739240 0.530682700 C16 C 1.109567690 0.651693740 0.480972180 C17 C 1.185458010 0.588948230 0.481249420 C18 C 1.164117350 0.570420610 0.533913850 C19 C 1.064367880 0.617514070 0.585125330 C20 C 0.846649870 0.784784950 0.603009530 C21 C 0.925616580 0.760943800 0.542831400 C22 C 0.907512460 0.799693580 0.508130220 C23 C 0.810338960 0.863679650 0.531668010 C24 C 0.730495100 0.888008490 0.592195310 C25 C 0.753418010 0.845292920 0.626919490 C26 C 0.636647700 0.950037050 0.614557000 C27 C 0.612422690 0.993231230 0.580679880 C28 C 0.787842170 0.904934250 0.498542600 C29 C 1.238158380 0.509540920 0.533711430 C30 C 1.337838300 0.462022940 0.483181340 C31 C 1.281417550 0.543511280 0.432203200 C32 C 0.697976170 0.230042150 0.712973000 C33 C 0.632527310 0.127997620 0.759617680 C34 C 0.624850060 0.326198000 0.817873330 C35 C 0.967084810 1.241208280 0.669866740 C36 C 0.957049660 1.347454380 0.707635200 C37 C 0.845660320 1.155905500 0.782504120 H1 H 0.686881460 0.605340400 0.819490550 H2 H 0.820179080 0.435820290 0.629699520 H3 H 0.759474960 0.878134450 0.807863520 H4 H 0.977849640 1.028016170 0.604445140 H5 H 1.127814720 0.664078710 0.440982140 H6 H 1.047077490 0.604538770 0.624804220 H7 H 0.965541420 0.782938270 0.462793370 H8 H 0.694801420 0.862626210 0.672151780 H9 H 1.303876630 0.553193710 0.391112380 H10 H 1.223058430 0.495277180 0.572675210 H11 H 0.576697460 0.968613010 0.659548420 H12 H 0.842747130 0.890819840 0.453091090 H13 H 0.679942720 0.994744380 0.497244680 H14 H 1.421423360 0.451860890 0.397586350 H15 H 0.885060120 1.365146930 0.791579820 H16 H 0.799700870 1.130783560 0.826940690 H17 H 1.014670120 1.276806510 0.626278120 H18 H 0.553356680 0.118726680 0.844713250 H19 H 0.593410680 0.355636590 0.859984010 H20 H 0.725479100 0.190251630 0.672601090 N1 N 1.351337170 0.484850540 0.433712850 N2 N 0.695762160 0.964871140 0.521825110 N3 N 0.599711640 0.189411740 0.811279950 N4 N 0.892979080 1.291448500 0.764303400 O1 O 0.532838730 1.048582990 0.595622590 O2 O 1.408784660 0.407141660 0.477892460 O3 O 0.603179820 0.001223710 0.760183330 O4 O 0.995040430 1.473727640 0.697415350 #END data_SH1_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.8928 _cell_length_b 13.319 _cell_length_c 27.753 _cell_angle_alpha 90.0 _cell_angle_beta 36.2469 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188428880 1.088887500 0.900428950 C2 C 0.165767370 1.175580240 0.957555050 C3 C 0.116297560 1.143821180 1.041553650 C4 C 0.089255330 1.209725100 1.102802120 C5 C 0.110146280 1.309867280 1.083293020 C6 C 0.159915080 1.342365020 0.998890120 C7 C 0.186866820 1.270058340 0.936633350 C8 C 0.146617680 1.004243090 0.960775200 C9 C 0.104573690 1.038903920 1.043525580 C10 C 0.063047830 0.975175640 1.107209230 C11 C 0.061497090 0.874423960 1.091471790 C12 C 0.103671820 0.839011470 1.008344910 C13 C 0.146525580 0.909102040 0.943414320 C14 C 0.191083700 1.113889030 0.843454650 C15 C 0.248318950 1.102399710 0.759395960 C16 C 0.260222010 1.121021050 0.698264470 C17 C 0.215856530 1.151797000 0.717957800 C18 C 0.158148900 1.163512320 0.802422700 C19 C 0.147831160 1.142984230 0.864550050 C20 C 0.250253820 1.061858090 0.839929870 C21 C 0.284551390 1.070542910 0.757237360 C22 C 0.341223790 1.049806340 0.693436520 C23 C 0.366238220 1.019607290 0.708992780 C24 C 0.331984610 1.010700150 0.792059030 C25 C 0.272488350 1.033378480 0.857119870 C26 C 0.356635410 0.981405770 0.806450350 C27 C 0.415759150 0.958537410 0.742505000 C28 C 0.423359780 0.997727340 0.646767870 C29 C 0.115493990 1.193347460 0.820829380 C30 C 0.124945060 1.214120140 0.759846980 C31 C 0.225490430 1.171618230 0.658565830 C32 C 0.179793460 1.439523530 0.980663710 C33 C 0.153540050 1.512527140 1.041777180 C34 C 0.084448230 1.379673940 1.142810700 C35 C 0.101787410 0.741286560 0.993776440 C36 C 0.059472550 0.670462520 1.057591280 C37 C 0.020441990 0.806739620 1.153571280 H1 H 0.052019410 1.187733120 1.166379520 H2 H 0.224036930 1.292957150 0.873347760 H3 H 0.030975840 0.999362430 1.169919080 H4 H 0.178327000 0.884021830 0.881029360 H5 H 0.302857560 1.112950700 0.634644380 H6 H 0.105054800 1.151330960 0.927881220 H7 H 0.367910840 1.055757940 0.630767410 H8 H 0.246281480 1.027134660 0.919462090 H9 H 0.267149130 1.164815450 0.594134290 H10 H 0.072399790 1.202285710 0.883495400 H11 H 0.331521840 0.974544300 0.868043450 H12 H 0.452010280 1.002380580 0.583111690 H13 H 0.487640050 0.953634800 0.617225740 H14 H 0.190387910 1.214819300 0.634952140 H15 H -0.010222790 0.663332530 1.182852070 H16 H -0.012602590 0.826692200 1.217260100 H17 H 0.132973770 0.714176190 0.932137130 H18 H 0.085925710 1.524016760 1.166689530 H19 H 0.047194820 1.361951100 1.207207020 H20 H 0.216802430 1.464473480 0.918046730 N1 N 0.182946580 1.200451750 0.678850210 N2 N 0.445760560 0.969505010 0.663178120 N3 N 0.105015880 1.473380250 1.122699670 N4 N 0.020009230 0.712397920 1.136990180 O1 O 0.442013050 0.932147000 0.747848410 O2 O 0.090852030 1.240767090 0.768789400 O3 O 0.167217940 1.599775880 1.032992960 O4 O 0.053630540 0.582976310 1.052090070 #END data_SH1_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 33.3428 _cell_length_b 9.2933 _cell_length_c 25.4521 _cell_angle_alpha 90.0 _cell_angle_beta 81.1702 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381499140 0.954050200 0.548160690 C2 C 0.420519600 0.864479360 0.543482660 C3 C 0.446871280 0.897808120 0.494471800 C4 C 0.483436360 0.829798080 0.482297800 C5 C 0.495385920 0.725898210 0.518220640 C6 C 0.469022560 0.691804970 0.567623730 C7 C 0.430821900 0.766453810 0.578594330 C8 C 0.388383700 1.042072970 0.496590010 C9 C 0.427194690 1.006561440 0.465759470 C10 C 0.439448480 1.072926020 0.418111240 C11 C 0.413723280 1.177275130 0.399062410 C12 C 0.374619720 1.213563090 0.429875770 C13 C 0.363119830 1.140590150 0.479806750 C14 C 0.342853460 0.862179860 0.554177470 C15 C 0.316368570 0.899143650 0.602686870 C16 C 0.280089380 0.829851660 0.615874890 C17 C 0.268567150 0.721038240 0.581499290 C18 C 0.295067000 0.683271300 0.532608680 C19 C 0.332957430 0.759435030 0.520530230 C20 C 0.374246440 1.047456630 0.598402510 C21 C 0.335592190 1.012591420 0.629768480 C22 C 0.323064960 1.083468640 0.676419780 C23 C 0.348353670 1.191854370 0.693906030 C24 C 0.387296260 1.227524100 0.662545770 C25 C 0.399092950 1.149749890 0.613703600 C26 C 0.411557260 1.332661380 0.679846900 C27 C 0.400334730 1.411186410 0.728334510 C28 C 0.337197440 1.266935660 0.740783220 C29 C 0.283616270 0.577733370 0.499594520 C30 C 0.246037870 0.500773080 0.510949080 C31 C 0.232212130 0.647499330 0.592873340 C32 C 0.480885110 0.590995860 0.602133610 C33 C 0.518777400 0.515615230 0.591898470 C34 C 0.532037800 0.653825120 0.507911890 C35 C 0.349939140 1.314787190 0.411065380 C36 C 0.360863190 1.388512670 0.361478800 C37 C 0.424592420 1.247731530 0.351133010 H1 H 0.503779960 0.852902780 0.445743160 H2 H 0.410770010 0.742416740 0.615250440 H3 H 0.468455470 1.048171830 0.394197550 H4 H 0.334063900 1.166269650 0.503325990 H5 H 0.259653710 0.855610620 0.652082570 H6 H 0.353109980 0.732699000 0.484240070 H7 H 0.294168160 1.059292690 0.700706790 H8 H 0.428032520 1.174920260 0.589794290 H9 H 0.210643860 0.668678370 0.628410910 H10 H 0.303115790 0.548817250 0.463112370 H11 H 0.440596540 1.360030780 0.656805840 H12 H 0.308730150 1.247361620 0.766601180 H13 H 0.353182160 1.422798460 0.790663190 H14 H 0.195462790 0.492301340 0.568455510 H15 H 0.407994550 1.396508060 0.299033130 H16 H 0.453150790 1.227361860 0.325621950 H17 H 0.320777440 1.342577350 0.433688230 H18 H 0.569402180 0.504312780 0.534548740 H19 H 0.553530720 0.672510110 0.472091360 H20 H 0.461491150 0.564834050 0.639008300 N1 N 0.222149030 0.545628430 0.559808900 N2 N 0.361593550 1.368350710 0.756268920 N3 N 0.542498820 0.556588330 0.542420960 N4 N 0.399791620 1.345440120 0.334191140 O1 O 0.419135820 1.505549810 0.747470330 O2 O 0.232821210 0.406215100 0.484975410 O3 O 0.532369140 0.425130250 0.619224590 O4 O 0.341687510 1.479162040 0.340990910 #END data_SH1_00787 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7292 _cell_length_b 19.2931 _cell_length_c 14.3778 _cell_angle_alpha 90.0 _cell_angle_beta 118.3581 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640674480 0.426853300 0.271384190 C2 C 0.539406370 0.395333800 0.176989140 C3 C 0.546518150 0.405690990 0.080869640 C4 C 0.464439040 0.381533270 -0.013088690 C5 C 0.371890270 0.346105890 -0.015629790 C6 C 0.364171300 0.335487260 0.080795560 C7 C 0.452814610 0.361929080 0.177726600 C8 C 0.706362530 0.456313440 0.218901860 C9 C 0.648754360 0.443026720 0.106534910 C10 C 0.692996090 0.464997190 0.044289450 C11 C 0.796212040 0.501050220 0.090897680 C12 C 0.854664030 0.514609590 0.203935040 C13 C 0.804542150 0.490395420 0.266027830 C14 C 0.610591250 0.481632310 0.330790350 C15 C 0.654352130 0.462232540 0.440462080 C16 C 0.637031340 0.503987630 0.507940120 C17 C 0.575605290 0.566719950 0.469459230 C18 C 0.531316780 0.586582580 0.359178670 C19 C 0.551849670 0.540801300 0.291333270 C20 C 0.706321050 0.374117530 0.358851870 C21 C 0.712967420 0.396396190 0.457644500 C22 C 0.768067260 0.356804610 0.546354500 C23 C 0.818853140 0.293469950 0.540772270 C24 C 0.812508330 0.270716970 0.441616050 C25 C 0.753517370 0.314296750 0.350454030 C26 C 0.861973200 0.209285740 0.437071790 C27 C 0.921014160 0.165234660 0.526935860 C28 C 0.875625580 0.251377490 0.628048630 C29 C 0.471948320 0.647450580 0.322723410 C30 C 0.450665880 0.693658380 0.389036470 C31 C 0.555608820 0.610918730 0.534225890 C32 C 0.274176730 0.301115440 0.077455830 C33 C 0.185176030 0.274442100 -0.018238170 C34 C 0.286478670 0.320587220 -0.108478970 C35 C 0.954582350 0.549565470 0.248276360 C36 C 1.005741030 0.574055550 0.187769810 C37 C 0.844782480 0.524447980 0.031685840 H1 H 0.467816880 0.388644660 -0.086388680 H2 H 0.448466880 0.354485630 0.250420520 H3 H 0.651377860 0.455667500 -0.040306820 H4 H 0.846942150 0.500041760 0.350458710 H5 H 0.669016700 0.490588070 0.590661750 H6 H 0.519446580 0.554767180 0.208846420 H7 H 0.774252450 0.372383510 0.621512120 H8 H 0.747942730 0.298160340 0.275833240 H9 H 0.585497880 0.600207950 0.617377060 H10 H 0.438635070 0.662714220 0.240790800 H11 H 0.857738120 0.191878050 0.363665380 H12 H 0.884450860 0.264300020 0.705025180 H13 H 0.964000750 0.161542270 0.684831690 H14 H 0.483299120 0.701672240 0.543894910 H15 H 0.976925590 0.575183540 0.033650400 H16 H 0.807030240 0.516623440 -0.052995630 H17 H 0.998759360 0.559923540 0.332322800 H18 H 0.138217230 0.268941680 -0.176914060 H19 H 0.285439860 0.326168150 -0.183943240 H20 H 0.267627490 0.292936030 0.148766950 N1 N 0.497557430 0.669607800 0.495894110 N2 N 0.922590300 0.192057230 0.620508150 N3 N 0.200406390 0.287462670 -0.108545550 N4 N 0.941961370 0.558221070 0.077627410 O1 O 0.967649020 0.110281060 0.532312180 O2 O 0.399697280 0.748357560 0.365796460 O3 O 0.102194940 0.243485510 -0.030682780 O4 O 1.093033560 0.605269760 0.218071710 #END data_SH1_00788 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.9924 _cell_length_b 20.4026 _cell_length_c 29.259 _cell_angle_alpha 90.0 _cell_angle_beta 53.891 _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 0.145129800 0.939136310 0.082548740 C2 C 0.174559840 0.903156650 0.116380340 C3 C 0.115051390 0.845434980 0.142979210 C4 C 0.129141710 0.806043610 0.175323890 C5 C 0.202827300 0.822262430 0.182638690 C6 C 0.263003810 0.880278150 0.155995240 C7 C 0.245257470 0.920153410 0.122340830 C8 C 0.062466210 0.895798560 0.092671210 C9 C 0.046417070 0.840926820 0.128458340 C10 C -0.024291230 0.795964850 0.142859570 C11 C -0.082012490 0.803549500 0.122363010 C12 C -0.066274510 0.858653290 0.086327130 C13 C 0.009110510 0.904654300 0.072391880 C14 C 0.114122070 1.010384170 0.101387490 C15 C 0.174284580 1.054432280 0.054372990 C16 C 0.159004450 1.120509430 0.061885130 C17 C 0.083417340 1.145646080 0.116332590 C18 C 0.022572270 1.101608420 0.163847120 C19 C 0.041639990 1.032418410 0.153719100 C20 C 0.229395080 0.947202640 0.019753430 C21 C 0.244872690 1.015744270 0.004386010 C22 C 0.316812510 1.034021290 -0.049864660 C23 C 0.376399100 0.985084060 -0.091127170 C24 C 0.361245750 0.916004400 -0.075970150 C25 C 0.284493290 0.899316950 -0.018260180 C26 C 0.419374000 0.869004540 -0.116257370 C27 C 0.496100350 0.884665350 -0.173884160 C28 C 0.450243750 1.000794760 -0.146626280 C29 C -0.050439500 1.126462450 0.216402040 C30 C -0.070495930 1.195153450 0.227294990 C31 C 0.064728590 1.212051170 0.126333780 C32 C 0.334158950 0.895543800 0.163357380 C33 C 0.352881770 0.856464050 0.196690360 C34 C 0.220229800 0.784163350 0.214912840 C35 C -0.122577850 0.865536550 0.066701480 C36 C -0.197920570 0.820268350 0.080116670 C37 C -0.154539360 0.759538630 0.135600780 H1 H 0.085420320 0.762417160 0.195754090 H2 H 0.289435480 0.963607170 0.102147540 H3 H -0.037794460 0.754318330 0.169676600 H4 H 0.021883620 0.946055350 0.045566980 H5 H 0.203183920 1.154630570 0.027262010 H6 H -0.002999270 0.998836580 0.188656750 H7 H 0.329921530 1.085170710 -0.062485270 H8 H 0.272124260 0.848041950 -0.006187450 H9 H 0.106447220 1.248348000 0.093400190 H10 H -0.096140530 1.094109670 0.252044620 H11 H 0.408705330 0.817455940 -0.105418260 H12 H 0.466627730 1.050983420 -0.161608670 H13 H 0.559123210 0.965691910 -0.225111230 H14 H -0.020038910 1.283045450 0.184934260 H15 H -0.260703930 0.735414030 0.125635010 H16 H -0.171240170 0.717106760 0.162170960 H17 H -0.111458200 0.906370900 0.039856970 H18 H 0.302281060 0.772407530 0.244784860 H19 H 0.178884880 0.740112200 0.236267420 H20 H 0.379348050 0.938608840 0.143711910 N1 N -0.006865880 1.234330000 0.177989910 N2 N 0.505189020 0.953739810 -0.184555640 N3 N 0.290035820 0.800596350 0.221070760 N4 N -0.207723220 0.767883790 0.115718550 O1 O 0.551653520 0.847627610 -0.212835900 O2 O -0.132516490 1.222544920 0.271592300 O3 O 0.413263150 0.865046140 0.206117000 O4 O -0.251834120 0.821337880 0.065353160 #END data_SH1_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 9.449 _cell_length_b 24.3665 _cell_length_c 19.491 _cell_angle_alpha 90.0 _cell_angle_beta 62.0666 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.014441950 0.518789200 0.250113400 C2 C -0.130587790 0.557233300 0.287894600 C3 C -0.142786590 0.580004070 0.358909630 C4 C -0.264138320 0.615485010 0.402046420 C5 C -0.378445010 0.629854200 0.376552710 C6 C -0.366924920 0.607100090 0.305137270 C7 C -0.236855360 0.569912740 0.261802440 C8 C 0.083743350 0.522039110 0.307136590 C9 C -0.011538630 0.558456460 0.370689640 C10 C 0.029277900 0.567315270 0.428378870 C11 C 0.166292500 0.540430580 0.425432440 C12 C 0.262757410 0.503721140 0.361648320 C13 C 0.214677990 0.495767730 0.302337430 C14 C -0.029742950 0.460246460 0.238302590 C15 C 0.055748960 0.445282840 0.157209480 C16 C 0.033913500 0.394595910 0.133725070 C17 C -0.073596620 0.356641660 0.189688660 C18 C -0.160044820 0.371414870 0.271407300 C19 C -0.132840890 0.425311200 0.293149920 C20 C 0.134336760 0.535648110 0.167111870 C21 C 0.156216380 0.491454580 0.113616360 C22 C 0.258512610 0.497816060 0.036267380 C23 C 0.343345130 0.548271780 0.008756390 C24 C 0.321932550 0.592931360 0.062256030 C25 C 0.212819060 0.584160220 0.143167770 C26 C 0.404660290 0.641631350 0.035002890 C27 C 0.513720730 0.651119980 -0.045294640 C28 C 0.448308750 0.556954040 -0.068889420 C29 C -0.263876940 0.334348690 0.325132970 C30 C -0.292504300 0.280540200 0.304599060 C31 C -0.100235470 0.304810100 0.169177170 C32 C -0.478268730 0.621281990 0.280975030 C33 C -0.608509250 0.658212950 0.323319740 C34 C -0.503653930 0.665548190 0.417916200 C35 C 0.395227060 0.477892930 0.359349840 C36 C 0.444925690 0.485297480 0.417830840 C37 C 0.213090010 0.547893890 0.482225000 H1 H -0.275955390 0.633153100 0.455598510 H2 H -0.226360510 0.552543440 0.208394890 H3 H -0.040301420 0.594473090 0.476741730 H4 H 0.285181440 0.468533090 0.254325330 H5 H 0.096679830 0.382356100 0.073165340 H6 H -0.196280950 0.437048180 0.353834180 H7 H 0.277056920 0.465253640 -0.005103750 H8 H 0.195354770 0.617008470 0.183915650 H9 H -0.040953010 0.290376930 0.109660660 H10 H -0.328794720 0.344933830 0.386095520 H11 H 0.389586420 0.675128340 0.074331950 H12 H 0.471494800 0.525946010 -0.112754650 H13 H 0.603144670 0.610846500 -0.150126710 H14 H -0.220848550 0.232059430 0.207511800 H15 H 0.375931550 0.527776250 0.519829280 H16 H 0.148241020 0.574492060 0.531795630 H17 H 0.467831730 0.450491720 0.312136290 H18 H -0.700794970 0.704517980 0.423227380 H19 H -0.521370580 0.684409640 0.471715500 H20 H -0.470781610 0.604580950 0.227910230 N1 N -0.202053810 0.269939390 0.223055090 N2 N 0.526506700 0.604841230 -0.093149570 N3 N -0.609462790 0.678338650 0.392563030 N4 N 0.342541600 0.522076600 0.477969890 O1 O 0.592762770 0.692105750 -0.075834130 O2 O -0.380764060 0.244627340 0.346666220 O3 O -0.713214370 0.673615050 0.307751930 O4 O 0.558816560 0.464819710 0.421875260 #END data_SH1_00790 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.7153 _cell_length_b 31.5384 _cell_length_c 15.4783 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.477273780 0.289679560 0.598891520 C2 C 0.489207370 0.326703640 0.540848080 C3 C 0.529454320 0.331310830 0.541829350 C4 C 0.546104520 0.362544080 0.494266300 C5 C 0.523532650 0.390509020 0.443759800 C6 C 0.483008450 0.386062290 0.442452690 C7 C 0.466842160 0.352648830 0.493673210 C8 C 0.515002030 0.273640270 0.633119210 C9 C 0.545249520 0.298816670 0.598325360 C10 C 0.581415170 0.289900400 0.620564060 C11 C 0.589085820 0.255643040 0.678224800 C12 C 0.558785400 0.230166380 0.713499780 C13 C 0.521182570 0.240859730 0.688062000 C14 C 0.450056390 0.302801640 0.670718470 C15 C 0.415726490 0.278768690 0.664357430 C16 C 0.387511030 0.285483150 0.722345680 C17 C 0.392171640 0.316306360 0.789056660 C18 C 0.426647050 0.340612190 0.795863080 C19 C 0.455515030 0.332344280 0.733178360 C20 C 0.454825930 0.255576760 0.550858980 C21 C 0.418646430 0.249852320 0.590961370 C22 C 0.394037300 0.220839220 0.558262130 C23 C 0.404283970 0.196301560 0.484427850 C24 C 0.440649080 0.201889020 0.443725760 C25 C 0.465559970 0.232857200 0.480666500 C26 C 0.450291560 0.177964970 0.372236280 C27 C 0.425877320 0.147003870 0.334562010 C28 C 0.380481650 0.166508270 0.448634130 C29 C 0.430874470 0.370385560 0.860720900 C30 C 0.402463280 0.379054980 0.923672980 C31 C 0.364551180 0.324392970 0.849468490 C32 C 0.461407430 0.413317410 0.393324810 C33 C 0.476988240 0.446751870 0.341951800 C34 C 0.538890590 0.422666160 0.394426300 C35 C 0.566521600 0.197057260 0.769286460 C36 C 0.603754540 0.185941650 0.795340010 C37 C 0.625141800 0.245214490 0.702915170 H1 H 0.576275230 0.366671700 0.493900690 H2 H 0.436666220 0.348854140 0.493483910 H3 H 0.604633790 0.308328300 0.595322550 H4 H 0.498229490 0.222209000 0.713727660 H5 H 0.361452910 0.267851740 0.718968880 H6 H 0.481416920 0.350171290 0.737241520 H7 H 0.366694320 0.215935710 0.587191160 H8 H 0.492799530 0.237452600 0.451174210 H9 H 0.337995830 0.307770910 0.849255170 H10 H 0.456422870 0.388643550 0.866362610 H11 H 0.477286950 0.181876570 0.341454350 H12 H 0.352875500 0.160274560 0.474765270 H13 H 0.373240100 0.122124360 0.353344940 H14 H 0.349315870 0.359292170 0.955513880 H15 H 0.658036820 0.205404530 0.775003330 H16 H 0.649380410 0.262488810 0.679789960 H17 H 0.544174980 0.177899650 0.795905360 H18 H 0.528467950 0.471981130 0.311585650 H19 H 0.568800920 0.428271450 0.391586760 H20 H 0.431223420 0.410280930 0.391896660 N1 N 0.369696950 0.353573200 0.911540040 N2 N 0.390852760 0.143874520 0.379141070 N3 N 0.516980260 0.448513690 0.347530290 N4 N 0.631539850 0.212815430 0.757255680 O1 O 0.431325810 0.124204130 0.271988250 O2 O 0.403053100 0.404408680 0.983344880 O3 O 0.460815030 0.472539210 0.296363550 O4 O 0.613886970 0.157608780 0.843831500 #END data_SH1_00791 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7048 _cell_length_b 23.2348 _cell_length_c 18.2722 _cell_angle_alpha 90.0 _cell_angle_beta 141.0093 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305924240 0.307939170 0.397329370 C2 C 0.162023990 0.309846790 0.348916190 C3 C 0.101694640 0.252689830 0.317255380 C4 C -0.026901860 0.244550740 0.272054190 C5 C -0.101020120 0.292758010 0.256362590 C6 C -0.040955180 0.350410780 0.288034530 C7 C 0.094814180 0.356681570 0.335310130 C8 C 0.321314710 0.243593940 0.389928400 C9 C 0.199238000 0.212120420 0.342375610 C10 C 0.191165600 0.153855890 0.328216350 C11 C 0.303831750 0.124384060 0.360639820 C12 C 0.427027710 0.155777100 0.408555430 C13 C 0.430395210 0.217108170 0.421711460 C14 C 0.307273350 0.345992720 0.329592990 C15 C 0.422821320 0.387678460 0.406278960 C16 C 0.443541710 0.426057400 0.363588440 C17 C 0.350543000 0.424684310 0.243077580 C18 C 0.234027290 0.382847550 0.165376250 C19 C 0.216747130 0.343364990 0.214650290 C20 C 0.433071710 0.332331770 0.520887740 C21 C 0.499848960 0.379314860 0.523414700 C22 C 0.615741620 0.407362480 0.625453900 C23 C 0.670213360 0.389985840 0.729223100 C24 C 0.603560800 0.342735510 0.727345230 C25 C 0.481764200 0.314590860 0.617651730 C26 C 0.657154790 0.326255550 0.828337390 C27 C 0.778233050 0.353745250 0.938290620 C28 C 0.787157900 0.416847440 0.834855130 C29 C 0.144582860 0.381883360 0.048807720 C30 C 0.160094020 0.420825110 -0.001804140 C31 C 0.366585530 0.462486570 0.195218660 C32 C -0.113625440 0.396804080 0.272469070 C33 C -0.248827220 0.391410760 0.225553530 C34 C -0.231464610 0.287019560 0.210994520 C35 C 0.535562620 0.126816250 0.439685720 C36 C 0.534092770 0.065809260 0.427234110 C37 C 0.301223820 0.065482170 0.348207560 H1 H -0.074508360 0.202059840 0.247581580 H2 H 0.141248230 0.399357120 0.359428420 H3 H 0.100630080 0.129221460 0.292698180 H4 H 0.521428150 0.241231260 0.457295390 H5 H 0.529533680 0.457794680 0.419362530 H6 H 0.130423140 0.311866070 0.158016490 H7 H 0.667828380 0.442780580 0.629669290 H8 H 0.430690160 0.279259920 0.614595230 H9 H 0.450445420 0.495037590 0.246671700 H10 H 0.057549690 0.350917040 -0.009763380 H11 H 0.608337810 0.291143100 0.827888880 H12 H 0.843343080 0.452407930 0.844244430 H13 H 0.921812030 0.419528190 1.008098990 H14 H 0.290048550 0.488071990 0.047223050 H15 H 0.405906600 -0.004275590 0.370021590 H16 H 0.213650990 0.038726260 0.313267770 H17 H 0.627722350 0.149773740 0.475426440 H18 H -0.394324570 0.328525010 0.163885650 H19 H -0.284008330 0.245695690 0.185077950 H20 H -0.069861410 0.439892190 0.295760570 N1 N 0.277516840 0.460215320 0.081538880 N2 N 0.836110340 0.399604320 0.931104790 N3 N -0.298822990 0.333127040 0.197178050 N4 N 0.408713700 0.038878310 0.379446690 O1 O 0.834551750 0.342990110 1.032436680 O2 O 0.088140910 0.423990040 -0.102737750 O3 O -0.322252740 0.428992000 0.208012130 O4 O 0.623128370 0.035824900 0.451544130 #END data_SH1_00792 loop_ _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 35.2661 _cell_length_b 9.0621 _cell_length_c 16.3455 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382381680 0.174328910 0.724607940 C2 C 0.369633950 0.056778990 0.786256660 C3 C 0.375367940 0.108747340 0.868901960 C4 C 0.365860880 0.020896950 0.933639780 C5 C 0.350275530 -0.122148680 0.919106980 C6 C 0.344422210 -0.175193580 0.836093490 C7 C 0.354899220 -0.078387200 0.770023010 C8 C 0.396006850 0.298956250 0.780874230 C9 C 0.391514580 0.257044220 0.865606380 C10 C 0.401956280 0.352424930 0.926271180 C11 C 0.417282910 0.493337640 0.905424410 C12 C 0.421887310 0.536278770 0.820276850 C13 C 0.410459250 0.431807720 0.758680880 C14 C 0.413074650 0.119419860 0.665514930 C15 C 0.400371880 0.134236580 0.581880600 C16 C 0.423456700 0.091578910 0.519079160 C17 C 0.460099490 0.032474090 0.536611700 C18 C 0.473076870 0.017244320 0.620636850 C19 C 0.447680540 0.063778780 0.684580270 C20 C 0.350803170 0.222133620 0.665786410 C21 C 0.362240310 0.197126770 0.582046760 C22 C 0.338210310 0.232169350 0.519448530 C23 C 0.301837830 0.293450610 0.537296400 C24 C 0.290132690 0.318931820 0.621427660 C25 C 0.316491710 0.280154500 0.685148060 C26 C 0.254841700 0.378318420 0.638040000 C27 C 0.228230020 0.417582100 0.575455570 C28 C 0.276389610 0.330918680 0.476368380 C29 C 0.508617970 -0.040122500 0.636944480 C30 C 0.534281660 -0.087028530 0.574134790 C31 C 0.484627750 -0.012407590 0.475467870 C32 C 0.329312780 -0.313919610 0.822696740 C33 C 0.318719120 -0.411807830 0.887655470 C34 C 0.340156110 -0.215658250 0.982304700 C35 C 0.436757120 0.673018710 0.800754860 C36 C 0.448287770 0.778430140 0.861194890 C37 C 0.428317010 0.594169170 0.964301600 H1 H 0.369886780 0.057342230 0.996295670 H2 H 0.350733640 -0.116086670 0.707705640 H3 H 0.398870900 0.323600020 0.990378400 H4 H 0.413686500 0.461921090 0.694854490 H5 H 0.414585300 0.101557070 0.455734990 H6 H 0.456875000 0.053230840 0.747614890 H7 H 0.346122870 0.214466060 0.456032070 H8 H 0.308250160 0.298398520 0.748255890 H9 H 0.477297350 -0.005021770 0.411214130 H10 H 0.518550800 -0.051913810 0.699265330 H11 H 0.245852110 0.397722440 0.700441870 H12 H 0.282748240 0.315698340 0.412056160 H13 H 0.223892690 0.415479070 0.449916840 H14 H 0.536721650 -0.100220250 0.448565100 H15 H 0.450659170 0.799125390 0.986459160 H16 H 0.425897160 0.571403490 1.029177360 H17 H 0.440302470 0.706062310 0.737574360 H18 H 0.318223630 -0.417430030 1.013506240 H19 H 0.343533510 -0.185170710 1.045996510 H20 H 0.324839810 -0.354458710 0.761152910 N1 N 0.518941290 -0.067611560 0.493736350 N2 N 0.242355630 0.388373410 0.494931250 N3 N 0.325556330 -0.349669380 0.966844520 N4 N 0.442645870 0.725961880 0.942931260 O1 O 0.196528130 0.470364210 0.582762440 O2 O 0.566088360 -0.138960140 0.581168030 O3 O 0.305225140 -0.535739710 0.883230460 O4 O 0.461679580 0.901482280 0.851280650 #END data_SH1_00793 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.4222 _cell_length_b 24.4239 _cell_length_c 24.0965 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037211290 0.556357480 0.830898430 C2 C 0.114170430 0.514772290 0.843263970 C3 C 0.177951080 0.536681270 0.883821170 C4 C 0.252079900 0.506204640 0.900876340 C5 C 0.266042020 0.452735730 0.878414860 C6 C 0.202134340 0.430414180 0.837581720 C7 C 0.125131830 0.464162570 0.820996890 C8 C 0.063859830 0.604348030 0.868722340 C9 C 0.147141020 0.591529980 0.899413010 C10 C 0.183199410 0.628821140 0.935733770 C11 C 0.138157820 0.680370460 0.943130570 C12 C 0.054313920 0.693557010 0.912383360 C13 C 0.019140050 0.652871980 0.874628600 C14 C 0.031238260 0.572191760 0.769411090 C15 C -0.060050520 0.560234740 0.747892820 C16 C -0.080460890 0.571222100 0.693667670 C17 C -0.011189560 0.594530250 0.658533160 C18 C 0.080840150 0.606677740 0.679903090 C19 C 0.098835450 0.594328270 0.737318040 C20 C -0.060422990 0.534102570 0.842197750 C21 C -0.116177020 0.536909520 0.792462040 C22 C -0.205936600 0.519074960 0.793303860 C23 C -0.244129130 0.497709630 0.843502710 C24 C -0.188431980 0.494759250 0.893722090 C25 C -0.094269040 0.514081170 0.890654860 C26 C -0.226094060 0.473988570 0.942117750 C27 C -0.319640510 0.454565360 0.945970640 C28 C -0.334522330 0.479081630 0.846717960 C29 C 0.147419970 0.629253330 0.645524200 C30 C 0.130806650 0.641819550 0.588287060 C31 C -0.028042330 0.606492740 0.603350990 C32 C 0.216299870 0.378587070 0.816086630 C33 C 0.292518480 0.344404370 0.832080280 C34 C 0.339869310 0.420118070 0.894173020 C35 C 0.011232180 0.743598810 0.919860360 C36 C 0.045201770 0.784596520 0.957237630 C37 C 0.171601080 0.719624620 0.979326210 H1 H 0.300989560 0.521720460 0.931285610 H2 H 0.076755830 0.448189310 0.790588670 H3 H 0.245665700 0.620191490 0.959284770 H4 H -0.043317260 0.661989420 0.851341600 H5 H -0.148493990 0.562622580 0.676493510 H6 H 0.167081020 0.603106260 0.753977770 H7 H -0.249264420 0.520742360 0.756512540 H8 H -0.051700610 0.512202410 0.927700240 H9 H -0.094594860 0.598794680 0.583986500 H10 H 0.216128190 0.638454270 0.661017570 H11 H -0.185235410 0.471611110 0.979724840 H12 H -0.380916160 0.479749790 0.811347930 H13 H -0.434915770 0.445617100 0.896470700 H14 H 0.025479430 0.637039910 0.530883240 H15 H 0.152794260 0.796288460 1.012059660 H16 H 0.233617240 0.713270170 1.003888390 H17 H -0.051202720 0.753821190 0.897180510 H18 H 0.405578720 0.346361180 0.884137170 H19 H 0.390820180 0.433458710 0.924334780 H20 H 0.169147230 0.361587540 0.785676420 N1 N 0.038428280 0.628413950 0.571255600 N2 N -0.368637000 0.459177180 0.894493960 N3 N 0.351310290 0.369969980 0.872355010 N4 N 0.127803870 0.767773280 0.985463440 O1 O -0.360076420 0.435524330 0.986133750 O2 O 0.183843850 0.661634960 0.554227170 O3 O 0.311883630 0.298343430 0.816038550 O4 O 0.013247340 0.829878300 0.967168350 #END data_SH1_00794 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.673 _cell_length_b 13.632 _cell_length_c 30.7406 _cell_angle_alpha 90.0 _cell_angle_beta 130.7335 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.893681600 0.286252760 0.597930230 C2 C 1.042991860 0.232965460 0.644150870 C3 C 1.057170320 0.212499080 0.693599580 C4 C 1.182376810 0.165205930 0.740012440 C5 C 1.298732940 0.136252560 0.739317130 C6 C 1.285240540 0.156600340 0.689697740 C7 C 1.151111150 0.206595210 0.641900620 C8 C 0.824126500 0.294029120 0.626266780 C9 C 0.923147500 0.249884420 0.682647200 C10 C 0.882758020 0.248780220 0.715526190 C11 C 0.742482670 0.291400130 0.693854370 C12 C 0.642245410 0.335962560 0.637148540 C13 C 0.690025350 0.335239820 0.604222430 C14 C 0.915221710 0.386004510 0.581041870 C15 C 0.834873160 0.388429830 0.520225380 C16 C 0.838958140 0.470878380 0.496010070 C17 C 0.922879700 0.554349300 0.531100920 C18 C 1.004018420 0.552444390 0.592341920 C19 C 0.996140180 0.463821640 0.615755590 C20 C 0.792408280 0.231992660 0.540260890 C21 C 0.759674630 0.294121750 0.495254020 C22 C 0.670849440 0.260045580 0.440183780 C23 C 0.610812030 0.162935030 0.427461240 C24 C 0.643271680 0.099985160 0.472537130 C25 C 0.737416120 0.139363130 0.529840260 C26 C 0.584573240 0.006047610 0.459753080 C27 C 0.490693070 -0.034413890 0.402997890 C28 C 0.520322730 0.124679180 0.372510040 C29 C 1.084944450 0.633687620 0.625938710 C30 C 1.094112720 0.722512970 0.603413560 C31 C 0.930878260 0.639694200 0.508870780 C32 C 1.398593730 0.128253330 0.689468960 C33 C 1.532873040 0.078445920 0.736624780 C34 C 1.427840720 0.088212940 0.785091180 C35 C 0.506638590 0.377028280 0.616566620 C36 C 0.457181140 0.378445740 0.648702100 C37 C 0.695951280 0.292338620 0.725271320 H1 H 1.195747440 0.148972500 0.777677610 H2 H 1.139099170 0.222379740 0.604524000 H3 H 0.955114950 0.216080680 0.758010180 H4 H 0.616730310 0.368143370 0.561840670 H5 H 0.779590400 0.474568070 0.450441810 H6 H 1.055954870 0.461055830 0.661343700 H7 H 0.644581400 0.305245520 0.405607420 H8 H 0.762810960 0.093474480 0.564004340 H9 H 0.873938550 0.647559910 0.463743630 H10 H 1.145720980 0.633034710 0.671561670 H11 H 0.608044640 -0.041403910 0.492984820 H12 H 0.490406770 0.166401180 0.336351450 H13 H 0.399228280 0.005632690 0.321402350 H14 H 1.015929030 0.779320020 0.526245490 H15 H 0.530214340 0.333313280 0.727121260 H16 H 0.763493390 0.260816930 0.767884490 H17 H 0.431213500 0.410381850 0.574419820 H18 H 1.629691140 0.026674760 0.816987980 H19 H 1.447254590 0.070114140 0.823770570 H20 H 1.389666960 0.143040190 0.652754360 N1 N 1.010680270 0.717110690 0.542890880 N2 N 0.465397550 0.033059540 0.361776380 N3 N 1.535502880 0.061834420 0.783267800 N4 N 0.563386410 0.332940260 0.703809280 O1 O 0.432938260 -0.115718140 0.386737260 O2 O 1.161575610 0.798278060 0.628741610 O3 O 1.639640560 0.050093890 0.741215610 O4 O 0.340734670 0.412343640 0.635048900 #END data_SH1_00795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2829 _cell_length_b 11.9309 _cell_length_c 25.55 _cell_angle_alpha 90.0 _cell_angle_beta 117.9568 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262817140 0.222908480 0.337855960 C2 C 0.226177150 0.168649530 0.276319730 C3 C 0.285053750 0.091864640 0.273107130 C4 C 0.264924020 0.034206040 0.221952560 C5 C 0.185571280 0.050308540 0.171855990 C6 C 0.125994340 0.127448380 0.174763080 C7 C 0.150215770 0.186147440 0.229674570 C8 C 0.348897010 0.168911130 0.369434040 C9 C 0.360197140 0.092018990 0.330125250 C10 C 0.432909610 0.034549110 0.349420720 C11 C 0.497431610 0.050939460 0.408502860 C12 C 0.486501140 0.128193480 0.448316000 C13 C 0.408748950 0.186701770 0.425839370 C14 C 0.265544930 0.351270230 0.336045990 C15 C 0.219772580 0.399319350 0.363787970 C16 C 0.214236860 0.513048410 0.367004580 C17 C 0.253873690 0.583848050 0.342849400 C18 C 0.300054120 0.536084110 0.314865660 C19 C 0.304012180 0.415788550 0.312605450 C20 C 0.210628210 0.202792860 0.369613420 C21 C 0.186142510 0.308401610 0.384340580 C22 C 0.139051040 0.309797330 0.412950080 C23 C 0.114277750 0.206516890 0.428136430 C24 C 0.138689690 0.099902800 0.413457600 C25 C 0.188311320 0.102994770 0.383318760 C26 C 0.114354460 0.000357990 0.428360630 C27 C 0.064973970 -0.004395480 0.458347280 C28 C 0.066610210 0.202981930 0.457081700 C29 C 0.338215340 0.605405400 0.291615420 C30 C 0.334956950 0.725279370 0.293443060 C31 C 0.250310640 0.699453060 0.344885430 C32 C 0.049315430 0.142434570 0.125986670 C33 C 0.024107870 0.084780110 0.070973730 C34 C 0.161934850 -0.005817900 0.118986990 C35 C 0.549381960 0.143442630 0.505452520 C36 C 0.627171640 0.085978520 0.528604950 C37 C 0.572259490 -0.004995860 0.430355360 H1 H 0.308038710 -0.023948940 0.218399610 H2 H 0.106581210 0.244009500 0.232659080 H3 H 0.442944810 -0.023683810 0.320771720 H4 H 0.399488700 0.244654850 0.454898220 H5 H 0.180228790 0.551226630 0.387608430 H6 H 0.338172750 0.378672420 0.291899070 H7 H 0.119845990 0.387993010 0.424507380 H8 H 0.207105570 0.024299980 0.372023950 H9 H 0.217294200 0.742147010 0.364889820 H10 H 0.372743020 0.570708620 0.270698300 H11 H 0.132188260 -0.079451400 0.417638010 H12 H 0.045656970 0.278320620 0.469696770 H13 H 0.009266180 0.102802180 0.492013720 H14 H 0.285257520 0.848616590 0.323490000 H15 H 0.686489770 -0.029271240 0.501765120 H16 H 0.585723040 -0.064040750 0.403786420 H17 H 0.541880270 0.200743660 0.535441080 H18 H 0.070089260 -0.030501390 0.034014650 H19 H 0.202380660 -0.064808800 0.112893250 H20 H 0.004519570 0.199644560 0.127682820 N1 N 0.288195130 0.764018220 0.321806720 N2 N 0.044190800 0.104603790 0.470818080 N3 N 0.086881550 0.010965330 0.072565350 N4 N 0.631872210 0.012042680 0.486131690 O1 O 0.039965360 -0.086686180 0.473633720 O2 O 0.365971730 0.794403230 0.274509370 O3 O -0.041468360 0.091246330 0.025311060 O4 O 0.686735530 0.092690490 0.577903980 #END data_SH1_00796 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4002 _cell_length_b 22.6491 _cell_length_c 15.5584 _cell_angle_alpha 90.0 _cell_angle_beta 124.1049 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749967380 0.719469430 0.749976900 C2 C 0.780451850 0.682239920 0.685277970 C3 C 0.700114880 0.696670620 0.576479400 C4 C 0.711533550 0.668500960 0.504789930 C5 C 0.803091430 0.624845120 0.538017920 C6 C 0.884279720 0.610091710 0.647390880 C7 C 0.868503240 0.641038260 0.719805260 C8 C 0.643650250 0.756695030 0.666507690 C9 C 0.616351830 0.742264700 0.564986140 C10 C 0.524280150 0.770430610 0.479097970 C11 C 0.455465860 0.814081480 0.490325510 C12 C 0.482420660 0.828835190 0.592257880 C13 C 0.580304430 0.797892770 0.680265540 C14 C 0.719522330 0.682231030 0.814691860 C15 C 0.799895580 0.696649550 0.923491290 C16 C 0.788511440 0.668467010 0.995190900 C17 C 0.696936800 0.624820810 0.961967440 C18 C 0.615711460 0.610081650 0.852592920 C19 C 0.631467500 0.641032140 0.780170410 C20 C 0.856274150 0.756706510 0.833434450 C21 C 0.883636500 0.742251920 0.934968660 C22 C 0.975724390 0.770412890 1.020852500 C23 C 1.044511460 0.814073410 1.009612020 C24 C 1.017491750 0.828853470 0.907668480 C25 C 0.919572310 0.797926350 0.819661850 C26 C 1.084681430 0.871201520 0.897647590 C27 C 1.182448030 0.902436270 0.984307570 C28 C 1.138680690 0.843932630 1.093837620 C29 C 0.527324120 0.567745750 0.821242860 C30 C 0.510273290 0.536480890 0.892162200 C31 C 0.681329410 0.594940290 1.031143330 C32 C 0.972636200 0.567738580 0.678741920 C33 C 0.989709010 0.536479120 0.607830530 C34 C 0.818705920 0.594963190 0.468847630 C35 C 0.415223290 0.871182480 0.602269920 C36 C 0.317495630 0.902434260 0.515607970 C37 C 0.361328130 0.843953780 0.406098220 H1 H 0.652334700 0.678534210 0.422617250 H2 H 0.928230600 0.630615660 0.801688150 H3 H 0.501960000 0.760399150 0.401984680 H4 H 0.601705110 0.808313910 0.756891550 H5 H 0.847739700 0.678488150 1.077365740 H6 H 0.571727150 0.630616480 0.698285730 H7 H 0.998092710 0.760361780 1.097974390 H8 H 0.898114910 0.808375750 0.743026650 H9 H 0.737735150 0.603115850 1.113985880 H10 H 0.466400160 0.556450320 0.740025620 H11 H 1.065317790 0.882530920 0.822128490 H12 H 1.165031500 0.835726460 1.172560170 H13 H 1.270718240 0.906443590 1.143109320 H14 H 0.583635030 0.532416120 1.048920370 H15 H 0.229304240 0.906473360 0.356815900 H16 H 0.335022710 0.835765640 0.327384070 H17 H 0.434540530 0.882492320 0.677780520 H18 H 0.916385390 0.532427680 0.451076620 H19 H 0.762324200 0.603148420 0.386007320 H20 H 1.033532200 0.556429140 0.759956190 N1 N 0.594413250 0.554088640 0.997710190 N2 N 1.201883990 0.884794720 1.080985000 N3 N 0.905596050 0.554096950 0.502282830 N4 N 0.298117980 0.884816500 0.418942230 O1 O 1.247581970 0.940404700 0.984859330 O2 O 0.435925020 0.498509290 0.873592520 O3 O 1.064060910 0.498504960 0.626408600 O4 O 0.252358880 0.940399170 0.515047450 #END data_SH1_00797 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.4733 _cell_length_b 12.8787 _cell_length_c 14.7378 _cell_angle_alpha 90.0 _cell_angle_beta 91.6561 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282432110 0.638801890 0.105923140 C2 C 0.224471500 0.631417600 0.178082790 C3 C 0.189008970 0.730517250 0.188527730 C4 C 0.135322400 0.741279240 0.249650990 C5 C 0.114578290 0.654211650 0.302962510 C6 C 0.150025930 0.554228580 0.292817290 C7 C 0.206252100 0.546956980 0.227488360 C8 C 0.276279210 0.752693480 0.076285060 C9 C 0.220729040 0.804776830 0.126189440 C10 C 0.206233220 0.907288660 0.110287500 C11 C 0.246220470 0.962402290 0.044227040 C12 C 0.302209580 0.910492540 -0.006260770 C13 C 0.315397420 0.802446660 0.013030120 C14 C 0.358400640 0.609220510 0.141861700 C15 C 0.386860520 0.524409740 0.089536670 C16 C 0.454169890 0.485672900 0.110215220 C17 C 0.496053430 0.529445230 0.183636500 C18 C 0.467764120 0.614821020 0.236595990 C19 C 0.396566230 0.652809040 0.212073120 C20 C 0.270563790 0.561855340 0.027469240 C21 C 0.333073940 0.495403700 0.019492200 C22 C 0.333926320 0.420823370 -0.046372910 C23 C 0.272818040 0.409037800 -0.107056120 C24 C 0.209713650 0.475637570 -0.099438040 C25 C 0.211519940 0.553015000 -0.028914650 C26 C 0.150812110 0.463561820 -0.158550210 C27 C 0.148019960 0.387006210 -0.229137570 C28 C 0.270746360 0.334859700 -0.174931480 C29 C 0.508775590 0.656655250 0.307561800 C30 C 0.579721120 0.619884530 0.332976080 C31 C 0.564478190 0.493313320 0.207524900 C32 C 0.129527570 0.470404570 0.344792140 C33 C 0.073704480 0.476146930 0.410140310 C34 C 0.060615000 0.660694420 0.365827970 C35 C 0.340614200 0.964586100 -0.070095940 C36 C 0.328260210 1.072114780 -0.090218270 C37 C 0.233817450 1.066190960 0.025392060 H1 H 0.107842540 0.814874060 0.258786270 H2 H 0.233285990 0.473000350 0.218996640 H3 H 0.164785040 0.948193800 0.146855610 H4 H 0.356951100 0.762458330 -0.023959120 H5 H 0.476780460 0.422007930 0.071966690 H6 H 0.374581520 0.716437710 0.250815770 H7 H 0.380211100 0.369926510 -0.053790490 H8 H 0.164943820 0.603390910 -0.022219620 H9 H 0.589763390 0.430015590 0.171786350 H10 H 0.488227240 0.720217360 0.347400880 H11 H 0.103572940 0.512723780 -0.153463680 H12 H 0.315338820 0.281965280 -0.185509010 H13 H 0.211479220 0.270944160 -0.280571500 H14 H 0.652744580 0.509009640 0.293944720 H15 H 0.262812760 1.192119830 -0.050468410 H16 H 0.193170630 1.110924740 0.059766030 H17 H 0.382397100 0.926682940 -0.108044500 H18 H 0.002624830 0.582973010 0.460952250 H19 H 0.031357680 0.732092940 0.377815200 H20 H 0.155560900 0.395647070 0.337768980 N1 N 0.602674220 0.535967770 0.276915830 N2 N 0.212533850 0.325495720 -0.231056010 N3 N 0.042210980 0.577520740 0.415064270 N4 N 0.272251540 1.116098760 -0.037118590 O1 O 0.099328940 0.369317410 -0.284872840 O2 O 0.620611820 0.650519730 0.393886020 O3 O 0.051195550 0.407836270 0.459476320 O4 O 0.358571670 1.127472610 -0.144710860 #END data_SH1_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 30.2012 _cell_length_b 13.0439 _cell_length_c 19.6481 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086235300 0.736516460 0.102183340 C2 C 0.041059010 0.777288960 0.078976830 C3 C 0.037602430 0.885718180 0.093035450 C4 C -0.000139020 0.937665340 0.076343140 C5 C -0.036022780 0.884237710 0.045020770 C6 C -0.032781050 0.775108850 0.030714270 C7 C 0.007685240 0.723926960 0.049283240 C8 C 0.108202730 0.833236810 0.130993630 C9 C 0.078717790 0.919978560 0.124882900 C10 C 0.091777540 1.014255750 0.147537560 C11 C 0.134622250 1.026426420 0.177186520 C12 C 0.164476170 0.939470670 0.183505480 C13 C 0.149137570 0.841788850 0.158867380 C14 C 0.082793680 0.649087190 0.154107890 C15 C 0.105078070 0.558729520 0.128893350 C16 C 0.106027550 0.471477910 0.167313970 C17 C 0.084921560 0.470217410 0.232339350 C18 C 0.062431940 0.560872340 0.258050360 C19 C 0.062375600 0.650830730 0.215604930 C20 C 0.112878500 0.686447300 0.044640000 C21 C 0.123498690 0.581605030 0.061861220 C22 C 0.147207230 0.522614100 0.017457720 C23 C 0.161363760 0.565142720 -0.045872570 C24 C 0.150798720 0.670603890 -0.063551360 C25 C 0.125753070 0.729529670 -0.015014140 C26 C 0.164664570 0.711037110 -0.125023280 C27 C 0.189609560 0.653587820 -0.173965830 C28 C 0.185426540 0.508941030 -0.092712540 C29 C 0.042098510 0.558836120 0.321096910 C30 C 0.041802910 0.470042210 0.364051160 C31 C 0.084862250 0.384057310 0.273355480 C32 C -0.067729990 0.724096130 0.000370180 C33 C -0.108254160 0.773720900 -0.018466560 C34 C -0.074978260 0.932959900 0.027065000 C35 C 0.205901430 0.952095470 0.212294510 C36 C 0.221742680 1.048688340 0.237097510 C37 C 0.149548480 1.120045300 0.200954900 H1 H -0.003564430 1.019110870 0.086365600 H2 H 0.010696810 0.642549610 0.038996070 H3 H 0.070255900 1.080623830 0.143534680 H4 H 0.170950440 0.776074310 0.163159990 H5 H 0.122540690 0.402593500 0.149534320 H6 H 0.045761880 0.719156670 0.233941560 H7 H 0.155612250 0.443661840 0.029182910 H8 H 0.117572550 0.808321960 -0.027327920 H9 H 0.100809430 0.313195640 0.258253980 H10 H 0.025272500 0.625894440 0.340707590 H11 H 0.156976250 0.789441910 -0.138676970 H12 H 0.194752580 0.429860610 -0.083750410 H13 H 0.215916280 0.509180750 -0.185918590 H14 H 0.064860510 0.321591990 0.364014170 H15 H 0.200677980 1.198131100 0.245898160 H16 H 0.129514070 1.188851770 0.198293420 H17 H 0.228375160 0.887876240 0.217238150 H18 H -0.136615690 0.917085770 -0.015320170 H19 H -0.080248060 1.014068750 0.035838150 H20 H -0.065657210 0.642880030 -0.010500180 N1 N 0.064743110 0.385045510 0.334311330 N2 N 0.198307170 0.550909550 -0.151907400 N3 N -0.108202400 0.880783030 -0.002337720 N4 N 0.190019600 1.129273980 0.228612790 O1 O 0.203532910 0.680990870 -0.229448680 O2 O 0.025054270 0.459357700 0.420211890 O3 O -0.141084020 0.736828000 -0.045318590 O4 O 0.257389510 1.068855330 0.263275790 #END data_SH1_00799 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.8719 _cell_length_b 13.2731 _cell_length_c 11.3687 _cell_angle_alpha 90.0 _cell_angle_beta 100.8472 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859014450 0.682115190 0.364747410 C2 C 0.793277040 0.769778200 0.295445340 C3 C 0.721385700 0.818687640 0.367655640 C4 C 0.655105280 0.899084510 0.322923600 C5 C 0.657357970 0.934312160 0.204715350 C6 C 0.729507560 0.885464910 0.131517440 C7 C 0.797714570 0.801081220 0.182801980 C8 C 0.816981690 0.686191030 0.484230130 C9 C 0.735906400 0.767508910 0.483257770 C10 C 0.687571330 0.784673010 0.581359710 C11 C 0.717642530 0.721911840 0.684504420 C12 C 0.799178330 0.639924810 0.686130520 C13 C 0.847655460 0.624985240 0.580513890 C14 C 0.836223200 0.580496570 0.300460500 C15 C 0.942435370 0.537030350 0.279982340 C16 C 0.941724250 0.446078990 0.223621920 C17 C 0.835652730 0.394451590 0.185244090 C18 C 0.728416550 0.437734940 0.205556220 C19 C 0.733801430 0.533723510 0.265304150 C20 C 0.989583560 0.692014330 0.378832470 C21 C 1.036342970 0.605318190 0.327968230 C22 C 1.151662900 0.598741290 0.330893030 C23 C 1.225399570 0.677875110 0.384369260 C24 C 1.178951690 0.765359680 0.435743800 C25 C 1.056889090 0.768658910 0.430399870 C26 C 1.251120760 0.841585210 0.487306500 C27 C 1.372785530 0.839637910 0.493452230 C28 C 1.342711930 0.675158600 0.389775940 C29 C 0.626162400 0.387106310 0.168037740 C30 C 0.619098980 0.291538430 0.108437000 C31 C 0.829907260 0.302227820 0.127819370 C32 C 0.731042570 0.920175740 0.017142680 C33 C 0.663768740 1.004022550 -0.035414760 C34 C 0.592043180 1.015322790 0.154941850 C35 C 0.827716280 0.579593540 0.786488350 C36 C 0.780371440 0.593300770 0.892408720 C37 C 0.671371210 0.735864680 0.786225070 H1 H 0.600372540 0.937130330 0.375341260 H2 H 0.852045880 0.763722740 0.129524040 H3 H 0.626456030 0.845254040 0.582897330 H4 H 0.908610120 0.564203850 0.580097760 H5 H 1.020317450 0.411818960 0.207163800 H6 H 0.654684310 0.567162820 0.281210190 H7 H 1.188921100 0.534424380 0.293314000 H8 H 1.020724860 0.833317290 0.468274180 H9 H 0.905518230 0.264492020 0.109040720 H10 H 0.545870840 0.418658130 0.182725770 H11 H 1.217427350 0.907024590 0.525796090 H12 H 1.384601010 0.612912010 0.353748370 H13 H 1.495865090 0.748070790 0.444162450 H14 H 0.725515280 0.187822970 0.050687780 H15 H 0.666896980 0.686435040 0.956099540 H16 H 0.610009610 0.795065240 0.792827890 H17 H 0.888307830 0.518371170 0.788625320 H18 H 0.547718670 1.106243370 0.007761340 H19 H 0.535898360 1.056146630 0.203057010 H20 H 0.784440950 0.884361670 -0.038080090 N1 N 0.728924010 0.255345340 0.092693720 N2 N 1.410033520 0.750680850 0.440607410 N3 N 0.595842910 1.046847920 0.043501510 N4 N 0.701224730 0.675679750 0.881985570 O1 O 1.444431800 0.902086310 0.536447460 O2 O 0.534347110 0.240251620 0.071536350 O3 O 0.658216200 1.041053820 -0.134739040 O4 O 0.799014990 0.545106670 0.985615910 #END data_SH1_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 11.4825 _cell_length_b 16.138 _cell_length_c 20.0431 _cell_angle_alpha 90.0 _cell_angle_beta 112.6327 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344662020 0.740036870 0.590454380 C2 C 0.236913310 0.719948400 0.518246990 C3 C 0.285612900 0.679322980 0.470133030 C4 C 0.205273500 0.655907410 0.402575110 C5 C 0.073299880 0.671815030 0.379922480 C6 C 0.023601580 0.712673740 0.428055020 C7 C 0.112175630 0.736097000 0.498665550 C8 C 0.460077850 0.706547780 0.578432060 C9 C 0.422262770 0.671112250 0.506987870 C10 C 0.510761210 0.637549720 0.484967950 C11 C 0.640434990 0.637727740 0.532889190 C12 C 0.679195270 0.673283840 0.604874870 C13 C 0.582316820 0.707867660 0.625459560 C14 C 0.354580830 0.832541030 0.609382770 C15 C 0.343733710 0.845090050 0.678134650 C16 C 0.350036730 0.923301150 0.705372770 C17 C 0.367375220 0.992313300 0.665563640 C18 C 0.378376550 0.980156720 0.596332510 C19 C 0.371108040 0.896539050 0.570008590 C20 C 0.327042700 0.701103050 0.655750730 C21 C 0.326866500 0.764606340 0.706526260 C22 C 0.312324170 0.743375340 0.768844570 C23 C 0.297337030 0.658285920 0.783392460 C24 C 0.297421850 0.594032440 0.732540830 C25 C 0.313082540 0.619640840 0.667692400 C26 C 0.282820860 0.511809820 0.747149970 C27 C 0.267109270 0.485137760 0.811378860 C28 C 0.282245000 0.633287800 0.845578310 C29 C 0.395159140 1.047419130 0.558217850 C30 C 0.402606570 1.131070790 0.583534950 C31 C 0.374446370 1.072779800 0.690557360 C32 C -0.104372310 0.727794810 0.405577260 C33 C -0.193950690 0.704946720 0.335524360 C34 C -0.012261580 0.649472210 0.312169690 C35 C 0.805029990 0.673131820 0.650862950 C36 C 0.902766010 0.639009330 0.631338220 C37 C 0.733940700 0.604614790 0.513437430 H1 H 0.239472660 0.625301850 0.365412120 H2 H 0.076818150 0.766626290 0.535291670 H3 H 0.484808700 0.610549720 0.431584800 H4 H 0.609461750 0.734659110 0.678937160 H5 H 0.342147150 0.934388320 0.756882520 H6 H 0.379110610 0.886282260 0.518472780 H7 H 0.311859050 0.789887730 0.807856950 H8 H 0.313398220 0.572574700 0.629150230 H9 H 0.367193450 1.087540320 0.741563490 H10 H 0.403463560 1.039048370 0.506642760 H11 H 0.282745190 0.463503750 0.709661430 H12 H 0.281025930 0.676948250 0.886383460 H13 H 0.257307020 0.535048270 0.903550970 H14 H 0.395868210 1.195264460 0.670685630 H15 H 0.923062870 0.581238320 0.544918830 H16 H 0.713588570 0.576880910 0.460900800 H17 H 0.834879270 0.699438080 0.704551450 H18 H -0.197906710 0.648629660 0.242563780 H19 H 0.016455480 0.618788450 0.272868290 H20 H -0.142337620 0.758163250 0.440979920 N1 N 0.390804340 1.136532750 0.651969900 N2 N 0.268320700 0.552798870 0.857865160 N3 N -0.135913070 0.665211250 0.292290720 N4 N 0.855196840 0.605617900 0.559622350 O1 O 0.253512470 0.414860750 0.829896370 O2 O 0.417125090 1.194831360 0.554771790 O3 O -0.308208370 0.715052890 0.309951140 O4 O 1.016084720 0.635430980 0.667147860 #END data_SH1_00801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.0906 _cell_length_b 12.5517 _cell_length_c 24.9781 _cell_angle_alpha 90.0 _cell_angle_beta 34.6813 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225942110 0.302103730 0.957617260 C2 C 0.257326630 0.244303440 0.882241330 C3 C 0.170459910 0.191712140 0.924619170 C4 C 0.181517230 0.135237310 0.869829140 C5 C 0.279183940 0.128562680 0.770735960 C6 C 0.366958250 0.181291320 0.727588770 C7 C 0.351276900 0.239786170 0.788393330 C8 C 0.111887290 0.276898810 1.047553490 C9 C 0.081401120 0.211677080 1.025844330 C10 C -0.017578600 0.179874120 1.096123010 C11 C -0.090436910 0.211441770 1.190848090 C12 C -0.060308210 0.277080320 1.213227890 C13 C 0.044881680 0.308456520 1.136656540 C14 C 0.285665140 0.265332490 0.961630880 C15 C 0.337256890 0.354584580 0.946863700 C16 C 0.395144340 0.339495370 0.947647730 C17 C 0.404259900 0.235269100 0.963121420 C18 C 0.352547020 0.145061840 0.978042000 C19 C 0.292506840 0.165180820 0.976545600 C20 C 0.248907490 0.421886800 0.939018470 C21 C 0.314752040 0.450447730 0.933013860 C22 C 0.344837670 0.553805150 0.916681770 C23 C 0.310883890 0.633129510 0.905614680 C24 C 0.244603350 0.604976140 0.911571360 C25 C 0.215079290 0.494995850 0.928899590 C26 C 0.212168830 0.682417620 0.900736420 C27 C 0.240750310 0.792251340 0.883446680 C28 C 0.338978080 0.738900830 0.888949930 C29 C 0.361874190 0.044451110 0.992972450 C30 C 0.421278850 0.022878150 0.994696080 C31 C 0.461804490 0.215423040 0.964650560 C32 C 0.461210940 0.174313370 0.631551270 C33 C 0.478295550 0.116476270 0.569917380 C34 C 0.294744330 0.072500090 0.711952500 C35 C -0.131477590 0.307217190 1.305201710 C36 C -0.236478790 0.276772280 1.382322980 C37 C -0.191583420 0.181556800 1.264710630 H1 H 0.117478090 0.095014480 0.899936160 H2 H 0.415864140 0.279625980 0.757451500 H3 H -0.042418980 0.130872610 1.081671810 H4 H 0.068742290 0.357408920 1.152014340 H5 H 0.434664280 0.405205050 0.936731510 H6 H 0.253403420 0.098865240 0.987533910 H7 H 0.394262600 0.577319250 0.911861900 H8 H 0.165667100 0.472528160 0.933573760 H9 H 0.502862480 0.277882070 0.954192920 H10 H 0.323692980 -0.023225260 1.004157220 H11 H 0.162828430 0.662309000 0.905040920 H12 H 0.388131070 0.766935040 0.883448620 H13 H 0.326871060 0.889129040 0.866608890 H14 H 0.511349130 0.102748280 0.980368500 H15 H -0.332410900 0.190150870 1.406814560 H16 H -0.220664330 0.132718980 1.254476090 H17 H -0.109848360 0.356061600 1.322616220 H18 H 0.398167660 0.026313420 0.576443410 H19 H 0.233683220 0.030833940 0.738066530 H20 H 0.527031250 0.213263440 0.598731130 N1 N 0.469029410 0.116557460 0.979369590 N2 N 0.305905590 0.811841890 0.878807730 N3 N 0.387467100 0.067553410 0.618969500 N4 N -0.258480930 0.212421180 1.353145480 O1 O 0.216995480 0.867030830 0.872786000 O2 O 0.434986380 -0.061995610 1.007119520 O3 O 0.557487980 0.104884100 0.484739750 O4 O -0.305608610 0.298443190 1.465725270 #END data_SH1_00802 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6767 _cell_length_b 17.169 _cell_length_c 27.9174 _cell_angle_alpha 90.0 _cell_angle_beta 53.4634 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.531159200 0.302110320 0.065149140 C2 C 0.609419390 0.248209200 0.089877710 C3 C 0.571689230 0.167782460 0.084891930 C4 C 0.629628640 0.109793390 0.104386040 C5 C 0.727377700 0.129155630 0.129640200 C6 C 0.765859900 0.209973550 0.134800140 C7 C 0.701883740 0.268877590 0.113599460 C8 C 0.444715490 0.243875970 0.045514100 C9 C 0.470847010 0.165128580 0.057723020 C10 C 0.404196500 0.103861460 0.043646400 C11 C 0.308881180 0.118145280 0.016871570 C12 C 0.282058880 0.197246650 0.004453350 C13 C 0.354900860 0.259751600 0.020138740 C14 C 0.385417590 0.361714990 0.110817710 C15 C 0.449377890 0.439931630 0.088521520 C16 C 0.340383420 0.502234530 0.122298030 C17 C 0.163420930 0.489554850 0.179585140 C18 C 0.098124270 0.410995780 0.202315560 C19 C 0.218208280 0.347353730 0.165000680 C20 C 0.685128600 0.354641550 0.014386510 C21 C 0.632904890 0.435600580 0.029474230 C22 C 0.750674650 0.492554320 -0.009705580 C23 C 0.925139300 0.471585750 -0.065472670 C24 C 0.978639190 0.390224460 -0.080964230 C25 C 0.849618560 0.332456430 -0.038149350 C26 C 1.147942810 0.370551150 -0.135089030 C27 C 1.278143030 0.427210840 -0.178255540 C28 C 1.049683500 0.526796050 -0.106785830 C29 C -0.073495830 0.399360960 0.257854810 C30 C -0.194903040 0.461953720 0.295623430 C31 C 0.047418530 0.550436430 0.215638730 C32 C 0.860613930 0.228089860 0.159334330 C33 C 0.925347340 0.170282730 0.180674010 C34 C 0.789186220 0.072848350 0.150086560 C35 C 0.189563960 0.210436230 -0.021494120 C36 C 0.116108700 0.148991250 -0.037411920 C37 C 0.238569550 0.058361530 0.001706590 H1 H 0.603032410 0.048934600 0.101144170 H2 H 0.729341100 0.329464010 0.117084310 H3 H 0.422007470 0.044169750 0.052357560 H4 H 0.336198430 0.319126750 0.011209640 H5 H 0.385219710 0.561557760 0.106574220 H6 H 0.171829480 0.288361140 0.181219330 H7 H 0.714729710 0.553783090 0.000560800 H8 H 0.887154570 0.271484550 -0.048941120 H9 H 0.084866320 0.610793380 0.202268310 H10 H -0.123407950 0.341127420 0.275186670 H11 H 1.189106020 0.310170300 -0.147054940 H12 H 1.021249880 0.588707970 -0.098949940 H13 H 1.303259390 0.546231700 -0.188895250 H14 H -0.202417700 0.581741870 0.295451920 H15 H 0.098424870 0.029353290 -0.034394570 H16 H 0.252209390 -0.002295240 0.009361820 H17 H 0.168856610 0.269084350 -0.030923250 H18 H 0.925566550 0.051114130 0.188511470 H19 H 0.766618620 0.011239040 0.147984430 H20 H 0.889976210 0.288053180 0.163379100 N1 N -0.118358520 0.536801070 0.269339940 N2 N 1.212871520 0.505403780 -0.158902170 N3 N 0.880799670 0.092738290 0.173648930 N4 N 0.149497350 0.073497340 -0.023441070 O1 O 1.430486180 0.416787830 -0.227112810 O2 O -0.348230550 0.458739870 0.345101180 O3 O 1.009794730 0.179311270 0.202997190 O4 O 0.032636270 0.153600110 -0.060344050 #END data_SH1_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5756 _cell_length_b 25.1973 _cell_length_c 25.1779 _cell_angle_alpha 90.0 _cell_angle_beta 45.2129 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031915690 0.355179990 0.973499810 C2 C -0.002970800 0.392080720 0.941451900 C3 C 0.059408080 0.442971780 0.922514380 C4 C 0.041304950 0.481964560 0.892946860 C5 C -0.039423250 0.472109830 0.880937930 C6 C -0.102517120 0.420985540 0.899859740 C7 C -0.080311050 0.381236740 0.930847620 C8 C 0.120866670 0.390433810 0.970841090 C9 C 0.135244800 0.441962300 0.940505620 C10 C 0.210845380 0.479706420 0.933165070 C11 C 0.275337230 0.467914070 0.955596630 C12 C 0.261316880 0.416138730 0.986175980 C13 C 0.180575700 0.377765480 0.992763170 C14 C -0.086438230 0.334874050 1.052311040 C15 C -0.089440030 0.277548450 1.053103520 C16 C -0.187296340 0.251114190 1.118054240 C17 C -0.286229330 0.280433220 1.184917820 C18 C -0.283836410 0.338135850 1.184545320 C19 C -0.178669570 0.364088240 1.114683250 C20 C 0.096200400 0.303329180 0.929382510 C21 C 0.022393350 0.258232330 0.977829510 C22 C 0.062711600 0.207930340 0.949773870 C23 C 0.177891970 0.200262210 0.872504950 C24 C 0.252675460 0.245460580 0.823407900 C25 C 0.206087980 0.297629960 0.855709180 C26 C 0.364077120 0.237592720 0.748656150 C27 C 0.411941860 0.185986000 0.715506460 C28 C 0.223144740 0.150255150 0.841138320 C29 C -0.380121950 0.366148580 1.249613260 C30 C -0.485536830 0.341022300 1.319653480 C31 C -0.387493920 0.255740530 1.252200710 C32 C -0.180517820 0.411856800 0.888011930 C33 C -0.203766170 0.450919370 0.857238860 C34 C -0.061141440 0.510124770 0.851195340 C35 C 0.324207530 0.405126620 1.007723620 C36 C 0.404942490 0.442799910 1.001594680 C37 C 0.353012540 0.504602200 0.949420120 H1 H 0.087057100 0.520526770 0.878251990 H2 H -0.126565870 0.342871520 0.945290520 H3 H 0.223227890 0.518711400 0.910542940 H4 H 0.168982050 0.338941540 1.015450760 H5 H -0.191772360 0.208078130 1.120133870 H6 H -0.175299480 0.407101160 1.113337800 H7 H 0.009011630 0.173396960 0.984985800 H8 H 0.260618540 0.331807270 0.819941890 H9 H -0.396912780 0.212935440 1.257600160 H10 H -0.379240290 0.409102340 1.249942790 H11 H 0.420444930 0.270960720 0.711633220 H12 H 0.173558190 0.114386350 0.873562850 H13 H 0.364227630 0.107440810 0.745758820 H14 H -0.553064940 0.265905720 1.363277560 H15 H 0.469232530 0.519542910 0.966243190 H16 H 0.368870790 0.544120460 0.927270140 H17 H 0.314418900 0.366716820 1.030549640 H18 H -0.152931270 0.527841900 0.818691470 H19 H -0.018048860 0.549279780 0.835504370 H20 H -0.227923290 0.373945870 0.901898440 N1 N -0.479242170 0.284320740 1.314241340 N2 N 0.331799260 0.144213550 0.768263530 N3 N -0.137564470 0.499765360 0.840506010 N4 N 0.412537530 0.492426010 0.970956440 O1 O 0.508345740 0.174287380 0.650711620 O2 O -0.575369660 0.361495520 1.380224910 O3 O -0.270221220 0.447375630 0.844377520 O4 O 0.464801420 0.437571940 1.018686490 #END data_SH1_00804 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4873 _cell_length_b 16.987 _cell_length_c 46.4336 _cell_angle_alpha 90.0 _cell_angle_beta 39.7191 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780823900 0.379202470 0.636333940 C2 C 0.798130510 0.299890420 0.617993020 C3 C 0.682563470 0.239620230 0.652104860 C4 C 0.677180920 0.164155370 0.642814290 C5 C 0.786203310 0.145323740 0.599306630 C6 C 0.902838610 0.205676900 0.564806040 C7 C 0.903583760 0.284266460 0.576289810 C8 C 0.643048440 0.357783360 0.684557260 C9 C 0.587588990 0.275070830 0.692865340 C10 C 0.464854570 0.243408760 0.733936860 C11 C 0.392004040 0.292461490 0.768476120 C12 C 0.447191450 0.375760490 0.760358020 C13 C 0.576876090 0.406232090 0.716520030 C14 C 1.005787810 0.415028740 0.608492200 C15 C 1.027465300 0.492140090 0.592264040 C16 C 1.216175320 0.534695350 0.566606390 C17 C 1.391210660 0.502548860 0.555982210 C18 C 1.370557940 0.424978430 0.572200370 C19 C 1.168436150 0.382535310 0.599100890 C20 C 0.676327780 0.444101520 0.634285670 C21 C 0.825728800 0.509941320 0.608056850 C22 C 0.765184380 0.574491950 0.601910440 C23 C 0.553971860 0.576425530 0.621515700 C24 C 0.402734430 0.510379600 0.647956790 C25 C 0.474373400 0.443784020 0.653435830 C26 C 0.198572610 0.512850380 0.666792370 C27 C 0.124405840 0.578595570 0.661705660 C28 C 0.484194340 0.640214750 0.616374150 C29 C 1.541059100 0.394394730 0.561719780 C30 C 1.743404530 0.435744610 0.534996120 C31 C 1.585753680 0.543023000 0.530163550 C32 C 1.007900720 0.186808720 0.522777350 C33 C 1.008971340 0.108945610 0.510727560 C34 C 0.786099660 0.069950630 0.588066660 C35 C 0.375790770 0.422747280 0.794041750 C36 C 0.246622800 0.393484990 0.837869690 C37 C 0.267416570 0.263548010 0.810651540 H1 H 0.591523500 0.117813570 0.667848220 H2 H 0.989727210 0.330039280 0.550984540 H3 H 0.420981160 0.181463720 0.741030790 H4 H 0.619625040 0.468216570 0.709853520 H5 H 1.236564330 0.592744510 0.554003490 H6 H 1.150098620 0.324594090 0.611486910 H7 H 0.874368510 0.624705080 0.582356450 H8 H 0.363756170 0.393993000 0.673052210 H9 H 1.615238170 0.601124230 0.516694820 H10 H 1.527354750 0.336719280 0.573624840 H11 H 0.084773830 0.464006800 0.686530470 H12 H 0.586130350 0.691917780 0.597228200 H13 H 0.234863310 0.687399460 0.631247380 H14 H 1.889625580 0.541406320 0.501755120 H15 H 0.109934520 0.289371080 0.873305730 H16 H 0.218793450 0.202267490 0.819624810 H17 H 0.415959350 0.484815620 0.788348790 H18 H 0.889131030 -0.001460830 0.538930380 H19 H 0.703368410 0.021400930 0.611676810 H20 H 1.095169300 0.231286350 0.496859710 N1 N 1.747688820 0.511347980 0.520692100 N2 N 0.284607500 0.640434600 0.635190810 N3 N 0.890058590 0.053908790 0.546870380 N4 N 0.201105270 0.311050940 0.842512090 O1 O -0.050897240 0.587291230 0.676668250 O2 O 1.904060890 0.414796460 0.523664760 O3 O 1.095413160 0.085546530 0.474965590 O4 O 0.174866870 0.429128840 0.869992700 #END data_SH1_00805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.0145 _cell_length_b 13.2724 _cell_length_c 13.6138 _cell_angle_alpha 99.1357 _cell_angle_beta 93.7051 _cell_angle_gamma 127.5197 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823419100 0.604293840 0.279790750 C2 C 0.804424910 0.671487180 0.209012480 C3 C 0.913271830 0.787792470 0.199567830 C4 C 0.916139270 0.862813170 0.139761700 C5 C 0.811179610 0.825616230 0.086844090 C6 C 0.701304680 0.708683710 0.095981930 C7 C 0.702955700 0.633005110 0.159922790 C8 C 0.954725970 0.694648360 0.309751260 C9 C 1.005306410 0.801970330 0.261247990 C10 C 1.121886660 0.894504360 0.277648600 C11 C 1.193146420 0.884439680 0.342823420 C12 C 1.142846240 0.776695410 0.391901310 C13 C 1.019592470 0.681795230 0.372150910 C14 C 0.765548270 0.589290700 0.371234900 C15 C 0.686451510 0.452738290 0.372627740 C16 C 0.625416760 0.417211190 0.448066150 C17 C 0.640300870 0.515632450 0.525262740 C18 C 0.719762490 0.653264200 0.524355730 C19 C 0.781992540 0.685553020 0.443229360 C20 C 0.768956060 0.461736440 0.229140340 C21 C 0.688534920 0.374631610 0.285616220 C22 C 0.630069210 0.242594760 0.253544410 C23 C 0.648919500 0.191454800 0.164125160 C24 C 0.729729590 0.278526070 0.106896540 C25 C 0.789160490 0.416827130 0.143875030 C26 C 0.747335950 0.227977550 0.020389140 C27 C 0.688993420 0.090658960 -0.017579690 C28 C 0.592098320 0.058713690 0.128208330 C29 C 0.733540470 0.747803760 0.599486290 C30 C 0.672370240 0.717562610 0.680808880 C31 C 0.580792650 0.485256720 0.603395590 C32 C 0.600155750 0.673545210 0.044415500 C33 C 0.596797030 0.747615480 -0.019548970 C34 C 0.809016820 0.897892790 0.025314870 C35 C 1.212639410 0.767861810 0.454874960 C36 C 1.335440380 0.861346210 0.475440240 C37 C 1.311586670 0.975281540 0.362109880 H1 H 0.996766810 0.950618950 0.131398370 H2 H 0.621830840 0.545485600 0.167640800 H3 H 1.162003630 0.976062220 0.242125950 H4 H 0.980559070 0.600774160 0.408097990 H5 H 0.565467160 0.315327560 0.450829310 H6 H 0.841622800 0.787692590 0.441313250 H7 H 0.569203510 0.175091620 0.294606250 H8 H 0.849759980 0.483245100 0.102177870 H9 H 0.519906510 0.385335900 0.610004970 H10 H 0.792467470 0.850515070 0.599516560 H11 H 0.807288190 0.291928400 -0.022760500 H12 H 0.530449460 -0.013163290 0.166050060 H13 H 0.569492560 -0.084050480 0.018092640 H14 H 0.552546620 0.556726150 0.731958820 H15 H 1.463202060 1.030370620 0.437461200 H16 H 1.356293870 1.058628260 0.328785100 H17 H 1.176073060 0.688062500 0.491773310 H18 H 0.708226120 0.914123280 -0.068478250 H19 H 0.886772210 0.986328190 0.014137140 H20 H 0.517918900 0.586700320 0.050692000 N1 N 0.596499310 0.579864930 0.675014460 N2 N 0.611499740 0.013323490 0.043858930 N3 N 0.709002100 0.860599120 -0.023569380 N4 N 1.376519160 0.963372160 0.423750320 O1 O 0.697544360 0.035193010 -0.092525640 O2 O 0.677470890 0.792185840 0.750784700 O3 O 0.513327110 0.726240840 -0.068418650 O4 O 1.405245730 0.863572240 0.529282370 #END data_SH1_00806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.4199 _cell_length_b 32.201 _cell_length_c 12.5747 _cell_angle_alpha 90.0 _cell_angle_beta 103.0529 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.886519670 0.606870810 0.112357890 C2 C 0.920548950 0.606444000 -0.002422190 C3 C 0.877856840 0.566575550 -0.053636960 C4 C 0.898602730 0.559451540 -0.156728130 C5 C 0.962564480 0.591568560 -0.213309140 C6 C 1.005797550 0.631774100 -0.162283110 C7 C 0.981599370 0.637706980 -0.053575450 C8 C 0.819847080 0.562991240 0.121212590 C9 C 0.816183560 0.539968860 0.022065600 C10 C 0.760723430 0.499971720 0.012508700 C11 C 0.706577230 0.481146950 0.100876700 C12 C 0.709912870 0.504127520 0.200913920 C13 C 0.769452180 0.546165990 0.206889170 C14 C 1.037739190 0.616820650 0.202286590 C15 C 1.008633240 0.653012620 0.263091660 C16 C 1.128066460 0.667343670 0.347370550 C17 C 1.281315770 0.646374230 0.374856120 C18 C 1.311481570 0.609927010 0.314025090 C19 C 1.181697030 0.596082420 0.225968830 C20 C 0.767938780 0.641235330 0.128332260 C21 C 0.843427120 0.667963550 0.217804420 C22 C 0.758739090 0.700769270 0.246127150 C23 C 0.595676770 0.708433900 0.186886710 C24 C 0.518903540 0.681664670 0.096743330 C25 C 0.613313540 0.647520600 0.070167070 C26 C 0.360923950 0.689366820 0.039897140 C27 C 0.265077950 0.723188380 0.065140070 C28 C 0.504355640 0.741179450 0.212005230 C29 C 1.460330360 0.589846780 0.341320770 C30 C 1.590932060 0.603165010 0.428661200 C31 C 1.406460940 0.659514530 0.459351060 C32 C 1.067666750 0.662664390 -0.217794500 C33 C 1.092607180 0.657338330 -0.325997090 C34 C 0.986099300 0.586063910 -0.317734800 C35 C 0.657181050 0.485604480 0.286002750 C36 C 0.597539980 0.443810260 0.281562630 C37 C 0.649270720 0.440779030 0.095649050 H1 H 0.867482650 0.529779660 -0.197001690 H2 H 1.013152380 0.667492690 -0.014236050 H3 H 0.756733220 0.482012750 -0.061092580 H4 H 0.772832680 0.563780240 0.280863280 H5 H 1.109274390 0.694461100 0.394308880 H6 H 1.201995080 0.568955010 0.179689210 H7 H 0.812663640 0.721305570 0.312998370 H8 H 0.558043920 0.627226380 0.003192700 H9 H 1.394613400 0.686362570 0.508943000 H10 H 1.484027500 0.562691620 0.296570550 H11 H 0.302649590 0.669633070 -0.027329210 H12 H 0.551837810 0.762663300 0.277845140 H13 H 0.285228180 0.771721280 0.173830620 H14 H 1.640378140 0.649030190 0.545429510 H15 H 0.557321870 0.394268990 0.175497330 H16 H 0.642548780 0.421400750 0.024311380 H17 H 0.659159220 0.502434770 0.360810370 H18 H 1.063329110 0.612519050 -0.445500870 H19 H 0.957227700 0.557131980 -0.361888940 H20 H 1.100225550 0.692699950 -0.180561860 N1 N 1.549389210 0.639186950 0.483413940 N2 N 0.351217560 0.747659530 0.154877520 N3 N 1.046494450 0.616823340 -0.369025490 N4 N 0.599087300 0.423857700 0.180028260 O1 O 0.125529530 0.732948360 0.020979410 O2 O 1.726512490 0.588019120 0.459933520 O3 O 1.145972790 0.682186590 -0.382591010 O4 O 0.548172400 0.424349590 0.351039570 #END data_SH1_00807 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.9965 _cell_length_b 13.1863 _cell_length_c 19.0895 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655903710 0.382121960 0.675504100 C2 C 0.641729590 0.289069790 0.633562270 C3 C 0.603798610 0.247712100 0.663064290 C4 C 0.585700730 0.164156400 0.633585700 C5 C 0.604469910 0.118137390 0.573628120 C6 C 0.642645460 0.159344640 0.543646210 C7 C 0.660468460 0.247468370 0.576648950 C8 C 0.622018370 0.389477240 0.732102140 C9 C 0.591727160 0.309198700 0.723400650 C10 C 0.558713960 0.301616130 0.768469310 C11 C 0.554367890 0.373339130 0.824034430 C12 C 0.584733390 0.454338640 0.833116140 C13 C 0.618944140 0.458998820 0.784243010 C14 C 0.700158940 0.371572470 0.705494660 C15 C 0.726432460 0.453067100 0.680589980 C16 C 0.767292280 0.458222710 0.701021080 C17 C 0.783791100 0.382779990 0.747006170 C18 C 0.757532700 0.300540260 0.772288040 C19 C 0.714706990 0.298531700 0.749212100 C20 C 0.659708000 0.478361970 0.630838170 C21 C 0.701663420 0.518456110 0.634873110 C22 C 0.711920610 0.604404010 0.598815490 C23 C 0.680997310 0.654153280 0.557251620 C24 C 0.638706220 0.614241960 0.552941390 C25 C 0.629491570 0.523503930 0.591927810 C26 C 0.608996020 0.663004500 0.512527010 C27 C 0.617580230 0.753359380 0.473365680 C28 C 0.689651650 0.741328290 0.519677650 C29 C 0.773821690 0.227869640 0.816812770 C30 C 0.816354770 0.228603140 0.840337180 C31 C 0.824897370 0.384290360 0.769368390 C32 C 0.660569440 0.114187760 0.485576100 C33 C 0.643292180 0.026466110 0.452023330 C34 C 0.587504840 0.033480980 0.541689300 C35 C 0.580229990 0.523409930 0.887100690 C36 C 0.546399670 0.519990570 0.936245200 C37 C 0.521581360 0.369267160 0.871155260 H1 H 0.557211090 0.131626200 0.654744530 H2 H 0.688933820 0.279248450 0.555005420 H3 H 0.535535060 0.242027270 0.763064880 H4 H 0.641894240 0.518888430 0.790204560 H5 H 0.787678340 0.518654620 0.683055640 H6 H 0.694659860 0.237758530 0.767525830 H7 H 0.743208620 0.636053840 0.600972910 H8 H 0.598114930 0.492649850 0.589345030 H9 H 0.846654780 0.442731520 0.753149780 H10 H 0.754543690 0.166350410 0.835935850 H11 H 0.577429010 0.633928410 0.508960250 H12 H 0.720304490 0.776279940 0.519864440 H13 H 0.666567000 0.850354210 0.453637600 H14 H 0.869732290 0.314021320 0.828755510 H15 H 0.494156300 0.434192060 0.957212050 H16 H 0.497548110 0.311508080 0.868314100 H17 H 0.602654970 0.583982160 0.894322860 H18 H 0.593189790 -0.070244050 0.462280520 H19 H 0.559136570 -0.002197060 0.560513260 H20 H 0.688980730 0.144256140 0.462849910 N1 N 0.839582930 0.312327060 0.812646210 N2 N 0.659951310 0.786538680 0.480995930 N3 N 0.605831900 -0.008249020 0.485339100 N4 N 0.518267980 0.437757710 0.922930790 O1 O 0.594034320 0.802593370 0.436179390 O2 O 0.834056580 0.168943840 0.879300450 O3 O 0.656270070 -0.019534910 0.400894060 O4 O 0.539270650 0.576399380 0.985594840 #END data_SH1_00808 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.6102 _cell_length_b 17.9081 _cell_length_c 40.5191 _cell_angle_alpha 90.0 _cell_angle_beta 17.9566 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334404740 0.410821510 0.204798430 C2 C 0.190770040 0.379623210 0.316129890 C3 C 0.177836870 0.412995050 0.356864380 C4 C 0.057521740 0.393001760 0.455338990 C5 C -0.054959310 0.339076470 0.517504770 C6 C -0.042698660 0.305254170 0.477029520 C7 C 0.086205610 0.328227340 0.372834190 C8 C 0.402101990 0.465565610 0.186313970 C9 C 0.307236130 0.465624110 0.277377120 C10 C 0.346798460 0.510658700 0.277641520 C11 C 0.482074650 0.557511260 0.187612420 C12 C 0.578112920 0.557747700 0.095675580 C13 C 0.531421580 0.509281500 0.099348080 C14 C 0.451475860 0.350296690 0.118314030 C15 C 0.474630230 0.352460970 0.067993250 C16 C 0.574834130 0.303045240 -0.011672330 C17 C 0.656251280 0.249437870 -0.044750920 C18 C 0.633540570 0.246931670 0.005525170 C19 C 0.526703560 0.300197760 0.089073480 C20 C 0.293230440 0.447795230 0.198459460 C21 C 0.377726720 0.412160930 0.117071650 C22 C 0.358196540 0.436506550 0.098046880 C23 C 0.254043920 0.497196760 0.158954570 C24 C 0.168609790 0.533335000 0.240997150 C25 C 0.193320220 0.505593340 0.257918800 C26 C 0.068010680 0.592062020 0.299538970 C27 C 0.041899750 0.620433510 0.283850940 C28 C 0.229789900 0.524099240 0.143092160 C29 C 0.712978040 0.194793700 -0.027118680 C30 C 0.819735920 0.141343170 -0.110102560 C31 C 0.759038280 0.198130180 -0.124959890 C32 C -0.152252380 0.253077670 0.537880280 C33 C -0.281303540 0.229516450 0.641721940 C34 C -0.179036180 0.316773640 0.617639590 C35 C 0.708879220 0.603341840 0.008897990 C36 C 0.757184600 0.651938550 0.003790210 C37 C 0.527553560 0.604183080 0.183590400 H1 H 0.045186630 0.417241740 0.487749630 H2 H 0.097218890 0.303600410 0.341356220 H3 H 0.277494500 0.511738940 0.345046130 H4 H 0.601638920 0.508712580 0.031503800 H5 H 0.594270030 0.303508010 -0.050744690 H6 H 0.508285630 0.299157500 0.127489180 H7 H 0.420284990 0.410692090 0.037372790 H8 H 0.130611410 0.531866560 0.318762590 H9 H 0.782995980 0.195996020 -0.166739840 H10 H 0.696920250 0.192458830 0.009772150 H11 H 0.003859870 0.619346440 0.360787590 H12 H 0.288520400 0.500520340 0.083703540 H13 H 0.114019790 0.600609680 0.189426910 H14 H 0.909124020 0.110948280 -0.213279310 H15 H 0.687822610 0.681676770 0.095593200 H16 H 0.462925230 0.607570470 0.248477510 H17 H 0.781153600 0.603940800 -0.059932060 H18 H -0.373635250 0.249916340 0.747635060 H19 H -0.197200270 0.339060770 0.653984240 H20 H -0.144207120 0.227568580 0.508503770 N1 N 0.834058300 0.148325990 -0.154464280 N2 N 0.131088510 0.581271560 0.201575030 N3 N -0.283120120 0.265923060 0.674363510 N4 N 0.655363130 0.647673060 0.097862690 O1 O -0.043426930 0.671572110 0.330374030 O2 O 0.895816180 0.093065060 -0.145327460 O3 O -0.384428950 0.184250170 0.702262170 O4 O 0.869550270 0.694329190 -0.068042920 #END data_SH1_00809 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.5091 _cell_length_b 16.2045 _cell_length_c 26.5186 _cell_angle_alpha 90.0 _cell_angle_beta 35.9117 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214113010 0.590992710 0.293850000 C2 C 0.343520040 0.593180480 0.196274480 C3 C 0.361097230 0.675816570 0.168816840 C4 C 0.470498940 0.691650840 0.083907710 C5 C 0.567005620 0.626189430 0.022701000 C6 C 0.549985080 0.542863550 0.049862520 C7 C 0.433029040 0.529421300 0.140040550 C8 C 0.159678150 0.681197510 0.319173250 C9 C 0.248532240 0.729713560 0.244070820 C10 C 0.218856810 0.812140260 0.252142420 C11 C 0.099842040 0.849877120 0.335028710 C12 C 0.009938130 0.801436520 0.410905930 C13 C 0.045726380 0.714844590 0.398953580 C14 C 0.081560930 0.530097610 0.340309780 C15 C 0.065272630 0.470193950 0.387542830 C16 C -0.046499250 0.409934460 0.433766480 C17 C -0.146771830 0.406587270 0.435076410 C18 C -0.131068050 0.466674120 0.387697900 C19 C -0.011485490 0.528908790 0.340003160 C20 C 0.271732000 0.559484680 0.319623950 C21 C 0.181724770 0.488186700 0.374873720 C22 C 0.213840140 0.450155030 0.405442620 C23 C 0.336564200 0.481244890 0.382480700 C24 C 0.427645550 0.552978140 0.326903270 C25 C 0.389154490 0.590811030 0.296421120 C26 C 0.546263870 0.582580950 0.305049350 C27 C 0.586278230 0.545755940 0.334744570 C28 C 0.374118370 0.445179690 0.411541550 C29 C -0.228789360 0.462882570 0.389402160 C30 C -0.348436630 0.401410300 0.436482620 C31 C -0.261868870 0.346969540 0.480770090 C32 C 0.644035090 0.479909900 -0.009939260 C33 C 0.761031640 0.492095230 -0.099934630 C34 C 0.679550140 0.638700380 -0.064004720 C35 C -0.105057930 0.838593590 0.490879840 C36 C -0.142336820 0.924664000 0.504039680 C37 C 0.064893660 0.933017190 0.346937240 H1 H 0.486020420 0.753176470 0.061635050 H2 H 0.418683300 0.467675710 0.161473930 H3 H 0.283939130 0.849944110 0.196743070 H4 H -0.020128030 0.677744610 0.454809260 H5 H -0.061120270 0.364209750 0.469784510 H6 H 0.001951180 0.574233170 0.304276330 H7 H 0.147962100 0.396511370 0.447036650 H8 H 0.455825860 0.644373390 0.254916520 H9 H -0.281795670 0.299812420 0.517861180 H10 H -0.218084580 0.507308730 0.354367780 H11 H 0.614760610 0.635929900 0.263723800 H12 H 0.312396740 0.391553580 0.453168830 H13 H 0.516904880 0.448918190 0.410477010 H14 H -0.438539740 0.301406120 0.514502290 H15 H -0.072510080 1.027827380 0.433786820 H16 H 0.125973240 0.973710960 0.294037320 H17 H -0.172646960 0.803099240 0.547764210 H18 H 0.850840970 0.585694850 -0.183544860 H19 H 0.700210920 0.698747960 -0.089881640 H20 H 0.632324060 0.417672860 0.009597870 N1 N -0.354552390 0.345295140 0.480862250 N2 N 0.490185990 0.475728800 0.388901880 N3 N 0.768695450 0.575970070 -0.120157610 N4 N -0.047677800 0.966886440 0.425658020 O1 O 0.687822810 0.566348840 0.319793000 O2 O -0.440853140 0.392049630 0.442641510 O3 O 0.850194450 0.441592960 -0.158206880 O4 O -0.240626480 0.963924360 0.571095270 #END data_SH1_00810 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.566 _cell_length_b 15.5672 _cell_length_c 23.5016 _cell_angle_alpha 90.0 _cell_angle_beta 117.7084 _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 0.242420600 0.929195730 0.186286590 C2 C 0.188811950 0.979831790 0.137532110 C3 C 0.139419130 0.969234810 0.150855260 C4 C 0.086940250 1.009072610 0.113019590 C5 C 0.081262450 1.061068760 0.060394660 C6 C 0.130785160 1.072033220 0.046695590 C7 C 0.185112120 1.028707850 0.087995630 C8 C 0.218364280 0.888555410 0.228866700 C9 C 0.157516030 0.913347980 0.206784970 C10 C 0.127398270 0.884136920 0.238055060 C11 C 0.156376300 0.829132900 0.292526730 C12 C 0.217611090 0.803909460 0.315025800 C13 C 0.247371960 0.836415040 0.280410370 C14 C 0.265392320 0.862986540 0.154942220 C15 C 0.326654410 0.879656900 0.172645490 C16 C 0.355947940 0.828039400 0.149867240 C17 C 0.325705060 0.757739790 0.108593380 C18 C 0.264047980 0.740566860 0.090574030 C19 C 0.235188220 0.796844390 0.115850750 C20 C 0.297112140 0.985430630 0.223797350 C21 C 0.346077070 0.954635600 0.214806010 C22 C 0.399369530 0.995661290 0.244118340 C23 C 0.406314340 1.068937550 0.283558900 C24 C 0.357230790 1.100297780 0.292831050 C25 C 0.302013920 1.054801700 0.260903990 C26 C 0.364427660 1.171328080 0.331120930 C27 C 0.419028320 1.217435480 0.363272040 C28 C 0.459234790 1.112921900 0.314351610 C29 C 0.235172880 0.672309930 0.050576700 C30 C 0.263151540 0.615621240 0.024948960 C31 C 0.353178790 0.703444480 0.084161030 C32 C 0.124813810 1.122523850 -0.004394320 C33 C 0.071109630 1.166130400 -0.046018190 C34 C 0.029199400 1.102848990 0.020547220 C35 C 0.245261510 0.750617990 0.367832920 C36 C 0.216369970 0.717633600 0.402887520 C37 C 0.128031960 0.797688020 0.325977220 H1 H 0.049177190 1.002143800 0.122011100 H2 H 0.222516500 1.036150080 0.078509230 H3 H 0.081670960 0.901815940 0.222431980 H4 H 0.293050310 0.818280810 0.296495680 H5 H 0.401962460 0.839192870 0.162443340 H6 H 0.189208890 0.785027070 0.102924880 H7 H 0.436834460 0.973812230 0.238137130 H8 H 0.264922460 1.077264000 0.267271280 H9 H 0.399001620 0.711476130 0.095079250 H10 H 0.189286330 0.658966590 0.036876650 H11 H 0.328178520 1.195193890 0.338337140 H12 H 0.498080230 1.094040650 0.310122180 H13 H 0.503432970 1.213508150 0.373533430 H14 H 0.344117370 0.598355250 0.027754510 H15 H 0.135276370 0.723308540 0.401274150 H16 H 0.082441930 0.813169530 0.312569650 H17 H 0.290825010 0.731459220 0.384970750 H18 H -0.013196220 1.181726560 -0.057556630 H19 H -0.009891420 1.098263690 0.027224390 H20 H 0.161398830 1.131109890 -0.015005360 N1 N 0.323648000 0.637796150 0.045433350 N2 N 0.464510530 1.181675010 0.351165310 N3 N 0.025106630 1.151356900 -0.028616990 N4 N 0.156381250 0.746052100 0.377065400 O1 O 0.430478560 1.280486950 0.397997940 O2 O 0.242255280 0.553790910 -0.010531340 O3 O 0.060759030 1.212051420 -0.092223590 O4 O 0.236161230 0.670489720 0.449833890 #END data_SH1_00811 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9022 _cell_length_b 12.3107 _cell_length_c 16.0214 _cell_angle_alpha 96.4668 _cell_angle_beta 74.643 _cell_angle_gamma 120.7565 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172754050 0.841166310 0.242230220 C2 C 0.035689910 0.727762540 0.283295560 C3 C -0.046347430 0.770240940 0.344477850 C4 C -0.172999750 0.684192330 0.388647160 C5 C -0.223552870 0.552439660 0.373982540 C6 C -0.141563480 0.508985720 0.312500220 C7 C -0.008842870 0.603435210 0.267624070 C8 C 0.160220330 0.952925210 0.286496980 C9 C 0.029902880 0.908115830 0.346434100 C10 C -0.002538330 0.992419590 0.393017310 C11 C 0.092906570 1.124663330 0.382087160 C12 C 0.224263450 1.170457310 0.321880930 C13 C 0.253509740 1.077785980 0.274366730 C14 C 0.292410550 0.835477860 0.255919250 C15 C 0.381151300 0.839096320 0.173503040 C16 C 0.494623070 0.835019350 0.170767080 C17 C 0.524809210 0.827201270 0.249651520 C18 C 0.435965860 0.823529980 0.332841580 C19 C 0.317709950 0.828060840 0.332199810 C20 C 0.202671990 0.848468880 0.143200500 C21 C 0.326198880 0.847046490 0.104481180 C22 C 0.371773240 0.852787980 0.016462170 C23 C 0.296728310 0.860163010 -0.036814810 C24 C 0.172316820 0.861639750 0.001696110 C25 C 0.128657080 0.855418500 0.094731520 C26 C 0.100399030 0.868786840 -0.050494220 C27 C 0.142239250 0.875036700 -0.143179250 C28 C 0.338120470 0.866152240 -0.126214330 C29 C 0.466140350 0.815964830 0.408857140 C30 C 0.583326060 0.811353950 0.410790630 C31 C 0.638242510 0.822832030 0.250704840 C32 C -0.191486060 0.381168280 0.298789080 C33 C -0.323284790 0.285794490 0.342834400 C34 C -0.350942950 0.461251560 0.416882970 C35 C 0.315957050 1.298731690 0.311779500 C36 C 0.288669710 1.392357760 0.358488630 C37 C 0.065431630 1.214151400 0.427539870 H1 H -0.236627370 0.713655590 0.434945620 H2 H 0.053730260 0.572780450 0.221527950 H3 H -0.099736020 0.961194470 0.438448040 H4 H 0.350970730 1.110188900 0.229178430 H5 H 0.562908730 0.837597290 0.109705790 H6 H 0.250279990 0.825407500 0.393629120 H7 H 0.464245710 0.851866720 -0.014217930 H8 H 0.036112960 0.856428760 0.124592980 H9 H 0.709908080 0.825111560 0.191789670 H10 H 0.400690730 0.813187160 0.471114650 H11 H 0.007677910 0.869943730 -0.022487260 H12 H 0.429504110 0.865554320 -0.160346080 H13 H 0.296573700 0.877352730 -0.240173370 H14 H 0.747454210 0.812328910 0.326050380 H15 H 0.136151160 1.402845480 0.449531230 H16 H -0.029813320 1.188502330 0.473710440 H17 H 0.413998920 1.333807610 0.267140660 H18 H -0.489339910 0.271812560 0.433528780 H19 H -0.418807670 0.485112150 0.463754100 H20 H -0.131292850 0.347825220 0.253170190 N1 N 0.664145220 0.815496040 0.325887570 N2 N 0.265511660 0.873012900 -0.174740230 N3 N -0.395902920 0.337951950 0.401817020 N4 N 0.157121990 1.337962030 0.415958620 O1 O 0.087375190 0.881539800 -0.195468520 O2 O 0.619990490 0.804640440 0.473455950 O3 O -0.377678150 0.171079400 0.336026690 O4 O 0.361258420 1.507262580 0.354929250 #END data_SH1_00812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8268 _cell_length_b 11.4851 _cell_length_c 37.0335 _cell_angle_alpha 90.0 _cell_angle_beta 125.9148 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330363570 0.746751350 0.087143260 C2 C 0.394193430 0.625921500 0.092903930 C3 C 0.540998040 0.626853670 0.129367510 C4 C 0.618429950 0.527643770 0.140296480 C5 C 0.553493560 0.423388770 0.115515130 C6 C 0.405785970 0.421792370 0.078774060 C7 C 0.328843780 0.528593680 0.068602510 C8 C 0.456391300 0.816771480 0.124208120 C9 C 0.579082140 0.743715210 0.148538080 C10 C 0.703566090 0.788893670 0.183153970 C11 C 0.711540790 0.908396510 0.195081790 C12 C 0.588489590 0.982451970 0.170745320 C13 C 0.459871610 0.930659280 0.134549880 C14 C 0.262867090 0.798404690 0.040532920 C15 C 0.117460860 0.824225920 0.019898290 C16 C 0.037255310 0.871081370 -0.021941670 C17 C 0.097926530 0.894288860 -0.045052630 C18 C 0.244205290 0.868534600 -0.024493280 C19 C 0.324185860 0.819224200 0.019631800 C20 C 0.207989330 0.745877320 0.090927120 C21 C 0.083855700 0.792057670 0.050755690 C22 C -0.037876230 0.799164030 0.047040840 C23 C -0.041563750 0.760754470 0.083008240 C24 C 0.082960480 0.714179740 0.123541460 C25 C 0.208564750 0.708557480 0.125794350 C26 C 0.078248830 0.677207840 0.158175060 C27 C -0.045760380 0.682113600 0.156543260 C28 C -0.161882850 0.765917250 0.081048940 C29 C 0.301935400 0.891356020 -0.047164840 C30 C 0.224008170 0.940388470 -0.091089690 C31 C 0.021667210 0.941655740 -0.087439410 C32 C 0.343926200 0.320361000 0.054986220 C33 C 0.418784190 0.213253460 0.064613710 C34 C 0.626825290 0.320524400 0.125118600 C35 C 0.597350640 1.098071730 0.182572820 C36 C 0.724403890 1.151149750 0.218486310 C37 C 0.834771040 0.958666950 0.229810590 H1 H 0.728864420 0.526055150 0.167535310 H2 H 0.218577990 0.529039460 0.041313480 H3 H 0.797234480 0.735861820 0.201957810 H4 H 0.367028440 0.984560990 0.116021820 H5 H -0.072210000 0.891264600 -0.038177120 H6 H 0.433439320 0.799439650 0.035489270 H7 H -0.132548510 0.833506180 0.017223550 H8 H 0.302453290 0.674085320 0.155767310 H9 H -0.087885340 0.963542110 -0.105252480 H10 H 0.410704470 0.872520010 -0.032162310 H11 H 0.170337160 0.642401560 0.188487230 H12 H -0.259374270 0.799334490 0.052153130 H13 H -0.250945840 0.733239420 0.113663070 H14 H 0.024808030 0.997284220 -0.139437830 H15 H 0.929949970 1.107424710 0.265786180 H16 H 0.931439720 0.909987540 0.249715850 H17 H 0.506390510 1.153940130 0.164676710 H18 H 0.617572670 0.148786260 0.108512770 H19 H 0.737167950 0.313808350 0.151908280 H20 H 0.234063910 0.318231870 0.027581720 N1 N 0.081450610 0.962584860 -0.108396200 N2 N -0.162350260 0.729150600 0.115387460 N3 N 0.563054810 0.223740420 0.101245980 N4 N 0.839242230 1.071322380 0.240303700 O1 O -0.062207580 0.652222860 0.184840060 O2 O 0.263540810 0.964090680 -0.114179330 O3 O 0.375531180 0.119031890 0.046041460 O4 O 0.744571060 1.251547170 0.231844820 #END data_SH1_00813 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0758 _cell_length_b 21.9018 _cell_length_c 20.7162 _cell_angle_alpha 90.0 _cell_angle_beta 37.0614 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186477780 0.794322530 0.805245010 C2 C 0.041851410 0.840480350 0.895284140 C3 C 0.095370750 0.866726180 0.931550800 C4 C -0.014486340 0.909140970 1.011764810 C5 C -0.181994630 0.927285690 1.059353370 C6 C -0.236749150 0.901068910 1.023263570 C7 C -0.116189900 0.856571220 0.938513160 C8 C 0.328280000 0.797014110 0.793976070 C9 C 0.270766290 0.840113510 0.869511850 C10 C 0.377623440 0.849648010 0.873069870 C11 C 0.545965110 0.816840620 0.801857330 C12 C 0.604732970 0.773389340 0.725619840 C13 C 0.487229530 0.764999290 0.725085630 C14 C 0.108257010 0.730148210 0.830559710 C15 C 0.141045640 0.710905230 0.749599180 C16 C 0.082264470 0.654860480 0.756677890 C17 C -0.011453120 0.615569310 0.844333100 C18 C -0.044931590 0.634627490 0.926113890 C19 C 0.019732890 0.694103780 0.914980160 C20 C 0.267493570 0.809659030 0.701165060 C21 C 0.238545820 0.759593320 0.670368280 C22 C 0.300227260 0.763706150 0.579552170 C23 C 0.393159230 0.817643930 0.515512170 C24 C 0.422795400 0.868217180 0.546004680 C25 C 0.355183660 0.861609730 0.642385870 C26 C 0.512940880 0.920253040 0.483420460 C27 C 0.581177720 0.927664350 0.387261470 C28 C 0.458416860 0.824273660 0.422853180 C29 C -0.135813930 0.596221620 1.010672270 C30 C -0.201183280 0.536885230 1.023108830 C31 C -0.073888310 0.558385650 0.855477400 C32 C -0.399267630 0.918955520 1.069903260 C33 C -0.520999860 0.963162410 1.154322630 C34 C -0.298389820 0.970001940 1.140788130 C35 C 0.768024430 0.741858500 0.657001470 C36 C 0.886747070 0.749596370 0.656358080 C37 C 0.659426910 0.824689000 0.801981990 H1 H 0.022601090 0.929540340 1.040450300 H2 H -0.154788370 0.836533280 0.910563280 H3 H 0.337516030 0.881766940 0.929055680 H4 H 0.528830830 0.732778800 0.668776560 H5 H 0.105171980 0.639330410 0.696922700 H6 H -0.004017300 0.709091180 0.975213350 H7 H 0.280219400 0.726745920 0.554671660 H8 H 0.376059700 0.898858080 0.666369480 H9 H -0.054898690 0.540504990 0.798327280 H10 H -0.161416680 0.609964440 1.071962220 H11 H 0.535705300 0.958156610 0.505398970 H12 H 0.442368570 0.788915480 0.394162770 H13 H 0.592663840 0.880000400 0.296413520 H14 H -0.206915990 0.480564710 0.946294450 H15 H 0.899301420 0.799244380 0.734733270 H16 H 0.626397740 0.856097400 0.856064160 H17 H 0.813024790 0.709416070 0.599956850 H18 H -0.539571430 1.017535800 1.243706970 H19 H -0.268434130 0.991854790 1.172590660 H20 H -0.441292610 0.899727240 1.043634480 N1 N -0.161645320 0.522375990 0.938762810 N2 N 0.545338530 0.875533430 0.364157210 N3 N -0.455145130 0.986213550 1.184097270 N4 N 0.817053060 0.793215400 0.734077090 O1 O 0.662175210 0.971181180 0.326079920 O2 O -0.282535880 0.499311920 1.093873110 O3 O -0.666900680 0.982346980 1.201206690 O4 O 1.032965390 0.724465930 0.599910650 #END data_SH1_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 24.6521 _cell_length_b 8.6076 _cell_length_c 22.2584 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.647907460 0.806525100 0.041256220 C2 C 0.606824440 0.681757640 0.022561110 C3 C 0.577540880 0.730740920 -0.030380780 C4 C 0.538777250 0.636457450 -0.054745500 C5 C 0.527439980 0.489683880 -0.027615780 C6 C 0.556751270 0.439605060 0.025673260 C7 C 0.597195740 0.543192150 0.049585850 C8 C 0.638954240 0.931973190 -0.006660300 C9 C 0.597217440 0.883951510 -0.048276490 C10 C 0.582767140 0.978965790 -0.094752970 C11 C 0.609112130 1.125542540 -0.101891450 C12 C 0.651154620 1.174650790 -0.060180540 C13 C 0.664884720 1.070322210 -0.011973090 C14 C 0.639386840 0.865697760 0.105560510 C15 C 0.687893650 0.842056600 0.140827040 C16 C 0.689120490 0.886694180 0.199703640 C17 C 0.642295520 0.956648920 0.226048040 C18 C 0.593332070 0.980819920 0.190828190 C19 C 0.594120290 0.931740530 0.129006110 C20 C 0.706464650 0.746628230 0.043563470 C21 C 0.728967150 0.769140930 0.102864770 C22 C 0.780943530 0.723680890 0.114838150 C23 C 0.812760670 0.653988810 0.068500730 C24 C 0.790385130 0.630963240 0.008708320 C25 C 0.735433670 0.680884490 -0.001599430 C26 C 0.821545270 0.563334290 -0.035843510 C27 C 0.876293890 0.512911640 -0.026434230 C28 C 0.865565010 0.605779130 0.078116790 C29 C 0.548207730 1.048685320 0.216777530 C30 C 0.546656480 1.098257490 0.278218880 C31 C 0.641282270 1.004057960 0.285401980 C32 C 0.545451920 0.297238730 0.051598510 C33 C 0.505352660 0.192604320 0.028450460 C34 C 0.488640710 0.389663540 -0.050366340 C35 C 0.676416720 1.316836330 -0.067504000 C36 C 0.663300520 1.422203970 -0.115191980 C37 C 0.596104220 1.226283140 -0.148097310 H1 H 0.516212650 0.670546770 -0.094489110 H2 H 0.619462360 0.507779200 0.089305550 H3 H 0.551545360 0.945607970 -0.126623600 H4 H 0.696142910 1.104997740 0.019570590 H5 H 0.725048880 0.870216360 0.227160320 H6 H 0.557969210 0.948828420 0.102050410 H7 H 0.798792700 0.739297750 0.159003740 H8 H 0.718072150 0.664655530 -0.045919300 H9 H 0.675929580 0.990544660 0.314906560 H10 H 0.511562400 1.067209150 0.190958300 H11 H 0.805280160 0.545665180 -0.080497620 H12 H 0.885460750 0.618421910 0.121254880 H13 H 0.933200420 0.505554040 0.041141310 H14 H 0.596281600 1.103921920 0.352524220 H15 H 0.611764380 1.436537090 -0.187705630 H16 H 0.565292760 1.199149850 -0.181198910 H17 H 0.707757910 1.354494380 -0.036710960 H18 H 0.450324970 0.179743530 -0.040889190 H19 H 0.464896020 0.417545050 -0.089894590 H20 H 0.567034180 0.258855650 0.091266000 N1 N 0.596665490 1.069557250 0.309010710 N2 N 0.894556840 0.540537220 0.033696970 N3 N 0.478813980 0.252272460 -0.023920480 N4 N 0.621555750 1.363465850 -0.153733490 O1 O 0.907452750 0.452214960 -0.062093570 O2 O 0.509411820 1.159024020 0.305778150 O3 O 0.492003730 0.064988460 0.047408270 O4 O 0.682726930 1.549737600 -0.126042520 #END data_SH1_00815 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.9071 _cell_length_b 27.2627 _cell_length_c 11.2143 _cell_angle_alpha 90.0 _cell_angle_beta 100.0878 _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 0.153076490 1.109624630 0.305858090 C2 C 0.119914550 1.095526860 0.217158000 C3 C 0.089782700 1.098639640 0.275975620 C4 C 0.057392540 1.087570690 0.213021890 C5 C 0.053539040 1.072950090 0.089124090 C6 C 0.083747020 1.069736390 0.029324240 C7 C 0.117291680 1.081788190 0.099627320 C8 C 0.138663100 1.121117380 0.421596440 C9 C 0.101262640 1.114312700 0.401157660 C10 C 0.083056900 1.122610450 0.492871740 C11 C 0.101185530 1.138006160 0.608660200 C12 C 0.138825740 1.144930330 0.629898550 C13 C 0.156790540 1.135699630 0.530317830 C14 C 0.180867760 1.069128090 0.322968590 C15 C 0.213075200 1.087176320 0.291835010 C16 C 0.241399700 1.056933280 0.300609220 C17 C 0.238960810 1.007537750 0.340638620 C18 C 0.206630700 0.989118570 0.372136790 C19 C 0.177550290 1.022447360 0.361327500 C20 C 0.172857480 1.152728500 0.261676170 C21 C 0.208169920 1.138367260 0.254299210 C22 C 0.230434080 1.171373790 0.216690610 C23 C 0.218601840 1.219992000 0.184821440 C24 C 0.183097230 1.234709160 0.192023870 C25 C 0.160675890 1.198567490 0.232191900 C26 C 0.171900880 1.281885660 0.160932300 C27 C 0.193830180 1.318350150 0.120759640 C28 C 0.240009040 1.254875090 0.146164890 C29 C 0.204547870 0.941219000 0.410814990 C30 C 0.233203120 0.907514860 0.422131380 C31 C 0.266799770 0.975344520 0.351225910 C32 C 0.079726670 1.055532900 -0.090698410 C33 C 0.046561630 1.043396880 -0.162113000 C34 C 0.021390820 1.061325090 0.021106810 C35 C 0.156128460 1.159853610 0.742377190 C36 C 0.138699320 1.169214710 0.842551720 C37 C 0.084081040 1.146926910 0.704679060 H1 H 0.034346870 1.089619880 0.255109310 H2 H 0.140112950 1.079601010 0.056529750 H3 H 0.054957270 1.117766020 0.479853320 H4 H 0.184864060 1.140670180 0.544481660 H5 H 0.265888170 1.069594880 0.277762480 H6 H 0.153227310 1.009352670 0.384414590 H7 H 0.257081330 1.161503240 0.210365940 H8 H 0.134112660 1.208887840 0.238136840 H9 H 0.291852270 0.985951350 0.329704810 H10 H 0.180608420 0.927147170 0.434487380 H11 H 0.145527190 1.293214050 0.165969290 H12 H 0.266820710 1.247098460 0.138100990 H13 H 0.244041370 1.325654180 0.088507090 H14 H 0.284290840 0.905739480 0.396605980 H15 H 0.089060330 1.167827320 0.882459000 H16 H 0.056083350 1.142692260 0.696946630 H17 H 0.184138700 1.165115230 0.759138180 H18 H -0.005115610 1.039229430 -0.144423680 H19 H -0.002484410 1.062719590 0.058325030 H20 H 0.102038790 1.053024270 -0.136063970 N1 N 0.263768030 0.929068620 0.389127780 N2 N 0.228183330 1.300340410 0.116744780 N3 N 0.018533380 1.047677420 -0.095289140 N4 N 0.101798840 1.161383480 0.812631150 O1 O 0.186851850 1.360817940 0.091130570 O2 O 0.234394750 0.864729960 0.455038450 O3 O 0.039895120 1.030496540 -0.267995850 O4 O 0.151151340 1.182423290 0.945143700 #END data_SH1_00816 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3503 _cell_length_b 11.4311 _cell_length_c 24.9712 _cell_angle_alpha 90.0 _cell_angle_beta 115.8426 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185561060 0.878998600 0.951666600 C2 C 0.069909970 0.903947110 0.914691920 C3 C 0.013709170 0.882239820 0.949645650 C4 C -0.090949620 0.899061700 0.925173330 C5 C -0.144224170 0.938099540 0.865017600 C6 C -0.088172070 0.960131270 0.829567110 C7 C 0.022011170 0.941094920 0.857425610 C8 C 0.189393380 0.840727430 1.011460450 C9 C 0.086873510 0.843535830 1.008901450 C10 C 0.072614990 0.812541000 1.057643470 C11 C 0.159437180 0.777485910 1.110949310 C12 C 0.262848260 0.774445740 1.113853080 C13 C 0.273729920 0.807909590 1.061287440 C14 C 0.228158730 0.786587690 0.923642720 C15 C 0.312643240 0.834479470 0.913857750 C16 C 0.362016010 0.766612280 0.889142630 C17 C 0.329662560 0.648427550 0.873112480 C18 C 0.244695280 0.599627690 0.882832930 C19 C 0.195232690 0.674748460 0.908997670 C20 C 0.254767510 0.984755010 0.956859990 C21 C 0.328934420 0.955825610 0.934195790 C22 C 0.398435730 1.037891770 0.934607370 C23 C 0.397263270 1.152061240 0.957505860 C24 C 0.322843660 1.181808900 0.980391720 C25 C 0.251287970 1.092231710 0.978971150 C26 C 0.322362690 1.292645050 1.002461700 C27 C 0.392948300 1.382924070 1.004236290 C28 C 0.465782930 1.238489580 0.958989250 C29 C 0.213979040 0.485059350 0.867151420 C30 C 0.262249280 0.408985530 0.841063260 C31 C 0.376862070 0.575820890 0.847970300 C32 C -0.140517380 0.997908280 0.771346510 C33 C -0.250124500 1.017330760 0.742863660 C34 C -0.250046540 0.956544060 0.838002570 C35 C 0.346407470 0.740370960 1.165699790 C36 C 0.337098620 0.706768220 1.218449160 C37 C 0.149495520 0.745229150 1.161587220 H1 H -0.134950070 0.883380680 0.950481600 H2 H 0.065088460 0.957083540 0.831668420 H3 H -0.003589590 0.813908990 1.056870980 H4 H 0.350268340 0.806171310 1.062627310 H5 H 0.425677310 0.800498950 0.881329290 H6 H 0.131718140 0.639860250 0.916572080 H7 H 0.454925610 1.018366700 0.917842310 H8 H 0.195240770 1.112832840 0.995858510 H9 H 0.440724640 0.604885240 0.839162430 H10 H 0.150831920 0.447886710 0.874201790 H11 H 0.267295440 1.315688470 1.019599170 H12 H 0.523783210 1.223989160 0.942869010 H13 H 0.513385570 1.407926590 0.981683670 H14 H 0.379831620 0.412426980 0.814930480 H15 H 0.224526740 0.689134540 1.248005710 H16 H 0.075399720 0.744912680 1.163389330 H17 H 0.423696710 0.737803670 1.168330710 H18 H -0.375682510 1.006569860 0.761904520 H19 H -0.297868880 0.942332060 0.861083170 H20 H -0.099534560 1.014565440 0.744575070 N1 N 0.344820790 0.464984230 0.833328490 N2 N 0.462916290 1.345150920 0.980775030 N3 N -0.298153430 0.993286770 0.781334050 N4 N 0.232526270 0.712637510 1.211125510 O1 O 0.399707760 1.483167320 1.022552120 O2 O 0.241886050 0.307127150 0.825518350 O3 O -0.304255000 1.050354250 0.692128690 O4 O 0.404819950 0.675349630 1.266402210 #END data_SH1_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 12.8584 _cell_length_b 21.6295 _cell_length_c 18.1002 _cell_angle_alpha 90.0 _cell_angle_beta 54.4743 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314240010 0.168005260 0.971027310 C2 C 0.216323450 0.125616410 1.048985880 C3 C 0.094270270 0.156458990 1.105182740 C4 C -0.006985340 0.126838990 1.178845390 C5 C 0.008596880 0.065402730 1.199843000 C6 C 0.131155140 0.034067240 1.143588980 C7 C 0.234805640 0.067282410 1.066758060 C8 C 0.235068590 0.226341630 0.988712190 C9 C 0.105745870 0.218134840 1.068271910 C10 C 0.018669510 0.264717740 1.096326300 C11 C 0.056225760 0.321371450 1.046638960 C12 C 0.186219070 0.329963510 0.966499690 C13 C 0.274300720 0.279480220 0.939777210 C14 C 0.432934560 0.180185380 0.969554330 C15 C 0.546923360 0.161019200 0.883720500 C16 C 0.663897150 0.167776470 0.867937980 C17 C 0.672683940 0.193829190 0.936618810 C18 C 0.558368920 0.213227740 1.023171190 C19 C 0.437449440 0.205116020 1.036424310 C20 C 0.372627080 0.139860580 0.876858580 C21 C 0.509994850 0.136324790 0.826960750 C22 C 0.581343760 0.112568010 0.741046950 C23 C 0.519425140 0.091323890 0.701052950 C24 C 0.381208430 0.094738270 0.750862860 C25 C 0.310405120 0.120158290 0.841141140 C26 C 0.322195600 0.074027540 0.711501360 C27 C 0.391042330 0.048588240 0.621759040 C28 C 0.586891330 0.066855700 0.614370650 C29 C 0.567943880 0.238409550 1.089225040 C30 C 0.687410410 0.246838690 1.077282040 C31 C 0.788542930 0.201748990 0.924303940 C32 C 0.145221980 -0.025431750 1.164532040 C33 C 0.043198410 -0.059219530 1.240697260 C34 C -0.090585780 0.033251630 1.273544960 C35 C 0.221595710 0.385013420 0.918863950 C36 C 0.135295540 0.435764200 0.944417160 C37 C -0.027921260 0.370038270 1.071962280 H1 H -0.099646960 0.148986590 1.222131300 H2 H 0.326899870 0.044643550 1.024037360 H3 H -0.079048220 0.259714670 1.155854160 H4 H 0.371653720 0.285054680 0.880185150 H5 H 0.750953060 0.153743660 0.804048950 H6 H 0.351172120 0.219313500 1.100552590 H7 H 0.684652810 0.109404860 0.702141870 H8 H 0.207244320 0.123074010 0.879301590 H9 H 0.878452860 0.188600680 0.861981620 H10 H 0.483452550 0.253000140 1.153875330 H11 H 0.219381680 0.076359670 0.747988430 H12 H 0.690058150 0.062564170 0.572435370 H13 H 0.576315690 0.029350800 0.514914190 H14 H 0.879244830 0.232016440 0.980494530 H15 H -0.052246910 0.458222940 1.042987730 H16 H -0.126524590 0.367660320 1.130731820 H17 H 0.318104360 0.391883070 0.859127640 H18 H -0.146384280 -0.047707500 1.345818220 H19 H -0.185068280 0.053020250 1.319058500 H20 H 0.236028660 -0.049172070 1.123105310 N1 N 0.793978380 0.226389910 0.990096000 N2 N 0.526144260 0.047214090 0.578445110 N3 N -0.073209040 -0.024504350 1.291696870 N4 N 0.010018250 0.422814360 1.023941880 O1 O 0.349524270 0.028986260 0.580312430 O2 O 0.707390980 0.268374940 1.130361860 O3 O 0.044414490 -0.111545650 1.265627110 O4 O 0.155619480 0.486150530 0.907867060 #END data_SH1_00818 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0351 _cell_length_b 22.9072 _cell_length_c 28.9675 _cell_angle_alpha 90.0 _cell_angle_beta 113.6018 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251954190 1.160344180 0.642396680 C2 C 0.122744580 1.185096990 0.620385970 C3 C 0.125900240 1.248134080 0.622098860 C4 C 0.020174020 1.279198000 0.604291750 C5 C -0.093076330 1.249037520 0.584050290 C6 C -0.096959200 1.185598920 0.582201590 C7 C 0.016954460 1.154913070 0.601434540 C8 C 0.329218600 1.215975470 0.656860620 C9 C 0.252331030 1.267042240 0.644430360 C10 C 0.302817670 1.321467480 0.654213460 C11 C 0.431652130 1.327508890 0.676725240 C12 C 0.509610310 1.276309160 0.689339660 C13 C 0.451935080 1.219962800 0.678276200 C14 C 0.275774740 1.118930590 0.686959860 C15 C 0.313409140 1.062342600 0.676487790 C16 C 0.339378660 1.018671850 0.711358270 C17 C 0.329118860 1.029309670 0.758064540 C18 C 0.291301420 1.086155720 0.768867550 C19 C 0.264979800 1.130686710 0.730884880 C20 C 0.280050230 1.121369270 0.605369420 C21 C 0.316022970 1.063835110 0.626526360 C22 C 0.345218800 1.022006350 0.599665330 C23 C 0.339938350 1.035495520 0.550704210 C24 C 0.303815150 1.093306970 0.529167350 C25 C 0.273979180 1.135819840 0.558996600 C26 C 0.298986320 1.105911690 0.481713920 C27 C 0.328331300 1.064181120 0.451469870 C28 C 0.368474810 0.994852920 0.521862070 C29 C 0.281665350 1.095999260 0.814221090 C30 C 0.307460150 1.052230200 0.852470290 C31 C 0.354283460 0.986721710 0.794703760 C32 C -0.207126850 1.156819310 0.562526630 C33 C -0.321402730 1.186603000 0.543216460 C34 C -0.202803350 1.278259390 0.565519490 C35 C 0.634278280 1.282647290 0.711128470 C36 C 0.693313960 1.338349680 0.722417970 C37 C 0.487604690 1.381507390 0.687451270 H1 H 0.020081120 1.326567640 0.605150920 H2 H 0.015821780 1.107592080 0.600359360 H3 H 0.247072960 1.360514820 0.645237650 H4 H 0.508627760 1.181288280 0.687425150 H5 H 0.367824260 0.975784320 0.704408670 H6 H 0.236637030 1.173349620 0.738280400 H7 H 0.372513680 0.978462500 0.614706650 H8 H 0.246858090 1.179167680 0.543547200 H9 H 0.383031140 0.943159940 0.789839890 H10 H 0.253603200 1.138151880 0.822636590 H11 H 0.272212350 1.148802330 0.465336580 H12 H 0.396262760 0.950752540 0.534933870 H13 H 0.383745370 0.978700620 0.455045750 H14 H 0.362474530 0.966494530 0.864926670 H15 H 0.649226030 1.425621770 0.716369400 H16 H 0.436587820 1.421936130 0.679328570 H17 H 0.693118200 1.244824740 0.720664730 H18 H -0.387930060 1.270520430 0.533202840 H19 H -0.208419900 1.325477500 0.565414780 H20 H -0.211028080 1.109614680 0.560973510 N1 N 0.343868830 0.997946520 0.838304630 N2 N 0.362699070 1.008742380 0.475911340 N3 N -0.307991660 1.248762130 0.546694870 N4 N 0.609015900 1.385896400 0.708637220 O1 O 0.327334340 1.070308200 0.409404050 O2 O 0.302130390 1.055877360 0.893615780 O3 O -0.423528800 1.165969780 0.525085920 O4 O 0.801748230 1.349206060 0.741472080 #END data_SH1_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 16.3468 _cell_length_b 10.1565 _cell_length_c 21.6052 _cell_angle_alpha 90.0 _cell_angle_beta 82.7434 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755738430 0.093656940 0.134184050 C2 C 0.694438040 -0.003506350 0.111125060 C3 C 0.612986530 0.053945140 0.116571910 C4 C 0.548736670 -0.016207280 0.098537850 C5 C 0.562592140 -0.146256280 0.074358100 C6 C 0.644404270 -0.204720760 0.068737510 C7 C 0.710003230 -0.126722100 0.088376010 C8 C 0.700594000 0.212713070 0.153379280 C9 C 0.616756900 0.186346660 0.142441650 C10 C 0.557167250 0.279785280 0.156368990 C11 C 0.578247980 0.403257420 0.181715570 C12 C 0.662498790 0.430490880 0.192850390 C13 C 0.722974850 0.328787080 0.177393490 C14 C 0.799304090 0.038912240 0.187532910 C15 C 0.887630470 0.040286330 0.170324300 C16 C 0.938458200 -0.004517240 0.211276310 C17 C 0.903801690 -0.052527690 0.270997810 C18 C 0.814960820 -0.054200800 0.288642260 C19 C 0.764106630 -0.005940360 0.243821670 C20 C 0.828619120 0.126484500 0.084685810 C21 C 0.905581140 0.093905370 0.107346520 C22 C 0.978590250 0.115347110 0.070484230 C23 C 0.978307170 0.169973940 0.009614650 C24 C 0.901087300 0.203010160 -0.013506300 C25 C 0.825868730 0.178537400 0.027151450 C26 C 0.901505170 0.255855290 -0.072534090 C27 C 0.975725380 0.280894850 -0.113660190 C28 C 1.050344920 0.193706170 -0.029664750 C29 C 0.782033400 -0.100894470 0.346599590 C30 C 0.831644410 -0.149319570 0.391810660 C31 C 0.952314320 -0.099002320 0.314258640 C32 C 0.657150850 -0.330750370 0.045265450 C33 C 0.592645400 -0.409864600 0.025490810 C34 C 0.499841700 -0.221680700 0.055417470 C35 C 0.682257920 0.550399810 0.217409950 C36 C 0.622926420 0.652793560 0.233081930 C37 C 0.520442800 0.501342820 0.196666440 H1 H 0.486975400 0.024702860 0.102155580 H2 H 0.771427140 -0.168711220 0.084520490 H3 H 0.493747570 0.262421120 0.148592960 H4 H 0.786121130 0.347342490 0.185383030 H5 H 1.004999650 -0.004536920 0.199480530 H6 H 0.697715640 -0.006448450 0.256164960 H7 H 1.037229730 0.091726860 0.086408660 H8 H 0.767690220 0.202577740 0.010697520 H9 H 1.019019410 -0.101353070 0.305048570 H10 H 0.715995220 -0.102557260 0.360194240 H11 H 0.844375610 0.280788390 -0.090191420 H12 H 1.110603310 0.172080910 -0.016266020 H13 H 1.101307120 0.262209210 -0.115165600 H14 H 0.954041260 -0.177456140 0.401498210 H15 H 0.499268000 0.687854130 0.231270410 H16 H 0.456283050 0.489507860 0.189916600 H17 H 0.744777010 0.571665050 0.225877360 H18 H 0.468316820 -0.398300490 0.019085910 H19 H 0.437036780 -0.185970570 0.057955850 H20 H 0.717800370 -0.375181000 0.040885770 N1 N 0.918040460 -0.143589100 0.370100420 N2 N 1.048246350 0.245167270 -0.086704630 N3 N 0.514643560 -0.343759260 0.032849320 N4 N 0.542010640 0.616576450 0.220446660 O1 O 0.983594200 0.326859240 -0.166341640 O2 O 0.809614540 -0.192630670 0.444019170 O3 O 0.596583120 -0.521459280 0.004191750 O4 O 0.633146460 0.761709230 0.254858400 #END data_SH1_00820 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4171 _cell_length_b 15.3371 _cell_length_c 25.1003 _cell_angle_alpha 90.0 _cell_angle_beta 80.4578 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.475305390 0.786498110 0.919327700 C2 C 0.543501310 0.767119760 0.892346080 C3 C 0.544537980 0.696250970 0.854284940 C4 C 0.600798880 0.668272190 0.825633330 C5 C 0.658370630 0.709407220 0.833540830 C6 C 0.657694630 0.780775680 0.871777530 C7 C 0.597194630 0.807806440 0.900950510 C8 C 0.437516470 0.719129190 0.892611210 C9 C 0.479639700 0.666868460 0.854444540 C10 C 0.455714650 0.602588920 0.825989210 C11 C 0.389020950 0.587474390 0.834198750 C12 C 0.346335780 0.639814220 0.872545480 C13 C 0.373915380 0.706706460 0.901510630 C14 C 0.465271820 0.778956020 0.981087590 C15 C 0.441720840 0.860282140 1.005662250 C16 C 0.429475940 0.867891080 1.060629070 C17 C 0.440070770 0.795159700 1.093506840 C18 C 0.463763500 0.713100480 1.069057010 C19 C 0.475922350 0.708453660 1.010975330 C20 C 0.454946070 0.880801590 0.911261130 C21 C 0.435400180 0.922646910 0.962905140 C22 C 0.415347240 1.007314540 0.965043470 C23 C 0.413852630 1.054003930 0.916054310 C24 C 0.433452730 1.012314320 0.863928260 C25 C 0.454172930 0.923017580 0.863873650 C26 C 0.431829900 1.058126030 0.816724990 C27 C 0.411363800 1.147015330 0.815971400 C28 C 0.394004550 1.139788200 0.915834500 C29 C 0.473856370 0.643060280 1.101268590 C30 C 0.462037910 0.646449150 1.159125180 C31 C 0.428478290 0.799202960 1.149316550 C32 C 0.713723570 0.820156750 0.879133470 C33 C 0.774373740 0.794157690 0.850477950 C34 C 0.716632970 0.683744870 0.805645820 C35 C 0.281819440 0.624641980 0.880186780 C36 C 0.253505670 0.558381770 0.851740090 C37 C 0.362237410 0.523318710 0.806507680 H1 H 0.602858510 0.615176340 0.796805120 H2 H 0.595773580 0.860932000 0.929632890 H3 H 0.486340460 0.562432470 0.797086010 H4 H 0.342812920 0.746381760 0.930275640 H5 H 0.411766630 0.928258930 1.080081680 H6 H 0.493611720 0.647780850 0.992029490 H7 H 0.400420170 1.040231330 1.003315630 H8 H 0.468958040 0.890862560 0.825374130 H9 H 0.410787200 0.857703210 1.170914160 H10 H 0.491475950 0.581693150 1.083477330 H11 H 0.446317590 1.027708260 0.777718040 H12 H 0.378593900 1.175899880 0.952784380 H13 H 0.378491430 1.244953270 0.869352180 H14 H 0.430254580 0.733301000 1.220096170 H15 H 0.280122500 0.463398150 0.794580170 H16 H 0.390465560 0.481300480 0.777204840 H17 H 0.249637150 0.663225440 0.908630060 H18 H 0.812508840 0.704389630 0.793287640 H19 H 0.721556510 0.631177420 0.776399640 H20 H 0.713746290 0.873329480 0.907490730 N1 N 0.438870720 0.729755810 1.179245170 N2 N 0.393092100 1.182128940 0.869133660 N3 N 0.770043650 0.723610730 0.813895940 N4 N 0.299330670 0.510543060 0.815033880 O1 O 0.407956980 1.193678480 0.777102020 O2 O 0.469147410 0.589239840 1.191463500 O3 O 0.826569250 0.823891320 0.853615920 O4 O 0.197617630 0.539190120 0.855138520 #END data_SH1_00821 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 14.4915 _cell_length_b 14.4915 _cell_length_c 70.6086 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689783390 0.073872760 0.057985280 C2 C 0.785491060 0.087966120 0.049175610 C3 C 0.777035400 0.110230650 0.029305410 C4 C 0.854309480 0.125595850 0.018684900 C5 C 0.943181380 0.119510620 0.027328300 C6 C 0.952227590 0.097137040 0.047319800 C7 C 0.868701620 0.081579670 0.057884700 C8 C 0.625781350 0.090464070 0.041024440 C9 C 0.679239790 0.111766360 0.024314410 C10 C 0.635681490 0.129032010 0.007527670 C11 C 0.537298110 0.125898330 0.006616010 C12 C 0.483039740 0.104504000 0.023376200 C13 C 0.532240030 0.086840860 0.040713230 C14 C 0.677338530 -0.021534640 0.067032710 C15 C 0.653566630 -0.012268060 0.086813780 C16 C 0.639304130 -0.089162000 0.097614070 C17 C 0.648012740 -0.178438060 0.089244870 C18 C 0.671913160 -0.188298420 0.069344380 C19 C 0.686236890 -0.105148330 0.058583120 C20 C 0.670544530 0.138606280 0.074710130 C21 C 0.649409700 0.085791740 0.091515150 C22 C 0.630013720 0.130057060 0.108124950 C23 C 0.630782850 0.228538180 0.108759460 C24 C 0.651990820 0.282152000 0.091902440 C25 C 0.671930360 0.232219830 0.074758530 C26 C 0.652560290 0.377502540 0.092671930 C27 C 0.632904420 0.428398390 0.109600260 C28 C 0.611697420 0.276906950 0.125182710 C29 C 0.680166450 -0.275082410 0.061378420 C30 C 0.666183240 -0.358606160 0.071860000 C31 C 0.634333150 -0.258570010 0.099504310 C32 C 1.038626770 0.091406310 0.055550690 C33 C 1.122514520 0.106653360 0.045267470 C34 C 1.023669910 0.134373870 0.017257640 C35 C 0.387790610 0.101654290 0.022339120 C36 C 0.337619510 0.119030220 0.005215710 C37 C 0.489631500 0.142787470 -0.009993900 H1 H 0.849826130 0.142426770 0.003734230 H2 H 0.874110530 0.064823660 0.072810950 H3 H 0.674245180 0.145197220 -0.005225750 H4 H 0.492920930 0.070766440 0.053356160 H5 H 0.621386460 -0.084072280 0.112503180 H6 H 0.704115470 -0.111158570 0.043721540 H7 H 0.613925850 0.091985100 0.120944530 H8 H 0.687887650 0.271056340 0.062046560 H9 H 0.616333270 -0.257691780 0.114399600 H10 H 0.697920510 -0.283183480 0.046579910 H11 H 0.668258600 0.418059010 0.080207010 H12 H 0.595206490 0.242575290 0.138390590 H13 H 0.598875190 0.404432180 0.137463560 H14 H 0.632842190 -0.399979070 0.098886120 H15 H 0.362698450 0.151830450 -0.022668470 H16 H 0.524473540 0.159238860 -0.023147340 H17 H 0.346759480 0.085797940 0.034729930 H18 H 1.164950410 0.139184550 0.018268890 H19 H 1.023394300 0.151378680 0.002312200 H20 H 1.046126220 0.074802600 0.070418710 N1 N 0.642978580 -0.341651670 0.091264200 N2 N 0.612928310 0.369571380 0.125371540 N3 N 1.106357990 0.128188300 0.025753700 N4 N 0.397042040 0.139379960 -0.010440920 O1 O 0.631382450 0.511920650 0.111949240 O2 O 0.671568360 -0.438395220 0.066377480 O3 O 1.202025740 0.103495200 0.050989890 O4 O 0.254259730 0.118442400 0.002626830 #END data_SH1_00822 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.5089 _cell_length_b 12.4656 _cell_length_c 13.4551 _cell_angle_alpha 90.0 _cell_angle_beta 86.1165 _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 0.370984100 0.166021270 0.685406520 C2 C 0.347031200 0.045234630 0.697740250 C3 C 0.393515260 -0.011461220 0.608911880 C4 C 0.381703180 -0.120425520 0.603964090 C5 C 0.323289640 -0.177691030 0.686900220 C6 C 0.276285430 -0.121168610 0.776552010 C7 C 0.291030900 -0.006376170 0.778014770 C8 C 0.436101270 0.172238590 0.580056100 C9 C 0.448063530 0.066306420 0.536852400 C10 C 0.503652640 0.053429060 0.442873390 C11 C 0.549699120 0.145070990 0.387841980 C12 C 0.537986220 0.251936480 0.430842730 C13 C 0.478673390 0.261186330 0.530091380 C14 C 0.248880750 0.233396890 0.698435910 C15 C 0.259000990 0.310756650 0.777473300 C16 C 0.160291090 0.379297680 0.801616510 C17 C 0.047453140 0.373974600 0.748370480 C18 C 0.036591040 0.296326650 0.668727830 C19 C 0.143249490 0.225926260 0.646192890 C20 C 0.451924810 0.213196010 0.765415340 C21 C 0.383330070 0.298384490 0.818489760 C22 C 0.438235030 0.351638350 0.893315850 C23 C 0.563441330 0.322612680 0.918623590 C24 C 0.633058190 0.236958570 0.865531230 C25 C 0.570997360 0.183367240 0.787307720 C26 C 0.754265060 0.209473940 0.890643840 C27 C 0.817565720 0.261873000 0.968257050 C28 C 0.623570730 0.373772190 0.993686950 C29 C -0.073107840 0.291847780 0.617623770 C30 C -0.180222140 0.361224500 0.638989140 C31 C -0.055319400 0.441377690 0.769649960 C32 C 0.219853130 -0.177398750 0.856447230 C33 C 0.204333960 -0.291618640 0.856368380 C34 C 0.308840000 -0.287949070 0.685957550 C35 C 0.582908250 0.340152480 0.376910010 C36 C 0.642193530 0.332534020 0.278063540 C37 C 0.606748010 0.136721900 0.292477970 H1 H 0.415835390 -0.164891020 0.538104890 H2 H 0.256546450 0.037117130 0.844253230 H3 H 0.513787080 -0.025269810 0.408736740 H4 H 0.469111070 0.340252120 0.563365110 H5 H 0.165508360 0.438126460 0.860672700 H6 H 0.136854770 0.167496600 0.587034610 H7 H 0.388728120 0.415912120 0.934317540 H8 H 0.621473910 0.119296910 0.746895310 H9 H -0.055454750 0.501591610 0.827748770 H10 H -0.082159360 0.234360010 0.558217670 H11 H 0.806901940 0.145842730 0.851597200 H12 H 0.578784380 0.438415040 1.037069640 H13 H 0.784719330 0.382688760 1.071018590 H14 H -0.235111500 0.484275980 0.734432580 H15 H 0.690856200 0.217444740 0.172617530 H16 H 0.619395070 0.060300570 0.254703750 H17 H 0.574659500 0.420041080 0.408223020 H18 H 0.243319960 -0.420511950 0.763711440 H19 H 0.341077260 -0.336444550 0.622308840 H20 H 0.184553610 -0.136105160 0.923524690 N1 N -0.160287570 0.434594600 0.718340490 N2 N 0.741409320 0.344790180 1.015920230 N3 N 0.253506620 -0.339746450 0.765050810 N4 N 0.649211940 0.224304770 0.242435730 O1 O 0.923593560 0.244595900 0.996767090 O2 O -0.281245920 0.364562460 0.599173380 O3 O 0.156389260 -0.349411230 0.922025020 O4 O 0.685110450 0.404255860 0.223717270 #END data_SH1_00823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.476 _cell_length_b 21.8905 _cell_length_c 32.1365 _cell_angle_alpha 90.0 _cell_angle_beta 62.4507 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242734030 1.073064320 0.329794370 C2 C 0.213972050 1.112628630 0.373461690 C3 C 0.250390380 1.174469590 0.359931410 C4 C 0.232929460 1.217510290 0.393545170 C5 C 0.178634720 1.201009310 0.441974260 C6 C 0.141747130 1.138857860 0.455856300 C7 C 0.162113370 1.095232600 0.419094520 C8 C 0.299462800 1.118914870 0.289888410 C9 C 0.302733080 1.178320030 0.308756850 C10 C 0.349940890 1.226117850 0.279141570 C11 C 0.395856080 1.216988670 0.229584340 C12 C 0.392865520 1.157326750 0.210339960 C13 C 0.342216730 1.108473610 0.243030390 C14 C 0.309410510 1.017366510 0.327262960 C15 C 0.258257420 0.961779440 0.324873010 C16 C 0.304404410 0.906532100 0.322390060 C17 C 0.403203160 0.904118220 0.322168000 C18 C 0.455153890 0.959876760 0.324561370 C19 C 0.403263360 1.016910630 0.327134500 C20 C 0.148067350 1.043347990 0.328576250 C21 C 0.159459520 0.977688560 0.325678910 C22 C 0.083532410 0.942096310 0.324193340 C23 C -0.006852560 0.970140780 0.325525190 C24 C -0.018853750 1.036196360 0.328439500 C25 C 0.063356090 1.071642430 0.329905020 C26 C -0.106706150 1.062892620 0.329715410 C27 C -0.189324160 1.028376620 0.328295210 C28 C -0.086093810 0.936348260 0.324132750 C29 C 0.550830880 0.957028700 0.324320320 C30 C 0.603660590 0.900707930 0.321781590 C31 C 0.453454940 0.849481750 0.319697350 C32 C 0.089254870 1.123357090 0.502857280 C33 C 0.068267590 1.166133750 0.539931660 C34 C 0.158831330 1.242699020 0.477450720 C35 C 0.437563970 1.148979640 0.162289200 C36 C 0.488303150 1.197037500 0.129214010 C37 C 0.444629470 1.263724930 0.198000310 H1 H 0.259483800 1.264269600 0.384302990 H2 H 0.135174170 1.048665950 0.428787510 H3 H 0.353445200 1.271184410 0.292425300 H4 H 0.339237410 1.063663500 0.229317650 H5 H 0.267603760 0.864119810 0.320566450 H6 H 0.440832940 1.058962880 0.328945660 H7 H 0.090218790 0.892682110 0.322014990 H8 H 0.055751080 1.120969840 0.332074430 H9 H 0.420451210 0.805770830 0.317808040 H10 H 0.590160380 0.998257880 0.326085620 H11 H -0.116405340 1.112014530 0.331884410 H12 H -0.083631230 0.886924750 0.321962560 H13 H -0.227931350 0.938835120 0.324414160 H14 H 0.582618680 0.808344370 0.317731410 H15 H 0.522738650 1.288328210 0.128676010 H16 H 0.450480690 1.309599360 0.209238100 H17 H 0.435767990 1.104759320 0.147603440 H18 H 0.093410630 1.256742770 0.548476130 H19 H 0.183476040 1.289956040 0.470312240 H20 H 0.061469730 1.077229220 0.513566960 N1 N 0.546377190 0.848568180 0.319545830 N2 N -0.170263180 0.963942980 0.325444810 N3 N 0.107575570 1.225907360 0.522722730 N4 N 0.487157880 1.253835930 0.151554140 O1 O -0.269902350 1.046816500 0.329201360 O2 O 0.687634170 0.892655490 0.321336780 O3 O 0.022993070 1.157731830 0.582317980 O4 O 0.530187720 1.195049690 0.086373540 #END data_SH1_00824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.1568 _cell_length_b 17.2138 _cell_length_c 14.3837 _cell_angle_alpha 115.8258 _cell_angle_beta 115.1028 _cell_angle_gamma 102.6754 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629337310 0.845072960 0.584161450 C2 C 0.540843920 0.856473770 0.616694970 C3 C 0.454203830 0.868080250 0.531676200 C4 C 0.366716000 0.879435370 0.543997110 C5 C 0.361522020 0.879761680 0.641153260 C6 C 0.448415680 0.868114210 0.727067520 C7 C 0.538787370 0.856389850 0.710100770 C8 C 0.583978890 0.851411500 0.471497510 C9 C 0.480611610 0.864973850 0.442761410 C10 C 0.425750720 0.872487040 0.345220910 C11 C 0.471115520 0.866851550 0.272119390 C12 C 0.575116120 0.853209230 0.300491270 C13 C 0.629663700 0.845725280 0.404215410 C14 C 0.760773160 0.924116400 0.697279380 C15 C 0.830744710 0.877439250 0.725871950 C16 C 0.950722020 0.934522590 0.823768480 C17 C 1.006291560 1.040266170 0.897362900 C18 C 0.936437260 1.087766290 0.869132800 C19 C 0.810369040 1.024307270 0.765037430 C20 C 0.631738510 0.748278520 0.551184350 C21 C 0.751731600 0.769767610 0.636416000 C22 C 0.774084140 0.693814760 0.623787760 C23 C 0.678362910 0.593395940 0.526119170 C24 C 0.557365040 0.571199510 0.439983640 C25 C 0.538534210 0.653868560 0.457268350 C26 C 0.465302280 0.473681310 0.345726310 C27 C 0.482304610 0.390449120 0.327067000 C28 C 0.695864310 0.513663220 0.509028950 C29 C 0.991138190 1.190237180 0.940992490 C30 C 1.116455460 1.254601500 1.044933420 C31 C 1.127343190 1.101630660 0.997459180 C32 C 0.442589860 0.868547280 0.820846930 C33 C 0.353329460 0.880127330 0.839194760 C34 C 0.274943140 0.890995570 0.657943890 C35 C 0.618320940 0.847839280 0.229095720 C36 C 0.565242100 0.855134500 0.125538660 C37 C 0.419133090 0.873999120 0.172382280 H1 H 0.300581520 0.888287520 0.481355330 H2 H 0.604336340 0.847602970 0.773291000 H3 H 0.347983250 0.882695550 0.321707590 H4 H 0.707309020 0.835539720 0.426758760 H5 H 1.005268080 0.901288810 0.847186420 H6 H 0.756847800 1.058417400 0.742602970 H7 H 0.863407590 0.707973710 0.686579840 H8 H 0.448884560 0.638734850 0.393905450 H9 H 1.186120280 1.072627360 1.025110900 H10 H 0.939962890 1.226333170 0.920766490 H11 H 0.374919920 0.456349740 0.281119380 H12 H 0.783007140 0.523321590 0.568815440 H13 H 0.617786870 0.362001030 0.404537220 H14 H 1.265977320 1.245265690 1.138238390 H15 H 0.425067550 0.873758050 0.032330220 H16 H 0.341420850 0.884229320 0.144661130 H17 H 0.695671320 0.837696320 0.249423430 H18 H 0.208463780 0.899299030 0.761762890 H19 H 0.206712610 0.900107890 0.598292800 H20 H 0.506822450 0.859930230 0.885284450 N1 N 1.177250770 1.200889220 1.065078330 N2 N 0.604155740 0.419947550 0.416357280 N3 N 0.272194460 0.891028610 0.750153090 N4 N 0.463696800 0.868434860 0.105210990 O1 O 0.408367970 0.301866740 0.247714490 O2 O 1.174110750 1.345339570 1.114546340 O3 O 0.339487970 0.881650600 0.918122180 O4 O 0.595370920 0.851469990 0.056374780 #END data_SH1_00825 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 56.1022 _cell_length_b 9.6973 _cell_length_c 23.8744 _cell_angle_alpha 90.0 _cell_angle_beta 141.6246 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389002570 1.022059720 0.481352890 C2 C 0.387824670 1.059089170 0.541614650 C3 C 0.349953500 1.034123580 0.494370790 C4 C 0.342551320 1.060346070 0.535902910 C5 C 0.372398220 1.112430050 0.626010990 C6 C 0.410585300 1.137803160 0.673984410 C7 C 0.416904090 1.108484980 0.627237370 C8 C 0.347762320 0.973291690 0.394660280 C9 C 0.325422630 0.981578270 0.404387970 C10 C 0.287711970 0.942873490 0.334742730 C11 C 0.270591220 0.894329610 0.252561710 C12 C 0.292897600 0.885710230 0.242282470 C13 C 0.332505640 0.927736230 0.317648720 C14 C 0.401090910 1.142955390 0.466146470 C15 C 0.434746320 1.106712900 0.495974110 C16 C 0.450405270 1.199993840 0.488540850 C17 C 0.433334680 1.333083600 0.451207480 C18 C 0.399457250 1.370283350 0.421038840 C19 C 0.384073090 1.268330400 0.430344740 C20 C 0.419339420 0.912898530 0.523014890 C21 C 0.445921420 0.965842820 0.530799720 C22 C 0.475389600 0.885070690 0.566399500 C23 C 0.479722840 0.748443280 0.595767910 C24 C 0.453079290 0.694456700 0.588141180 C25 C 0.422520730 0.783673300 0.550157530 C26 C 0.457538270 0.561995210 0.616798910 C27 C 0.487766590 0.471709000 0.654772050 C28 C 0.509015750 0.662242210 0.632315940 C29 C 0.383148010 1.499453000 0.384974630 C30 C 0.398049560 1.602257630 0.375183390 C31 C 0.447971350 1.431462290 0.442078500 C32 C 0.439285070 1.188272060 0.761233180 C33 C 0.433540960 1.218068020 0.808846100 C34 C 0.366511500 1.140801960 0.671280610 C35 C 0.276038460 0.838539090 0.162408220 C36 C 0.236670770 0.796271880 0.086682170 C37 C 0.232560870 0.853824870 0.179920770 H1 H 0.314351330 1.042471640 0.501889660 H2 H 0.445204710 1.126770530 0.661958930 H3 H 0.270310800 0.948113630 0.340341190 H4 H 0.349584950 0.922018740 0.311208340 H5 H 0.475675780 1.175317890 0.510450210 H6 H 0.358819860 1.294248380 0.408213690 H7 H 0.495740960 0.922399800 0.572979750 H8 H 0.402374200 0.745154970 0.543936210 H9 H 0.473111310 1.412584680 0.462770400 H10 H 0.357929350 1.528172450 0.362312480 H11 H 0.437867230 0.520817900 0.611424690 H12 H 0.530146970 0.693954720 0.640517950 H13 H 0.533951410 0.471751600 0.686101020 H14 H 0.442238000 1.627280650 0.400284270 H15 H 0.189324770 0.779121330 0.050546750 H16 H 0.213839410 0.856860580 0.181665200 H17 H 0.292385440 0.831723600 0.154059130 H18 H 0.390548440 1.210238530 0.788681460 H19 H 0.338981690 1.124966200 0.640714000 H20 H 0.467806660 1.207511250 0.797542720 N1 N 0.431323080 1.555850470 0.406711780 N2 N 0.512407010 0.534176040 0.659400560 N3 N 0.395116510 1.189748320 0.756038830 N4 N 0.217204460 0.808558340 0.103416420 O1 O 0.494496850 0.353695560 0.682176810 O2 O 0.386162810 1.718845100 0.344571780 O3 O 0.456546320 1.262557980 0.885380600 O4 O 0.218823800 0.753233590 0.013362730 #END data_SH1_00826 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.8901 _cell_length_b 18.257 _cell_length_c 17.3261 _cell_angle_alpha 90.0 _cell_angle_beta 40.9761 _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 0.909453920 0.010190270 0.364921240 C2 C 0.838394740 -0.032848180 0.480525410 C3 C 0.896381570 -0.064167130 0.493191960 C4 C 0.847793180 -0.104886450 0.590412070 C5 C 0.739679880 -0.116244360 0.679105850 C6 C 0.680814300 -0.084890000 0.666960730 C7 C 0.735623960 -0.042427260 0.562895030 C8 C 1.014200270 0.000100260 0.312933830 C9 C 1.004032000 -0.043987770 0.390574080 C10 C 1.088450780 -0.059771580 0.361005520 C11 C 1.186457460 -0.032481250 0.253217550 C12 C 1.197278460 0.011926060 0.174636410 C13 C 1.105993140 0.026986310 0.209827520 C14 C 0.906740770 -0.017245410 0.283632350 C15 C 0.877295180 0.041389670 0.257722160 C16 C 0.870053830 0.028779650 0.186476680 C17 C 0.891726570 -0.042501000 0.137956510 C18 C 0.921414260 -0.101780860 0.163641340 C19 C 0.927914850 -0.085661900 0.239193010 C20 C 0.878453090 0.090757540 0.382623700 C21 C 0.859969940 0.107523080 0.318341420 C22 C 0.831317790 0.176625890 0.321997600 C23 C 0.819793330 0.231970370 0.389567180 C24 C 0.838267330 0.215499850 0.454489000 C25 C 0.868311560 0.141868710 0.447743990 C26 C 0.826874100 0.269501410 0.519670120 C27 C 0.797028260 0.343070770 0.527447800 C28 C 0.790946990 0.302795570 0.396409910 C29 C 0.942245020 -0.170609990 0.116190340 C30 C 0.936178940 -0.187692700 0.040844790 C31 C 0.885631770 -0.058332940 0.065318100 C32 C 0.576140860 -0.096230340 0.753370080 C33 C 0.520274270 -0.138322740 0.857520380 C34 C 0.686588110 -0.156977450 0.779263150 C35 C 1.292548930 0.038088810 0.070459070 C36 C 1.384244160 0.023674910 0.033955760 C37 C 1.274430700 -0.046760450 0.218909160 H1 H 0.889595490 -0.129002650 0.602019670 H2 H 0.692981530 -0.018619610 0.552343390 H3 H 1.082866380 -0.092763750 0.417789640 H4 H 1.112589480 0.060010370 0.152328440 H5 H 0.848088860 0.071885960 0.165665940 H6 H 0.949931100 -0.129197540 0.259326620 H7 H 0.816979060 0.190622640 0.274505090 H8 H 0.882425180 0.128583740 0.495579700 H9 H 0.864120490 -0.017500290 0.041553580 H10 H 0.964411070 -0.215108370 0.134747310 H11 H 0.840434600 0.257818200 0.568313700 H12 H 0.775638950 0.319878430 0.350896480 H13 H 0.759508780 0.405494980 0.465197040 H14 H 0.901789950 -0.136998270 -0.032219260 H15 H 1.429672920 -0.031111610 0.092579610 H16 H 1.273470170 -0.079348350 0.272013120 H17 H 1.301442050 0.071187920 0.011348540 H18 H 0.546597280 -0.196689310 0.934359510 H19 H 0.724283220 -0.182317450 0.795519070 H20 H 0.531610500 -0.073136040 0.745193030 N1 N 0.906455000 -0.125889690 0.020898100 N2 N 0.780677000 0.353760990 0.460671190 N3 N 0.584860980 -0.166776430 0.861277780 N4 N 1.365635650 -0.020373080 0.117020080 O1 O 0.784635440 0.394909660 0.581807270 O2 O 0.952660010 -0.245993040 -0.005769260 O3 O 0.428583610 -0.151905880 0.939098020 O4 O 1.471833570 0.043707890 -0.055360300 #END data_SH1_00827 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7019 _cell_length_b 12.2375 _cell_length_c 43.3992 _cell_angle_alpha 90.0 _cell_angle_beta 118.2449 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144558680 0.461470970 0.134671510 C2 C 0.030132030 0.547393100 0.139731640 C3 C 0.042800710 0.650810790 0.125028990 C4 C -0.049141500 0.739041620 0.126695500 C5 C -0.157455870 0.728380590 0.143015240 C6 C -0.170858220 0.624548540 0.157868980 C7 C -0.071377560 0.534097440 0.155432760 C8 C 0.223914800 0.526868270 0.115511700 C9 C 0.161451040 0.638241180 0.110196240 C10 C 0.216103310 0.710939040 0.093535050 C11 C 0.334957260 0.676201710 0.081450150 C12 C 0.398381700 0.564236750 0.086707450 C13 C 0.336866690 0.490854080 0.104409060 C14 C 0.281844440 0.411047610 0.169114830 C15 C 0.260238370 0.293871880 0.168507900 C16 C 0.369468420 0.232506290 0.196733940 C17 C 0.504674910 0.284796840 0.226731980 C18 C 0.527213180 0.402694430 0.227529130 C19 C 0.408716620 0.463634290 0.197129620 C20 C 0.042299470 0.360573850 0.114327450 C21 C 0.113552600 0.262965230 0.134960200 C22 C 0.041538620 0.163409850 0.121736420 C23 C -0.104143370 0.156520520 0.087503110 C24 C -0.176553420 0.254410110 0.066584650 C25 C -0.095941450 0.357296420 0.081710540 C26 C -0.317680700 0.246828060 0.033461780 C27 C -0.399638570 0.145187980 0.017972560 C28 C -0.182166250 0.057945150 0.072827430 C29 C 0.658585750 0.452520200 0.256711340 C30 C 0.777736740 0.393248090 0.287205070 C31 C 0.618926620 0.226721910 0.256011990 C32 C -0.276122020 0.615109340 0.173619610 C33 C -0.376067010 0.704192080 0.176294160 C34 C -0.253328040 0.814950960 0.145439900 C35 C 0.513456360 0.531436120 0.074898020 C36 C 0.576120710 0.603279420 0.057231820 C37 C 0.394547400 0.746293610 0.064433030 H1 H -0.041875570 0.817611850 0.115852090 H2 H -0.079769010 0.456031130 0.166364330 H3 H 0.171126900 0.795039780 0.089217130 H4 H 0.382772840 0.407043090 0.108563800 H5 H 0.355984140 0.144370760 0.196934670 H6 H 0.423539410 0.551639900 0.197254460 H7 H 0.092619270 0.088879230 0.136703320 H8 H -0.148180030 0.431161820 0.066489830 H9 H 0.611669330 0.138680490 0.257679890 H10 H 0.676488780 0.540213560 0.257571060 H11 H -0.372572830 0.319184090 0.017676170 H12 H -0.136773710 -0.018995900 0.086543510 H13 H -0.375444070 -0.018670090 0.030021870 H14 H 0.828031240 0.234870440 0.305202170 H15 H 0.549324660 0.763292650 0.040904810 H16 H 0.354129060 0.831045940 0.059409600 H17 H 0.561454740 0.448290650 0.078678060 H18 H -0.423926090 0.866437210 0.162598390 H19 H -0.251143250 0.895188270 0.135089540 H20 H -0.287025500 0.538198520 0.184755320 N1 N 0.744938360 0.278050680 0.283868100 N2 N -0.319095840 0.053880190 0.040563770 N3 N -0.354152180 0.802590810 0.160939950 N4 N 0.506337090 0.711392320 0.053340190 O1 O -0.523934670 0.128651480 -0.010818820 O2 O 0.897756270 0.428187240 0.314282300 O3 O -0.472719170 0.705463240 0.189507950 O4 O 0.677051380 0.583611930 0.045738580 #END data_SH1_00828 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.9906 _cell_length_b 9.1626 _cell_length_c 33.8796 _cell_angle_alpha 90.0 _cell_angle_beta 78.7682 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169734350 0.252273080 0.533361560 C2 C 0.134765000 0.378233990 0.520894520 C3 C 0.112784160 0.338689420 0.485569430 C4 C 0.080295380 0.435566990 0.469314490 C5 C 0.068259770 0.575693690 0.487414380 C6 C 0.090235880 0.616254970 0.522973100 C7 C 0.124237190 0.510275110 0.538930790 C8 C 0.165374910 0.136592910 0.501384230 C9 C 0.131524340 0.190721140 0.473624140 C10 C 0.122188790 0.104773600 0.442611410 C11 C 0.146030870 -0.038428890 0.437843690 C12 C 0.180145770 -0.093641630 0.465666470 C13 C 0.188724400 0.001209290 0.497829410 C14 C 0.231144810 0.295137410 0.534670350 C15 C 0.242860750 0.269305800 0.574329770 C16 C 0.295355020 0.300187000 0.582141450 C17 C 0.338412060 0.357950160 0.550945020 C18 C 0.326929420 0.384223330 0.510955180 C19 C 0.270947170 0.349882480 0.504275590 C20 C 0.147642650 0.199155240 0.576502920 C21 C 0.191728880 0.210537560 0.599945790 C22 C 0.181046170 0.168811160 0.639409120 C23 C 0.126196450 0.114080050 0.657264440 C24 C 0.081616640 0.102310200 0.633856350 C25 C 0.095032890 0.147687560 0.592406970 C26 C 0.028640440 0.049174380 0.651443160 C27 C 0.014495840 0.003505790 0.692640360 C28 C 0.113041180 0.070327290 0.697062080 C29 C 0.368931360 0.440185710 0.480956050 C30 C 0.424882570 0.475037030 0.487034140 C31 C 0.392269490 0.391146160 0.557167720 C32 C 0.078332250 0.752252220 0.540264130 C33 C 0.044583950 0.859144540 0.524814160 C34 C 0.035630260 0.677972780 0.472230600 C35 C 0.203036160 -0.232499340 0.460779540 C36 C 0.194964640 -0.328455370 0.428961770 C37 C 0.137952410 -0.130059980 0.407010870 H1 H 0.063280710 0.408524330 0.442795470 H2 H 0.140983100 0.538615070 0.565437770 H3 H 0.096919650 0.142857010 0.421352820 H4 H 0.214052630 -0.038114380 0.518868330 H5 H 0.305232830 0.281785560 0.611674580 H6 H 0.261608720 0.368772960 0.474640230 H7 H 0.213429870 0.176276970 0.657666800 H8 H 0.062314080 0.139670960 0.574485360 H9 H 0.404523500 0.375037070 0.586001220 H10 H 0.360826500 0.460134940 0.451088600 H11 H -0.004837330 0.039973370 0.634288120 H12 H 0.143651530 0.075344340 0.716699500 H13 H 0.051813230 -0.012508570 0.742252290 H14 H 0.471286340 0.469379810 0.532092550 H15 H 0.154755600 -0.330638710 0.380574130 H16 H 0.113147740 -0.097890120 0.384925120 H17 H 0.228490400 -0.274642160 0.481319330 H18 H 0.001046780 0.883220710 0.478546760 H19 H 0.017554100 0.657007410 0.445856190 H20 H 0.094478790 0.783529820 0.566735070 N1 N 0.431953680 0.445367760 0.527266020 N2 N 0.061078640 0.019276940 0.713077020 N3 N 0.024987190 0.808978060 0.489871000 N4 N 0.160884020 -0.264269000 0.403250490 O1 O -0.030476250 -0.044788690 0.711271240 O2 O 0.465069500 0.524592010 0.462999650 O3 O 0.031376600 0.981746810 0.537460180 O4 O 0.212960970 -0.452289430 0.421717580 #END data_SH1_00829 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4553 _cell_length_b 32.4236 _cell_length_c 21.5514 _cell_angle_alpha 90.0 _cell_angle_beta 57.6 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299742380 1.114514810 0.620924280 C2 C 0.424116680 1.116973580 0.585688630 C3 C 0.479106090 1.120712960 0.506823520 C4 C 0.590732440 1.123367010 0.464449410 C5 C 0.652464690 1.122418940 0.498525900 C6 C 0.597681920 1.118662830 0.577870530 C7 C 0.479948730 1.115973480 0.620039670 C8 C 0.289588670 1.117248250 0.553760870 C9 C 0.396730010 1.120883920 0.487273340 C10 C 0.406574770 1.123750670 0.420745110 C11 C 0.310573200 1.123135300 0.417392130 C12 C 0.202467150 1.119483140 0.484081170 C13 C 0.196535380 1.116551740 0.552779970 C14 C 0.248571390 1.075279970 0.666522430 C15 C 0.165245830 1.085801570 0.741381180 C16 C 0.109019630 1.055319650 0.791595920 C17 C 0.133084670 1.013137730 0.769654240 C18 C 0.216836280 1.002314950 0.694404870 C19 C 0.273725330 1.035574890 0.643626740 C20 C 0.236710600 1.148562560 0.677730720 C21 C 0.157985660 1.130675060 0.748245230 C22 C 0.092789650 1.155637420 0.806943570 C23 C 0.102967580 1.199376110 0.798151980 C24 C 0.182017200 1.217600050 0.727346690 C25 C 0.248740300 1.189959380 0.667244600 C26 C 0.191220900 1.259998620 0.719430020 C27 C 0.125553230 1.287995170 0.778594980 C28 C 0.039126960 1.226091530 0.855666560 C29 C 0.239497510 0.961365680 0.673726610 C30 C 0.183763010 0.927849620 0.723474020 C31 C 0.078725590 0.981049010 0.818162430 C32 C 0.658244990 1.117769380 0.610317150 C33 C 0.775441330 1.120405470 0.569265880 C34 C 0.765564540 1.124988050 0.458327450 C35 C 0.110018440 1.118920630 0.480220830 C36 C 0.114291310 1.121802050 0.412373030 C37 C 0.315722280 1.125934760 0.351577270 H1 H 0.633996240 1.126195240 0.405105020 H2 H 0.437694420 1.113160840 0.679283710 H3 H 0.486098450 1.126508300 0.370006360 H4 H 0.116604900 1.113807900 0.603082450 H5 H 0.046058890 1.062405810 0.848156640 H6 H 0.336456450 1.028090670 0.587276690 H7 H 0.033025260 1.142972170 0.860482250 H8 H 0.308132470 1.202997680 0.614031720 H9 H 0.015178180 0.986275650 0.875226940 H10 H 0.301669810 0.952977870 0.617856870 H11 H 0.249795270 1.273877310 0.666969210 H12 H -0.021799350 1.215205690 0.910269120 H13 H 0.003369990 1.286451510 0.888259980 H14 H 0.062826830 0.918340140 0.831910360 H15 H 0.228602010 1.127341610 0.301601460 H16 H 0.392781100 1.128734080 0.299261720 H17 H 0.029172700 1.116212950 0.529526590 H18 H 0.904373350 1.125916190 0.461962870 H19 H 0.813042240 1.127849700 0.398992260 H20 H 0.618278320 1.114983510 0.669324600 N1 N 0.103045960 0.941647240 0.796009980 N2 N 0.050461930 1.267114090 0.845827670 N3 N 0.821549730 1.124015930 0.491836390 N4 N 0.224062360 1.125281090 0.350052180 O1 O 0.126461300 1.325678180 0.778088440 O2 O 0.196751640 0.890798800 0.711529220 O3 O 0.837095500 1.119941160 0.591771110 O4 O 0.038753510 1.121628360 0.402320670 #END data_SH1_00830 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9516 _cell_length_b 18.5206 _cell_length_c 25.769 _cell_angle_alpha 90.0 _cell_angle_beta 62.8587 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.902579810 0.865022920 0.828907190 C2 C 0.835009710 0.889998600 0.786852570 C3 C 0.961669800 0.881086050 0.727161960 C4 C 0.927618610 0.900117410 0.682437380 C5 C 0.766545800 0.928785090 0.695050560 C6 C 0.638440510 0.937905980 0.755020470 C7 C 0.680590530 0.917031170 0.800552780 C8 C 1.081336700 0.840901320 0.786857920 C9 C 1.112500240 0.851017690 0.727165020 C10 C 1.264805290 0.832895460 0.682445040 C11 C 1.392523270 0.803980870 0.695066730 C12 C 1.362061930 0.793648810 0.755039260 C13 C 1.199525740 0.813598160 0.800566180 C14 C 0.897145080 0.924122070 0.871424900 C15 C 0.798702060 0.900450470 0.930935930 C16 C 0.777502550 0.945039630 0.976009310 C17 C 0.853068960 1.014951970 0.963935830 C18 C 0.952327940 1.039141810 0.904149090 C19 C 0.970842870 0.990131690 0.858233950 C20 C 0.796785760 0.805068190 0.870493520 C21 C 0.737243220 0.827550620 0.930365740 C22 C 0.640099880 0.782067810 0.974736180 C23 C 0.597953460 0.712402740 0.961573460 C24 C 0.657430540 0.689403800 0.901418640 C25 C 0.759399790 0.739322760 0.856274920 C26 C 0.615865440 0.621822600 0.889150380 C27 C 0.514536370 0.571416990 0.933480950 C28 C 0.500048650 0.664208760 1.004736140 C29 C 1.024981180 1.106953100 0.892936180 C30 C 1.007944380 1.156470850 0.938045930 C31 C 0.835771430 1.062276420 1.007843310 C32 C 0.482858810 0.965727690 0.766756090 C33 C 0.438614220 0.986802720 0.722032760 C34 C 0.725286560 0.948938700 0.651512410 C35 C 1.486610830 0.765599370 0.766783300 C36 C 1.649107280 0.745439000 0.722064890 C37 C 1.548905760 0.784721690 0.651533910 H1 H 1.020582850 0.893958670 0.637230820 H2 H 0.586614660 0.923445670 0.845538070 H3 H 1.291371900 0.839964570 0.637236600 H4 H 1.174545760 0.806275520 0.845554210 H5 H 0.704147830 0.928546700 1.021091620 H6 H 1.044420670 1.007249490 0.813376500 H7 H 0.593797770 0.797662350 1.020068870 H8 H 0.804897990 0.723094270 0.811158220 H9 H 0.764070550 1.048730840 1.053592490 H10 H 1.099106390 1.125478510 0.848596270 H11 H 0.659481320 0.604176760 0.844528730 H12 H 0.450391090 0.676843920 1.050689620 H13 H 0.390530850 0.564064180 1.022984810 H14 H 0.894926050 1.162043870 1.027650860 H15 H 1.780895870 0.743686110 0.632510710 H16 H 1.582444620 0.790586420 0.605682160 H17 H 1.465232880 0.757694280 0.811264940 H18 H 0.543633160 0.990384020 0.632476890 H19 H 0.812985270 0.944004590 0.605662160 H20 H 0.386623700 0.972733260 0.811235260 N1 N 0.908264210 1.127728270 0.995217160 N2 N 0.462330320 0.599017070 0.991091380 N3 N 0.572769870 0.975763890 0.664643310 N4 N 1.666696680 0.757636660 0.664672770 O1 O 0.470098140 0.510766950 0.927893420 O2 O 1.065891710 1.217225790 0.933405410 O3 O 0.306259910 1.011800090 0.727143890 O4 O 1.767939370 0.720350460 0.727181580 #END data_SH1_00831 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5732 _cell_length_b 22.6344 _cell_length_c 24.009 _cell_angle_alpha 90.0 _cell_angle_beta 111.4781 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358763940 0.803466450 0.526374130 C2 C 0.354870180 0.819323420 0.463549330 C3 C 0.467578830 0.814719720 0.460955660 C4 C 0.483522520 0.826982920 0.408849240 C5 C 0.388354980 0.844326960 0.357150920 C6 C 0.274666430 0.849053370 0.359425350 C7 C 0.262411460 0.835650540 0.415384620 C8 C 0.485723690 0.789319570 0.559373880 C9 C 0.547703580 0.796343570 0.519630970 C10 C 0.662643920 0.785899930 0.540020830 C11 C 0.720888230 0.768050660 0.600669560 C12 C 0.659068470 0.760891050 0.640928510 C13 C 0.538077890 0.772441620 0.617259240 C14 C 0.315060490 0.853107300 0.555901040 C15 C 0.220759810 0.832323480 0.571370890 C16 C 0.168796450 0.869622960 0.598276380 C17 C 0.208205140 0.929080520 0.610964260 C18 C 0.303075530 0.950307720 0.595526160 C19 C 0.354883400 0.909266620 0.567239790 C20 C 0.279380180 0.752112640 0.526656820 C21 C 0.198908580 0.770481530 0.553461680 C22 C 0.119941510 0.731371440 0.558237680 C23 C 0.117490150 0.672421980 0.536622570 C24 C 0.198215730 0.653618370 0.509592910 C25 C 0.279704820 0.696502170 0.505627490 C26 C 0.195095530 0.596425510 0.488795060 C27 C 0.114635970 0.553137850 0.492347240 C28 C 0.039425590 0.631024500 0.540296060 C29 C 0.340578960 1.007973050 0.608014790 C30 C 0.290098510 1.049453750 0.636132070 C31 C 0.158813780 0.968715770 0.638131460 C32 C 0.183082720 0.865894530 0.309099900 C33 C 0.193608850 0.879409130 0.253028450 C34 C 0.399565430 0.857261300 0.303270690 C35 C 0.716297910 0.743581520 0.699582410 C36 C 0.836651870 0.731891040 0.723938540 C37 C 0.837091190 0.756895570 0.623676970 H1 H 0.567308830 0.823857780 0.405732850 H2 H 0.178256890 0.838933800 0.417915740 H3 H 0.711159690 0.790857140 0.511074960 H4 H 0.490572440 0.767333090 0.646630610 H5 H 0.097803260 0.855099120 0.610342140 H6 H 0.425735190 0.924317370 0.555400560 H7 H 0.058567330 0.744067880 0.578186180 H8 H 0.340576910 0.683266200 0.485609890 H9 H 0.087771410 0.956685270 0.651156650 H10 H 0.411126260 1.024213010 0.596711950 H11 H 0.254792270 0.581980330 0.468601510 H12 H -0.023783380 0.641202310 0.559741940 H13 H -0.018428500 0.545843640 0.522454460 H14 H 0.160954100 1.053128330 0.669448370 H15 H 0.974808750 0.732086510 0.697391260 H16 H 0.889799280 0.761127740 0.596883620 H17 H 0.671091700 0.738123560 0.729915200 H18 H 0.317546270 0.882864040 0.216066570 H19 H 0.481044430 0.854893450 0.297546790 H20 H 0.098112830 0.869546620 0.310312260 N1 N 0.197644940 1.024395780 0.649541190 N2 N 0.039058700 0.575875030 0.519586990 N3 N 0.308548660 0.873473000 0.255350130 N4 N 0.889669260 0.740155520 0.680914050 O1 O 0.103911060 0.501746600 0.475613330 O2 O 0.315783220 1.101053310 0.649234130 O3 O 0.119406250 0.894616320 0.205983050 O4 O 0.895886530 0.716486160 0.774609660 #END data_SH1_00832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.3165 _cell_length_b 15.6022 _cell_length_c 13.3581 _cell_angle_alpha 90.0 _cell_angle_beta 91.0011 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275285910 0.037943980 0.718270070 C2 C 0.290252250 -0.058968160 0.709880920 C3 C 0.376445110 -0.076155010 0.672469810 C4 C 0.403391430 -0.158774800 0.659208730 C5 C 0.345975090 -0.227783820 0.682488800 C6 C 0.259132140 -0.210976340 0.720176340 C7 C 0.233888080 -0.122814000 0.732828380 C8 C 0.362130680 0.074254980 0.681653860 C9 C 0.420460980 0.005421620 0.655191690 C10 C 0.501791520 0.023594840 0.620586440 C11 C 0.528655340 0.110786110 0.610797400 C12 C 0.470298850 0.180400330 0.637285480 C13 C 0.385311800 0.157849070 0.673362970 C14 C 0.195918540 0.069466360 0.657118580 C15 C 0.134672100 0.111959910 0.721506890 C16 C 0.058993130 0.145093030 0.682147940 C17 C 0.040916750 0.137469950 0.577297680 C18 C 0.102257420 0.094790880 0.512031360 C19 C 0.181027860 0.060976300 0.557189450 C20 C 0.252835760 0.067003990 0.824442720 C21 C 0.169522840 0.110449440 0.823966000 C22 C 0.136901120 0.141714670 0.911203970 C23 C 0.185542190 0.131183830 1.002540660 C24 C 0.269441270 0.087528850 1.003596860 C25 C 0.300928370 0.055784760 0.909694790 C26 C 0.316015120 0.077663800 1.092469560 C27 C 0.285742140 0.108808690 1.186638320 C28 C 0.155652790 0.161521870 1.092982710 C29 C 0.084121310 0.087760970 0.410587480 C30 C 0.006089630 0.120996830 0.364298750 C31 C -0.034620740 0.169821090 0.533463610 C32 C 0.204036860 -0.278278650 0.742481150 C33 C 0.227999950 -0.366414020 0.730374880 C34 C 0.369833170 -0.312602570 0.670497390 C35 C 0.496965800 0.264620410 0.627530400 C36 C 0.581273030 0.288309940 0.591765030 C37 C 0.610196270 0.132868370 0.576179600 H1 H 0.467804660 -0.173393190 0.631213870 H2 H 0.169366060 -0.109057880 0.760861470 H3 H 0.546834180 -0.026932110 0.600207310 H4 H 0.340912450 0.208916750 0.693473040 H5 H 0.011920390 0.177301880 0.728898810 H6 H 0.227532040 0.028932040 0.509679910 H7 H 0.074489280 0.174588030 0.912856220 H8 H 0.363378290 0.023067140 0.909041610 H9 H -0.083882480 0.202561790 0.576402400 H10 H 0.129341390 0.056123030 0.361354600 H11 H 0.378523650 0.045271050 1.094079670 H12 H 0.093870640 0.194791120 1.099134680 H13 H 0.180382740 0.173119410 1.243677470 H14 H -0.105433840 0.185617140 0.403140510 H15 H 0.693586530 0.231023530 0.542299260 H16 H 0.657798470 0.085185090 0.554744340 H17 H 0.454037140 0.316910370 0.647036880 H18 H 0.332504050 -0.438179410 0.683978250 H19 H 0.433241290 -0.330992250 0.642860140 H20 H 0.139271590 -0.266471760 0.770576450 N1 N -0.049934320 0.161735560 0.434610520 N2 N 0.202779880 0.150700760 1.177770440 N3 N 0.314483890 -0.376242890 0.692990460 N4 N 0.633741250 0.215436290 0.567735020 O1 O 0.320946950 0.103856710 1.269225120 O2 O -0.016736510 0.118572770 0.276241850 O3 O 0.185151090 -0.430661350 0.747485150 O4 O 0.611732780 0.359921690 0.580113890 #END data_SH1_00833 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.5725 _cell_length_b 11.0677 _cell_length_c 25.7462 _cell_angle_alpha 90.0 _cell_angle_beta 38.0156 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333821700 0.430286140 0.989564780 C2 C 0.266845540 0.547670980 1.025324460 C3 C 0.191841820 0.541594660 1.026550670 C4 C 0.124026770 0.637103560 1.056161690 C5 C 0.127783770 0.742612720 1.085779790 C6 C 0.203058550 0.749375090 1.084740300 C7 C 0.272765360 0.646325190 1.052935750 C8 C 0.289056310 0.356542020 0.970502710 C9 C 0.205436670 0.424557130 0.992986810 C10 C 0.154417030 0.375457490 0.981130500 C11 C 0.184197790 0.256861840 0.946492240 C12 C 0.268286300 0.187870910 0.923713430 C13 C 0.319560110 0.243672530 0.937441760 C14 C 0.459625970 0.450307590 0.911949260 C15 C 0.511808870 0.403172350 0.926974640 C16 C 0.624135220 0.411646330 0.865694670 C17 C 0.689375960 0.467202900 0.786965470 C18 C 0.637430150 0.514839160 0.771391300 C19 C 0.518822600 0.503681180 0.837992980 C20 C 0.319746300 0.366644880 1.050500090 C21 C 0.426155350 0.351946660 1.011815280 C22 C 0.432652300 0.297130720 1.055362780 C23 C 0.333889760 0.254627360 1.139087510 C24 C 0.226501590 0.269102930 1.178430400 C25 C 0.224140690 0.327436070 1.129880450 C26 C 0.131358560 0.227626530 1.259553820 C27 C 0.132059340 0.169372370 1.308845230 C28 C 0.335601330 0.198532010 1.186053070 C29 C 0.701380600 0.568465150 0.694918990 C30 C 0.819496160 0.580400920 0.627901730 C31 C 0.803334730 0.478186600 0.722737680 C32 C 0.206047730 0.851989050 1.113561870 C33 C 0.137327190 0.955419310 1.145430510 C34 C 0.061046230 0.841893630 1.116401800 C35 C 0.296504590 0.073081920 0.890218430 C36 C 0.246399870 0.016065010 0.876098630 C37 C 0.135264980 0.202765590 0.933143040 H1 H 0.066956750 0.634800510 1.057748680 H2 H 0.329417900 0.649747390 1.051688260 H3 H 0.091353410 0.424666510 0.997500340 H4 H 0.382449860 0.193575720 0.920825450 H5 H 0.665340070 0.376960730 0.875407360 H6 H 0.478642710 0.538701340 0.827512550 H7 H 0.511557500 0.284992730 1.027732200 H8 H 0.144792490 0.339004290 1.158194300 H9 H 0.848869600 0.445234680 0.728879170 H10 H 0.663540700 0.604201110 0.682683760 H11 H 0.051017230 0.237952090 1.289419510 H12 H 0.411888520 0.183993030 1.161736920 H13 H 0.243421820 0.118474140 1.298634600 H14 H 0.946070530 0.538536720 0.602613170 H15 H 0.128631690 0.052148800 0.890890580 H16 H 0.071907030 0.247569410 0.948270550 H17 H 0.358982990 0.020968920 0.873052580 H18 H 0.017141980 1.012273760 1.166182250 H19 H 0.002568740 0.844669150 1.119478600 H20 H 0.261765990 0.857948590 1.113064650 N1 N 0.862642430 0.530870100 0.649305870 N2 N 0.241395620 0.159448670 1.264689100 N3 N 0.066328200 0.939969870 1.143856900 N4 N 0.164892720 0.091064560 0.900465420 O1 O 0.053938760 0.129382870 1.380513630 O2 O 0.884025130 0.625705670 0.558267980 O3 O 0.132812140 1.050234940 1.172353440 O4 O 0.264515280 -0.084042410 0.847134910 #END data_SH1_00834 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2908 _cell_length_b 27.6796 _cell_length_c 14.8982 _cell_angle_alpha 42.6139 _cell_angle_beta 49.4235 _cell_angle_gamma 84.1084 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393825850 0.687053940 0.285346790 C2 C 0.195966070 0.576663890 0.574947520 C3 C 0.201339800 0.548259340 0.699689990 C4 C 0.039536980 0.452646660 0.959045210 C5 C -0.134314670 0.381225520 1.105468840 C6 C -0.140809120 0.409274720 0.981236720 C7 C 0.033541480 0.510935180 0.707563950 C8 C 0.512742400 0.718644200 0.258053280 C9 C 0.395308250 0.635201050 0.505646740 C10 C 0.473162930 0.647011920 0.525248630 C11 C 0.670706500 0.742070000 0.300121960 C12 C 0.789781300 0.826392190 0.050278190 C13 C 0.700897270 0.810047220 0.039955370 C14 C 0.483558630 0.690528630 0.143258950 C15 C 0.519995110 0.760339450 -0.038566800 C16 C 0.599964020 0.775042860 -0.186281830 C17 C 0.647141710 0.721134510 -0.159833000 C18 C 0.610892520 0.650755130 0.022757240 C19 C 0.526402180 0.637961090 0.173824880 C20 C 0.382984880 0.762364320 0.165172840 C21 C 0.458403800 0.804324130 -0.025141970 C22 C 0.462267240 0.873372310 -0.156268040 C23 C 0.391474930 0.903666720 -0.104080660 C24 C 0.315360930 0.861760920 0.087193810 C25 C 0.314511040 0.789293780 0.219996250 C26 C 0.247133510 0.891606750 0.136282050 C27 C 0.246790150 0.963609370 0.006108870 C28 C 0.391881570 0.973233110 -0.230966450 C29 C 0.657138120 0.598934620 0.046845030 C30 C 0.741274890 0.610664140 -0.101776140 C31 C 0.728342530 0.733096760 -0.304388120 C32 C -0.309916990 0.339519670 1.124832780 C33 C -0.484827380 0.238022500 1.397304380 C34 C -0.302258330 0.283464390 1.368386620 C35 C 0.980935290 0.918139010 -0.166547440 C36 C 1.071901100 0.935832470 -0.160068240 C37 C 0.756936920 0.758247200 0.308757760 H1 H 0.039798230 0.429426800 1.057329010 H2 H 0.031396940 0.533202140 0.611642700 H3 H 0.388037140 0.585526520 0.708948450 H4 H 0.787481240 0.872070380 -0.144721250 H5 H 0.628761920 0.827045720 -0.324244130 H6 H 0.498322140 0.585780180 0.311002410 H7 H 0.518174770 0.906014460 -0.300137770 H8 H 0.258302910 0.757247810 0.363269930 H9 H 0.760258520 0.783926200 -0.444918690 H10 H 0.630759390 0.546385970 0.182153430 H11 H 0.190179110 0.860878220 0.278262910 H12 H 0.445880310 1.008254410 -0.376283910 H13 H 0.325180580 1.051333070 -0.271806590 H14 H 0.830697660 0.690623860 -0.382173160 H15 H 1.005067310 0.859639920 0.102010970 H16 H 0.679077540 0.699678690 0.486596410 H17 H 1.070815760 0.981380840 -0.353419610 H18 H -0.586089460 0.146399960 1.693826140 H19 H -0.310466550 0.256117080 1.476545360 H20 H -0.316302790 0.359622520 1.034258810 N1 N 0.771269700 0.681400400 -0.275509810 N2 N 0.324351370 1.000338620 -0.177964430 N3 N -0.463742200 0.217849890 1.501312350 N4 N 0.943081180 0.848469470 0.093902500 O1 O 0.190678110 0.995435490 0.033258130 O2 O 0.787770660 0.569249170 -0.097010720 O3 O -0.641544330 0.170407600 1.542941620 O4 O 1.238214380 1.013017860 -0.337593320 #END data_SH1_00835 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8055 _cell_length_b 15.8595 _cell_length_c 18.1172 _cell_angle_alpha 90.0 _cell_angle_beta 76.0905 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329310090 0.939110590 0.878972290 C2 C 0.282015840 0.926450710 0.947777280 C3 C 0.295675010 0.866384310 1.000008070 C4 C 0.259098900 0.845765240 1.065462270 C5 C 0.207454670 0.883852300 1.081834890 C6 C 0.193423760 0.944363220 1.029534730 C7 C 0.233380910 0.963944570 0.961373380 C8 C 0.371428960 0.879860760 0.897491610 C9 C 0.350426770 0.837859860 0.969219160 C10 C 0.381500220 0.782000240 0.996632420 C11 C 0.434694270 0.765480990 0.954054150 C12 C 0.456102330 0.807517700 0.881817240 C13 C 0.421747780 0.865794850 0.855434000 C14 C 0.315834520 0.919085730 0.802890420 C15 C 0.325707040 0.991844220 0.753500430 C16 C 0.316295340 0.987731910 0.682543840 C17 C 0.296708740 0.911289430 0.657618570 C18 C 0.286683040 0.837803230 0.707015180 C19 C 0.297235180 0.845397030 0.781227180 C20 C 0.347950740 1.031059800 0.867741260 C21 C 0.345371080 1.060410960 0.793211780 C22 C 0.360253980 1.141020020 0.771320810 C23 C 0.378307240 1.195872810 0.822436190 C24 C 0.381010950 1.166770630 0.897536660 C25 C 0.364890510 1.081298030 0.917847810 C26 C 0.398547900 1.220412980 0.946606160 C27 C 0.414748730 1.305663120 0.927408180 C28 C 0.393842680 1.278039820 0.803269600 C29 C 0.267717370 0.764075120 0.682316410 C30 C 0.256977370 0.755323790 0.608676050 C31 C 0.286499100 0.903588870 0.586401440 C32 C 0.143293420 0.980875170 1.045931940 C33 C 0.103011930 0.962176650 1.113461290 C34 C 0.168899460 0.865307470 1.147205190 C35 C 0.507674240 0.791071440 0.841035960 C36 C 0.542450930 0.733289370 0.866368940 C37 C 0.467890130 0.709567890 0.979082000 H1 H 0.268368260 0.800833650 1.105623370 H2 H 0.223627760 1.008937970 0.921710210 H3 H 0.366671160 0.749631090 1.050350640 H4 H 0.437032220 0.897728940 0.801679520 H5 H 0.323383220 1.041489010 0.644358430 H6 H 0.289987760 0.791242950 0.818846550 H7 H 0.358686570 1.164596310 0.715656700 H8 H 0.366647370 1.058498090 0.973621160 H9 H 0.292833660 0.955113350 0.545934630 H10 H 0.260126930 0.709016950 0.718633390 H11 H 0.400710850 1.199381360 1.002629340 H12 H 0.393107490 1.304948750 0.748549400 H13 H 0.421949710 1.388351840 0.837982920 H14 H 0.260715460 0.825825900 0.512185700 H15 H 0.541798870 0.654180460 0.956615440 H16 H 0.455238980 0.675484560 1.032215750 H17 H 0.523993500 0.822019930 0.787209630 H18 H 0.092643150 0.888131430 1.209174600 H19 H 0.175909560 0.820983120 1.189283390 H20 H 0.132445060 1.025988200 1.007391270 N1 N 0.268087020 0.830901820 0.564444600 N2 N 0.410653020 1.328255250 0.852493710 N3 N 0.120638930 0.902086290 1.161152730 N4 N 0.517764630 0.695244260 0.937855780 O1 O 0.430802070 1.358392690 0.965789250 O2 O 0.240290810 0.693852500 0.580917660 O3 O 0.057729860 0.990292760 1.133785530 O4 O 0.588355850 0.713909930 0.835421570 #END data_SH1_00836 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2925 _cell_length_b 21.006 _cell_length_c 19.0277 _cell_angle_alpha 90.0 _cell_angle_beta 54.3535 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635457680 0.789912080 0.953019550 C2 C 0.549213580 0.815376080 1.045661960 C3 C 0.615919280 0.857794920 1.064752900 C4 C 0.556324860 0.885937860 1.144187060 C5 C 0.428102780 0.873177900 1.207992610 C6 C 0.360361290 0.830538660 1.189240440 C7 C 0.427392970 0.802103720 1.104586170 C8 C 0.758523510 0.822317480 0.921254490 C9 C 0.744084580 0.862048810 0.988572350 C10 C 0.842844070 0.895448900 0.973879540 C11 C 0.960020750 0.890838820 0.891812880 C12 C 0.975247830 0.850944790 0.823751880 C13 C 0.868346000 0.816725450 0.842495270 C14 C 0.643839160 0.717036640 0.948325100 C15 C 0.607248220 0.693000450 0.895176470 C16 C 0.607916370 0.628982740 0.882298080 C17 C 0.644915680 0.586144810 0.921584320 C18 C 0.681870570 0.609991830 0.975154120 C19 C 0.679546640 0.677836340 0.986708080 C20 C 0.590221180 0.804923140 0.896850390 C21 C 0.574411630 0.746816210 0.863659200 C22 C 0.534502880 0.749290480 0.811840380 C23 C 0.508600420 0.809492780 0.790793880 C24 C 0.524301310 0.868174330 0.823960670 C25 C 0.566578200 0.862984670 0.878269780 C26 C 0.498939260 0.926229720 0.803191250 C27 C 0.456783730 0.932342780 0.749258450 C28 C 0.467957050 0.814797170 0.738668700 C29 C 0.717551570 0.568093960 1.012897510 C30 C 0.720444480 0.500438930 1.002149830 C31 C 0.647359660 0.520929950 0.910729540 C32 C 0.236201530 0.818499250 1.251500170 C33 C 0.167943670 0.846345980 1.336089610 C34 C 0.363194530 0.900338840 1.289423700 C35 C 1.089131600 0.846820830 0.744501940 C36 C 1.196553390 0.880511380 0.724655290 C37 C 1.063058530 0.923580860 0.873409410 H1 H 0.604327660 0.917979590 1.160141840 H2 H 0.378380400 0.770181610 1.089445390 H3 H 0.834428410 0.925624050 1.023364260 H4 H 0.877958180 0.786736920 0.792517760 H5 H 0.580843950 0.609720290 0.842668800 H6 H 0.706793330 0.696486010 1.026454570 H7 H 0.521884180 0.706340970 0.786084040 H8 H 0.578832290 0.906246420 0.903585690 H9 H 0.621347650 0.499042460 0.871906140 H10 H 0.745233750 0.585349590 1.052878890 H11 H 0.510317450 0.970188030 0.827538380 H12 H 0.453714490 0.773585940 0.711174950 H13 H 0.414527930 0.875497950 0.681714910 H14 H 0.684083200 0.434043020 0.940162510 H15 H 1.247142580 0.942503680 0.782718010 H16 H 1.060124140 0.954365280 0.920275000 H17 H 1.101458050 0.817265420 0.693407640 H18 H 0.195785700 0.907585790 1.407672590 H19 H 0.406282120 0.932651680 1.308932650 H20 H 0.184921770 0.786841350 1.238206320 N1 N 0.682579580 0.481744270 0.948457410 N2 N 0.444275630 0.872058990 0.719936060 N3 N 0.242596530 0.887480260 1.348191200 N4 N 1.172156370 0.918359170 0.795630910 O1 O 0.431662170 0.980674040 0.726723430 O2 O 0.750033670 0.459145900 1.032093510 O3 O 0.058981020 0.839277590 1.395831210 O4 O 1.301034540 0.880534210 0.657520170 #END data_SH1_00837 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.2556 _cell_length_b 13.3512 _cell_length_c 25.7438 _cell_angle_alpha 90.0 _cell_angle_beta 42.5131 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.429993930 1.276038100 0.178584780 C2 C 0.420746590 1.379143490 0.212387090 C3 C 0.477440850 1.423956650 0.171067520 C4 C 0.479465620 1.516359080 0.191851920 C5 C 0.425349300 1.568155620 0.254482550 C6 C 0.368123120 1.523522380 0.296334510 C7 C 0.368411490 1.426038830 0.272164740 C8 C 0.498017860 1.266764260 0.113557890 C9 C 0.524756810 1.355146270 0.110547850 C10 C 0.585242560 1.362530320 0.056555350 C11 C 0.621722610 1.282575200 0.003300660 C12 C 0.595124280 1.193392100 0.005985210 C13 C 0.531197590 1.189286580 0.063962090 C14 C 0.398968070 1.190978160 0.237617770 C15 C 0.357861870 1.139209690 0.242974800 C16 C 0.325360570 1.060468830 0.292441450 C17 C 0.332281420 1.029790310 0.338641840 C18 C 0.373572070 1.081534720 0.333554310 C19 C 0.406754120 1.164023870 0.280561470 C20 C 0.402232400 1.267287430 0.150784260 C21 C 0.359859030 1.185938730 0.189805700 C22 C 0.329822720 1.164935470 0.173580720 C23 C 0.340555740 1.223742490 0.117990280 C24 C 0.383139100 1.305732780 0.078485750 C25 C 0.413625270 1.324786710 0.097634840 C26 C 0.393195250 1.362229640 0.024752540 C27 C 0.363284900 1.344402040 0.004944810 C28 C 0.311414160 1.205825480 0.099346150 C29 C 0.379940020 1.051213920 0.378552210 C30 C 0.347306480 0.969313910 0.431611620 C31 C 0.300544890 0.950610120 0.389645870 C32 C 0.315976650 1.574320560 0.356909350 C33 C 0.314800340 1.671368310 0.381794490 C34 C 0.424773260 1.661804950 0.277979440 C35 C 0.630861210 1.116392490 -0.045864420 C36 C 0.694545160 1.119126020 -0.103951920 C37 C 0.683149980 1.286058650 -0.052516120 H1 H 0.521473640 1.551649020 0.161747610 H2 H 0.326150550 1.391591990 0.302704250 H3 H 0.606423790 1.428114280 0.053084690 H4 H 0.510576110 1.123357160 0.066833430 H5 H 0.294187110 1.020345790 0.297546910 H6 H 0.437752770 1.203506920 0.275998280 H7 H 0.297770650 1.104244820 0.202088730 H8 H 0.445545730 1.385625500 0.068743550 H9 H 0.268844440 0.907868120 0.397141560 H10 H 0.410552860 1.089213390 0.375201750 H11 H 0.424794710 1.423420320 -0.004975850 H12 H 0.278989100 1.146316620 0.125942810 H13 H 0.300827920 1.248710050 0.033533170 H14 H 0.284519180 0.865291730 0.469607640 H15 H 0.761331270 1.212925440 -0.142567690 H16 H 0.706698910 1.349565730 -0.058673280 H17 H 0.611514350 1.049690870 -0.044360480 H18 H 0.373189730 1.777382860 0.353917580 H19 H 0.465312630 1.700603500 0.250089280 H20 H 0.273150240 1.541773760 0.388437900 N1 N 0.307951700 0.923368400 0.432395500 N2 N 0.322380200 1.262356270 0.046827450 N3 N 0.373192760 1.708807560 0.337099030 N4 N 0.716370810 1.209744760 -0.101877140 O1 O 0.368515140 1.389027270 -0.041221170 O2 O 0.349220620 0.936105770 0.473984010 O3 O 0.271824480 1.722957930 0.434097560 O4 O 0.730369860 1.056123420 -0.152446010 #END data_SH1_00838 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.7484 _cell_length_b 21.8728 _cell_length_c 24.4317 _cell_angle_alpha 90.0 _cell_angle_beta 124.3424 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286279260 1.282195110 0.338468030 C2 C 0.229006990 1.256609000 0.309162170 C3 C 0.196272270 1.262305000 0.237807660 C4 C 0.143610000 1.242234770 0.201586820 C5 C 0.121221070 1.215686890 0.234625010 C6 C 0.153924230 1.209801450 0.306426890 C7 C 0.209173310 1.231642230 0.342299990 C8 C 0.282750410 1.303108840 0.276231390 C9 C 0.229182110 1.290774620 0.217642540 C10 C 0.217182980 1.305878220 0.156507290 C11 C 0.257812240 1.333835170 0.150936690 C12 C 0.311816240 1.346387720 0.209686710 C13 C 0.322396150 1.329604000 0.272926950 C14 C 0.301784340 1.333758930 0.388698640 C15 C 0.350695340 1.317971730 0.451951340 C16 C 0.371749380 1.357696760 0.504005390 C17 C 0.345175530 1.414730990 0.495489230 C18 C 0.295935010 1.430932460 0.431969430 C19 C 0.275403050 1.387493840 0.378707100 C20 C 0.331570000 1.235290210 0.379784170 C21 C 0.368933130 1.257674920 0.446493530 C22 C 0.412521260 1.222898090 0.491806420 C23 C 0.420862720 1.164474030 0.472847030 C24 C 0.383428750 1.141645550 0.405795190 C25 C 0.338152320 1.180047430 0.359931900 C26 C 0.391878280 1.084994570 0.387950540 C27 C 0.436691660 1.046134650 0.432897220 C28 C 0.464269540 1.127368560 0.516668170 C29 C 0.270519960 1.486287970 0.424250120 C30 C 0.290340080 1.530090830 0.476670280 C31 C 0.364695240 1.456653570 0.546451190 C32 C 0.131842570 1.184027090 0.337932120 C33 C 0.076953140 1.162040090 0.303077260 C34 C 0.068182320 1.194623840 0.200451160 C35 C 0.350869060 1.373474900 0.203738680 C36 C 0.341097290 1.390499110 0.141241220 C37 C 0.247903030 1.350071010 0.090338670 H1 H 0.118172000 1.245990090 0.147942720 H2 H 0.234169270 1.227624770 0.395876630 H3 H 0.177260410 1.297095650 0.111738320 H4 H 0.362441040 1.338620170 0.317283210 H5 H 0.408432350 1.346924670 0.552018510 H6 H 0.238720090 1.398792370 0.330981860 H7 H 0.441176320 1.238666160 0.542221170 H8 H 0.309817980 1.163775390 0.309708170 H9 H 0.401106710 1.448364890 0.595384660 H10 H 0.233853420 1.498791000 0.377179270 H11 H 0.364259860 1.067575740 0.338174290 H12 H 0.494126710 1.140725580 0.567564200 H13 H 0.503019110 1.045725670 0.529908390 H14 H 0.353446620 1.540400210 0.574639880 H15 H 0.279275610 1.388057120 0.041976380 H16 H 0.208847430 1.342413550 0.044052390 H17 H 0.391188810 1.383014760 0.247151170 H18 H 0.009290410 1.154543390 0.207389900 H19 H 0.040944980 1.197188260 0.146924120 H20 H 0.155832940 1.179430060 0.391349760 N1 N 0.338865300 1.509967400 0.537036450 N2 N 0.471116250 1.072604730 0.497482900 N3 N 0.048181860 1.169851610 0.232818040 N4 N 0.286892500 1.376307600 0.086565720 O1 O 0.448178530 0.995636220 0.422789960 O2 O 0.271456880 1.580017830 0.475646330 O3 O 0.053242020 1.138624770 0.325436210 O4 O 0.372197480 1.414489580 0.130016740 #END data_SH1_00839 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.3195 _cell_length_b 40.06 _cell_length_c 21.0874 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.488851700 0.239542390 0.517337350 C2 C 0.443496070 0.258602930 0.464928800 C3 C 0.487157570 0.255750170 0.405570390 C4 C 0.457276620 0.270943140 0.352388220 C5 C 0.382857740 0.289599450 0.355864130 C6 C 0.338577460 0.292578640 0.415442320 C7 C 0.372629290 0.276102020 0.470089310 C8 C 0.563069320 0.225503370 0.481567660 C9 C 0.560373320 0.235480390 0.415757790 C10 C 0.620952680 0.225627860 0.375163040 C11 C 0.686716700 0.205468830 0.398146180 C12 C 0.689837210 0.195331460 0.464321720 C13 C 0.624534080 0.206371130 0.505144760 C14 C 0.512455030 0.261582250 0.573932110 C15 C 0.477183590 0.248509520 0.631660910 C16 C 0.490600060 0.264418230 0.688008310 C17 C 0.539561770 0.293949470 0.689445600 C18 C 0.575264740 0.307250950 0.631532850 C19 C 0.559285030 0.289564540 0.573406980 C20 C 0.436364090 0.212482180 0.548916950 C21 C 0.430587900 0.218444510 0.616343040 C22 C 0.386429130 0.197206340 0.653765420 C23 C 0.346156020 0.169175260 0.625873530 C24 C 0.351698030 0.163015190 0.558046670 C25 C 0.398977290 0.186126650 0.520709940 C26 C 0.312449630 0.135795760 0.531513120 C27 C 0.265125240 0.112529100 0.567896230 C28 C 0.300645900 0.146886350 0.661476630 C29 C 0.622593480 0.335866550 0.633450890 C30 C 0.639163410 0.353807810 0.690832030 C31 C 0.555145480 0.311050560 0.745123870 C32 C 0.266563690 0.310709150 0.418291640 C33 C 0.231737440 0.327277070 0.364424120 C34 C 0.349834080 0.305483990 0.303546330 C35 C 0.753799560 0.175803540 0.486091540 C36 C 0.819325230 0.164578350 0.446185950 C37 C 0.749629880 0.194786950 0.359177470 H1 H 0.488906170 0.269180940 0.307233390 H2 H 0.340441370 0.278049760 0.514923320 H3 H 0.620349770 0.232784860 0.325521880 H4 H 0.625841830 0.199054340 0.554642570 H5 H 0.464800010 0.255109650 0.732030390 H6 H 0.585402670 0.299119290 0.529745900 H7 H 0.381138860 0.201131150 0.704529180 H8 H 0.403798840 0.181927200 0.470046980 H9 H 0.531020200 0.302921110 0.790442930 H10 H 0.649453930 0.345972530 0.590620100 H11 H 0.316182970 0.130984690 0.481081960 H12 H 0.293239520 0.149555570 0.712293660 H13 H 0.230179440 0.104532850 0.660418300 H14 H 0.612526620 0.351138380 0.786078340 H15 H 0.856562000 0.168128750 0.353198930 H16 H 0.752221160 0.201163940 0.309276350 H17 H 0.756704020 0.168121540 0.535256080 H18 H 0.255978890 0.334424030 0.269627380 H19 H 0.378715270 0.304581650 0.257303490 H20 H 0.233128420 0.313081630 0.462397550 N1 N 0.601434050 0.338770650 0.745080600 N2 N 0.263394450 0.120729840 0.633979510 N3 N 0.279723950 0.322869800 0.308189560 N4 N 0.810728060 0.175835660 0.382077770 O1 O 0.228069100 0.087800920 0.549778950 O2 O 0.679723120 0.379147690 0.698224740 O3 O 0.169019360 0.343855400 0.361304130 O4 O 0.878535420 0.147395110 0.460030720 #END data_SH1_00840 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2911 _cell_length_b 12.2062 _cell_length_c 26.1039 _cell_angle_alpha 94.3906 _cell_angle_beta 106.8308 _cell_angle_gamma 39.6403 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445855780 0.802368690 0.695719530 C2 C 0.458161290 0.666532540 0.691900370 C3 C 0.476306050 0.609698600 0.744023650 C4 C 0.489521230 0.488323060 0.749737510 C5 C 0.485307520 0.418253540 0.703998520 C6 C 0.467068160 0.474839620 0.651410850 C7 C 0.453619780 0.602996290 0.647528570 C8 C 0.458915720 0.817021680 0.755586010 C9 C 0.476756720 0.701856550 0.783019470 C10 C 0.490522280 0.694353260 0.836913700 C11 C 0.487148030 0.800764260 0.865837840 C12 C 0.469227690 0.916985400 0.838495180 C13 C 0.455209460 0.920034410 0.781693930 C14 C 0.583257710 0.746307180 0.681907510 C15 C 0.507058910 0.877498720 0.636597270 C16 C 0.607125770 0.853658850 0.617540320 C17 C 0.786915050 0.698735160 0.642631940 C18 C 0.864502850 0.566132690 0.688254760 C19 C 0.753503630 0.597485860 0.706787010 C20 C 0.283067110 0.979608940 0.653473150 C21 C 0.323241600 1.020354650 0.619184500 C22 C 0.196188620 1.173022600 0.578610520 C23 C 0.024015840 1.291613930 0.570351320 C24 C -0.017382370 1.251485360 0.604702630 C25 C 0.121090090 1.088980850 0.646879170 C26 C -0.184552590 1.367236750 0.596352330 C27 C -0.324034180 1.529542590 0.554593620 C28 C -0.109560690 1.447902480 0.529908570 C29 C 1.038756610 0.416574250 0.712264850 C30 C 1.151253600 0.383073980 0.694387850 C31 C 0.894222470 0.667855010 0.625026230 C32 C 0.463150370 0.406133600 0.607376580 C33 C 0.476360480 0.278507610 0.610454810 C34 C 0.498169680 0.295120500 0.707463850 C35 C 0.466090510 1.019501270 0.866884700 C36 C 0.479873020 1.018241000 0.923413260 C37 C 0.500574180 0.798419810 0.920400950 H1 H 0.503255990 0.443468930 0.788447300 H2 H 0.439933920 0.646748620 0.608628920 H3 H 0.504039840 0.608947470 0.858457000 H4 H 0.441767500 1.005908760 0.760632470 H5 H 0.553030780 0.950204340 0.583564960 H6 H 0.809107120 0.500025660 0.740761700 H7 H 0.223002610 1.206688050 0.552299990 H8 H 0.092625590 1.056875510 0.672897050 H9 H 0.847387890 0.759542310 0.591331260 H10 H 1.097780800 0.317080250 0.746246280 H11 H -0.216740420 1.338623790 0.621689660 H12 H -0.090392900 1.488279360 0.502459750 H13 H -0.367368750 1.671171840 0.493327540 H14 H 1.140550460 0.499390240 0.636232880 H15 H 0.506940030 0.897371860 0.986556440 H16 H 0.514324420 0.715807170 0.943955910 H17 H 0.452803610 1.106444060 0.846918830 H18 H 0.503342020 0.141285270 0.666677260 H19 H 0.512077680 0.245604490 0.745021170 H20 H 0.449613100 0.447362920 0.568057140 N1 N 1.062910420 0.520937760 0.649397980 N2 N -0.270320780 1.556988940 0.523055290 N3 N 0.493837920 0.231432230 0.663769060 N4 N 0.496999420 0.899945370 0.946590450 O1 O -0.475562010 1.641124380 0.543495780 O2 O 1.305862960 0.256750350 0.712298430 O3 O 0.474468560 0.209112110 0.574576110 O4 O 0.478707220 1.102346300 0.952476120 #END data_SH1_00841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 34.3631 _cell_length_b 34.3631 _cell_length_c 13.1084 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430138100 0.561734410 -0.228637830 C2 C 0.449497460 0.525993470 -0.276965850 C3 C 0.436761800 0.521415460 -0.381322180 C4 C 0.450517400 0.491242760 -0.438790400 C5 C 0.477472100 0.464353960 -0.395151420 C6 C 0.490422220 0.468778050 -0.290171470 C7 C 0.475067990 0.501051050 -0.232871970 C8 C 0.404989350 0.577073470 -0.316536530 C9 C 0.409510020 0.552694850 -0.405555010 C10 C 0.389595670 0.561170590 -0.492964040 C11 C 0.364374330 0.594177510 -0.495724590 C12 C 0.359679050 0.618845870 -0.406425010 C13 C 0.381302620 0.608661760 -0.316232020 C14 C 0.406647500 0.552108780 -0.132407040 C15 C 0.421001960 0.574259860 -0.046611580 C16 C 0.404122200 0.570101620 0.047103140 C17 C 0.372302720 0.543806890 0.059620780 C18 C 0.357697820 0.521417710 -0.026385040 C19 C 0.376489750 0.526853070 -0.123498050 C20 C 0.459428090 0.591757560 -0.188639890 C21 C 0.453322310 0.598537160 -0.081043880 C22 C 0.476377630 0.624374600 -0.029869390 C23 C 0.506449000 0.644558370 -0.083271210 C24 C 0.512764910 0.637884660 -0.191563900 C25 C 0.487685110 0.610379610 -0.241957050 C26 C 0.541973970 0.657581840 -0.242553630 C27 C 0.567220320 0.685053870 -0.193704300 C28 C 0.530637860 0.671010800 -0.035302670 C29 C 0.326863990 0.496033630 -0.013435740 C30 C 0.307797880 0.490234110 0.082603060 C31 C 0.354125460 0.538458160 0.152696660 C32 C 0.516531920 0.442570760 -0.248645540 C33 C 0.532126030 0.410279660 -0.304467880 C34 C 0.492325810 0.433295170 -0.449786560 C35 C 0.335181170 0.650745080 -0.409914910 C36 C 0.313426740 0.661337690 -0.498962490 C37 C 0.343521260 0.604111870 -0.582117740 H1 H 0.441406930 0.487161130 -0.517348160 H2 H 0.484400440 0.504811400 -0.154466330 H3 H 0.392484090 0.543322920 -0.560859420 H4 H 0.378164400 0.626723510 -0.248900540 H5 H 0.414359300 0.586399070 0.112759160 H6 H 0.365993160 0.510398340 -0.188500710 H7 H 0.472388590 0.629986080 0.050941280 H8 H 0.491964670 0.605034590 -0.322709480 H9 H 0.363093890 0.553929820 0.220789740 H10 H 0.315769950 0.479234420 -0.076952260 H11 H 0.546919690 0.652827160 -0.323151990 H12 H 0.528005690 0.677760050 0.045157120 H13 H 0.576283250 0.708901910 -0.051682030 H14 H 0.311109400 0.509788340 0.230725160 H15 H 0.304839740 0.642388140 -0.646165800 H16 H 0.345257000 0.587373490 -0.652034000 H17 H 0.331479000 0.669293420 -0.343876410 H18 H 0.528376600 0.385779180 -0.447373320 H19 H 0.484276440 0.427789530 -0.528404690 H20 H 0.526358070 0.445600140 -0.170588030 N1 N 0.324248680 0.513525850 0.162266000 N2 N 0.558697810 0.689578500 -0.087430150 N3 N 0.517645420 0.408446050 -0.406791410 N4 N 0.320007490 0.635330870 -0.582559270 O1 O 0.593785840 0.704026100 -0.230655290 O2 O 0.280530940 0.468778790 0.102988510 O3 O 0.555167180 0.385469120 -0.276000710 O4 O 0.291086690 0.688623630 -0.510856700 #END data_SH1_00842 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.1706 _cell_length_b 13.2923 _cell_length_c 12.3892 _cell_angle_alpha 94.9336 _cell_angle_beta 101.4768 _cell_angle_gamma 36.9985 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271888130 0.009136120 0.362640470 C2 C 0.194841890 0.191503160 0.344093570 C3 C 0.181197230 0.256286170 0.449169700 C4 C 0.115509150 0.417273070 0.451764220 C5 C 0.060613080 0.520709690 0.350259550 C6 C 0.073960120 0.456362430 0.244190030 C7 C 0.144065440 0.285931780 0.245970990 C8 C 0.300774140 -0.023288390 0.489518660 C9 C 0.246069450 0.124758910 0.538218790 C10 C 0.260538640 0.123233080 0.650837570 C11 C 0.329871010 -0.025183860 0.719836500 C12 C 0.385195510 -0.174663190 0.671408610 C13 C 0.367233860 -0.166573590 0.552335650 C14 C 0.209231730 -0.016408810 0.303603020 C15 C 0.277010540 -0.141923530 0.228557830 C16 C 0.236981850 -0.184232790 0.167251860 C17 C 0.128081560 -0.103839170 0.177835100 C18 C 0.059392960 0.022595140 0.253204270 C19 C 0.105411000 0.062677300 0.315902780 C20 C 0.382702200 -0.115238590 0.313326530 C21 C 0.383230450 -0.202436240 0.234508680 C22 C 0.474442790 -0.319511660 0.180550410 C23 C 0.568912980 -0.354960170 0.202505700 C24 C 0.568982430 -0.267699530 0.281726750 C25 C 0.470858600 -0.145523140 0.336376430 C26 C 0.660903490 -0.302963070 0.302369240 C27 C 0.759283470 -0.424099910 0.248796210 C28 C 0.663409780 -0.472160320 0.150281140 C29 C -0.045955580 0.099682660 0.262833640 C30 C -0.093166210 0.061465550 0.201130490 C31 C 0.083409480 -0.141793400 0.117854040 C32 C 0.020410910 0.557598680 0.146368540 C33 C -0.049678410 0.727486420 0.142938320 C34 C -0.006836790 0.684512560 0.347991310 C35 C 0.452173990 -0.317749650 0.738985300 C36 C 0.471037570 -0.328174870 0.857623300 C37 C 0.347447350 -0.033748960 0.834259680 H1 H 0.103900480 0.468919760 0.529594540 H2 H 0.154996640 0.235807940 0.167658890 H3 H 0.220385470 0.232769490 0.689471860 H4 H 0.407814060 -0.276843140 0.514748790 H5 H 0.286222910 -0.278096370 0.110294810 H6 H 0.055380410 0.156678220 0.372518020 H7 H 0.476929940 -0.386739130 0.120974950 H8 H 0.469420860 -0.079226350 0.395729120 H9 H 0.128716860 -0.234361540 0.059833850 H10 H -0.097751510 0.193937640 0.318693960 H11 H 0.661810540 -0.238727170 0.361174140 H12 H 0.670566370 -0.542977930 0.090110060 H13 H 0.819931670 -0.588999060 0.133881270 H14 H -0.051341170 -0.092758140 0.085204720 H15 H 0.425505050 -0.180185500 0.980880170 H16 H 0.309543880 0.071609190 0.877332260 H17 H 0.493730140 -0.429677570 0.703783580 H18 H -0.106721670 0.898819200 0.250392540 H19 H -0.021442780 0.742638600 0.423040130 H20 H 0.029789470 0.510933530 0.066978380 N1 N -0.019279590 -0.064187760 0.129472050 N2 N 0.751070950 -0.502964880 0.172526630 N3 N -0.057469830 0.778975340 0.251273030 N4 N 0.413112710 -0.175038690 0.897139010 O1 O 0.844799950 -0.465359000 0.260326010 O2 O -0.184542650 0.120968400 0.202768390 O3 O -0.100786750 0.827906260 0.062196070 O4 O 0.527982700 -0.446811360 0.925184800 #END data_SH1_00843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.6788 _cell_length_b 12.8396 _cell_length_c 20.7198 _cell_angle_alpha 90.0 _cell_angle_beta 111.84 _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 0.262005310 0.263557420 0.480439830 C2 C 0.348326570 0.214413660 0.466726400 C3 C 0.321414870 0.112699180 0.435622150 C4 C 0.387836840 0.055003030 0.419065860 C5 C 0.483711610 0.095777290 0.432674460 C6 C 0.511318690 0.198091650 0.463966060 C7 C 0.438665190 0.255758770 0.480423160 C8 C 0.182937680 0.179046140 0.453847820 C9 C 0.220139770 0.091045150 0.427731830 C10 C 0.161429480 0.006597120 0.401424680 C11 C 0.063383690 0.005919530 0.399918090 C12 C 0.025438550 0.094210610 0.426112720 C13 C 0.090240010 0.181253070 0.453293180 C14 C 0.286719920 0.291865290 0.557004380 C15 C 0.270636330 0.401672860 0.563740990 C16 C 0.288241250 0.443601800 0.627855670 C17 C 0.322515250 0.378370650 0.687950460 C18 C 0.338862530 0.267782190 0.681569580 C19 C 0.319227980 0.227441350 0.612868430 C20 C 0.230056320 0.368915350 0.444174730 C21 C 0.235942660 0.448854270 0.494651770 C22 C 0.210684300 0.549082400 0.473402800 C23 C 0.178550540 0.574199670 0.401213000 C24 C 0.172439010 0.494153270 0.350110760 C25 C 0.199862140 0.389769600 0.375171920 C26 C 0.141236400 0.519316750 0.280322600 C27 C 0.113653750 0.622737540 0.254403160 C28 C 0.152115300 0.674312850 0.376810620 C29 C 0.372060310 0.205296370 0.740102990 C30 C 0.392008630 0.244030900 0.808888120 C31 C 0.341500510 0.416641830 0.754081320 C32 C 0.604368830 0.236845520 0.476934670 C33 C 0.677644490 0.180609340 0.460922360 C34 C 0.553826870 0.040771760 0.416990320 C35 C -0.069630800 0.092763090 0.424406300 C36 C -0.135190890 0.006856630 0.397561440 C37 C 0.000780250 -0.077453130 0.373885090 H1 H 0.369444480 -0.021605330 0.395664750 H2 H 0.457946460 0.332205750 0.503781010 H3 H 0.187612440 -0.060475540 0.381489320 H4 H 0.063208590 0.247788340 0.473057190 H5 H 0.276747020 0.525838520 0.634316680 H6 H 0.331008980 0.145151820 0.607105420 H7 H 0.214460730 0.610550810 0.510273750 H8 H 0.195755810 0.329056240 0.337810570 H9 H 0.331349360 0.497986370 0.763652040 H10 H 0.384457170 0.122891270 0.735924640 H11 H 0.136425520 0.460326990 0.241862770 H12 H 0.154438210 0.738719090 0.411189920 H13 H 0.102952810 0.769266900 0.291193010 H14 H 0.387414910 0.382173370 0.857938570 H15 H -0.136454610 -0.137387230 0.353950040 H16 H 0.022916790 -0.146431500 0.353329130 H17 H -0.098590270 0.158073890 0.443771660 H18 H 0.694353950 0.040208300 0.418708590 H19 H 0.539595780 -0.035980700 0.393599730 H20 H 0.625661890 0.312907670 0.500205030 N1 N 0.373690530 0.353476560 0.809696460 N2 N 0.122163510 0.695721990 0.308605030 N3 N 0.643456960 0.081039650 0.430367650 N4 N -0.091110900 -0.075977990 0.373103370 O1 O 0.085216970 0.653904560 0.194421450 O2 O 0.421334630 0.196612310 0.863967610 O3 O 0.761544160 0.206761310 0.469953180 O4 O -0.219960860 -0.003047270 0.393442740 #END data_SH1_00844 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.5349 _cell_length_b 8.9618 _cell_length_c 24.4772 _cell_angle_alpha 90.0 _cell_angle_beta 109.9993 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214387710 0.674442570 0.671588870 C2 C 0.255245540 0.624349190 0.629782240 C3 C 0.205661490 0.644987470 0.570225640 C4 C 0.230838600 0.607285490 0.525727690 C5 C 0.306233160 0.547535520 0.538443930 C6 C 0.356461300 0.526456050 0.598280070 C7 C 0.327212250 0.567940340 0.643574420 C8 C 0.136183970 0.725880070 0.629546300 C9 C 0.132758020 0.707167420 0.570081020 C10 C 0.067860240 0.746297300 0.525405230 C11 C 0.003668120 0.805624630 0.537847310 C12 C 0.006700140 0.824772960 0.597590320 C13 C 0.076385730 0.781834880 0.643079480 C14 C 0.208347130 0.550763210 0.713117810 C15 C 0.244474580 0.597472490 0.772782180 C16 C 0.245647790 0.503678490 0.817068420 C17 C 0.211032600 0.359675420 0.804023000 C18 C 0.174561210 0.311905570 0.744076260 C19 C 0.174877880 0.414865080 0.699014890 C20 C 0.257794590 0.796780790 0.713909450 C21 C 0.274755540 0.748115560 0.773267070 C22 C 0.313346160 0.840449720 0.818153960 C23 C 0.336727630 0.984874760 0.806039500 C24 C 0.319856700 1.034617620 0.746407640 C25 C 0.279056050 0.933146290 0.700685740 C26 C 0.342769520 1.174703990 0.735154780 C27 C 0.383422430 1.277210840 0.780073160 C28 C 0.375939110 1.082855230 0.849761760 C29 C 0.141199630 0.172211790 0.731919010 C30 C 0.140322350 0.068233250 0.776170270 C31 C 0.210529730 0.260273010 0.847107390 C32 C 0.429372790 0.468487980 0.610117060 C33 C 0.459476510 0.426559750 0.565630200 C34 C 0.334662900 0.507468910 0.495134200 C35 C -0.055789100 0.882343660 0.609161740 C36 C -0.125613100 0.925688210 0.564477600 C37 C -0.063431900 0.847061730 0.494349550 H1 H 0.194717650 0.621693340 0.480625520 H2 H 0.363865330 0.553011760 0.688457360 H3 H 0.063832550 0.733350590 0.480366280 H4 H 0.079689480 0.795314040 0.687897380 H5 H 0.272416980 0.536088910 0.862246130 H6 H 0.147953050 0.381155270 0.654052350 H7 H 0.326786570 0.806553360 0.863117650 H8 H 0.265966100 0.968344520 0.655946440 H9 H 0.236350730 0.286569110 0.892907230 H10 H 0.113900290 0.135574550 0.687451940 H11 H 0.330501880 1.212812350 0.690929510 H12 H 0.390899140 1.055050440 0.895387080 H13 H 0.425952760 1.289094360 0.869399690 H14 H 0.177439990 0.053406350 0.865410490 H15 H -0.171854330 0.932625070 0.475181400 H16 H -0.070704230 0.836629440 0.448663150 H17 H -0.054127620 0.897046010 0.653471960 H18 H 0.426174550 0.422465770 0.476358540 H19 H 0.301212500 0.519368050 0.449396280 H20 H 0.467216520 0.452355790 0.654498250 N1 N 0.177536320 0.125506420 0.833575470 N2 N 0.397245830 1.218055420 0.837102240 N3 N 0.405820960 0.451509980 0.508357490 N4 N -0.122926630 0.902586480 0.507316380 O1 O 0.406377070 1.402729440 0.775379720 O2 O 0.112832080 -0.057124030 0.770666660 O3 O 0.522452620 0.374677270 0.570848670 O4 O -0.184047240 0.977381010 0.569455830 #END data_SH1_00845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8816 _cell_length_b 13.2616 _cell_length_c 30.6217 _cell_angle_alpha 90.0 _cell_angle_beta 124.4811 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872016040 0.923153600 0.225387160 C2 C 0.789931820 0.827084500 0.216753950 C3 C 0.826720390 0.786436950 0.267000790 C4 C 0.765470710 0.700521080 0.268435840 C5 C 0.665200740 0.651339990 0.220099810 C6 C 0.627650370 0.691814530 0.169378990 C7 C 0.695154790 0.782508570 0.170020960 C8 C 0.959599010 0.933017440 0.285925130 C9 C 0.930606520 0.851306680 0.309356470 C10 C 0.997710280 0.845543850 0.363123700 C11 C 1.096342500 0.920582040 0.395885980 C12 C 1.126055580 1.003039520 0.372582940 C13 C 1.052593490 1.005679630 0.315742760 C14 C 0.956536510 0.916855890 0.201878760 C15 C 0.918739240 0.997159430 0.164069760 C16 C 0.981824910 1.005609330 0.138311490 C17 C 1.085026560 0.934779300 0.148984830 C18 C 1.123607640 0.853763930 0.186990570 C19 C 1.054064970 0.848158160 0.213060270 C20 C 0.781960650 1.015648840 0.196980560 C21 C 0.811836790 1.057651770 0.161068910 C22 C 0.742833270 1.140843690 0.131600500 C23 C 0.641322830 1.185829100 0.136517410 C24 C 0.610706830 1.143972570 0.172580610 C25 C 0.686277210 1.056283840 0.202736040 C26 C 0.512189330 1.188116480 0.177036240 C27 C 0.435935670 1.275383530 0.147356800 C28 C 0.568374880 1.270056980 0.107660660 C29 C 1.223692320 0.785571070 0.197039030 C30 C 1.294009500 0.789930040 0.171486170 C31 C 1.152213980 0.939760830 0.124080410 C32 C 0.530427070 0.643587760 0.122799370 C33 C 0.462166810 0.553277870 0.121369600 C34 C 0.599996830 0.564204530 0.219217270 C35 C 1.221758270 1.075323300 0.404672200 C36 C 1.295878060 1.073952070 0.461302010 C37 C 1.167258510 0.918463650 0.450506180 H1 H 0.791293320 0.668462320 0.305658390 H2 H 0.668443560 0.813786360 0.132569790 H3 H 0.977793730 0.784936750 0.381702280 H4 H 1.073418380 1.066615320 0.297663530 H5 H 0.955296440 1.065235320 0.109733680 H6 H 1.081486230 0.788233920 0.241524460 H7 H 0.763359030 1.173842900 0.104343960 H8 H 0.664828060 1.024039910 0.229835370 H9 H 1.129987350 0.997598800 0.095230510 H10 H 1.253173960 0.724999520 0.225255240 H11 H 0.488617140 1.157558040 0.203759480 H12 H 0.584515980 1.306163110 0.079881520 H13 H 0.420479950 1.372481340 0.091778210 H14 H 1.297584000 0.876322180 0.116461950 H15 H 1.310966030 0.987913060 0.520331080 H16 H 1.151607460 0.859820150 0.471199350 H17 H 1.244633810 1.137004200 0.387729510 H18 H 0.458813880 0.455726590 0.172882040 H19 H 0.621647910 0.528856800 0.255119620 H20 H 0.501733690 0.673085200 0.084837870 N1 N 1.248906470 0.872107330 0.134891120 N2 N 0.473431750 1.310799850 0.113075020 N3 N 0.506061040 0.519523030 0.173155880 N4 N 1.259484740 0.990064880 0.480354850 O1 O 0.347236310 1.320508610 0.148007920 O2 O 1.383367820 0.734317490 0.177144000 O3 O 0.375337210 0.504491150 0.082942870 O4 O 1.382047780 1.133208870 0.493414330 #END data_SH1_00846 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.1347 _cell_length_b 12.4 _cell_length_c 15.4635 _cell_angle_alpha 88.9621 _cell_angle_beta 64.2069 _cell_angle_gamma 132.0033 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.928433600 0.300062410 0.819798040 C2 C 0.952355130 0.446711320 0.808801970 C3 C 0.912799070 0.448809990 0.911761040 C4 C 0.925745020 0.569763470 0.920208080 C5 C 0.978447380 0.693653920 0.826901590 C6 C 1.018473800 0.692336300 0.723006820 C7 C 1.002831300 0.562273920 0.718394620 C8 C 0.870995460 0.218653460 0.940022970 C9 C 0.862986980 0.309169090 0.992110510 C10 C 0.814391560 0.257591200 1.099831840 C11 C 0.771731790 0.114115040 1.160367370 C12 C 0.779496790 0.022389800 1.108487610 C13 C 0.831430910 0.081821720 0.994835600 C14 C 0.850611280 0.185768570 0.786721880 C15 C 0.911099740 0.171209170 0.700803730 C16 C 0.857370800 0.074749800 0.659004040 C17 C 0.741417590 -0.011292390 0.700685320 C18 C 0.679992160 0.002764700 0.787159420 C19 C 0.740447680 0.105947140 0.828394640 C20 C 1.039797350 0.349159710 0.743623540 C21 C 1.026946760 0.271263960 0.674410190 C22 C 1.116357350 0.298432810 0.599994730 C23 C 1.222231980 0.403996740 0.591119010 C24 C 1.235794570 0.482817080 0.660508230 C25 C 1.139011710 0.450172180 0.737588980 C26 C 1.338705680 0.584850170 0.651238280 C27 C 1.435959350 0.618814850 0.575022920 C28 C 1.315516180 0.435858490 0.517240770 C29 C 0.567707590 -0.081096490 0.826949470 C30 C 0.506143040 -0.184323480 0.786939490 C31 C 0.682867710 -0.110606010 0.661432440 C32 C 1.069386650 0.812893830 0.633146650 C33 C 1.085685510 0.943275680 0.636161810 C34 C 0.993717340 0.818903090 0.830802720 C35 C 0.737924680 -0.116394220 1.167857090 C36 C 0.685970270 -0.177407190 1.281007140 C37 C 0.721743680 0.056388160 1.269555060 H1 H 0.896764450 0.574094190 0.996606210 H2 H 1.032161620 0.559325340 0.641589560 H3 H 0.807348840 0.323399180 1.140859950 H4 H 0.837955300 0.014984420 0.954783590 H5 H 0.900906300 0.061761850 0.594448720 H6 H 0.696011500 0.117918960 0.892883640 H7 H 1.108901460 0.241405170 0.547057630 H8 H 1.147548040 0.507874220 0.790021190 H9 H 0.721957540 -0.128162510 0.597118070 H10 H 0.521213850 -0.071483170 0.891305650 H11 H 1.349700420 0.644121120 0.702490150 H12 H 1.313017520 0.382399300 0.462390670 H13 H 1.481987570 0.558375970 0.456288690 H14 H 0.531580700 -0.262595080 0.672931760 H15 H 0.645848300 -0.120345490 1.404450530 H16 H 0.712412300 0.117023080 1.314679250 H17 H 0.743282140 -0.185552130 1.130025220 H18 H 1.054407330 1.025124720 0.745345540 H19 H 0.966501580 0.829396240 0.904778480 H20 H 1.099479910 0.813047780 0.555438770 N1 N 0.573801020 -0.190124330 0.702172820 N2 N 1.414096700 0.535713740 0.510642620 N3 N 1.043568890 0.933834890 0.741746180 N4 N 0.682351410 -0.078928080 1.324495310 O1 O 1.530397120 0.706116670 0.559674320 O2 O 0.407635060 -0.263678970 0.815565050 O3 O 1.129187730 1.055579680 0.562614020 O4 O 0.646530240 -0.297650350 1.341270350 #END data_SH1_00847 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.6049 _cell_length_b 8.6937 _cell_length_c 32.2402 _cell_angle_alpha 136.2731 _cell_angle_beta 108.5546 _cell_angle_gamma 70.594 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.732082970 0.432041020 0.829507950 C2 C 0.800251410 0.610973180 0.862436220 C3 C 0.909000000 0.530212170 0.870975140 C4 C 0.983532380 0.663654990 0.899509890 C5 C 0.953312600 0.882745250 0.920767600 C6 C 0.844009900 0.965159070 0.912332400 C7 C 0.768536420 0.818033080 0.881991370 C8 C 0.813515270 0.240503210 0.820159210 C9 C 0.917123170 0.303355520 0.845084010 C10 C 1.001691230 0.156501230 0.841626660 C11 C 0.987022320 -0.058792610 0.813301550 C12 C 0.882974610 -0.123213260 0.788115040 C13 C 0.796475570 0.037563860 0.792925970 C14 C 0.644531700 0.515806690 0.865110160 C15 C 0.543294410 0.494838040 0.830012340 C16 C 0.454097570 0.560191460 0.853336020 C17 C 0.461597430 0.649025820 0.912432090 C18 C 0.563222070 0.670610650 0.948018550 C19 C 0.654803040 0.599393120 0.921395050 C20 C 0.670033020 0.360922300 0.770325440 C21 C 0.558909250 0.400004640 0.771973170 C22 C 0.489002630 0.348192400 0.723585740 C23 C 0.526394570 0.255494780 0.671557060 C24 C 0.638125090 0.215690700 0.669573890 C25 C 0.708520630 0.273115630 0.721712870 C26 C 0.673506540 0.125870700 0.618965440 C27 C 0.604656370 0.067694020 0.566659510 C28 C 0.459181260 0.199998470 0.621334540 C29 C 0.569610280 0.756844200 1.005202980 C30 C 0.479361720 0.828603680 1.032451080 C31 C 0.373929460 0.717704890 0.938256310 C32 C 0.815582700 1.177622720 0.933099600 C33 C 0.889561060 1.326420710 0.963393070 C34 C 1.025428570 1.024870110 0.949945880 C35 C 0.869634940 -0.332142290 0.760773600 C36 C 0.954750820 -0.494340890 0.755561220 C37 C 1.069782850 -0.213960170 0.808542740 H1 H 1.065733140 0.606946710 0.906485800 H2 H 0.686660300 0.876655350 0.875296120 H3 H 1.080318830 0.199639930 0.859993360 H4 H 0.718309310 -0.007550570 0.774400710 H5 H 0.377117340 0.546185780 0.827896930 H6 H 0.731257520 0.614263330 0.947271900 H7 H 0.405150480 0.375928120 0.723693240 H8 H 0.792115360 0.244569190 0.721040290 H9 H 0.295171580 0.707622800 0.914988320 H10 H 0.644861520 0.773600450 1.032062300 H11 H 0.756503270 0.095587160 0.617026870 H12 H 0.374816090 0.224005180 0.618910770 H13 H 0.446738700 0.072927320 0.536423950 H14 H 0.318676510 0.850556160 1.012505480 H15 H 1.114766550 -0.527893790 0.778375960 H16 H 1.149882650 -0.180104310 0.826046630 H17 H 0.792528120 -0.381749860 0.741884520 H18 H 1.048137620 1.333126880 0.990801410 H19 H 1.108444940 0.977262060 0.958151170 H20 H 0.734448580 1.240578220 0.927050660 N1 N 0.383306880 0.800645020 0.993942050 N2 N 0.496535450 0.113059490 0.573008330 N3 N 0.994784820 1.230150750 0.969476240 N4 N 1.053697550 -0.415291630 0.781652910 O1 O 0.626752560 -0.012014330 0.519765320 O2 O 0.475458410 0.906794680 1.082213790 O3 O 0.873698520 1.516113070 0.983528080 O4 O 0.952417840 -0.682471340 0.732568970 #END data_SH1_00848 loop_ _symmetry_equiv_pos_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 13.2663 _cell_length_b 15.7119 _cell_length_c 18.263 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750017950 0.930157590 0.675544560 C2 C 0.655644600 0.983851720 0.690346590 C3 C 0.613816540 0.963052650 0.761166220 C4 C 0.529094620 1.003673160 0.785366230 C5 C 0.482327640 1.066603080 0.740335530 C6 C 0.524001990 1.087872580 0.668995550 C7 C 0.613360000 1.043260080 0.646037820 C8 C 0.757607070 0.876480710 0.745469440 C9 C 0.676255150 0.897309950 0.794921990 C10 C 0.668682530 0.856703930 0.860829430 C11 C 0.741480110 0.793761390 0.880433850 C12 C 0.823563380 0.772464540 0.830939050 C13 C 0.828166450 0.817060960 0.762162940 C14 C 0.742394190 0.876500740 0.605611180 C15 C 0.823736380 0.897325850 0.556149690 C16 C 0.831272270 0.856738330 0.490231680 C17 C 0.758459950 0.793805140 0.470632900 C18 C 0.676389820 0.772509350 0.520138840 C19 C 0.671813070 0.817099040 0.588919110 C20 C 0.844418980 0.983819860 0.660746950 C21 C 0.886207760 0.963043340 0.589909980 C22 C 0.970931020 1.003656670 0.565702510 C23 C 1.017724030 1.066569000 0.610735950 C24 C 0.976093750 1.087811570 0.682094500 C25 C 0.886747450 1.043193660 0.705068080 C26 C 1.021994900 1.148848770 0.725271640 C27 C 1.110927610 1.193919530 0.703341080 C28 C 1.103549640 1.109655450 0.588980980 C29 C 0.606277330 0.711456740 0.500626630 C30 C 0.609588410 0.666423750 0.432428910 C31 C 0.762444700 0.750743660 0.404653890 C32 C 0.478113380 1.148911140 0.625813550 C33 C 0.389161550 1.193968420 0.647724620 C34 C 0.396485060 1.109676880 0.762072550 C35 C 0.893670360 0.711412250 0.850462420 C36 C 0.890325120 0.666366050 0.918653070 C37 C 0.737469080 0.750693530 0.946408750 H1 H 0.496189530 0.989211470 0.838338060 H2 H 0.645503690 1.058293170 0.593000560 H3 H 0.608299430 0.871187360 0.898946750 H4 H 0.888855720 0.802011940 0.724556210 H5 H 0.891646060 0.871221000 0.452106260 H6 H 0.611125780 0.802058800 0.626530850 H7 H 1.003806920 0.989213130 0.512717860 H8 H 0.854645120 1.058195720 0.758125090 H9 H 0.820954460 0.762555640 0.364513630 H10 H 0.544907400 0.695129170 0.537076820 H11 H 0.991620290 1.165135730 0.778470220 H12 H 1.139617340 1.097881480 0.536713450 H13 H 1.208820150 1.199804990 0.616086800 H14 H 0.696422710 0.660609570 0.339198870 H15 H 0.803453610 0.660541760 1.011864410 H16 H 0.678946360 0.762504560 0.986539070 H17 H 0.955054120 0.695086490 0.814023840 H18 H 0.291209320 1.199814130 0.734947240 H19 H 0.360385170 1.097881800 0.814324540 H20 H 0.508520390 1.165219700 0.572629570 N1 N 0.692926480 0.691832750 0.387645560 N2 N 1.145975660 1.168551700 0.632463500 N3 N 0.354072240 1.168576910 0.718585780 N4 N 0.806982310 0.691783220 0.963427720 O1 O 1.157665800 1.248653580 0.736600580 O2 O 0.552292550 0.611697940 0.409471220 O3 O 0.342434270 1.248704810 0.614458640 O4 O 0.947592780 0.611622290 0.941608370 #END data_SH1_00849 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.0151 _cell_length_b 13.1481 _cell_length_c 34.2129 _cell_angle_alpha 90.0 _cell_angle_beta 30.4955 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.103295810 1.075834230 0.247837990 C2 C 0.114195040 1.161530210 0.208100450 C3 C 0.101481430 1.259230090 0.237731630 C4 C 0.108279970 1.346301100 0.210088770 C5 C 0.127962530 1.340099220 0.151916350 C6 C 0.140846260 1.242033800 0.121815610 C7 C 0.132983840 1.152585360 0.152847220 C8 C 0.083000610 1.135031700 0.303320780 C9 C 0.082384840 1.243004860 0.296034480 C10 C 0.065591130 1.310027500 0.340425900 C11 C 0.048718390 1.272754520 0.393880800 C12 C 0.049229040 1.164184360 0.401529400 C13 C 0.067266310 1.096757180 0.353448060 C14 C 0.044906270 0.998408470 0.288502360 C15 C 0.076047490 0.897511550 0.258475870 C16 C 0.033314910 0.816702440 0.286816110 C17 C -0.042077490 0.832597800 0.346117850 C18 C -0.073799630 0.933932320 0.376622530 C19 C -0.026457440 1.016504360 0.344812780 C20 C 0.171094590 1.008370580 0.191408050 C21 C 0.153317700 0.903612020 0.199019600 C22 C 0.206058770 0.830338370 0.153895160 C23 C 0.278622610 0.857913660 0.099341070 C24 C 0.296917660 0.963195100 0.091360040 C25 C 0.239385770 1.037487500 0.140258780 C26 C 0.367367750 0.989084750 0.038338010 C27 C 0.425337380 0.916229310 -0.010818670 C28 C 0.334127470 0.786915440 0.052201690 C29 C -0.146879350 0.948490920 0.434058450 C30 C -0.194837590 0.867272660 0.466421020 C31 C -0.087839780 0.753602300 0.376918580 C32 C 0.159875560 1.236878210 0.065485090 C33 C 0.167954820 1.325043240 0.033907480 C34 C 0.135599430 1.425732900 0.121875650 C35 C 0.032811910 1.128888800 0.453472330 C36 C 0.014732760 1.194812450 0.501801090 C37 C 0.031341730 1.337124690 0.440233040 H1 H 0.099025650 1.420612390 0.231385480 H2 H 0.142383820 1.078795380 0.131085160 H3 H 0.064750600 1.391482180 0.336053040 H4 H 0.067916250 1.015542980 0.358363850 H5 H 0.055381290 0.740168200 0.265241900 H6 H -0.049159650 1.092608720 0.366850300 H7 H 0.194113890 0.751119960 0.158491340 H8 H 0.252018900 1.116376010 0.135115760 H9 H -0.068836680 0.675710260 0.357639890 H10 H -0.171029940 1.023601780 0.457165580 H11 H 0.381560850 1.067221900 0.031937820 H12 H 0.325388670 0.706836390 0.054262080 H13 H 0.442224220 0.762504020 -0.032924510 H14 H -0.191677470 0.712456420 0.454899560 H15 H 0.003025130 1.347655180 0.523748380 H16 H 0.029646560 1.419029530 0.438350870 H17 H 0.033036430 1.048231580 0.459615230 H18 H 0.159638750 1.480767750 0.045505580 H19 H 0.127048580 1.501810860 0.140928080 H20 H 0.169587970 1.164275110 0.042686750 N1 N -0.158558500 0.770762610 0.432678230 N2 N 0.401903990 0.815009770 0.001378090 N3 N 0.154165960 1.417645500 0.067180160 N4 N 0.015703420 1.299954580 0.490014950 O1 O 0.489113620 0.930119510 -0.059379680 O2 O -0.259753710 0.871004560 0.516891360 O3 O 0.184417850 1.329744110 -0.015592710 O4 O -0.000597710 1.172491500 0.549391380 #END data_SH1_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 22.0392 _cell_length_b 13.2678 _cell_length_c 31.32 _cell_angle_alpha 90.0 _cell_angle_beta 54.8009 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275110270 0.507466740 0.899876670 C2 C 0.269246490 0.414627480 0.873274650 C3 C 0.195082640 0.373289760 0.905043540 C4 C 0.177664560 0.289912600 0.888564090 C5 C 0.233074550 0.244059830 0.839896130 C6 C 0.307836100 0.285248050 0.807711980 C7 C 0.323351080 0.373180420 0.826826190 C8 C 0.196380740 0.514722600 0.950224770 C9 C 0.150463030 0.434585050 0.952161000 C10 C 0.077915050 0.426944640 0.993896660 C11 C 0.047889900 0.498467490 1.035442580 C12 C 0.093772140 0.579324240 1.033762310 C13 C 0.169846860 0.584052900 0.988936750 C14 C 0.335350180 0.497587610 0.909801680 C15 C 0.388455460 0.578719880 0.884470810 C16 C 0.447020850 0.584365310 0.888327990 C17 C 0.455346840 0.509792110 0.917472110 C18 C 0.402113140 0.427921450 0.943074610 C19 C 0.341404790 0.425370030 0.937816980 C20 C 0.299471670 0.602922830 0.866191620 C21 C 0.366487450 0.643218360 0.857765200 C22 C 0.397912840 0.728555820 0.828623690 C23 C 0.364187950 0.777469560 0.806622910 C24 C 0.296734690 0.737350880 0.814939100 C25 C 0.265826000 0.647278510 0.845938990 C26 C 0.264528180 0.785302260 0.793449740 C27 C 0.294476290 0.874986510 0.762492920 C28 C 0.393606290 0.864002410 0.776807510 C29 C 0.410688690 0.356093640 0.971208000 C30 C 0.470736110 0.357377190 0.976872860 C31 C 0.513531330 0.511827240 0.922674180 C32 C 0.361086130 0.240253190 0.760645440 C33 C 0.346690020 0.152723160 0.740982950 C34 C 0.218522890 0.159587630 0.821320880 C35 C 0.064141850 0.648201970 1.074203020 C36 C -0.011423020 0.644711760 1.119122000 C37 C -0.025134210 0.494328910 1.078607130 H1 H 0.122373200 0.257401300 0.911699150 H2 H 0.378802680 0.404943490 0.803345670 H3 H 0.042261420 0.367458810 0.996289120 H4 H 0.204896730 0.643838190 0.987011340 H5 H 0.487674520 0.644540290 0.869666520 H6 H 0.301164330 0.364861150 0.956641180 H7 H 0.448235270 0.760340680 0.821717160 H8 H 0.215531210 0.616281400 0.852558580 H9 H 0.555719700 0.570046690 0.904917870 H10 H 0.371378120 0.294855300 0.990415310 H11 H 0.214321460 0.756065170 0.799401610 H12 H 0.443689540 0.899052150 0.768632600 H13 H 0.382646770 0.971781610 0.734787840 H14 H 0.562783460 0.442753630 0.953932590 H15 H -0.105457720 0.559017210 1.148592460 H16 H -0.063241530 0.436666050 1.083094400 H17 H 0.097813420 0.708666810 1.073336430 H18 H 0.260572500 0.056150850 0.762090550 H19 H 0.164393060 0.123937110 0.842726860 H20 H 0.416895990 0.270308960 0.736393240 N1 N 0.519989440 0.440679610 0.950330770 N2 N 0.360712380 0.908432550 0.756582200 N3 N 0.271722190 0.118011510 0.775393770 N4 N -0.051908300 0.562630220 1.117118880 O1 O 0.271046030 0.923485870 0.741692070 O2 O 0.483881840 0.298466310 1.000557470 O3 O 0.388992980 0.106874650 0.700306280 O4 O -0.043432550 0.700954390 1.156911740 #END data_SH1_00851 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.4619 _cell_length_b 12.9365 _cell_length_c 23.2527 _cell_angle_alpha 101.2747 _cell_angle_beta 92.8991 _cell_angle_gamma 38.94 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.728880080 0.501685600 0.829380950 C2 C 0.889837710 0.426037610 0.822845060 C3 C 0.868436170 0.554065830 0.849698300 C4 C 0.997170610 0.513602660 0.848880360 C5 C 1.152477660 0.344493150 0.821392370 C6 C 1.174934790 0.214964910 0.794277670 C7 C 1.035469830 0.264076050 0.796331530 C8 C 0.613295450 0.686568290 0.862829940 C9 C 0.699102180 0.713594600 0.874185870 C10 C 0.618615570 0.870235490 0.903625360 C11 C 0.449693040 1.006573850 0.923030980 C12 C 0.362532560 0.980317840 0.911758920 C13 C 0.452876260 0.812934160 0.880566780 C14 C 0.683487850 0.484502140 0.769721750 C15 C 0.660179550 0.392374040 0.768522660 C16 C 0.618905130 0.362583320 0.719250420 C17 C 0.599011930 0.422940260 0.669124620 C18 C 0.622262440 0.515767830 0.670013260 C19 C 0.665681610 0.543801790 0.722981450 C20 C 0.728941280 0.409592160 0.862127820 C21 C 0.688017980 0.346498420 0.825105260 C22 C 0.681144690 0.260017790 0.845743520 C23 C 0.714589440 0.232497840 0.903952310 C24 C 0.755857090 0.295630730 0.941467110 C25 C 0.761449920 0.385972300 0.917650720 C26 C 0.788051590 0.268264850 0.997770380 C27 C 0.783097160 0.178650300 1.022229750 C28 C 0.709431100 0.145809900 0.927083670 C29 C 0.602684850 0.573679300 0.621230770 C30 C 0.559524680 0.546997770 0.568133840 C31 C 0.557300540 0.396442310 0.618118820 C32 C 1.325857380 0.051573980 0.767767050 C33 C 1.466038730 0.000327000 0.765284690 C34 C 1.286908230 0.296521980 0.819271340 C35 C 0.198940400 1.113218620 0.930747800 C36 C 0.107006350 1.280640150 0.961846470 C37 C 0.362226980 1.167645180 0.953006740 H1 H 0.984287290 0.607432080 0.868736160 H2 H 1.049933380 0.169156110 0.776339850 H3 H 0.680272120 0.893840090 0.912708310 H4 H 0.389885740 0.790985230 0.871762760 H5 H 0.600712580 0.293704400 0.717228480 H6 H 0.683531200 0.612774650 0.724446150 H7 H 0.650698940 0.211332410 0.818816480 H8 H 0.791996480 0.433994230 0.944997510 H9 H 0.537617730 0.328600940 0.613598270 H10 H 0.619695100 0.642909690 0.621437040 H11 H 0.818887640 0.314717770 1.026051190 H12 H 0.679780740 0.094415020 0.902242390 H13 H 0.737429710 0.058098400 0.998572430 H14 H 0.508829170 0.434671180 0.534444510 H15 H 0.140284470 1.411120830 0.992672240 H16 H 0.417362700 1.198558020 0.963282080 H17 H 0.132929370 1.095029760 0.922584260 H18 H 1.529371530 0.102494740 0.791766590 H19 H 1.281238220 0.384718460 0.838341020 H20 H 1.343882530 -0.045786310 0.747460180 N1 N 0.539385040 0.454668310 0.571624920 N2 N 0.741471280 0.121750640 0.981989710 N3 N 1.431564570 0.136512390 0.793114160 N4 N 0.203398500 1.293537220 0.970752260 O1 O 0.809058390 0.147068880 1.070980660 O2 O 0.539094710 0.591850480 0.522655010 O3 O 1.604287370 -0.139154230 0.743248660 O4 O -0.036752890 1.406833700 0.980599730 #END data_SH1_00852 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 38.6365 _cell_length_b 19.8391 _cell_length_c 9.1658 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384172730 0.007960510 0.740307430 C2 C 0.379843470 -0.064836770 0.793589460 C3 C 0.344140600 -0.085647130 0.780559960 C4 C 0.334515340 -0.149048690 0.822176470 C5 C 0.359896800 -0.194445110 0.878457550 C6 C 0.395879920 -0.173853490 0.891880960 C7 C 0.404685000 -0.106532390 0.846515510 C8 C 0.347131550 0.026493590 0.695470030 C9 C 0.324110370 -0.029724230 0.720469170 C10 C 0.289737270 -0.024030220 0.687835120 C11 C 0.276768090 0.037650240 0.629039200 C12 C 0.299784480 0.094445870 0.603586650 C13 C 0.335771710 0.085874990 0.639807630 C14 C 0.399306720 0.055150610 0.856480330 C15 C 0.430832050 0.085856530 0.803835340 C16 C 0.448633780 0.129876350 0.890447620 C17 C 0.435907900 0.145278850 1.032857620 C18 C 0.404195360 0.114570530 1.086573160 C19 C 0.386412200 0.068530270 0.991083590 C20 C 0.410414680 0.015019120 0.615686770 C21 C 0.437634590 0.061280800 0.656391050 C22 C 0.463842770 0.074934690 0.560827210 C23 C 0.464147460 0.043270890 0.420933140 C24 C 0.436838460 -0.003344010 0.379206480 C25 C 0.409816460 -0.016017170 0.483807320 C26 C 0.437382680 -0.033743990 0.243456950 C27 C 0.464054400 -0.021764500 0.137936440 C28 C 0.490030580 0.055228500 0.319980430 C29 C 0.392094780 0.129837290 1.224663650 C30 C 0.409434910 0.175518970 1.321244500 C31 C 0.452866770 0.189464420 1.125097150 C32 C 0.420254650 -0.218210320 0.946541910 C33 C 0.411983700 -0.285389440 0.992242760 C34 C 0.351604260 -0.259171900 0.922222000 C35 C 0.286958470 0.153954910 0.546589860 C36 C 0.251232300 0.163429030 0.509882430 C37 C 0.242229030 0.046203770 0.594037930 H1 H 0.307869170 -0.165907330 0.813490040 H2 H 0.431395440 -0.090300100 0.855730630 H3 H 0.271908370 -0.065507620 0.705584060 H4 H 0.353320190 0.127690410 0.621569750 H5 H 0.472376840 0.153612470 0.853478750 H6 H 0.362720750 0.045141940 1.029298670 H7 H 0.484591320 0.109487710 0.588757230 H8 H 0.389232840 -0.050632870 0.454577540 H9 H 0.476648970 0.214617160 1.094038130 H10 H 0.368517260 0.107261720 1.265685350 H11 H 0.417182730 -0.068517710 0.211319980 H12 H 0.511373310 0.089195980 0.341873450 H13 H 0.508730680 0.033776530 0.115911700 H14 H 0.452893320 0.235451050 1.325363420 H15 H 0.205401850 0.110615010 0.513553870 H16 H 0.223270820 0.006581060 0.609431680 H17 H 0.303868350 0.196530800 0.527228460 H18 H 0.369707860 -0.348130110 1.006574480 H19 H 0.325453740 -0.278713520 0.916034540 H20 H 0.447105060 -0.203390220 0.956978870 N1 N 0.440302040 0.203029950 1.258526910 N2 N 0.489666920 0.024729120 0.189175240 N3 N 0.376013250 -0.300808320 0.974779580 N4 N 0.230741710 0.104790890 0.538856720 O1 O 0.467206650 -0.045535130 0.015676330 O2 O 0.401253170 0.192685730 1.444533580 O3 O 0.431178110 -0.328655970 1.041789880 O4 O 0.237069220 0.213294420 0.459333970 #END data_SH1_00853 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.316 _cell_length_b 8.5681 _cell_length_c 26.419 _cell_angle_alpha 90.0 _cell_angle_beta 130.1208 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129426260 0.516117220 0.791103550 C2 C 0.112212580 0.575530270 0.820004770 C3 C 0.073406360 0.555281350 0.772673180 C4 C 0.052658030 0.600714290 0.788400030 C5 C 0.069532020 0.668130770 0.851718000 C6 C 0.108574870 0.688867900 0.899609610 C7 C 0.129214620 0.639080610 0.880628090 C8 C 0.096307000 0.459789700 0.722219280 C9 C 0.063667000 0.484400080 0.712797530 C10 C 0.030885760 0.442250000 0.654545990 C11 C 0.029113460 0.373927700 0.603221950 C12 C 0.061851580 0.348805160 0.612351120 C13 C 0.095707560 0.395250370 0.674624030 C14 C 0.151429040 0.641148980 0.789123290 C15 C 0.188384120 0.589917280 0.826052320 C16 C 0.212756050 0.684056470 0.830699820 C17 C 0.201489590 0.832903010 0.798909820 C18 C 0.164338920 0.885240440 0.761652790 C19 C 0.139720660 0.781713580 0.758264280 C20 C 0.157759260 0.387998440 0.833083810 C21 C 0.192260750 0.434906720 0.852972980 C22 C 0.221423780 0.337521610 0.890885620 C23 C 0.217583620 0.189579200 0.910655490 C24 C 0.182942770 0.141576680 0.890824020 C25 C 0.153059170 0.248405800 0.850882150 C26 C 0.179518290 -0.001947080 0.910247450 C27 C 0.208944700 -0.109798270 0.949992360 C28 C 0.246183630 0.086448450 0.949023480 C29 C 0.153707900 1.029605770 0.731048280 C30 C 0.177816120 1.134224720 0.733872790 C31 C 0.225003840 0.932874840 0.801972520 C32 C 0.124643960 0.754299690 0.960790890 C33 C 0.104554540 0.804547840 0.980563820 C34 C 0.049857900 0.716192110 0.870247340 C35 C 0.059833630 0.282534820 0.562328670 C36 C 0.026395040 0.235581370 0.500031530 C37 C -0.003322010 0.329082190 0.543293100 H1 H 0.023459490 0.586772220 0.753729140 H2 H 0.158365000 0.653629670 0.915711670 H3 H 0.005974360 0.459492190 0.646233470 H4 H 0.120403390 0.377412870 0.682317510 H5 H 0.240668450 0.648307220 0.858141570 H6 H 0.111907510 0.818788790 0.730701480 H7 H 0.247629480 0.370001570 0.906477640 H8 H 0.127017920 0.214573700 0.835620080 H9 H 0.253143480 0.903382420 0.828623610 H10 H 0.126121040 1.069665360 0.703194090 H11 H 0.153856490 -0.038799690 0.895756610 H12 H 0.272932660 0.112626580 0.966018000 H13 H 0.262893910 -0.126777460 0.995018900 H14 H 0.231072110 1.144726830 0.774089790 H15 H -0.028064890 0.232589180 0.452139160 H16 H -0.029013780 0.343491580 0.532244300 H17 H 0.084037030 0.263331320 0.568617350 H18 H 0.051822590 0.814130710 0.943298430 H19 H 0.020669150 0.705145390 0.837698570 H20 H 0.153680550 0.770248130 0.996796280 N1 N 0.213664560 1.072244360 0.771582760 N2 N 0.241797910 -0.051973330 0.966906550 N3 N 0.066444940 0.779257690 0.930143070 N4 N -0.004187840 0.265067720 0.495884510 O1 O 0.209114330 -0.238683430 0.969986850 O2 O 0.171526210 1.263487830 0.709020900 O3 O 0.115724660 0.863407540 1.032851950 O4 O 0.021345900 0.176373890 0.452605700 #END data_SH1_00854 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5305 _cell_length_b 21.6264 _cell_length_c 28.5384 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.676374400 0.178714680 0.828538910 C2 C 0.661670780 0.132337690 0.788575940 C3 C 0.639406980 0.072067410 0.807248520 C4 C 0.623540010 0.023688520 0.777554710 C5 C 0.629101860 0.033068880 0.728108760 C6 C 0.651471400 0.093600590 0.709060780 C7 C 0.667568800 0.143041700 0.741827910 C8 C 0.660132310 0.138491300 0.872020930 C9 C 0.638458820 0.075836260 0.858344530 C10 C 0.621417360 0.032115350 0.891782600 C11 C 0.625152700 0.048716810 0.940172260 C12 C 0.646923280 0.111686380 0.954199870 C13 C 0.664328980 0.156007620 0.917621590 C14 C 0.771652580 0.209209750 0.827698130 C15 C 0.762671650 0.275636410 0.824817030 C16 C 0.839507770 0.311995760 0.823631520 C17 C 0.928440420 0.283988530 0.825260220 C18 C 0.938012050 0.217162750 0.828164440 C19 C 0.854936540 0.180925470 0.829309680 C20 C 0.612031010 0.234821110 0.825848780 C21 C 0.664929830 0.291319140 0.823682850 C22 C 0.620999590 0.347057130 0.821094250 C23 C 0.522783780 0.349079960 0.820540300 C24 C 0.469087070 0.292406780 0.822711020 C25 C 0.518662410 0.234883920 0.825409570 C26 C 0.373995370 0.294883940 0.822146420 C27 C 0.323455970 0.351680160 0.819470370 C28 C 0.474758160 0.404182680 0.817949000 C29 C 1.024464470 0.190508420 0.829726810 C30 C 1.107908920 0.225805180 0.828619460 C31 C 1.008499090 0.318539010 0.824177460 C32 C 0.656692820 0.102183710 0.661116720 C33 C 0.640904220 0.053549150 0.627967530 C34 C 0.613718480 -0.014231280 0.696452520 C35 C 0.650355110 0.127277490 1.001161250 C36 C 0.633243110 0.083813960 1.038053780 C37 C 0.608513430 0.006359110 0.975473390 H1 H 0.606698120 -0.022031150 0.790692930 H2 H 0.684330080 0.188502340 0.728258670 H3 H 0.604982570 -0.015262160 0.882429500 H4 H 0.680677320 0.203189990 0.927422120 H5 H 0.834628120 0.361995900 0.821469500 H6 H 0.860734630 0.131017160 0.831467930 H7 H 0.659141640 0.390153750 0.819431520 H8 H 0.479759300 0.192150330 0.827059280 H9 H 1.007820050 0.368566300 0.822038730 H10 H 1.032348860 0.140817280 0.831893440 H11 H 0.333379990 0.252975650 0.823746350 H12 H 0.509174760 0.448577780 0.816209070 H13 H 0.347727750 0.445281820 0.815570110 H14 H 1.149531250 0.316624600 0.824946580 H15 H 0.600217070 -0.008065710 1.046337080 H16 H 0.591814250 -0.041529910 0.968218800 H17 H 0.666495230 0.174012290 1.011977090 H18 H 0.608042960 -0.039000100 0.627182390 H19 H 0.596676860 -0.060766200 0.707545940 H20 H 0.673288800 0.147049640 0.646576150 N1 N 1.091255190 0.290959260 0.825760340 N2 N 0.382337900 0.404712360 0.817479700 N3 N 0.619418230 -0.004088120 0.650114080 N4 N 0.612488250 0.023263980 1.020712010 O1 O 0.240182560 0.359474670 0.818733450 O2 O 1.187417340 0.207479020 0.829780430 O3 O 0.643588950 0.055673880 0.585204020 O4 O 0.634336050 0.092217990 1.080386120 #END data_SH1_00855 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.5789 _cell_length_b 15.987 _cell_length_c 21.5315 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213231340 0.916380500 0.623795100 C2 C 0.170907160 0.844707400 0.633472700 C3 C 0.136005690 0.834205030 0.578871800 C4 C 0.095267060 0.773481350 0.577558100 C5 C 0.087444130 0.720654530 0.630341100 C6 C 0.122414360 0.730855310 0.685457550 C7 C 0.164739740 0.795740070 0.684492960 C8 C 0.198769360 0.945680580 0.557842870 C9 C 0.153069040 0.896030440 0.532559520 C10 C 0.133415070 0.911693920 0.474024140 C11 C 0.158271020 0.977241140 0.438129590 C12 C 0.204280920 1.027471810 0.463271350 C13 C 0.223438320 1.008461900 0.525164960 C14 C 0.207993900 0.985824380 0.672603190 C15 C 0.261328380 0.997153130 0.704552950 C16 C 0.266075430 1.056184670 0.750124280 C17 C 0.218128810 1.106439580 0.765896840 C18 C 0.164314250 1.095393480 0.733936460 C19 C 0.161524630 1.032355180 0.686291020 C20 C 0.275255940 0.889288750 0.631269540 C21 C 0.302514790 0.938038940 0.679244560 C22 C 0.358151090 0.924029410 0.693548170 C23 C 0.389063540 0.861084440 0.660873480 C24 C 0.361910040 0.811774820 0.612530950 C25 C 0.303226570 0.828980020 0.599218930 C26 C 0.392233030 0.750958500 0.581174870 C27 C 0.450649660 0.732938180 0.593776140 C28 C 0.445437310 0.844252270 0.673444780 C29 C 0.118141740 1.144398570 0.749567450 C30 C 0.120102800 1.207427870 0.796847380 C31 C 0.220535710 1.167099100 0.811611740 C32 C 0.114483960 0.679364830 0.736327900 C33 C 0.072586520 0.614469090 0.738150660 C34 C 0.046862920 0.658220970 0.631558110 C35 C 0.228058460 1.090799700 0.428115390 C36 C 0.209562020 1.110639690 0.366447970 C37 C 0.140056890 0.995817590 0.378655060 H1 H 0.068499070 0.764313860 0.537115980 H2 H 0.191214510 0.804259030 0.725184140 H3 H 0.099140140 0.875306040 0.453964630 H4 H 0.257709550 1.045270590 0.544680540 H5 H 0.305657980 1.065924270 0.774821420 H6 H 0.121736290 1.023227670 0.661961790 H7 H 0.379604690 0.959788410 0.729384560 H8 H 0.282279030 0.792830180 0.563306820 H9 H 0.258884060 1.179565480 0.837762150 H10 H 0.077897210 1.136684520 0.726062270 H11 H 0.372425060 0.713907420 0.545115760 H12 H 0.468993950 0.877934010 0.708689890 H13 H 0.514756290 0.772743940 0.651497740 H14 H 0.176906630 1.257758990 0.859038010 H15 H 0.150606500 1.071014840 0.302417300 H16 H 0.106034670 0.961618470 0.356290260 H17 H 0.262321210 1.128554100 0.446390130 H18 H 0.010603150 0.563869100 0.682337870 H19 H 0.018969140 0.646221670 0.592562760 H20 H 0.140284530 0.686429380 0.777580720 N1 N 0.174762540 1.213475230 0.825486140 N2 N 0.473476350 0.784659160 0.641979890 N3 N 0.040432010 0.609444400 0.681852660 N4 N 0.164220950 1.057833650 0.345940730 O1 O 0.481492540 0.681128550 0.569285980 O2 O 0.082353470 1.254078710 0.814496960 O3 O 0.061824100 0.565569140 0.780141850 O4 O 0.227222950 1.164697130 0.331307020 #END data_SH1_00856 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.8317 _cell_length_b 13.2977 _cell_length_c 14.0722 _cell_angle_alpha 90.0 _cell_angle_beta 110.6501 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246632980 0.197394660 0.004060880 C2 C 0.173250530 0.185569530 0.026957410 C3 C 0.126418520 0.274131830 -0.005090950 C4 C 0.058116650 0.279452970 0.008302640 C5 C 0.033423680 0.197169940 0.054045010 C6 C 0.080254450 0.107789100 0.086486030 C7 C 0.151715450 0.105912640 0.070668990 C8 C 0.236702000 0.302160320 -0.044477590 C9 C 0.165269450 0.345521570 -0.048839160 C10 C 0.144969620 0.439046290 -0.089502010 C11 C 0.194664410 0.493447950 -0.127537820 C12 C 0.266650230 0.450285170 -0.123400740 C13 C 0.285391120 0.351532630 -0.079822130 C14 C 0.318615760 0.187548650 0.098583810 C15 C 0.365966610 0.107346070 0.085126030 C16 C 0.433204930 0.085623220 0.160584850 C17 C 0.456280770 0.142545550 0.252517590 C18 C 0.408918980 0.223380440 0.266597330 C19 C 0.338618760 0.243260150 0.184813520 C20 C 0.257950670 0.114278330 -0.064821460 C21 C 0.328818070 0.062477500 -0.014931220 C22 C 0.350156970 -0.014687750 -0.063098340 C23 C 0.302097410 -0.043694780 -0.162738510 C24 C 0.230690730 0.008096330 -0.213426520 C25 C 0.210815500 0.088892360 -0.159428600 C26 C 0.184560720 -0.020604320 -0.309926240 C27 C 0.203378260 -0.100817010 -0.364849930 C28 C 0.320862870 -0.121242460 -0.215004560 C29 C 0.431800440 0.278051080 0.355925760 C30 C 0.501549560 0.259366540 0.438148470 C31 C 0.523741970 0.123829440 0.331351650 C32 C 0.055809650 0.028527370 0.130716380 C33 C -0.015113000 0.029025420 0.147083030 C34 C -0.035153000 0.198512580 0.069449990 C35 C 0.314358940 0.503606240 -0.160457830 C36 C 0.296684570 0.601952870 -0.204085190 C37 C 0.176995140 0.588333710 -0.169475480 H1 H 0.021885960 0.345123860 -0.015109050 H2 H 0.187389530 0.039867790 0.094382550 H3 H 0.091633390 0.473289030 -0.093667260 H4 H 0.338843190 0.318147000 -0.076096390 H5 H 0.469795220 0.025760350 0.152362080 H6 H 0.302561390 0.303258360 0.193964270 H7 H 0.403097960 -0.054800570 -0.027280260 H8 H 0.157777790 0.128382850 -0.196046660 H9 H 0.562479690 0.065080700 0.327379250 H10 H 0.396972670 0.338372390 0.367169610 H11 H 0.131297760 0.017446120 -0.348327960 H12 H 0.372932470 -0.163891810 -0.183042820 H13 H 0.288752060 -0.203838880 -0.346387340 H14 H 0.593537600 0.164346260 0.474350840 H15 H 0.211424340 0.707258690 -0.235263130 H16 H 0.124600630 0.626186700 -0.175599410 H17 H 0.368063960 0.472167690 -0.157741210 H18 H -0.107270750 0.121660920 0.123665950 H19 H -0.073596940 0.261999480 0.047614470 H20 H 0.090228670 -0.038343830 0.155128000 N1 N 0.544031320 0.178578810 0.416997080 N2 N 0.274561270 -0.146939500 -0.308669390 N3 N -0.056952000 0.120032090 0.112676700 N4 N 0.224819700 0.637787320 -0.204683410 O1 O 0.167374110 -0.132539340 -0.449723700 O2 O 0.527418200 0.302385320 0.519905460 O3 O -0.042395020 -0.036068330 0.185086920 O4 O 0.334101070 0.655746130 -0.238953230 #END data_SH1_00857 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.6215 _cell_length_b 12.8602 _cell_length_c 25.2826 _cell_angle_alpha 90.0 _cell_angle_beta 102.34 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155493360 0.599863390 0.930754730 C2 C 0.206470180 0.567754100 0.940513270 C3 C 0.231185900 0.605076220 0.992584140 C4 C 0.277308170 0.585015840 1.009452390 C5 C 0.300837240 0.527117070 0.975379560 C6 C 0.276187400 0.489299930 0.922919990 C7 C 0.227627990 0.512503100 0.907035600 C8 C 0.153741670 0.659503470 0.982809920 C9 C 0.198897970 0.661251440 1.018485440 C10 C 0.205125850 0.710595130 1.067356420 C11 C 0.166828800 0.760244840 1.082879070 C12 C 0.121279650 0.758805240 1.047181760 C13 C 0.116543510 0.705791520 0.996140370 C14 C 0.139656570 0.664861090 0.879268550 C15 C 0.101334090 0.614750850 0.843362930 C16 C 0.081805090 0.659693880 0.794919230 C17 C 0.099466560 0.756204930 0.780075690 C18 C 0.138026900 0.807095130 0.816009780 C19 C 0.157378340 0.756545210 0.866576180 C20 C 0.122111090 0.507310800 0.920423950 C21 C 0.090591390 0.518275340 0.868562850 C22 C 0.057789190 0.444013600 0.851253430 C23 C 0.054886660 0.355786850 0.884653660 C24 C 0.086492210 0.344228470 0.936899360 C25 C 0.120415870 0.424628100 0.953274120 C26 C 0.083387600 0.258471830 0.968928800 C27 C 0.049866640 0.177675410 0.953318790 C28 C 0.022382950 0.278291020 0.869154580 C29 C 0.154865220 0.900555780 0.801245810 C30 C 0.136063050 0.952024570 0.751100440 C31 C 0.081027970 0.805160430 0.731566430 C32 C 0.299305480 0.433308720 0.890232380 C33 C 0.347611990 0.409462480 0.905344440 C34 C 0.347475130 0.504576600 0.990403110 C35 C 0.084421030 0.807123970 1.062608780 C36 C 0.088464330 0.860258340 1.113231710 C37 C 0.171153360 0.811303710 1.131846960 H1 H 0.296660720 0.612179390 1.048379240 H2 H 0.208682250 0.484920690 0.868050100 H3 H 0.238689930 0.713021910 1.094885080 H4 H 0.082831880 0.703921380 0.968995130 H5 H 0.052993990 0.623637200 0.767229150 H6 H 0.186155450 0.793351740 0.893886530 H7 H 0.033706890 0.450421720 0.812471850 H8 H 0.144272520 0.417322940 0.992113550 H9 H 0.052273070 0.772810140 0.702383390 H10 H 0.183549980 0.939080280 0.827697840 H11 H 0.106743500 0.249119750 1.007882420 H12 H -0.002509020 0.280572530 0.830919170 H13 H -0.003469590 0.139734760 0.889710450 H14 H 0.084617490 0.931238900 0.683031920 H15 H 0.138014290 0.894569620 1.181348470 H16 H 0.203786290 0.816229190 1.160895830 H17 H 0.050377220 0.806509230 1.036340590 H18 H 0.402892710 0.433801170 0.968865900 H19 H 0.368513320 0.529671810 1.028753130 H20 H 0.281283410 0.404803250 0.851115050 N1 N 0.098333300 0.895934680 0.718647730 N2 N 0.020444930 0.196134500 0.901388250 N3 N 0.368724630 0.449954040 0.957534670 N4 N 0.134529930 0.857334840 1.145405360 O1 O 0.043917350 0.099004140 0.978057910 O2 O 0.148000970 1.034037960 0.733877070 O3 O 0.371508020 0.361022660 0.880013530 O4 O 0.058585840 0.905360620 1.131040140 #END data_SH1_00858 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 39.3269 _cell_length_b 8.7565 _cell_length_c 24.4226 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116699770 0.540489320 0.094588340 C2 C 0.143383850 0.664974370 0.084326440 C3 C 0.166973210 0.616635750 0.042414320 C4 C 0.192926580 0.710796840 0.026858850 C5 C 0.196566500 0.856804100 0.052225820 C6 C 0.172920470 0.906231050 0.094436900 C7 C 0.146015570 0.802803220 0.109349130 C8 C 0.127571710 0.415916080 0.054063780 C9 C 0.157289650 0.464133460 0.023880830 C10 C 0.171277370 0.369871750 -0.014574720 C11 C 0.156371840 0.223884210 -0.024698180 C12 C 0.126460480 0.174583370 0.005522390 C13 C 0.112703280 0.278111150 0.045596230 C14 C 0.115747570 0.485399570 0.154179410 C15 C 0.082185830 0.506921880 0.176974010 C16 C 0.075704850 0.465282410 0.229856590 C17 C 0.102237450 0.400551670 0.262326670 C18 C 0.136078420 0.378539600 0.239659160 C19 C 0.141593490 0.424300390 0.183744800 C20 C 0.080095540 0.595710090 0.085783290 C21 C 0.060355120 0.574474060 0.135093360 C22 C 0.026900350 0.616305230 0.136230990 C23 C 0.011633880 0.680951480 0.088516260 C24 C 0.031343150 0.702664210 0.038739610 C25 C 0.066484600 0.656703720 0.039657760 C26 C 0.016311360 0.765394750 -0.007242390 C27 C -0.018616870 0.811825740 -0.008933420 C28 C -0.022106470 0.725339740 0.087373250 C29 C 0.161592860 0.315738250 0.271456800 C30 C 0.156588770 0.269526910 0.327169470 C31 C 0.097101980 0.356350060 0.316056560 C32 C 0.176676820 1.047858100 0.118746650 C33 C 0.203287530 1.152322970 0.104451260 C34 C 0.222355170 0.956667830 0.038085600 C35 C 0.112222680 0.032972480 -0.004602960 C36 C 0.125553490 -0.071595070 -0.044313700 C37 C 0.169467200 0.123914390 -0.063130330 H1 H 0.210982270 0.677181890 -0.004518820 H2 H 0.128140410 0.837736840 0.140749730 H3 H 0.193593490 0.403391610 -0.037799000 H4 H 0.090403180 0.243281350 0.068529650 H5 H 0.050716360 0.480260940 0.247944630 H6 H 0.166671610 0.408756140 0.166149960 H7 H 0.011521100 0.601549870 0.172752790 H8 H 0.081575970 0.672023480 0.002906290 H9 H 0.072710550 0.368577110 0.336230240 H10 H 0.186867790 0.298858870 0.254979200 H11 H 0.030753890 0.782046840 -0.044499380 H12 H -0.038657460 0.713336410 0.122587590 H13 H -0.060535680 0.818075460 0.041444000 H14 H 0.118540460 0.263707090 0.384971990 H15 H 0.164685890 -0.085233990 -0.100032820 H16 H 0.191680500 0.151243570 -0.087489900 H17 H 0.089959550 -0.004822670 0.017662570 H18 H 0.244138360 1.165752120 0.052019420 H19 H 0.241090560 0.929236440 0.007070170 H20 H 0.159216320 1.085751790 0.150202720 N1 N 0.122528430 0.295749960 0.345648390 N2 N -0.035803990 0.785867840 0.041913440 N3 N 0.225172210 1.093332650 0.062632470 N4 N 0.154921670 -0.012726620 -0.071810140 O1 O -0.034511660 0.868092020 -0.046893610 O2 O 0.177051160 0.213262680 0.358954090 O3 O 0.209071010 1.279313750 0.122978540 O4 O 0.115206740 -0.198574920 -0.056657550 #END data_SH1_00859 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2968 _cell_length_b 17.2188 _cell_length_c 22.31 _cell_angle_alpha 90.0 _cell_angle_beta 115.9661 _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 0.292384100 0.455872540 0.520840700 C2 C 0.317129170 0.534205630 0.556079810 C3 C 0.304026160 0.595323820 0.507678660 C4 C 0.322155800 0.670125430 0.528438210 C5 C 0.354039660 0.687422530 0.598061400 C6 C 0.367385530 0.626210060 0.647064870 C7 C 0.347299140 0.548373900 0.622618250 C8 C 0.263756460 0.478788290 0.447154910 C9 C 0.271340060 0.561390980 0.440980180 C10 C 0.249081910 0.594266130 0.379330340 C11 C 0.218371860 0.546588790 0.321243840 C12 C 0.210569690 0.463408370 0.327072700 C13 C 0.234859160 0.431623430 0.393146870 C14 C 0.350553680 0.394770790 0.542046490 C15 C 0.331524050 0.326991510 0.568600420 C16 C 0.376137120 0.265233040 0.590556090 C17 C 0.441470540 0.268124420 0.587081240 C18 C 0.460973790 0.336147150 0.560412180 C19 C 0.412140160 0.399661120 0.537947280 C20 C 0.238096740 0.415734470 0.538096740 C21 C 0.262663840 0.339829280 0.566184170 C22 C 0.222196370 0.293932060 0.585157340 C23 C 0.155687870 0.321408590 0.577071400 C24 C 0.130617260 0.397739620 0.548837880 C25 C 0.175229390 0.443824210 0.529632890 C26 C 0.066126650 0.423795370 0.541230970 C27 C 0.021010020 0.378774950 0.560054260 C28 C 0.112594160 0.277426760 0.595424680 C29 C 0.524371230 0.338349050 0.557265150 C30 C 0.573639540 0.275724240 0.579381430 C31 C 0.488600230 0.207307500 0.608570830 C32 C 0.398298550 0.643589580 0.714374660 C33 C 0.418648380 0.720682500 0.739645810 C34 C 0.373455880 0.762064670 0.621860660 C35 C 0.180750730 0.417761290 0.270497070 C36 C 0.156277830 0.448341460 0.204338240 C37 C 0.194945580 0.576764560 0.257639890 H1 H 0.312874790 0.717079360 0.493091580 H2 H 0.356846290 0.501979560 0.658438190 H3 H 0.254181430 0.656158370 0.373342310 H4 H 0.229471140 0.369705230 0.398462230 H5 H 0.363080500 0.213648980 0.610717420 H6 H 0.425799650 0.450873230 0.517912830 H7 H 0.239449110 0.236698030 0.606381840 H8 H 0.157389650 0.500898960 0.508480720 H9 H 0.478363180 0.154425030 0.629118900 H10 H 0.539387920 0.388696890 0.537499370 H11 H 0.046976880 0.480514550 0.520271800 H12 H 0.127087760 0.219940850 0.616851160 H13 H 0.019062300 0.272139330 0.600846480 H14 H 0.583899200 0.166792540 0.620568510 H15 H 0.149248510 0.553138380 0.157478910 H16 H 0.198697900 0.638054390 0.248653970 H17 H 0.174700950 0.355792980 0.274283100 H18 H 0.417417920 0.831503550 0.704623450 H19 H 0.365469490 0.811169350 0.588924110 H20 H 0.408459020 0.598463290 0.751258930 N1 N 0.549691270 0.211607090 0.604708730 N2 N 0.050282850 0.304743740 0.587258800 N3 N 0.403365870 0.776660000 0.687635960 N4 N 0.166254920 0.530543690 0.203874540 O1 O -0.036563730 0.395624530 0.555713330 O2 O 0.630742410 0.271190520 0.579051810 O3 O 0.446113090 0.742781920 0.797526260 O4 O 0.129297560 0.413929700 0.151137990 #END data_SH1_00860 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.2815 _cell_length_b 39.9507 _cell_length_c 12.3273 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.525923040 0.124840290 0.073195380 C2 C 0.516328560 0.118716230 0.195582690 C3 C 0.600709740 0.133372050 0.252294330 C4 C 0.607155960 0.130822780 0.362577770 C5 C 0.530192240 0.113630240 0.421201650 C6 C 0.445039720 0.098817880 0.364671950 C7 C 0.441769600 0.102201830 0.248460540 C8 C 0.624788110 0.144555760 0.066081680 C9 C 0.667119790 0.149196380 0.172997620 C10 C 0.755616550 0.166199900 0.185304810 C11 C 0.805801440 0.179310360 0.092093310 C12 C 0.763645190 0.174736650 -0.015769130 C13 C 0.670259660 0.156637530 -0.024362520 C14 C 0.526826800 0.092479210 0.006271670 C15 C 0.445774830 0.092737480 -0.071898910 C16 C 0.432749300 0.066164670 -0.140205790 C17 C 0.499571800 0.038234380 -0.133834960 C18 C 0.581321000 0.037800170 -0.055366970 C19 C 0.591804920 0.066405330 0.014746330 C20 C 0.435726800 0.143609880 0.024864710 C21 C 0.389988700 0.124046020 -0.060511210 C22 C 0.308031590 0.136156360 -0.114747310 C23 C 0.268021670 0.168169820 -0.086558600 C24 C 0.313660100 0.188001800 -0.000721770 C25 C 0.399875830 0.174120750 0.053918210 C26 C 0.274308370 0.218974200 0.025946980 C27 C 0.188566610 0.233198340 -0.027500550 C28 C 0.185222620 0.181640880 -0.138726970 C29 C 0.645616740 0.010626860 -0.049876020 C30 C 0.636367500 -0.018062210 -0.118952060 C31 C 0.489908940 0.010684480 -0.200957430 C32 C 0.370917300 0.082217790 0.422224080 C33 C 0.372878780 0.078593750 0.537866630 C34 C 0.532899430 0.110293120 0.532826270 C35 C 0.812853090 0.187537750 -0.105503580 C36 C 0.905834370 0.205613150 -0.098558760 C37 C 0.895524740 0.196714120 0.099805070 H1 H 0.669758170 0.141611260 0.407085280 H2 H 0.378825820 0.091315140 0.204940190 H3 H 0.788981410 0.170026200 0.264718640 H4 H 0.637699880 0.152981660 -0.104154510 H5 H 0.372458060 0.065743880 -0.199629210 H6 H 0.652335050 0.066521010 0.073777340 H7 H 0.272295830 0.121954970 -0.179182390 H8 H 0.434904220 0.188558100 0.118139330 H9 H 0.431202250 0.008891290 -0.261731570 H10 H 0.706703560 0.010054380 0.008227780 H11 H 0.307707370 0.233935870 0.089705800 H12 H 0.146536240 0.168603340 -0.203576280 H13 H 0.088488050 0.221490360 -0.149152090 H14 H 0.546226070 -0.035319990 -0.242665330 H15 H 1.006791370 0.221487220 0.017144790 H16 H 0.932271100 0.201282470 0.176884880 H17 H 0.782121030 0.184272710 -0.186143930 H18 H 0.462048850 0.091660500 0.667645580 H19 H 0.593491330 0.120544450 0.581431120 H20 H 0.307222110 0.071104700 0.380937410 N1 N 0.553867050 -0.015244080 -0.193182610 N2 N 0.149169330 0.211818580 -0.110517110 N3 N 0.459456500 0.093984250 0.585884110 N4 N 0.941088120 0.208774720 0.010741860 O1 O 0.147530450 0.260094080 -0.011000250 O2 O 0.688253990 -0.043305730 -0.121427470 O3 O 0.312156480 0.064585440 0.596889880 O4 O 0.955704400 0.217962980 -0.171596630 #END data_SH1_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 19.3381 _cell_length_b 35.73 _cell_length_c 16.6725 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307077830 0.868184440 0.175781870 C2 C 0.359994950 0.858123470 0.110741800 C3 C 0.340445960 0.874717910 0.035037620 C4 C 0.380641650 0.869260040 -0.031311690 C5 C 0.441891650 0.847115230 -0.025342800 C6 C 0.461895210 0.830326510 0.050652970 C7 C 0.417791970 0.836925060 0.118761490 C8 C 0.255228750 0.892293160 0.129133170 C9 C 0.276296680 0.895643210 0.046300230 C10 C 0.237233690 0.916040730 -0.006131730 C11 C 0.175658990 0.933966230 0.021408260 C12 C 0.154131510 0.930717770 0.104692310 C13 C 0.197080490 0.908909920 0.157509310 C14 C 0.274012030 0.833833210 0.215427000 C15 C 0.285902540 0.834448120 0.300971950 C16 C 0.260732780 0.806298600 0.348102280 C17 C 0.222718220 0.776373090 0.312354150 C18 C 0.210544180 0.775568760 0.226297620 C19 C 0.238153650 0.805885660 0.179300520 C20 C 0.339094930 0.888486950 0.247825520 C21 C 0.325757270 0.867913790 0.320810500 C22 C 0.349832980 0.881112520 0.392454450 C23 C 0.388143280 0.915259960 0.394692800 C24 C 0.401766500 0.936118220 0.321479340 C25 C 0.375268950 0.921022730 0.247557880 C26 C 0.438931620 0.969157370 0.324313930 C27 C 0.465715710 0.984614700 0.397295140 C28 C 0.413738440 0.929905610 0.465501710 C29 C 0.173657720 0.746457610 0.192283570 C30 C 0.145791350 0.716046110 0.238069830 C31 C 0.196058000 0.747173200 0.357167390 C32 C 0.521313080 0.808924950 0.055777220 C33 C 0.565841380 0.802047050 -0.011334680 C34 C 0.484469180 0.840671850 -0.090540480 C35 C 0.094410280 0.948192590 0.130745650 C36 C 0.051012980 0.970007010 0.079078450 C37 C 0.134179210 0.954948460 -0.029025890 H1 H 0.367095660 0.881416550 -0.088867390 H2 H 0.431896420 0.824627770 0.175927930 H3 H 0.251928790 0.918989950 -0.068643540 H4 H 0.181836960 0.906176010 0.219824390 H5 H 0.268957280 0.806105270 0.412499730 H6 H 0.229590270 0.805753770 0.115024290 H7 H 0.340515020 0.866189110 0.448119000 H8 H 0.384919990 0.936200080 0.192358930 H9 H 0.202652760 0.745516920 0.421616140 H10 H 0.164303690 0.745593640 0.128295900 H11 H 0.449358670 0.984897550 0.270171040 H12 H 0.406033390 0.916229590 0.522824690 H13 H 0.468183790 0.972607170 0.517972570 H14 H 0.141151750 0.698108460 0.355231070 H15 H 0.046451490 0.986819590 -0.038850720 H16 H 0.146277410 0.958849790 -0.091937870 H17 H 0.077926420 0.945951580 0.192608040 H18 H 0.572666310 0.815147070 -0.131263620 H19 H 0.473532880 0.852087910 -0.149407190 H20 H 0.536669050 0.796304860 0.112052330 N1 N 0.160488370 0.719384510 0.321947090 N2 N 0.449622720 0.962087350 0.465837240 N3 N 0.541781880 0.819720170 -0.083195760 N4 N 0.076530330 0.971509080 -0.001486740 O1 O 0.498976800 1.013333830 0.407024240 O2 O 0.112665730 0.689034330 0.214757550 O3 O 0.619190590 0.783762910 -0.013925490 O4 O -0.002467710 0.986576520 0.095247880 #END data_SH1_00862 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8908 _cell_length_b 21.3622 _cell_length_c 25.7061 _cell_angle_alpha 90.0 _cell_angle_beta 31.7062 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228973970 0.353216600 0.239209040 C2 C 0.175888700 0.295811270 0.299672520 C3 C 0.240045150 0.239389600 0.242132900 C4 C 0.207276000 0.182595370 0.282087280 C5 C 0.109507770 0.179394750 0.380769100 C6 C 0.044523250 0.235984980 0.439124090 C7 C 0.082590950 0.294648780 0.393620320 C8 C 0.330282300 0.323549390 0.141008680 C9 C 0.334593470 0.256374740 0.144975480 C10 C 0.418647910 0.220567670 0.064885530 C11 C 0.501930060 0.249892860 -0.022467870 C12 C 0.498128830 0.317477550 -0.026998880 C13 C 0.407850460 0.353086890 0.059363940 C14 C 0.099029920 0.391701350 0.288977570 C15 C 0.105790620 0.455449620 0.303831090 C16 C 0.000057990 0.497924000 0.347294160 C17 C -0.116757720 0.478943510 0.377819480 C18 C -0.124271590 0.414862840 0.363102520 C19 C -0.010206040 0.371927180 0.316987090 C20 C 0.310687940 0.401801430 0.227195470 C21 C 0.235392960 0.461633810 0.266003100 C22 C 0.289789220 0.511750250 0.262730940 C23 C 0.421105910 0.504609810 0.220847610 C24 C 0.497484840 0.444533440 0.181643590 C25 C 0.435685550 0.393206950 0.186839430 C26 C 0.624572280 0.438122800 0.141250450 C27 C 0.687712430 0.488652430 0.135440490 C28 C 0.481015840 0.553726200 0.215645790 C29 C -0.237868330 0.396968520 0.392931070 C30 C -0.352360690 0.439022940 0.438948420 C31 C -0.226642480 0.519960730 0.422146010 C32 C -0.050043710 0.232362060 0.534630130 C33 C -0.089225880 0.174419730 0.581160920 C34 C 0.072503350 0.123192240 0.424897670 C35 C 0.579213800 0.345407780 -0.111963550 C36 C 0.669669080 0.310750960 -0.198624370 C37 C 0.588841970 0.215950470 -0.105661790 H1 H 0.254006780 0.139530970 0.240418120 H2 H 0.035182300 0.337338330 0.436024360 H3 H 0.423774440 0.170026960 0.065978630 H4 H 0.403657420 0.403544840 0.057339850 H5 H 0.002625390 0.546081840 0.359291820 H6 H -0.014017900 0.323942680 0.305420390 H7 H 0.235311460 0.557185450 0.291378530 H8 H 0.491164550 0.348055730 0.157953580 H9 H -0.229692270 0.568535640 0.435958550 H10 H -0.244476130 0.349390640 0.382312680 H11 H 0.682266410 0.393613510 0.111869380 H12 H 0.431415040 0.600077310 0.243056910 H13 H 0.647777030 0.581899760 0.172363240 H14 H -0.415254790 0.531180950 0.482536810 H15 H 0.729398570 0.219542690 -0.247428500 H16 H 0.598156150 0.165431470 -0.108792070 H17 H 0.577155300 0.395672110 -0.116106580 H18 H -0.046271950 0.080195970 0.549598460 H19 H 0.115771440 0.078772980 0.386878510 H20 H -0.099002070 0.274197560 0.578695330 N1 N -0.335220460 0.500823590 0.450118580 N2 N 0.604680260 0.545669700 0.175859310 N3 N -0.019778880 0.121567210 0.517863970 N4 N 0.666048860 0.244771670 -0.186836240 O1 O 0.798555570 0.488506870 0.101658190 O2 O -0.457344290 0.428578250 0.468148210 O3 O -0.170910160 0.165568750 0.664367550 O4 O 0.745463740 0.330188660 -0.277229880 #END data_SH1_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 11.7823 _cell_length_b 33.8807 _cell_length_c 9.072 _cell_angle_alpha 90.0 _cell_angle_beta 72.4955 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178725270 0.382031400 0.669635990 C2 C 0.193176670 0.416869150 0.557533220 C3 C 0.118355930 0.449382000 0.631843470 C4 C 0.117525050 0.483554040 0.552268460 C5 C 0.190852500 0.486901210 0.395686030 C6 C 0.266391260 0.454301490 0.320138490 C7 C 0.264038230 0.418943870 0.409010730 C8 C 0.087666720 0.398122790 0.815879620 C9 C 0.053754560 0.437904070 0.790040680 C10 C -0.026890870 0.457894480 0.905928580 C11 C -0.077244200 0.439264570 1.052259020 C12 C -0.043537120 0.399232310 1.079107480 C13 C 0.041761570 0.379449500 0.953268610 C14 C 0.138067690 0.343939140 0.609320110 C15 C 0.223090490 0.312695390 0.601773210 C16 C 0.204094800 0.276062530 0.550870440 C17 C 0.099983910 0.268892390 0.505357850 C18 C 0.014015600 0.300195020 0.512653030 C19 C 0.038162940 0.338258150 0.567086180 C20 C 0.296016110 0.369198780 0.695780640 C21 C 0.319810150 0.328163060 0.654710590 C22 C 0.420322080 0.310641060 0.669209850 C23 C 0.501419710 0.333088360 0.725023480 C24 C 0.478058520 0.374402510 0.766586950 C25 C 0.370921230 0.391471740 0.749219400 C26 C 0.557192520 0.395876240 0.820507290 C27 C 0.664256660 0.379403330 0.838553020 C28 C 0.604484210 0.316866050 0.741955490 C29 C -0.086526660 0.292936770 0.468311410 C30 C -0.112066140 0.255259030 0.413834250 C31 C 0.076272070 0.232396970 0.452987830 C32 C 0.337057380 0.457849530 0.168442960 C33 C 0.340582970 0.492794760 0.078161530 C34 C 0.193509480 0.520782660 0.309700580 C35 C -0.092829910 0.381464080 1.221262900 C36 C -0.177834880 0.400678720 1.347849690 C37 C -0.159227590 0.458106360 1.173586460 H1 H 0.062127490 0.508402800 0.605439980 H2 H 0.319798190 0.394329090 0.354570170 H3 H -0.053842930 0.487797450 0.889471150 H4 H 0.067956070 0.349581150 0.971170620 H5 H 0.266588320 0.252096200 0.544106630 H6 H -0.024953470 0.361959720 0.573293870 H7 H 0.440242980 0.279866850 0.639145610 H8 H 0.352027360 0.422244130 0.779668720 H9 H 0.135424240 0.207412590 0.443828960 H10 H -0.151071490 0.316029270 0.473307700 H11 H 0.540646750 0.426644070 0.851759120 H12 H 0.628918060 0.286329930 0.713762670 H13 H 0.754484500 0.326559020 0.806738570 H14 H -0.039040980 0.199663140 0.372703040 H15 H -0.265151080 0.453888040 1.398242170 H16 H -0.189395450 0.487931950 1.163797790 H17 H -0.068350230 0.351679630 1.242450360 H18 H 0.264734150 0.548042360 0.100479480 H19 H 0.140146350 0.546486730 0.356719890 H20 H 0.393608750 0.433763770 0.111133510 N1 N -0.022389530 0.226487210 0.410933550 N2 N 0.679196070 0.338680590 0.794717180 N3 N 0.263346670 0.523112680 0.162592970 N4 N -0.205144340 0.439867500 1.310023150 O1 O 0.740148910 0.395381130 0.884691110 O2 O -0.197268130 0.245475950 0.371836970 O3 O 0.399023440 0.499254200 -0.055658860 O4 O -0.226969180 0.388024350 1.477500010 #END data_SH1_00864 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8457 _cell_length_b 10.0856 _cell_length_c 35.6354 _cell_angle_alpha 90.0 _cell_angle_beta 77.7749 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382683240 1.177201840 0.608892390 C2 C 0.401795430 1.059365220 0.582365570 C3 C 0.391397670 1.082905320 0.544653610 C4 C 0.405345720 0.989990440 0.516433140 C5 C 0.430180550 0.869862800 0.524440630 C6 C 0.440772290 0.845486190 0.562328850 C7 C 0.425314470 0.946505540 0.591055860 C8 C 0.360262490 1.270531010 0.582301870 C9 C 0.365968910 1.212212800 0.544613770 C10 C 0.348500090 1.279066840 0.516344170 C11 C 0.324651810 1.406538630 0.524275640 C12 C 0.318775280 1.465856080 0.562140170 C13 C 0.337816770 1.391369360 0.590923060 C14 C 0.341991160 1.138409350 0.645138360 C15 C 0.360772840 1.175527480 0.679081440 C16 C 0.330497390 1.149913330 0.714655260 C17 C 0.280335740 1.086440590 0.718044000 C18 C 0.261173250 1.048805900 0.684008430 C19 C 0.294572990 1.077971700 0.647203560 C20 C 0.426695650 1.240479280 0.625762570 C21 C 0.412641260 1.238024120 0.667217050 C22 C 0.446453820 1.289625170 0.688132520 C23 C 0.495611890 1.345790010 0.668805690 C24 C 0.510023750 1.348611680 0.627090880 C25 C 0.473022320 1.292993700 0.606386460 C26 C 0.557733220 1.403225280 0.608658640 C27 C 0.595058220 1.459024350 0.628771080 C28 C 0.531324420 1.399359940 0.688527730 C29 C 0.212532030 0.987388150 0.687610790 C30 C 0.178748540 0.957550900 0.723985470 C31 C 0.248066290 1.058167350 0.753312180 C32 C 0.464838340 0.728804110 0.569782050 C33 C 0.480498820 0.627136170 0.541566810 C34 C 0.445121160 0.772445270 0.496972390 C35 C 0.295625660 1.589369960 0.569517610 C36 C 0.276441340 1.664971320 0.541245380 C37 C 0.306277300 1.478578440 0.496754370 H1 H 0.397969890 1.005278580 0.487872980 H2 H 0.432904600 0.930043720 0.619475750 H3 H 0.352322720 1.237443260 0.487800040 H4 H 0.333765920 1.434035790 0.619327970 H5 H 0.343703000 1.176790210 0.740595590 H6 H 0.280933780 1.050612610 0.621503790 H7 H 0.436829040 1.288993590 0.719294720 H8 H 0.483099760 1.294243370 0.575261530 H9 H 0.259191630 1.082708030 0.780140260 H10 H 0.197900680 0.958980740 0.662461520 H11 H 0.568841360 1.405819800 0.577622920 H12 H 0.523829840 1.401438760 0.719615620 H13 H 0.603213700 1.490537670 0.684277220 H14 H 0.177683400 0.978035690 0.781597650 H15 H 0.270655950 1.650348980 0.484683210 H16 H 0.309037970 1.442002620 0.467803520 H17 H 0.291061940 1.634406910 0.597601480 H18 H 0.479228090 0.589566140 0.485010600 H19 H 0.438751750 0.782303940 0.468007240 H20 H 0.472901190 0.709681440 0.597883400 N1 N 0.201059850 0.998376210 0.755647320 N2 N 0.577288980 1.451530600 0.669600990 N3 N 0.468416150 0.660383600 0.505304960 N4 N 0.284011480 1.598287470 0.505013960 O1 O 0.638052530 1.509561050 0.615662240 O2 O 0.135354720 0.904025040 0.730634400 O3 O 0.501868320 0.520937970 0.544831240 O4 O 0.255468270 1.774132080 0.544442220 #END data_SH1_00865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.386 _cell_length_b 20.1804 _cell_length_c 38.1019 _cell_angle_alpha 90.0 _cell_angle_beta 42.5939 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376154400 0.407619600 0.358762350 C2 C 0.337051140 0.419908090 0.406900630 C3 C 0.258639290 0.483170240 0.429868200 C4 C 0.213172950 0.504024110 0.473356060 C5 C 0.243593650 0.463009010 0.495871020 C6 C 0.322453970 0.399274580 0.472970460 C7 C 0.367955910 0.379582960 0.427173870 C8 C 0.311705000 0.470617310 0.356695530 C9 C 0.243109250 0.514219310 0.399128090 C10 C 0.178450490 0.573434210 0.404635450 C11 C 0.179119410 0.591863830 0.368293380 C12 C 0.247950630 0.548232370 0.325489020 C13 C 0.314562570 0.486410430 0.321405320 C14 C 0.554336580 0.396091440 0.309326160 C15 C 0.578825770 0.332515350 0.286880820 C16 C 0.729530380 0.312235970 0.242413980 C17 C 0.862203610 0.354168030 0.218356770 C18 C 0.838467680 0.418223630 0.240723830 C19 C 0.677358560 0.437277450 0.287601990 C20 C 0.301510970 0.343850580 0.362137720 C21 C 0.424012480 0.300525260 0.319220160 C22 C 0.383436650 0.240717420 0.314711070 C23 C 0.219690020 0.221388100 0.352580300 C24 C 0.095743810 0.264735900 0.395879800 C25 C 0.144735030 0.327216270 0.398860960 C26 C -0.062483340 0.245533300 0.432345110 C27 C -0.113525300 0.183557070 0.430029880 C28 C 0.171860950 0.161438710 0.349937690 C29 C 0.967780380 0.458455110 0.217111850 C30 C 1.128950110 0.440341650 0.170458650 C31 C 1.017239630 0.336155620 0.173323090 C32 C 0.351364110 0.359938610 0.495081610 C33 C 0.306971500 0.378695970 0.540643030 C34 C 0.200187840 0.481642170 0.539855950 C35 C 0.247972010 0.566554780 0.290511550 C36 C 0.182253980 0.627865370 0.293942090 C37 C 0.115342310 0.651178740 0.371999470 H1 H 0.154094390 0.551326070 0.491353850 H2 H 0.426884190 0.332209080 0.409564510 H3 H 0.126191310 0.607066250 0.436167890 H4 H 0.366421550 0.453242920 0.289729100 H5 H 0.751122540 0.264713850 0.224780280 H6 H 0.657364940 0.484874140 0.304840700 H7 H 0.473170490 0.207276610 0.282843200 H8 H 0.053937340 0.360187350 0.430882890 H9 H 1.045901430 0.289357140 0.154022690 H10 H 0.951417600 0.506224890 0.233439940 H11 H -0.155663110 0.277425930 0.464721920 H12 H 0.256112760 0.126122000 0.319030710 H13 H -0.016994580 0.100518820 0.383876230 H14 H 1.252955130 0.362998240 0.118548540 H15 H 0.070626420 0.710790200 0.340267270 H16 H 0.061678380 0.686649080 0.402634610 H17 H 0.298899850 0.534443590 0.258515760 H18 H 0.198093890 0.456110260 0.592425570 H19 H 0.140944390 0.528260880 0.559453120 H20 H 0.409974910 0.312415460 0.478345790 N1 N 1.139793600 0.376593170 0.151528860 N2 N 0.016960430 0.144527270 0.386113520 N3 N 0.230303460 0.442067080 0.560203090 N4 N 0.117585200 0.667240710 0.337259580 O1 O -0.248735700 0.161490830 0.459764320 O2 O 1.251565780 0.471560670 0.146329970 O3 O 0.326221660 0.348267140 0.563435870 O4 O 0.175620400 0.649141410 0.265543870 #END data_SH1_00866 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.6674 _cell_length_b 9.7557 _cell_length_c 29.8439 _cell_angle_alpha 90.0 _cell_angle_beta 44.2115 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144228050 0.541110560 0.201533040 C2 C 0.162625550 0.662875830 0.157325320 C3 C 0.158102100 0.629064490 0.114099750 C4 C 0.172467910 0.723457540 0.070397800 C5 C 0.191921900 0.855300750 0.067743080 C6 C 0.196581340 0.890061580 0.111098180 C7 C 0.180919770 0.787014890 0.156250780 C8 C 0.128719340 0.434168090 0.178933910 C9 C 0.137336740 0.489022550 0.127334140 C10 C 0.126043830 0.410387580 0.099986240 C11 C 0.105730340 0.274091980 0.122679940 C12 C 0.096956400 0.218193120 0.174595340 C13 C 0.109489680 0.305195090 0.201775080 C14 C 0.189077660 0.491486040 0.196718200 C15 C 0.169087850 0.497408760 0.258945660 C16 C 0.202581830 0.457614180 0.265550670 C17 C 0.257288180 0.410276840 0.210719330 C18 C 0.277688610 0.404027120 0.147938310 C19 C 0.240777460 0.447122640 0.143536610 C20 C 0.096487930 0.575950340 0.273157240 C21 C 0.112392600 0.549133950 0.305751620 C22 C 0.075836240 0.573253920 0.370189530 C23 C 0.021990640 0.624986000 0.404978340 C24 C 0.005691700 0.652216180 0.372496000 C25 C 0.045719870 0.625074130 0.304572460 C26 C -0.046556780 0.702328820 0.406639420 C27 C -0.086942210 0.729976080 0.474238280 C28 C -0.016643380 0.651278500 0.470223480 C29 C 0.330737890 0.358010570 0.095146500 C30 C 0.368065040 0.314715030 0.098585170 C31 C 0.292941380 0.368725780 0.214631530 C32 C 0.215475720 1.018039030 0.108121080 C33 C 0.231253760 1.121895180 0.063518650 C34 C 0.207031050 0.954721460 0.024482590 C35 C 0.077263870 0.086071270 0.196216310 C36 C 0.064562930 -0.002028510 0.169767630 C37 C 0.093619880 0.190005030 0.096769910 H1 H 0.169450410 0.700600240 0.037400700 H2 H 0.184119480 0.811121520 0.188961700 H3 H 0.132160900 0.449178810 0.061168130 H4 H 0.103203720 0.265240320 0.240530220 H5 H 0.188558230 0.461088910 0.311758050 H6 H 0.255280980 0.443177740 0.097101830 H7 H 0.086767540 0.553961290 0.395794400 H8 H 0.034290000 0.644757090 0.279547940 H9 H 0.281193180 0.369977790 0.259453190 H10 H 0.346323110 0.352950250 0.048206060 H11 H -0.059102680 0.722945350 0.382924430 H12 H -0.008030880 0.633981070 0.498236230 H13 H -0.095031990 0.718930060 0.549518010 H14 H 0.370029210 0.294415450 0.165562530 H15 H 0.065800900 0.001317640 0.099801570 H16 H 0.098923500 0.223226550 0.057972010 H17 H 0.070589290 0.043482800 0.234828310 H18 H 0.236175380 1.150097630 -0.008795680 H19 H 0.204876800 0.937656370 -0.009561650 H20 H 0.219097620 1.044953840 0.140171740 N1 N 0.344192530 0.324642090 0.162255950 N2 N -0.066996620 0.699951740 0.501733620 N3 N 0.225198820 1.077894420 0.023046770 N4 N 0.074555160 0.062199650 0.119068370 O1 O -0.133975710 0.773967670 0.509152040 O2 O 0.415450440 0.272537620 0.055546720 O3 O 0.248378170 1.237605310 0.056553230 O4 O 0.047096910 -0.119539510 0.184849570 #END data_SH1_00867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 37.2939 _cell_length_b 12.5367 _cell_length_c 18.3085 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.886240370 0.504504080 0.793424770 C2 C 0.864262040 0.441704430 0.737174930 C3 C 0.857562970 0.334768480 0.763246820 C4 C 0.838352450 0.264955590 0.721412960 C5 C 0.824990070 0.298288740 0.651981110 C6 C 0.831625650 0.405794500 0.625384020 C7 C 0.852004330 0.476272730 0.671540730 C8 C 0.891375770 0.422011200 0.854393730 C9 C 0.874163510 0.322711610 0.835025850 C10 C 0.875462930 0.238004450 0.881880070 C11 C 0.893882840 0.248260940 0.949890920 C12 C 0.911269320 0.347957580 0.969752570 C13 C 0.909125500 0.434788420 0.918485590 C14 C 0.921684290 0.547477200 0.762784260 C15 C 0.923151430 0.662108930 0.770362620 C16 C 0.952549650 0.716917470 0.746442580 C17 C 0.981715400 0.660317580 0.714022490 C18 C 0.980428220 0.544943810 0.706218790 C19 C 0.948854410 0.490951910 0.732282110 C20 C 0.867631810 0.606830810 0.819333630 C21 C 0.890052670 0.698453860 0.804987340 C22 C 0.878554750 0.798172250 0.823846120 C23 C 0.844342130 0.811170140 0.857707690 C24 C 0.821630410 0.719324180 0.872317610 C25 C 0.834981200 0.615998660 0.851409140 C26 C 0.788540050 0.732799110 0.905128690 C27 C 0.774800360 0.834975240 0.926313540 C28 C 0.831364350 0.910201880 0.877915350 C29 C 1.008821420 0.490900400 0.674746430 C30 C 1.040457720 0.543247230 0.648487160 C31 C 1.012118560 0.711711810 0.688887550 C32 C 0.818566770 0.437262080 0.558056030 C33 C 0.798238540 0.368261850 0.511363020 C34 C 0.805399580 0.230972630 0.607389340 C35 C 0.929034910 0.357046710 1.035757530 C36 C 0.931454630 0.271529400 1.087467130 C37 C 0.896041710 0.165152770 0.999365170 H1 H 0.832953240 0.184204390 0.739748540 H2 H 0.857213720 0.556748440 0.652601840 H3 H 0.862753060 0.162563320 0.868623850 H4 H 0.921934530 0.509744280 0.932368720 H5 H 0.954310940 0.803020450 0.751498010 H6 H 0.947419350 0.404918560 0.726911660 H7 H 0.894884660 0.868276630 0.813661290 H8 H 0.818412270 0.546587640 0.861888380 H9 H 1.015352440 0.797451960 0.692508620 H10 H 1.008133670 0.405033660 0.668685030 H11 H 0.771427410 0.664970000 0.916242880 H12 H 0.846479980 0.982893090 0.869092050 H13 H 0.789778300 0.992924060 0.924289930 H14 H 1.061319780 0.694737690 0.640353570 H15 H 0.914997050 0.115746900 1.098861000 H16 H 0.883879620 0.088107160 0.989051180 H17 H 0.942064360 0.430894380 1.051066900 H18 H 0.778833440 0.214618360 0.510018810 H19 H 0.799197940 0.149599010 0.622851190 H20 H 0.823353200 0.517096790 0.537750340 N1 N 1.039154220 0.656442890 0.658619790 N2 N 0.799073060 0.920082530 0.909676460 N3 N 0.793159320 0.264459370 0.542322190 N4 N 0.913545520 0.177044840 1.062954150 O1 O 0.746212140 0.856409790 0.955424400 O2 O 1.066995820 0.504144940 0.619945330 O3 O 0.785443280 0.387130940 0.451297980 O4 O 0.946301880 0.270324540 1.146948440 #END data_SH1_00868 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7128 _cell_length_b 11.2704 _cell_length_c 26.5989 _cell_angle_alpha 90.0 _cell_angle_beta 85.1749 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785169000 0.611120830 0.885893810 C2 C 0.725862960 0.644147830 0.838575460 C3 C 0.805623580 0.635443130 0.794243400 C4 C 0.770400490 0.661134820 0.747799080 C5 C 0.654615790 0.696538090 0.743390090 C6 C 0.573854500 0.705491040 0.787842180 C7 C 0.615227380 0.677453230 0.835893000 C8 C 0.907302580 0.582633720 0.863847500 C9 C 0.916723060 0.597768390 0.809717760 C10 C 1.018767860 0.576906640 0.782393340 C11 C 1.115704420 0.540156970 0.807615310 C12 C 1.106864430 0.524740830 0.862085620 C13 C 0.997465260 0.547861820 0.889135440 C14 C 0.780231590 0.710056790 0.925606690 C15 C 0.725314980 0.667611920 0.972878490 C16 C 0.711919020 0.741777640 1.013565390 C17 C 0.752442160 0.861111400 1.009063050 C18 C 0.807805360 0.904448580 0.961605280 C19 C 0.819820500 0.822794490 0.919876460 C20 C 0.727249410 0.507639440 0.915541520 C21 C 0.692868260 0.543665940 0.966714810 C22 C 0.639377180 0.464688750 0.999786820 C23 C 0.617747880 0.346706830 0.983481440 C24 C 0.652108900 0.309812700 0.932034940 C25 C 0.708191840 0.396363880 0.898673490 C26 C 0.630739460 0.195339920 0.916628490 C27 C 0.575031980 0.107990080 0.949279380 C28 C 0.563906940 0.263161020 1.015341230 C29 C 0.846749260 1.020178640 0.957650330 C30 C 0.835551920 1.102724500 0.998752610 C31 C 0.741171000 0.939974100 1.049004760 C32 C 0.461914170 0.739873800 0.783153600 C33 C 0.419181280 0.768130650 0.735664810 C34 C 0.614350880 0.723590800 0.697345730 C35 C 1.201268730 0.489108770 0.886139730 C36 C 1.310821600 0.465690910 0.859862260 C37 C 1.221021650 0.517822010 0.781849240 H1 H 0.828625520 0.655283330 0.713920500 H2 H 0.556208010 0.683631810 0.869455380 H3 H 1.028086600 0.587625910 0.741702300 H4 H 0.989264870 0.536834910 0.929777550 H5 H 0.670960590 0.712070790 1.049487530 H6 H 0.860883260 0.853554560 0.884187260 H7 H 0.612701050 0.489537790 1.038421480 H8 H 0.734436420 0.370430460 0.860169730 H9 H 0.701056730 0.915255890 1.085709080 H10 H 0.888080810 1.053315320 0.922500920 H11 H 0.655961400 0.166976380 0.878420440 H12 H 0.535425080 0.282953680 1.054255800 H13 H 0.505137090 0.092187040 1.022576170 H14 H 0.771473690 1.108905110 1.073151330 H15 H 1.387586950 0.467192290 0.787376540 H16 H 1.235328710 0.527062380 0.741255490 H17 H 1.195607160 0.477371820 0.926665020 H18 H 0.476228650 0.776314650 0.660431580 H19 H 0.668551640 0.719299880 0.662308870 H20 H 0.401115590 0.746814690 0.815998160 N1 N 0.780098080 1.051743560 1.043698520 N2 N 0.544636820 0.152802120 0.998985020 N3 N 0.504985120 0.756666020 0.694311550 N4 N 1.310764580 0.483340380 0.806549670 O1 O 0.551818100 0.005057520 0.939928070 O2 O 0.866397330 1.206209890 0.999667060 O3 O 0.322848790 0.799245170 0.726996980 O4 O 1.399511140 0.434045010 0.876965290 #END data_SH1_00869 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 27.6419 _cell_length_b 27.6419 _cell_length_c 27.6419 _cell_angle_alpha 118.8484 _cell_angle_beta 118.8484 _cell_angle_gamma 118.8484 _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 0.033884340 0.858117910 0.222836220 C2 C -0.055919570 0.725430660 0.094729760 C3 C 0.019453580 0.744343770 0.151991730 C4 C -0.041592240 0.638440350 0.056366070 C5 C -0.179916810 0.509386320 -0.100018680 C6 C -0.256420840 0.489589810 -0.158463380 C7 C -0.187455060 0.604371880 -0.053068610 C8 C 0.168576440 0.954809110 0.359351980 C9 C 0.156914410 0.884794260 0.314026090 C10 C 0.265705670 0.952422680 0.418601490 C11 C 0.390571300 1.092286210 0.572466220 C12 C 0.403061240 1.163419080 0.618915330 C13 C 0.285490520 1.087605380 0.504411680 C14 C 0.083460190 0.946176470 0.250654350 C15 C 0.023602100 0.944483080 0.232182550 C16 C 0.054198700 1.016605600 0.251909710 C17 C 0.145444610 1.093418830 0.290794290 C18 C 0.206087280 1.095610900 0.309583280 C19 C 0.170543510 1.017910620 0.287534500 C20 C -0.060621510 0.806013400 0.186567020 C21 C -0.064628930 0.858651580 0.192934110 C22 C -0.143053470 0.824719170 0.164161460 C23 C -0.220777160 0.737159040 0.127860900 C24 C -0.217245540 0.683794320 0.121246250 C25 C -0.133006190 0.722619070 0.152508700 C26 C -0.292926820 0.599052000 0.085962270 C27 C -0.377345510 0.559285790 0.054501680 C28 C -0.301898020 0.699478570 0.097706280 C29 C 0.294342840 1.170346120 0.347263870 C30 C 0.330910350 1.248275290 0.369649530 C31 C 0.180006900 1.168276030 0.312143320 C32 C -0.390326870 0.364195680 -0.310110580 C33 C -0.460657110 0.248806670 -0.416688780 C34 C -0.246731700 0.398742670 -0.201824580 C35 C 0.524447220 1.298873530 0.768219190 C36 C 0.642525160 1.375992290 0.883746790 C37 C 0.503875510 1.165681070 0.682988840 H1 H 0.012792800 0.650006810 0.096551650 H2 H -0.242912950 0.591494300 -0.094630930 H3 H 0.259574920 0.902157160 0.387459430 H4 H 0.292920240 1.138983420 0.536966400 H5 H 0.010593620 1.017004640 0.238684500 H6 H 0.214775570 1.018329300 0.301060370 H7 H -0.147822390 0.862897620 0.168212060 H8 H -0.129099290 0.683812070 0.148116850 H9 H 0.139647740 1.172443040 0.300458830 H10 H 0.340040030 1.172670810 0.361525950 H11 H -0.291021610 0.558776290 0.080736590 H12 H -0.310599040 0.734441220 0.100087750 H13 H -0.433119640 0.589847870 0.041895460 H14 H 0.290869060 1.294145640 0.364093250 H15 H 0.702534120 1.350140230 0.907089570 H16 H 0.503670710 1.120843590 0.658484450 H17 H 0.534818690 1.352764530 0.803975860 H18 H -0.425046710 0.198024440 -0.422104780 H19 H -0.197577830 0.404337850 -0.168144970 H20 H -0.448182560 0.348375460 -0.354768810 N1 N 0.266130940 1.239616520 0.348682240 N2 N -0.373959940 0.616935740 0.063840510 N3 N -0.376909440 0.278516120 -0.348335940 N4 N 0.620038320 1.297156500 0.826874680 O1 O -0.448106350 0.485605750 0.022309360 O2 O 0.407118120 1.317565600 0.402851500 O3 O -0.577843240 0.134048430 -0.552127150 O4 O 0.754256350 1.495131230 1.018157540 #END data_SH1_00870 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.0539 _cell_length_b 21.2166 _cell_length_c 24.6226 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.990999030 0.303601460 0.427780000 C2 C 0.967689180 0.244027990 0.395939060 C3 C 0.886677140 0.251343960 0.371168900 C4 C 0.853743850 0.203591510 0.340778950 C5 C 0.899779820 0.146596530 0.333695420 C6 C 0.981355510 0.138896410 0.358501630 C7 C 1.013274520 0.190605410 0.390123140 C8 C 0.914649760 0.345710860 0.418547340 C9 C 0.854201590 0.313609260 0.385009590 C10 C 0.781145250 0.342790100 0.371719360 C11 C 0.765006840 0.405021150 0.391132610 C12 C 0.825555280 0.437622770 0.424905680 C13 C 0.901538570 0.404821300 0.437753350 C14 C 1.008936300 0.290924970 0.487977140 C15 C 1.092051700 0.311587850 0.501742780 C16 C 1.120920100 0.304664860 0.553587670 C17 C 1.068555970 0.276970170 0.593935050 C18 C 0.984829650 0.256067290 0.580378450 C19 C 0.957383280 0.264409980 0.525184690 C20 C 1.072733100 0.333730780 0.408647810 C21 C 1.131117990 0.337797260 0.453166250 C22 C 1.208258500 0.363256110 0.444991660 C23 C 1.230705820 0.385732690 0.392326180 C24 C 1.172268040 0.381796290 0.347326450 C25 C 1.091790440 0.354584950 0.358061770 C26 C 1.194640510 0.403696360 0.296480100 C27 C 1.274427800 0.430913910 0.285017410 C28 C 1.307909230 0.411914290 0.381751030 C29 C 0.934623080 0.229309780 0.619761930 C30 C 0.960846390 0.220615760 0.674890780 C31 C 1.094548110 0.268832260 0.647021780 C32 C 1.025416400 0.083501860 0.351391150 C33 C 0.994675490 0.031535200 0.320072710 C34 C 0.869463650 0.096756270 0.303372500 C35 C 0.809311240 0.497888560 0.443489700 C36 C 0.734063660 0.531281320 0.431132480 C37 C 0.692141030 0.436779040 0.378940680 H1 H 0.793027010 0.207909240 0.321747990 H2 H 1.074011990 0.185707340 0.408923170 H3 H 0.734726830 0.319702750 0.346590820 H4 H 0.947416140 0.428396060 0.462894320 H5 H 1.183101370 0.319795850 0.564967810 H6 H 0.895130690 0.249094900 0.514327000 H7 H 1.253243660 0.366850740 0.477752910 H8 H 1.047399850 0.351269350 0.324991440 H9 H 1.155905220 0.283039160 0.660687430 H10 H 0.872206380 0.213599520 0.610097930 H11 H 1.151612700 0.400986950 0.262711570 H12 H 1.355243860 0.416699940 0.412856290 H13 H 1.384048440 0.451773550 0.324424630 H14 H 1.063515270 0.236854410 0.722928260 H15 H 0.625059040 0.518210560 0.388630360 H16 H 0.643639200 0.416079450 0.354064360 H17 H 0.853958210 0.522570580 0.468650930 H18 H 0.891434450 0.007414260 0.275112060 H19 H 0.809301490 0.098416150 0.283465380 H20 H 1.086184030 0.077288520 0.369676410 N1 N 1.043961750 0.242637590 0.684141880 N2 N 1.327355710 0.432670640 0.331806140 N3 N 0.914121810 0.043680360 0.297392050 N4 N 0.678608210 0.495306580 0.397754500 O1 O 1.300905130 0.451669770 0.242067770 O2 O 0.922252500 0.197731770 0.712843490 O3 O 1.027773110 -0.019257460 0.311051080 O4 O 0.713081840 0.584189770 0.445155210 #END data_SH1_00871 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.6563 _cell_length_b 19.5492 _cell_length_c 14.9332 _cell_angle_alpha 90.0 _cell_angle_beta 119.7446 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.693409050 0.286844820 0.107844850 C2 C 0.709127840 0.330444000 0.034636260 C3 C 0.653923310 0.313591040 -0.071372090 C4 C 0.657477380 0.346580710 -0.149585040 C5 C 0.715931630 0.397650340 -0.125917660 C6 C 0.771688510 0.414884920 -0.019405260 C7 C 0.765456700 0.378654790 0.060149570 C8 C 0.623340270 0.243299210 0.032322490 C9 C 0.601389370 0.260232700 -0.072789280 C10 C 0.540033590 0.227296910 -0.152751840 C11 C 0.497893870 0.176205300 -0.131793360 C12 C 0.519652860 0.158892180 -0.026197180 C13 C 0.584729470 0.195066380 0.055278900 C14 C 0.764335180 0.244129030 0.183326360 C15 C 0.785972780 0.260672270 0.288454190 C16 C 0.847984550 0.228354960 0.368384290 C17 C 0.891106160 0.178283200 0.347375480 C18 C 0.869664560 0.161365500 0.241762510 C19 C 0.803879190 0.196867930 0.160322230 C20 C 0.676838960 0.329525300 0.181094830 C21 C 0.732397630 0.312965210 0.287088020 C22 C 0.728216250 0.345261360 0.365332960 C23 C 0.668768540 0.395328070 0.341713030 C24 C 0.612647490 0.412259090 0.235217520 C25 C 0.619556640 0.376776670 0.155626670 C26 C 0.555309090 0.460833450 0.213189850 C27 C 0.547515470 0.496676680 0.291340350 C28 C 0.661825040 0.429592890 0.417809030 C29 C 0.911813600 0.112789700 0.222265230 C30 C 0.977445210 0.076934980 0.302283790 C31 C 0.954345730 0.143997650 0.425256890 C32 C 0.828074630 0.464420000 0.002669490 C33 C 0.835189840 0.501010790 -0.075444990 C34 C 0.722225500 0.432630710 -0.201979220 C35 C 0.478447950 0.109335060 -0.006749990 C36 C 0.413537430 0.072795430 -0.086805970 C37 C 0.435339130 0.141270870 -0.209709780 H1 H 0.616700530 0.334864530 -0.229842320 H2 H 0.806539130 0.390834760 0.140027790 H3 H 0.522375060 0.239073180 -0.232386290 H4 H 0.601796540 0.182831180 0.134511380 H5 H 0.865427850 0.239858160 0.448030530 H6 H 0.787041470 0.184921030 0.081076800 H7 H 0.769240660 0.333747290 0.445579450 H8 H 0.578207150 0.388734930 0.075758860 H9 H 0.974373380 0.153375330 0.506096840 H10 H 0.896336920 0.099818050 0.143941790 H11 H 0.513252750 0.473814030 0.134190740 H12 H 0.701098030 0.420202850 0.499138970 H13 H 0.600683670 0.501318520 0.449590390 H14 H 1.040097210 0.072266610 0.460775350 H15 H 0.351006530 0.068110540 -0.245301550 H16 H 0.415140970 0.150878580 -0.290539470 H17 H 0.494163730 0.096063840 0.071559290 H18 H 0.781980160 0.505797510 -0.233691110 H19 H 0.683162030 0.423079100 -0.283317140 H20 H 0.869851840 0.477635430 0.081680310 N1 N 0.993849640 0.097126740 0.403248740 N2 N 0.605330800 0.476464280 0.393358780 N3 N 0.777800070 0.480429400 -0.177483360 N4 N 0.396746240 0.093451580 -0.187749630 O1 O 0.499604560 0.540232400 0.281161480 O2 O 1.018749580 0.033390740 0.294375300 O3 O 0.882248960 0.545433900 -0.065221660 O4 O 0.373099060 0.028361680 -0.078942080 #END data_SH1_00872 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.4194 _cell_length_b 14.4728 _cell_length_c 15.4283 _cell_angle_alpha 118.1442 _cell_angle_beta 79.7672 _cell_angle_gamma 113.7254 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771400230 0.272676620 0.751195790 C2 C 0.786435870 0.205358440 0.797698840 C3 C 0.818488900 0.276622260 0.900473920 C4 C 0.836307490 0.233366590 0.956173300 C5 C 0.823090050 0.117641740 0.912260950 C6 C 0.790841310 0.045406110 0.808865470 C7 C 0.773049620 0.095053590 0.753399860 C8 C 0.798292340 0.389981180 0.838386690 C9 C 0.825741410 0.389670960 0.925390280 C10 C 0.852516310 0.486091760 1.011874750 C11 C 0.853168960 0.586821110 1.015669710 C12 C 0.825633200 0.587768310 0.928398380 C13 C 0.798027280 0.483997680 0.839113550 C14 C 0.851903380 0.272507540 0.663396060 C15 C 0.782797700 0.227344420 0.576619720 C16 C 0.837272280 0.219526090 0.489672440 C17 C 0.962542780 0.256185940 0.485176070 C18 C 1.032670390 0.301738700 0.572216680 C19 C 0.971041860 0.308175800 0.662004350 C20 C 0.648953290 0.222829730 0.705298400 C21 C 0.658523930 0.196921030 0.602276940 C22 C 0.559448380 0.151507730 0.547027660 C23 C 0.446764900 0.129889250 0.591648740 C24 C 0.436449160 0.155749730 0.695296090 C25 C 0.543484120 0.203508790 0.750273290 C26 C 0.326888170 0.134466970 0.737782880 C27 C 0.219408900 0.086973450 0.684265270 C28 C 0.343627160 0.084020320 0.539241080 C29 C 1.153940500 0.337011330 0.567063460 C30 C 1.216819570 0.331254520 0.478385430 C31 C 1.022263700 0.250235800 0.399160600 C32 C 0.778281730 -0.066552710 0.767060200 C33 C 0.795626650 -0.117450080 0.821068770 C34 C 0.840060310 0.069452190 0.965138460 C35 C 0.826505450 0.685775700 0.932875960 C36 C 0.853761140 0.789836700 1.021044620 C37 C 0.879624750 0.686768500 1.101199710 H1 H 0.860441520 0.285118300 1.033520180 H2 H 0.748953970 0.042457130 0.676191910 H3 H 0.873445360 0.488079300 1.078257450 H4 H 0.777273880 0.483111470 0.773294240 H5 H 0.787378100 0.185914670 0.423446090 H6 H 1.021890500 0.341907650 0.727659110 H7 H 0.564254720 0.131287930 0.469509050 H8 H 0.537497640 0.223348430 0.827664760 H9 H 0.977089020 0.217484920 0.330872480 H10 H 1.206953600 0.371050240 0.631418030 H11 H 0.318234460 0.153400290 0.814864990 H12 H 0.343073820 0.062174960 0.461736950 H13 H 0.163719730 0.030929660 0.544159900 H14 H 1.183195200 0.280669160 0.333738340 H15 H 0.899061910 0.853101500 1.165612530 H16 H 0.901182360 0.693724920 1.169612590 H17 H 0.806141270 0.687388990 0.868347370 H18 H 0.839636890 -0.074249300 0.961217190 H19 H 0.864219360 0.117002350 1.042498470 H20 H 0.754300670 -0.121043550 0.690172060 N1 N 1.140181730 0.285344510 0.397059550 N2 N 0.238810880 0.064557940 0.583109520 N3 N 0.827036090 -0.039655460 0.921927870 N4 N 0.879563870 0.780264030 1.102648570 O1 O 0.118470590 0.064663610 0.713754940 O2 O 1.322854090 0.359634170 0.465153080 O3 O 0.787055240 -0.214625290 0.792187620 O4 O 0.857251520 0.880930130 1.033662070 #END data_SH1_00873 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 26.0853 _cell_length_b 13.2226 _cell_length_c 11.7224 _cell_angle_alpha 90.0 _cell_angle_beta 78.7159 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208572470 0.328171380 0.623998660 C2 C 0.173157080 0.420228220 0.658469180 C3 C 0.157278650 0.462711890 0.557241960 C4 C 0.125459210 0.545640320 0.568395000 C5 C 0.108068380 0.589889370 0.680399380 C6 C 0.123888010 0.547541160 0.782674560 C7 C 0.157435040 0.460141410 0.766269040 C8 C 0.211221160 0.322630530 0.492287870 C9 C 0.180583610 0.402945770 0.455484730 C10 C 0.177557540 0.412026780 0.340912670 C11 C 0.204785220 0.341828010 0.258083300 C12 C 0.235697660 0.260801320 0.294486820 C13 C 0.237625790 0.254530280 0.416176810 C14 C 0.262378360 0.338688070 0.657049700 C15 C 0.271110970 0.256465090 0.732155960 C16 C 0.316843910 0.251158670 0.772101160 C17 C 0.355818110 0.327166820 0.739208170 C18 C 0.347303370 0.410140990 0.663636300 C19 C 0.298466850 0.412279990 0.623928490 C20 C 0.187522760 0.231144650 0.688213700 C21 C 0.225273510 0.190614380 0.751242380 C22 C 0.214370850 0.103945110 0.814775400 C23 C 0.165574520 0.053876860 0.818452450 C24 C 0.127389690 0.094223760 0.755235120 C25 C 0.140767690 0.185719330 0.689593240 C26 C 0.080246090 0.045146680 0.759393290 C27 C 0.066238650 -0.045961120 0.824236830 C28 C 0.152489170 -0.034025580 0.881347950 C29 C 0.385306120 0.483355360 0.632298800 C30 C 0.434138300 0.482502320 0.670948120 C31 C 0.402809570 0.325534830 0.777044950 C32 C 0.106828000 0.590986010 0.890744620 C33 C 0.073439490 0.677964080 0.908778120 C34 C 0.075844110 0.673842580 0.696731530 C35 C 0.261911670 0.193213430 0.213561750 C36 C 0.260458530 0.198247530 0.092112860 C37 C 0.203094430 0.347451280 0.141074330 H1 H 0.112976490 0.578989470 0.493728970 H2 H 0.169627340 0.427529670 0.841557400 H3 H 0.154811620 0.471677240 0.311039120 H4 H 0.260486980 0.194595950 0.444922300 H5 H 0.324357940 0.190184150 0.828612670 H6 H 0.291429280 0.473597430 0.567516340 H7 H 0.242060430 0.071955910 0.862885030 H8 H 0.112771920 0.216906870 0.641891510 H9 H 0.412435240 0.266563650 0.833518300 H10 H 0.379360380 0.545423150 0.576086190 H11 H 0.051554110 0.074542100 0.712660590 H12 H 0.178569430 -0.069341740 0.930984360 H13 H 0.097034160 -0.143870900 0.929578540 H14 H 0.473082680 0.396252050 0.772849590 H15 H 0.227641600 0.285070980 -0.020464760 H16 H 0.181047690 0.405348030 0.106329400 H17 H 0.285027380 0.132634900 0.239742520 H18 H 0.036484520 0.775393840 0.814259540 H19 H 0.062165110 0.710276090 0.625447480 H20 H 0.118371600 0.560057480 0.967423990 N1 N 0.438775740 0.398040390 0.744718340 N2 N 0.106295560 -0.079521890 0.883271300 N3 N 0.060084700 0.713902980 0.803101590 N4 N 0.229092210 0.280374510 0.065076920 O1 O 0.026073710 -0.095530020 0.834232080 O2 O 0.470315850 0.542595990 0.649135400 O3 O 0.056031140 0.722482650 0.999425120 O4 O 0.281856760 0.143221500 0.013295040 #END data_SH1_00874 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.535 _cell_length_b 12.5554 _cell_length_c 18.839 _cell_angle_alpha 129.7745 _cell_angle_beta 143.0112 _cell_angle_gamma 60.426 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077440650 0.004653920 0.835898840 C2 C 0.091112420 0.150172480 0.940613830 C3 C 0.123717800 0.251169980 0.953662390 C4 C 0.140509310 0.387998190 1.042003840 C5 C 0.125675240 0.430350000 1.121085820 C6 C 0.092861670 0.329283800 1.108490050 C7 C 0.076198390 0.186434480 1.013980790 C8 C 0.105723010 0.033344910 0.790555620 C9 C 0.132656120 0.179634300 0.861770570 C10 C 0.160486480 0.228075200 0.836570520 C11 C 0.162749080 0.133451250 0.739688320 C12 C 0.135741290 -0.013925550 0.667624360 C13 C 0.106978170 -0.059690950 0.697851830 C14 C 0.166317790 -0.099190900 0.891180800 C15 C 0.093940350 -0.216304650 0.816144970 C16 C 0.154746330 -0.321590360 0.848878890 C17 C 0.289856030 -0.315111970 0.957375210 C18 C 0.363328520 -0.197569020 1.033340930 C19 C 0.294744100 -0.089357230 0.994859920 C20 C -0.053408220 -0.065692490 0.721254110 C21 C -0.040605970 -0.195790240 0.712095930 C22 C -0.146042590 -0.275729780 0.616271790 C23 C -0.268556440 -0.229961690 0.525559710 C24 C -0.282176740 -0.099142710 0.534172120 C25 C -0.168155660 -0.018786930 0.636879680 C26 C -0.401274190 -0.055772460 0.445833290 C27 C -0.515809490 -0.134307020 0.342994180 C28 C -0.378439770 -0.306661950 0.426695750 C29 C 0.494143070 -0.192322870 1.138229310 C30 C 0.564048220 -0.298993110 1.177997950 C31 C 0.356293720 -0.418721400 0.994823900 C32 C 0.078735080 0.371400520 1.185567240 C33 C 0.094940340 0.513060740 1.280136730 C34 C 0.141556140 0.567396320 1.212042230 C35 C 0.138174640 -0.104679320 0.573987840 C36 C 0.166599030 -0.061076410 0.542566570 C37 C 0.190323160 0.176755320 0.710211420 H1 H 0.165028630 0.465892970 1.053691650 H2 H 0.051702190 0.109615710 1.003232870 H3 H 0.181057720 0.337461350 0.888696480 H4 H 0.086597400 -0.169234480 0.645096470 H5 H 0.102576200 -0.410687500 0.794100210 H6 H 0.347956500 -0.000885480 1.050382480 H7 H -0.138990680 -0.373855350 0.607291540 H8 H -0.176476100 0.079049460 0.644796610 H9 H 0.309259600 -0.509989850 0.943802790 H10 H 0.549719710 -0.105309520 1.195403520 H11 H -0.412461800 0.041423250 0.451383600 H12 H -0.377164330 -0.405283640 0.413050490 H13 H -0.572440770 -0.317911470 0.270628350 H14 H 0.531306160 -0.486275400 1.124056170 H15 H 0.212078530 0.118070730 0.597638340 H16 H 0.211592660 0.284572000 0.759077810 H17 H 0.118215680 -0.214565000 0.519798400 H18 H 0.138829800 0.704906950 1.351514850 H19 H 0.166032200 0.649524880 1.227908690 H20 H 0.054321170 0.297019050 1.176964230 N1 N 0.483422050 -0.409916970 1.097309910 N2 N -0.492457370 -0.261070340 0.342732070 N3 N 0.127018940 0.604294200 1.285137390 N4 N 0.191767910 0.085442620 0.618582210 O1 O -0.625300640 -0.106624890 0.259970370 O2 O 0.678638480 -0.305483490 1.268247260 O3 O 0.084964940 0.562036410 1.353063370 O4 O 0.171491600 -0.131235670 0.462441180 #END data_SH1_00875 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.3652 _cell_length_b 21.2464 _cell_length_c 12.5032 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.574642890 0.418881840 0.575081170 C2 C 0.477396400 0.396976900 0.540760000 C3 C 0.484549020 0.346360060 0.464028000 C4 C 0.405788440 0.319751070 0.422762560 C5 C 0.316660920 0.342238140 0.455871160 C6 C 0.308920270 0.393164680 0.533072610 C7 C 0.393988800 0.419592870 0.574148740 C8 C 0.638081570 0.375371320 0.509754330 C9 C 0.582941660 0.333127300 0.445047400 C10 C 0.625750940 0.290167590 0.380334270 C11 C 0.725021290 0.287313770 0.377113780 C12 C 0.780972420 0.329681730 0.442016340 C13 C 0.732505510 0.374078220 0.508831090 C14 C 0.592136400 0.488979330 0.553775430 C15 C 0.615849920 0.520916150 0.652090200 C16 C 0.634254660 0.583991520 0.651263000 C17 C 0.629918240 0.618011700 0.552898530 C18 C 0.606104000 0.586181400 0.453632740 C19 C 0.587320110 0.519695610 0.458802320 C20 C 0.590934610 0.414197730 0.696049550 C21 C 0.615110720 0.475125290 0.739210430 C22 C 0.632599490 0.481624470 0.846028970 C23 C 0.626827730 0.427972140 0.914483590 C24 C 0.602536710 0.366501840 0.871612020 C25 C 0.584781950 0.362156400 0.758536820 C26 C 0.597126780 0.314846360 0.938612950 C27 C 0.614544220 0.318251130 1.051324590 C28 C 0.643792890 0.431836900 1.023161480 C29 C 0.602104450 0.619569820 0.358804440 C30 C 0.620560940 0.685739440 0.352083180 C31 C 0.647893840 0.681875370 0.547398810 C32 C 0.222261150 0.414594230 0.564588400 C33 C 0.136847230 0.388887630 0.524595950 C34 C 0.234693750 0.317052780 0.416711790 C35 C 0.877069070 0.326521120 0.438307280 C36 C 0.926531190 0.282664580 0.372318760 C37 C 0.771990940 0.244782410 0.313095760 H1 H 0.409273260 0.281676830 0.365021730 H2 H 0.389567370 0.457605590 0.631797620 H3 H 0.585925420 0.257912990 0.330956670 H4 H 0.773086180 0.406049170 0.557782240 H5 H 0.652224370 0.609080160 0.724010030 H6 H 0.569436890 0.495171500 0.385571080 H7 H 0.650894450 0.526867870 0.880428530 H8 H 0.566580970 0.316688670 0.725147470 H9 H 0.666160450 0.709320630 0.617373920 H10 H 0.584453670 0.596327850 0.284476860 H11 H 0.579102260 0.268884530 0.907518000 H12 H 0.662308470 0.475725870 1.061857410 H13 H 0.650376440 0.383852930 1.165187250 H14 H 0.656574450 0.759463150 0.450470420 H15 H 0.899267320 0.211839340 0.264519370 H16 H 0.735895740 0.211495930 0.262176600 H17 H 0.919360560 0.357839100 0.486292170 H18 H 0.092120250 0.320408590 0.420166610 H19 H 0.233930490 0.279013880 0.358979230 H20 H 0.215725050 0.452471530 0.622004140 N1 N 0.643307840 0.712687970 0.453755650 N2 N 0.637846210 0.380588350 1.085670830 N3 N 0.151799830 0.339134620 0.449266230 N4 N 0.865443290 0.243137250 0.311658730 O1 O 0.611861180 0.276144850 1.117816770 O2 O 0.619125050 0.719890660 0.273475590 O3 O 0.056967350 0.403890800 0.546448420 O4 O 1.010515960 0.275624070 0.362572790 #END data_SH1_00876 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.7509 _cell_length_b 20.965 _cell_length_c 33.4313 _cell_angle_alpha 90.0 _cell_angle_beta 39.4471 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348899400 0.552894690 0.912600800 C2 C 0.458061700 0.562155730 0.894576440 C3 C 0.422165560 0.573138870 0.950205440 C4 C 0.505843220 0.582625600 0.944830750 C5 C 0.628597540 0.581620530 0.884063510 C6 C 0.665390730 0.570591590 0.827864230 C7 C 0.573780220 0.560854290 0.836069440 C8 C 0.246846520 0.559764060 0.984456920 C9 C 0.292831900 0.571670170 1.005242650 C10 C 0.216710670 0.579339770 1.067869170 C11 C 0.091824140 0.575513550 1.112483210 C12 C 0.044896530 0.563544050 1.091909340 C13 C 0.128812440 0.555815720 1.025419470 C14 C 0.342318690 0.600816060 0.880707850 C15 C 0.338515230 0.567659560 0.844401980 C16 C 0.332469280 0.601442390 0.812001930 C17 C 0.329928660 0.669509590 0.814268580 C18 C 0.333720810 0.703206310 0.850713960 C19 C 0.340074520 0.665409510 0.883995130 C20 C 0.348400780 0.488835340 0.890649900 C21 C 0.342243890 0.499089840 0.850487880 C22 C 0.340809140 0.448149670 0.825604580 C23 C 0.345435330 0.384923970 0.839510780 C24 C 0.351639250 0.374235020 0.879895670 C25 C 0.352897410 0.429498840 0.904933830 C26 C 0.356100570 0.312805990 0.893058500 C27 C 0.354945400 0.257230010 0.868575900 C28 C 0.344265470 0.331644680 0.815604030 C29 C 0.331205680 0.769138970 0.852596940 C30 C 0.324904310 0.807558760 0.819788260 C31 C 0.323816630 0.706087160 0.782412000 C32 C 0.784510580 0.569719550 0.769236220 C33 C 0.876934060 0.579314970 0.760137780 C34 C 0.717016440 0.590942770 0.875868200 C35 C -0.076207580 0.559922780 1.135507630 C36 C -0.161072900 0.567487920 1.201854750 C37 C 0.010761100 0.582901180 1.176410150 H1 H 0.481197160 0.590973140 0.985880340 H2 H 0.599559440 0.552556640 0.794687760 H3 H 0.248994610 0.588326820 1.084693640 H4 H 0.095437950 0.546860330 1.009207900 H5 H 0.329521180 0.577679550 0.784383270 H6 H 0.342982940 0.689717780 0.911416230 H7 H 0.336219740 0.454568510 0.795307600 H8 H 0.357485080 0.422446610 0.935148340 H9 H 0.320652190 0.684981520 0.754139040 H10 H 0.333979750 0.794682860 0.879583680 H11 H 0.360734510 0.304324920 0.923060190 H12 H 0.339783640 0.335160320 0.785137000 H13 H 0.347839100 0.233966070 0.811739420 H14 H 0.317070210 0.796466570 0.761899550 H15 H -0.164984780 0.584539910 1.264060630 H16 H 0.037855750 0.591959670 1.195877050 H17 H -0.112055550 0.551033530 1.120691270 H18 H 0.895976380 0.596625680 0.812576640 H19 H 0.697668730 0.599472320 0.915098300 H20 H 0.812844790 0.561549240 0.727109200 N1 N 0.321543150 0.770054210 0.785384890 N2 N 0.348723310 0.272717450 0.829461470 N3 N 0.831806490 0.589752390 0.818139840 N4 N -0.106247980 0.579059380 1.217322900 O1 O 0.358498720 0.201110870 0.876909380 O2 O 0.322225510 0.865638470 0.817997270 O3 O 0.984202650 0.579566820 0.711032200 O4 O -0.269198030 0.565284640 1.244409410 #END data_SH1_00877 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 25.2133 _cell_length_b 8.8431 _cell_length_c 21.0352 _cell_angle_alpha 90.0 _cell_angle_beta 58.4527 _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 0.709211600 0.473797440 0.222888090 C2 C 0.691297680 0.596502370 0.185952870 C3 C 0.704617530 0.546133770 0.113690840 C4 C 0.692152020 0.638495460 0.071038610 C5 C 0.665964390 0.784653510 0.098274500 C6 C 0.652431800 0.836112950 0.170951790 C7 C 0.666420400 0.734521300 0.213710070 C8 C 0.734182380 0.347997340 0.164002060 C9 C 0.730873360 0.393962110 0.100251570 C10 C 0.750846260 0.298305140 0.040996500 C11 C 0.774923990 0.153085370 0.042506980 C12 C 0.778396620 0.106050750 0.106480230 C13 C 0.756765860 0.210995550 0.167468500 C14 C 0.756684610 0.527752190 0.242613640 C15 C 0.731886140 0.509709140 0.321557530 C16 C 0.766716810 0.551034500 0.351186590 C17 C 0.827589870 0.611950850 0.303753950 C18 C 0.852856890 0.630428940 0.224245420 C19 C 0.814293350 0.585188230 0.195797080 C20 C 0.654668520 0.422965470 0.298991110 C21 C 0.669417200 0.445549730 0.356080050 C22 C 0.627062040 0.407606700 0.428366350 C23 C 0.568317890 0.345707400 0.447040890 C24 C 0.553148770 0.322652870 0.389879900 C25 C 0.599373400 0.364445550 0.314572300 C26 C 0.496117750 0.262643550 0.408567330 C27 C 0.449533270 0.220394470 0.483189230 C28 C 0.523718650 0.305348310 0.519270460 C29 C 0.911866510 0.689529150 0.178801110 C30 C 0.950922130 0.735188710 0.206092930 C31 C 0.864864520 0.655603150 0.330734990 C32 C 0.627076850 0.977881970 0.196798930 C33 C 0.612844420 1.080543660 0.155052290 C34 C 0.652423750 0.882763420 0.057473110 C35 C 0.801790240 -0.034843740 0.107379000 C36 C 0.823533720 -0.140793560 0.047219350 C37 C 0.795780720 0.051776330 -0.015899090 H1 H 0.701724750 0.603337850 0.016574770 H2 H 0.656635320 0.770976830 0.268040310 H3 H 0.748855390 0.330123200 -0.007548680 H4 H 0.759002170 0.177866270 0.215646270 H5 H 0.749162770 0.538637990 0.410297030 H6 H 0.832361940 0.598155320 0.136642610 H7 H 0.637004330 0.423450300 0.472280690 H8 H 0.588877370 0.348039330 0.271205520 H9 H 0.849792020 0.645819660 0.389177740 H10 H 0.931110860 0.703739720 0.119550560 H11 H 0.484362420 0.245029230 0.366449510 H12 H 0.531072210 0.318627350 0.565319100 H13 H 0.436444290 0.218148410 0.588300200 H14 H 0.948936000 0.744254670 0.305068470 H15 H 0.833384800 -0.157592320 -0.056008280 H16 H 0.794915190 0.077408680 -0.065726070 H17 H 0.804577720 -0.070954680 0.154719520 H18 H 0.618033740 1.090750050 0.054209620 H19 H 0.660985040 0.853751100 0.002821430 H20 H 0.616825810 1.017276440 0.250812740 N1 N 0.921956270 0.712565280 0.284826230 N2 N 0.468840100 0.247378260 0.535243590 N3 N 0.627804140 1.019625240 0.084473630 N4 N 0.818201310 -0.084110750 -0.012972880 O1 O 0.397939370 0.166798010 0.506113760 O2 O 1.003371160 0.788419230 0.171517040 O3 O 0.590559750 1.207460260 0.172064920 O4 O 0.844967650 -0.267314260 0.041855210 #END data_SH1_00878 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.3969 _cell_length_b 24.2382 _cell_length_c 20.7379 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372414190 0.818887040 0.519842260 C2 C 0.306276840 0.834386250 0.577426980 C3 C 0.294611800 0.787675460 0.620049290 C4 C 0.238232740 0.792486630 0.674644120 C5 C 0.191070960 0.843820430 0.689235310 C6 C 0.202479980 0.891012920 0.646564320 C7 C 0.262652060 0.883804330 0.589670700 C8 C 0.397263100 0.758341940 0.534134060 C9 C 0.350331010 0.741112030 0.593542000 C10 C 0.362799510 0.688392530 0.615386130 C11 C 0.422338040 0.650572790 0.579224700 C12 C 0.469802270 0.667621580 0.519389200 C13 C 0.454333630 0.723602630 0.498463410 C14 C 0.320926800 0.827296000 0.454523460 C15 C 0.378170220 0.864764310 0.414916610 C16 C 0.345539400 0.878046690 0.354472800 C17 C 0.254791150 0.854716840 0.330795170 C18 C 0.196787150 0.816972870 0.370383960 C19 C 0.234386750 0.804314330 0.433708150 C20 C 0.465187430 0.855536780 0.513294610 C21 C 0.466504230 0.882058790 0.450905030 C22 C 0.543015290 0.916712100 0.434927040 C23 C 0.621392520 0.926507840 0.480161190 C24 C 0.620568730 0.899958580 0.543044220 C25 C 0.538298330 0.863814530 0.557520940 C26 C 0.696838780 0.909734910 0.586499930 C27 C 0.779310140 0.945566740 0.572962060 C28 C 0.700617190 0.961182150 0.466549480 C29 C 0.109005600 0.794606010 0.346987370 C30 C 0.070402180 0.806716510 0.284111250 C31 C 0.218281710 0.866706120 0.270013030 C32 C 0.156476130 0.940539820 0.661142010 C33 C 0.096317200 0.948498260 0.717523200 C34 C 0.133177920 0.851008270 0.743804290 C35 C 0.527319630 0.630668180 0.484740550 C36 C 0.543562270 0.574802500 0.504793860 C37 C 0.437474230 0.596745840 0.599061750 H1 H 0.228303230 0.758024590 0.707444210 H2 H 0.271999660 0.918550360 0.557290720 H3 H 0.328352620 0.674428110 0.659858200 H4 H 0.489147580 0.737049180 0.453951390 H5 H 0.387153520 0.906085590 0.323769750 H6 H 0.192119120 0.776248980 0.463917110 H7 H 0.545748180 0.937138310 0.388383850 H8 H 0.536441580 0.843650200 0.604182340 H9 H 0.256634170 0.894384590 0.237298160 H10 H 0.065277600 0.766468860 0.376059970 H11 H 0.696939210 0.890183590 0.633431270 H12 H 0.707242600 0.982658250 0.420917190 H13 H 0.831062150 0.995115670 0.499650700 H14 H 0.106501470 0.853171540 0.204397870 H15 H 0.504536070 0.522701910 0.578971880 H16 H 0.404960550 0.580547160 0.643005160 H17 H 0.562972170 0.642938120 0.440146860 H18 H 0.047404240 0.904661620 0.796407810 H19 H 0.120674550 0.818089700 0.778229630 H20 H 0.164490700 0.975918840 0.629708520 N1 N 0.132691260 0.844156330 0.248980900 N2 N 0.773324120 0.969647780 0.510024860 N3 N 0.089677390 0.899766730 0.756327870 N4 N 0.493862430 0.562056530 0.564084860 O1 O 0.850351430 0.957235790 0.607303340 O2 O -0.005662970 0.789573200 0.258513640 O3 O 0.052415630 0.990009920 0.735221720 O4 O 0.592468210 0.538769340 0.478351050 #END data_SH1_00879 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7834 _cell_length_b 18.6011 _cell_length_c 19.9 _cell_angle_alpha 90.0 _cell_angle_beta 91.5449 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261151160 0.926825370 0.585629480 C2 C 0.251521520 1.008379710 0.592179970 C3 C 0.287381480 1.034259330 0.652602550 C4 C 0.285548510 1.105724670 0.668255560 C5 C 0.248070380 1.154493890 0.624639970 C6 C 0.211855920 1.128836890 0.563737900 C7 C 0.215394780 1.053057470 0.549519070 C8 C 0.306334190 0.908903020 0.648760880 C9 C 0.320949140 0.973347370 0.687246710 C10 C 0.360592700 0.969552370 0.745702550 C11 C 0.387394900 0.901690040 0.768414850 C12 C 0.372899540 0.836601420 0.729943770 C13 C 0.330867550 0.843488020 0.668716640 C14 C 0.190460710 0.885599080 0.581395300 C15 C 0.185726720 0.844118490 0.520053160 C16 C 0.126780800 0.803174510 0.506151680 C17 C 0.070086420 0.801660370 0.552511390 C18 C 0.074481000 0.843266760 0.614353690 C19 C 0.137704500 0.885528750 0.626640980 C20 C 0.296287860 0.904434810 0.520169340 C21 C 0.250527190 0.855654240 0.482561080 C22 C 0.271645090 0.828964350 0.422332980 C23 C 0.339018150 0.849549190 0.396895830 C24 C 0.385358360 0.898621130 0.434468970 C25 C 0.360646970 0.925212400 0.497650770 C26 C 0.450499060 0.918218660 0.409374290 C27 C 0.475991940 0.892322640 0.346604920 C28 C 0.363056910 0.824200540 0.336240480 C29 C 0.019276010 0.841416480 0.658913700 C30 C -0.044049790 0.799692490 0.647550110 C31 C 0.009223130 0.761170090 0.541004510 C32 C 0.175704820 1.176522550 0.521846570 C33 C 0.171592080 1.252104520 0.535160800 C34 C 0.244471490 1.227340620 0.638017360 C35 C 0.399115490 0.771150240 0.752386870 C36 C 0.441032590 0.763236750 0.813181160 C37 C 0.427792620 0.894716670 0.827184410 H1 H 0.312047160 1.126520600 0.713336440 H2 H 0.188705370 1.032954520 0.504320130 H3 H 0.372322560 1.017161820 0.775530440 H4 H 0.319516890 0.795522680 0.639369570 H5 H 0.121919670 0.771534780 0.460429500 H6 H 0.141914640 0.916908340 0.672499230 H7 H 0.238261760 0.792247440 0.393113820 H8 H 0.394499250 0.961854420 0.526367940 H9 H 0.001464730 0.728570440 0.496272290 H10 H 0.022017280 0.872179650 0.705086280 H11 H 0.485391800 0.954709670 0.436939380 H12 H 0.332025580 0.787469230 0.304964990 H13 H 0.443854890 0.825653780 0.269041890 H14 H -0.087673040 0.730944880 0.576660440 H15 H 0.481863890 0.825584000 0.890458150 H16 H 0.441148190 0.940342290 0.858954090 H17 H 0.388634320 0.722383330 0.724132120 H18 H 0.206468370 1.325263570 0.606288940 H19 H 0.269882090 1.251093320 0.682226270 H20 H 0.148575650 1.157985400 0.476394930 N1 N -0.043282510 0.760751800 0.585498400 N2 N 0.426675940 0.844477740 0.313523250 N3 N 0.208826560 1.271987420 0.596096740 N4 N 0.452326250 0.830194400 0.847342850 O1 O 0.532110200 0.905804610 0.319615870 O2 O -0.095845770 0.793953760 0.683010020 O3 O 0.141468230 1.298957870 0.502079720 O4 O 0.466821120 0.708647570 0.837791560 #END data_SH1_00880 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 32.8307 _cell_length_b 32.8307 _cell_length_c 12.7796 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.054007630 0.574930580 0.272121510 C2 C -0.085628750 0.546212370 0.320710610 C3 C -0.090651980 0.555103630 0.430681830 C4 C -0.117508130 0.532993930 0.489322730 C5 C -0.140496000 0.501144990 0.441342100 C6 C -0.135602760 0.492023580 0.330698650 C7 C -0.106923300 0.516206230 0.272376140 C8 C -0.041512020 0.601166540 0.366086770 C9 C -0.063639900 0.588755650 0.458465870 C10 C -0.057122030 0.608225880 0.551433230 C11 C -0.028391980 0.640815640 0.556644240 C12 C -0.006008370 0.653473510 0.463988790 C13 C -0.013981800 0.631978230 0.367966740 C14 C -0.018121260 0.552459270 0.221420490 C15 C -0.014768650 0.563397630 0.112251130 C16 C 0.015312610 0.546770380 0.052012860 C17 C 0.043321200 0.518609100 0.097542350 C18 C 0.040135600 0.507458620 0.207366620 C19 C 0.007907700 0.525824030 0.267437640 C20 C -0.070778330 0.599879770 0.180258530 C21 C -0.047013320 0.592433730 0.087045050 C22 C -0.056773170 0.611681590 -0.004340700 C23 C -0.090509710 0.639109610 -0.007084350 C24 C -0.114566840 0.646754800 0.086422590 C25 C -0.103026500 0.625722480 0.180714170 C26 C -0.147183080 0.673372460 0.082909330 C27 C -0.159129190 0.694576450 -0.010184370 C28 C -0.101751670 0.659402920 -0.097408140 C29 C 0.067420490 0.480157750 0.250688490 C30 C 0.099682330 0.461567970 0.192159090 C31 C 0.074345380 0.500866660 0.040265950 C32 C -0.158012510 0.461110730 0.285004850 C33 C -0.186690580 0.436721200 0.341767990 C34 C -0.168089830 0.477807030 0.496934740 C35 C 0.021745140 0.685074900 0.469888600 C36 C 0.030087310 0.706822460 0.564730250 C37 C -0.020592720 0.661580350 0.648639900 H1 H -0.121842620 0.539066590 0.572063740 H2 H -0.102874270 0.509839340 0.189768780 H3 H -0.073350010 0.599488710 0.621942580 H4 H 0.002428600 0.640996650 0.298070030 H5 H 0.018484620 0.554482130 -0.030172910 H6 H 0.005059730 0.517867180 0.349464190 H7 H -0.039408500 0.606612850 -0.075430740 H8 H -0.120615610 0.631051890 0.251215850 H9 H 0.078973660 0.507422650 -0.041986450 H10 H 0.065318490 0.471656340 0.332350700 H11 H -0.165286920 0.679276500 0.152059940 H12 H -0.085550050 0.655527500 -0.170613780 H13 H -0.141655550 0.699763750 -0.164244460 H14 H 0.122893750 0.461617930 0.042587980 H15 H 0.012123430 0.707164020 0.718992250 H16 H -0.035868380 0.654185250 0.721369110 H17 H 0.038564820 0.694734140 0.401389990 H18 H -0.209449820 0.431091140 0.491100050 H19 H -0.173666320 0.482496650 0.579639710 H20 H -0.154602460 0.454074480 0.202716220 N1 N 0.100262520 0.474469650 0.085130400 N2 N -0.133634550 0.685033300 -0.097735470 N3 N -0.189303970 0.448032540 0.449779860 N4 N 0.006597720 0.692127080 0.651270000 O1 O -0.187146240 0.718600520 -0.022511710 O2 O 0.125370870 0.437239980 0.221820180 O3 O -0.208017280 0.408844690 0.309967170 O4 O 0.053742780 0.734994340 0.579197140 #END data_SH1_00881 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.5265 _cell_length_b 17.5265 _cell_length_c 17.5265 _cell_angle_alpha 94.312 _cell_angle_beta 94.312 _cell_angle_gamma 94.312 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876050600 0.762011360 0.456379970 C2 C 0.848969630 0.677439850 0.434316630 C3 C 0.868048130 0.654986470 0.357490220 C4 C 0.849012090 0.581622560 0.326293600 C5 C 0.810257620 0.527478990 0.369988150 C6 C 0.790873010 0.549663840 0.447349100 C7 C 0.812195330 0.627634480 0.477580620 C8 C 0.912624940 0.785448500 0.383951500 C9 C 0.907030930 0.721122140 0.326651730 C10 C 0.936162680 0.729472380 0.257354410 C11 C 0.972059140 0.801960990 0.242007970 C12 C 0.977897750 0.866960520 0.299402550 C13 C 0.946297500 0.855178230 0.371478510 C14 C 0.810971470 0.811067810 0.478348260 C15 C 0.827606940 0.847252560 0.555230520 C16 C 0.776904020 0.893736710 0.586355680 C17 C 0.707603030 0.906273640 0.542523740 C18 C 0.690477330 0.870050680 0.465105370 C19 C 0.745759570 0.821595860 0.434959110 C20 C 0.931635850 0.774071640 0.528914400 C21 C 0.901492630 0.824596350 0.586195140 C22 C 0.942079280 0.843086060 0.655582060 C23 C 1.014241120 0.812230100 0.671048520 C24 C 1.044942330 0.761343300 0.613674410 C25 C 0.999960250 0.743653060 0.541492830 C26 C 1.114882890 0.731766590 0.629244030 C27 C 1.160457270 0.748709430 0.700729670 C28 C 1.057720080 0.828996490 0.740267640 C29 C 0.623198270 0.882579110 0.423144870 C30 C 0.567500610 0.930595420 0.452172960 C31 C 0.654275840 0.952756780 0.571149250 C32 C 0.753327990 0.496780790 0.489170250 C33 C 0.731645120 0.418948510 0.460056340 C34 C 0.789619500 0.452504210 0.341275390 C35 C 1.012781540 0.936913390 0.283956810 C36 C 1.044554040 0.949734460 0.212578280 C37 C 1.002515490 0.813649990 0.172889610 H1 H 0.862694910 0.563319020 0.268714650 H2 H 0.798207240 0.645205780 0.535179070 H3 H 0.932693900 0.682054810 0.213352470 H4 H 0.950123360 0.903003340 0.414967400 H5 H 0.788048310 0.921584040 0.643975470 H6 H 0.733954150 0.794096980 0.377323750 H7 H 0.920702240 0.880905370 0.699571790 H8 H 1.021953600 0.705806850 0.498014470 H9 H 0.662354320 0.981996330 0.628234010 H10 H 0.609905100 0.855898540 0.365472040 H11 H 1.138249320 0.693839690 0.586939750 H12 H 1.039262420 0.866359820 0.786238700 H13 H 1.156870400 0.811725840 0.804126940 H14 H 0.550817470 0.997667320 0.550057510 H15 H 1.058116300 0.890511510 0.109221950 H16 H 1.000691550 0.768448360 0.126911080 H17 H 1.017425640 0.985656370 0.326277820 H18 H 0.738291230 0.347986340 0.362172870 H19 H 0.801795420 0.431051040 0.284224190 H20 H 0.738637920 0.512700130 0.546798360 N1 N 0.589559760 0.963532390 0.528630780 N2 N 1.125410640 0.799143880 0.753260960 N3 N 0.753189710 0.402788220 0.383661090 N4 N 1.035972890 0.882462240 0.160015980 O1 O 1.222556160 0.726118320 0.720774420 O2 O 0.506554540 0.945746430 0.420639750 O3 O 0.698595070 0.367594860 0.491477670 O4 O 1.076436180 1.008521500 0.192645440 #END data_SH1_00882 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.2555 _cell_length_b 24.089 _cell_length_c 23.8962 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.762938810 0.419705720 0.075673390 C2 C 0.779812730 0.481273050 0.062786150 C3 C 0.878890240 0.493725510 0.064954850 C4 C 0.909595800 0.546474590 0.054728990 C5 C 0.843319270 0.589067850 0.041932670 C6 C 0.743491480 0.576842830 0.039673390 C7 C 0.714760250 0.520618200 0.050766840 C8 C 0.862954750 0.398335560 0.085433000 C9 C 0.929801550 0.442939490 0.078818570 C10 C 1.023409990 0.432938760 0.085720140 C11 C 1.054612940 0.378286770 0.099462090 C12 C 0.987739030 0.333188650 0.106185960 C13 C 0.889912760 0.345892640 0.098477390 C14 C 0.697670520 0.410267710 0.125799900 C15 C 0.617328080 0.377631730 0.109181960 C16 C 0.550001690 0.364332680 0.147585200 C17 C 0.559563310 0.382841100 0.204064820 C18 C 0.640238670 0.415700060 0.221095390 C19 C 0.709189240 0.428596600 0.179044520 C20 C 0.711306200 0.388956610 0.028664520 C21 C 0.625675780 0.364583860 0.049702110 C22 C 0.568659680 0.335164190 0.014613340 C23 C 0.594190580 0.328699040 -0.042798000 C24 C 0.680268690 0.353110900 -0.064268770 C25 C 0.737907320 0.383702860 -0.025591820 C26 C 0.704333510 0.346606300 -0.119944730 C27 C 0.647872920 0.316315780 -0.159058250 C28 C 0.539126020 0.299367780 -0.080160230 C29 C 0.648823750 0.433412310 0.275902800 C30 C 0.580937310 0.420995240 0.318328260 C31 C 0.493584990 0.370587490 0.244653790 C32 C 0.679893730 0.618400730 0.027247850 C33 C 0.707153190 0.674585490 0.016092840 C34 C 0.870468830 0.643152720 0.031238920 C35 C 1.018702620 0.280411040 0.119493070 C36 C 1.115751810 0.266975060 0.127327780 C37 C 1.148477320 0.365817710 0.106927320 H1 H 0.983631990 0.556902880 0.056099750 H2 H 0.640593500 0.510732150 0.049263910 H3 H 1.075037790 0.465720720 0.080982260 H4 H 0.839027710 0.312780910 0.103327650 H5 H 0.488987330 0.339874460 0.136168520 H6 H 0.769822070 0.453065750 0.190977800 H7 H 0.503971920 0.316449320 0.029377250 H8 H 0.802365990 0.402193750 -0.040858430 H9 H 0.431341620 0.346346520 0.235674360 H10 H 0.708597910 0.457885580 0.289013240 H11 H 0.768244370 0.364608370 -0.136349680 H12 H 0.473877480 0.279820450 -0.067784850 H13 H 0.524096780 0.272406840 -0.161024540 H14 H 0.455705420 0.379376740 0.326927860 H15 H 1.244735970 0.305270030 0.125233920 H16 H 1.203062510 0.396849780 0.102734150 H17 H 0.969512280 0.246552760 0.124592150 H18 H 0.827103520 0.721894030 0.011536530 H19 H 0.943335380 0.655947570 0.032022810 H20 H 0.605441180 0.609743410 0.025458320 N1 N 0.504379400 0.388542310 0.297471980 N2 N 0.564857740 0.293955140 -0.133950040 N3 N 0.806590370 0.682389280 0.019314240 N4 N 1.175843930 0.314027560 0.119834000 O1 O 0.661923700 0.307900400 -0.208780640 O2 O 0.581098000 0.434302710 0.367668210 O3 O 0.657649110 0.714434860 0.004746420 O4 O 1.151036530 0.222242660 0.139062360 #END data_SH1_00883 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.9676 _cell_length_b 13.4485 _cell_length_c 23.9309 _cell_angle_alpha 90.0 _cell_angle_beta 31.6866 _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 0.200315610 0.815778470 0.424914810 C2 C 0.192300340 0.795876410 0.375123020 C3 C 0.170572190 0.883546590 0.382335510 C4 C 0.160285630 0.882068140 0.342619150 C5 C 0.171114690 0.793580590 0.294108450 C6 C 0.192986270 0.705058690 0.286560730 C7 C 0.203115740 0.710467810 0.329605630 C8 C 0.180843640 0.924166320 0.461328190 C9 C 0.163560390 0.962104930 0.435115340 C10 C 0.144612570 1.057689930 0.460608050 C11 C 0.142023820 1.119622910 0.513145060 C12 C 0.159348060 1.081947740 0.539778230 C13 C 0.178980250 0.980734080 0.511215130 C14 C 0.166867010 0.744037100 0.515706020 C15 C 0.204678390 0.691856170 0.492562220 C16 C 0.183589800 0.623985230 0.563298160 C17 C 0.124126540 0.605054770 0.659929420 C18 C 0.085813060 0.657296290 0.683763300 C19 C 0.110152720 0.728055320 0.606630710 C20 C 0.261259770 0.799019630 0.347478120 C21 C 0.262478660 0.725521080 0.389548600 C22 C 0.312807180 0.699241300 0.333002360 C23 C 0.364018400 0.744750790 0.232379090 C24 C 0.363119500 0.818783730 0.189532670 C25 C 0.309011810 0.843877840 0.252220840 C26 C 0.412962260 0.862394780 0.091994420 C27 C 0.467200020 0.838376040 0.028471480 C28 C 0.416124270 0.720964280 0.171777570 C29 C 0.028293470 0.638413010 0.777583060 C30 C 0.003295610 0.568270120 0.855285700 C31 C 0.100484360 0.537188770 0.734344440 C32 C 0.203321670 0.619743660 0.239433990 C33 C 0.193501630 0.612946360 0.196162970 C34 C 0.161471580 0.787908820 0.252617010 C35 C 0.156678130 1.142554390 0.590654240 C36 C 0.137260830 1.243451650 0.619708270 C37 C 0.123200920 1.216899450 0.540803300 H1 H 0.143967050 0.946921870 0.347046000 H2 H 0.219426820 0.645172580 0.324681090 H3 H 0.131386240 1.087968160 0.441791780 H4 H 0.192072770 0.951360510 0.530451880 H5 H 0.211090190 0.583800070 0.547793420 H6 H 0.082229590 0.767714010 0.623048600 H7 H 0.314866060 0.644238970 0.362839940 H8 H 0.307522350 0.898947090 0.221536940 H9 H 0.125850520 0.494967590 0.723124090 H10 H -0.000588790 0.676895990 0.796091860 H11 H 0.412761900 0.917575360 0.059383210 H12 H 0.420737430 0.666642680 0.197536970 H13 H 0.501609100 0.747064820 0.033514160 H14 H 0.027440370 0.471022890 0.878642170 H15 H 0.107364170 1.344642880 0.610158280 H16 H 0.109473600 1.251035760 0.524035800 H17 H 0.169470740 1.115243320 0.610833740 H18 H 0.164850850 0.700197420 0.177242240 H19 H 0.145227770 0.850254950 0.254800060 H20 H 0.219602090 0.553454030 0.233406340 N1 N 0.044391470 0.520867800 0.824586530 N2 N 0.463627780 0.764946140 0.077373880 N3 N 0.172037080 0.703685780 0.207426700 N4 N 0.121215980 1.273479960 0.590180740 O1 O 0.513661830 0.871779020 -0.058130700 O2 O -0.046507430 0.545622660 0.940255100 O3 O 0.201003830 0.542142950 0.153038860 O4 O 0.133093280 1.303484310 0.664470930 #END data_SH1_00884 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.4839 _cell_length_b 13.5126 _cell_length_c 28.4618 _cell_angle_alpha 90.0 _cell_angle_beta 110.7169 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.641512790 0.708451860 0.631807800 C2 C 0.510998930 0.646136400 0.617357070 C3 C 0.544467250 0.542171930 0.624504910 C4 C 0.442817250 0.473264090 0.613831070 C5 C 0.303750740 0.504595680 0.595620290 C6 C 0.269290490 0.609106180 0.588335340 C7 C 0.380136670 0.678737070 0.600137590 C8 C 0.753069240 0.628971880 0.647967680 C9 C 0.692694870 0.531661640 0.643251960 C10 C 0.774188610 0.449769380 0.655742880 C11 C 0.918941240 0.460981830 0.673434240 C12 C 0.980431340 0.558688760 0.678276920 C13 C 0.890107280 0.642580080 0.664624730 C14 C 0.648904760 0.774034190 0.588864730 C15 C 0.663089550 0.876738310 0.603961600 C16 C 0.671563700 0.948116200 0.571205010 C17 C 0.666340250 0.920602640 0.522118850 C18 C 0.652084210 0.817379960 0.506663100 C19 C 0.643567240 0.745038340 0.542568050 C20 C 0.653044480 0.784668500 0.673043290 C21 C 0.665619440 0.883250650 0.655506430 C22 C 0.677214860 0.962677980 0.686436500 C23 C 0.676804410 0.947640300 0.736040960 C24 C 0.664188150 0.848634630 0.753950610 C25 C 0.652277660 0.767447730 0.719905770 C26 C 0.663884560 0.834892160 0.802057800 C27 C 0.675619400 0.914759810 0.836469160 C28 C 0.688198450 1.025313220 0.768921110 C29 C 0.647139350 0.791531040 0.459038270 C30 C 0.655445920 0.862464590 0.422796840 C31 C 0.674482830 0.989732900 0.487460380 C32 C 0.134275920 0.638656010 0.570674790 C33 C 0.022601680 0.570460360 0.558725880 C34 C 0.196818550 0.438080890 0.584214410 C35 C 1.120736760 0.568723620 0.695452760 C36 C 1.212252660 0.486123590 0.709214810 C37 C 1.006251220 0.380697360 0.686602320 H1 H 0.465253500 0.394733240 0.618875820 H2 H 0.356373790 0.756986030 0.594939710 H3 H 0.731378790 0.375864760 0.652540960 H4 H 0.934138440 0.716022680 0.667990420 H5 H 0.682250230 1.025772300 0.581624250 H6 H 0.632896140 0.667698200 0.531701130 H7 H 0.686787890 1.037466590 0.674167870 H8 H 0.642793630 0.693086420 0.732616270 H9 H 0.685224150 1.068209360 0.495777740 H10 H 0.636555080 0.714916610 0.447161800 H11 H 0.654544710 0.761512000 0.815756860 H12 H 0.698006750 1.101452340 0.758727450 H13 H 0.695877950 1.066333890 0.839207660 H14 H 0.675330860 1.012877000 0.416394690 H15 H 1.205225440 0.334204980 0.712694080 H16 H 0.969305310 0.305281040 0.684167790 H17 H 1.167537890 0.641108140 0.699195310 H18 H -0.010732970 0.420405390 0.558879600 H19 H 0.213099820 0.358891260 0.588512860 H20 H 0.107519600 0.716255750 0.565121740 N1 N 0.669303340 0.961744860 0.441542220 N2 N 0.687497870 1.009006500 0.815377140 N3 N 0.066945940 0.469640970 0.567138250 N4 N 1.142042730 0.393426430 0.703139760 O1 O 0.676555140 0.911564330 0.879493530 O2 O 0.652193490 0.848416990 0.379979790 O3 O -0.099681180 0.587833100 0.543003340 O4 O 1.336830680 0.485994100 0.724720690 #END data_SH1_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 28.2966 _cell_length_b 14.4949 _cell_length_c 14.0496 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191145170 0.316137940 0.274209290 C2 C 0.191382620 0.411924190 0.320585960 C3 C 0.190407630 0.403524520 0.423039180 C4 C 0.190433610 0.480872530 0.478581660 C5 C 0.191422990 0.569765680 0.434827180 C6 C 0.192409550 0.578756010 0.331754680 C7 C 0.192343830 0.495153150 0.276441790 C8 C 0.189929240 0.252152890 0.361116770 C9 C 0.189520850 0.305691350 0.447857910 C10 C 0.188452940 0.262160690 0.534064060 C11 C 0.187750760 0.163727020 0.537827040 C12 C 0.188155590 0.109388020 0.450819050 C13 C 0.189281730 0.158561750 0.361824790 C14 C 0.149501760 0.301340830 0.206026520 C15 C 0.166533780 0.278394670 0.112014020 C16 C 0.135176500 0.262337810 0.039971890 C17 C 0.085626260 0.268358640 0.058175730 C18 C 0.068224720 0.291413630 0.152619870 C19 C 0.102710000 0.307704230 0.226052990 C20 C 0.233773210 0.299156070 0.209102080 C21 C 0.218136170 0.277060130 0.113896230 C22 C 0.250537390 0.259357040 0.044176430 C23 C 0.299792230 0.262842520 0.065974940 C24 C 0.315793120 0.285031980 0.161636180 C25 C 0.280245050 0.303107960 0.232525420 C26 C 0.363579580 0.288235950 0.181986010 C27 C 0.399470090 0.270463800 0.112390320 C28 C 0.334111570 0.245556990 -0.001799040 C29 C 0.020164360 0.297059070 0.169489370 C30 C -0.014682230 0.281090650 0.097324110 C31 C 0.052322940 0.252780370 -0.012050220 C32 C 0.193358170 0.665176070 0.290102580 C33 C 0.193436890 0.749139920 0.343964170 C34 C 0.191489900 0.650327890 0.487560000 C35 C 0.187472750 0.014090880 0.455261290 C36 C 0.186348570 -0.036054900 0.543143330 C37 C 0.186662970 0.116085260 0.623081070 H1 H 0.189712130 0.476432290 0.555686910 H2 H 0.193074280 0.500519740 0.199473410 H3 H 0.188127110 0.300784300 0.600245650 H4 H 0.189595910 0.119182580 0.296205340 H5 H 0.147061110 0.244990000 -0.031267280 H6 H 0.090385940 0.324988510 0.296925350 H7 H 0.239708730 0.242596750 -0.027890240 H8 H 0.291520840 0.319761740 0.304261160 H9 H 0.062122260 0.235235160 -0.084383860 H10 H 0.006842910 0.314163380 0.239526160 H11 H 0.375863730 0.304684990 0.252953020 H12 H 0.325382440 0.228507320 -0.074811920 H13 H 0.405095700 0.236583490 -0.029390040 H14 H -0.018217500 0.247397450 -0.044777490 H15 H 0.185222980 -0.010877800 0.687268490 H16 H 0.186287990 0.150986120 0.691288380 H17 H 0.187765600 -0.027000360 0.390927370 H18 H 0.192470310 0.791680720 0.483686400 H19 H 0.190797620 0.650097670 0.564678890 H20 H 0.194098650 0.672634450 0.213454050 N1 N 0.005926930 0.258911470 0.007090360 N2 N 0.380200410 0.249332000 0.020700320 N3 N 0.192428060 0.733034200 0.444505180 N4 N 0.186025850 0.023447490 0.624504270 O1 O 0.442381460 0.271297940 0.122056980 O2 O -0.057711640 0.284131340 0.103864510 O3 O 0.194227650 0.828676190 0.315192560 O4 O 0.185669290 -0.119451780 0.555704570 #END data_SH1_00886 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.9818 _cell_length_b 14.1074 _cell_length_c 14.9503 _cell_angle_alpha 90.0 _cell_angle_beta 82.6927 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249984530 0.355455830 0.750031280 C2 C 0.290300710 0.295658180 0.812531330 C3 C 0.266882290 0.318818260 0.905713210 C4 C 0.296064440 0.273579770 0.972940670 C5 C 0.349689000 0.203499150 0.950551360 C6 C 0.373522900 0.179815230 0.856916460 C7 C 0.341094850 0.229499350 0.788625540 C8 C 0.201050030 0.415230650 0.817472400 C9 C 0.212227810 0.392031830 0.908739250 C10 C 0.173879570 0.437250310 0.979704380 C11 C 0.122848240 0.507346060 0.963105340 C12 C 0.111311470 0.531065640 0.871427970 C13 C 0.153070720 0.481403330 0.799031630 C14 C 0.298934160 0.415223270 0.682602360 C15 C 0.287770590 0.392029830 0.591329940 C16 C 0.326138490 0.437240100 0.520375130 C17 C 0.377163840 0.507337630 0.536991410 C18 C 0.388683090 0.531055320 0.628674910 C19 C 0.346914460 0.481387180 0.701059360 C20 C 0.209659540 0.295686010 0.687518330 C21 C 0.233106490 0.318830480 0.594339850 C22 C 0.203934980 0.273595310 0.527101490 C23 C 0.150305040 0.203519940 0.549476430 C24 C 0.126439360 0.179856350 0.643106730 C25 C 0.158843870 0.229551970 0.711410800 C26 C 0.074472710 0.111869630 0.664038300 C27 C 0.041616470 0.061669560 0.597004870 C28 C 0.118976140 0.155530050 0.484183150 C29 C 0.438227680 0.599058180 0.644022800 C30 C 0.480290190 0.649220070 0.572867930 C31 C 0.417445430 0.555303470 0.467758830 C32 C 0.425495890 0.111840850 0.835969670 C33 C 0.458381980 0.061661420 0.902989930 C34 C 0.381045320 0.155528660 1.015832080 C35 C 0.061752790 0.599056300 0.856098160 C36 C 0.019705600 0.649219540 0.927265930 C37 C 0.082576230 0.555306200 1.032349730 H1 H 0.279402380 0.289682920 1.043452240 H2 H 0.358200930 0.212759870 0.718429860 H3 H 0.181269390 0.421119060 1.048885010 H4 H 0.145191180 0.498164450 0.730217480 H5 H 0.318761110 0.421110560 0.451189980 H6 H 0.354787320 0.498137780 0.769878600 H7 H 0.220618350 0.289685190 0.456592440 H8 H 0.141705660 0.212840000 0.781604860 H9 H 0.412346350 0.542148700 0.397457280 H10 H 0.447207050 0.617242700 0.712001500 H11 H 0.056331550 0.093726490 0.733508460 H12 H 0.133514000 0.168646450 0.412801030 H13 H 0.045994710 0.055117920 0.458906660 H14 H 0.494344530 0.655700040 0.434237180 H15 H 0.005681990 0.655701840 1.065896690 H16 H 0.087690450 0.542151000 1.102646910 H17 H 0.052756030 0.617239220 0.788125420 H18 H 0.454056540 0.055147560 1.041085490 H19 H 0.366532540 0.168662130 1.087215310 H20 H 0.443613180 0.093680940 0.766497020 N1 N 0.465067850 0.620920740 0.485359500 N2 N 0.068647700 0.089927970 0.507172080 N3 N 0.431378990 0.089935900 0.992828350 N4 N 0.034940150 0.620911530 1.014766230 O1 O -0.004420920 0.000703890 0.607410110 O2 O 0.525282710 0.710176110 0.578264920 O3 O 0.504426590 0.000705120 0.892569060 O4 O -0.025279300 0.710184500 0.921884240 #END data_SH1_00887 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.9452 _cell_length_b 13.1689 _cell_length_c 21.8731 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041523660 0.778034220 0.715459410 C2 C 0.080689270 0.870601840 0.704384040 C3 C 0.099345770 0.913518970 0.761939440 C4 C 0.134720890 0.996941100 0.762607270 C5 C 0.153059650 1.041274460 0.706223830 C6 C 0.134458910 0.998491860 0.648119200 C7 C 0.097206830 0.910579700 0.649905070 C8 C 0.039808140 0.772681500 0.785480150 C9 C 0.074316160 0.853555290 0.811597310 C10 C 0.078767170 0.862885870 0.873619620 C11 C 0.049185680 0.792393090 0.912316440 C12 C 0.014374890 0.710804120 0.886356000 C13 C 0.011081220 0.704288820 0.820748970 C14 C -0.019000050 0.788239880 0.686343620 C15 C -0.029358870 0.705506100 0.644343030 C16 C -0.080892820 0.699857170 0.613260570 C17 C -0.124296320 0.776015130 0.622546420 C18 C -0.114177930 0.859502770 0.664749510 C19 C -0.059169420 0.861988140 0.696365580 C20 C 0.064608780 0.680619680 0.685618230 C21 C 0.021838550 0.639608380 0.643897080 C22 C 0.033562790 0.552538490 0.612260860 C23 C 0.088192940 0.502530030 0.620680460 C24 C 0.131450840 0.543359960 0.662594840 C25 C 0.116970130 0.635265700 0.694831410 C26 C 0.184225990 0.494336760 0.670405540 C27 C 0.199417860 0.402825220 0.638729590 C28 C 0.102366910 0.414235120 0.589849460 C29 C -0.156505220 0.932858310 0.673410760 C30 C -0.211500750 0.931665940 0.642361330 C31 C -0.177223690 0.774052210 0.592323060 C32 C 0.152465750 1.042022660 0.593774760 C33 C 0.189525730 1.129507770 0.591083460 C34 C 0.188837480 1.125718920 0.704201080 C35 C -0.014094180 0.642935190 0.924244120 C36 C -0.011332400 0.648205470 0.989622770 C37 C 0.052170680 0.798248670 0.975365670 H1 H 0.149341380 1.030622430 0.805221520 H2 H 0.082904360 0.877639310 0.607018000 H3 H 0.104410580 0.922955470 0.894375960 H4 H -0.014680130 0.643935490 0.800572990 H5 H -0.089743800 0.638496710 0.581457670 H6 H -0.050852920 0.923690120 0.728013960 H7 H 0.002177050 0.520184050 0.580654730 H8 H 0.148695740 0.666816190 0.726284710 H9 H -0.188439660 0.714691650 0.560091180 H10 H -0.149413190 0.995307310 0.704720170 H11 H 0.216723950 0.524090060 0.701489060 H12 H 0.072772080 0.378546490 0.557769790 H13 H 0.164113200 0.304167300 0.575873520 H14 H -0.255906630 0.844675760 0.579609840 H15 H 0.026317840 0.735755570 1.056796750 H16 H 0.077080250 0.856561910 0.998586230 H17 H -0.040115220 0.581938000 0.905389250 H18 H 0.231620330 1.227699260 0.649445000 H19 H 0.204760080 1.162497950 0.745252970 H20 H 0.138873500 1.010773540 0.550277810 N1 N -0.217262140 0.846709000 0.601946380 N2 N 0.154095110 0.368805830 0.598652420 N3 N 0.205410100 1.165847220 0.650495990 N4 N 0.023896410 0.730885700 1.010658590 O1 O 0.244331110 0.353259680 0.641935340 O2 O -0.251856820 0.991841270 0.646320250 O3 O 0.208084770 1.174148390 0.546147470 O4 O -0.034451530 0.592972450 1.027387300 #END data_SH1_00888 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.9964 _cell_length_b 8.7057 _cell_length_c 48.6355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.452206650 0.240985080 0.905893920 C2 C 0.469897030 0.368262960 0.925874280 C3 C 0.518865710 0.321931650 0.941040410 C4 C 0.541729450 0.418730570 0.960049850 C5 C 0.516976890 0.565494670 0.964810690 C6 C 0.467689290 0.612912360 0.949623160 C7 C 0.445218860 0.506733140 0.929824410 C8 C 0.496299670 0.117038790 0.911271250 C9 C 0.535035220 0.168103090 0.932097240 C10 C 0.577877870 0.074840470 0.940055930 C11 C 0.584088170 -0.072929890 0.927689440 C12 C 0.545261720 -0.125098430 0.906715840 C13 C 0.500839630 -0.022521870 0.899059630 C14 C 0.392395430 0.184714700 0.910595310 C15 C 0.359750490 0.203605330 0.885863570 C16 C 0.305014480 0.160548150 0.885531600 C17 C 0.280382540 0.096950550 0.909711690 C18 C 0.312982730 0.077586060 0.934678260 C19 C 0.370463250 0.124758120 0.933960370 C20 C 0.450234650 0.293966870 0.875834410 C21 C 0.395166810 0.270509480 0.864578510 C22 C 0.384188530 0.310122220 0.837947170 C23 C 0.427364170 0.374661010 0.821373210 C24 C 0.482888970 0.398601770 0.832561440 C25 C 0.492309790 0.354931770 0.860729220 C26 C 0.524402580 0.461207870 0.816333780 C27 C 0.515816560 0.505376950 0.788265530 C28 C 0.418580130 0.416855060 0.794304480 C29 C 0.288723090 0.015863550 0.957983080 C30 C 0.231594330 -0.031721640 0.959090800 C31 C 0.225196020 0.051403480 0.910532760 C32 C 0.444041610 0.755293970 0.954394330 C33 C 0.465805840 0.862486400 0.974011150 C34 C 0.538359500 0.667997720 0.983799740 C35 C 0.551655910 -0.268418480 0.894868610 C36 C 0.595593270 -0.372076720 0.902220730 C37 C 0.626663770 -0.171998520 0.934955660 H1 H 0.578497870 0.386661910 0.971711700 H2 H 0.408476310 0.540140850 0.918304680 H3 H 0.607532870 0.110490360 0.955652290 H4 H 0.471484230 -0.059484080 0.883453670 H5 H 0.279593390 0.173546340 0.867219800 H6 H 0.395417950 0.111190910 0.952388940 H7 H 0.343179100 0.293671810 0.829004350 H8 H 0.533464030 0.371931870 0.869420980 H9 H 0.197867090 0.061650200 0.892889330 H10 H 0.312619620 0.000953000 0.976671430 H11 H 0.565870910 0.479507310 0.824460630 H12 H 0.378532100 0.403104340 0.784305380 H13 H 0.453157820 0.507929040 0.759383320 H14 H 0.162656850 -0.041124710 0.933982590 H15 H 0.662812800 -0.382191890 0.928429890 H16 H 0.657443080 -0.142566850 0.950385840 H17 H 0.522988390 -0.308351300 0.879240580 H18 H 0.530157580 0.879674700 1.001807210 H19 H 0.574945590 0.642192530 0.996017930 H20 H 0.407355830 0.791708110 0.943201450 N1 N 0.203114060 -0.008082140 0.933565070 N2 N 0.459964600 0.477336560 0.779190990 N3 N 0.514214980 0.805317120 0.987858070 N4 N 0.631506950 -0.310362230 0.922978930 O1 O 0.549062540 0.561311660 0.772083510 O2 O 0.205861330 -0.087238330 0.978356950 O3 O 0.448579410 0.990373780 0.979919680 O4 O 0.605300060 -0.500368870 0.893232190 #END data_SH1_00889 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.985 _cell_length_b 18.3123 _cell_length_c 25.371 _cell_angle_alpha 90.0 _cell_angle_beta 70.0319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261382120 1.027360150 0.421163120 C2 C 0.344103020 1.040245150 0.413558840 C3 C 0.353768410 1.045483100 0.467503400 C4 C 0.423439020 1.056975060 0.470412530 C5 C 0.486418880 1.063757110 0.419944490 C6 C 0.477120270 1.058541450 0.365500200 C7 C 0.402566710 1.046395350 0.364717010 C8 C 0.224849220 1.025802400 0.485205880 C9 C 0.280746280 1.036634480 0.511375290 C10 C 0.260193920 1.037190720 0.568490030 C11 C 0.183354950 1.027019870 0.602023660 C12 C 0.126785600 1.016088040 0.575978200 C13 C 0.151333190 1.015968870 0.515654560 C14 C 0.228493150 1.086035840 0.393158890 C15 C 0.199548810 1.053053440 0.352995630 C16 C 0.167591610 1.095711350 0.323139910 C17 C 0.163003420 1.172848550 0.331880610 C18 C 0.192011360 1.206427290 0.372236410 C19 C 0.225149180 1.159088170 0.402612890 C20 C 0.248101110 0.957350170 0.392718600 C21 C 0.211557870 0.974254970 0.352724460 C22 C 0.194440260 0.919551850 0.322531140 C23 C 0.212860420 0.845812480 0.330741550 C24 C 0.249640350 0.828384380 0.370921720 C25 C 0.266461260 0.887985880 0.401679850 C26 C 0.267243280 0.756785910 0.378545110 C27 C 0.250953840 0.696756830 0.348325070 C28 C 0.196858060 0.788321000 0.301325750 C29 C 0.187281820 1.281186290 0.380383340 C30 C 0.154511820 1.329172490 0.350548600 C31 C 0.131233420 1.218614850 0.302840840 C32 C 0.538487250 1.065195850 0.316879080 C33 C 0.613093680 1.077297090 0.316820400 C34 C 0.558170270 1.075429820 0.420414990 C35 C 0.052523020 1.006282770 0.608842870 C36 C 0.027033720 1.006234950 0.668922820 C37 C 0.159417090 1.027085730 0.659984120 H1 H 0.432192940 1.061116490 0.510405730 H2 H 0.394564230 1.042353950 0.324494260 H3 H 0.301091940 1.045219040 0.589172180 H4 H 0.109929700 1.007896600 0.495496580 H5 H 0.145437530 1.072281870 0.292725350 H6 H 0.247085700 1.183163900 0.432878480 H7 H 0.167000550 0.930806250 0.292236400 H8 H 0.293874580 0.876021670 0.431829180 H9 H 0.108232760 1.198293520 0.272008910 H10 H 0.208696000 1.306724340 0.410320800 H11 H 0.294621300 0.743224020 0.408343880 H12 H 0.169557680 0.796294950 0.270584240 H13 H 0.202913940 0.677706480 0.288159810 H14 H 0.104302950 1.324105930 0.290453950 H15 H 0.069731330 1.017518320 0.732913760 H16 H 0.197706810 1.034850720 0.682876710 H17 H 0.009977300 0.998103770 0.589878330 H18 H 0.668752170 1.090148550 0.373025770 H19 H 0.570238520 1.080015620 0.459061260 H20 H 0.532180840 1.061396500 0.276143740 N1 N 0.127662240 1.290995590 0.311914060 N2 N 0.214835880 0.719477930 0.309894130 N3 N 0.616393410 1.081604770 0.372286380 N4 N 0.086767220 1.017379890 0.690483650 O1 O 0.263771030 0.631828850 0.351524680 O2 O 0.147317420 1.395477300 0.354209230 O3 O 0.671092200 1.083987960 0.276855020 O4 O -0.036578580 0.998178730 0.702021940 #END data_SH1_00890 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.5039 _cell_length_b 24.7588 _cell_length_c 14.8893 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.506845570 0.824017440 0.228807250 C2 C 0.532000490 0.765446710 0.222562010 C3 C 0.519398040 0.744102890 0.133768750 C4 C 0.537940030 0.692307540 0.113552550 C5 C 0.569744860 0.659524880 0.180557110 C6 C 0.582593390 0.680733310 0.270070080 C7 C 0.562097280 0.735545230 0.287958950 C8 C 0.478534380 0.833836370 0.134105130 C9 C 0.486663150 0.785981160 0.079601720 C10 C 0.464761670 0.785929860 -0.007540830 C11 C 0.433895890 0.833337360 -0.044252650 C12 C 0.425544480 0.881651880 0.010201940 C13 C 0.449459810 0.879623000 0.101609320 C14 C 0.453472490 0.832829920 0.303019170 C15 C 0.477037590 0.873443300 0.365489570 C16 C 0.437145620 0.887583260 0.437137260 C17 C 0.372223520 0.862038280 0.449799960 C18 C 0.348168080 0.821130270 0.387196470 C19 C 0.392125170 0.807676770 0.312818430 C20 C 0.563390190 0.863949480 0.255552090 C21 C 0.544345170 0.892497530 0.336425820 C22 C 0.587617650 0.930179890 0.372166830 C23 C 0.651578740 0.941111250 0.329194720 C24 C 0.671091390 0.912538270 0.247778630 C25 C 0.623691800 0.873235010 0.212827270 C26 C 0.733160770 0.923427390 0.206700180 C27 C 0.780991180 0.962388480 0.240485880 C28 C 0.697332720 0.978811090 0.362434180 C29 C 0.285207130 0.796642390 0.400075220 C30 C 0.240762960 0.809493790 0.473684080 C31 C 0.329760120 0.874785320 0.521099580 C32 C 0.613420000 0.648640710 0.334470960 C33 C 0.634166360 0.594011390 0.317923660 C34 C 0.589548970 0.606847190 0.163796330 C35 C 0.395589620 0.927351610 -0.026012500 C36 C 0.371479790 0.930133870 -0.116817660 C37 C 0.410812940 0.835541620 -0.131997840 H1 H 0.529037820 0.675320270 0.047369210 H2 H 0.571278320 0.752044940 0.354341230 H3 H 0.470275490 0.750510490 -0.049884710 H4 H 0.443655090 0.915273150 0.143224920 H5 H 0.453670680 0.917965500 0.485023630 H6 H 0.375034440 0.777255270 0.265449640 H7 H 0.574516640 0.952174940 0.432845080 H8 H 0.637377250 0.851537110 0.152157340 H9 H 0.343577020 0.904771460 0.570932790 H10 H 0.266822120 0.766150220 0.353871340 H11 H 0.748176850 0.902387610 0.146080130 H12 H 0.686987270 1.001948340 0.422711610 H13 H 0.790363160 1.015949030 0.345449910 H14 H 0.238169860 0.859693070 0.583779700 H15 H 0.365206430 0.881938500 -0.229113170 H16 H 0.414968060 0.801444910 -0.177306820 H17 H 0.389131330 0.963523700 0.013940300 H18 H 0.633704840 0.538383450 0.215239370 H19 H 0.581950780 0.587789180 0.099036370 H20 H 0.623216180 0.664033100 0.401298740 N1 N 0.268939420 0.850108790 0.531358780 N2 N 0.757156670 0.988270650 0.320628270 N3 N 0.619364710 0.576928020 0.228106540 N4 N 0.381977550 0.880686020 -0.164773900 O1 O 0.836852280 0.975286600 0.210153820 O2 O 0.184521660 0.790664010 0.491743360 O3 O 0.661608550 0.562099170 0.369172490 O4 O 0.344413720 0.967969140 -0.155782590 #END data_SH1_00891 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3027 _cell_length_b 13.3486 _cell_length_c 22.4945 _cell_angle_alpha 90.0 _cell_angle_beta 92.5656 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373285730 0.943448320 0.669002080 C2 C 0.304364240 1.026084610 0.635092010 C3 C 0.379473960 1.075237860 0.593731090 C4 C 0.335553450 1.151552170 0.558821250 C5 C 0.215322620 1.182298340 0.563483180 C6 C 0.139199470 1.133172530 0.605010020 C7 C 0.189729210 1.053180180 0.640773820 C8 C 0.495762140 0.950667610 0.642589550 C9 C 0.496670940 1.029053330 0.598319130 C10 C 0.597552050 1.048300750 0.569077090 C11 C 0.701717380 0.990603470 0.582520200 C12 C 0.701463250 0.911591720 0.627024210 C13 C 0.592946470 0.894297110 0.656570690 C14 C 0.376504190 0.957449840 0.736727840 C15 C 0.326800720 0.870850670 0.764972840 C16 C 0.320997120 0.867665980 0.825469050 C17 C 0.364258580 0.950225550 0.860466360 C18 C 0.414408770 1.037632750 0.832347530 C19 C 0.418479850 1.037296740 0.768474820 C20 C 0.316481060 0.839593320 0.661592770 C21 C 0.290042370 0.798684420 0.718964940 C22 C 0.238816320 0.706333050 0.722616070 C23 C 0.211668730 0.650720610 0.669521320 C24 C 0.238026000 0.691412600 0.611622170 C25 C 0.292017860 0.789008240 0.610189390 C26 C 0.211357870 0.636935760 0.560475080 C27 C 0.157622440 0.539716020 0.561013440 C28 C 0.159799400 0.556944140 0.670598320 C29 C 0.456064400 1.117183390 0.866654770 C30 C 0.452750860 1.118879590 0.930260510 C31 C 0.360611570 0.951001720 0.921834580 C32 C 0.022891490 1.163539390 0.609178540 C33 C -0.028950430 1.242985680 0.573965890 C34 C 0.166263320 1.259082590 0.529257990 C35 C 0.802824410 0.856150310 0.639702730 C36 C 0.911625690 0.872268540 0.610768630 C37 C 0.806230070 1.006854490 0.554301730 H1 H 0.390136430 1.189685880 0.527407010 H2 H 0.134274650 1.015675180 0.671986420 H3 H 0.600544250 1.106756840 0.535638220 H4 H 0.591100700 0.835682550 0.689892110 H5 H 0.284071430 0.803500690 0.847765130 H6 H 0.455570550 1.101849190 0.746730290 H7 H 0.218070660 0.673932960 0.765162520 H8 H 0.312319870 0.820545050 0.567405460 H9 H 0.324776370 0.889071470 0.946458590 H10 H 0.493564440 1.182590840 0.846168570 H11 H 0.230608520 0.666535940 0.517159880 H12 H 0.137143700 0.520934360 0.711741050 H13 H 0.097211940 0.437675400 0.621154780 H14 H 0.398925510 1.029626520 0.998571380 H15 H 0.979059190 0.963854340 0.546948350 H16 H 0.814387320 1.064133720 0.520592430 H17 H 0.803580120 0.797175660 0.672748570 H18 H 0.017682660 1.342767200 0.509329050 H19 H 0.216503780 1.299775440 0.497195490 H20 H -0.034516400 1.127474060 0.639940200 N1 N 0.401956070 1.029693000 0.953643070 N2 N 0.135217260 0.506309240 0.619949690 N3 N 0.052882140 1.286451640 0.534574670 N4 N 0.902885000 0.951426310 0.567830750 O1 O 0.130253720 0.485089310 0.519033780 O2 O 0.486622950 1.184436060 0.964903080 O3 O -0.129796150 1.275992170 0.573819330 O4 O 1.005956320 0.828348510 0.618257360 #END data_SH1_00892 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.2561 _cell_length_b 28.4914 _cell_length_c 11.3741 _cell_angle_alpha 90.0 _cell_angle_beta 38.5832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.587471480 0.121374710 0.459974620 C2 C 0.506202470 0.146834590 0.447749790 C3 C 0.529507900 0.196857140 0.430747960 C4 C 0.466622200 0.226292370 0.417820980 C5 C 0.377999340 0.207342860 0.421236180 C6 C 0.354059920 0.157033020 0.438308330 C7 C 0.422758780 0.127533000 0.451461180 C8 C 0.659661200 0.162199090 0.448143520 C9 C 0.623483130 0.206265190 0.430976340 C10 C 0.676713200 0.247323780 0.418324870 C11 C 0.768044200 0.246385600 0.422152900 C12 C 0.804918710 0.202166010 0.439403670 C13 C 0.746050260 0.159899800 0.452292330 C14 C 0.493051470 0.091860210 0.639457520 C15 C 0.537817110 0.043404170 0.591599640 C16 C 0.467754290 0.010901450 0.731088050 C17 C 0.350399020 0.025105220 0.923829310 C18 C 0.304749300 0.073813910 0.973062760 C19 C 0.382083470 0.106681520 0.820874330 C20 C 0.690963100 0.084602090 0.304524100 C21 C 0.659002170 0.038959340 0.386508190 C22 C 0.738669160 0.000963190 0.272591920 C23 C 0.853331250 0.006652300 0.072638300 C24 C 0.886126480 0.052483150 -0.010884520 C25 C 0.799017670 0.091387630 0.115269850 C26 C 0.997398910 0.057606380 -0.204709900 C27 C 1.085239880 0.019308720 -0.332493960 C28 C 0.937388590 -0.030577050 -0.049295010 C29 C 0.190969090 0.087199600 1.160173720 C30 C 0.112714200 0.054999420 1.313529490 C31 C 0.275690200 -0.006293440 1.070657080 C32 C 0.268024740 0.139045450 0.441499420 C33 C 0.198766880 0.167843970 0.428586230 C34 C 0.311709200 0.235491310 0.408664220 C35 C 0.893470420 0.201649330 0.442957780 C36 C 0.953062930 0.243342580 0.430307540 C37 C 0.824919110 0.286860880 0.409851430 H1 H 0.482425900 0.263992090 0.404942130 H2 H 0.406130800 0.089926230 0.464259250 H3 H 0.651163720 0.280882220 0.405324200 H4 H 0.772378340 0.126595900 0.465237760 H5 H 0.499270550 -0.025710090 0.698875630 H6 H 0.349544790 0.143157000 0.854906810 H7 H 0.716844790 -0.033691450 0.330652150 H8 H 0.821921150 0.125830980 0.055505570 H9 H 0.302369200 -0.043231300 1.046946120 H10 H 0.156143080 0.123363700 1.198338050 H11 H 1.022698960 0.091563270 -0.268313310 H12 H 0.920538720 -0.065920150 0.000634950 H13 H 1.105573560 -0.051675710 -0.325093380 H14 H 0.111583010 -0.015191050 1.357337900 H15 H 0.951726330 0.314758240 0.404732560 H16 H 0.803096570 0.321308370 0.396698660 H17 H 0.921576550 0.168927470 0.455755610 H18 H 0.180755390 0.237590660 0.402963880 H19 H 0.323634850 0.273316730 0.395589150 H20 H 0.249513570 0.101654880 0.454153550 N1 N 0.165704390 0.008046530 1.250689890 N2 N 1.044561760 -0.024209520 -0.236836890 N3 N 0.228890310 0.216710340 0.412253080 N4 N 0.910561710 0.284938320 0.413794660 O1 O 1.185590350 0.019635660 -0.504741700 O2 O 0.011254520 0.062732640 1.482848180 O3 O 0.121045060 0.155979970 0.429887250 O4 O 1.031864850 0.247145880 0.431962000 #END data_SH1_00893 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.1578 _cell_length_b 27.3159 _cell_length_c 14.657 _cell_angle_alpha 90.0 _cell_angle_beta 50.3776 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302735110 0.376791680 0.038943990 C2 C 0.356725260 0.421142220 -0.000253950 C3 C 0.311179810 0.464237680 0.064959910 C4 C 0.347844660 0.508032470 0.043794070 C5 C 0.431201370 0.510909700 -0.042933780 C6 C 0.477426870 0.467687960 -0.108910910 C7 C 0.435989020 0.422433050 -0.083287450 C8 C 0.221503630 0.399164350 0.133494620 C9 C 0.228379570 0.450779380 0.146864230 C10 C 0.162740580 0.477944620 0.226898250 C11 C 0.087557530 0.455049080 0.297005760 C12 C 0.080184040 0.403116760 0.284032960 C13 C 0.151117910 0.376130580 0.198479140 C14 C 0.311104510 0.352547900 -0.063001450 C15 C 0.332519060 0.301663700 -0.073532970 C16 C 0.343046390 0.273085700 -0.159173340 C17 C 0.332763550 0.293782420 -0.237915100 C18 C 0.311207190 0.344966920 -0.227839550 C19 C 0.300818580 0.373507750 -0.136146740 C20 C 0.321626870 0.334313870 0.085528200 C21 C 0.338965140 0.290498710 0.017414080 C22 C 0.357460300 0.248124790 0.044141520 C23 C 0.359538430 0.247444420 0.139520010 C24 C 0.342153860 0.291400810 0.208466400 C25 C 0.322993470 0.335092630 0.176752820 C26 C 0.344342100 0.290345410 0.300650500 C27 C 0.363290200 0.247220460 0.333510920 C28 C 0.377906630 0.205596370 0.170417070 C29 C 0.301388550 0.364647010 -0.304545870 C30 C 0.311477060 0.336825350 -0.396332300 C31 C 0.342647780 0.266561540 -0.326162280 C32 C 0.558124580 0.470876760 -0.192721750 C33 C 0.600388510 0.515582150 -0.219440230 C34 C 0.471349620 0.554268360 -0.067957550 C35 C 0.007091130 0.381302340 0.352377070 C36 C -0.064145060 0.407555760 0.437954200 C37 C 0.019203450 0.480768920 0.379323670 H1 H 0.314976890 0.540935080 0.091574340 H2 H 0.469498950 0.389820990 -0.131620840 H3 H 0.166320000 0.516770500 0.238635910 H4 H 0.146756860 0.337364520 0.187586340 H5 H 0.359141820 0.234768340 -0.168941590 H6 H 0.284746130 0.411747380 -0.127309340 H7 H 0.370718130 0.214722260 -0.005657390 H8 H 0.309852990 0.368222120 0.227199650 H9 H 0.358683460 0.228185140 -0.340035720 H10 H 0.285342640 0.402699910 -0.297797740 H11 H 0.331501430 0.322858230 0.352520330 H12 H 0.391641310 0.171231500 0.123874510 H13 H 0.392954420 0.175195290 0.282563840 H14 H 0.339954760 0.266775450 -0.463382430 H15 H -0.100503120 0.477409490 0.504156600 H16 H 0.019216960 0.519560920 0.394795200 H17 H 0.000955240 0.342675800 0.343414370 H18 H 0.578725570 0.587824990 -0.167770490 H19 H 0.441630680 0.588227070 -0.023073300 H20 H 0.593078810 0.438927920 -0.242315380 N1 N 0.332588830 0.286984730 -0.398990280 N2 N 0.379433030 0.206011540 0.260555940 N3 N 0.549802940 0.555911480 -0.150015370 N4 N -0.050740430 0.458286090 0.444082870 O1 O 0.367012350 0.241980890 0.412599710 O2 O 0.304448450 0.350180090 -0.468694220 O3 O 0.670995040 0.522734150 -0.291023440 O4 O -0.131434250 0.392292190 0.502787280 #END data_SH1_00894 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.8957 _cell_length_b 9.8768 _cell_length_c 17.8232 _cell_angle_alpha 90.0 _cell_angle_beta 69.2572 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115583680 0.751507250 0.405570100 C2 C 0.102754900 0.849196090 0.355032220 C3 C 0.107256230 0.987758650 0.375504890 C4 C 0.097467920 1.091633720 0.337424320 C5 C 0.082805570 1.062410230 0.277463240 C6 C 0.078197780 0.923199660 0.256540210 C7 C 0.088930400 0.817445500 0.298405540 C8 C 0.127889050 0.849080760 0.457083590 C9 C 0.122648850 0.987688560 0.437990470 C10 C 0.131880140 1.091475160 0.477112220 C11 C 0.146695050 1.062111330 0.536787510 C12 C 0.152045980 0.922853880 0.556321760 C13 C 0.141880400 0.817197620 0.513397700 C14 C 0.087308940 0.652473730 0.455227500 C15 C 0.098737310 0.514432640 0.435057790 C16 C 0.077421990 0.409543820 0.472467560 C17 C 0.043889840 0.437198240 0.531440730 C18 C 0.032212700 0.575876660 0.552053750 C19 C 0.055646210 0.682743650 0.510912530 C20 C 0.144382330 0.655278090 0.354915700 C21 C 0.133684830 0.516149540 0.373631230 C22 C 0.155549170 0.413378440 0.335142000 C23 C 0.188928950 0.444314460 0.276486300 C24 C 0.199873720 0.584101900 0.257338460 C25 C 0.175881760 0.688644370 0.299580460 C26 C 0.232255570 0.612949930 0.200424960 C27 C 0.256479630 0.510298020 0.157769150 C28 C 0.212091200 0.344362090 0.235699230 C29 C -0.000310990 0.601544340 0.609258830 C30 C -0.023989000 0.496544510 0.650823880 C31 C 0.021261850 0.335001500 0.571177140 C32 C 0.063967830 0.896011730 0.198387010 C33 C 0.053133670 0.999888090 0.156089350 C34 C 0.072444260 1.163533110 0.237036830 C35 C 0.166416900 0.895529480 0.614210910 C36 C 0.176691390 0.999308200 0.657552910 C37 C 0.156509610 1.163139360 0.578235120 H1 H 0.100574400 1.196575060 0.351702740 H2 H 0.085692590 0.713018440 0.283586730 H3 H 0.128214770 1.196448620 0.463879650 H4 H 0.145675410 0.712735340 0.527170410 H5 H 0.085389430 0.304963650 0.458397020 H6 H 0.047379430 0.786798410 0.525501550 H7 H 0.148134160 0.308043970 0.348108990 H8 H 0.183601100 0.793480800 0.286088950 H9 H 0.027817280 0.228857120 0.559595400 H10 H -0.009251720 0.704389860 0.625045310 H11 H 0.240654930 0.716644640 0.185726340 H12 H 0.206095670 0.237602270 0.246163270 H13 H 0.260124870 0.302533640 0.151210920 H14 H -0.026539800 0.288475650 0.655201910 H15 H 0.177497190 1.207218750 0.664144830 H16 H 0.153460380 1.269603760 0.567550040 H17 H 0.170509480 0.792241660 0.629203100 H18 H 0.051208690 1.207813770 0.151589480 H19 H 0.074923110 1.269971460 0.248788340 H20 H 0.060426990 0.792760940 0.182361880 N1 N -0.010132660 0.363963120 0.626396780 N2 N 0.243325660 0.376393150 0.180803350 N3 N 0.058725780 1.133103730 0.180899810 N4 N 0.170388240 1.132578720 0.634071950 O1 O 0.285547660 0.523597820 0.106669050 O2 O -0.053121260 0.506990960 0.702036810 O3 O 0.040342580 0.988074090 0.104004330 O4 O 0.189539990 0.987376440 0.709524140 #END data_SH1_00895 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0404 _cell_length_b 27.6804 _cell_length_c 12.2813 _cell_angle_alpha 90.0 _cell_angle_beta 112.9385 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756388710 0.919023990 0.814636720 C2 C 0.666765130 0.884651590 0.800977160 C3 C 0.628447040 0.862440890 0.685380400 C4 C 0.548226740 0.830403190 0.654508510 C5 C 0.502666610 0.819064310 0.736989410 C6 C 0.540827310 0.841275910 0.853496400 C7 C 0.625494680 0.874782840 0.881692720 C8 C 0.765150200 0.914069040 0.694502090 C9 C 0.688695770 0.880451620 0.620184840 C10 C 0.682919390 0.870666240 0.508763110 C11 C 0.752731890 0.893809720 0.466421170 C12 C 0.829882330 0.927686200 0.540719730 C13 C 0.832764410 0.936757860 0.657384550 C14 C 0.736927900 0.971066890 0.843601250 C15 C 0.817509790 0.986414210 0.953303170 C16 C 0.815181470 1.031820860 0.995758320 C17 C 0.732849150 1.063894610 0.931174740 C18 C 0.651481730 1.048699130 0.820693660 C19 C 0.657487170 1.000502080 0.779786340 C20 C 0.856706390 0.906299880 0.919487070 C21 C 0.890852440 0.946754550 0.999773150 C22 C 0.979143700 0.943158990 1.099649920 C23 C 1.037232610 0.899292380 1.124061870 C24 C 1.003341960 0.858425740 1.043661740 C25 C 0.909823290 0.864057270 0.939665240 C26 C 1.060165900 0.816103990 1.068147210 C27 C 1.153402230 0.809822390 1.171177740 C28 C 1.127117140 0.893653900 1.223803510 C29 C 0.572099090 1.080046700 0.758834000 C30 C 0.564810960 1.128134550 0.798141670 C31 C 0.726645800 1.110234760 0.969987770 C32 C 0.496143480 0.830046980 0.932707110 C33 C 0.411839750 0.796797470 0.906239890 C34 C 0.421322810 0.786911810 0.710440290 C35 C 0.897129690 0.949899840 0.498854660 C36 C 0.895433290 0.941329970 0.383030620 C37 C 0.750351440 0.885253970 0.354446860 H1 H 0.518022820 0.813228660 0.568241490 H2 H 0.654972470 0.891695770 0.968173040 H3 H 0.626202530 0.845559500 0.451197630 H4 H 0.889783870 0.961917090 0.714038910 H5 H 0.874765760 1.044223360 1.077930970 H6 H 0.597480940 0.988540720 0.697570990 H7 H 1.006445050 0.973017780 1.161367350 H8 H 0.883373370 0.833962140 0.878691970 H9 H 0.783879660 1.124548130 1.051294570 H10 H 0.511162900 1.069095810 0.676511340 H11 H 1.035619530 0.785472830 1.008890150 H12 H 1.158005860 0.922204470 1.288434650 H13 H 1.245956570 0.848157820 1.317836780 H14 H 0.644376070 1.173519450 0.936517920 H15 H 0.814672290 0.901056620 0.234773220 H16 H 0.695450300 0.860580900 0.293209500 H17 H 0.954837060 0.975171290 0.553436510 H18 H 0.320387090 0.753325810 0.769552980 H19 H 0.388058340 0.768705540 0.625793530 H20 H 0.523962490 0.846374420 1.019647580 N1 N 0.648309710 1.139638240 0.907423960 N2 N 1.180209980 0.851972030 1.244555540 N3 N 0.379945670 0.776920150 0.789749290 N4 N 0.816978290 0.907532740 0.316925080 O1 O 1.209553520 0.774403710 1.201749320 O2 O 0.498822560 1.158768500 0.751304890 O3 O 0.366574480 0.784195890 0.968659200 O4 O 0.950517330 0.958718730 0.336879300 #END data_SH1_00896 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3162 _cell_length_b 29.5738 _cell_length_c 9.4377 _cell_angle_alpha 90.0 _cell_angle_beta 90.7177 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347985660 0.104799510 0.877521110 C2 C 0.265922480 0.134052100 0.785040220 C3 C 0.267636310 0.180341240 0.833986850 C4 C 0.200431630 0.212260440 0.766251180 C5 C 0.128725300 0.199599380 0.647167090 C6 C 0.126555790 0.153075790 0.597299440 C7 C 0.198960790 0.120741500 0.672313880 C8 C 0.396733710 0.139326270 0.984495210 C9 C 0.347742240 0.183571530 0.956113810 C10 C 0.379516540 0.219481630 1.039269470 C11 C 0.461205850 0.213004880 1.154015360 C12 C 0.510876050 0.168570440 1.183216870 C13 C 0.474541470 0.131850940 1.092506330 C14 C 0.284603160 0.064912280 0.947358940 C15 C 0.339241140 0.022745050 0.907117680 C16 C 0.296382550 -0.017220240 0.957711000 C17 C 0.197568700 -0.017026360 1.050327610 C18 C 0.142129530 0.025283710 1.091295310 C19 C 0.190619630 0.066456210 1.035087740 C20 C 0.444676230 0.080907560 0.793151130 C21 C 0.437256830 0.032539320 0.812686650 C22 C 0.515501550 0.004674250 0.746599360 C23 C 0.604345560 0.023618950 0.658379180 C24 C 0.612353830 0.072268180 0.638222730 C25 C 0.527841160 0.100150920 0.710207640 C26 C 0.698726910 0.090265870 0.552541920 C27 C 0.783581550 0.063063380 0.480044030 C28 C 0.685774090 -0.002980390 0.588937670 C29 C 0.046478250 0.025093620 1.181059840 C30 C -0.003006730 -0.015532190 1.238042100 C31 C 0.150586610 -0.056457360 1.104686490 C32 C 0.056788850 0.141171980 0.481877650 C33 C -0.015846380 0.172870300 0.405895930 C34 C 0.058980040 0.230496750 0.574665940 C35 C 0.589928970 0.162667300 1.294605100 C36 C 0.627126760 0.198795430 1.386010790 C37 C 0.496448090 0.248135620 1.241539010 H1 H 0.200155570 0.247253860 0.800923350 H2 H 0.198466560 0.085888730 0.636620570 H3 H 0.343989710 0.253054530 1.020174630 H4 H 0.510665110 0.098472650 1.112689140 H5 H 0.335831950 -0.049348630 0.929085490 H6 H 0.150410860 0.098333600 1.064474140 H7 H 0.511808350 -0.031764720 0.759538740 H8 H 0.532475870 0.136507150 0.696430840 H9 H 0.186322700 -0.089470860 1.079789720 H10 H 0.004576480 0.056397030 1.212212690 H11 H 0.705455740 0.126428120 0.536827890 H12 H 0.686302790 -0.039510870 0.597927610 H13 H 0.827678320 -0.003982910 0.456099810 H14 H 0.023731070 -0.084315390 1.230923480 H15 H 0.598754610 0.266994060 1.412294270 H16 H 0.463903050 0.282326380 1.227516630 H17 H 0.627414060 0.129736250 1.317248090 H18 H -0.058433000 0.240496780 0.410501670 H19 H 0.055202500 0.265847370 0.604496000 H20 H 0.054535590 0.106639980 0.443901670 N1 N 0.057573500 -0.055270900 1.191613820 N2 N 0.768400830 0.015756120 0.506574060 N3 N -0.007621230 0.217640510 0.462977040 N4 N 0.573445380 0.241069570 1.348707590 O1 O 0.863166680 0.075096100 0.402274470 O2 O -0.086647780 -0.019808670 1.317563270 O3 O -0.080541910 0.166301090 0.303327840 O4 O 0.695853990 0.197606890 1.486822150 #END data_SH1_00897 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9034 _cell_length_b 17.4639 _cell_length_c 14.5117 _cell_angle_alpha 46.7061 _cell_angle_beta 108.0487 _cell_angle_gamma 110.1492 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.705553820 0.217042190 0.097538420 C2 C 0.571960710 0.169886820 0.118322760 C3 C 0.556215110 0.057317150 0.229619820 C4 C 0.443672580 -0.000586130 0.265611830 C5 C 0.342066420 0.050739580 0.192716750 C6 C 0.357222110 0.164011390 0.080589490 C7 C 0.477649580 0.221427200 0.046707440 C8 C 0.764402460 0.119382570 0.208843390 C9 C 0.674054140 0.026393120 0.285053700 C10 C 0.707109480 -0.069716200 0.389538730 C11 C 0.831139220 -0.077594170 0.422790920 C12 C 0.922572790 0.015656840 0.346534430 C13 C 0.883068920 0.115033300 0.237403750 C14 C 0.731575070 0.267568130 -0.033157440 C15 C 0.788962490 0.378849790 -0.101866990 C16 C 0.820096800 0.439303030 -0.221029090 C17 C 0.795625790 0.391902260 -0.276991260 C18 C 0.737899000 0.279946600 -0.208400590 C19 C 0.706879710 0.219736480 -0.083162940 C20 C 0.754251760 0.311341790 0.096140960 C21 C 0.802844320 0.405655230 -0.022695140 C22 C 0.851128100 0.499232190 -0.044039060 C23 C 0.853214220 0.503167600 0.051576060 C24 C 0.804475640 0.408564540 0.171414160 C25 C 0.754646410 0.311962340 0.189221290 C26 C 0.806929600 0.413247720 0.263374400 C27 C 0.856125920 0.508641400 0.247374090 C28 C 0.900940510 0.595711200 0.035048540 C29 C 0.714612080 0.234822710 -0.263466580 C30 C 0.744808950 0.293458790 -0.387977230 C31 C 0.825209700 0.449301190 -0.397241540 C32 C 0.258213240 0.212936480 0.010654430 C33 C 0.137700880 0.157123140 0.042884310 C34 C 0.226165040 -0.003966190 0.224760690 C35 C 1.042445370 0.007156640 0.379581830 C36 C 1.083470060 -0.091039100 0.487818160 C37 C 0.869660520 -0.172817420 0.527486010 H1 H 0.429433480 -0.085233410 0.348813000 H2 H 0.490677990 0.305962060 -0.036617890 H3 H 0.641001500 -0.140749510 0.448348160 H4 H 0.949991110 0.185421070 0.179413660 H5 H 0.863281270 0.523057260 -0.274626150 H6 H 0.663761890 0.136133950 -0.030594340 H7 H 0.888201970 0.571186690 -0.132483290 H8 H 0.717902320 0.240615530 0.278007340 H9 H 0.868413080 0.533074230 -0.455055790 H10 H 0.671691850 0.151566590 -0.213224330 H11 H 0.770889820 0.343297070 0.352896330 H12 H 0.939139520 0.669863710 -0.051202000 H13 H 0.936826360 0.665253890 0.113698660 H14 H 0.823105000 0.445296780 -0.535678730 H15 H 1.014341440 -0.247987140 0.633381520 H16 H 0.807756370 -0.246215380 0.589544610 H17 H 1.111210750 0.076071690 0.323468470 H18 H 0.047657770 0.005662340 0.178613630 H19 H 0.206576360 -0.088467390 0.306726110 H20 H 0.268502520 0.297199970 -0.072954900 N1 N 0.801133280 0.402649360 -0.447539700 N2 N 0.901702230 0.597118850 0.126620130 N3 N 0.132234420 0.046355300 0.154443070 N4 N 0.986934470 -0.177908120 0.556537860 O1 O 0.863127230 0.522163530 0.321325530 O2 O 0.728709090 0.262328270 -0.445867900 O3 O 0.044114170 0.191675980 -0.011319920 O4 O 1.186136460 -0.107983130 0.525943950 #END data_SH1_00898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4266 _cell_length_b 16.9717 _cell_length_c 39.2375 _cell_angle_alpha 90.0 _cell_angle_beta 147.4969 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307084580 0.533473100 0.538591570 C2 C 0.333925640 0.448966700 0.539560550 C3 C 0.358680670 0.399951990 0.580179250 C4 C 0.384968340 0.322129800 0.587879360 C5 C 0.387809510 0.289683900 0.555621830 C6 C 0.362984860 0.338656290 0.514661080 C7 C 0.335761780 0.420269060 0.508137370 C8 C 0.319159560 0.527477260 0.582992910 C9 C 0.349631400 0.448025120 0.606771050 C10 C 0.364733670 0.429600190 0.647324580 C11 C 0.350231370 0.489202610 0.665975470 C12 C 0.319567090 0.569297240 0.642235870 C13 C 0.304653680 0.585669840 0.599635560 C14 C 0.388096730 0.595008720 0.559953770 C15 C 0.321523800 0.652901470 0.510659070 C16 C 0.376848590 0.713336730 0.519855600 C17 C 0.500490880 0.718873570 0.578323640 C18 C 0.568065950 0.660824540 0.628153910 C19 C 0.505634330 0.598302950 0.616109960 C20 C 0.187144250 0.562426630 0.471846570 C21 C 0.198473800 0.632948830 0.456706970 C22 C 0.101761090 0.668731250 0.399240090 C23 C -0.010203890 0.636056520 0.354397180 C24 C -0.022280190 0.565093780 0.369303840 C25 C 0.082286290 0.529661800 0.430490490 C26 C -0.131124260 0.533929730 0.325529940 C27 C -0.236154530 0.568351450 0.264410150 C28 C -0.110972300 0.669806050 0.295545460 C29 C 0.687773410 0.666735590 0.684603290 C30 C 0.751419420 0.728518940 0.697449870 C31 C 0.560970290 0.778788290 0.590186190 C32 C 0.365984930 0.306646270 0.483644810 C33 C 0.392901240 0.225577350 0.489553440 C34 C 0.413901500 0.211341050 0.561692720 C35 C 0.305720440 0.626575560 0.660593460 C36 C 0.320201500 0.611400940 0.702940230 C37 C 0.364446810 0.473854770 0.706884560 H1 H 0.403895340 0.284064790 0.618120130 H2 H 0.317005770 0.457680390 0.477782750 H3 H 0.387631480 0.370371970 0.665854950 H4 H 0.281783820 0.645073640 0.581453680 H5 H 0.328849280 0.757572430 0.483581670 H6 H 0.554586870 0.554470870 0.652725230 H7 H 0.107923610 0.721748680 0.386714010 H8 H 0.074960200 0.476715770 0.442435640 H9 H 0.517662550 0.824529860 0.555755170 H10 H 0.738882350 0.623843450 0.721998080 H11 H -0.141073620 0.481134580 0.336150610 H12 H -0.110095430 0.722703470 0.280482570 H13 H -0.288511390 0.662897650 0.211280670 H14 H 0.720901790 0.826631460 0.653911580 H15 H 0.360848050 0.519303070 0.753616840 H16 H 0.387289110 0.415885220 0.726846090 H17 H 0.282904520 0.686369060 0.643200280 H18 H 0.435150500 0.124945650 0.535509470 H19 H 0.433491480 0.170634100 0.591201720 H20 H 0.347642000 0.342579730 0.453048050 N1 N 0.677315860 0.782547880 0.645630390 N2 N -0.215161450 0.637790870 0.254282060 N3 N 0.415956020 0.182397150 0.530787540 N4 N 0.350248020 0.531067970 0.723622810 O1 O -0.336254830 0.546228660 0.222237490 O2 O 0.856250940 0.739631590 0.745137140 O3 O 0.398087950 0.191050310 0.464658320 O4 O 0.310300920 0.656933550 0.722324090 #END data_SH1_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 39.5347 _cell_length_b 33.9116 _cell_length_c 16.313 _cell_angle_alpha 90.0 _cell_angle_beta 30.1959 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196284120 0.893566540 0.389927760 C2 C 0.227358750 0.861540770 0.270317020 C3 C 0.218507200 0.871394210 0.203367680 C4 C 0.242554940 0.846728360 0.093637420 C5 C 0.276374740 0.811263540 0.045753600 C6 C 0.285472450 0.801153550 0.112618350 C7 C 0.259214350 0.828128110 0.227777940 C8 C 0.168744320 0.922756000 0.384129180 C9 C 0.182619650 0.908879570 0.273050050 C10 C 0.162328460 0.930529730 0.249412950 C11 C 0.127440490 0.966842540 0.334940780 C12 C 0.113297900 0.980994430 0.446933030 C13 C 0.135730780 0.957090350 0.467550140 C14 C 0.142240560 0.877752200 0.561601970 C15 C 0.160021130 0.886427200 0.608319170 C16 C 0.118595800 0.874890270 0.757437650 C17 C 0.057812950 0.854275720 0.866425230 C18 C 0.039587340 0.845444010 0.820242730 C19 C 0.084943140 0.858232780 0.661799010 C20 C 0.246808410 0.912211030 0.343631930 C21 C 0.224052890 0.907526280 0.474846300 C22 C 0.261744550 0.922057580 0.459049520 C23 C 0.323573060 0.941834250 0.312460940 C24 C 0.346794970 0.946660600 0.179883330 C25 C 0.305239220 0.930824550 0.202600060 C26 C 0.406756190 0.965857580 0.038420220 C27 C 0.448785020 0.981807530 0.013581890 C28 C 0.363718560 0.957108140 0.289885010 C29 C -0.019398260 0.825466190 0.926714470 C30 C -0.065154170 0.812503500 1.084856770 C31 C 0.014032640 0.841916550 1.018785240 C32 C 0.318293800 0.766731830 0.065436990 C33 C 0.344759450 0.739528050 -0.048984870 C34 C 0.301708600 0.785231860 -0.064800500 C35 C 0.079480820 1.016204630 0.529143950 C36 C 0.056767770 1.040390720 0.510210680 C37 C 0.105755390 0.989935750 0.315683450 H1 H 0.236555400 0.853454520 0.041566370 H2 H 0.265537200 0.821073190 0.278908740 H3 H 0.172132360 0.920757880 0.166654940 H4 H 0.125626550 0.967175610 0.550580790 H5 H 0.130804480 0.881043740 0.795440840 H6 H 0.072179630 0.851902810 0.625261500 H7 H 0.245769040 0.918924130 0.555801170 H8 H 0.321752980 0.934151660 0.105035840 H9 H 0.023614540 0.847239190 1.063167010 H10 H -0.033433100 0.818748650 0.893537130 H11 H 0.424497100 0.969606780 -0.060990940 H12 H 0.350314860 0.954848630 0.382179970 H13 H 0.450744570 0.986663000 0.135193580 H14 H -0.074579800 0.813632580 1.230197780 H15 H 0.057339610 1.040696350 0.382872690 H16 H 0.114124350 0.981659530 0.234805640 H17 H 0.068701860 1.027002900 0.612770580 H18 H 0.351702650 0.733181440 -0.188695910 H19 H 0.297192090 0.790416730 -0.120658350 H20 H 0.325333400 0.758931130 0.114463000 N1 N -0.042808350 0.822578160 1.118829240 N2 N 0.421652070 0.975570560 0.150690600 N3 N 0.333305280 0.752078880 -0.107637750 N4 N 0.073049430 1.023972210 0.397702950 O1 O 0.502325430 0.999200220 -0.105197080 O2 O -0.118260870 0.794763410 1.188376860 O3 O 0.374420610 0.708481980 -0.099368570 O4 O 0.026669710 1.071776130 0.575860170 #END data_SH1_00900 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.4436 _cell_length_b 15.8337 _cell_length_c 19.0484 _cell_angle_alpha 90.0 _cell_angle_beta 106.6078 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192941280 0.246166290 0.291979270 C2 C 0.153632380 0.214124760 0.218935920 C3 C 0.181767890 0.220996940 0.161996940 C4 C 0.154217620 0.195819320 0.092253320 C5 C 0.097617500 0.162787520 0.076077180 C6 C 0.069030650 0.155679930 0.133104780 C7 C 0.099905020 0.183065920 0.205682370 C8 C 0.246521960 0.272068090 0.270667760 C9 C 0.238648650 0.256472270 0.193674870 C10 C 0.281378350 0.275123570 0.163072620 C11 C 0.333692820 0.310007720 0.207556830 C12 C 0.341922440 0.325876730 0.285088230 C13 C 0.295595250 0.305135890 0.314668250 C14 C 0.166900650 0.318650060 0.325173550 C15 C 0.164071440 0.296073280 0.397545770 C16 C 0.142168740 0.351850280 0.437132000 C17 C 0.122169340 0.432337120 0.406592640 C18 C 0.124885510 0.455499230 0.333787140 C19 C 0.148326600 0.394490670 0.294333230 C20 C 0.204699660 0.179804360 0.353134810 C21 C 0.187215150 0.211051990 0.414666500 C22 C 0.193905980 0.161778060 0.475407310 C23 C 0.218208070 0.079464380 0.477645680 C24 C 0.235905830 0.047592380 0.415924040 C25 C 0.227953000 0.101981450 0.353240360 C26 C 0.259388560 -0.032225280 0.418653000 C27 C 0.267632460 -0.087255560 0.480543240 C28 C 0.225955620 0.026914190 0.537690270 C29 C 0.105404170 0.533614060 0.304724360 C30 C 0.081938440 0.595140870 0.343151290 C31 C 0.099613380 0.491218140 0.444212480 C32 C 0.014208070 0.123609660 0.116850520 C33 C -0.017192380 0.096044990 0.044963780 C34 C 0.067733670 0.136378420 0.006476690 C35 C 0.392756910 0.359672960 0.327681140 C36 C 0.439333720 0.380716800 0.299223440 C37 C 0.378350120 0.330074440 0.179471970 H1 H 0.174408730 0.200328090 0.048508510 H2 H 0.079263160 0.178228940 0.248907460 H3 H 0.276534400 0.264008140 0.105385160 H4 H 0.300963710 0.316541860 0.372379540 H5 H 0.139568350 0.336421940 0.491605520 H6 H 0.150686610 0.410660520 0.239957140 H7 H 0.181118860 0.183772590 0.522344350 H8 H 0.240908760 0.079274600 0.306702390 H9 H 0.095969880 0.479287690 0.498716520 H10 H 0.107236690 0.551478930 0.250588310 H11 H 0.272700680 -0.056551270 0.373011330 H12 H 0.213992710 0.045505960 0.586041120 H13 H 0.254432770 -0.088305050 0.582501040 H14 H 0.064659280 0.609202390 0.442085800 H15 H 0.459577850 0.377336660 0.201564210 H16 H 0.375918800 0.320359650 0.122344940 H17 H 0.399318850 0.371729210 0.385441230 H18 H -0.007042440 0.086365970 -0.058318340 H19 H 0.085728060 0.139400660 -0.039274300 H20 H -0.007453390 0.118048810 0.158892060 N1 N 0.081121420 0.566461610 0.414142020 N2 N 0.248920950 -0.050235080 0.538296230 N3 N 0.014527780 0.105561700 -0.007179910 N4 N 0.427095340 0.362815930 0.222598160 O1 O 0.287765350 -0.158432830 0.489060320 O2 O 0.063537240 0.665567290 0.323157420 O3 O -0.065430240 0.066888410 0.024318770 O4 O 0.485828860 0.410630150 0.331338180 #END data_SH1_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 9.1076 _cell_length_b 20.0255 _cell_length_c 25.3636 _cell_angle_alpha 90.0 _cell_angle_beta 67.2622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.667211670 0.500418690 0.174591910 C2 C 0.548234990 0.513495500 0.235796870 C3 C 0.552265300 0.582995990 0.250473070 C4 C 0.455112200 0.605554470 0.303302450 C5 C 0.349935180 0.560123900 0.343774810 C6 C 0.345220830 0.490104160 0.329304850 C7 C 0.449935290 0.468853850 0.273089790 C8 C 0.739604830 0.569869170 0.155889900 C9 C 0.669439520 0.617516520 0.201542190 C10 C 0.717058000 0.682726700 0.193913620 C11 C 0.836226140 0.703393320 0.140691750 C12 C 0.907379690 0.655716640 0.094550860 C13 C 0.853096420 0.587614250 0.104748620 C14 C 0.791346950 0.446982250 0.171012030 C15 C 0.785244100 0.393111210 0.134020010 C16 C 0.886291190 0.340012200 0.124799130 C17 C 0.997600000 0.338137770 0.151875190 C18 C 1.004432330 0.392179830 0.189158890 C19 C 0.895416260 0.446973390 0.197477150 C20 C 0.589618920 0.471321390 0.135677490 C21 C 0.661715030 0.408013630 0.112385050 C22 C 0.610130110 0.373324930 0.076433450 C23 C 0.484890020 0.399974820 0.062093460 C24 C 0.411763570 0.463662740 0.085371600 C25 C 0.470427790 0.498243050 0.123039980 C26 C 0.290535020 0.489019580 0.071213930 C27 C 0.230572110 0.455332530 0.033810490 C28 C 0.428000970 0.367001490 0.025940970 C29 C 1.112691210 0.389874190 0.215168600 C30 C 1.222093090 0.335770600 0.207410440 C31 C 1.102638930 0.285652950 0.144054160 C32 C 0.242929590 0.446523140 0.368819970 C33 C 0.137870470 0.466743630 0.424960740 C34 C 0.249067060 0.580224010 0.397839010 C35 C 1.022692580 0.676255810 0.043173560 C36 C 1.078225190 0.743799600 0.032234510 C37 C 0.888889510 0.768730800 0.130631840 H1 H 0.455864650 0.657512420 0.315378520 H2 H 0.448041520 0.416816680 0.261545390 H3 H 0.666220170 0.719491570 0.227525880 H4 H 0.904820490 0.551361320 0.070828780 H5 H 0.884093060 0.298917980 0.097210620 H6 H 0.898784740 0.487721190 0.225143960 H7 H 0.662304190 0.325671920 0.058368020 H8 H 0.417325390 0.545811780 0.140801610 H9 H 1.105816670 0.243325560 0.117013660 H10 H 1.118758870 0.429840410 0.242992860 H11 H 0.235298340 0.536376710 0.088305810 H12 H 0.475514000 0.319317880 0.006677140 H13 H 0.269083770 0.368744860 -0.013318180 H14 H 1.282593210 0.246555190 0.164097550 H15 H 1.039036760 0.834738480 0.073150190 H16 H 0.842459270 0.807524920 0.162588000 H17 H 1.076411650 0.641171980 0.008556830 H18 H 0.077881570 0.551557450 0.474560500 H19 H 0.244710450 0.631414020 0.412223940 H20 H 0.238482590 0.394311610 0.358482350 N1 N 1.206100220 0.285200560 0.170065000 N2 N 0.310024600 0.393241670 0.013193290 N3 N 0.151359390 0.536398790 0.435054580 N4 N 1.001156740 0.786776920 0.080143200 O1 O 0.124859530 0.472754730 0.018384340 O2 O 1.322129480 0.328382310 0.228008800 O3 O 0.043144300 0.432977190 0.463126260 O4 O 1.178626660 0.767525570 -0.011093280 #END data_SH1_00902 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7671 _cell_length_b 39.852 _cell_length_c 23.3903 _cell_angle_alpha 90.0 _cell_angle_beta 34.9039 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244476720 0.371849160 0.580648880 C2 C 0.290407350 0.366294560 0.502398260 C3 C 0.544584660 0.380116570 0.407256790 C4 C 0.625522750 0.377898500 0.326744890 C5 C 0.457739690 0.361883510 0.337243180 C6 C 0.201656040 0.347912680 0.432768000 C7 C 0.125627760 0.350898210 0.515267360 C8 C 0.499550510 0.390318370 0.520032440 C9 C 0.672658340 0.394825160 0.418052790 C10 C 0.911839930 0.410779190 0.350880440 C11 C 0.989291450 0.422923070 0.382051500 C12 C 0.816091290 0.418478110 0.484569750 C13 C 0.566221920 0.401509060 0.552420970 C14 C -0.010636310 0.391608090 0.672198670 C15 C -0.183775420 0.372268860 0.762176340 C16 C -0.423002610 0.385234300 0.852748080 C17 C -0.500441110 0.417918900 0.857848890 C18 C -0.327201440 0.437529950 0.767602250 C19 C -0.077310300 0.422734700 0.674049920 C20 C 0.198569820 0.339168560 0.627960930 C21 C -0.055676010 0.340157770 0.735087860 C22 C -0.136637060 0.313446940 0.792192080 C23 C 0.031164460 0.284643820 0.745427500 C24 C 0.287321500 0.283469270 0.637648200 C25 C 0.363403950 0.312258520 0.580858410 C26 C 0.448293290 0.255449630 0.593108460 C27 C 0.375971400 0.226564700 0.648376600 C28 C -0.040779850 0.256910250 0.799556660 C29 C -0.404097890 0.469159910 0.773374840 C30 C -0.651975660 0.484297400 0.865774930 C31 C -0.740188840 0.432271980 0.947476800 C32 C 0.040673670 0.332457390 0.442129320 C33 C 0.112927560 0.329248930 0.360893420 C34 C 0.529621530 0.358936400 0.258289340 C35 C 0.893021750 0.430332480 0.513980240 C36 C 1.140866480 0.447278450 0.447538210 C37 C 1.229017740 0.439245720 0.317243510 H1 H 0.815506920 0.388078020 0.254478020 H2 H -0.064658400 0.340623510 0.587073960 H3 H 1.045464080 0.414481090 0.273857830 H4 H 0.434481400 0.397968080 0.629172940 H5 H -0.556655570 0.371218400 0.921425510 H6 H 0.054447140 0.436990700 0.605966870 H7 H -0.326671800 0.313565130 0.872791760 H8 H 0.553766990 0.311831450 0.500391310 H9 H -0.881330110 0.419460680 1.018316590 H10 H -0.276624450 0.483964560 0.706656220 H11 H 0.639316780 0.254319190 0.512949460 H12 H -0.227936690 0.255626540 0.880120450 H13 H 0.066704510 0.209946260 0.793826580 H14 H -0.983916910 0.473386820 1.016038890 H15 H 1.472735970 0.462338870 0.300632460 H16 H 1.370122900 0.443646280 0.239599090 H17 H 0.765590120 0.427154310 0.590105130 H18 H 0.422074820 0.341698050 0.212068880 H19 H 0.716717970 0.368617920 0.184521740 H20 H -0.150292350 0.321975530 0.512891300 N1 N -0.807924200 0.463070070 0.950064160 N2 N 0.121010940 0.230151110 0.753596050 N3 N 0.367822230 0.343744510 0.270304780 N4 N 1.296785520 0.450406390 0.348605210 O1 O 0.500925520 0.200608150 0.617376130 O2 O -0.740331610 0.511822830 0.879886220 O3 O -0.012043780 0.316219740 0.360350180 O4 O 1.229205910 0.458740870 0.464972110 #END data_SH1_00903 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.4257 _cell_length_b 14.7498 _cell_length_c 31.0323 _cell_angle_alpha 90.0 _cell_angle_beta 127.5582 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195938010 0.578421470 0.247254870 C2 C 0.169531620 0.658377240 0.260603740 C3 C 0.183720530 0.644930080 0.312878310 C4 C 0.164409470 0.708398320 0.332733770 C5 C 0.130218640 0.787836200 0.301570170 C6 C 0.115768430 0.801832930 0.248924680 C7 C 0.137172960 0.732951340 0.229834630 C8 C 0.226716100 0.517887490 0.297485570 C9 C 0.218740350 0.558906580 0.335464010 C10 C 0.242700360 0.516089380 0.383225630 C11 C 0.275571270 0.430819240 0.395309100 C12 C 0.283780570 0.389124170 0.357279430 C13 C 0.257643230 0.436980480 0.307531930 C14 C 0.142020790 0.530523920 0.193908940 C15 C 0.158958320 0.531592460 0.157130570 C16 C 0.117487120 0.492388910 0.107009450 C17 C 0.057501080 0.450487620 0.091283980 C18 C 0.040130760 0.449145990 0.128087980 C19 C 0.085492130 0.491388850 0.180421840 C20 C 0.245482710 0.606922320 0.237018880 C21 C 0.222310490 0.578376770 0.183527420 C22 C 0.259114170 0.596981090 0.166019590 C23 C 0.320423080 0.644677110 0.200830360 C24 C 0.344061330 0.673617780 0.254720700 C25 C 0.303452870 0.652343550 0.271237610 C26 C 0.403504780 0.719781160 0.288108360 C27 C 0.444584710 0.741567310 0.272381580 C28 C 0.359653260 0.665323400 0.185203200 C29 C -0.018082210 0.408378900 0.112457790 C30 C -0.063836140 0.366010060 0.060554010 C31 C 0.013726860 0.409788710 0.041076720 C32 C 0.082621000 0.879002350 0.219069550 C33 C 0.060932700 0.948281210 0.237392850 C34 C 0.109527370 0.854245470 0.319680010 C35 C 0.315698130 0.306526690 0.369380850 C36 C 0.342030270 0.257896450 0.418670300 C37 C 0.300779890 0.384507310 0.443018570 H1 H 0.174467100 0.699903020 0.371880000 H2 H 0.126829950 0.742242340 0.190663050 H3 H 0.237349650 0.545464490 0.412433250 H4 H 0.263303880 0.406917250 0.278683890 H5 H 0.129067490 0.492282030 0.078634990 H6 H 0.073354610 0.491051320 0.208401960 H7 H 0.242809600 0.576281720 0.126026800 H8 H 0.320295970 0.673384950 0.311293520 H9 H 0.022707470 0.407628760 0.011146970 H10 H -0.031472460 0.407002270 0.139545200 H11 H 0.421547680 0.741625520 0.328291510 H12 H 0.345880590 0.646379210 0.145791860 H13 H 0.445520030 0.725130020 0.207002650 H14 H -0.074129220 0.341223840 -0.009499260 H15 H 0.349788130 0.270935620 0.488372880 H16 H 0.296875340 0.410538390 0.473625350 H17 H 0.322068730 0.274908300 0.341356030 H18 H 0.062477350 0.976589480 0.303088650 H19 H 0.118199450 0.849387310 0.358397370 H20 H 0.071622420 0.890080010 0.179841160 N1 N -0.042351060 0.370868870 0.027360130 N2 N 0.417105000 0.710284620 0.218785390 N3 N 0.077450630 0.928293140 0.289506840 N4 N 0.331484960 0.304390370 0.453330090 O1 O 0.497601200 0.781717330 0.298225180 O2 O -0.116322550 0.328229320 0.042441180 O3 O 0.031495630 1.018729080 0.214715450 O4 O 0.370924080 0.185085560 0.433610530 #END data_SH1_00904 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.1409 _cell_length_b 17.8614 _cell_length_c 16.618 _cell_angle_alpha 90.0 _cell_angle_beta 64.0723 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337235730 0.609341160 0.207902380 C2 C 0.377706920 0.674750650 0.162828050 C3 C 0.435933760 0.648894770 0.121568530 C4 C 0.479107860 0.698296800 0.077497070 C5 C 0.466331890 0.775395340 0.072519320 C6 C 0.407829410 0.801825010 0.113881940 C7 C 0.363901450 0.747535090 0.159506010 C8 C 0.378569220 0.543381070 0.187977240 C9 C 0.436461660 0.568452020 0.136962930 C10 C 0.480287060 0.518462070 0.111909960 C11 C 0.468518670 0.441531410 0.136400460 C12 C 0.410358070 0.415891110 0.187741010 C13 C 0.365716030 0.470778590 0.212489960 C14 C 0.300131920 0.621607220 0.308177980 C15 C 0.240598950 0.617391490 0.328021990 C16 C 0.199974430 0.626771350 0.413861140 C17 C 0.216703330 0.640711770 0.483586320 C18 C 0.276541480 0.645024510 0.464116260 C19 C 0.317668090 0.634755340 0.372604910 C20 C 0.292533960 0.597642500 0.172613340 C21 C 0.235946300 0.602719780 0.245010590 C22 C 0.189571570 0.593974410 0.228283920 C23 C 0.197389340 0.579839600 0.139063000 C24 C 0.254214850 0.574654220 0.065860280 C25 C 0.301658370 0.584275000 0.087011630 C26 C 0.261311740 0.560955680 -0.020305140 C27 C 0.214623590 0.551235270 -0.042648950 C28 C 0.151994300 0.570552770 0.118308880 C29 C 0.292284020 0.658545390 0.532139630 C30 C 0.251976250 0.668915180 0.623590600 C31 C 0.177407900 0.650616500 0.571619170 C32 C 0.395922740 0.876612790 0.108675510 C33 C 0.439060460 0.931457000 0.063575700 C34 C 0.508332750 0.827818490 0.028798270 C35 C 0.399427680 0.341259810 0.211105360 C36 C 0.443287080 0.285830080 0.187088360 C37 C 0.511209280 0.388538090 0.112841930 H1 H 0.523195480 0.680294790 0.045947750 H2 H 0.320024080 0.766227550 0.190745470 H3 H 0.524142280 0.535867500 0.073575460 H4 H 0.322079900 0.452682300 0.250788440 H5 H 0.154978170 0.623870680 0.430521870 H6 H 0.362490200 0.637789920 0.356824110 H7 H 0.146623810 0.597531500 0.281482410 H8 H 0.344351250 0.580583480 0.033270380 H9 H 0.131974220 0.648308370 0.592145150 H10 H 0.336704040 0.661856660 0.518366260 H11 H 0.303421880 0.556992810 -0.075269700 H12 H 0.108231570 0.573526030 0.168638420 H13 H 0.127103560 0.550601130 0.019174990 H14 H 0.165282570 0.670844550 0.700158430 H15 H 0.530440690 0.278103830 0.119251020 H16 H 0.555712320 0.402679730 0.074643420 H17 H 0.356294260 0.321594530 0.249309070 H18 H 0.526121330 0.938007170 -0.006997320 H19 H 0.553024850 0.813073630 -0.003873740 H20 H 0.352527490 0.896864910 0.139226930 N1 N 0.194355470 0.663651890 0.635860950 N2 N 0.160599740 0.557323200 0.033770040 N3 N 0.495086010 0.899994980 0.025167950 N4 N 0.498904860 0.316536080 0.136781900 O1 O 0.215722090 0.538994320 -0.115728120 O2 O 0.260826060 0.681095030 0.688762470 O3 O 0.433647690 0.998480450 0.054719760 O4 O 0.438752360 0.218881080 0.203859940 #END data_SH1_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 12.0282 _cell_length_b 21.4493 _cell_length_c 25.5506 _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 0.496815560 0.285867750 0.094000730 C2 C 0.447012010 0.220586010 0.101081000 C3 C 0.371678290 0.219843710 0.145121900 C4 C 0.317930390 0.166028700 0.158427860 C5 C 0.336667030 0.110711600 0.128613500 C6 C 0.412367460 0.111106930 0.084235330 C7 C 0.466921150 0.168988570 0.071829630 C8 C 0.441880460 0.322318350 0.138699760 C9 C 0.368530190 0.282138700 0.168155060 C10 C 0.310890580 0.305293460 0.209918080 C11 C 0.323591470 0.369258410 0.224200460 C12 C 0.397268490 0.409976170 0.194736930 C13 C 0.456113640 0.383309010 0.151080060 C14 C 0.624216000 0.286631020 0.096384250 C15 C 0.669461020 0.312354030 0.048659270 C16 C 0.781923660 0.317343680 0.042513750 C17 C 0.854184770 0.297038000 0.083445650 C18 C 0.809243320 0.271104600 0.131590180 C19 C 0.690188940 0.266848030 0.136124740 C20 C 0.474144200 0.313923330 0.039828480 C21 C 0.577567060 0.329063990 0.014027320 C22 C 0.576490200 0.354698450 -0.034910170 C23 C 0.472802630 0.366375480 -0.060295700 C24 C 0.368379050 0.351259680 -0.034568890 C25 C 0.374036270 0.324341070 0.016974800 C26 C 0.268418770 0.362751080 -0.059505540 C27 C 0.261127470 0.389501760 -0.110788740 C28 C 0.466808810 0.392216730 -0.109803670 C29 C 0.879961210 0.251582240 0.170990380 C30 C 0.998634770 0.255442910 0.167188600 C31 C 0.968608840 0.301007950 0.079332530 C32 C 0.429929930 0.057273410 0.055625210 C33 C 0.376409580 -0.000756300 0.067377500 C34 C 0.284525410 0.054969140 0.140330760 C35 C 0.408959490 0.471855670 0.208896430 C36 C 0.351102250 0.499223850 0.252213390 C37 C 0.267313160 0.395151840 0.266095210 H1 H 0.260939300 0.164243040 0.191330110 H2 H 0.523656930 0.170163010 0.038862490 H3 H 0.255275120 0.276088600 0.232678440 H4 H 0.511430160 0.412972010 0.128653960 H5 H 0.817997530 0.336493780 0.007048890 H6 H 0.655176600 0.247624940 0.171748950 H7 H 0.653011260 0.366493380 -0.055131070 H8 H 0.296998110 0.312773170 0.036763990 H9 H 1.009210820 0.319706240 0.044877710 H10 H 0.847365550 0.232217110 0.206979430 H11 H 0.190226280 0.351673260 -0.040703630 H12 H 0.540406620 0.404904590 -0.131826920 H13 H 0.364496170 0.421621480 -0.169023050 H14 H 1.118314670 0.284627980 0.115113970 H15 H 0.239305040 0.474052890 0.309396520 H16 H 0.210778890 0.368250020 0.290189330 H17 H 0.463580870 0.502557720 0.187229040 H18 H 0.265166740 -0.036983160 0.120472340 H19 H 0.226859220 0.050437320 0.172694870 H20 H 0.486098970 0.057063870 0.022523110 N1 N 1.034597200 0.281550570 0.118463110 N2 N 0.368105360 0.402685390 -0.132753010 N3 N 0.303718950 0.003643410 0.111610320 N4 N 0.280842780 0.455480530 0.278645220 O1 O 0.178238100 0.401656170 -0.136482910 O2 O 1.068785310 0.239777850 0.199177410 O3 O 0.385412140 -0.050881220 0.045053450 O4 O 0.354850460 0.552848300 0.268244200 #END data_SH1_00906 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.6195 _cell_length_b 23.0738 _cell_length_c 16.8227 _cell_angle_alpha 90.0 _cell_angle_beta 131.2129 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.793511240 0.939115160 0.607056470 C2 C 0.920515800 0.924977060 0.676587500 C3 C 0.954127860 0.926503820 0.614560850 C4 C 1.064283760 0.915131600 0.661205800 C5 C 1.145681780 0.901767060 0.771300610 C6 C 1.112473640 0.900153050 0.834232340 C7 C 0.995395710 0.912463140 0.781338940 C8 C 0.758196320 0.948875400 0.498711530 C9 C 0.854736270 0.941141340 0.505643050 C10 C 0.842088360 0.947856680 0.417715190 C11 C 0.733177170 0.962526980 0.319264380 C12 C 0.635626240 0.970378960 0.311688100 C13 C 0.653434440 0.962809610 0.406608030 C14 C 0.725304180 0.891093200 0.606606580 C15 C 0.668952740 0.913661940 0.641911910 C16 C 0.603297120 0.877997340 0.647546950 C17 C 0.590788440 0.818471940 0.618389800 C18 C 0.647243840 0.795453160 0.582775440 C19 C 0.715455390 0.834812980 0.578258520 C20 C 0.770054400 0.991518700 0.646348190 C21 C 0.696358100 0.975155520 0.666250870 C22 C 0.664565380 1.015470200 0.701962740 C23 C 0.704549150 1.073685630 0.719432620 C24 C 0.778741730 1.090472150 0.699572000 C25 C 0.809735110 1.046378780 0.661992160 C26 C 0.816995290 1.146969290 0.716763330 C27 C 0.787078060 1.191438740 0.754143330 C28 C 0.675094970 1.116237750 0.755529190 C29 C 0.634559360 0.737737600 0.554714780 C30 C 0.567050370 0.697915170 0.558700110 C31 C 0.525380430 0.780446170 0.622543030 C32 C 1.191976020 0.887156410 0.940796770 C33 C 1.308848120 0.874785720 0.994804730 C34 C 1.258261960 0.889901340 0.822567910 C35 C 0.530523410 0.984588820 0.215956900 C36 C 0.511156060 0.992298270 0.120667500 C37 C 0.715514300 0.969851480 0.227806910 H1 H 1.091691330 0.915999850 0.616368760 H2 H 0.969087610 0.911461930 0.827014050 H3 H 0.913249050 0.942288180 0.420823450 H4 H 0.581660980 0.968490400 0.402463340 H5 H 0.560084500 0.893880010 0.673811960 H6 H 0.758201750 0.818413670 0.551895630 H7 H 0.609290570 1.004285930 0.717514350 H8 H 0.864993560 1.058106150 0.646739430 H9 H 0.480346350 0.793869750 0.648109080 H10 H 0.676206200 0.720171370 0.528096450 H11 H 0.872247100 1.159915640 0.702230960 H12 H 0.620237540 1.107578730 0.772373790 H13 H 0.691982060 1.201546540 0.797746000 H14 H 0.467038900 0.697114110 0.597926580 H15 H 0.599961740 0.988930240 0.069666530 H16 H 0.783344100 0.964836080 0.226199910 H17 H 0.457369170 0.990530210 0.209460130 H18 H 1.415295810 0.868821730 0.963134610 H19 H 1.290401410 0.890143490 0.781850330 H20 H 1.168149610 0.885842940 0.988353420 N1 N 0.515110740 0.724660410 0.594633320 N2 N 0.713976570 1.170658610 0.771283710 N3 N 1.333007550 0.877456650 0.926230090 N4 N 0.612128640 0.983657890 0.136267620 O1 O 0.815485550 1.242378180 0.772065160 O2 O 0.549801470 0.646443280 0.536066790 O3 O 1.386036870 0.862854080 1.087861500 O4 O 0.422819660 1.004752300 0.032334460 #END data_SH1_00907 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.9179 _cell_length_b 23.6619 _cell_length_c 13.1853 _cell_angle_alpha 90.0 _cell_angle_beta 61.3885 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250166670 0.561954260 0.910703510 C2 C 0.234753730 0.497942620 0.929059770 C3 C 0.169738180 0.477384450 0.883808900 C4 C 0.146012820 0.421250000 0.891226890 C5 C 0.185770830 0.383171310 0.943839590 C6 C 0.251258890 0.403556810 0.989570250 C7 C 0.273969540 0.463069800 0.979608200 C8 C 0.187010830 0.575749860 0.850146240 C9 C 0.140509020 0.525027640 0.835480580 C10 C 0.080673220 0.527759160 0.783182890 C11 C 0.064478410 0.580905500 0.743246730 C12 C 0.111032960 0.632133130 0.757710530 C13 C 0.173390960 0.626987820 0.813362530 C14 C 0.216233030 0.594977280 1.023332560 C15 C 0.300402280 0.627522930 1.017819500 C16 C 0.286788400 0.660204270 1.109519040 C17 C 0.189133520 0.661972090 1.210487270 C18 C 0.104064540 0.629331390 1.216652290 C19 C 0.122379700 0.595573550 1.117737660 C20 C 0.362686270 0.579135320 0.840273840 C21 C 0.390081850 0.617820790 0.905727950 C22 C 0.487275890 0.638513830 0.858932760 C23 C 0.561342110 0.621695980 0.745287030 C24 C 0.534323650 0.582776290 0.678894580 C25 C 0.430918380 0.562197430 0.732092520 C26 C 0.606644030 0.566754810 0.568907650 C27 C 0.709906760 0.586780960 0.514542870 C28 C 0.660790670 0.641308230 0.693709690 C29 C 0.009798860 0.631347280 1.314843520 C30 C -0.009881850 0.664684640 1.414120110 C31 C 0.171046740 0.694317730 1.305777910 C32 C 0.289349980 0.366321080 1.040368000 C33 C 0.267590000 0.306966850 1.051070740 C34 C 0.164237580 0.325962760 0.953675460 C35 C 0.094863560 0.683388860 0.718710660 C36 C 0.033059270 0.689341690 0.663138220 C37 C 0.004656530 0.586129320 0.689736600 H1 H 0.097346630 0.404744800 0.857906390 H2 H 0.322687700 0.479031760 1.013225560 H3 H 0.044881810 0.490281290 0.771123540 H4 H 0.208723210 0.664742890 0.824900020 H5 H 0.348772350 0.685041610 1.107550140 H6 H 0.059835360 0.570946690 1.120781370 H7 H 0.509785990 0.667621340 0.906301580 H8 H 0.409383970 0.533143810 0.683862980 H9 H 0.229992780 0.719936830 1.308673790 H10 H -0.054020020 0.607218420 1.320313290 H11 H 0.587328220 0.537808790 0.518760910 H12 H 0.687540380 0.670402890 0.736861460 H13 H 0.801561820 0.639340830 0.549573630 H14 H 0.065838310 0.718991030 1.469024620 H15 H -0.053204830 0.640101760 0.613922600 H16 H -0.032930920 0.550199810 0.675407520 H17 H 0.129157150 0.721768190 0.729049790 H18 H 0.186515230 0.249270290 1.010428270 H19 H 0.116156540 0.307141450 0.921989960 H20 H 0.338160850 0.381055650 1.074673060 N1 N 0.078399300 0.695184070 1.399619680 N2 N 0.728885760 0.624769880 0.586675080 N3 N 0.202683970 0.291111240 1.003594610 N4 N -0.009256600 0.636665870 0.653009570 O1 O 0.779812840 0.575643120 0.418641750 O2 O -0.089339050 0.669711830 1.504890840 O3 O 0.296694860 0.270346970 1.093897180 O4 O 0.013497800 0.732066500 0.625463430 #END data_SH1_00908 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.999 _cell_length_b 12.007 _cell_length_c 24.0128 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444402670 0.603058850 0.655065610 C2 C 0.501669580 0.549079560 0.636558120 C3 C 0.491627330 0.474747350 0.590229010 C4 C 0.537017210 0.417722360 0.567141870 C5 C 0.594251920 0.432036040 0.589044310 C6 C 0.604690390 0.506710910 0.635665330 C7 C 0.555408450 0.564851360 0.658490740 C8 C 0.400592050 0.551611530 0.614360460 C9 C 0.429734910 0.476303210 0.576634160 C10 C 0.398653470 0.421204700 0.536749080 C11 C 0.337380720 0.438512160 0.532617950 C12 C 0.307753460 0.514181130 0.570444940 C13 C 0.342467740 0.570187670 0.611728590 C14 C 0.429587770 0.580853150 0.716341080 C15 C 0.423206030 0.684727520 0.746093910 C16 C 0.409943800 0.684102220 0.801542860 C17 C 0.402452370 0.580436960 0.829785820 C18 C 0.408804440 0.475560790 0.800110390 C19 C 0.422804750 0.480752890 0.741736560 C20 C 0.445776590 0.730701610 0.653001590 C21 C 0.433121090 0.776485110 0.707309470 C22 C 0.432111440 0.889234740 0.714839050 C23 C 0.443617510 0.961263660 0.668824810 C24 C 0.456386650 0.915783830 0.614044570 C25 C 0.456914050 0.796442940 0.608302300 C26 C 0.467475860 0.986283920 0.569761690 C27 C 0.467149910 1.105235810 0.574670780 C28 C 0.443180820 1.075960790 0.674069820 C29 C 0.401453520 0.375626090 0.827857820 C30 C 0.387519540 0.368793580 0.885927400 C31 C 0.388996020 0.574888230 0.885848230 C32 C 0.660289940 0.519959830 0.656563880 C33 C 0.709863810 0.462818470 0.634402550 C34 C 0.641767930 0.376429250 0.567306040 C35 C 0.248396340 0.530351310 0.566082670 C36 C 0.213130840 0.475366300 0.525276680 C37 C 0.303792420 0.384959000 0.493060070 H1 H 0.530627070 0.361395670 0.532322020 H2 H 0.562367930 0.620894330 0.693269060 H3 H 0.419507990 0.364202020 0.507909010 H4 H 0.321117480 0.626924710 0.640297980 H5 H 0.404918350 0.760967750 0.824839690 H6 H 0.427715270 0.403376840 0.718928040 H7 H 0.422721800 0.925711600 0.755206740 H8 H 0.466346510 0.761033830 0.567754320 H9 H 0.383460340 0.648839690 0.911170020 H10 H 0.406081140 0.297101360 0.806157830 H11 H 0.477027890 0.953291430 0.528818430 H12 H 0.434095300 1.116964540 0.713319680 H13 H 0.453765610 1.225642290 0.634290380 H14 H 0.372343610 0.472911870 0.952424970 H15 H 0.221963720 0.363236520 0.461023410 H16 H 0.322239630 0.327202620 0.463220120 H17 H 0.225923200 0.586487040 0.594029640 H18 H 0.729681780 0.350414040 0.572560050 H19 H 0.637990350 0.319234040 0.532583740 H20 H 0.668532390 0.575335860 0.691250980 N1 N 0.382192260 0.476193500 0.911350880 N2 N 0.454170210 1.141722330 0.630068480 N3 N 0.695129030 0.391481700 0.588742470 N4 N 0.246228320 0.402828170 0.490122250 O1 O 0.476232210 1.175235770 0.538776040 O2 O 0.380078570 0.285973960 0.914621530 O3 O 0.760584600 0.467920090 0.649329130 O4 O 0.160776310 0.483071850 0.517557430 #END data_SH1_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 30.645 _cell_length_b 12.4637 _cell_length_c 24.9343 _cell_angle_alpha 90.0 _cell_angle_beta 51.5893 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294427190 1.032185620 0.793284390 C2 C 0.338001730 0.995682650 0.718906360 C3 C 0.373293080 0.913642870 0.714781220 C4 C 0.415126010 0.869693650 0.652911300 C5 C 0.423701810 0.905285940 0.592559980 C6 C 0.388345270 0.987821910 0.596317330 C7 C 0.344859510 1.031539890 0.662719340 C8 C 0.308606720 0.962234660 0.831184830 C9 C 0.355291330 0.893156260 0.783533500 C10 C 0.374880230 0.823892950 0.806611530 C11 C 0.348980650 0.820251880 0.877905740 C12 C 0.301976570 0.889539490 0.926166530 C13 C 0.282931700 0.961078030 0.899257530 C14 C 0.296776780 1.152816670 0.803420260 C15 C 0.243687990 1.202245750 0.832414990 C16 C 0.236607640 1.309853000 0.845668010 C17 C 0.281880340 1.372905610 0.830724930 C18 C 0.335431480 1.323706940 0.801543040 C19 C 0.340742790 1.210061310 0.788535790 C20 C 0.234323130 1.018004040 0.819611550 C21 C 0.205445950 1.119696110 0.842327210 C22 C 0.151114340 1.125310070 0.867825870 C23 C 0.123165810 1.030309630 0.871848490 C24 C 0.151961780 0.927677240 0.849084150 C25 C 0.209170690 0.926056620 0.822642100 C26 C 0.124508330 0.836156420 0.853194970 C27 C 0.067595700 0.836191380 0.879348740 C28 C 0.068220800 1.031335590 0.897190350 C29 C 0.379004350 1.385501200 0.787268440 C30 C 0.374510900 1.498687010 0.799852110 C31 C 0.277043380 1.482096650 0.843106170 C32 C 0.397011450 1.021724060 0.537555620 C33 C 0.440066220 0.979173650 0.471035400 C34 C 0.465398450 0.863615190 0.528629540 C35 C 0.277192620 0.885368460 0.995109840 C36 C 0.295560750 0.814715960 1.022837530 C37 C 0.367080910 0.751724950 0.904072170 H1 H 0.442207690 0.807964140 0.648436900 H2 H 0.318081910 1.093159650 0.666506270 H3 H 0.409882220 0.771172050 0.771874850 H4 H 0.247927810 1.013346570 0.934487890 H5 H 0.197153310 1.348912720 0.867429360 H6 H 0.380375240 1.171989000 0.766779130 H7 H 0.128492960 1.200703950 0.885224100 H8 H 0.231308740 0.850228590 0.805433160 H9 H 0.238696350 1.525317220 0.864750440 H10 H 0.419029780 1.349671670 0.765548890 H11 H 0.145558290 0.759368130 0.836389260 H12 H 0.043608420 1.104199650 0.915263930 H13 H 0.002720910 0.942234200 0.919000120 H14 H 0.316415760 1.619373370 0.837778850 H15 H 0.355463290 0.699552150 0.990098480 H16 H 0.401799210 0.697368150 0.871842560 H17 H 0.242184900 0.936594500 1.031458600 H18 H 0.503163260 0.867641720 0.426094090 H19 H 0.493651420 0.801900590 0.521088560 H20 H 0.370932020 1.083103330 0.539787300 N1 N 0.320328870 1.539437550 0.828548240 N2 N 0.042971430 0.940738700 0.900373070 N3 N 0.472518640 0.898612620 0.472712460 N4 N 0.341925010 0.749985880 0.971381080 O1 O 0.039263630 0.760981200 0.885376830 O2 O 0.409867250 1.560951260 0.789382830 O3 O 0.451550830 1.002717690 0.415999080 O4 O 0.277059550 0.804131060 1.082303800 #END data_SH1_00910 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.5703 _cell_length_b 12.4839 _cell_length_c 24.7189 _cell_angle_alpha 90.0 _cell_angle_beta 128.1302 _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 0.180541310 0.256082920 0.631179770 C2 C 0.132002170 0.195021640 0.566822030 C3 C 0.155485140 0.121404990 0.544849400 C4 C 0.119555080 0.058689790 0.488186270 C5 C 0.058842750 0.066382780 0.450954930 C6 C 0.034897160 0.140290850 0.472767070 C7 C 0.074585040 0.204570080 0.532792240 C8 C 0.234243500 0.209475510 0.643606240 C9 C 0.218091010 0.130250190 0.591869420 C10 C 0.259514010 0.078461950 0.593304130 C11 C 0.318676180 0.103084470 0.646111190 C12 C 0.335256110 0.182731360 0.698354160 C13 C 0.289976960 0.235023240 0.694554770 C14 C 0.175651060 0.378044660 0.621693430 C15 C 0.172848470 0.428039790 0.672272460 C16 C 0.168344750 0.536834840 0.673054370 C17 C 0.166440990 0.600566730 0.623714200 C18 C 0.169244880 0.550806210 0.572657410 C19 C 0.173963170 0.435904060 0.574011860 C20 C 0.180254460 0.241778590 0.692591680 C21 C 0.175665150 0.344599170 0.715684440 C22 C 0.174639470 0.350299050 0.770104310 C23 C 0.178115420 0.254265660 0.803878040 C24 C 0.182743330 0.150495080 0.780923250 C25 C 0.183656160 0.148835150 0.723371740 C26 C 0.186076790 0.057975840 0.813989290 C27 C 0.185228400 0.058030280 0.871333730 C28 C 0.177255910 0.255321390 0.859181400 C29 C 0.167371600 0.613268530 0.525106250 C30 C 0.162679240 0.727703120 0.522952600 C31 C 0.161917680 0.710967840 0.622147380 C32 C -0.023966510 0.147122120 0.436337630 C33 C -0.064130910 0.083822240 0.376489430 C34 C 0.020495690 0.004865180 0.393258950 C35 C 0.392677490 0.205970250 0.749274820 C36 C 0.438333390 0.154775910 0.753892500 C37 C 0.362369860 0.053147770 0.650038570 H1 H 0.136110370 0.002763520 0.470621590 H2 H 0.057504200 0.260130670 0.549818560 H3 H 0.248512040 0.018633030 0.555046540 H4 H 0.301529240 0.294648190 0.733078210 H5 H 0.166163990 0.576339470 0.710504950 H6 H 0.176101050 0.397395190 0.536321200 H7 H 0.171219030 0.426530050 0.788446420 H8 H 0.187094670 0.072168980 0.705545630 H9 H 0.159588350 0.754681180 0.658238820 H10 H 0.169432840 0.577031410 0.486891320 H11 H 0.189530900 -0.019664370 0.797312920 H12 H 0.173904870 0.328993280 0.879677100 H13 H 0.179916670 0.165257360 0.930437730 H14 H 0.156899390 0.849746870 0.574373970 H15 H 0.449388650 0.040922640 0.702765750 H16 H 0.353945140 -0.007137120 0.613285070 H17 H 0.405479090 0.265116030 0.788401940 H18 H -0.064186700 -0.031604960 0.317018290 H19 H 0.034552150 -0.052244780 0.373391050 H20 H -0.042232490 0.201865140 0.452137010 N1 N 0.160220630 0.768927110 0.575148000 N2 N 0.180583190 0.163734930 0.889971500 N3 N -0.036414610 0.013767090 0.359224160 N4 N 0.417666310 0.077883290 0.700289440 O1 O 0.187879970 -0.017999400 0.904321280 O2 O 0.160650840 0.790636870 0.483646760 O3 O -0.116579650 0.083014480 0.340485380 O4 O 0.490149700 0.168688730 0.796202340 #END data_SH1_00911 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.5499 _cell_length_b 12.4143 _cell_length_c 11.761 _cell_angle_alpha 81.5855 _cell_angle_beta 52.4694 _cell_angle_gamma 84.2748 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.840586020 0.346665700 0.874771210 C2 C 0.819578300 0.287131750 1.014785570 C3 C 0.739193180 0.215155030 1.084788790 C4 C 0.708257750 0.153974780 1.211832880 C5 C 0.755750510 0.161640570 1.274740630 C6 C 0.836707500 0.233902890 1.204898450 C7 C 0.866506230 0.296601260 1.071220400 C8 C 0.763615440 0.301001310 0.872305660 C9 C 0.704929150 0.223642150 0.997539080 C10 C 0.631661800 0.172946280 1.016777280 C11 C 0.613558960 0.196855330 0.912609780 C12 C 0.672326980 0.274625350 0.786300190 C13 C 0.748611230 0.325823380 0.771054560 C14 C 0.835820780 0.471046920 0.871078800 C15 C 0.926221280 0.517871860 0.748266190 C16 C 0.937655300 0.628118510 0.724384070 C17 C 0.859908000 0.696506190 0.821295510 C18 C 0.768712040 0.649955840 0.945125540 C19 C 0.760344270 0.533353680 0.965490980 C20 C 0.943345230 0.327471110 0.740925340 C21 C 0.992063590 0.429955230 0.668571410 C22 C 1.084853430 0.431576300 0.546221060 C23 C 1.133186870 0.331628360 0.490552710 C24 C 1.084611630 0.228170580 0.562793160 C25 C 0.986872650 0.230885280 0.691297890 C26 C 1.132085590 0.131839300 0.507983310 C27 C 1.229333120 0.127512390 0.380264980 C28 C 1.227066050 0.328472630 0.367176150 C29 C 0.693872480 0.716919800 1.038312530 C30 C 0.700850880 0.833108740 1.019820500 C31 C 0.867486590 0.808561310 0.802320860 C32 C 0.882188800 0.240722920 1.266747930 C33 C 0.853562900 0.178982800 1.399701410 C34 C 0.727472290 0.101637000 1.403120150 C35 C 0.654189440 0.297186460 0.686062880 C36 C 0.578611840 0.247059900 0.699394150 C37 C 0.540391220 0.147962760 0.926641310 H1 H 0.648050550 0.099297570 1.266563740 H2 H 0.926755900 0.350922030 1.017596880 H3 H 0.586543040 0.114523590 1.109905920 H4 H 0.793177460 0.384045620 0.677540550 H5 H 1.004827530 0.665310210 0.632942160 H6 H 0.692867080 0.497189660 1.057263250 H7 H 1.123043840 0.507464520 0.489858400 H8 H 0.949502920 0.154516770 0.746602310 H9 H 0.932735750 0.850124290 0.713050840 H10 H 0.625700290 0.683099620 1.130792930 H11 H 1.096588870 0.054395010 0.560923150 H12 H 1.268678720 0.401601400 0.306536880 H13 H 1.339543790 0.231711890 0.226813770 H14 H 0.799355620 0.952919300 0.880472470 H15 H 0.471235640 0.135805720 0.838119210 H16 H 0.493126450 0.089088990 1.017294010 H17 H 0.697501340 0.354937300 0.591676710 H18 H 0.752268590 0.066218120 1.553910780 H19 H 0.667905550 0.045809470 1.462440010 H20 H 0.942512800 0.294248060 1.215648930 N1 N 0.793167180 0.870917430 0.895194950 N2 N 1.270769460 0.233260960 0.317244690 N3 N 0.773465890 0.110474840 1.459842940 N4 N 0.524995630 0.171991160 0.826963770 O1 O 1.278209970 0.047905650 0.322273480 O2 O 0.640062440 0.899919930 1.094544820 O3 O 0.888043930 0.178323640 1.464005750 O4 O 0.556038390 0.260524390 0.618380210 #END data_SH1_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 13.4154 _cell_length_b 11.105 _cell_length_c 30.3504 _cell_angle_alpha 90.0 _cell_angle_beta 119.9808 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.803683870 0.442042830 0.359795870 C2 C 0.935102310 0.442604560 0.393499090 C3 C 0.968455530 0.391480350 0.442738130 C4 C 1.082199030 0.383267000 0.478820630 C5 C 1.167592410 0.425424070 0.467572970 C6 C 1.134668380 0.476981230 0.418097410 C7 C 1.013716460 0.483584420 0.381408610 C8 C 0.765562970 0.385145400 0.395047020 C9 C 0.864641630 0.356288760 0.443684960 C10 C 0.850116530 0.304590780 0.480935990 C11 C 0.736730320 0.279352030 0.471496700 C12 C 0.636604130 0.308147180 0.422636440 C13 C 0.656545130 0.362537120 0.384668020 C14 C 0.752672110 0.567648420 0.340786090 C15 C 0.688202570 0.569868950 0.285848620 C16 C 0.635311100 0.673552900 0.260885680 C17 C 0.644146810 0.779335170 0.289369020 C18 C 0.708881810 0.777771850 0.344670370 C19 C 0.763004860 0.666295690 0.369143130 C20 C 0.761422320 0.372767460 0.309848730 C21 C 0.693564020 0.450537780 0.266904450 C22 C 0.647298720 0.406781780 0.218533330 C23 C 0.666419550 0.284085810 0.210741360 C24 C 0.734622530 0.205279130 0.253779260 C25 C 0.781443530 0.255744110 0.303964680 C26 C 0.752628610 0.086595330 0.245810050 C27 C 0.706749240 0.034777240 0.196158920 C28 C 0.621691130 0.235074720 0.162633570 C29 C 0.716892590 0.880717630 0.371891540 C30 C 0.663638230 0.992468150 0.348211410 C31 C 0.592350070 0.886684470 0.266088960 C32 C 1.218058290 0.517553210 0.407598400 C33 C 1.338820130 0.511737460 0.443618380 C34 C 1.283905660 0.419337030 0.502649500 C35 C 0.527168090 0.283320050 0.413887930 C36 C 0.505622950 0.229235220 0.451200490 C37 C 0.717002230 0.227132950 0.507810130 H1 H 1.109497620 0.345240430 0.516093260 H2 H 0.987557980 0.521756950 0.344307740 H3 H 0.923112590 0.282042070 0.517790290 H4 H 0.582903220 0.384639790 0.348003110 H5 H 0.586383870 0.677582850 0.219650890 H6 H 0.811650860 0.663438430 0.410359810 H7 H 0.596012150 0.463335950 0.185637490 H8 H 0.832519060 0.198305500 0.336516310 H9 H 0.542482710 0.895982090 0.225094720 H10 H 0.764857250 0.880514230 0.413061390 H11 H 0.803260170 0.027182280 0.277578620 H12 H 0.569916310 0.287225460 0.128441730 H13 H 0.607987960 0.084202290 0.121052370 H14 H 0.563872460 1.063058780 0.276468440 H15 H 0.595750250 0.166135800 0.524709510 H16 H 0.786502850 0.202739740 0.545232510 H17 H 0.452068270 0.304394580 0.377656000 H18 H 1.447373620 0.454879280 0.516959700 H19 H 1.316127430 0.382304580 0.540411110 H20 H 1.194477650 0.556073400 0.370894520 N1 N 0.602084490 0.984810410 0.293836620 N2 N 0.641070160 0.119344660 0.156425430 N3 N 1.362367150 0.459692400 0.491036610 N4 N 0.609400480 0.204385080 0.497886920 O1 O 0.716898450 -0.068013400 0.184575220 O2 O 0.664843120 1.088408320 0.368180370 O3 O 1.419596830 0.544484820 0.438640070 O4 O 0.413506600 0.203358600 0.447796090 #END data_SH1_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 12.3139 _cell_length_b 12.3623 _cell_length_c 37.0482 _cell_angle_alpha 90.0 _cell_angle_beta 39.9377 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441000780 0.255138700 0.824128680 C2 C 0.622637820 0.211730680 0.776436100 C3 C 0.647534300 0.130466680 0.797611960 C4 C 0.801145320 0.080970600 0.761987260 C5 C 0.936455260 0.110016250 0.703882320 C6 C 0.912329840 0.191732360 0.682267470 C7 C 0.748101610 0.241453180 0.721525030 C8 C 0.364849990 0.189988760 0.874794600 C9 C 0.489679400 0.117147990 0.857839330 C10 C 0.448249060 0.051194180 0.896628480 C11 C 0.281297000 0.054731120 0.953842110 C12 C 0.154996310 0.127839000 0.971215350 C13 C 0.205016970 0.195652570 0.928737100 C14 C 0.431774170 0.377846220 0.832252230 C15 C 0.340117310 0.428367550 0.826383440 C16 C 0.316980460 0.537867370 0.832062430 C17 C 0.383761820 0.601808800 0.843804680 C18 C 0.476137230 0.551520260 0.849770950 C19 C 0.497063330 0.435884810 0.843398260 C20 C 0.344771060 0.240982890 0.813016630 C21 C 0.286847460 0.344561970 0.814602750 C22 C 0.197895210 0.350516470 0.805723790 C23 C 0.162709510 0.253998550 0.794896210 C24 C 0.220599770 0.149463420 0.793237540 C25 C 0.313781880 0.147559410 0.802869780 C26 C 0.185858960 0.056482190 0.782708960 C27 C 0.093339890 0.056771230 0.773020760 C28 C 0.073281640 0.255286970 0.785606530 C29 C 0.540282230 0.614189680 0.861147770 C30 C 0.520745920 0.729353120 0.867625050 C31 C 0.364075790 0.712911220 0.849979230 C32 C 1.044219870 0.219271580 0.625921590 C33 C 1.208511890 0.170689770 0.586225500 C34 C 1.094494190 0.062560120 0.665962290 C35 C -0.006333740 0.130618460 1.026732360 C36 C -0.058442200 0.063760000 1.069592580 C37 C 0.232469250 -0.010188300 0.994843940 H1 H 0.823101020 0.019687870 0.776842120 H2 H 0.727779200 0.302558780 0.706158250 H3 H 0.539683790 -0.004235250 0.884971490 H4 H 0.112506610 0.250685620 0.940918700 H5 H 0.248618140 0.577778700 0.827846610 H6 H 0.565619430 0.396976550 0.847702170 H7 H 0.152980640 0.427314760 0.806693450 H8 H 0.357941840 0.070322520 0.801797880 H9 H 0.297053280 0.757051020 0.846223390 H10 H 0.609215420 0.577562360 0.865671670 H11 H 0.228369650 -0.021727610 0.781382580 H12 H 0.025413140 0.329520030 0.786070790 H13 H -0.023551580 0.164935550 0.768746690 H14 H 0.413230660 0.852387590 0.865472980 H15 H 0.039871800 -0.053007740 1.078106470 H16 H 0.318317430 -0.066978980 0.985652660 H17 H -0.101282160 0.184735740 1.040103270 H18 H 1.334841530 0.056281690 0.584049970 H19 H 1.123656640 0.000985560 0.678397780 H20 H 1.027599860 0.279984810 0.609403100 N1 N 0.428238050 0.771051340 0.861020610 N2 N 0.042026420 0.163235680 0.775511080 N3 N 1.219491130 0.091462890 0.611528020 N4 N 0.074530960 -0.005175500 1.048349640 O1 O 0.055412900 -0.019613630 0.763383870 O2 O 0.571512390 0.792535610 0.877618750 O3 O 1.333557820 0.188392890 0.535892590 O4 O -0.196297840 0.059271610 1.119561650 #END data_SH1_00914 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.2986 _cell_length_b 21.0242 _cell_length_c 16.3462 _cell_angle_alpha 90.0 _cell_angle_beta 64.4664 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.778409350 0.790050670 0.142493750 C2 C 0.760098030 0.851542050 0.197574460 C3 C 0.684991500 0.893312770 0.180479760 C4 C 0.657181610 0.950980460 0.222869160 C5 C 0.702709270 0.969622580 0.283966960 C6 C 0.778351210 0.927829080 0.301508470 C7 C 0.805001630 0.867585710 0.255154450 C8 C 0.705745320 0.801171160 0.092124610 C9 C 0.651703540 0.862467400 0.115914030 C10 C 0.582762230 0.882022190 0.078531360 C11 C 0.564543200 0.841597320 0.016011280 C12 C 0.618651930 0.779840910 -0.008253080 C13 C 0.690499440 0.761467540 0.033002460 C14 C 0.901191960 0.777565500 0.078916870 C15 C 0.935806960 0.716810070 0.099345990 C16 C 1.042669540 0.696228370 0.050532460 C17 C 1.119636400 0.735040760 -0.020575430 C18 C 1.085388410 0.796242730 -0.041525360 C19 C 0.971900920 0.815750840 0.011899150 C20 C 0.746599160 0.729927500 0.201382450 C21 C 0.841145650 0.687640580 0.174338160 C22 C 0.831050200 0.631017590 0.218184860 C23 C 0.726775640 0.613982620 0.290680660 C24 C 0.631253640 0.656301760 0.318272560 C25 C 0.646225680 0.715391410 0.269902650 C26 C 0.530645760 0.639348380 0.388578280 C27 C 0.514155340 0.580760750 0.437509340 C28 C 0.711859630 0.557297910 0.337413670 C29 C 1.160587510 0.833459820 -0.110535590 C30 C 1.273847660 0.814851580 -0.164421580 C31 C 1.228752080 0.716569830 -0.072143660 C32 C 0.821984430 0.946347470 0.360796740 C33 C 0.796440510 1.006104040 0.407541930 C34 C 0.677440190 1.027424130 0.328698260 C35 C 0.600430480 0.741055640 -0.068866930 C36 C 0.529233370 0.758521700 -0.110609620 C37 C 0.495640700 0.858972900 -0.023855510 H1 H 0.600954480 0.983221390 0.211189750 H2 H 0.861269090 0.835799250 0.267408160 H3 H 0.541177380 0.927837930 0.095280010 H4 H 0.731563060 0.715578460 0.015710370 H5 H 1.070748460 0.650789800 0.064532790 H6 H 0.944873750 0.861251990 -0.002750580 H7 H 0.900794450 0.598418720 0.199176690 H8 H 0.575900770 0.747544600 0.289537070 H9 H 1.261363490 0.671755860 -0.061225970 H10 H 1.135943490 0.879086220 -0.126681050 H11 H 0.459033830 0.670501950 0.409649360 H12 H 0.778465610 0.522963170 0.321415020 H13 H 0.602653970 0.500884150 0.439218710 H14 H 1.379133400 0.740137560 -0.176057690 H15 H 0.429415970 0.833103880 -0.111331750 H16 H 0.452020760 0.904096950 -0.009696660 H17 H 0.640295310 0.695002600 -0.087384270 H18 H 0.702526800 1.086160690 0.418281280 H19 H 0.621865270 1.061470930 0.319673800 H20 H 0.878353500 0.915597860 0.374331060 N1 N 1.299360270 0.754041610 -0.138632310 N2 N 0.612827070 0.542499440 0.405354100 N3 N 0.721494480 1.043732160 0.385808830 N4 N 0.480011340 0.819987740 -0.082443450 O1 O 0.429801960 0.560888480 0.500251900 O2 O 1.347138250 0.843556160 -0.226584930 O3 O 0.829705320 1.027379420 0.461011500 O4 O 0.507048000 0.728422430 -0.164658870 #END data_SH1_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 22.1362 _cell_length_b 14.299 _cell_length_c 26.3658 _cell_angle_alpha 90.0 _cell_angle_beta 62.7046 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279977550 0.803164160 0.799874380 C2 C 0.319191980 0.827637620 0.736282770 C3 C 0.361541560 0.750023870 0.704718260 C4 C 0.400988870 0.756970250 0.647059680 C5 C 0.400081640 0.841180080 0.618308710 C6 C 0.357582560 0.919584740 0.649796380 C7 C 0.316969610 0.908728680 0.710470640 C8 C 0.304458370 0.703295940 0.801249340 C9 C 0.352516390 0.673882970 0.744498700 C10 C 0.380810100 0.586752530 0.735991380 C11 C 0.362613020 0.525169790 0.783410740 C12 C 0.314279690 0.554292990 0.840650830 C13 C 0.285928970 0.646779840 0.847337500 C14 C 0.293622230 0.871161240 0.838440560 C15 C 0.230780420 0.912963510 0.879684970 C16 C 0.231332750 0.975992460 0.918403040 C17 C 0.294228340 1.000172900 0.917830530 C18 C 0.357676850 0.958378100 0.876446650 C19 C 0.354349260 0.892377830 0.836571850 C20 C 0.202633150 0.810575290 0.823514830 C21 C 0.175064810 0.875867340 0.870544170 C22 C 0.106775670 0.893065220 0.897967970 C23 C 0.062990740 0.846234820 0.879886610 C24 C 0.090373430 0.780427390 0.832587130 C25 C 0.162660590 0.764749890 0.805127000 C26 C 0.047521160 0.735456790 0.815412350 C27 C -0.024532320 0.750161310 0.842208690 C28 C -0.006483880 0.860995180 0.906082880 C29 C 0.418310120 0.982276610 0.876262990 C30 C 0.422631280 1.047809920 0.915598600 C31 C 0.297764010 1.063510690 0.956020830 C32 C 0.357086800 1.000828320 0.621537620 C33 C 0.397151240 1.012930340 0.561191110 C34 C 0.438974840 0.852045000 0.560039620 C35 C 0.297001490 0.494103580 0.886279810 C36 C 0.324679970 0.401823870 0.880462440 C37 C 0.389670410 0.436253580 0.777270760 H1 H 0.433239970 0.699685270 0.622373280 H2 H 0.284959580 0.966468500 0.734650020 H3 H 0.417028470 0.562978690 0.693793290 H4 H 0.249801760 0.669704160 0.889713900 H5 H 0.184835090 1.008384630 0.949817760 H6 H 0.401158420 0.860507080 0.805394820 H7 H 0.084802180 0.941784970 0.933405680 H8 H 0.183985640 0.715899550 0.769778590 H9 H 0.253037570 1.097978030 0.988285760 H10 H 0.465817490 0.951569800 0.845644180 H11 H 0.067381780 0.686349360 0.780255680 H12 H -0.031202990 0.908794680 0.941623020 H13 H -0.097294350 0.827225900 0.907604870 H14 H 0.359755370 1.131420890 0.982637600 H15 H 0.391707300 0.314787010 0.817746060 H16 H 0.426016410 0.408820190 0.736210370 H17 H 0.261080260 0.515091160 0.929055250 H18 H 0.465779450 0.939404670 0.491413430 H19 H 0.472078470 0.797269750 0.533264090 H20 H 0.325636760 1.059594440 0.644570130 N1 N 0.357639190 1.084952170 0.954507020 N2 N -0.046464190 0.815982710 0.888173870 N3 N 0.437126130 0.932058030 0.534108120 N4 N 0.371629120 0.379794400 0.822635720 O1 O -0.067055050 0.714696520 0.830809740 O2 O 0.472899820 1.074110980 0.919428080 O3 O 0.400801890 1.080925190 0.531848430 O4 O 0.313292220 0.343008140 0.917369870 #END data_SH1_00916 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2654 _cell_length_b 33.5028 _cell_length_c 13.3204 _cell_angle_alpha 90.0 _cell_angle_beta 38.8405 _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 0.734548780 0.100338620 0.890806730 C2 C 0.879211150 0.131425210 0.774209080 C3 C 0.893480260 0.155776600 0.853116230 C4 C 1.014865430 0.185480480 0.770632640 C5 C 1.127133480 0.192271620 0.606470960 C6 C 1.113532210 0.167880700 0.526259180 C7 C 0.983537200 0.136972330 0.618452340 C8 C 0.667742560 0.109540490 1.044706770 C9 C 0.763999130 0.142374240 1.018747830 C10 C 0.725406600 0.155517400 1.140909310 C11 C 0.589764150 0.136641620 1.293882880 C12 C 0.492327930 0.103579030 1.320894620 C13 C 0.538033180 0.090866890 1.188309820 C14 C 0.592976540 0.103144460 0.911578020 C15 C 0.577588840 0.065658470 0.869728570 C16 C 0.458552910 0.061602260 0.879690250 C17 C 0.349819510 0.094551600 0.931588400 C18 C 0.364565290 0.132370180 0.973915710 C19 C 0.492005730 0.135105560 0.961358290 C20 C 0.798308850 0.057244110 0.832689370 C21 C 0.703325300 0.037552480 0.821416590 C22 C 0.739648580 -0.001231000 0.771679150 C23 C 0.871692340 -0.022095510 0.731036280 C24 C 0.967825210 -0.002470710 0.742092780 C25 C 0.924587120 0.038406690 0.795149120 C26 C 1.095469200 -0.022948790 0.702424060 C27 C 1.140322830 -0.063629200 0.649385550 C28 C 0.913845930 -0.061360220 0.679984440 C29 C 0.258618360 0.164092720 1.024048900 C30 C 0.131078870 0.161937690 1.037282780 C31 C 0.227148000 0.092113650 0.943919890 C32 C 1.222887760 0.174710780 0.367240610 C33 C 1.353010390 0.205324320 0.273562030 C34 C 1.252252970 0.221912210 0.517265960 C35 C 0.361220020 0.085505630 1.469504930 C36 C 0.313880930 0.097739980 1.602860690 C37 C 0.545224630 0.148714730 1.421718530 H1 H 1.028213650 0.204186390 0.827140560 H2 H 0.971518730 0.118485700 0.560611970 H3 H 0.795762710 0.180120040 1.124505410 H4 H 0.466767210 0.066255720 1.206233230 H5 H 0.444432160 0.033765290 0.848937870 H6 H 0.504856480 0.163079080 0.992413090 H7 H 0.670184220 -0.016696610 0.762192200 H8 H 0.994915240 0.053522710 0.804141260 H9 H 0.207321470 0.065107000 0.914854960 H10 H 0.268536890 0.192368040 1.055842660 H11 H 1.167787860 -0.008619450 0.710231980 H12 H 0.848893710 -0.078272570 0.668239420 H13 H 1.068720480 -0.109011000 0.605205120 H14 H 0.037090010 0.121538500 1.001763130 H15 H 0.385275930 0.139452330 1.657289270 H16 H 0.610913260 0.173085390 1.412320190 H17 H 0.287907970 0.060875300 1.490873920 H18 H 1.447390570 0.249414960 0.298593490 H19 H 1.271448580 0.241469420 0.567343030 H20 H 1.213849700 0.156727650 0.306408560 N1 N 0.126589360 0.123589200 0.993095310 N2 N 1.038684550 -0.080254220 0.642508540 N3 N 1.356105460 0.227636270 0.363020680 N4 N 0.417044620 0.130409330 1.564314310 O1 O 1.249776160 -0.084583010 0.611401740 O2 O 0.031105810 0.187791590 1.079789550 O3 O 1.456083300 0.214039360 0.133372620 O4 O 0.201330190 0.084130540 1.738509930 #END data_SH1_00917 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 17.0446 _cell_length_b 14.8996 _cell_length_c 8.7224 _cell_angle_alpha 90.0 _cell_angle_beta 127.1689 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307106690 0.629890240 0.044261760 C2 C 0.228260700 0.639018980 -0.173727940 C3 C 0.154233190 0.703214430 -0.215017400 C4 C 0.076812080 0.721620860 -0.401305230 C5 C 0.069582840 0.677121700 -0.554387650 C6 C 0.143814250 0.612432900 -0.513929260 C7 C 0.223913880 0.595425060 -0.315254830 C8 C 0.270195110 0.695722210 0.123027270 C9 C 0.179914250 0.737940270 -0.033305140 C10 C 0.134226550 0.799254070 0.004923870 C11 C 0.176180730 0.821252480 0.199778180 C12 C 0.267028260 0.779031160 0.357864020 C13 C 0.312259830 0.714879660 0.309923660 C14 C 0.318655730 0.533633500 0.117543720 C15 C 0.418763930 0.503203290 0.214836270 C16 C 0.445258260 0.418867200 0.291609760 C17 C 0.373576460 0.361212090 0.275105760 C18 C 0.272682210 0.391383090 0.177394170 C19 C 0.248524070 0.480811330 0.098991440 C20 C 0.411316160 0.651186330 0.110162090 C21 C 0.475502470 0.575183700 0.210310280 C22 C 0.572102620 0.579782000 0.281488110 C23 C 0.609058000 0.659940590 0.256283440 C24 C 0.544892580 0.736704380 0.155646240 C25 C 0.443734430 0.728454800 0.083431680 C26 C 0.581427500 0.814013270 0.132002140 C27 C 0.681856780 0.823472410 0.202833320 C28 C 0.706144290 0.668284230 0.325292760 C29 C 0.203835880 0.335012440 0.162222320 C30 C 0.226491310 0.245812020 0.239303110 C31 C 0.396317700 0.275246340 0.350121070 C32 C 0.136107670 0.569704550 -0.663254080 C33 C 0.056943750 0.585751210 -0.861827650 C34 C -0.007173410 0.693162070 -0.745513800 C35 C 0.307042930 0.800821850 0.546055720 C36 C 0.263097510 0.864487330 0.596572290 C37 C 0.133087630 0.882807520 0.246774380 H1 H 0.020242710 0.769556490 -0.436144060 H2 H 0.279961870 0.547392890 -0.282347920 H3 H 0.066358200 0.831912070 -0.109901580 H4 H 0.380043340 0.682713860 0.425942550 H5 H 0.519959020 0.394403600 0.365375810 H6 H 0.173637810 0.504459240 0.025613040 H7 H 0.621828590 0.523636180 0.357245540 H8 H 0.394804400 0.785028080 0.008022260 H9 H 0.469605630 0.247292760 0.425151370 H10 H 0.128547470 0.356814760 0.089797060 H11 H 0.534292920 0.871529190 0.057319280 H12 H 0.759054560 0.614479670 0.401917380 H13 H 0.810128980 0.750010550 0.350491930 H14 H 0.344704170 0.159590050 0.387857500 H15 H 0.142112320 0.947382020 0.464457330 H16 H 0.065368450 0.917438890 0.138250950 H17 H 0.374631090 0.769785610 0.664771670 H18 H -0.068599070 0.662486100 -1.026194700 H19 H -0.065669000 0.740264330 -0.788785650 H20 H 0.190958820 0.521447030 -0.634714550 N1 N 0.327399100 0.222462330 0.332489830 N2 N 0.738910310 0.744491170 0.299486600 N3 N -0.012120890 0.650324170 -0.886611350 N4 N 0.174186370 0.902224650 0.431356070 O1 O 0.722064380 0.887965070 0.190578190 O2 O 0.172205240 0.190434090 0.234613010 O3 O 0.042588360 0.552265890 -1.004681180 O4 O 0.291519950 0.888843940 0.756345270 #END data_SH1_00918 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.6715 _cell_length_b 17.1871 _cell_length_c 12.9635 _cell_angle_alpha 90.0 _cell_angle_beta 53.0912 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093210130 0.771396940 0.436238740 C2 C 0.093729980 0.745216110 0.548355680 C3 C 0.127161230 0.782263380 0.539917940 C4 C 0.133269220 0.767020390 0.630684190 C5 C 0.106478930 0.714397410 0.733583920 C6 C 0.072765310 0.676895820 0.742704210 C7 C 0.067644630 0.694917390 0.644666970 C8 C 0.129912790 0.827343830 0.362885580 C9 C 0.149315550 0.832556900 0.426353500 C10 C 0.182795150 0.879456250 0.376806780 C11 C 0.198420200 0.923139570 0.262267800 C12 C 0.179051310 0.918184120 0.197863710 C13 C 0.143870240 0.867934990 0.253935270 C14 C 0.096679420 0.703692990 0.353126750 C15 C 0.061687620 0.703021530 0.350386820 C16 C 0.058597250 0.647220090 0.281577270 C17 C 0.090083280 0.589773870 0.212614430 C18 C 0.125392320 0.590088590 0.214921710 C19 C 0.127193270 0.650103330 0.288861260 C20 C 0.052510040 0.809330590 0.480621930 C21 C 0.034640340 0.767705370 0.428460400 C22 C -0.001870290 0.791823200 0.456119360 C23 C -0.022178410 0.858217730 0.536669700 C24 C -0.004377340 0.900402870 0.589512360 C25 C 0.034138400 0.872645410 0.557463100 C26 C -0.024301830 0.964626710 0.667434930 C27 C -0.062645390 0.993108000 0.700397510 C28 C -0.059180790 0.885167180 0.567820150 C29 C 0.155715900 0.534189700 0.147787070 C30 C 0.154455990 0.474016560 0.073696260 C31 C 0.088535650 0.531981200 0.141405330 C32 C 0.047001380 0.626019070 0.842744550 C33 C 0.051614320 0.607365310 0.941179230 C34 C 0.111235590 0.696844000 0.828045720 C35 C 0.194427420 0.960741270 0.086991260 C36 C 0.229402320 1.011045060 0.029771380 C37 C 0.232204020 0.971500870 0.207922130 H1 H 0.158153470 0.794089780 0.626523320 H2 H 0.042665350 0.667497930 0.649914060 H3 H 0.197925030 0.884394470 0.422642530 H4 H 0.129028680 0.863504210 0.207225040 H5 H 0.032626840 0.645437280 0.277971980 H6 H 0.153296200 0.651249860 0.291705800 H7 H -0.015935310 0.761569500 0.418149430 H8 H 0.047875200 0.903384210 0.595990630 H9 H 0.063379040 0.527351530 0.134327700 H10 H 0.182123730 0.533906950 0.148863730 H11 H -0.011317280 0.996436390 0.707260370 H12 H -0.074629150 0.857303670 0.532728070 H13 H -0.104705010 0.967105780 0.666171790 H14 H 0.117209150 0.436557370 0.025553160 H15 H 0.271006510 1.047198870 0.060958090 H16 H 0.248519830 0.978698600 0.249441840 H17 H 0.180240100 0.957470560 0.038307580 H18 H 0.089286240 0.634595520 0.992524200 H19 H 0.135506030 0.722102880 0.828787090 H20 H 0.021816440 0.597800130 0.850428860 N1 N 0.118595230 0.478681580 0.077458170 N2 N -0.077606560 0.947777120 0.643841900 N3 N 0.085574510 0.647114120 0.923747860 N4 N 0.246240790 1.011926840 0.100106920 O1 O -0.082908400 1.048775240 0.767782200 O2 O 0.179243550 0.421966520 0.011035710 O3 O 0.030906130 0.563665030 1.033381180 O4 O 0.245586440 1.051112710 -0.067148490 #END data_SH1_00919 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 25.1703 _cell_length_b 15.3687 _cell_length_c 23.5726 _cell_angle_alpha 90.0 _cell_angle_beta 145.7951 _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 0.223704250 0.774210440 0.758964750 C2 C 0.132764100 0.806486500 0.650184800 C3 C 0.153621430 0.876813780 0.629903200 C4 C 0.082374000 0.915307690 0.536999940 C5 C -0.012520640 0.885661900 0.460352110 C6 C -0.034047750 0.814909440 0.480215050 C7 C 0.043533240 0.776539360 0.579306230 C8 C 0.298709130 0.833616150 0.798627490 C9 C 0.255235750 0.893422470 0.720797230 C10 C 0.309539090 0.952434310 0.740198160 C11 C 0.409212240 0.954579240 0.837587360 C12 C 0.453460150 0.894586680 0.916293270 C13 C 0.393130400 0.833691460 0.892032730 C14 C 0.220595490 0.779583060 0.821160500 C15 C 0.236146030 0.694646090 0.859450640 C16 C 0.236220160 0.684640970 0.917096280 C17 C 0.220887880 0.758456070 0.939173160 C18 C 0.205194860 0.844144290 0.900899450 C19 C 0.205781420 0.851213870 0.840522630 C20 C 0.242726580 0.677144800 0.765861620 C21 C 0.249694240 0.631918850 0.825586210 C22 C 0.266505080 0.544407470 0.841388190 C23 C 0.277092810 0.498110310 0.798606370 C24 C 0.270171160 0.543194030 0.738414090 C25 C 0.252397820 0.635402170 0.724019800 C26 C 0.280524310 0.497735030 0.697312950 C27 C 0.298229470 0.405980250 0.710804860 C28 C 0.294166400 0.409540810 0.812148050 C29 C 0.190422980 0.915205640 0.922731070 C30 C 0.189583320 0.909444880 0.982667210 C31 C 0.220250890 0.752097200 0.997129930 C32 C -0.126196520 0.786702870 0.405455410 C33 C -0.204317470 0.824080890 0.306411160 C34 C -0.087349100 0.922248020 0.365025030 C35 C 0.550054870 0.897207010 1.010352730 C36 C 0.611229580 0.957335770 1.035897730 C37 C 0.467544160 1.012919400 0.861366620 H1 H 0.096174630 0.968244280 0.519855080 H2 H 0.028816340 0.723696040 0.595483710 H3 H 0.278612860 0.998054210 0.683040050 H4 H 0.424885870 0.788456100 0.949790070 H5 H 0.247726480 0.621546120 0.946757440 H6 H 0.194192150 0.914604960 0.811324740 H7 H 0.272048040 0.508923270 0.885954690 H8 H 0.247025390 0.670107020 0.679353700 H9 H 0.231338160 0.690845820 1.028700990 H10 H 0.178681280 0.979266490 0.894621100 H11 H 0.275497880 0.530667550 0.652393290 H12 H 0.300372090 0.370810310 0.855863230 H13 H 0.316296420 0.302768930 0.781300650 H14 H 0.205296950 0.817377500 1.059220780 H15 H 0.603281150 1.056439710 0.970373620 H16 H 0.440614000 1.059921030 0.807368340 H17 H 0.583691950 0.852844650 1.069461210 H18 H -0.230300080 0.920236400 0.224753280 H19 H -0.077790210 0.975211880 0.343665480 H20 H -0.142983510 0.734090210 0.419452260 N1 N 0.205654160 0.822635760 1.016710880 N2 N 0.303813700 0.367646430 0.771003770 N3 N -0.175923650 0.893058760 0.294370720 N4 N 0.561093360 1.013477360 0.953611250 O1 O 0.308530020 0.359316830 0.678391980 O2 O 0.177337340 0.967255540 1.006667110 O3 O -0.287968830 0.804684570 0.234927150 O4 O 0.696810080 0.965590920 1.115785930 #END data_SH1_00920 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 53.0387 _cell_length_b 20.0529 _cell_length_c 12.5335 _cell_angle_alpha 90.0 _cell_angle_beta 30.7482 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110794170 0.716326740 0.574554590 C2 C 0.061870730 0.679906350 0.733121800 C3 C 0.020810460 0.723790890 0.904070680 C4 C -0.026398610 0.701291270 1.063521320 C5 C -0.034849440 0.634333150 1.060075250 C6 C 0.006294610 0.589879020 0.888528760 C7 C 0.055311390 0.616003420 0.724366550 C8 C 0.093285020 0.785687910 0.673214950 C9 C 0.040046330 0.788565800 0.867381360 C10 C 0.016604930 0.846099620 0.981494000 C11 C 0.044988130 0.903170650 0.907775060 C12 C 0.098584290 0.900643080 0.712494020 C13 C 0.121493630 0.838852780 0.598154740 C14 C 0.143680220 0.681831760 0.537809870 C15 C 0.190947650 0.665407000 0.319643090 C16 C 0.226018770 0.634241820 0.252381450 C17 C 0.215672260 0.618079280 0.398683010 C18 C 0.168182260 0.634461290 0.618501540 C19 C 0.132496140 0.667277610 0.681394750 C20 C 0.144336500 0.717868520 0.354066590 C21 C 0.191348960 0.687471320 0.207131470 C22 C 0.226916530 0.683565390 0.000850170 C23 C 0.217336310 0.709635360 -0.068277920 C24 C 0.170107150 0.740300140 0.078707790 C25 C 0.133879710 0.743190150 0.294295460 C26 C 0.161206650 0.765385770 0.010122660 C27 C 0.196796240 0.762958550 -0.203754350 C28 C 0.251978050 0.707007570 -0.275135490 C29 C 0.158541030 0.618591650 0.758892600 C30 C 0.193583790 0.585937120 0.699244550 C31 C 0.249794550 0.586566410 0.339257470 C32 C -0.002298000 0.525119710 0.886726330 C33 C -0.050806900 0.498235920 1.048669740 C34 C -0.081841520 0.608941190 1.217283980 C35 C 0.125722890 0.956202500 0.642501800 C36 C 0.103583160 1.018116750 0.754121560 C37 C 0.023204420 0.962664100 1.016884860 H1 H -0.057873240 0.733254860 1.193710500 H2 H 0.086445620 0.583570100 0.595161420 H3 H -0.023337210 0.849553310 1.127822790 H4 H 0.161426580 0.836040270 0.452188810 H5 H 0.261808330 0.621365590 0.089365450 H6 H 0.096875250 0.679873190 0.844705010 H7 H 0.262529000 0.660977690 -0.112641040 H8 H 0.098447430 0.765889060 0.406137270 H9 H 0.286077930 0.572548630 0.178832360 H10 H 0.123315240 0.630569470 0.922835690 H11 H 0.126179480 0.788306720 0.118235700 H12 H 0.288113800 0.685056720 -0.395154220 H13 H 0.267550090 0.729776010 -0.487606820 H14 H 0.264276080 0.548870770 0.435346880 H15 H 0.034552860 1.058940680 1.024773210 H16 H -0.016466220 0.968993390 1.163706760 H17 H 0.165630110 0.954849430 0.497366930 H18 H -0.123252050 0.527564810 1.325832910 H19 H -0.114604410 0.638530820 1.350927480 H20 H 0.028062830 0.491625820 0.759784570 N1 N 0.239064400 0.571960460 0.480250610 N2 N 0.241962510 0.731920630 -0.335787780 N3 N -0.088705590 0.545745900 1.210014710 N4 N 0.050818260 1.015567450 0.943820100 O1 O 0.193089550 0.783326500 -0.281804350 O2 O 0.189210030 0.569570600 0.808577300 O3 O -0.062786280 0.442289320 1.063598420 O4 O 0.123639970 1.070049950 0.707930820 #END data_SH1_00921 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 19.7917 _cell_length_b 15.8792 _cell_length_c 23.1858 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912564110 0.489110740 0.655354700 C2 C 0.846711630 0.441726940 0.642600050 C3 C 0.816428560 0.412350020 0.695611360 C4 C 0.757130330 0.368386080 0.694125940 C5 C 0.725403300 0.351721590 0.640005760 C6 C 0.755585290 0.381094330 0.586474940 C7 C 0.818077220 0.427134390 0.590380740 C8 C 0.916648830 0.483650630 0.721305100 C9 C 0.859250910 0.438026010 0.743805410 C10 C 0.852861420 0.425789340 0.801866070 C11 C 0.903125670 0.458299240 0.840024120 C12 C 0.961033430 0.504281140 0.817689190 C13 C 0.965415840 0.515456060 0.756187480 C14 C 0.974256250 0.451243930 0.624863030 C15 C 1.006126270 0.513663630 0.588592170 C16 C 1.062272090 0.493116720 0.557351180 C17 C 1.089148020 0.409817020 0.560789440 C18 C 1.057343210 0.346664440 0.597206630 C19 C 0.998305890 0.371488560 0.629242750 C20 C 0.912625750 0.579824720 0.632639980 C21 C 0.968386390 0.592397370 0.593352540 C22 C 0.977901630 0.669131730 0.567990750 C23 C 0.932508460 0.736582290 0.580532010 C24 C 0.876275770 0.724395360 0.620030610 C25 C 0.868467690 0.642370120 0.645620800 C26 C 0.832603620 0.790138270 0.631873990 C27 C 0.839557020 0.872189990 0.606824710 C28 C 0.939731290 0.815513670 0.556089490 C29 C 1.083783400 0.266174930 0.600229480 C30 C 1.142480670 0.240303470 0.568669260 C31 C 1.145843840 0.385581570 0.530131150 C32 C 0.724445220 0.364606740 0.534291260 C33 C 0.662257370 0.318896200 0.529545070 C34 C 0.665377730 0.307532580 0.635965050 C35 C 1.009422490 0.535509840 0.855020940 C36 C 1.005926570 0.525015620 0.916339450 C37 C 0.899211310 0.447768830 0.899138000 H1 H 0.733354950 0.345632600 0.733327430 H2 H 0.841318380 0.449533670 0.550904320 H3 H 0.810232430 0.391741730 0.819854480 H4 H 1.008251220 0.549583090 0.738751650 H5 H 1.087149310 0.538841290 0.529785400 H6 H 0.973909980 0.325225480 0.656624550 H7 H 1.019390000 0.680200610 0.538330090 H8 H 0.826821380 0.632121500 0.675188410 H9 H 1.172727890 0.428519780 0.501969140 H10 H 1.060499400 0.218703280 0.627205510 H11 H 0.790590430 0.781733760 0.661207760 H12 H 0.980158980 0.830176850 0.526210520 H13 H 0.901932230 0.935424570 0.550554780 H14 H 1.211577160 0.289574270 0.511578920 H15 H 0.943960960 0.471018860 0.977260700 H16 H 0.857849950 0.414349100 0.919486730 H17 H 1.052717800 0.569821010 0.838843300 H18 H 0.592689670 0.260344270 0.581913780 H19 H 0.639392910 0.283334790 0.673619610 H20 H 0.746483860 0.386187250 0.494198670 N1 N 1.170029890 0.306779430 0.534190290 N2 N 0.896264220 0.877814610 0.568660120 N3 N 0.636655330 0.292761150 0.584468660 N4 N 0.947229510 0.479038550 0.934017660 O1 O 0.804369740 0.934538140 0.614016580 O2 O 1.170152350 0.171528280 0.567943050 O3 O 0.630358270 0.300716750 0.486176920 O4 O 1.045339840 0.549608070 0.953234660 #END data_SH1_00922 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 9.8281 _cell_length_b 8.9555 _cell_length_c 62.9666 _cell_angle_alpha 90.0 _cell_angle_beta 44.4284 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.789521120 0.995997350 0.600390800 C2 C 0.740603950 1.118065080 0.589616460 C3 C 0.583248950 1.070120910 0.593575600 C4 C 0.516301580 1.162361240 0.585385100 C5 C 0.602636920 1.305977020 0.572925070 C6 C 0.761058700 1.354992930 0.568875050 C7 C 0.826243240 1.253648980 0.577864200 C8 C 0.643307240 0.873240890 0.610923230 C9 C 0.523661950 0.920211090 0.606624310 C10 C 0.383088700 0.827231660 0.614557240 C11 C 0.355319110 0.683816170 0.627085940 C12 C 0.475191260 0.635782940 0.631478050 C13 C 0.621273650 0.737876930 0.622751090 C14 C 1.001650960 0.943927500 0.575641590 C15 C 1.095751800 0.964820090 0.585449790 C16 C 1.286200630 0.925557150 0.566759150 C17 C 1.391227620 0.863926410 0.537567100 C18 C 1.297469510 0.842565870 0.527542800 C19 C 1.096624000 0.885741590 0.548081590 C20 C 0.772520450 1.048797770 0.625382420 C21 C 0.955449490 1.029040940 0.615907400 C22 C 0.972550400 1.069132440 0.634848870 C23 C 0.808954320 1.130499550 0.663972270 C24 C 0.624379490 1.150707460 0.673663470 C25 C 0.613925800 1.106683760 0.652869750 C26 C 0.466848790 1.210260240 0.701914960 C27 C 0.474472600 1.254725780 0.722913080 C28 C 0.818061900 1.173014460 0.684047990 C29 C 1.400504480 0.782775410 0.499227410 C30 C 1.600433630 0.739165920 0.478477620 C31 C 1.584162640 0.822218120 0.517735390 C32 C 0.843663110 1.494296900 0.556783600 C33 C 0.780768350 1.596666170 0.547706370 C34 C 0.540689650 1.403831790 0.564245870 C35 C 0.447082900 0.496663270 0.643632540 C36 C 0.302474250 0.393553020 0.652449880 C37 C 0.215270680 0.585234170 0.635510460 H1 H 0.398300700 1.128994150 0.588127010 H2 H 0.944233640 1.288310570 0.575011550 H3 H 0.291301000 0.859857880 0.611558570 H4 H 0.712042890 0.703961530 0.625860160 H5 H 1.360230280 0.940124150 0.573587920 H6 H 1.024311770 0.870638760 0.540991400 H7 H 1.108333880 1.055431880 0.628271470 H8 H 0.477438830 1.120921900 0.659711760 H9 H 1.665370770 0.834173560 0.523331910 H10 H 1.332086000 0.766406220 0.491548520 H11 H 0.328818410 1.225769290 0.709348390 H12 H 0.949656450 1.161935260 0.678706100 H13 H 0.669850660 1.261316420 0.725862200 H14 H 1.820687390 0.734279730 0.476026560 H15 H 0.089420710 0.379505130 0.653347790 H16 H 0.119589860 0.611770580 0.633035570 H17 H 0.535512860 0.459829190 0.646995110 H18 H 0.578283160 1.609226110 0.546289380 H19 H 0.423609640 1.376538490 0.566457300 H20 H 0.961640410 1.531864680 0.553675240 N1 N 1.679393580 0.764510430 0.490407670 N2 N 0.661865970 1.230463390 0.711303060 N3 N 0.624584560 1.538267770 0.552584710 N4 N 0.192338000 0.451009820 0.647244290 O1 O 0.345784320 1.308181130 0.748259640 O2 O 1.705393770 0.685639330 0.453101170 O3 O 0.842272580 1.721535060 0.536850650 O4 O 0.264724120 0.268768400 0.663329680 #END data_SH1_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 39.1904 _cell_length_b 8.2458 _cell_length_c 23.8992 _cell_angle_alpha 90.0 _cell_angle_beta 98.176 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126559620 0.291280690 0.045792750 C2 C 0.126123200 0.356168490 0.105829140 C3 C 0.159338010 0.332271530 0.139657440 C4 C 0.164620090 0.381564900 0.194778620 C5 C 0.137180760 0.456592080 0.218644070 C6 C 0.103681700 0.481050060 0.184853080 C7 C 0.099443860 0.426977970 0.127005510 C8 C 0.163567740 0.227781930 0.048953680 C9 C 0.182267300 0.253666070 0.104829790 C10 C 0.215879790 0.205843370 0.116918290 C11 C 0.232344380 0.130380600 0.074093460 C12 C 0.213685990 0.103932030 0.017760070 C13 C 0.178327390 0.156504810 0.007184340 C14 C 0.099147150 0.161001070 0.028538160 C15 C 0.076717490 0.210304180 -0.021858670 C16 C 0.050361580 0.111535470 -0.044603710 C17 C 0.045158140 -0.040238210 -0.018317770 C18 C 0.067631670 -0.090668360 0.032411640 C19 C 0.095015580 0.017771560 0.054698830 C20 C 0.117396260 0.420207560 -0.000144150 C21 C 0.087891230 0.369028080 -0.039420780 C22 C 0.075339820 0.466376660 -0.083865050 C23 C 0.091525110 0.618533750 -0.091200290 C24 C 0.121231310 0.670845180 -0.051840140 C25 C 0.133457920 0.563848790 -0.005725920 C26 C 0.136711670 0.818449240 -0.059327630 C27 C 0.124911510 0.926546650 -0.104951000 C28 C 0.079903450 0.721859000 -0.135403780 C29 C 0.062368600 -0.237909450 0.057533060 C30 C 0.035258710 -0.347412910 0.035976270 C31 C 0.018904890 -0.144946460 -0.039520350 C32 C 0.077280370 0.553822170 0.208381210 C33 C 0.081009630 0.608409060 0.265859120 C34 C 0.141087170 0.508789950 0.274179670 C35 C 0.229875690 0.030750000 -0.023408280 C36 C 0.265038600 -0.022375930 -0.013676790 C37 C 0.266298920 0.079594300 0.083986420 H1 H 0.189324850 0.365008750 0.221082470 H2 H 0.074638590 0.444226980 0.101166550 H3 H 0.230492990 0.223903830 0.158550970 H4 H 0.164006350 0.137769390 -0.034580860 H5 H 0.033153550 0.145757780 -0.082425190 H6 H 0.112030300 -0.017807660 0.092508420 H7 H 0.053213860 0.430735140 -0.113956000 H8 H 0.155586790 0.600845120 0.024043630 H9 H 0.000965680 -0.117178200 -0.077116230 H10 H 0.078949250 -0.276594210 0.095298350 H11 H 0.158834560 0.858530500 -0.030275050 H12 H 0.057948570 0.692648130 -0.166687630 H13 H 0.086938460 0.939244500 -0.173767960 H14 H -0.004686150 -0.362931710 -0.029740710 H15 H 0.306014940 -0.027890360 0.050526060 H16 H 0.282120280 0.094461100 0.124692650 H17 H 0.216221380 0.010499100 -0.065471190 H18 H 0.117917370 0.616850460 0.336243440 H19 H 0.165142260 0.495433740 0.302378970 H20 H 0.052249470 0.572602370 0.183599510 N1 N 0.014611780 -0.286993920 -0.013922260 N2 N 0.095626370 0.864314400 -0.141270710 N3 N 0.114826350 0.578985810 0.295524430 N4 N 0.281135280 0.008951620 0.042904170 O1 O 0.136436530 1.058814720 -0.115729290 O2 O 0.028179690 -0.479503320 0.054442460 O3 O 0.059690340 0.673760410 0.291021480 O4 O 0.281907300 -0.087914270 -0.046519600 #END data_SH1_00924 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 41.2063 _cell_length_b 8.6005 _cell_length_c 24.4836 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.130311990 0.554796130 0.767770570 C2 C 0.104587610 0.680687010 0.777467420 C3 C 0.082077640 0.631541080 0.819290430 C4 C 0.057096960 0.726720970 0.834366100 C5 C 0.053399810 0.874589730 0.808587750 C6 C 0.075962410 0.924838590 0.766463460 C7 C 0.101867420 0.820279540 0.752063690 C8 C 0.120086720 0.428526690 0.808519120 C9 C 0.091569460 0.477139500 0.838307070 C10 C 0.078317490 0.381550050 0.876879770 C11 C 0.092798420 0.233787780 0.887516940 C12 C 0.121502420 0.184078930 0.857695940 C13 C 0.134520260 0.289052410 0.817478880 C14 C 0.131452500 0.497280980 0.708507920 C15 C 0.163489790 0.520007140 0.685893890 C16 C 0.169866810 0.476577520 0.633312030 C17 C 0.144737750 0.408788190 0.600976160 C18 C 0.112435190 0.385548830 0.623463380 C19 C 0.106965680 0.433288630 0.679061920 C20 C 0.165121430 0.612733440 0.776588080 C21 C 0.184106180 0.590707970 0.727581040 C22 C 0.215956580 0.634639430 0.726505060 C23 C 0.230301490 0.702256360 0.773983430 C24 C 0.211344570 0.724779920 0.823454570 C25 C 0.177896710 0.676524640 0.822483320 C26 C 0.225472840 0.790394170 0.869209250 C27 C 0.258714670 0.839138750 0.870948750 C28 C 0.262414710 0.748859040 0.775175950 C29 C 0.088272700 0.319782130 0.591798000 C30 C 0.093254990 0.271567650 0.536399160 C31 C 0.149837370 0.362674040 0.547549540 C32 C 0.072160180 1.068269330 0.741752660 C33 C 0.046535280 1.173881020 0.755535600 C34 C 0.028568460 0.975547090 0.822234910 C35 C 0.135337800 0.040744990 0.868317570 C36 C 0.122729620 -0.065278500 0.908178110 C37 C 0.080408960 0.132423190 0.926089120 H1 H 0.039862510 0.692531890 0.865666800 H2 H 0.118927100 0.855803130 0.720734980 H3 H 0.056906890 0.415332120 0.899814380 H4 H 0.155917420 0.253943290 0.794838370 H5 H 0.193724620 0.492405940 0.615364520 H6 H 0.083024450 0.416868420 0.696518750 H7 H 0.230739660 0.619348070 0.690208960 H8 H 0.163386810 0.692408080 0.859008380 H9 H 0.173135050 0.375625370 0.527526890 H10 H 0.064148580 0.301967040 0.608143460 H11 H 0.211578540 0.807673100 0.906238060 H12 H 0.278308020 0.736449740 0.740182040 H13 H 0.298815340 0.845979230 0.820916770 H14 H 0.129700630 0.265778690 0.478976680 H15 H 0.085290810 -0.079395510 0.963577000 H16 H 0.059105840 0.159935000 0.950176030 H17 H 0.156703890 0.002631900 0.846352300 H18 H 0.007412030 1.187169230 0.807561450 H19 H 0.010674380 0.947616390 0.853151170 H20 H 0.088818650 1.106788060 0.710357050 N1 N 0.125749960 0.299206340 0.518077970 N2 N 0.275274920 0.812163440 0.820409100 N3 N 0.025672620 1.113958690 0.797308360 N4 N 0.094531640 -0.005874180 0.935255140 O1 O 0.273695930 0.898009590 0.908727010 O2 O 0.073901460 0.212663760 0.504754920 O3 O 0.040813960 1.302470600 0.736626730 O4 O 0.132819060 -0.193822190 0.920945010 #END data_SH1_00925 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.0282 _cell_length_b 28.0282 _cell_length_c 18.9531 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145461410 0.372746990 0.382064780 C2 C 0.153907940 0.322756590 0.351616080 C3 C 0.155054080 0.287785080 0.407596930 C4 C 0.162198860 0.240733270 0.392065140 C5 C 0.168508530 0.226408540 0.320370890 C6 C 0.167396460 0.261406000 0.263748910 C7 C 0.159752920 0.310517850 0.282898710 C8 C 0.141908660 0.362585710 0.461404280 C9 C 0.147703380 0.312173200 0.474823480 C10 C 0.145764150 0.295254630 0.542353120 C11 C 0.137992590 0.327628040 0.599378170 C12 C 0.132129900 0.378413800 0.586273970 C13 C 0.134474150 0.394427510 0.514188590 C14 C 0.185028140 0.408344930 0.363271620 C15 C 0.165267880 0.448882540 0.326344480 C16 C 0.194454710 0.485040840 0.304611640 C17 C 0.244449060 0.482501350 0.318605990 C18 C 0.264590310 0.441813260 0.355749410 C19 C 0.232322800 0.404663880 0.377523130 C20 C 0.100996690 0.397294510 0.351950760 C21 C 0.113812720 0.442115250 0.319409950 C22 C 0.079423170 0.469912370 0.289105850 C23 C 0.030896000 0.454411900 0.289806620 C24 C 0.017729940 0.409344360 0.322461610 C25 C 0.055293840 0.381384270 0.353666430 C26 C -0.029372920 0.394662810 0.322842200 C27 C -0.067239990 0.421996250 0.292055770 C28 C -0.005349320 0.481102450 0.259919610 C29 C 0.313057710 0.439708290 0.369038930 C30 C 0.345723790 0.476323250 0.347778080 C31 C 0.275630000 0.518068950 0.297836890 C32 C 0.173551560 0.247153450 0.194493090 C33 C 0.181200590 0.198454300 0.174415150 C34 C 0.175865540 0.179293070 0.301633390 C35 C 0.124616040 0.409459880 0.641881210 C36 C 0.122176090 0.394190720 0.713954720 C37 C 0.135709610 0.312471450 0.668734370 H1 H 0.163211720 0.213768850 0.433141950 H2 H 0.158812350 0.337113470 0.241370800 H3 H 0.150007340 0.257554090 0.553837980 H4 H 0.130182230 0.432179700 0.503408560 H5 H 0.180501330 0.515874280 0.276777930 H6 H 0.246704860 0.374043690 0.405282720 H7 H 0.088118260 0.503724100 0.264324880 H8 H 0.046141650 0.347675080 0.378267150 H9 H 0.263725270 0.549639270 0.269915760 H10 H 0.328409500 0.409585460 0.396648830 H11 H -0.039553110 0.361181010 0.347005330 H12 H 0.001222910 0.515098310 0.234477570 H13 H -0.077013090 0.485420200 0.239311610 H14 H 0.345081250 0.540960840 0.296299260 H15 H 0.126739390 0.332306460 0.771982800 H16 H 0.139697940 0.275300150 0.683319480 H17 H 0.120208760 0.447324160 0.632703350 H18 H 0.187066920 0.132240630 0.220512380 H19 H 0.177213170 0.150879410 0.340358480 H20 H 0.172784540 0.272913570 0.151953690 N1 N 0.322502940 0.514745650 0.311710120 N2 N -0.050694430 0.465643600 0.261337100 N3 N 0.181697870 0.166832340 0.233755600 N4 N 0.128353410 0.343720680 0.721340800 O1 O -0.109789720 0.412701240 0.289244890 O2 O 0.388868340 0.478301130 0.356529430 O3 O 0.187031460 0.181803550 0.115461250 O4 O 0.115758140 0.418155780 0.766959650 #END data_SH1_00926 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0992 _cell_length_b 19.6714 _cell_length_c 20.0615 _cell_angle_alpha 90.0 _cell_angle_beta 45.8722 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658468920 0.254702030 0.373237100 C2 C 0.759332520 0.288412160 0.305229920 C3 C 0.807968300 0.274449390 0.210582330 C4 C 0.899182770 0.299796590 0.138576660 C5 C 0.945958950 0.340039040 0.157442490 C6 C 0.897454960 0.354305620 0.252525800 C7 C 0.801408100 0.326426440 0.325895200 C8 C 0.654707930 0.220000890 0.307318080 C9 C 0.743900830 0.232562730 0.211860670 C10 C 0.755953960 0.206158700 0.141435770 C11 C 0.680048810 0.166206430 0.162753590 C12 C 0.590078480 0.153349810 0.258665310 C13 C 0.580992980 0.182303930 0.330297710 C14 C 0.644932770 0.205154020 0.440506250 C15 C 0.562472480 0.225284230 0.535439240 C16 C 0.537344030 0.187955790 0.606883820 C17 C 0.592942050 0.129108990 0.587147910 C18 C 0.676025430 0.108537690 0.491772170 C19 C 0.699485380 0.149587600 0.419019510 C20 C 0.574912050 0.305257660 0.439894150 C21 C 0.519598340 0.286582630 0.535064600 C22 C 0.441496220 0.324994140 0.606048710 C23 C 0.415012460 0.383526450 0.585599170 C24 C 0.470341230 0.402633320 0.489982530 C25 C 0.551973830 0.360479570 0.417734820 C26 C 0.444080250 0.459424650 0.470941930 C27 C 0.363094240 0.501989740 0.541898320 C28 C 0.336687480 0.424226810 0.654679800 C29 C 0.729377900 0.051456630 0.473422010 C30 C 0.707149360 0.009982140 0.544888460 C31 C 0.570776330 0.089462770 0.656716230 C32 C 0.943411820 0.393330660 0.270030680 C33 C 1.038963400 0.421501920 0.197940810 C34 C 1.038207170 0.366961130 0.087278320 C35 C 0.517019830 0.114592970 0.278549120 C36 C 0.524736680 0.085361370 0.208212860 C37 C 0.688333560 0.138247850 0.094266770 H1 H 0.937275470 0.290043890 0.066870480 H2 H 0.764119440 0.336542030 0.397238110 H3 H 0.822243760 0.214849830 0.069166100 H4 H 0.514409520 0.173249280 0.402227300 H5 H 0.475738130 0.201997990 0.678789320 H6 H 0.761210020 0.135026310 0.347467400 H7 H 0.398762350 0.312055260 0.678118150 H8 H 0.594075690 0.373944320 0.346014050 H9 H 0.510160600 0.101023200 0.729662120 H10 H 0.791341850 0.035703510 0.402683850 H11 H 0.484773170 0.474091480 0.400019660 H12 H 0.291477450 0.413784070 0.727759300 H13 H 0.255956730 0.508531830 0.684469430 H14 H 0.607590400 0.005621220 0.687526490 H15 H 0.622448770 0.080581760 0.065720680 H16 H 0.752773730 0.145226500 0.021024290 H17 H 0.449773030 0.104719500 0.349697150 H18 H 1.148046050 0.424158230 0.055219920 H19 H 1.079639960 0.358900040 0.014495510 H20 H 0.907953060 0.404252340 0.340542890 N1 N 0.624343910 0.034362340 0.636132950 N2 N 0.313434240 0.479004440 0.633429850 N3 N 1.080464850 0.404641090 0.107046540 N4 N 0.615750820 0.100872580 0.116330190 O1 O 0.333302690 0.552979610 0.533444740 O2 O 0.748753880 -0.041124000 0.537054910 O3 O 1.086417010 0.456434350 0.205019170 O4 O 0.465485130 0.050543240 0.217420990 #END data_SH1_00927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8755 _cell_length_b 12.1846 _cell_length_c 23.792 _cell_angle_alpha 90.0 _cell_angle_beta 72.9294 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775639490 0.074227150 0.855383100 C2 C 0.840003360 0.051539860 0.791196950 C3 C 0.954974090 0.065350730 0.782945730 C4 C 1.027434970 0.049046790 0.728756450 C5 C 0.988887570 0.018379000 0.680496560 C6 C 0.873288950 0.004323290 0.688470470 C7 C 0.800314810 0.022459140 0.746427880 C8 C 0.866130300 0.102468070 0.882898020 C9 C 0.970973330 0.096528580 0.839098070 C10 C 1.063200910 0.118742690 0.854288970 C11 C 1.055284000 0.147758160 0.913549470 C12 C 0.950039710 0.153901740 0.957870010 C13 C 0.855352560 0.129750180 0.939615630 C14 C 0.691200740 0.165884990 0.862177980 C15 C 0.584004810 0.125309430 0.892649900 C16 C 0.496355340 0.193800270 0.903407140 C17 C 0.511377070 0.305378010 0.884398200 C18 C 0.619028250 0.346794990 0.853707740 C19 C 0.708684020 0.271322170 0.843451780 C20 C 0.705220430 -0.023004780 0.885248290 C21 C 0.592588760 0.009644530 0.906774820 C22 C 0.515541990 -0.064778010 0.934983200 C23 C 0.546991680 -0.174674600 0.943008830 C24 C 0.660197630 -0.208127660 0.921462680 C25 C 0.738212370 -0.126615170 0.892051130 C26 C 0.689782460 -0.314771650 0.929459380 C27 C 0.613315150 -0.397021450 0.958610390 C28 C 0.472447590 -0.253354790 0.971217850 C29 C 0.632682370 0.454999820 0.835489370 C30 C 0.544456940 0.531312730 0.845292070 C31 C 0.425595520 0.378284360 0.894120570 C32 C 0.836815480 -0.025381110 0.641436500 C33 C 0.908190610 -0.043777340 0.583448430 C34 C 1.058563880 0.000843140 0.624720730 C35 C 0.943280480 0.182072050 1.015139140 C36 C 1.036587800 0.206385770 1.034128130 C37 C 1.145924790 0.171062080 0.931359800 H1 H 1.114193470 0.058895230 0.721404580 H2 H 0.713826410 0.012347940 0.753200640 H3 H 1.142918680 0.114855490 0.822221430 H4 H 0.776177650 0.133922610 0.972068160 H5 H 0.415000220 0.165343200 0.926204980 H6 H 0.789559240 0.300753050 0.820624120 H7 H 0.430409690 -0.042324070 0.951563650 H8 H 0.823013810 -0.150076720 0.875695320 H9 H 0.342708320 0.354478060 0.916630940 H10 H 0.712460550 0.486650370 0.812616210 H11 H 0.773816680 -0.340517410 0.913591410 H12 H 0.386476360 -0.235635050 0.988646960 H13 H 0.449170540 -0.413239160 0.998855030 H14 H 0.378796940 0.535643680 0.883057800 H15 H 1.202897850 0.215078250 1.000063920 H16 H 1.227475040 0.168494140 0.901286580 H17 H 0.865349630 0.186880500 1.048463920 H18 H 1.071663520 -0.040621850 0.539418300 H19 H 1.145858740 0.009468340 0.614811720 H20 H 0.750947880 -0.036061560 0.646897480 N1 N 0.442096870 0.482813850 0.875753100 N2 N 0.504321390 -0.356137950 0.978145990 N3 N 1.020042920 -0.027942930 0.580124420 N4 N 1.136076150 0.198123330 0.987408230 O1 O 0.629874930 -0.493005120 0.968136320 O2 O 0.546728250 0.627967400 0.831302450 O3 O 0.885450900 -0.070061950 0.538915780 O4 O 1.040493580 0.232009920 1.083114510 #END data_SH1_00928 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 29.1273 _cell_length_b 29.1273 _cell_length_c 14.7992 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.469618420 0.524115090 -0.252753510 C2 C 0.454446250 0.476845640 -0.287294880 C3 C 0.434655410 0.480852480 -0.376469720 C4 C 0.418812960 0.442659150 -0.420020690 C5 C 0.421935050 0.398905320 -0.376941370 C6 C 0.441813580 0.394607880 -0.287197440 C7 C 0.458005130 0.435882940 -0.244214700 C8 C 0.456377030 0.555538130 -0.331721990 C9 C 0.435840420 0.529037980 -0.403676590 C10 C 0.421463940 0.550380430 -0.480843400 C11 C 0.426861520 0.598889220 -0.489859610 C12 C 0.447500560 0.625784340 -0.417720490 C13 C 0.462073190 0.601665040 -0.337806330 C14 C 0.446858420 0.537717680 -0.163218220 C15 C 0.481357920 0.546736560 -0.095352250 C16 C 0.468496960 0.559450810 -0.010188310 C17 C 0.420888370 0.563754560 0.011204170 C18 C 0.385973100 0.554735580 -0.056756260 C19 C 0.401313910 0.541441060 -0.145447370 C20 C 0.520797000 0.526347090 -0.228777010 C21 C 0.526633120 0.539772320 -0.135495100 C22 C 0.569713390 0.543880460 -0.099927480 C23 C 0.608795350 0.534839760 -0.155388670 C24 C 0.603187270 0.521313610 -0.249332720 C25 C 0.557081570 0.517483430 -0.283553980 C26 C 0.641268360 0.512631890 -0.302454980 C27 C 0.687409240 0.516258680 -0.269597690 C28 C 0.653169480 0.538454310 -0.122919780 C29 C 0.339959130 0.559007580 -0.035332890 C30 C 0.324036010 0.572193620 0.052541760 C31 C 0.405931390 0.576515870 0.096263110 C32 C 0.444668630 0.352070950 -0.246078800 C33 C 0.428740140 0.310620210 -0.287782330 C34 C 0.406443730 0.359132390 -0.417867720 C35 C 0.452571330 0.672745780 -0.427144190 C36 C 0.438278650 0.697345810 -0.506151430 C37 C 0.412930000 0.622259140 -0.566442420 H1 H 0.403800730 0.444747530 -0.487022320 H2 H 0.472935860 0.433337240 -0.177280240 H3 H 0.405934610 0.531257910 -0.535874020 H4 H 0.477536910 0.621159430 -0.283305410 H5 H 0.493735030 0.566416090 0.042001080 H6 H 0.375762160 0.534572830 -0.196993660 H7 H 0.575022970 0.553911060 -0.030069710 H8 H 0.552236880 0.507440100 -0.353462730 H9 H 0.429550950 0.583888870 0.150947050 H10 H 0.313698510 0.552377260 -0.085419270 H11 H 0.637473980 0.502542430 -0.372456920 H12 H 0.660531960 0.548319870 -0.053818060 H13 H 0.721683890 0.532464140 -0.152268630 H14 H 0.350274010 0.589659890 0.176982890 H15 H 0.408124510 0.684750790 -0.629429100 H16 H 0.397226290 0.604969630 -0.623440050 H17 H 0.467888610 0.693082040 -0.373857550 H18 H 0.398376740 0.289472850 -0.406234160 H19 H 0.391166670 0.359145710 -0.484635380 H20 H 0.459404210 0.348494080 -0.179297840 N1 N 0.360920700 0.580297420 0.114497310 N2 N 0.689304040 0.529736620 -0.176616890 N3 N 0.409810650 0.318427300 -0.375753800 N4 N 0.418433960 0.667913740 -0.573097730 O1 O 0.723383730 0.509490040 -0.309922670 O2 O 0.284606800 0.577031360 0.079063960 O3 O 0.429474600 0.271458650 -0.258218950 O4 O 0.440992810 0.738432260 -0.521903360 #END data_SH1_00929 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 40.7878 _cell_length_b 8.7467 _cell_length_c 24.3782 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872326460 0.792200410 0.277060240 C2 C 0.897921810 0.917180010 0.266413540 C3 C 0.920639330 0.868607150 0.224411110 C4 C 0.945549200 0.963135240 0.208523840 C5 C 0.948966800 1.109757160 0.233634820 C6 C 0.926194130 1.159422980 0.275934890 C7 C 0.900374310 1.055589910 0.291200240 C8 C 0.882855140 0.667085580 0.236655440 C9 C 0.911412280 0.715470340 0.206186560 C10 C 0.924920570 0.620791630 0.167780920 C11 C 0.910666940 0.474203660 0.157993000 C12 C 0.881924370 0.424731110 0.188502580 C13 C 0.868632520 0.528715030 0.228510270 C14 C 0.871560830 0.737938250 0.336870630 C15 C 0.839220470 0.759182480 0.359819520 C16 C 0.833100270 0.718176530 0.412908640 C17 C 0.858797400 0.654381290 0.445440840 C18 C 0.891407630 0.632654090 0.422618920 C19 C 0.896587560 0.677721140 0.366488980 C20 C 0.836967660 0.846640600 0.268300880 C21 C 0.818038130 0.825749950 0.317832550 C22 C 0.785745270 0.866997950 0.319045340 C23 C 0.770884740 0.930694390 0.271189080 C24 C 0.789783000 0.952054560 0.221189200 C25 C 0.823709430 0.906736560 0.222036150 C26 C 0.775153430 1.013864070 0.175071440 C27 C 0.741430840 1.059645440 0.173448300 C28 C 0.738310270 0.974462060 0.270113450 C29 C 0.916120150 0.570760470 0.454478390 C30 C 0.911432970 0.525249200 0.510404780 C31 C 0.853978310 0.610849250 0.499377560 C32 C 0.929726260 1.301646090 0.299994730 C33 C 0.955262500 1.406521020 0.285346660 C34 C 0.973714990 1.210012420 0.219154970 C35 C 0.868310480 0.282537450 0.178701130 C36 C 0.881192810 0.177509900 0.139061210 C37 C 0.923320160 0.373793770 0.119626090 H1 H 0.962935650 0.929355380 0.177071690 H2 H 0.883160750 1.090693730 0.322671930 H3 H 0.946366560 0.654425760 0.144346170 H4 H 0.847202690 0.493765420 0.251656120 H5 H 0.809024040 0.732963830 0.431115630 H6 H 0.920751570 0.662376710 0.348776770 H7 H 0.770992880 0.852484810 0.355732880 H8 H 0.838183320 0.921805670 0.185118750 H9 H 0.830483850 0.622925340 0.519676560 H10 H 0.940477050 0.554100260 0.437887140 H11 H 0.788999670 1.030246750 0.137648010 H12 H 0.722423360 0.962661450 0.305491220 H13 H 0.701093960 1.065858430 0.224098200 H14 H 0.874851730 0.519567130 0.568498810 H15 H 0.918840860 0.163764680 0.083087290 H16 H 0.944670810 0.401211240 0.095066550 H17 H 0.846917910 0.244609810 0.201183520 H18 H 0.994547980 1.419956440 0.232605190 H19 H 0.991751680 1.182441450 0.188050520 H20 H 0.912909850 1.339722050 0.331514310 N1 N 0.878600200 0.551124060 0.529023380 N2 N 0.724970120 1.034100430 0.224516950 N3 N 0.976346450 1.347253380 0.243466390 N4 N 0.909407460 0.236591390 0.111264510 O1 O 0.725988860 1.115088950 0.135383420 O2 O 0.931268400 0.469802070 0.542261850 O3 O 0.960752810 1.534043170 0.303632830 O4 O 0.871313240 0.050004580 0.126990710 #END data_SH1_00930 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.2482 _cell_length_b 13.3912 _cell_length_c 35.6579 _cell_angle_alpha 90.0 _cell_angle_beta 155.1438 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.510312650 0.788868120 0.878854320 C2 C 0.696366340 0.792879740 0.931742060 C3 C 0.678571180 0.869287230 0.895979980 C4 C 0.828553160 0.885559550 0.933396100 C5 C 1.002409230 0.826726530 1.007828040 C6 C 1.021367560 0.749694220 1.044183140 C7 C 0.859199370 0.735514490 1.002367450 C8 C 0.384389240 0.871136900 0.809078260 C9 C 0.487542830 0.917211320 0.820872680 C10 C 0.401500930 0.992698110 0.765491750 C11 C 0.209594760 1.025633720 0.696120320 C12 C 0.104883700 0.979612130 0.683848020 C13 C 0.201954460 0.900376460 0.743951430 C14 C 0.411158760 0.686109130 0.837708620 C15 C 0.395373410 0.647964540 0.868963610 C16 C 0.311162460 0.556969570 0.840437690 C17 C 0.239086840 0.500031230 0.779722210 C18 C 0.254458860 0.537947830 0.747974960 C19 C 0.344412360 0.634204830 0.780039670 C20 C 0.549389700 0.805343830 0.936912640 C21 C 0.480023460 0.720974360 0.929712290 C22 C 0.500408930 0.720185050 0.976248510 C23 C 0.590454590 0.803028300 1.031867120 C24 C 0.660617700 0.888204060 1.039441970 C25 C 0.635636460 0.885390100 0.989039540 C26 C 0.747633770 0.968048260 1.093505520 C27 C 0.773784250 0.972186770 1.144164900 C28 C 0.614894130 0.806179970 1.080453780 C29 C 0.184172860 0.482206170 0.689173340 C30 C 0.094234430 0.386277940 0.656537230 C31 C 0.152515640 0.407530590 0.748667780 C32 C 1.190365500 0.693128450 1.116279300 C33 C 1.353253290 0.706148130 1.158766450 C34 C 1.158684640 0.839978890 1.048287110 C35 C -0.080911610 1.012079820 0.616458530 C36 C -0.179863920 1.090810510 0.556004220 C37 C 0.115552480 1.101696050 0.638165650 H1 H 0.818826630 0.942484740 0.907786170 H2 H 0.870736140 0.678408880 1.028584600 H3 H 0.475869550 1.028536290 0.772948410 H4 H 0.126102910 0.865173330 0.735804680 H5 H 0.297551260 0.526642610 0.862917630 H6 H 0.357157090 0.663676610 0.757089740 H7 H 0.449538460 0.657722840 0.971989170 H8 H 0.687055980 0.948260460 0.993857880 H9 H 0.134995460 0.373586340 0.768807170 H10 H 0.194881780 0.509746120 0.665133090 H11 H 0.800360300 1.031811440 1.099615180 H12 H 0.567011040 0.746012980 1.078792800 H13 H 0.717470820 0.886749510 1.167619910 H14 H 0.022796760 0.287904570 0.669169850 H15 H -0.132803520 1.186930090 0.531347840 H16 H 0.182627390 1.140129160 0.642441470 H17 H -0.160114940 0.978331230 0.606750880 H18 H 1.434220650 0.793765670 1.147441700 H19 H 1.157164740 0.895622210 1.025594050 H20 H 1.205972650 0.635609240 1.143852220 N1 N 0.085987020 0.355596590 0.691565870 N2 N 0.700149560 0.885076430 1.132257860 N3 N 1.320467420 0.783545680 1.118219980 N4 N -0.065016590 1.131172510 0.573503520 O1 O 0.847953910 1.038223110 1.193734760 O2 O 0.027393340 0.330731930 0.604920320 O3 O 1.508662530 0.660983700 1.222329690 O4 O -0.342585240 1.125468640 0.494490800 #END data_SH1_00931 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.9131 _cell_length_b 12.8222 _cell_length_c 18.5318 _cell_angle_alpha 39.6002 _cell_angle_beta 129.0539 _cell_angle_gamma 127.2273 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.851191360 0.885939090 0.747820990 C2 C 0.765166010 0.938150950 0.705429740 C3 C 0.797307150 1.108165810 0.661709550 C4 C 0.732021250 1.179978460 0.619429320 C5 C 0.632149220 1.086162220 0.618760880 C6 C 0.599267450 0.914987950 0.662618200 C7 C 0.670920280 0.845111830 0.706204240 C8 C 0.935879110 1.044284630 0.723641650 C9 C 0.901838590 1.173159370 0.672853740 C10 C 0.965706180 1.325275320 0.644339400 C11 C 1.065981900 1.355906470 0.664996630 C12 C 1.100769540 1.226792700 0.716086180 C13 C 1.030562190 1.068698290 0.744573640 C14 C 0.874629040 0.727339120 0.879091850 C15 C 0.866693870 0.598539570 0.888339330 C16 C 0.884612860 0.446223770 0.997871460 C17 C 0.911157880 0.415324970 1.102781550 C18 C 0.919293520 0.544365790 1.094165100 C19 C 0.899654770 0.702665410 0.976696670 C20 C 0.829064030 0.833973680 0.683104580 C21 C 0.838789270 0.663833110 0.768329190 C22 C 0.822226680 0.592186060 0.729581060 C23 C 0.795319540 0.686286860 0.604703250 C24 C 0.785393820 0.857590790 0.518404660 C25 C 0.803654800 0.927299990 0.563811220 C26 C 0.759287190 0.947613920 0.397659530 C27 C 0.740815670 0.880371290 0.350793470 C28 C 0.777673270 0.620041710 0.560521290 C29 C 0.945058210 0.513147550 1.196328570 C30 C 0.964866840 0.356423920 1.313974160 C31 C 0.930124470 0.263550260 1.215869600 C32 C 0.502381370 0.825226100 0.661586500 C33 C 0.430030270 0.892630770 0.618570580 C34 C 0.562972050 1.152563560 0.577016710 C35 C 1.198032180 1.257762600 0.735719770 C36 C 1.268965180 1.414273890 0.707951450 C37 C 1.133781610 1.507482960 0.637840160 H1 H 0.754310740 1.307461770 0.586100220 H2 H 0.647724630 0.717627310 0.739253150 H3 H 0.941980570 1.424157970 0.606092140 H4 H 1.055181490 0.970923040 0.782745370 H5 H 0.879147150 0.347389600 1.007234580 H6 H 0.905354270 0.800383990 0.968534920 H7 H 0.829043550 0.464613950 0.791767260 H8 H 0.796613290 1.054889340 0.500767060 H9 H 0.925809290 0.160461900 1.230610110 H10 H 0.951323630 0.608338450 1.190902340 H11 H 0.751698220 1.075196130 0.332683390 H12 H 0.783360330 0.493499110 0.618351000 H13 H 0.739654460 0.661900090 0.411008870 H14 H 0.968712510 0.126395320 1.395499290 H15 H 1.276823450 1.644240690 0.638067380 H16 H 1.114286620 1.610604250 0.599548650 H17 H 1.224676310 1.162522080 0.773703290 H18 H 0.419335530 1.111067510 0.546703950 H19 H 0.581012640 1.279023790 0.542724690 H20 H 0.477147880 0.697744400 0.694021420 N1 N 0.954956330 0.237948940 1.313020550 N2 N 0.752453590 0.711429990 0.442582220 N3 N 0.469511280 1.061428190 0.577447180 N4 N 1.227661120 1.532844310 0.658213440 O1 O 0.717484350 0.947534780 0.246809430 O2 O 0.988027050 0.314862890 1.409859510 O3 O 0.343067930 0.825696810 0.613354650 O4 O 1.356087350 1.455588440 0.721279800 #END data_SH1_00932 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3354 _cell_length_b 19.3327 _cell_length_c 19.2285 _cell_angle_alpha 90.0 _cell_angle_beta 131.4402 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030913650 0.753036520 0.132606710 C2 C 0.169077120 0.718620670 0.198268010 C3 C 0.234400730 0.733202950 0.293655490 C4 C 0.359126360 0.707380660 0.363857440 C5 C 0.424258390 0.666029070 0.342378910 C6 C 0.359126330 0.651133860 0.246536800 C7 C 0.227741440 0.679551180 0.175140880 C8 C 0.024325340 0.788826210 0.200683880 C9 C 0.145761100 0.776188250 0.295135250 C10 C 0.160964260 0.803474580 0.367164300 C11 C 0.056362370 0.844421210 0.348515160 C12 C -0.066139780 0.857360480 0.253629660 C13 C -0.077210510 0.827453660 0.180227010 C14 C 0.013853230 0.803061680 0.063510520 C15 C -0.098377310 0.782399930 -0.030545890 C16 C -0.131456910 0.820030450 -0.103344510 C17 C -0.054619430 0.879719150 -0.085887830 C18 C 0.058466400 0.900829160 0.008594210 C19 C 0.089189980 0.859430950 0.082841830 C20 C -0.083587950 0.701620520 0.067964010 C21 C -0.158041160 0.720282490 -0.027819120 C22 C -0.264839170 0.681161010 -0.097251140 C23 C -0.302227100 0.621902110 -0.074577730 C24 C -0.227764690 0.602803780 0.021667760 C25 C -0.116087710 0.645721120 0.092218960 C26 C -0.264805560 0.545305180 0.042866460 C27 C -0.375616970 0.501974530 -0.026379400 C28 C -0.409385470 0.580466310 -0.142021410 C29 C 0.132216060 0.958724700 0.024734690 C30 C 0.103171890 1.000556710 -0.048244800 C31 C -0.083626160 0.919703740 -0.156900330 C32 C 0.423095910 0.611035270 0.226496130 C33 C 0.553822200 0.582314720 0.296595420 C34 C 0.550453390 0.638585460 0.410638460 C35 C -0.166832370 0.897084130 0.236333680 C36 C -0.157628580 0.927272240 0.308460730 C37 C 0.066390930 0.873297840 0.418712000 H1 H 0.410340230 0.717580960 0.436069770 H2 H 0.177632690 0.668979490 0.103267730 H3 H 0.251189760 0.794747390 0.438726330 H4 H -0.167849530 0.836554860 0.109028150 H5 H -0.215278250 0.805601740 -0.174632480 H6 H 0.173185810 0.874384670 0.153756540 H7 H -0.322398110 0.694073890 -0.169738380 H8 H -0.059398880 0.632274420 0.164378610 H9 H -0.166042330 0.907787180 -0.229322430 H10 H 0.216566360 0.974884040 0.094791250 H11 H -0.210056110 0.530638070 0.114274060 H12 H -0.470363100 0.590846820 -0.215422130 H13 H -0.520927060 0.494950920 -0.168544570 H14 H -0.031591620 1.004582060 -0.190893020 H15 H -0.025389600 0.932557120 0.450997650 H16 H 0.154036220 0.866330680 0.491356960 H17 H -0.258405860 0.907027760 0.165969020 H18 H 0.701792730 0.579968680 0.438871600 H19 H 0.606267180 0.647052530 0.483814210 H20 H 0.375502230 0.599638430 0.155398900 N1 N -0.009636090 0.975598310 -0.138453290 N2 N -0.442299720 0.525014470 -0.118693130 N3 N 0.609350960 0.599861330 0.388427490 N4 N -0.033597290 0.911597740 0.399149720 O1 O -0.417291120 0.450325750 -0.015978910 O2 O 0.160852850 1.052368210 -0.042381160 O3 O 0.619644410 0.546444260 0.287231350 O4 O -0.239436780 0.962981900 0.301560590 #END data_SH1_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 24.8332 _cell_length_b 14.652 _cell_length_c 14.2832 _cell_angle_alpha 90.0 _cell_angle_beta 54.5988 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223008270 1.183885650 0.032598550 C2 C 0.265212230 1.208380730 0.075656980 C3 C 0.248400240 1.150286820 0.170778320 C4 C 0.280249590 1.160568590 0.222352350 C5 C 0.330091080 1.228896690 0.181743030 C6 C 0.347276690 1.287614610 0.086043570 C7 C 0.312275280 1.274016050 0.034674830 C8 C 0.180304660 1.105608690 0.113288400 C9 C 0.196411670 1.087352010 0.193816560 C10 C 0.164027950 1.019872620 0.273851700 C11 C 0.114330740 0.967690220 0.277340890 C12 C 0.097855670 0.985679380 0.196565740 C13 C 0.133400080 1.057507670 0.113950310 C14 C 0.182414760 1.264434300 0.036162290 C15 C 0.198634260 1.281832950 -0.077052440 C16 C 0.168007300 1.351039900 -0.093347420 C17 C 0.120017310 1.405858000 0.001961070 C18 C 0.103437640 1.388742620 0.116157780 C19 C 0.137106830 1.315031010 0.128765050 C20 C 0.264119150 1.157125970 -0.094728280 C21 C 0.248666490 1.216126520 -0.157202310 C22 C 0.279859650 1.204151590 -0.272531240 C23 C 0.327679170 1.133174380 -0.330697040 C24 C 0.343484890 1.073526780 -0.268382840 C25 C 0.309237750 1.088971030 -0.146988940 C26 C 0.389882430 1.005001890 -0.325546830 C27 C 0.424469540 0.988596650 -0.446298050 C28 C 0.360748320 1.117993220 -0.447285200 C29 C 0.056884620 1.442233750 0.207878930 C30 C 0.022873150 1.515880580 0.197007400 C31 C 0.087499230 1.476752820 -0.009581340 C32 C 0.395617360 1.353583500 0.047394220 C33 C 0.430975510 1.368131490 0.097419460 C34 C 0.363887920 1.242301070 0.230718250 C35 C 0.049647730 0.934734900 0.200679170 C36 C 0.013752630 0.862996730 0.282264150 C37 C 0.080007470 0.898614640 0.356492620 H1 H 0.268537540 1.117807850 0.293940530 H2 H 0.324437680 1.317172540 -0.036792470 H3 H 0.175205190 1.004807190 0.335291450 H4 H 0.121774280 1.071894300 0.053034790 H5 H 0.179309710 1.365511830 -0.177516290 H6 H 0.125381420 1.301267980 0.213295020 H7 H 0.269139860 1.247544330 -0.321420520 H8 H 0.320383860 1.045145970 -0.099112600 H9 H 0.096772140 1.494295870 -0.091445100 H10 H 0.044181960 1.430062650 0.293225210 H11 H 0.402010100 0.960232230 -0.279975070 H12 H 0.352065030 1.159139250 -0.500373140 H13 H 0.429498280 1.040093260 -0.585207950 H14 H 0.018993710 1.579009200 0.072337630 H15 H 0.008600470 0.800148540 0.416085250 H16 H 0.089067700 0.880593590 0.419822040 H17 H 0.037009150 0.947570880 0.140954240 H18 H 0.435051780 1.316450090 0.227150890 H19 H 0.354280660 1.201679600 0.302318160 H20 H 0.408785340 1.397640560 -0.023773910 N1 N 0.042568260 1.527213340 0.081581240 N2 N 0.405507380 1.050717180 -0.499784970 N3 N 0.410545880 1.307109750 0.190762890 N4 N 0.033501890 0.850611450 0.357802210 O1 O 0.466108890 0.930619530 -0.505521250 O2 O -0.018822140 1.567320840 0.271276710 O3 O 0.474291900 1.423819000 0.070721730 O4 O -0.029506880 0.813863350 0.293923290 #END data_SH1_00934 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.8448 _cell_length_b 15.7722 _cell_length_c 25.705 _cell_angle_alpha 90.0 _cell_angle_beta 47.0719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319479250 0.471525110 0.249443320 C2 C 0.250165470 0.452990890 0.263064690 C3 C 0.185511450 0.481503670 0.333188150 C4 C 0.117525380 0.471098310 0.356303410 C5 C 0.110831920 0.431976240 0.310838910 C6 C 0.175659910 0.403123840 0.240192180 C7 C 0.246009470 0.415569710 0.218365810 C8 C 0.287500330 0.513660500 0.319273440 C9 C 0.208372980 0.518658810 0.367604970 C10 C 0.168634780 0.554163250 0.433242330 C11 C 0.205719380 0.586193270 0.453671020 C12 C 0.285345780 0.581379580 0.405306780 C13 C 0.324665420 0.543381510 0.336778990 C14 C 0.364991160 0.392017010 0.231422930 C15 C 0.438861020 0.401500360 0.162984140 C16 C 0.488832930 0.337716160 0.136539280 C17 C 0.467624160 0.261883480 0.176872700 C18 C 0.393374260 0.251892600 0.245797450 C19 C 0.342810160 0.320940860 0.271274170 C20 C 0.375255800 0.527432960 0.184000740 C21 C 0.445145800 0.484418980 0.133944570 C22 C 0.502884130 0.523085000 0.071616560 C23 C 0.493707200 0.606010800 0.056337110 C24 C 0.423526990 0.649693710 0.106463870 C25 C 0.364436700 0.606218370 0.171363950 C26 C 0.415224710 0.729992320 0.091140930 C27 C 0.473381560 0.774257430 0.026843440 C28 C 0.550247510 0.648106640 -0.005907460 C29 C 0.373403160 0.178193670 0.284429950 C30 C 0.422948080 0.108804260 0.259951800 C31 C 0.515935610 0.195335560 0.152700300 C32 C 0.168564250 0.365305160 0.196588270 C33 C 0.099032890 0.352375050 0.217378720 C34 C 0.043418190 0.419837130 0.331491830 C35 C 0.320718600 0.612597240 0.425617140 C36 C 0.282528210 0.650619260 0.493577960 C37 C 0.168266560 0.622754680 0.519419190 H1 H 0.068110840 0.491961950 0.408735600 H2 H 0.294961140 0.394454340 0.165854400 H3 H 0.109157240 0.558680790 0.470522550 H4 H 0.384073320 0.539242080 0.300013490 H5 H 0.544654170 0.343266180 0.085276190 H6 H 0.287198050 0.314615580 0.322564900 H7 H 0.555938380 0.492137860 0.033136140 H8 H 0.311705330 0.637822370 0.209379010 H9 H 0.572279210 0.197345320 0.101978970 H10 H 0.318282230 0.170119800 0.335787750 H11 H 0.363222050 0.763060210 0.128085280 H12 H 0.604330130 0.620337230 -0.046206960 H13 H 0.581773540 0.756452570 -0.064630700 H14 H 0.530235860 0.076298690 0.173650430 H15 H 0.176699870 0.679040490 0.585495950 H16 H 0.108940130 0.628949910 0.558736390 H17 H 0.379961610 0.609325770 0.390022760 H18 H -0.010854060 0.374204990 0.303188670 H19 H -0.007698290 0.439376070 0.383166750 H20 H 0.216462160 0.343607940 0.143911200 N1 N 0.494489060 0.124727770 0.191770320 N2 N 0.540060240 0.726094950 -0.018899960 N3 N 0.038747680 0.382840490 0.287623150 N4 N 0.204574770 0.652371600 0.537224010 O1 O 0.472454590 0.844736160 0.007730140 O2 O 0.411555020 0.041194310 0.289210680 O3 O 0.086153000 0.319987950 0.183648560 O4 O 0.307723700 0.680121650 0.517161710 #END data_SH1_00935 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.4347 _cell_length_b 12.3767 _cell_length_c 47.8919 _cell_angle_alpha 90.0 _cell_angle_beta 138.933 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176709210 0.927632550 0.107197230 C2 C 0.405570380 0.860216820 0.133016300 C3 C 0.542881250 0.853248010 0.176832390 C4 C 0.754429430 0.796628520 0.205509170 C5 C 0.838607600 0.744575620 0.191925290 C6 C 0.701365340 0.751234390 0.147876410 C7 C 0.479673400 0.811852760 0.118922000 C8 C 0.198008240 0.958413550 0.140947900 C9 C 0.415776600 0.913370930 0.181688670 C10 C 0.470273000 0.931033750 0.216364770 C11 C 0.311053730 0.994090120 0.212076330 C12 C 0.091552260 1.039682480 0.171172100 C13 C 0.042396100 1.018725470 0.135630080 C14 C 0.159444320 1.025696880 0.085429300 C15 C -0.059841410 1.020743720 0.040039270 C16 C -0.111263480 1.100549460 0.014428710 C17 C 0.052634020 1.188587950 0.032769600 C18 C 0.273680520 1.194116450 0.078427790 C19 C 0.319488910 1.108014380 0.104012490 C20 C -0.056172720 0.866178090 0.069393010 C21 C -0.191867350 0.923062780 0.030219430 C22 C -0.406417290 0.882175440 -0.007525510 C23 C -0.495294700 0.783169190 -0.007989810 C24 C -0.359713820 0.725469650 0.031311300 C25 C -0.134751680 0.771952330 0.070226210 C26 C -0.447403920 0.629637500 0.030505800 C27 C -0.670850030 0.582132120 -0.007903200 C28 C -0.711233630 0.738096730 -0.045262990 C29 C 0.431176520 1.279739260 0.095866240 C30 C 0.388684980 1.366150690 0.070921360 C31 C 0.009660150 1.271546320 0.008368620 C32 C 0.784522920 0.700532740 0.135054410 C33 C 1.004681240 0.639861650 0.163403190 C34 C 1.051400820 0.686233580 0.219581060 C35 C -0.061423410 1.100625120 0.167365170 C36 C -0.015534130 1.122346490 0.202367910 C37 C 0.357262630 1.014521530 0.246093540 H1 H 0.860918710 0.790170950 0.238597880 H2 H 0.374927010 0.817688620 0.085947390 H3 H 0.632698490 0.898101210 0.247315180 H4 H -0.120459850 1.052080340 0.104877750 H5 H -0.274739120 1.098716350 -0.019754870 H6 H 0.483452080 1.110775160 0.138123980 H7 H -0.511778900 0.923337250 -0.037386360 H8 H -0.031199690 0.730052080 0.099846560 H9 H -0.150386590 1.273959960 -0.025872280 H10 H 0.596181120 1.284628410 0.129810630 H11 H -0.347905610 0.586052560 0.059576300 H12 H -0.823852180 0.775573980 -0.075978420 H13 H -0.948817400 0.612404400 -0.072210620 H14 H 0.134090490 1.413793810 0.008359740 H15 H 0.239567320 1.088684340 0.266230320 H16 H 0.516463820 0.983756940 0.277697680 H17 H -0.225250730 1.134925760 0.137065680 H18 H 1.282340290 0.595525360 0.226404210 H19 H 1.164955980 0.677056600 0.252928560 H20 H 0.683754180 0.704982790 0.102344170 N1 N 0.167007120 1.353379350 0.026475020 N2 N -0.790472220 0.644839620 -0.044760400 N3 N 1.126263380 0.638093550 0.205928590 N4 N 0.204276580 1.074112180 0.241140310 O1 O -0.765568460 0.498555940 -0.012459790 O2 O 0.513833230 1.445265390 0.082721800 O3 O 1.095334830 0.592035900 0.155738620 O4 O -0.136581500 1.174637680 0.202789420 #END data_SH1_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 21.0097 _cell_length_b 15.995 _cell_length_c 35.7827 _cell_angle_alpha 90.0 _cell_angle_beta 41.5519 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.109032510 0.261656190 0.440669260 C2 C 0.143145570 0.351967960 0.431240320 C3 C 0.082725820 0.394299930 0.484595700 C4 C 0.100513210 0.475764700 0.485903950 C5 C 0.178953940 0.518636280 0.434352550 C6 C 0.240074570 0.476433090 0.380492670 C7 C 0.218309340 0.390605300 0.381406850 C8 C 0.022686820 0.256942800 0.505101680 C9 C 0.008968820 0.336111430 0.529823670 C10 C -0.064372070 0.345679310 0.587013140 C11 C -0.127147780 0.277128560 0.622060350 C12 C -0.113780580 0.197262370 0.597476690 C13 C -0.035460400 0.190413540 0.537009360 C14 C 0.083655380 0.241226180 0.411125790 C15 C 0.140732890 0.171831210 0.372855350 C16 C 0.129560270 0.143250900 0.342054940 C17 C 0.061310020 0.182297310 0.347934790 C18 C 0.003606200 0.252167570 0.386373490 C19 C 0.018120060 0.279910010 0.417848760 C20 C 0.186666590 0.196497810 0.415198980 C21 C 0.203812860 0.144444290 0.375347880 C22 C 0.270583470 0.082025860 0.347624650 C23 C 0.323131870 0.068643490 0.358265750 C24 C 0.306259630 0.120784280 0.398317820 C25 C 0.235141750 0.185681910 0.426424240 C26 C 0.357555050 0.107300260 0.408307510 C27 C 0.428605600 0.043043700 0.380744120 C28 C 0.391541330 0.006418540 0.331402990 C29 C -0.062294730 0.289532830 0.391753860 C30 C -0.077736080 0.262805060 0.360787570 C31 C 0.047022940 0.155938670 0.317826910 C32 C 0.315849160 0.518532300 0.330811830 C33 C 0.338616510 0.603934640 0.329060180 C34 C 0.200232040 0.601075200 0.433191310 C35 C -0.174981660 0.131270770 0.631801290 C36 C -0.253303880 0.136901160 0.692047890 C37 C -0.202513040 0.283310370 0.680166520 H1 H 0.056202320 0.508967640 0.525424290 H2 H 0.263123050 0.358126710 0.341641720 H3 H -0.076210660 0.404493080 0.606625790 H4 H -0.024393000 0.131325940 0.517928670 H5 H 0.171551190 0.091235280 0.313019500 H6 H -0.024268510 0.331941270 0.446715200 H7 H 0.284808710 0.042065380 0.317492540 H8 H 0.221588580 0.225174740 0.456438680 H9 H 0.086849420 0.104373700 0.288273110 H10 H -0.105605890 0.341572470 0.420247280 H11 H 0.345551000 0.145753470 0.438033540 H12 H 0.408729940 -0.035302670 0.300947010 H13 H 0.489901140 -0.050474660 0.322350910 H14 H -0.027676150 0.174118920 0.301975030 H15 H -0.315475490 0.222883910 0.754630950 H16 H -0.217748420 0.340423100 0.702033300 H17 H -0.165661650 0.071565470 0.613931890 H18 H 0.289536480 0.700244900 0.383617070 H19 H 0.158512860 0.637292020 0.471298800 H20 H 0.361779660 0.487699760 0.290499050 N1 N -0.017688500 0.193832540 0.324199750 N2 N 0.439915020 -0.004753210 0.342223820 N3 N 0.274473750 0.639858190 0.384071070 N4 N -0.260444500 0.217794170 0.712105640 O1 O 0.477968020 0.025448700 0.386157750 O2 O -0.133443890 0.290813800 0.362059620 O3 O 0.403203950 0.647189910 0.288052410 O4 O -0.311543760 0.083244290 0.726363420 #END data_SH1_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 48.1276 _cell_length_b 9.931 _cell_length_c 24.2488 _cell_angle_alpha 90.0 _cell_angle_beta 45.8443 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365866280 1.028898010 0.777364020 C2 C 0.367966420 1.070984730 0.835242230 C3 C 0.406133350 1.044581250 0.804372750 C4 C 0.414342550 1.074698990 0.846730800 C5 C 0.385040780 1.132241400 0.921466430 C6 C 0.346561310 1.159102660 0.952910770 C7 C 0.339389070 1.125554980 0.905981250 C8 C 0.406906710 0.975644140 0.710155760 C9 C 0.429978610 0.986209430 0.727776150 C10 C 0.467649950 0.944210120 0.675493810 C11 C 0.484005910 0.890002270 0.603562590 C12 C 0.460959810 0.879058230 0.585429540 C13 C 0.421423520 0.924700290 0.642461670 C14 C 0.334180840 0.924490070 0.809499770 C15 C 0.307471840 0.975096480 0.805510680 C16 C 0.276874930 0.897825200 0.831270370 C17 C 0.271498380 0.767151390 0.862046370 C18 C 0.298264550 0.715547830 0.866238070 C19 C 0.330026020 0.800908630 0.838351710 C20 C 0.354406990 1.144501990 0.754572090 C21 C 0.319856150 1.109819520 0.771879150 C22 C 0.304559330 1.199010280 0.756087430 C23 C 0.322889070 1.326308010 0.722484620 C24 C 0.357671450 1.361910580 0.704905590 C25 C 0.372633110 1.264413440 0.722641650 C26 C 0.375192870 1.485471610 0.672373560 C27 C 0.360729060 1.583783920 0.654323870 C28 C 0.308659810 1.420395940 0.705317090 C29 C 0.292794670 0.588850420 0.896142610 C30 C 0.261362100 0.502467510 0.924174120 C31 C 0.241051720 0.684666130 0.888917680 C32 C 0.318392210 1.214841480 1.025356180 C33 C 0.324986370 1.248887970 1.072899120 C34 C 0.391747190 1.164686090 0.966827700 C35 C 0.477083230 0.826418100 0.515594290 C36 C 0.516366910 0.780482070 0.458131010 C37 C 0.521960850 0.845974250 0.548544960 H1 H 0.442779780 1.055847430 0.824856390 H2 H 0.310860800 1.144890250 0.928488450 H3 H 0.485592600 0.951066290 0.687331850 H4 H 0.403798090 0.917310450 0.629943300 H5 H 0.256402070 0.933505650 0.828914010 H6 H 0.350277940 0.764108040 0.841027060 H7 H 0.278635760 1.175391040 0.768534110 H8 H 0.398552890 1.289216040 0.709920670 H9 H 0.219748400 0.714963660 0.887990270 H10 H 0.312549550 0.549489480 0.899516660 H11 H 0.401090540 1.512965910 0.659065270 H12 H 0.282906010 1.402328780 0.716478210 H13 H 0.315868010 1.607699420 0.661350380 H14 H 0.214314840 0.502437270 0.937131850 H15 H 0.564419020 0.763396270 0.441399600 H16 H 0.541198910 0.850363620 0.557210060 H17 H 0.460181950 0.817830020 0.501528210 H18 H 0.368807430 1.242166040 1.069760800 H19 H 0.419547910 1.148117680 0.947987070 H20 H 0.289660030 1.235239980 1.049295980 N1 N 0.236700130 0.562172130 0.917573580 N2 N 0.326493290 1.539382040 0.673726160 N3 N 0.363639540 1.218714910 1.036931910 N4 N 0.536592180 0.795422350 0.481359100 O1 O 0.373661380 1.695299980 0.625760370 O2 O 0.253674610 0.389600190 0.951608230 O3 O 0.302504750 1.298156770 1.137256170 O4 O 0.533598890 0.732555420 0.394918590 #END data_SH1_00938 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.4246 _cell_length_b 19.8104 _cell_length_c 25.6327 _cell_angle_alpha 90.0 _cell_angle_beta 142.5781 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405520430 0.752103050 0.867331940 C2 C 0.412829190 0.789184270 0.926897760 C3 C 0.479521370 0.777798160 1.015613980 C4 C 0.496858440 0.806355520 1.079670160 C5 C 0.448773560 0.847386370 1.058406910 C6 C 0.381555140 0.859072600 0.969259520 C7 C 0.365802520 0.827850820 0.904186580 C8 C 0.475155920 0.718328870 0.931506280 C9 C 0.517687780 0.734414790 1.018436070 C10 C 0.582181670 0.709371540 1.085977820 C11 C 0.607176390 0.667341510 1.070113900 C12 C 0.564659550 0.650935900 0.982792800 C13 C 0.497104350 0.678579180 0.913892240 C14 C 0.346340150 0.701827800 0.806994790 C15 C 0.299739280 0.718357030 0.718575940 C16 C 0.243150410 0.679819170 0.653938260 C17 C 0.230431710 0.623283730 0.674303990 C18 C 0.277111080 0.606339960 0.763147960 C19 C 0.335976090 0.648534830 0.828858590 C20 C 0.387750420 0.799088020 0.803927750 C21 C 0.325094810 0.777914340 0.716697600 C22 C 0.299831830 0.812965180 0.649736700 C23 C 0.335651790 0.870475310 0.666501590 C24 C 0.398743510 0.892082620 0.754128250 C25 C 0.423209440 0.853436480 0.822392450 C26 C 0.433028700 0.947856980 0.769654610 C27 C 0.409473290 0.986944040 0.702568060 C28 C 0.312416020 0.907810730 0.601215350 C29 C 0.264319330 0.551475430 0.782169760 C30 C 0.206018990 0.508909310 0.717662400 C31 C 0.173987590 0.582553650 0.611483980 C32 C 0.335365050 0.898888150 0.949368710 C33 C 0.350116190 0.930370980 1.013232280 C34 C 0.463593290 0.877514250 1.120612020 C35 C 0.589364900 0.610188910 0.968138880 C36 C 0.656439730 0.582216720 1.035869230 C37 C 0.672012770 0.640627040 1.136014830 H1 H 0.546617840 0.798583660 1.146803730 H2 H 0.315918620 0.836009610 0.837353990 H3 H 0.615144180 0.720702170 1.151869680 H4 H 0.464670090 0.666883480 0.848348980 H5 H 0.207356580 0.691168470 0.587010430 H6 H 0.371348240 0.636670260 0.895478650 H7 H 0.252878140 0.798099770 0.583636530 H8 H 0.470184040 0.868801320 0.888151770 H9 H 0.136579690 0.591458730 0.543685420 H10 H 0.298740840 0.538426770 0.848081610 H11 H 0.480027860 0.964364380 0.834632430 H12 H 0.265897950 0.895338090 0.534091420 H13 H 0.329755090 0.988756460 0.570638830 H14 H 0.121819280 0.500127040 0.586068270 H15 H 0.741756390 0.581880990 1.167879460 H16 H 0.707108460 0.650217580 1.202968070 H17 H 0.558137440 0.597671120 0.903395560 H18 H 0.428660980 0.937736810 1.144743260 H19 H 0.512394350 0.871527520 1.188577990 H20 H 0.285202110 0.907908050 0.883225940 N1 N 0.163296860 0.529684350 0.632496540 N2 N 0.347151350 0.961699400 0.618855480 N3 N 0.417370810 0.915864590 1.098760290 N4 N 0.694199010 0.601239060 1.119216660 O1 O 0.435260250 1.036745530 0.708525780 O2 O 0.189586900 0.459514340 0.726752710 O3 O 0.313651660 0.966288700 1.003358940 O4 O 0.683540950 0.545890980 1.030694810 #END data_SH1_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 17.9045 _cell_length_b 13.3121 _cell_length_c 70.233 _cell_angle_alpha 90.0 _cell_angle_beta 167.4885 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047870880 0.712141790 0.944187500 C2 C 0.224528620 0.703283990 0.968688770 C3 C 0.069418120 0.623453960 0.919091020 C4 C 0.188372460 0.602604520 0.930821290 C5 C 0.466119850 0.660051470 0.992232590 C6 C 0.623496880 0.740514720 1.042382030 C7 C 0.488713380 0.759484170 1.027594070 C8 C -0.224647950 0.628848440 0.875309900 C9 C -0.205642690 0.577878870 0.861907730 C10 C -0.426548650 0.500722180 0.802982950 C11 C -0.675500040 0.470916190 0.754895690 C12 C -0.696137750 0.521867730 0.768039920 C13 C -0.457564310 0.602672570 0.830874030 C14 C 0.297276610 0.699973130 1.023046430 C15 C 0.287336960 0.787984890 1.032598220 C16 C 0.490797340 0.792925460 1.099082530 C17 C 0.712529040 0.710782710 1.158847530 C18 C 0.723882660 0.621955080 1.149636880 C19 C 0.504530250 0.620472250 1.078513150 C20 C -0.105638640 0.816480510 0.909710210 C21 C 0.040627340 0.859328150 0.963200490 C22 C -0.060728700 0.952421620 0.943941710 C23 C -0.311318770 1.006894680 0.870842040 C24 C -0.459663850 0.964248360 0.816709740 C25 C -0.344267900 0.865925680 0.839753440 C26 C -0.702148820 1.017644900 0.746069260 C27 C -0.820129590 1.115570470 0.722129500 C28 C -0.423209540 1.101367830 0.848370400 C29 C 0.939523750 0.542816410 1.207871320 C30 C 1.159656380 0.542929230 1.279045500 C31 C 0.923816260 0.711741790 1.227291880 C32 C 0.892381790 0.795686150 1.101697550 C33 C 1.029973940 0.777910310 1.117305430 C34 C 0.596753340 0.642199830 1.006737890 C35 C -0.938223100 0.492412590 0.721123540 C36 C -1.177741860 0.412181190 0.658328400 C37 C -0.905347220 0.393353400 0.694457310 H1 H 0.076303860 0.543039800 0.894382180 H2 H 0.602880790 0.819204570 1.064403840 H3 H -0.417568100 0.461225350 0.791707150 H4 H -0.469147830 0.641534980 0.841545140 H5 H 0.488133350 0.858180890 1.107683910 H6 H 0.509581780 0.554850420 1.070627210 H7 H 0.045197720 0.986273970 0.983088730 H8 H -0.452100740 0.832924780 0.800118250 H9 H 0.931868330 0.774805540 1.239042560 H10 H 0.949908060 0.476355880 1.201593260 H11 H -0.814161720 0.986590230 0.705360430 H12 H -0.326527740 1.138821780 0.885048570 H13 H -0.739683890 1.220076510 0.763277270 H14 H 1.283757570 0.634747060 1.332483530 H15 H -1.304210600 0.310005080 0.606006270 H16 H -0.908223930 0.351295980 0.680531410 H17 H -0.955744330 0.529835880 0.730412390 H18 H 0.952313560 0.683823820 1.075129330 H19 H 0.495100220 0.583778830 0.972276760 H20 H 1.011321680 0.855735510 1.139352830 N1 N 1.129838020 0.633399260 1.282531370 N2 N -0.659245830 1.150911230 0.779255060 N3 N 0.858260010 0.697418760 1.064924320 N4 N -1.136885780 0.366912050 0.650138780 O1 O -1.031364610 1.169383780 0.661649590 O2 O 1.359250210 0.477913960 1.334131880 O3 O 1.264891010 0.821455460 1.167632070 O4 O -1.400947010 0.379834930 0.613412280 #END data_SH1_00940 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.3738 _cell_length_b 17.6612 _cell_length_c 26.9136 _cell_angle_alpha 90.0 _cell_angle_beta 127.4109 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398720050 1.233248310 0.976666410 C2 C 0.430573480 1.254558820 0.943923960 C3 C 0.504876850 1.247531690 0.986775160 C4 C 0.543694470 1.263869460 0.967127690 C5 C 0.510437530 1.287862310 0.904168740 C6 C 0.435675120 1.295061660 0.860775080 C7 C 0.397134870 1.277167040 0.883781490 C8 C 0.462765950 1.213306130 1.042785120 C9 C 0.524589210 1.222266470 1.047309960 C10 C 0.587761420 1.207385000 1.102455610 C11 C 0.592244880 1.182991630 1.155401970 C12 C 0.530242860 1.173848070 1.151196300 C13 C 0.464952440 1.190260260 1.092051820 C14 C 0.355147870 1.296855550 0.975556350 C15 C 0.285376670 1.270968720 0.945795250 C16 C 0.237692030 1.318888910 0.939823180 C17 C 0.257223440 1.394468080 0.963125150 C18 C 0.327353030 1.420916610 0.993136730 C19 C 0.375629790 1.368225010 0.998262440 C20 C 0.346387480 1.168269520 0.944384030 C21 C 0.280011550 1.192231830 0.926705240 C22 C 0.225695490 1.142867820 0.897143460 C23 C 0.234947070 1.067692160 0.883879210 C24 C 0.301602890 1.043173620 0.901534160 C25 C 0.357169170 1.097334280 0.932585700 C26 C 0.310004430 0.970243130 0.888460850 C27 C 0.255322960 0.915560650 0.857596030 C28 C 0.181779150 1.015404800 0.854061900 C29 C 0.345731770 1.494222250 1.015546690 C30 C 0.298412960 1.547465870 1.010867960 C31 C 0.211097530 1.445350370 0.958351550 C32 C 0.403984720 1.318352190 0.799902020 C33 C 0.441468430 1.336409620 0.776162880 C34 C 0.547164930 1.305135940 0.881786390 C35 C 0.535161320 1.150187030 1.202753840 C36 C 0.599664300 1.133591740 1.261990340 C37 C 0.654801540 1.167145810 1.212342780 H1 H 0.599580860 1.259044380 0.998392340 H2 H 0.341330480 1.282207410 0.852081670 H3 H 0.634970900 1.213672930 1.107072530 H4 H 0.418163530 1.183761500 1.088042050 H5 H 0.184954940 1.300832820 0.917656080 H6 H 0.428160380 1.386954240 1.020500720 H7 H 0.175320610 1.159468440 0.883379320 H8 H 0.407248260 1.080048630 0.946104800 H9 H 0.157845610 1.430474820 0.936708170 H10 H 0.397792080 1.514470160 1.037964010 H11 H 0.359399660 0.951423040 0.901400510 H12 H 0.130450890 1.028805050 0.839263230 H13 H 0.152711850 0.907136970 0.820299230 H14 H 0.196764490 1.553006680 0.976990910 H15 H 0.703529190 1.132813360 1.302905500 H16 H 0.703544490 1.172428670 1.219671290 H17 H 0.489333230 1.143202160 1.200122200 H18 H 0.541835930 1.340112800 0.806334250 H19 H 0.602985810 1.301344610 0.910851750 H20 H 0.348374610 1.323893590 0.767227630 N1 N 0.230891500 1.516114910 0.980692190 N2 N 0.191946240 0.945062510 0.842164210 N3 N 0.514525390 1.327577600 0.822330270 N4 N 0.657487270 1.144284140 1.261374670 O1 O 0.256682560 0.850080600 0.843720630 O2 O 0.308714240 1.613112880 1.028797380 O3 O 0.419223130 1.357376770 0.723726480 O4 O 0.610246930 1.112471430 1.310366710 #END data_SH1_00941 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 34.232 _cell_length_b 34.232 _cell_length_c 14.3311 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.595527150 0.033653250 0.122334530 C2 C 0.584965960 0.076648770 0.138745160 C3 C 0.619444600 0.098739650 0.163181850 C4 C 0.616615010 0.137850880 0.180835720 C5 C 0.579473920 0.156678910 0.174997710 C6 C 0.544645250 0.134633680 0.150438500 C7 C 0.549191270 0.093506620 0.132494960 C8 C 0.639714800 0.033553060 0.140011850 C9 C 0.652969600 0.072351350 0.163951470 C10 C 0.691561900 0.078858240 0.182552580 C11 C 0.718612410 0.047159030 0.178174960 C12 C 0.705483860 0.008030640 0.154128430 C13 C 0.664529920 0.002715670 0.135163150 C14 C 0.573050020 0.005431540 0.185785110 C15 C 0.551362390 -0.022372110 0.130379260 C16 C 0.529190520 -0.050301470 0.173155850 C17 C 0.527610200 -0.051820170 0.272655600 C18 C 0.549362700 -0.023934490 0.328874570 C19 C 0.572275320 0.004913810 0.280431160 C20 C 0.584370830 0.018986560 0.024784450 C21 C 0.558293330 -0.014071060 0.031792830 C22 C 0.544683370 -0.031743810 -0.047241790 C23 C 0.556365790 -0.017363850 -0.136510020 C24 C 0.582604760 0.015894260 -0.144106850 C25 C 0.596121070 0.033470670 -0.058750800 C26 C 0.593733260 0.029591770 -0.230906010 C27 C 0.580585380 0.012486560 -0.316606230 C28 C 0.543483170 -0.034115650 -0.218754560 C29 C 0.547632410 -0.025663910 0.425191890 C30 C 0.524993650 -0.054154160 0.474635680 C31 C 0.505660460 -0.079460270 0.319604770 C32 C 0.508815620 0.153151930 0.144988110 C33 C 0.503717310 0.194045850 0.162603230 C34 C 0.574914040 0.196171950 0.192153530 C35 C 0.731924610 -0.022463830 0.150076530 C36 C 0.772783470 -0.017741170 0.168722080 C37 C 0.757985010 0.052072610 0.196324700 H1 H 0.642068880 0.155099490 0.199328600 H2 H 0.523537550 0.076598790 0.114077640 H3 H 0.702259780 0.107723440 0.200696710 H4 H 0.654207450 -0.026263610 0.117117790 H5 H 0.512627430 -0.071520800 0.133132510 H6 H 0.588688260 0.025952060 0.321209950 H7 H 0.525069850 -0.056616640 -0.043871220 H8 H 0.615709940 0.058299280 -0.063060310 H9 H 0.488561680 -0.101346780 0.283318630 H10 H 0.563713060 -0.005049220 0.467682040 H11 H 0.613250090 0.054326870 -0.237335800 H12 H 0.523890370 -0.058978160 -0.219641730 H13 H 0.545360800 -0.032424440 -0.361659550 H14 H 0.488555820 -0.100552110 0.447083810 H15 H 0.811564730 0.025590680 0.205096970 H16 H 0.770298530 0.080195290 0.214771750 H17 H 0.722457160 -0.051697940 0.132247950 H18 H 0.536549280 0.242061900 0.198838850 H19 H 0.599266030 0.214818830 0.210874650 H20 H 0.482712840 0.137014590 0.126763470 N1 N 0.504712910 -0.080207550 0.413276660 N2 N 0.554943610 -0.019977060 -0.301776000 N3 N 0.539618690 0.213119560 0.186158510 N4 N 0.782776080 0.021726380 0.191681190 O1 O 0.588396940 0.022009990 -0.396629760 O2 O 0.521269040 -0.058458860 0.558802930 O3 O 0.473754210 0.213411220 0.159903510 O4 O 0.798654080 -0.042322420 0.167290850 #END data_SH1_00942 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3182 _cell_length_b 25.0676 _cell_length_c 19.3361 _cell_angle_alpha 90.0 _cell_angle_beta 40.2428 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.506743300 0.637857480 0.526190990 C2 C 0.682061170 0.604975970 0.438967180 C3 C 0.660324740 0.552923370 0.479696160 C4 C 0.800819080 0.517041580 0.414883830 C5 C 0.968715580 0.531292100 0.306988870 C6 C 0.991584550 0.583608040 0.265439520 C7 C 0.839441000 0.619954840 0.336955820 C8 C 0.382591580 0.599024410 0.621067480 C9 C 0.476945640 0.549277600 0.591199950 C10 C 0.390862070 0.508891260 0.664155520 C11 C 0.207624040 0.516160810 0.769757450 C12 C 0.111798160 0.566120350 0.800391790 C13 C 0.208546700 0.607418580 0.720586960 C14 C 0.537572340 0.690691240 0.550676970 C15 C 0.479481730 0.735008980 0.534207890 C16 C 0.494990360 0.785987280 0.551539340 C17 C 0.568730280 0.795130900 0.585936490 C18 C 0.627469140 0.750721940 0.602684600 C19 C 0.608271070 0.697791750 0.583306120 C20 C 0.424782170 0.656736920 0.494022740 C21 C 0.410422510 0.714217780 0.499512710 C22 C 0.340608700 0.739508530 0.473971950 C23 C 0.282156190 0.708845450 0.441913050 C24 C 0.296189680 0.650979080 0.436204200 C25 C 0.370667880 0.626262960 0.463943570 C26 C 0.239204880 0.621661040 0.405045640 C27 C 0.164761190 0.645545610 0.377135470 C28 C 0.210514350 0.732346950 0.415159830 C29 C 0.698684870 0.760016900 0.636013360 C30 C 0.718859580 0.812399110 0.655694030 C31 C 0.587508800 0.845874530 0.604698150 C32 C 1.154764000 0.597007700 0.160824920 C33 C 1.307668580 0.561376560 0.088476680 C34 C 1.115361570 0.496560940 0.237898220 C35 C -0.065654100 0.572744530 0.902874020 C36 C -0.164141700 0.532111410 0.983365740 C37 C 0.113954410 0.476650380 0.846779320 H1 H 0.787958850 0.477691490 0.443540450 H2 H 0.854010340 0.659146170 0.307356110 H3 H 0.458714060 0.471143390 0.643727320 H4 H 0.139258260 0.644947800 0.741992400 H5 H 0.452361310 0.819960650 0.539743640 H6 H 0.651373370 0.664184380 0.595369690 H7 H 0.328376830 0.782632810 0.477447820 H8 H 0.382148770 0.583147450 0.460161720 H9 H 0.547273560 0.881239700 0.594260130 H10 H 0.742794570 0.727245040 0.648721750 H11 H 0.249059950 0.578573700 0.400529460 H12 H 0.195106460 0.775177720 0.417161230 H13 H 0.104334100 0.720065150 0.365791160 H14 H 0.670598520 0.890607490 0.650565610 H15 H -0.125932550 0.455427500 1.001416530 H16 H 0.174771240 0.438208310 0.830933950 H17 H -0.138204860 0.609770270 0.926493840 H18 H 1.378422140 0.485338060 0.086736930 H19 H 1.110327090 0.456809620 0.262091950 H20 H 1.173205100 0.635838840 0.129106210 N1 N 0.657327250 0.853303220 0.637021890 N2 N 0.156628580 0.702516770 0.385258630 N3 N 1.271717110 0.511030660 0.136786570 N4 N -0.058373920 0.484582500 0.945502110 O1 O 0.110386990 0.623873100 0.348695100 O2 O 0.779468960 0.825350180 0.685055960 O3 O 1.457274440 0.568775750 -0.004837480 O4 O -0.319947500 0.533436610 1.075746980 #END data_SH1_00943 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.0444 _cell_length_b 24.9301 _cell_length_c 14.4891 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173596540 0.629596330 0.625541120 C2 C 0.177898620 0.657440170 0.719704610 C3 C 0.171222810 0.714764630 0.709112630 C4 C 0.173631570 0.747400770 0.784752800 C5 C 0.182766880 0.724543790 0.874040120 C6 C 0.189520220 0.666882850 0.885233080 C7 C 0.186631630 0.634255900 0.803373850 C8 C 0.163753770 0.677140750 0.560056000 C9 C 0.162557400 0.726827780 0.611355370 C10 C 0.154257420 0.774367670 0.566211130 C11 C 0.146792770 0.774605440 0.468318670 C12 C 0.147946670 0.724753520 0.416229540 C13 C 0.156833120 0.675757290 0.467040930 C14 C 0.229890210 0.596182960 0.601798800 C15 C 0.213073460 0.541010810 0.585142940 C16 C 0.256517190 0.504160850 0.562797230 C17 C 0.318441060 0.520497670 0.556029900 C18 C 0.335704040 0.575958610 0.572692860 C19 C 0.288222610 0.613211910 0.596024700 C20 C 0.122838070 0.587617870 0.620628740 C21 C 0.147521960 0.535765590 0.596676450 C22 C 0.109972570 0.492432960 0.588583940 C23 C 0.046384810 0.498721750 0.603920220 C24 C 0.021215990 0.550786680 0.628047220 C25 C 0.062696360 0.595164100 0.635700280 C26 C -0.040434380 0.556437110 0.642765830 C27 C -0.082414330 0.512748470 0.635474300 C28 C 0.006304980 0.456253890 0.596682920 C29 C 0.395805470 0.591359650 0.565951720 C30 C 0.443681320 0.554866650 0.542824260 C31 C 0.364259120 0.484910820 0.533636910 C32 C 0.198355750 0.645159020 0.972015630 C33 C 0.201359840 0.676978860 1.054264730 C34 C 0.185585950 0.755665410 0.952934180 C35 C 0.140667420 0.725431610 0.321439890 C36 C 0.131777000 0.773785450 0.269686620 C37 C 0.138247240 0.821532940 0.419110130 H1 H 0.168746450 0.790578450 0.778650620 H2 H 0.191571860 0.591172170 0.810394500 H3 H 0.153179800 0.812235340 0.603140690 H4 H 0.157823790 0.638190840 0.429347930 H5 H 0.245070350 0.462478450 0.549960380 H6 H 0.300246290 0.654741070 0.608695930 H7 H 0.127378740 0.453059840 0.570670610 H8 H 0.044738870 0.634295440 0.653626190 H9 H 0.355512350 0.442865070 0.520104730 H10 H 0.409135560 0.632538570 0.578211650 H11 H -0.059630750 0.595011330 0.660755760 H12 H 0.021096840 0.416089930 0.579025780 H13 H -0.082327270 0.431996230 0.606061910 H14 H 0.455400630 0.475051810 0.511314690 H15 H 0.125114220 0.855130900 0.291544030 H16 H 0.136783190 0.860467020 0.452294690 H17 H 0.141453810 0.688553620 0.282017920 H18 H 0.196232850 0.756184210 1.093472730 H19 H 0.181008850 0.798930770 0.951015220 H20 H 0.203432650 0.602294730 0.981107460 N1 N 0.422134000 0.501390970 0.527748700 N2 N -0.053301420 0.463325740 0.611501490 N3 N 0.194228400 0.733083580 1.036057790 N4 N 0.131341370 0.820567650 0.327029300 O1 O -0.137336620 0.512962000 0.646834160 O2 O 0.497929310 0.563820210 0.534959660 O3 O 0.208921890 0.662350440 1.133925850 O4 O 0.124898920 0.779245990 0.186542750 #END data_SH1_00944 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 32.7787 _cell_length_b 32.7787 _cell_length_c 14.1491 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179920970 0.755607180 -0.061506070 C2 C 0.140247570 0.765378270 -0.008686030 C3 C 0.142570940 0.750973610 0.087671660 C4 C 0.110336960 0.756559820 0.147475850 C5 C 0.074457550 0.776660150 0.114202850 C6 C 0.071900000 0.791241730 0.017313670 C7 C 0.106690880 0.784606890 -0.042848200 C8 C 0.205143330 0.734085580 0.014975850 C9 C 0.182309740 0.731814470 0.102162690 C10 C 0.199175950 0.713729950 0.179871060 C11 C 0.239388770 0.697150630 0.174344110 C12 C 0.262552470 0.699324350 0.086830070 C13 C 0.243407210 0.718682600 0.006996960 C14 C 0.173322340 0.729453570 -0.150076110 C15 C 0.188917930 0.750222870 -0.232579560 C16 C 0.186135320 0.732241390 -0.319433860 C17 C 0.167775530 0.692913740 -0.328072180 C18 C 0.152014360 0.671825660 -0.245345560 C19 C 0.155683330 0.692081450 -0.155470980 C20 C 0.200963520 0.793520260 -0.102238340 C21 C 0.205842260 0.789453830 -0.203287510 C22 C 0.223969810 0.819945850 -0.253952280 C23 C 0.238007560 0.855739470 -0.206511060 C24 C 0.233202300 0.860045640 -0.104824940 C25 C 0.213912530 0.827052890 -0.054696890 C26 C 0.246900950 0.894840170 -0.059575000 C27 C 0.266164220 0.927988670 -0.108260200 C28 C 0.256557130 0.887538060 -0.254258090 C29 C 0.134292820 0.633744430 -0.254491290 C30 C 0.130366490 0.613109380 -0.343322530 C31 C 0.164163500 0.673293550 -0.414194930 C32 C 0.037007490 0.810666190 -0.014197360 C33 C 0.002083950 0.817542760 0.044620600 C34 C 0.040937690 0.783124780 0.171636970 C35 C 0.301476550 0.683174830 0.082239090 C36 C 0.321030950 0.663797960 0.160927120 C37 C 0.257946340 0.678514390 0.250769700 H1 H 0.111316020 0.746026370 0.220167220 H2 H 0.105332750 0.795277470 -0.115322140 H3 H 0.182664620 0.711633880 0.246187590 H4 H 0.260220940 0.720582460 -0.058857200 H5 H 0.197612150 0.747200550 -0.382495100 H6 H 0.144095940 0.676818500 -0.093000110 H7 H 0.227997190 0.817637050 -0.329905730 H8 H 0.210073610 0.829728340 0.021171070 H9 H 0.175067880 0.686750080 -0.479432610 H10 H 0.122469310 0.617786770 -0.193366350 H11 H 0.243472640 0.898350860 0.016081970 H12 H 0.261377940 0.886911260 -0.330015210 H13 H 0.283014070 0.944004480 -0.243355450 H14 H 0.144232170 0.622151140 -0.483610070 H15 H 0.309169570 0.649581270 0.299892560 H16 H 0.242933600 0.675547340 0.318659760 H17 H 0.318977070 0.684632540 0.017446480 H18 H -0.016829880 0.806727490 0.181016870 H19 H 0.040195180 0.773278780 0.244730630 H20 H 0.034790050 0.821637220 -0.086175490 N1 N 0.146752760 0.636295430 -0.420242760 N2 N 0.269464620 0.920859400 -0.207817760 N3 N 0.007579830 0.802121890 0.138454100 N4 N 0.295815870 0.663184330 0.243562480 O1 O 0.279374130 0.959945450 -0.076009380 O2 O 0.115396440 0.579725740 -0.359849280 O3 O -0.030131860 0.834206320 0.024687550 O4 O 0.354999020 0.648558880 0.165130700 #END data_SH1_00945 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0892 _cell_length_b 12.8545 _cell_length_c 32.4444 _cell_angle_alpha 90.0 _cell_angle_beta 46.8062 _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 0.208460840 1.145842960 0.331996160 C2 C 0.251470250 1.221357810 0.341681530 C3 C 0.333539900 1.246905140 0.288560400 C4 C 0.382853410 1.313341730 0.287503150 C5 C 0.352829190 1.357195880 0.339084060 C6 C 0.270293880 1.331844200 0.392708920 C7 C 0.220793940 1.261468860 0.391534430 C8 C 0.274733020 1.130999120 0.267676680 C9 C 0.347782560 1.191581140 0.243244300 C10 C 0.414691460 1.189664210 0.186196770 C11 C 0.411930580 1.127595830 0.151009770 C12 C 0.338619230 1.066418330 0.175302010 C13 C 0.269799100 1.071107990 0.235629650 C14 C 0.181790270 1.043689400 0.364949150 C15 C 0.093375970 1.028506120 0.401563820 C16 C 0.056426870 0.941917610 0.434887220 C17 C 0.105627630 0.866785010 0.433277190 C18 C 0.194649550 0.881542110 0.396526750 C19 C 0.230562990 0.974066680 0.362264390 C20 C 0.125842310 1.187348140 0.353687030 C21 C 0.059116400 1.116475200 0.394669250 C22 C -0.020165300 1.138579450 0.419476440 C23 C -0.036568780 1.231894190 0.404676450 C24 C 0.030275650 1.303592600 0.363463180 C25 C 0.112692090 1.276715040 0.338543950 C26 C 0.013711100 1.393759960 0.349436890 C27 C -0.067888370 1.421824950 0.373786630 C28 C -0.115594190 1.258158160 0.428463630 C29 C 0.241729230 0.808296350 0.395286110 C30 C 0.207099960 0.715759590 0.429073060 C31 C 0.071506890 0.777747780 0.466078100 C32 C 0.241821900 1.374736500 0.442421050 C33 C 0.290175250 1.444901130 0.444430260 C34 C 0.400071880 1.424837400 0.340494890 C35 C 0.336587480 1.006576120 0.140843640 C36 C 0.404455050 1.000923990 0.080732720 C37 C 0.477830540 1.122750790 0.093037070 H1 H 0.444729250 1.333775540 0.248161980 H2 H 0.159080220 1.241677890 0.431121780 H3 H 0.470295090 1.234459730 0.166801650 H4 H 0.214605030 1.025994560 0.254493150 H5 H -0.009861270 0.928691040 0.462755220 H6 H 0.296857640 0.986385540 0.334602160 H7 H -0.071373000 1.086632880 0.450378700 H8 H 0.163319230 1.329253800 0.307720460 H9 H 0.005772820 0.760484720 0.494640120 H10 H 0.308033900 0.818531590 0.368080250 H11 H 0.063013280 1.447649490 0.318814090 H12 H -0.169028640 1.209317980 0.459508460 H13 H -0.187309500 1.365091240 0.431395670 H14 H 0.093768030 0.643381580 0.487882840 H15 H 0.522086660 1.060607110 0.018535580 H16 H 0.534851510 1.165757910 0.071387560 H17 H 0.282327360 0.960754670 0.158496230 H18 H 0.405279490 1.514406680 0.390274810 H19 H 0.462205980 1.447979830 0.302572930 H20 H 0.180489980 1.356383010 0.482560080 N1 N 0.119282780 0.708374000 0.463707750 N2 N -0.129229740 1.346465620 0.413755770 N3 N 0.370249400 1.464925210 0.389637240 N4 N 0.473521950 1.063705470 0.060960870 O1 O -0.089775760 1.498774370 0.364729770 O2 O 0.242275600 0.646194220 0.431489110 O3 O 0.271675150 1.487270530 0.485489580 O4 O 0.409669690 0.951167230 0.046321370 #END data_SH1_00946 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3329 _cell_length_b 13.9974 _cell_length_c 27.4796 _cell_angle_alpha 90.0 _cell_angle_beta 120.2582 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198828220 0.879277680 0.823441540 C2 C 0.138922530 0.899037020 0.760149890 C3 C 0.004026620 0.890114570 0.732673500 C4 C -0.068152210 0.904841910 0.675954650 C5 C -0.009550610 0.929020910 0.644126450 C6 C 0.126166680 0.938130220 0.671493640 C7 C 0.197970080 0.921902440 0.731336240 C8 C 0.083740590 0.858118920 0.829169120 C9 C -0.029764060 0.865065340 0.774936710 C10 C -0.143691730 0.848846380 0.770437290 C11 C -0.149786210 0.825074980 0.819535490 C12 C -0.035939700 0.817954320 0.874259340 C13 C 0.081722610 0.835699660 0.876740620 C14 C 0.294292480 0.797281960 0.844058020 C15 C 0.415420270 0.830353940 0.888057020 C16 C 0.514504890 0.768534990 0.912479980 C17 C 0.497574460 0.671348330 0.894287360 C18 C 0.375931560 0.637551200 0.850028740 C19 C 0.274578120 0.705517190 0.825656780 C20 C 0.278364410 0.962690190 0.860380720 C21 C 0.405668370 0.931640050 0.898050630 C22 C 0.492708200 0.994968170 0.934821060 C23 C 0.457117920 1.091722860 0.935756250 C24 C 0.329164230 1.123488350 0.897967780 C25 C 0.241031470 1.053985260 0.860042720 C26 C 0.295684760 1.217358330 0.899212320 C27 C 0.382069600 1.287540250 0.936648620 C28 C 0.541330690 1.158827770 0.972080590 C29 C 0.360544200 0.543282160 0.832725290 C30 C 0.460282780 0.474613700 0.856472120 C31 C 0.594546920 0.605712130 0.917532310 C32 C 0.181974160 0.961566330 0.640275490 C33 C 0.112084760 0.977973460 0.580698040 C34 C -0.077994550 0.944693830 0.586636240 C35 C -0.042892000 0.794894550 0.921546050 C36 C -0.159102030 0.776989260 0.919905730 C37 C -0.262508850 0.807937140 0.817430510 H1 H -0.169651590 0.898575490 0.654315440 H2 H 0.299299610 0.928388650 0.752460730 H3 H -0.230319270 0.853616470 0.730195550 H4 H 0.167601950 0.830708210 0.917193620 H5 H 0.606435180 0.791591630 0.945604510 H6 H 0.183191930 0.681598540 0.792593630 H7 H 0.588929580 0.973442790 0.963546470 H8 H 0.145181710 1.076384140 0.831559580 H9 H 0.688209340 0.624669840 0.950695670 H10 H 0.270396390 0.517399240 0.799820740 H11 H 0.200703000 1.241736330 0.871264300 H12 H 0.638499320 1.141421360 1.001648310 H13 H 0.567572530 1.298051260 0.998787470 H14 H 0.647499320 0.467131670 0.916858340 H15 H -0.348435190 0.773265670 0.862362020 H16 H -0.351844100 0.811669800 0.778460590 H17 H 0.041275820 0.789410860 0.962475100 H18 H -0.071253950 0.978698760 0.515653050 H19 H -0.179463060 0.939433750 0.562843110 H20 H 0.282907310 0.968528110 0.660232390 N1 N 0.575940680 0.514718930 0.899598990 N2 N 0.505266260 1.249374330 0.972044630 N3 N -0.020384960 0.967341690 0.557749870 N4 N -0.265458210 0.785717740 0.864295410 O1 O 0.363315230 1.371802080 0.941465940 O2 O 0.457758280 0.390185350 0.844651270 O3 O 0.150864740 0.998903940 0.549002330 O4 O -0.176597700 0.756215770 0.958597450 #END data_SH1_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 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.1766 _cell_length_b 24.8996 _cell_length_c 24.3747 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.469930900 0.796189240 0.475992760 C2 C 0.479155930 0.792011590 0.538571640 C3 C 0.397406890 0.820945530 0.564783290 C4 C 0.391112350 0.822427930 0.620700470 C5 C 0.465634190 0.795281800 0.652947080 C6 C 0.548125650 0.766077420 0.626851870 C7 C 0.551336460 0.765736870 0.567817780 C8 C 0.374192820 0.830597260 0.469272230 C9 C 0.333130560 0.844569850 0.522349100 C10 C 0.247417780 0.875239480 0.525835900 C11 C 0.198861940 0.893320970 0.476829920 C12 C 0.239755920 0.879416130 0.423265990 C13 C 0.330212920 0.847024880 0.421823180 C14 C 0.563945500 0.820721320 0.448641470 C15 C 0.605699680 0.783879770 0.408795340 C16 C 0.690117320 0.797798140 0.379538560 C17 C 0.736623580 0.848833710 0.388578160 C18 C 0.695018490 0.886122050 0.428612290 C19 C 0.605998160 0.869538920 0.458366720 C20 C 0.462437200 0.741415720 0.447495250 C21 C 0.543544920 0.735317310 0.408094820 C22 C 0.551169660 0.689231950 0.377972870 C23 C 0.478682370 0.647277380 0.385678550 C24 C 0.396844430 0.653130970 0.425257990 C25 C 0.392158460 0.702462560 0.455953160 C26 C 0.327049610 0.612249400 0.432405830 C27 C 0.330483930 0.562875950 0.402246370 C28 C 0.482772350 0.599795940 0.356326530 C29 C 0.740640840 0.935451170 0.437046980 C30 C 0.829257290 0.952654700 0.407837890 C31 C 0.822133770 0.865001980 0.360127320 C32 C 0.619907900 0.739928960 0.658464800 C33 C 0.617970310 0.739820030 0.717250850 C34 C 0.462973790 0.795459010 0.709664970 C35 C 0.192135260 0.897131850 0.376059350 C36 C 0.102073780 0.929394750 0.376676180 C37 C 0.111964680 0.924448720 0.477939880 H1 H 0.330462760 0.843877490 0.641385120 H2 H 0.612307520 0.744159610 0.547645550 H3 H 0.215054190 0.886285340 0.565199300 H4 H 0.361800310 0.836262230 0.382242330 H5 H 0.722965310 0.770849840 0.349376490 H6 H 0.573914360 0.896822230 0.488392260 H7 H 0.611374930 0.683659090 0.348119490 H8 H 0.331637280 0.707540340 0.485648820 H9 H 0.858159270 0.839793650 0.329562590 H10 H 0.710276820 0.963499980 0.466743520 H11 H 0.265849960 0.616198890 0.461757190 H12 H 0.541125610 0.592020930 0.326020660 H13 H 0.417149730 0.526349340 0.342749310 H14 H 0.926923870 0.924760960 0.348443670 H15 H 0.004253780 0.963686210 0.432387520 H16 H 0.076340260 0.936689000 0.516010440 H17 H 0.221948920 0.887009170 0.335989180 H18 H 0.531554870 0.769917570 0.780494100 H19 H 0.404267470 0.816181360 0.732497550 H20 H 0.681608530 0.718075950 0.639452980 N1 N 0.864298440 0.913250460 0.369466250 N2 N 0.413567730 0.560998130 0.364423810 N3 N 0.534095280 0.769576370 0.738969270 N4 N 0.067871890 0.940892930 0.431189030 O1 O 0.273474810 0.524271400 0.405063990 O2 O 0.875749230 0.994932970 0.411816530 O3 O 0.676764560 0.718315850 0.749191380 O4 O 0.053813620 0.947228240 0.337945740 #END data_SH1_00948 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 24.4827 _cell_length_b 9.4807 _cell_length_c 15.4068 _cell_angle_alpha 90.0 _cell_angle_beta 109.7883 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736321110 0.933049310 0.796472380 C2 C 0.683614230 1.015343980 0.734437590 C3 C 0.669693430 0.972075500 0.639470440 C4 C 0.623985460 1.032412970 0.572321190 C5 C 0.590186780 1.138178430 0.596560990 C6 C 0.603938670 1.182256600 0.691999480 C7 C 0.652517520 1.115432380 0.760130010 C8 C 0.751008690 0.838180330 0.726789430 C9 C 0.710958770 0.863585690 0.634787770 C10 C 0.716235520 0.789874430 0.561854570 C11 C 0.761445970 0.687896490 0.577134160 C12 C 0.801915730 0.661763470 0.669540330 C13 C 0.794498750 0.742202150 0.744020870 C14 C 0.786819550 1.028316600 0.851412800 C15 C 0.801571340 1.002796650 0.949133890 C16 C 0.845604470 1.076825590 1.010912760 C17 C 0.876841100 1.179223550 0.978344080 C18 C 0.862239320 1.205467830 0.880089610 C19 C 0.815492090 1.124704470 0.817860320 C20 C 0.723828130 0.850368810 0.873252680 C21 C 0.762998140 0.893836690 0.962507590 C22 C 0.759370660 0.833241660 1.040813180 C23 C 0.716742220 0.727033800 1.033856480 C24 C 0.677172850 0.682746550 0.944260380 C25 C 0.682786070 0.749830080 0.863875690 C26 C 0.636041550 0.579805930 0.938296300 C27 C 0.629796600 0.511866270 1.017505090 C28 C 0.711126450 0.662203430 1.110805570 C29 C 0.892768600 1.304866260 0.849277580 C30 C 0.939410110 1.386259660 0.910148550 C31 C 0.921790340 1.257132080 1.037761860 C32 C 0.570930210 1.284791020 0.714729090 C33 C 0.522437650 1.352480860 0.647896800 C34 C 0.543474830 1.202767760 0.531443640 C35 C 0.845543360 0.562756000 0.683580940 C36 C 0.853607950 0.481702200 0.610334300 C37 C 0.768804410 0.610302560 0.505884610 H1 H 0.612632590 1.001775220 0.500489920 H2 H 0.663412000 1.146963430 0.831656220 H3 H 0.686714440 0.806979970 0.492085140 H4 H 0.824275160 0.724136430 0.813404500 H5 H 0.857533530 1.059645440 1.084659750 H6 H 0.803989480 1.142860140 0.744343660 H7 H 0.788277830 0.864020990 1.108672670 H8 H 0.653651220 0.718132140 0.796476820 H9 H 0.935578120 1.244457960 1.111974300 H10 H 0.882250880 1.325199870 0.776293420 H11 H 0.606380910 0.546081090 0.871950500 H12 H 0.738757470 0.688670870 1.180216070 H13 H 0.666811820 0.515690130 1.158951730 H14 H 0.983293770 1.409370760 1.049218480 H15 H 0.816791770 0.458692150 0.469663190 H16 H 0.740669620 0.622925700 0.434916070 H17 H 0.875892370 0.542499860 0.752080800 H18 H 0.478296010 1.348721830 0.508055400 H19 H 0.530157360 1.176431050 0.458794530 H20 H 0.580795330 1.318356590 0.785553330 N1 N 0.950432170 1.352775420 1.005201180 N2 N 0.670621310 0.562604570 1.102220860 N3 N 0.512439340 1.301972920 0.556206400 N4 N 0.811717970 0.515036270 0.522262540 O1 O 0.595359250 0.420381450 1.020635130 O2 O 0.969220040 1.476221670 0.891000660 O3 O 0.490391320 1.443604420 0.659802950 O4 O 0.890280680 0.392130960 0.614444470 #END data_SH1_00949 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 25.1156 _cell_length_b 13.4423 _cell_length_c 13.6143 _cell_angle_alpha 90.0 _cell_angle_beta 58.168 _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 0.253894050 0.257835240 0.058586940 C2 C 0.277201430 0.236757990 0.140423880 C3 C 0.241614990 0.156578510 0.218460230 C4 C 0.254735170 0.125630610 0.299023890 C5 C 0.303688580 0.172918790 0.305552890 C6 C 0.339705580 0.253662700 0.227293770 C7 C 0.324041910 0.283471330 0.143984470 C8 C 0.201201640 0.181135500 0.098228160 C9 C 0.195080570 0.122514400 0.192617600 C10 C 0.150706680 0.049476980 0.241247240 C11 C 0.110564970 0.031535380 0.198280070 C12 C 0.116452800 0.090240320 0.103304040 C13 C 0.163933440 0.166294150 0.055088010 C14 C 0.231858260 0.365398520 0.065244850 C15 C 0.266980260 0.412061300 -0.047092260 C16 C 0.254825120 0.508452600 -0.060688850 C17 C 0.207328530 0.562565360 0.036553820 C18 C 0.171786410 0.516085060 0.149879120 C19 C 0.186399580 0.414390150 0.159625690 C20 C 0.305330840 0.248048790 -0.069553010 C21 C 0.311971730 0.340205260 -0.129633030 C22 C 0.355408830 0.347816250 -0.245216010 C23 C 0.394069740 0.264353980 -0.306015070 C24 C 0.387650510 0.171361680 -0.246120560 C25 C 0.341189190 0.167175320 -0.124355920 C26 C 0.425334800 0.090983700 -0.305819480 C27 C 0.471823400 0.093741760 -0.426976110 C28 C 0.438785600 0.267902320 -0.422969390 C29 C 0.125883760 0.569154870 0.243486780 C30 C 0.110684320 0.670401510 0.235473960 C31 C 0.193064360 0.660259720 0.027757140 C32 C 0.387013600 0.298960930 0.234357750 C33 C 0.403274920 0.270328410 0.316678670 C34 C 0.318960140 0.144634040 0.385380060 C35 C 0.077342220 0.072249420 0.062338630 C36 C 0.029825830 -0.003094560 0.109213160 C37 C 0.064863440 -0.041396490 0.244228570 H1 H 0.228697280 0.065576530 0.358632760 H2 H 0.350406800 0.343556290 0.084911450 H3 H 0.145156600 0.004409120 0.312223610 H4 H 0.169006150 0.210815640 -0.015789170 H5 H 0.280542350 0.545207580 -0.144143840 H6 H 0.160377650 0.378509410 0.243472320 H7 H 0.361322420 0.416198540 -0.292339120 H8 H 0.335735010 0.098426650 -0.078266140 H9 H 0.217178090 0.700674340 -0.053282460 H10 H 0.099157270 0.535254800 0.328202670 H11 H 0.420937380 0.021432030 -0.262060760 H12 H 0.446752010 0.334123020 -0.474366600 H13 H 0.507156290 0.191508930 -0.563630960 H14 H 0.138006580 0.780906990 0.113458770 H15 H -0.005599050 -0.110225450 0.236277800 H16 H 0.057197030 -0.088585470 0.315095830 H17 H 0.081334150 0.115516870 -0.008312800 H18 H 0.376109930 0.169239570 0.448328890 H19 H 0.294584790 0.085211900 0.446965140 H20 H 0.414104440 0.359121050 0.176519810 N1 N 0.148140500 0.709368580 0.120691610 N2 N 0.474516520 0.188243770 -0.477963800 N3 N 0.365242050 0.190441860 0.389583690 N4 N 0.027756580 -0.056656940 0.202089180 O1 O 0.507508530 0.027965600 -0.488322170 O2 O 0.071429950 0.724288180 0.311593730 O3 O 0.443806390 0.304649910 0.330824400 O4 O -0.007135680 -0.025512770 0.080308510 #END data_SH1_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 8.8149 _cell_length_b 22.9481 _cell_length_c 26.1545 _cell_angle_alpha 90.0 _cell_angle_beta 112.2838 _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 0.965416790 0.547810180 0.187136110 C2 C 1.074102840 0.501030900 0.176425650 C3 C 0.975217010 0.460700540 0.134658580 C4 C 1.047802640 0.415376230 0.118758910 C5 C 1.221470920 0.408161390 0.143623650 C6 C 1.321787200 0.448582320 0.185685980 C7 C 1.239373560 0.495605870 0.200974820 C8 C 0.793923970 0.529883720 0.147028200 C9 C 0.803655450 0.478370180 0.116654810 C10 C 0.664268490 0.454879560 0.078509550 C11 C 0.509444400 0.481504190 0.068898020 C12 C 0.498703070 0.533357980 0.099312900 C13 C 0.649121500 0.556391620 0.139044660 C14 C 0.981200310 0.550301680 0.247545180 C15 C 1.031924790 0.607795140 0.270051130 C16 C 1.053534940 0.619604950 0.323557430 C17 C 1.025717160 0.574889860 0.356963420 C18 C 0.974636490 0.516922790 0.334591460 C19 C 0.953605590 0.506713660 0.277993300 C20 C 1.012481800 0.610024730 0.177544720 C21 C 1.051085470 0.644365150 0.227188080 C22 C 1.096376900 0.701360450 0.227735570 C23 C 1.105285210 0.726665390 0.179075580 C24 C 1.066605810 0.692371260 0.128958550 C25 C 1.019521960 0.632533460 0.130526350 C26 C 1.075642330 0.717301630 0.082059710 C27 C 1.122264600 0.776764860 0.079711990 C28 C 1.150441110 0.784113510 0.177305080 C29 C 0.948013330 0.473932040 0.367297170 C30 C 0.968321620 0.483267830 0.423699980 C31 C 1.045687710 0.584420710 0.411353440 C32 C 1.489879070 0.441195210 0.209508430 C33 C 1.574065240 0.394671880 0.194833170 C34 C 1.301363230 0.363084070 0.129119970 C35 C 0.348143820 0.558803820 0.089683890 C36 C 0.197160010 0.536511540 0.050319200 C37 C 0.364521530 0.459587920 0.030796470 H1 H 0.976280650 0.384484820 0.087480700 H2 H 1.312209810 0.526177660 0.232271240 H3 H 0.668265380 0.416213810 0.055151450 H4 H 0.643488220 0.595038240 0.162116380 H5 H 1.091582410 0.662428090 0.341446170 H6 H 0.915572650 0.463744970 0.260606220 H7 H 1.125989960 0.728086530 0.264490480 H8 H 0.990218820 0.606294520 0.093533440 H9 H 1.083424660 0.626257510 0.431367960 H10 H 0.909960850 0.430644670 0.351046700 H11 H 1.047111390 0.692160170 0.044542320 H12 H 1.181326190 0.812816060 0.212712910 H13 H 1.191019470 0.848893710 0.130035600 H14 H 1.033587560 0.548913680 0.481623370 H15 H 0.115050530 0.469177460 -0.005386780 H16 H 0.361080560 0.421139380 0.006324410 H17 H 0.338794990 0.597405900 0.112097830 H18 H 1.522404040 0.324202100 0.142320430 H19 H 1.236316940 0.330981620 0.098182260 H20 H 1.565669460 0.471033480 0.240849880 N1 N 1.018650110 0.541547620 0.441820850 N2 N 1.157811610 0.806778980 0.130959910 N3 N 1.464910550 0.357347380 0.153197290 N4 N 0.220592640 0.485531810 0.022596260 O1 O 1.134423640 0.803282040 0.040931710 O2 O 0.948537940 0.448880970 0.456300760 O3 O 1.720747540 0.383886730 0.212921410 O4 O 0.058124120 0.555158910 0.038418370 #END data_SH1_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 20.5981 _cell_length_b 16.766 _cell_length_c 24.8803 _cell_angle_alpha 90.0 _cell_angle_beta 118.6705 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.467442160 0.708355490 0.949915250 C2 C 0.436845370 0.793320680 0.943039040 C3 C 0.455399160 0.839703250 0.903358210 C4 C 0.433392750 0.917458880 0.890966900 C5 C 0.392077580 0.952449850 0.917417760 C6 C 0.373197560 0.906132720 0.957396520 C7 C 0.397680700 0.824472960 0.968999740 C8 C 0.505446830 0.711177530 0.909927330 C9 C 0.497401830 0.789402950 0.883079470 C10 C 0.527289650 0.805008060 0.845631320 C11 C 0.566390220 0.743680810 0.833248530 C12 C 0.574709570 0.664806530 0.860108670 C13 C 0.542203750 0.651419690 0.899244660 C14 C 0.519917310 0.685108940 1.016600570 C15 C 0.492853620 0.614823990 1.033101020 C16 C 0.531412180 0.583775390 1.090749650 C17 C 0.598416220 0.621134570 1.134425450 C18 C 0.625995680 0.691887640 1.118143710 C19 C 0.583320350 0.722246740 1.056826850 C20 C 0.407541540 0.643823210 0.930092770 C21 C 0.424040570 0.589544860 0.980130030 C22 C 0.377574140 0.527262140 0.972330760 C23 C 0.312810290 0.516226630 0.914586920 C24 C 0.295847240 0.570614700 0.864017130 C25 C 0.346574450 0.635270590 0.874583890 C26 C 0.232972690 0.559393280 0.808283090 C27 C 0.181844660 0.495413320 0.796905710 C28 C 0.263864200 0.454245680 0.904147500 C29 C 0.690951600 0.727603740 1.160788030 C30 C 0.734164500 0.698265410 1.222016700 C31 C 0.639664510 0.592261250 1.193391610 C32 C 0.333170860 0.940600120 0.982782130 C33 C 0.308333470 1.021759520 0.971770430 C34 C 0.368402290 1.030853160 0.906453020 C35 C 0.612677730 0.605835300 0.847814070 C36 C 0.645400320 0.618036330 0.808991900 C37 C 0.597746450 0.756164200 0.795703210 H1 H 0.446620210 0.953574610 0.861313470 H2 H 0.384105640 0.789019520 0.998700610 H3 H 0.522021510 0.863262650 0.824898370 H4 H 0.547853480 0.592964580 0.919682400 H5 H 0.512266620 0.531043950 1.104288970 H6 H 0.603032570 0.774969380 1.043865650 H7 H 0.388717370 0.485658100 1.009185360 H8 H 0.334823740 0.676420320 0.837393540 H9 H 0.623256380 0.539878870 1.209436160 H10 H 0.711963110 0.780281750 1.149135790 H11 H 0.219835330 0.599530150 0.770348420 H12 H 0.272157500 0.410948910 0.939215160 H13 H 0.167802300 0.399743350 0.842123500 H14 H 0.732359230 0.607057510 1.276627460 H15 H 0.657023720 0.707049850 0.757295400 H16 H 0.594245400 0.813054050 0.773795450 H17 H 0.619186870 0.546929230 0.867573180 H18 H 0.312500230 1.119700670 0.923670680 H19 H 0.379982460 1.069679730 0.877262460 H20 H 0.318826260 0.906652650 1.012596260 N1 N 0.702501470 0.628610750 1.233534040 N2 N 0.203354670 0.445304160 0.849362070 N3 N 0.329617670 1.062225030 0.931953380 N4 N 0.634222730 0.697375130 0.784845800 O1 O 0.124987190 0.479705600 0.749948940 O2 O 0.791918460 0.724652480 1.263274860 O3 O 0.272915340 1.058312580 0.991514120 O4 O 0.679924910 0.570814660 0.794956380 #END data_SH1_00952 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.1686 _cell_length_b 11.8236 _cell_length_c 18.3293 _cell_angle_alpha 64.205 _cell_angle_beta 109.196 _cell_angle_gamma 108.7945 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.572654410 0.609530750 0.771056330 C2 C 0.656498730 0.603227330 0.799843840 C3 C 0.693854790 0.677112050 0.731303300 C4 C 0.769152320 0.684469860 0.743334600 C5 C 0.810530970 0.618850040 0.823837410 C6 C 0.773312660 0.544307580 0.893117370 C7 C 0.693909250 0.539615000 0.877189260 C8 C 0.566125540 0.694895880 0.678764940 C9 C 0.638517630 0.733250870 0.657163900 C10 C 0.645442860 0.809974360 0.577593160 C11 C 0.580864610 0.851857550 0.516142490 C12 C 0.507822310 0.813637320 0.537427890 C13 C 0.503517800 0.732730760 0.622113540 C14 C 0.519364510 0.477033700 0.785959750 C15 C 0.470194090 0.456938650 0.837603400 C16 C 0.418022210 0.344549830 0.858636670 C17 C 0.412440860 0.247430280 0.829318220 C18 C 0.461737570 0.266984010 0.777311900 C19 C 0.515747010 0.387047850 0.756932000 C20 C 0.548643410 0.662966070 0.819676340 C21 C 0.488124330 0.570789530 0.858251890 C22 C 0.458106970 0.599068230 0.904801450 C23 C 0.486866760 0.719928500 0.915037030 C24 C 0.547768150 0.813178160 0.876396330 C25 C 0.577430340 0.778744940 0.827970910 C26 C 0.575213810 0.929943380 0.886712570 C27 C 0.546421730 0.965909560 0.934672980 C28 C 0.458621960 0.753573690 0.961478090 C29 C 0.455861090 0.172308020 0.749243520 C30 C 0.402477320 0.052224350 0.768876900 C31 C 0.360677580 0.131906450 0.848666550 C32 C 0.813909740 0.481111150 0.970829650 C33 C 0.892945770 0.484655150 0.987872930 C34 C 0.886807390 0.622977350 0.839537760 C35 C 0.445638680 0.854745010 0.477441840 C36 C 0.448822550 0.935270840 0.392861080 C37 C 0.584626970 0.929565580 0.434692550 H1 H 0.798530350 0.739322740 0.692881350 H2 H 0.665212640 0.484495060 0.928115760 H3 H 0.699181270 0.840128480 0.559776070 H4 H 0.449506990 0.703262040 0.639127800 H5 H 0.380432530 0.327089310 0.897346650 H6 H 0.552985500 0.403321430 0.718217440 H7 H 0.412625610 0.531495890 0.934422270 H8 H 0.622856630 0.847097270 0.798686100 H9 H 0.321764360 0.109228300 0.887019070 H10 H 0.492277290 0.185900530 0.710499040 H11 H 0.620530240 1.000024260 0.858220540 H12 H 0.413280210 0.690006840 0.992428430 H13 H 0.465744770 0.891777480 1.004202270 H14 H 0.318589350 -0.042089750 0.834702810 H15 H 0.526234350 1.024429210 0.318657880 H16 H 0.636711550 0.962587910 0.413381630 H17 H 0.391017370 0.826848640 0.492631930 H18 H 0.980180360 0.563854750 0.926827690 H19 H 0.919020950 0.676160630 0.791604880 H20 H 0.786752810 0.425373540 1.022813650 N1 N 0.356668140 0.042248340 0.820218860 N2 N 0.486765920 0.867940680 0.970068220 N3 N 0.924320450 0.560302490 0.915889900 N4 N 0.522963770 0.967534680 0.378174990 O1 O 0.566059700 1.065515510 0.948016360 O2 O 0.392246360 -0.037769070 0.747816700 O3 O 0.934323900 0.433083190 1.053470010 O4 O 0.398043240 0.977207800 0.334988470 #END data_SH1_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 25.7668 _cell_length_b 14.4288 _cell_length_c 23.036 _cell_angle_alpha 90.0 _cell_angle_beta 107.6464 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223014570 0.557750970 0.085218070 C2 C 0.188666270 0.573923040 0.018893420 C3 C 0.223343700 0.597027370 -0.017909450 C4 C 0.200985510 0.614258730 -0.078705180 C5 C 0.143307220 0.609301950 -0.105528320 C6 C 0.108149020 0.586085150 -0.068772730 C7 C 0.133718960 0.568538360 -0.004950780 C8 C 0.281003500 0.574089910 0.082356200 C9 C 0.279885100 0.597123540 0.020949910 C10 C 0.327386910 0.614470110 0.008167320 C11 C 0.377970830 0.609684340 0.055750610 C12 C 0.379412160 0.586544250 0.117663020 C13 C 0.328245420 0.568889550 0.128748230 C14 C 0.207474460 0.621660390 0.130503880 C15 C 0.192108020 0.567501890 0.175441310 C16 C 0.176712640 0.610867730 0.220313060 C17 C 0.175924090 0.709744050 0.222487170 C18 C 0.191340620 0.764707530 0.177415150 C19 C 0.207233640 0.715684360 0.131079010 C20 C 0.214901510 0.461319150 0.109108560 C21 C 0.196653900 0.469319270 0.162338990 C22 C 0.186872960 0.391372880 0.191021880 C23 C 0.194775800 0.302254620 0.168102310 C24 C 0.213135380 0.293663670 0.114550430 C25 C 0.222875000 0.377891710 0.086004970 C26 C 0.220654020 0.207019460 0.092723840 C27 C 0.211168860 0.122434910 0.120511490 C28 C 0.185487580 0.221091320 0.195311210 C29 C 0.190439130 0.860429420 0.179937130 C30 C 0.174738490 0.910435080 0.225694080 C31 C 0.160703950 0.757244950 0.266880890 C32 C 0.052338160 0.581480180 -0.095202410 C33 C 0.026155230 0.598718290 -0.158623100 C34 C 0.118498220 0.626082660 -0.166801290 C35 C 0.428622070 0.582087100 0.163409320 C36 C 0.479946570 0.599432620 0.153254240 C37 C 0.427255480 0.626576570 0.045399290 H1 H 0.226137980 0.631755750 -0.107340720 H2 H 0.108141930 0.551118570 0.023167060 H3 H 0.327651810 0.631914850 -0.037574920 H4 H 0.328527230 0.551533660 0.174642730 H5 H 0.164982810 0.571781150 0.254602660 H6 H 0.218857920 0.755527090 0.097079370 H7 H 0.173142480 0.395502470 0.231078120 H8 H 0.236589200 0.372830700 0.046022100 H9 H 0.148613500 0.721891240 0.302234630 H10 H 0.201841010 0.901985060 0.146614540 H11 H 0.234307000 0.199855610 0.052897810 H12 H 0.171755650 0.220991670 0.235362740 H13 H 0.186341830 0.079097230 0.192978380 H14 H 0.149133310 0.884526860 0.300506560 H15 H 0.510138370 0.634068590 0.083034880 H16 H 0.429992960 0.644284830 0.000704530 H17 H 0.430146520 0.564925400 0.209642820 H18 H 0.046312590 0.633334520 -0.235740510 H19 H 0.141539150 0.643823180 -0.197542000 H20 H 0.025804950 0.564256660 -0.068255400 N1 N 0.160341520 0.850308440 0.267828160 N2 N 0.193250220 0.138185510 0.172763860 N3 N 0.064136760 0.620937310 -0.190818230 N4 N 0.474231580 0.621575890 0.091027130 O1 O 0.216384410 0.042651850 0.105390080 O2 O 0.172393700 0.994170150 0.232398400 O3 O -0.022367100 0.596675200 -0.186774420 O4 O 0.525589570 0.597536520 0.189818560 #END data_SH1_00954 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4865 _cell_length_b 14.4811 _cell_length_c 24.1526 _cell_angle_alpha 90.0 _cell_angle_beta 92.4601 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.676211030 0.773763710 0.859116980 C2 C 0.654161730 0.709514800 0.809826750 C3 C 0.629505050 0.762882860 0.760855610 C4 C 0.607176670 0.719109320 0.712002240 C5 C 0.608364230 0.620589820 0.709685480 C6 C 0.633114660 0.566419950 0.758805070 C7 C 0.656078890 0.615848930 0.809245760 C8 C 0.661509700 0.869509540 0.833062580 C9 C 0.634010350 0.860853030 0.775082630 C10 C 0.617252160 0.938126850 0.743807760 C11 C 0.627079340 1.027194580 0.768732770 C12 C 0.654731910 1.036442160 0.827064390 C13 C 0.671559290 0.952909430 0.858198710 C14 C 0.615472760 0.756125340 0.908501270 C15 C 0.672230150 0.734451320 0.957427180 C16 C 0.631913250 0.716255320 1.006349250 C17 C 0.533635640 0.718810220 1.008783430 C18 C 0.476068630 0.740579160 0.959709640 C19 C 0.521923390 0.759207350 0.909190890 C20 C 0.773710110 0.759882800 0.885072620 C21 C 0.769124340 0.736748760 0.943080620 C22 C 0.848527650 0.721387580 0.974277430 C23 C 0.935776780 0.728319640 0.949240970 C24 C 0.940930270 0.751576640 0.890881690 C25 C 0.855283580 0.767114490 0.859835340 C26 C 1.025785960 0.758101710 0.867041260 C27 C 1.111739300 0.742875640 0.897263810 C28 C 1.018288080 0.713469820 0.978835110 C29 C 0.380952980 0.742877060 0.962518810 C30 C 0.334083410 0.724529170 1.012409400 C31 C 0.489173050 0.700993160 1.057182000 C32 C 0.634038220 0.471037940 0.756111360 C33 C 0.611392150 0.420638130 0.706299110 C34 C 0.586374200 0.572703880 0.661364060 C35 C 0.664054220 1.123029920 0.850794270 C36 C 0.647608150 1.206927150 0.820481520 C37 C 0.611007590 1.107691220 0.739054020 H1 H 0.588413630 0.757603520 0.674634830 H2 H 0.674713800 0.576593740 0.846291370 H3 H 0.596515780 0.933497360 0.700176050 H4 H 0.692235210 0.958461550 0.901755330 H5 H 0.672993240 0.699790770 1.043685120 H6 H 0.480108970 0.775561610 0.872173800 H7 H 0.846958560 0.703912140 1.017927550 H8 H 0.857784650 0.784538520 0.816261160 H9 H 0.526605260 0.684202460 1.095677570 H10 H 0.337476920 0.759011420 0.926236430 H11 H 1.030389770 0.775368220 0.823639990 H12 H 1.020928060 0.695838140 1.022479260 H13 H 1.159472190 0.709440940 0.976202660 H14 H 0.364617910 0.690736590 1.093902160 H15 H 0.608866450 1.249162500 0.741518350 H16 H 0.590161940 1.107274220 0.695424220 H17 H 0.684599900 1.130677970 0.894173500 H18 H 0.571853430 0.445486360 0.624809460 H19 H 0.567148630 0.607466890 0.622843090 H20 H 0.652362010 0.430069160 0.792427600 N1 N 0.396603460 0.703886450 1.058274270 N2 N 1.099377010 0.720442430 0.954212320 N3 N 0.588058270 0.479990080 0.660382990 N4 N 0.620793830 1.190565340 0.763569930 O1 O 1.190191140 0.746691250 0.880735020 O2 O 0.251163610 0.724536520 1.019774050 O3 O 0.609861380 0.337139040 0.699034730 O4 O 0.653593600 1.286589100 0.836909590 #END data_SH1_00955 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.563 _cell_length_b 23.563 _cell_length_c 23.563 _cell_angle_alpha 116.9676 _cell_angle_beta 116.9676 _cell_angle_gamma 116.9676 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.532366430 0.256159160 0.702857560 C2 C 0.643105590 0.378141760 0.830378230 C3 C 0.701154310 0.459399320 0.848203760 C4 C 0.802090650 0.573519590 0.956105410 C5 C 0.849659500 0.611797390 1.050814800 C6 C 0.791715390 0.530510780 1.033528690 C7 C 0.685614300 0.411238130 0.918186210 C8 C 0.533384870 0.276441900 0.649777800 C9 C 0.633965150 0.397125920 0.737615740 C10 C 0.651882370 0.434302750 0.708878640 C11 C 0.570789840 0.353339030 0.591836310 C12 C 0.469361430 0.231739720 0.502965590 C13 C 0.454462890 0.196983160 0.537713020 C14 C 0.527171430 0.179561480 0.674658720 C15 C 0.428236020 0.080742820 0.618386120 C16 C 0.407170540 0.000972000 0.585649470 C17 C 0.483338490 0.015882120 0.607346930 C18 C 0.583081700 0.115122350 0.663938170 C19 C 0.601452940 0.196672110 0.696729540 C20 C 0.425811880 0.190506170 0.656639410 C21 C 0.366172120 0.087446520 0.607355900 C22 C 0.268422440 0.015958050 0.560992940 C23 C 0.225765530 0.043713020 0.561591870 C24 C 0.285332290 0.147290050 0.611040830 C25 C 0.387919490 0.219728860 0.658773970 C26 C 0.243295450 0.173375310 0.611192460 C27 C 0.141365250 0.102355520 0.564108250 C28 C 0.127281960 -0.025505600 0.515887470 C29 C 0.656300850 0.128737800 0.684536900 C30 C 0.639433150 0.048515710 0.652545080 C31 C 0.466160430 -0.062144340 0.576051160 C32 C 0.838530260 0.568487080 1.125845220 C33 C 0.944017290 0.686815400 1.241225930 C34 C 0.951542010 0.726241270 1.161807780 C35 C 0.391356270 0.154046250 0.389869600 C36 C 0.404724550 0.187010870 0.353653610 C37 C 0.584615170 0.386176760 0.557908930 H1 H 0.847373700 0.636282610 0.971777330 H2 H 0.641199290 0.349386230 0.903661930 H3 H 0.726734700 0.524478530 0.773228020 H4 H 0.379329110 0.106646090 0.472610740 H5 H 0.333464610 -0.073998050 0.543252880 H6 H 0.675403960 0.271217870 0.739035220 H7 H 0.222035200 -0.061961750 0.523451810 H8 H 0.433470520 0.297325460 0.696011560 H9 H 0.394110470 -0.138480340 0.533522950 H10 H 0.730775500 0.202287350 0.726592460 H11 H 0.286976980 0.250254000 0.647782030 H12 H 0.077528650 -0.104237610 0.477338510 H13 H 0.016921930 -0.048470520 0.483976840 H14 H 0.525973360 -0.103531840 0.574315550 H15 H 0.517766130 0.332967150 0.423102430 H16 H 0.657605550 0.474915680 0.618345790 H17 H 0.315585960 0.063354400 0.323063480 H18 H 1.068983060 0.843826050 1.330302450 H19 H 1.000403570 0.792617910 1.182533000 H20 H 0.796094450 0.508700720 1.113917310 N1 N 0.539212820 -0.045950280 0.597527110 N2 N 0.089121190 0.002721120 0.517633360 N3 N 0.994312090 0.759829720 1.249287390 N4 N 0.506944310 0.308152280 0.447180460 O1 O 0.096485100 0.116594040 0.559462200 O2 O 0.697908380 0.051583210 0.666252260 O3 O 0.993182090 0.730022180 1.328792500 O4 O 0.341982660 0.126506600 0.257043360 #END data_SH1_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 37.2112 _cell_length_b 21.8172 _cell_length_c 16.2812 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.527405790 0.249995590 0.716567500 C2 C 0.504734940 0.197192840 0.682179010 C3 C 0.513515910 0.140597160 0.723661600 C4 C 0.496364890 0.087558090 0.702422250 C5 C 0.469795190 0.088440700 0.639155340 C6 C 0.460815610 0.145231620 0.597136100 C7 C 0.479652100 0.199847330 0.621803290 C8 C 0.550068400 0.217507800 0.782109290 C9 C 0.541273350 0.153037260 0.784856000 C10 C 0.558417240 0.115369890 0.839227470 C11 C 0.584992540 0.140076420 0.893138810 C12 C 0.593985040 0.204918740 0.890722550 C13 C 0.575156360 0.242647000 0.832325560 C14 C 0.550063650 0.282471040 0.651007340 C15 C 0.541270620 0.346941600 0.648245300 C16 C 0.558409790 0.384596770 0.593851000 C17 C 0.584984100 0.359880100 0.539944920 C18 C 0.593975870 0.295038270 0.542380220 C19 C 0.575146710 0.257320560 0.600788650 C20 C 0.504746610 0.302809450 0.750967250 C21 C 0.513520470 0.359395240 0.709452130 C22 C 0.496371410 0.412438900 0.730680610 C23 C 0.469805620 0.411567480 0.793955330 C24 C 0.460834970 0.354788120 0.836010510 C25 C 0.479675000 0.300169710 0.811368660 C26 C 0.435060990 0.354448820 0.897198350 C27 C 0.416029720 0.408330560 0.922552910 C28 C 0.451612250 0.463871800 0.817902740 C29 C 0.619756080 0.271568710 0.489907930 C30 C 0.638772430 0.308379890 0.431377370 C31 C 0.603167920 0.395867560 0.483711410 C32 C 0.435044450 0.145579590 0.535942800 C33 C 0.416020170 0.091698890 0.510555940 C34 C 0.451608360 0.036137640 0.615178280 C35 C 0.619762260 0.228379730 0.943209390 C36 C 0.638780840 0.191555730 1.001722060 C37 C 0.603175880 0.104078400 0.949360760 H1 H 0.502470300 0.044451110 0.732636680 H2 H 0.473305450 0.242623790 0.591148250 H3 H 0.552301640 0.066787870 0.842512100 H4 H 0.581510770 0.291111770 0.829645620 H5 H 0.552294800 0.433178550 0.590552770 H6 H 0.581497160 0.208854110 0.603475870 H7 H 0.502470920 0.455538510 0.700441950 H8 H 0.473339660 0.257402890 0.842060100 H9 H 0.598180660 0.444598160 0.477697610 H10 H 0.626650120 0.223375610 0.491226700 H11 H 0.428183080 0.312435560 0.928883380 H12 H 0.456584500 0.508128240 0.789901750 H13 H 0.413545530 0.500241840 0.894753600 H14 H 0.641228570 0.398086590 0.392743870 H15 H 0.641238940 0.101840880 1.040321030 H16 H 0.598188580 0.055346750 0.955357810 H17 H 0.626655710 0.276573410 0.941909830 H18 H 0.413551020 -0.000224590 0.538296570 H19 H 0.456587890 -0.008126190 0.643150800 H20 H 0.428159270 0.187600850 0.504284970 N1 N 0.628043760 0.371389000 0.433747960 N2 N 0.426742310 0.461711940 0.877612980 N3 N 0.426740150 0.038306190 0.555463720 N4 N 0.628048740 0.128548900 0.999338280 O1 O 0.392917420 0.413514640 0.975407710 O2 O 0.661881130 0.292822740 0.382307590 O3 O 0.392909810 0.086523530 0.457694200 O4 O 0.661894450 0.207100490 1.050782240 #END data_SH1_00957 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.2584 _cell_length_b 21.1782 _cell_length_c 21.4672 _cell_angle_alpha 90.0 _cell_angle_beta 127.3197 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348395020 0.872796080 0.341893050 C2 C 0.290335230 0.915982160 0.349981030 C3 C 0.323649260 0.979804950 0.367342240 C4 C 0.281563290 1.026160960 0.376948700 C5 C 0.204694560 1.011147850 0.369744380 C6 C 0.170780560 0.947017280 0.352276220 C7 C 0.217515770 0.899910340 0.342686270 C8 C 0.418414600 0.918772140 0.356491250 C9 C 0.402073130 0.981514400 0.371323540 C10 C 0.456882320 1.029982130 0.385846080 C11 C 0.530168390 1.018241010 0.386253890 C12 C 0.547027600 0.955214340 0.371375270 C13 C 0.487340880 0.905785700 0.356401250 C14 C 0.386081480 0.816831270 0.398899860 C15 C 0.360619560 0.757962780 0.356293640 C16 C 0.387283780 0.701938840 0.395943680 C17 C 0.440315590 0.701970170 0.479493790 C18 C 0.466202120 0.761036410 0.522769850 C19 C 0.436392510 0.818763410 0.478247550 C20 C 0.298724570 0.839599710 0.262189460 C21 C 0.307125180 0.771904480 0.272580890 C22 C 0.267690450 0.733104830 0.208797310 C23 C 0.218277670 0.759827780 0.132058250 C24 C 0.209537950 0.827917510 0.121146480 C25 C 0.252350950 0.866726310 0.190238140 C26 C 0.161523380 0.853309780 0.046568930 C27 C 0.118455200 0.815453850 -0.022875420 C28 C 0.176993910 0.722807460 0.065460100 C29 C 0.517579670 0.760537930 0.603683120 C30 C 0.547863520 0.703573650 0.648994390 C31 C 0.469167830 0.646683240 0.522599210 C32 C 0.096290540 0.932982290 0.345431140 C33 C 0.048908320 0.979219270 0.354779730 C34 C 0.159510160 1.056180410 0.378891610 C35 C 0.618185810 0.944355610 0.371898960 C36 C 0.678293210 0.992938420 0.386684320 C37 C 0.587744970 1.065514160 0.400606040 H1 H 0.305254020 1.074463270 0.390019770 H2 H 0.193176840 0.851828850 0.329634230 H3 H 0.446047290 1.077533920 0.397156160 H4 H 0.498881310 0.858481880 0.345187150 H5 H 0.369048450 0.657080140 0.365321570 H6 H 0.455048300 0.863269340 0.509527210 H7 H 0.273001330 0.682110190 0.215022280 H8 H 0.246556910 0.917607110 0.183232710 H9 H 0.453016870 0.600576810 0.495198690 H10 H 0.537214910 0.804236160 0.636454130 H11 H 0.154608180 0.903924600 0.037800360 H12 H 0.180037970 0.671695240 0.068117330 H13 H 0.100889020 0.721749670 -0.054470450 H14 H 0.539833610 0.607395590 0.632262080 H15 H 0.697995380 1.088029410 0.411202230 H16 H 0.580186720 1.113815910 0.412260380 H17 H 0.631322250 0.897622430 0.360895990 H18 H 0.054690380 1.074008530 0.378588700 H19 H 0.180111920 1.105095860 0.391973690 H20 H 0.070501560 0.885403760 0.332440390 N1 N 0.519000150 0.648117330 0.601162340 N2 N 0.130920700 0.749224460 -0.006013510 N3 N 0.087373510 1.040722550 0.371796270 N4 N 0.656149610 1.053121100 0.400622800 O1 O 0.074626190 0.832483480 -0.091206750 O2 O 0.593140090 0.697387300 0.720082870 O3 O -0.017118130 0.972372670 0.350096670 O4 O 0.742867890 0.988940020 0.388620570 #END data_SH1_00958 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9604 _cell_length_b 17.6972 _cell_length_c 25.4254 _cell_angle_alpha 90.0 _cell_angle_beta 33.5324 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194095620 0.718805750 0.296915370 C2 C 0.133505460 0.707527690 0.379984370 C3 C 0.188593370 0.771740220 0.388057410 C4 C 0.148133770 0.773369490 0.457740080 C5 C 0.051376460 0.711382110 0.522307010 C6 C -0.004515030 0.646564100 0.514618190 C7 C 0.041406250 0.647608350 0.439987060 C8 C 0.289660560 0.796308770 0.258420110 C9 C 0.284201280 0.826106150 0.313623740 C10 C 0.361864200 0.894908150 0.291341190 C11 C 0.448148650 0.937020060 0.213393050 C12 C 0.454172410 0.907388280 0.157511970 C13 C 0.370378660 0.834641810 0.183885890 C14 C 0.322136320 0.655790120 0.222141540 C15 C 0.240833470 0.620353840 0.210897620 C16 C 0.332325660 0.562504850 0.147498090 C17 C 0.508257520 0.537403510 0.092608170 C18 C 0.590948100 0.572803810 0.103539130 C19 C 0.488944610 0.633508990 0.171282890 C20 C 0.031037630 0.715587930 0.327139830 C21 C 0.062580220 0.656968180 0.275194220 C22 C -0.066176020 0.644355760 0.291239390 C23 C -0.231573130 0.689347570 0.359474910 C24 C -0.264265800 0.748448410 0.412023820 C25 C -0.124322670 0.759478570 0.392487280 C26 C -0.424932070 0.791692710 0.477960800 C27 C -0.565760670 0.781545550 0.498369840 C28 C -0.366527470 0.679029520 0.378570200 C29 C 0.761409160 0.548064950 0.050023990 C30 C 0.864958040 0.487743340 -0.017724020 C31 C 0.606937320 0.479129750 0.027415050 C32 C -0.098148320 0.586822990 0.577509710 C33 C -0.145049140 0.584769430 0.652216340 C34 C 0.006865120 0.710037470 0.594139910 C35 C 0.538066490 0.948635420 0.082168010 C36 C 0.622180180 1.021114600 0.054856840 C37 C 0.528898560 1.006922120 0.187694450 H1 H 0.187978580 0.820932690 0.465315270 H2 H 0.000816250 0.599753750 0.433175200 H3 H 0.359606540 0.918544920 0.331687190 H4 H 0.373552960 0.811643790 0.143016600 H5 H 0.274251390 0.534944450 0.137721380 H6 H 0.548446580 0.660577900 0.180398410 H7 H -0.045790170 0.600679800 0.253162190 H8 H -0.146325130 0.803302500 0.430992700 H9 H 0.555832160 0.449582110 0.014683520 H10 H 0.824179830 0.574031300 0.057610200 H11 H -0.450619840 0.835822340 0.517456500 H12 H -0.353643820 0.636326300 0.342764570 H13 H -0.618930840 0.714224580 0.456693920 H14 H 0.843480080 0.413950440 -0.070851690 H15 H 0.667926370 1.096454350 0.095705240 H16 H 0.530804230 1.033265570 0.225356790 H17 H 0.543305380 0.927095250 0.040121120 H18 H -0.116276490 0.650462430 0.706277760 H19 H 0.043098610 0.755903640 0.605075050 H20 H -0.140380480 0.538309900 0.572410290 N1 N 0.772171430 0.456680560 -0.023265640 N2 N -0.520805590 0.722179280 0.443151620 N3 N -0.084242280 0.650969850 0.653870650 N4 N 0.609096130 1.045300430 0.114036570 O1 O -0.712082910 0.816054380 0.554630390 O2 O 1.015523260 0.461284760 -0.068557060 O3 O -0.226767350 0.535465070 0.711481180 O4 O 0.699664990 1.062356470 -0.009833030 #END data_SH1_00959 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.3526 _cell_length_b 9.0182 _cell_length_c 38.9644 _cell_angle_alpha 90.0 _cell_angle_beta 140.3461 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626169860 0.214140260 0.666586640 C2 C 0.697814260 0.160019260 0.723042480 C3 C 0.633861420 0.174143650 0.731391280 C4 C 0.681922170 0.132044300 0.779240190 C5 C 0.795408100 0.074201060 0.820800050 C6 C 0.860291170 0.059657450 0.812685560 C7 C 0.805784070 0.105563330 0.761554880 C8 C 0.514488350 0.260676040 0.643593500 C9 C 0.521602150 0.235769800 0.682740860 C10 C 0.430959200 0.269808020 0.670478450 C11 C 0.329492920 0.329945040 0.618881470 C12 C 0.321715370 0.355315640 0.579277530 C13 C 0.419572140 0.317618190 0.594178780 C14 C 0.682998900 0.340120980 0.667011740 C15 C 0.697201240 0.298092790 0.636635520 C16 C 0.746362040 0.394562770 0.631831850 C17 C 0.783465580 0.536725540 0.656947540 C18 C 0.769442500 0.579794740 0.687580930 C19 C 0.717168830 0.474146750 0.691433540 C20 C 0.609398650 0.095713410 0.632707510 C21 C 0.652137120 0.148431380 0.615631440 C22 C 0.645622450 0.059982100 0.584876720 C23 C 0.596465330 -0.084429810 0.569784550 C24 C 0.553271020 -0.138236190 0.586820870 C25 C 0.562125100 -0.040751980 0.619167210 C26 C 0.505837380 -0.278287940 0.571987310 C27 C 0.496298780 -0.376869810 0.539823200 C28 C 0.587720610 -0.178600640 0.538724980 C29 C 0.805664910 0.717748460 0.711742650 C30 C 0.857868810 0.824339760 0.708358820 C31 C 0.833725170 0.638704750 0.653392560 C32 C 0.970145030 0.003516900 0.853201800 C33 C 1.025804540 -0.042728880 0.904343200 C34 C 0.848241730 0.029919230 0.870000750 C35 C 0.223046190 0.413594760 0.529422810 C36 C 0.124810870 0.451789010 0.513869080 C37 C 0.235213200 0.366398630 0.604325790 H1 H 0.635692610 0.141532550 0.786518710 H2 H 0.852872020 0.095512870 0.754781890 H3 H 0.434138590 0.252154460 0.699169730 H4 H 0.415326430 0.335784630 0.565158620 H5 H 0.758009520 0.365672720 0.609241430 H6 H 0.706021600 0.504333700 0.714120480 H7 H 0.677104880 0.096966860 0.571531620 H8 H 0.530346330 -0.078999210 0.632237730 H9 H 0.847497340 0.615947250 0.631393780 H10 H 0.795618270 0.750899560 0.734629240 H11 H 0.473438600 -0.319404590 0.584454700 H12 H 0.617692070 -0.147630250 0.524276260 H13 H 0.535043690 -0.382147660 0.502376400 H14 H 0.904556220 0.845661120 0.674615910 H15 H 0.072217460 0.449197500 0.545183480 H16 H 0.233540200 0.351201950 0.631303100 H17 H 0.216373610 0.432909330 0.499656810 H18 H 0.993132790 -0.056262560 0.944291810 H19 H 0.806256770 0.036848690 0.879507580 H20 H 1.019173840 -0.007772450 0.847575730 N1 N 0.867818050 0.771657550 0.677426020 N2 N 0.541091230 -0.313901790 0.525130900 N3 N 0.955101880 -0.024094870 0.908376570 N4 N 0.140864250 0.422794380 0.555500540 O1 O 0.456352800 -0.501965830 0.524372810 O2 O 0.892953580 0.948506050 0.727882000 O3 O 1.121727950 -0.093565420 0.942824720 O4 O 0.033770370 0.503565850 0.471324520 #END data_SH1_00960 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 23.0979 _cell_length_b 14.6014 _cell_length_c 12.6714 _cell_angle_alpha 118.9804 _cell_angle_beta 53.7487 _cell_angle_gamma 87.6479 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771439590 0.303865320 0.171623160 C2 C 0.732605760 0.431169580 0.326108050 C3 C 0.785988020 0.445717390 0.351254670 C4 C 0.763115770 0.552881140 0.482582120 C5 C 0.686349040 0.650068580 0.594439120 C6 C 0.632303970 0.636088570 0.569912140 C7 C 0.659244060 0.521401570 0.429670100 C8 C 0.852689550 0.247280490 0.111253050 C9 C 0.859521620 0.333118360 0.219685550 C10 C 0.927505050 0.301160180 0.188447480 C11 C 0.991539690 0.182750930 0.048366740 C12 C 0.985088490 0.095877920 -0.061312030 C13 C 0.912223610 0.134000020 -0.022967270 C14 C 0.719680500 0.241172720 0.212463490 C15 C 0.701383210 0.201639030 0.111654370 C16 C 0.655700480 0.143375660 0.128138280 C17 C 0.626275780 0.121886040 0.245265010 C18 C 0.644453540 0.161409840 0.347142420 C19 C 0.692810120 0.222399510 0.325030990 C20 C 0.780769820 0.295867970 0.036685640 C21 C 0.738787770 0.235134580 0.004023760 C22 C 0.739317810 0.218259750 -0.112474990 C23 C 0.781495920 0.260927100 -0.201406980 C24 C 0.823886280 0.322130370 -0.169202210 C25 C 0.821499920 0.337632250 -0.045274120 C26 C 0.864540440 0.363113590 -0.256016110 C27 C 0.867584710 0.348528520 -0.379763050 C28 C 0.784010330 0.246325560 -0.320581850 C29 C 0.615663320 0.140136980 0.460194000 C30 C 0.567454440 0.079607500 0.483954670 C31 C 0.579806590 0.063343470 0.267080020 C32 C 0.558084560 0.730782230 0.678989620 C33 C 0.530233480 0.845554850 0.819228280 C34 C 0.660121050 0.760446190 0.729377240 C35 C 1.047460480 -0.018562610 -0.196647330 C36 C 1.120417470 -0.058132410 -0.236790040 C37 C 1.061676740 0.145579310 0.010876230 H1 H 0.802100290 0.566109770 0.504211570 H2 H 0.619740460 0.509331500 0.409413460 H3 H 0.934125960 0.363956040 0.267979920 H4 H 0.906343400 0.070422990 -0.103378200 H5 H 0.641104040 0.112780900 0.053912240 H6 H 0.706968980 0.252531780 0.399944080 H7 H 0.708257810 0.172922010 -0.139325960 H8 H 0.852779480 0.383059650 -0.019613240 H9 H 0.563374650 0.030839710 0.196487570 H10 H 0.628850440 0.169175650 0.536613310 H11 H 0.896281850 0.408780540 -0.232995400 H12 H 0.754135790 0.201813750 -0.352505700 H13 H 0.825666090 0.276316180 -0.489400890 H14 H 0.518933320 0.001391810 0.393356520 H15 H 1.172106930 0.007170940 -0.148245670 H16 H 1.071599130 0.204347700 0.085806790 H17 H 1.043267730 -0.083903450 -0.279055260 H18 H 0.568874030 0.930844150 0.931121250 H19 H 0.696449210 0.778781800 0.757059890 H20 H 0.517406830 0.721324060 0.661857760 N1 N 0.552936590 0.044336220 0.378189470 N2 N 0.824149250 0.287390540 -0.402327580 N3 N 0.587594360 0.850301050 0.832604020 N4 N 1.120950410 0.033634020 -0.121735600 O1 O 0.901301820 0.380734330 -0.463652330 O2 O 0.538890670 0.056011170 0.579297580 O3 O 0.466414920 0.935016130 0.923083940 O4 O 1.179067500 -0.156191200 -0.352066310 #END data_SH1_00961 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4987 _cell_length_b 14.4887 _cell_length_c 35.4845 _cell_angle_alpha 90.0 _cell_angle_beta 51.2716 _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 0.292774400 0.435721850 0.466805590 C2 C 0.426899880 0.420207970 0.432987660 C3 C 0.466188150 0.398003110 0.460612350 C4 C 0.583167710 0.381479800 0.437492930 C5 C 0.666047870 0.386299610 0.386016790 C6 C 0.627152130 0.408605310 0.357973850 C7 C 0.502973870 0.425411560 0.384055420 C8 C 0.259676880 0.420007610 0.516686550 C9 C 0.363791160 0.397874300 0.511863740 C10 C 0.354251950 0.381188860 0.552068010 C11 C 0.241062410 0.385750990 0.598724370 C12 C 0.135885190 0.407988150 0.603857800 C13 C 0.150682320 0.424990760 0.560383690 C14 C 0.257236120 0.531346190 0.461217710 C15 C 0.179780610 0.522485800 0.448842320 C16 C 0.137410080 0.599627000 0.442140450 C17 C 0.170082160 0.688757950 0.447439440 C18 C 0.247997040 0.698209950 0.459892940 C19 C 0.290233160 0.614811300 0.466561360 C20 C 0.227305830 0.371314500 0.456318290 C21 C 0.161456560 0.424492830 0.445840460 C22 C 0.096446910 0.380557320 0.435427580 C23 C 0.094052150 0.282058750 0.434967420 C24 C 0.160103230 0.228079860 0.445478290 C25 C 0.227183080 0.277673140 0.456235190 C26 C 0.157191570 0.132715460 0.444930000 C27 C 0.090966170 0.082153630 0.434303560 C28 C 0.029801460 0.234014360 0.424658840 C29 C 0.279084470 0.784856480 0.464941260 C30 C 0.237952870 0.868623010 0.458444170 C31 C 0.129802590 0.769127300 0.441087350 C32 C 0.708152490 0.413105270 0.308135140 C33 C 0.832057770 0.396604960 0.281549900 C34 C 0.785437910 0.370233230 0.360752370 C35 C 0.026683960 0.412220330 0.649212160 C36 C 0.010218710 0.395519730 0.692881050 C37 C 0.226264360 0.369502410 0.640620480 H1 H 0.614933570 0.364666460 0.457407960 H2 H 0.472354450 0.442136460 0.363740860 H3 H 0.431089190 0.364421930 0.549423190 H4 H 0.073232330 0.441677540 0.563510190 H5 H 0.079113540 0.594843540 0.432824580 H6 H 0.348431060 0.620516030 0.475856620 H7 H 0.046216450 0.418906100 0.427433190 H8 H 0.276978260 0.238561960 0.464167550 H9 H 0.071467400 0.768556870 0.431774510 H10 H 0.337015140 0.792654220 0.474205700 H11 H 0.206036000 0.091888710 0.452700790 H12 H -0.021936740 0.268629600 0.416415470 H13 H -0.018131520 0.106702990 0.416880340 H14 H 0.132056080 0.910567910 0.441579980 H15 H 0.108705510 0.362265740 0.714535260 H16 H 0.299725380 0.352502170 0.640176670 H17 H -0.052150650 0.428713130 0.653432470 H18 H 0.948718660 0.363370310 0.294108200 H19 H 0.822128310 0.353184780 0.378712280 H20 H 0.680130510 0.429647260 0.286921780 N1 N 0.161970450 0.852064640 0.446303370 N2 N 0.029162740 0.141324880 0.424474780 N3 N 0.861426720 0.375242870 0.312316170 N4 N 0.118722780 0.374255560 0.684038920 O1 O 0.081861550 -0.001346190 0.432773910 O2 O 0.259351160 0.948323440 0.461923330 O3 O 0.911187830 0.398624590 0.237894560 O4 O -0.081187720 0.397312100 0.734580030 #END data_SH1_00962 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.7412 _cell_length_b 19.2342 _cell_length_c 9.009 _cell_angle_alpha 90.0 _cell_angle_beta 134.9992 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499943900 0.203002370 0.500031090 C2 C 0.551971660 0.253140630 0.430337620 C3 C 0.531817530 0.324308170 0.457382470 C4 C 0.571171240 0.377630220 0.404645120 C5 C 0.632134630 0.362589970 0.322875770 C6 C 0.652747870 0.291089390 0.295231450 C7 C 0.609534230 0.236804380 0.353180260 C8 C 0.447930050 0.253137960 0.569747860 C9 C 0.468118690 0.324306740 0.542761010 C10 C 0.428773950 0.377626040 0.595520780 C11 C 0.367788600 0.362579800 0.677255850 C12 C 0.347146070 0.291077650 0.704846930 C13 C 0.390348750 0.236796200 0.646875060 C14 C 0.378231450 0.152866100 0.326276550 C15 C 0.425447230 0.081697790 0.393583760 C16 C 0.333368740 0.028379170 0.262101080 C17 C 0.190634850 0.043425840 0.058419990 C18 C 0.142356960 0.114927710 -0.010391640 C19 C 0.243505110 0.169208510 0.134019250 C20 C 0.621674160 0.152864510 0.673767120 C21 C 0.574517910 0.081696660 0.606361520 C22 C 0.666628980 0.028374780 0.737778070 C23 C 0.809339390 0.043416320 0.941491570 C24 C 0.857554730 0.114916250 1.010413020 C25 C 0.756371620 0.169201460 0.866072220 C26 C 0.996001210 0.128910830 1.208018200 C27 C 1.098205250 0.075590460 1.353803780 C28 C 0.907043480 -0.008491100 1.080857340 C29 C 0.003894040 0.128928810 -0.207966590 C30 C -0.098266110 0.075612880 -0.353834700 C31 C 0.092961910 -0.008477230 -0.081011350 C32 C 0.711870200 0.277095550 0.215889180 C33 C 0.755510720 0.330416060 0.157348030 C34 C 0.673855320 0.414497500 0.266916620 C35 C 0.287998980 0.277077680 0.784151430 C36 C 0.244358190 0.330395210 0.842698810 C37 C 0.326057790 0.414483780 0.733209320 H1 H 0.557157080 0.431528770 0.423448820 H2 H 0.624108490 0.183169560 0.333657220 H3 H 0.442813870 0.431525770 0.576764860 H4 H 0.375758370 0.183159290 0.666357120 H5 H 0.366199330 -0.025520630 0.308888560 H6 H 0.209402630 0.222846070 0.085401510 H7 H 0.633844730 -0.025523800 0.690909660 H8 H 0.790432880 0.222836690 0.914784070 H9 H 0.119741720 -0.063144520 -0.042845970 H10 H -0.033115830 0.181962550 -0.260708280 H11 H 1.032966250 0.181942590 1.260852130 H12 H 0.880307810 -0.063157440 1.042607620 H13 H 1.111494730 -0.031182050 1.372588090 H14 H -0.111472050 -0.031159250 -0.372779110 H15 H 0.238703800 0.437167500 0.850282750 H16 H 0.337498920 0.469150680 0.717891320 H17 H 0.272174530 0.224044530 0.805302320 H18 H 0.761166240 0.437189960 0.149785840 H19 H 0.662426050 0.469163400 0.282261760 H20 H 0.727678070 0.224064150 0.194702370 N1 N -0.040644820 0.007186670 -0.271657880 N2 N 1.040633030 0.007166840 1.271529870 N3 N 0.730909260 0.398840150 0.190363570 N4 N 0.268987170 0.398820750 0.809734880 O1 O 1.222349360 0.081685220 1.530980470 O2 O -0.222401090 0.081712620 -0.531011370 O3 O 0.808533700 0.324320510 0.086218790 O4 O 0.191315860 0.324296630 0.913788340 #END data_SH1_00963 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.9644 _cell_length_b 25.3307 _cell_length_c 17.7356 _cell_angle_alpha 90.0 _cell_angle_beta 103.7284 _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 0.008315860 0.094444510 0.378400340 C2 C -0.045014570 0.056375670 0.433940270 C3 C -0.024330710 0.002335600 0.412414990 C4 C -0.064687390 -0.038151330 0.454431230 C5 C -0.127247930 -0.026728220 0.519536420 C6 C -0.148390760 0.027564760 0.541547700 C7 C -0.104047330 0.068782720 0.495400260 C8 C 0.061651910 0.056373090 0.322866290 C9 C 0.040994170 0.002333870 0.344403920 C10 C 0.081355230 -0.038154470 0.302390390 C11 C 0.143894240 -0.026732220 0.237277900 C12 C 0.165014410 0.027560110 0.215256740 C13 C 0.120666420 0.068779200 0.261400170 C14 C -0.117821550 0.132515800 0.337089620 C15 C -0.068951340 0.186554920 0.353138950 C16 C -0.164400320 0.227042240 0.321894730 C17 C -0.312269760 0.215618890 0.273428690 C18 C -0.362231970 0.161326500 0.257015760 C19 C -0.257397790 0.120108450 0.291343390 C20 C 0.134450380 0.132513710 0.419726610 C21 C 0.085521390 0.186553760 0.403742790 C22 C 0.180932300 0.227041060 0.435025500 C23 C 0.328823110 0.215617740 0.483466850 C24 C 0.378852620 0.161325520 0.499809110 C25 C 0.274059300 0.120106850 0.465440280 C26 C 0.522308610 0.150697230 0.546808830 C27 C 0.628150470 0.191183250 0.581527520 C28 C 0.430004220 0.255030930 0.516657170 C29 C -0.505668160 0.150697010 0.209996910 C30 C -0.611560610 0.191182420 0.175329120 C31 C -0.413488770 0.255031420 0.240275770 C32 C -0.209093600 0.038193240 0.604697890 C33 C -0.253889720 -0.002292330 0.651306400 C34 C -0.170068540 -0.066140950 0.564092790 C35 C 0.225692970 0.038187990 0.152098190 C36 C 0.270481640 -0.002299190 0.105490050 C37 C 0.186699110 -0.066145970 0.192717910 H1 H -0.050306800 -0.079078370 0.439464240 H2 H -0.118978960 0.109509530 0.510957030 H3 H 0.066997310 -0.079081180 0.317365450 H4 H 0.135580110 0.109506320 0.245840460 H5 H -0.130428740 0.267969170 0.333057760 H6 H -0.292698350 0.079380660 0.279752520 H7 H 0.146911430 0.267967960 0.423914700 H8 H 0.309418910 0.079379920 0.476979120 H9 H -0.385776340 0.296541190 0.249380920 H10 H -0.543962070 0.110427750 0.197412260 H11 H 0.560660410 0.110428480 0.559339350 H12 H 0.402240150 0.296540720 0.507603520 H13 H 0.641796150 0.272257940 0.586085170 H14 H -0.625303590 0.272257170 0.170868940 H15 H 0.276272050 -0.083374130 0.099453730 H16 H 0.174972460 -0.107655330 0.204930210 H17 H 0.241883150 0.078456600 0.135217010 H18 H -0.259688180 -0.083368000 0.657342190 H19 H -0.158334380 -0.107650550 0.551884080 H20 H -0.225298060 0.078461930 0.621574490 N1 N -0.551895310 0.243139260 0.194906270 N2 N 0.568427040 0.243139680 0.562008200 N3 N -0.228637430 -0.054249440 0.625030100 N4 N 0.245251530 -0.054255200 0.131775260 O1 O 0.756776390 0.186553680 0.623675610 O2 O -0.740188130 0.186552430 0.133187800 O3 O -0.308310250 0.002338530 0.707934570 O4 O 0.324874510 0.002329250 0.048858260 #END data_SH1_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 24.19 _cell_length_b 19.3431 _cell_length_c 25.3859 _cell_angle_alpha 90.0 _cell_angle_beta 51.5614 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165154900 0.236087090 0.375857480 C2 C 0.176982960 0.280998600 0.417851670 C3 C 0.243643550 0.264008900 0.402781240 C4 C 0.264691240 0.298054620 0.434761250 C5 C 0.220501670 0.350359810 0.483020910 C6 C 0.153340000 0.367739380 0.498445050 C7 C 0.133593760 0.330366840 0.463369500 C8 C 0.232174860 0.191640890 0.335203710 C9 C 0.277441670 0.209295500 0.352169930 C10 C 0.340249230 0.175741510 0.321615040 C11 C 0.360776260 0.123290850 0.272960330 C12 C 0.315487030 0.105245600 0.255630720 C13 C 0.249864490 0.142116490 0.289255080 C14 C 0.097036280 0.193376500 0.418651020 C15 C 0.052183320 0.209546420 0.400873510 C16 C -0.011459620 0.177170110 0.433054940 C17 C -0.033259240 0.127406990 0.484196660 C18 C 0.011608840 0.110865740 0.502353030 C19 C 0.078141370 0.146415550 0.466953600 C20 C 0.154421550 0.278350930 0.331729060 C21 C 0.087321050 0.261581100 0.347649880 C22 C 0.067090700 0.293499170 0.314071360 C23 C 0.112560950 0.343380300 0.263314730 C24 C 0.180173360 0.360520570 0.247018510 C25 C 0.199029590 0.325435670 0.283838690 C26 C 0.223809170 0.408912600 0.197779410 C27 C 0.205948780 0.444360600 0.160612880 C28 C 0.094751710 0.377263450 0.227772460 C29 C -0.010003400 0.062586810 0.551951690 C30 C -0.076019330 0.026690550 0.587730700 C31 C -0.097097730 0.093077660 0.518379270 C32 C 0.110938870 0.418475500 0.545272860 C33 C 0.129694650 0.456214000 0.580683010 C34 C 0.239167550 0.386441160 0.516883070 C35 C 0.335870550 0.054372570 0.208436750 C36 C 0.400964370 0.017123100 0.174456220 C37 C 0.423735810 0.087681680 0.240492450 H1 H 0.314512390 0.286261480 0.424342080 H2 H 0.083691460 0.342636490 0.474224160 H3 H 0.375197330 0.188037270 0.333468280 H4 H 0.215411900 0.129351270 0.276972870 H5 H -0.046121840 0.188395710 0.420639930 H6 H 0.112293480 0.134747510 0.479825360 H7 H 0.016962920 0.281821180 0.325083150 H8 H 0.249257040 0.337554390 0.272358810 H9 H -0.133785650 0.102184950 0.508108250 H10 H 0.022995790 0.049896370 0.565842590 H11 H 0.274240320 0.422046320 0.185264110 H12 H 0.045441900 0.367695980 0.236620550 H13 H 0.125076650 0.448542490 0.154510770 H14 H -0.163111730 0.021607380 0.591051040 H15 H 0.487919470 0.012756340 0.171395550 H16 H 0.460653500 0.097757120 0.250310030 H17 H 0.302551570 0.040547420 0.195176010 H18 H 0.210653480 0.461559340 0.586603100 H19 H 0.288222180 0.376870700 0.508525490 H20 H 0.060853610 0.431809410 0.557120060 N1 N -0.116258710 0.046502060 0.566267720 N2 N 0.138550520 0.423967770 0.180289820 N3 N 0.196560610 0.435389920 0.562038100 N4 N 0.441711080 0.038583770 0.194924240 O1 O 0.239997930 0.487726460 0.116379890 O2 O -0.100481600 -0.016613650 0.632129640 O3 O 0.096750650 0.501740500 0.622755010 O4 O 0.424312390 -0.028464000 0.132232380 #END data_SH1_00965 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.8504 _cell_length_b 12.2477 _cell_length_c 18.2229 _cell_angle_alpha 90.0 _cell_angle_beta 130.1541 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168072690 0.612976390 0.432913330 C2 C 0.095451010 0.591580320 0.411612400 C3 C 0.054838280 0.692114640 0.385713910 C4 C -0.011781620 0.691596350 0.363804160 C5 C -0.040890600 0.591355970 0.366676940 C6 C -0.000327800 0.489850440 0.392676180 C7 C 0.069593890 0.494781300 0.415118010 C8 C 0.164590270 0.736455490 0.416415490 C9 C 0.097172100 0.780825410 0.388648690 C10 C 0.082857540 0.889912580 0.370361980 C11 C 0.134805060 0.959525110 0.378842930 C12 C 0.202777250 0.915446040 0.406757220 C13 C 0.215251860 0.799987700 0.425238160 C14 C 0.235626710 0.577726190 0.534147210 C15 C 0.278178530 0.499103620 0.529047390 C16 C 0.340959230 0.456753920 0.611440380 C17 C 0.364152120 0.490628170 0.702312080 C18 C 0.321606430 0.569733510 0.708002040 C19 C 0.255893980 0.611877190 0.619115160 C20 C 0.176609090 0.546120670 0.369466080 C21 C 0.242038640 0.479747280 0.428207310 C22 C 0.260165960 0.413476580 0.386005810 C23 C 0.214153840 0.410266590 0.283796110 C24 C 0.148216150 0.476842440 0.224212350 C25 C 0.131560920 0.545283100 0.272182060 C26 C 0.104028960 0.473110130 0.125286630 C27 C 0.119702510 0.405513480 0.076265550 C28 C 0.229846520 0.344694140 0.237285860 C29 C 0.344558900 0.601993330 0.796376380 C30 C 0.409782490 0.560957510 0.885587130 C31 C 0.427220430 0.450462640 0.787947710 C32 C -0.029013620 0.393220860 0.395248670 C33 C -0.098490090 0.386704360 0.373155240 C34 C -0.108017510 0.586078720 0.345202440 C35 C 0.252714150 0.983578800 0.414751590 C36 C 0.241260470 1.098660610 0.396656770 C37 C 0.123149670 1.070492440 0.361200530 H1 H -0.043370550 0.765993820 0.344133310 H2 H 0.100615240 0.419886600 0.434656520 H3 H 0.032630110 0.925260280 0.349388710 H4 H 0.265643860 0.765668880 0.446140400 H5 H 0.373894920 0.397585210 0.609560870 H6 H 0.223463390 0.670937300 0.621957260 H7 H 0.309008450 0.362828580 0.428511680 H8 H 0.082611880 0.595506620 0.228906860 H9 H 0.462207760 0.391304890 0.790447230 H10 H 0.313295400 0.660828040 0.801406850 H11 H 0.054830430 0.522331930 0.080279730 H12 H 0.277803010 0.292472430 0.275992820 H13 H 0.197485740 0.295004570 0.107555390 H14 H 0.494002690 0.453930110 0.934779490 H15 H 0.163985900 1.215236670 0.356678540 H16 H 0.074060200 1.110219710 0.340068190 H17 H 0.303470310 0.951600000 0.435479800 H18 H -0.183280190 0.487536920 0.332652450 H19 H -0.141905740 0.657660240 0.325121960 H20 H 0.000728380 0.317217730 0.414505300 N1 N 0.447733140 0.483783300 0.872411100 N2 N 0.185574470 0.343285790 0.141018820 N3 N -0.134063670 0.490643890 0.348493260 N4 N 0.172969400 1.134042200 0.369725030 O1 O 0.084976130 0.395589490 -0.010004950 O2 O 0.435249850 0.583288910 0.967258880 O3 O -0.129110930 0.306627260 0.373023590 O4 O 0.281138690 1.166320530 0.401399660 #END data_SH1_00966 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4307 _cell_length_b 21.6033 _cell_length_c 15.699 _cell_angle_alpha 90.0 _cell_angle_beta 118.9132 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.926852950 0.825022280 0.717032030 C2 C 0.887940310 0.873248360 0.764235350 C3 C 0.967414130 0.920478150 0.812082030 C4 C 0.948914840 0.968159040 0.859035550 C5 C 0.850834690 0.970979560 0.860497960 C6 C 0.770472660 0.923611200 0.812497050 C7 C 0.793834700 0.874358460 0.764042530 C8 C 1.037025900 0.849756520 0.743036170 C9 C 1.058701370 0.906095730 0.799095700 C10 C 1.152990300 0.936006830 0.830000150 C11 C 1.229694020 0.911290760 0.806583630 C12 C 1.208430430 0.854606480 0.750189360 C13 C 1.107912110 0.824866100 0.719380800 C14 C 0.928828870 0.758974860 0.753701130 C15 C 0.863622210 0.718664700 0.673338280 C16 C 0.854166690 0.657501090 0.689852230 C17 C 0.908996290 0.633772730 0.786747620 C18 C 0.974773000 0.674067620 0.867990050 C19 C 0.982102070 0.738134590 0.846723920 C20 C 0.853590240 0.818116650 0.607147930 C21 C 0.817547740 0.754879660 0.583598930 C22 C 0.751159570 0.738461350 0.489232600 C23 C 0.717747240 0.784075900 0.414301620 C24 C 0.753700100 0.847811820 0.437454330 C25 C 0.823586910 0.862727210 0.537978080 C26 C 0.720852580 0.891628600 0.364332170 C27 C 0.651330870 0.877663190 0.263901970 C28 C 0.650621820 0.770045300 0.317611070 C29 C 1.027543550 0.650616190 0.961548040 C30 C 1.021207810 0.587005290 0.984131590 C31 C 0.902290740 0.572280130 0.807652260 C32 C 0.675758170 0.926777140 0.814360020 C33 C 0.651090700 0.975424390 0.862203180 C34 C 0.827917950 1.018165360 0.906915500 C35 C 1.283256800 0.831066870 0.727901800 C36 C 1.383713170 0.860006940 0.757920620 C37 C 1.326394830 0.939633370 0.835969550 H1 H 1.007311870 1.004210510 0.895527970 H2 H 0.734835160 0.838625540 0.727847730 H3 H 1.171200530 0.978393230 0.872199990 H4 H 1.090672810 0.782546580 0.677264060 H5 H 0.805683900 0.626260400 0.630754130 H6 H 1.030785550 0.768875400 0.906400490 H7 H 0.722957490 0.691280820 0.469634580 H8 H 0.851215540 0.910026490 0.556609020 H9 H 0.855138580 0.539011120 0.751632040 H10 H 1.076707040 0.680211490 1.022526370 H11 H 0.747145650 0.939194140 0.380781050 H12 H 0.619998630 0.723775540 0.293815610 H13 H 0.571266770 0.803205460 0.177993660 H14 H 0.949369470 0.506111490 0.914147300 H15 H 1.467700260 0.936415390 0.834728270 H16 H 1.348856220 0.981990910 0.878212960 H17 H 1.268221140 0.788908110 0.685970050 H18 H 0.718875720 1.054387550 0.941313770 H19 H 0.883158330 1.055358770 0.944493360 H20 H 0.615415360 0.891761700 0.778860280 N1 N 0.954740840 0.551218270 0.899501940 N2 N 0.620457550 0.813892340 0.248627260 N3 N 0.734992320 1.019654110 0.907137260 N4 N 1.397065170 0.915352570 0.812889740 O1 O 0.617283920 0.912257480 0.193625460 O2 O 1.063913120 0.561285560 1.063310430 O3 O 0.570745840 0.982960110 0.868578840 O4 O 1.455392890 0.843594270 0.742656360 #END data_SH1_00967 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.0914 _cell_length_b 14.9663 _cell_length_c 24.9695 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.820925730 0.840577740 0.487086020 C2 C 0.758569890 0.859732500 0.482455220 C3 C 0.732842740 0.797314040 0.445953700 C4 C 0.677192080 0.802469040 0.435942130 C5 C 0.644743590 0.869745640 0.461709890 C6 C 0.670350950 0.932796110 0.498498250 C7 C 0.729118270 0.924526900 0.507687720 C8 C 0.828055450 0.760563650 0.449332130 C9 C 0.775390210 0.736585840 0.425674010 C10 C 0.772309510 0.666706330 0.390607680 C11 C 0.821329100 0.617698350 0.377551850 C12 C 0.874480220 0.641447770 0.401206410 C13 C 0.875505110 0.715609490 0.437908060 C14 C 0.857332600 0.920760590 0.471952210 C15 C 0.893096100 0.944695170 0.516130550 C16 C 0.929107340 1.014710860 0.511187210 C17 C 0.931151470 1.063889730 0.462223670 C18 C 0.895283550 1.040181120 0.417587220 C19 C 0.858082880 0.965883340 0.424831010 C20 C 0.839734160 0.821261350 0.544614360 C21 C 0.882318590 0.883770460 0.560624890 C22 C 0.905013060 0.878512480 0.610658940 C23 C 0.886413710 0.811051500 0.646895800 C24 C 0.843570700 0.747905970 0.631060970 C25 C 0.821006940 0.756274890 0.577911740 C26 C 0.825851480 0.682833910 0.666467900 C27 C 0.847807350 0.673468360 0.719514060 C28 C 0.907917450 0.802666010 0.698001530 C29 C 0.897596880 1.088244070 0.370340370 C30 C 0.934336570 1.162376180 0.362386730 C31 C 0.966795470 1.135314830 0.455011870 C32 C 0.638547140 0.997702430 0.523237800 C33 C 0.580021540 1.006973860 0.514592110 C34 C 0.588280430 0.878039920 0.453050220 C35 C 0.921702910 0.593541020 0.388293310 C36 C 0.921499000 0.519552350 0.351859740 C37 C 0.820620660 0.546405100 0.342324160 H1 H 0.656872250 0.756389720 0.408695630 H2 H 0.748925500 0.970964710 0.535000810 H3 H 0.733259890 0.647351480 0.372292170 H4 H 0.914775150 0.734285790 0.455937280 H5 H 0.956403110 1.034038690 0.543771930 H6 H 0.831020320 0.947241760 0.391977630 H7 H 0.937052290 0.924656350 0.623658750 H8 H 0.789024870 0.709758730 0.565404260 H9 H 0.994954550 1.157574200 0.486114910 H10 H 0.871082660 1.071144410 0.336874280 H11 H 0.793986940 0.635508360 0.655082380 H12 H 0.939939010 0.846811030 0.713131350 H13 H 0.905611780 0.732923480 0.768617950 H14 H 0.994075810 1.232615590 0.403581590 H15 H 0.866471980 0.449363500 0.304923600 H16 H 0.782874590 0.524129390 0.322857290 H17 H 0.961467860 0.610667130 0.405674310 H18 H 0.517442150 0.947560220 0.471256010 H19 H 0.565812740 0.833956310 0.426302270 H20 H 0.657195830 1.044955210 0.550688640 N1 N 0.967841220 1.180385480 0.408511580 N2 N 0.889633290 0.738569600 0.731255650 N3 N 0.558777950 0.941975500 0.477834330 N4 N 0.867373260 0.501485150 0.330775180 O1 O 0.835470070 0.619042580 0.753991680 O2 O 0.939954260 1.209404310 0.322756940 O3 O 0.547949840 1.061253490 0.534050660 O4 O 0.960285410 0.472686690 0.337550350 #END data_SH1_00968 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.4488 _cell_length_b 17.7924 _cell_length_c 20.5656 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406801660 0.221399060 0.024658200 C2 C 0.364981640 0.283488740 0.038956450 C3 C 0.332214060 0.263721490 0.094865490 C4 C 0.292252640 0.311423810 0.116117900 C5 C 0.283123130 0.380709130 0.082803450 C6 C 0.315944010 0.400982420 0.026498370 C7 C 0.357525700 0.348791260 0.006064620 C8 C 0.394413460 0.164071440 0.078368780 C9 C 0.350238440 0.190600710 0.119001710 C10 C 0.332549010 0.147959440 0.170076530 C11 C 0.357938220 0.077241500 0.182979860 C12 C 0.402421080 0.050176710 0.142291840 C13 C 0.419530970 0.097214240 0.089092770 C14 C 0.401669680 0.188711270 -0.044076950 C15 C 0.452633270 0.197122030 -0.078891240 C16 C 0.457064400 0.171673150 -0.141335780 C17 C 0.411140100 0.136817730 -0.171843980 C18 C 0.359717190 0.128154470 -0.137103740 C19 C 0.357164280 0.155913820 -0.071423080 C20 C 0.466142410 0.249345870 0.025383710 C21 C 0.492111660 0.234253220 -0.036358960 C22 C 0.545321550 0.254684890 -0.046253910 C23 C 0.574985630 0.290941250 0.004668710 C24 C 0.549118130 0.306312130 0.066939770 C25 C 0.492989830 0.283658400 0.074905560 C26 C 0.578214660 0.341463910 0.115930470 C27 C 0.634089240 0.364421760 0.108907330 C28 C 0.628905250 0.312844270 -0.002679340 C29 C 0.315491190 0.094310030 -0.167100030 C30 C 0.317251920 0.066348540 -0.232418130 C31 C 0.413331610 0.110030660 -0.234915940 C32 C 0.306761670 0.468217220 -0.005418520 C33 C 0.265576650 0.520859170 0.014194520 C34 C 0.243246990 0.431077380 0.102187810 C35 C 0.426731110 -0.018392250 0.155216160 C36 C 0.410264020 -0.065974640 0.207924720 C37 C 0.341688230 0.031795490 0.233997900 H1 H 0.267081880 0.297888730 0.157986070 H2 H 0.382401620 0.362971600 -0.035829410 H3 H 0.299448120 0.166614220 0.201325300 H4 H 0.452643190 0.077943840 0.058228030 H5 H 0.494884900 0.177316200 -0.168540110 H6 H 0.319145810 0.149946310 -0.044763060 H7 H 0.565764910 0.243984290 -0.092178690 H8 H 0.473031130 0.294657870 0.121021030 H9 H 0.449967520 0.114125390 -0.264363680 H10 H 0.277034370 0.087581250 -0.141672830 H11 H 0.559346730 0.353165390 0.162459750 H12 H 0.651362580 0.303618630 -0.047402560 H13 H 0.695298170 0.362723750 0.040243510 H14 H 0.371461750 0.058021780 -0.308619840 H15 H 0.354139000 -0.067398900 0.282479680 H16 H 0.308898930 0.047518220 0.266740810 H17 H 0.459869020 -0.039055360 0.125232050 H18 H 0.206253200 0.532413560 0.084468080 H19 H 0.216931170 0.420543960 0.143598380 H20 H 0.330960260 0.483845630 -0.047373250 N1 N 0.369492060 0.077475750 -0.262399740 N2 N 0.655816230 0.346865230 0.046053610 N3 N 0.235552590 0.495853410 0.069930570 N4 N 0.366310670 -0.034470190 0.245008560 O1 O 0.663666390 0.395640560 0.148456400 O2 O 0.281081710 0.035715090 -0.263697630 O3 O 0.253857430 0.581455090 -0.010045610 O4 O 0.428568420 -0.127150260 0.223886580 #END data_SH1_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 19.7225 _cell_length_b 13.2725 _cell_length_c 24.3355 _cell_angle_alpha 90.0 _cell_angle_beta 38.3263 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462397490 0.363680980 0.336994770 C2 C 0.475055150 0.455559620 0.366636460 C3 C 0.580815300 0.454215900 0.325836550 C4 C 0.609185810 0.529544610 0.343289060 C5 C 0.533846520 0.609331680 0.401935910 C6 C 0.427257890 0.611187150 0.443240380 C7 C 0.401333700 0.530069710 0.422676840 C8 C 0.572215450 0.309734400 0.274919080 C9 C 0.640312800 0.364926020 0.269670350 C10 C 0.742196130 0.329933670 0.217724170 C11 C 0.780781110 0.238759180 0.168818810 C12 C 0.712698720 0.182806730 0.173777200 C13 C 0.606018200 0.222858080 0.229456820 C14 C 0.363568610 0.297741020 0.414367670 C15 C 0.291187430 0.289081180 0.413703890 C16 C 0.197610340 0.233387180 0.477231340 C17 C 0.171937140 0.183958270 0.544047810 C18 C 0.244402980 0.192330000 0.545131520 C19 C 0.341947930 0.251895600 0.476745180 C20 C 0.438741980 0.391715880 0.292060280 C21 C 0.337216510 0.346628250 0.338812740 C22 C 0.300507350 0.362040060 0.309809330 C23 C 0.362951240 0.422816400 0.233242130 C24 C 0.465211200 0.468436970 0.185848140 C25 C 0.500306800 0.449878250 0.219085320 C26 C 0.525049820 0.527179390 0.111772730 C27 C 0.491442320 0.546501760 0.077716870 C28 C 0.329681400 0.440934860 0.200988470 C29 C 0.218776020 0.144150730 0.610135450 C30 C 0.122091310 0.084564090 0.678724570 C31 C 0.078377910 0.126626570 0.609909780 C32 C 0.354898100 0.688804200 0.499945770 C33 C 0.379236490 0.770162610 0.521207700 C34 C 0.558256350 0.687461300 0.421957550 C35 C 0.750859460 0.094592510 0.126137740 C36 C 0.856766650 0.053566730 0.070389380 C37 C 0.883162610 0.199888460 0.115228610 H1 H 0.688114130 0.530279860 0.313493070 H2 H 0.322218410 0.530207800 0.452865730 H3 H 0.794940520 0.369978330 0.212643260 H4 H 0.554103760 0.182145500 0.233973200 H5 H 0.141884090 0.225700940 0.478203860 H6 H 0.396954480 0.258997090 0.476503840 H7 H 0.224521960 0.329024130 0.343745550 H8 H 0.576374140 0.483279950 0.184582370 H9 H 0.019852470 0.116308820 0.614163060 H10 H 0.272159000 0.149891930 0.611537030 H11 H 0.601266580 0.561482140 0.076017410 H12 H 0.254619350 0.409968960 0.232141640 H13 H 0.365056040 0.511313760 0.105659440 H14 H -0.012435500 0.039114940 0.719933130 H15 H 0.992457230 0.086024800 0.030874370 H16 H 0.939251030 0.236597110 0.107630840 H17 H 0.700841740 0.052373070 0.129363370 H18 H 0.504370630 0.818470060 0.491658190 H19 H 0.635710140 0.692107910 0.394189600 H20 H 0.275362890 0.690903520 0.531032440 N1 N 0.056279930 0.080952060 0.671937870 N2 N 0.390051780 0.498431470 0.128815280 N3 N 0.485804420 0.761543620 0.477368630 N4 N 0.917354500 0.113954310 0.069955750 O1 O 0.537209910 0.596739880 0.013388270 O2 O 0.091214470 0.038946750 0.739111770 O3 O 0.322237460 0.842203570 0.569962040 O4 O 0.898860920 -0.023089600 0.025594000 #END data_SH1_00970 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.5623 _cell_length_b 16.9532 _cell_length_c 23.214 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.752343650 0.329513350 0.961658120 C2 C 0.773817450 0.267501800 0.916057620 C3 C 0.844350000 0.291839250 0.884032980 C4 C 0.873986860 0.244977670 0.841088530 C5 C 0.834902060 0.172035940 0.828115040 C6 C 0.763888440 0.147153890 0.860166260 C7 C 0.735069040 0.198638890 0.904990630 C8 C 0.818141100 0.391854370 0.952250530 C9 C 0.871494190 0.367981870 0.906197520 C10 C 0.934670070 0.415197370 0.890640530 C11 C 0.947563030 0.488044430 0.920113410 C12 C 0.894112090 0.512457010 0.966506310 C13 C 0.828443320 0.460612960 0.981239480 C14 C 0.666493810 0.362243810 0.955181300 C15 C 0.620908370 0.349214140 1.007386920 C16 C 0.542558750 0.373913530 1.010922490 C17 C 0.506167450 0.412569350 0.962834240 C18 C 0.551678090 0.425891140 0.910151750 C19 C 0.634005570 0.398737080 0.908616180 C20 C 0.750921670 0.296431340 1.023142850 C21 C 0.672605440 0.308912280 1.049001490 C22 C 0.658128710 0.283813290 1.103955130 C23 C 0.720715190 0.245285490 1.135544630 C24 C 0.799688850 0.232520720 1.109800390 C25 C 0.811864680 0.260083850 1.051791350 C26 C 0.859879270 0.195134820 1.140768960 C27 C 0.848893720 0.167294700 1.198530820 C28 C 0.709399600 0.218667710 1.191275870 C29 C 0.515860820 0.463392130 0.863831630 C30 C 0.434018530 0.490818730 0.864552460 C31 C 0.427119820 0.438798140 0.964039790 C32 C 0.726487560 0.076402790 0.847250090 C33 C 0.754280020 0.024397570 0.802801760 C34 C 0.862285430 0.122323860 0.785111900 C35 C 0.907141520 0.583121310 0.994773120 C36 C 0.972154830 0.635481940 0.980718580 C37 C 1.010522790 0.538105970 0.906162120 H1 H 0.926870950 0.261914670 0.816399100 H2 H 0.682184550 0.181043750 0.929347600 H3 H 0.975611780 0.398614080 0.856198800 H4 H 0.787961670 0.477851240 1.015725910 H5 H 0.507016450 0.364834550 1.049641450 H6 H 0.668874410 0.408154110 0.869682700 H7 H 0.599832160 0.292473610 1.124356690 H8 H 0.870380700 0.251084320 1.031895450 H9 H 0.388815230 0.431357350 1.001493990 H10 H 0.549203140 0.473601860 0.824423690 H11 H 0.918870820 0.185340670 1.122009590 H12 H 0.652528390 0.225685280 1.213783780 H13 H 0.760529920 0.163286560 1.260776930 H14 H 0.336491460 0.494003770 0.919422350 H15 H 1.067486780 0.642596220 0.924109190 H16 H 1.053226930 0.524616520 0.872193460 H17 H 0.867715330 0.601841640 1.029361050 H18 H 0.844797250 0.017996890 0.742259230 H19 H 0.914737480 0.136175570 0.759103470 H20 H 0.673599610 0.057331600 0.870844450 N1 N 0.394432900 0.474990720 0.918162360 N2 N 0.769353150 0.182600390 1.219976020 N3 N 0.824323000 0.054045320 0.773831880 N4 N 1.021221190 0.606284060 0.934619800 O1 O 0.897245160 0.133744730 1.229837700 O2 O 0.396279120 0.524402280 0.826554980 O3 O 0.726362580 -0.039023870 0.787683210 O4 O 0.989449980 0.698864180 1.002519000 #END data_SH1_00971 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 27.5282 _cell_length_b 18.9711 _cell_length_c 11.8564 _cell_angle_alpha 91.4257 _cell_angle_beta 73.4565 _cell_angle_gamma 156.1622 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101080940 0.358981690 0.030804680 C2 C -0.058506080 0.156635430 0.068458260 C3 C -0.079853170 0.072619900 -0.002179090 C4 C -0.214718270 -0.108050320 0.016779710 C5 C -0.334011740 -0.212896910 0.106567590 C6 C -0.313351280 -0.129269780 0.178014440 C7 C -0.169153350 0.061487660 0.154550040 C8 C 0.168573780 0.381533680 -0.068872120 C9 C 0.059190400 0.210323250 -0.086263020 C10 C 0.096119770 0.199790200 -0.171189620 C11 C 0.243053200 0.358598910 -0.242383080 C12 C 0.353730990 0.531386430 -0.225384430 C13 C 0.309239080 0.535286640 -0.134763310 C14 C 0.207892280 0.564552330 -0.044389670 C15 C 0.249619190 0.647232740 0.040857060 C16 C 0.344537720 0.830329270 -0.006503380 C17 C 0.402032480 0.939048440 -0.140381090 C18 C 0.360536740 0.856784680 -0.226762950 C19 C 0.260194510 0.663334340 -0.172080060 C20 C 0.086323510 0.333157930 0.168056710 C21 C 0.175173770 0.505537420 0.170948390 C22 C 0.178106780 0.513558060 0.284329020 C23 C 0.093031470 0.350944390 0.399561410 C24 C 0.003349850 0.176964630 0.397387850 C25 C 0.004077840 0.175850970 0.275490260 C26 C -0.078648030 0.020271380 0.509550480 C27 C -0.080779560 0.018679250 0.631744110 C28 C 0.091851570 0.351097730 0.516953400 C29 C 0.416864840 0.963323120 -0.356268230 C30 C 0.516818590 1.155999900 -0.412429130 C31 C 0.498467170 1.124940790 -0.193505310 C32 C -0.429611740 -0.232030350 0.264731240 C33 C -0.573867960 -0.421990160 0.289359110 C34 C -0.472774350 -0.396169340 0.129533920 C35 C 0.495711260 0.684360010 -0.294803980 C36 C 0.542037600 0.683129990 -0.385405200 C37 C 0.286487990 0.355759540 -0.329583100 H1 H -0.233615220 -0.174382100 -0.035067270 H2 H -0.151702080 0.126149560 0.206968140 H3 H 0.016010980 0.072829080 -0.186011810 H4 H 0.390300940 0.662961390 -0.120828490 H5 H 0.377597600 0.895728100 0.055504390 H6 H 0.228001650 0.599608180 -0.235033120 H7 H 0.243933960 0.641324190 0.289075390 H8 H -0.062132630 0.047352240 0.272017890 H9 H 0.535262540 1.197473540 -0.136305490 H10 H 0.386694240 0.903454490 -0.421389150 H11 H -0.145768260 -0.109915490 0.508989180 H12 H 0.155354160 0.474484520 0.527455580 H13 H 0.010528910 0.197400410 0.709426630 H14 H 0.621413250 1.359944590 -0.357883330 H15 H 0.456325810 0.503921900 -0.458925150 H16 H 0.211319730 0.233021050 -0.348303040 H17 H 0.578921320 0.813626440 -0.282874060 H18 H -0.684260630 -0.625644600 0.230765560 H19 H -0.498014640 -0.469462140 0.080623380 H20 H -0.415413630 -0.171121580 0.318406110 N1 N 0.550841110 1.223880640 -0.319800920 N2 N 0.010751650 0.196038910 0.623848450 N3 N -0.582981950 -0.491468690 0.214546810 N4 N 0.425465640 0.507227910 -0.395233450 O1 O -0.148388140 -0.110261370 0.736314870 O2 O 0.573215560 1.263062440 -0.524534000 O3 O -0.684045370 -0.525709900 0.363132150 O4 O 0.663416120 0.808725860 -0.451649200 #END data_SH1_00972 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.7285 _cell_length_b 20.4445 _cell_length_c 43.0608 _cell_angle_alpha 90.0 _cell_angle_beta 14.1416 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246406010 0.489780700 0.498704490 C2 C 0.353417620 0.556158090 0.443350780 C3 C 0.176348770 0.573728130 0.486857680 C4 C 0.234294840 0.631298970 0.448716890 C5 C 0.470273020 0.673835070 0.365834150 C6 C 0.649418250 0.656476810 0.321661630 C7 C 0.579334470 0.595290130 0.364609590 C8 C -0.010650550 0.471326760 0.578455400 C9 C -0.046596270 0.521785320 0.569593470 C10 C -0.264117290 0.515178540 0.633680790 C11 C -0.455045100 0.458259820 0.709228790 C12 C -0.420181790 0.407272720 0.718596170 C13 C -0.187643910 0.416574410 0.649233670 C14 C 0.506012050 0.438887200 0.396729760 C15 C 0.541050670 0.415344770 0.414180960 C16 C 0.760532600 0.369495070 0.333267880 C17 C 0.954351530 0.345083010 0.231698760 C18 C 0.920403310 0.368547270 0.213553890 C19 C 0.685761450 0.416867960 0.301376970 C20 C 0.136870630 0.492766360 0.576275560 C21 C 0.315020250 0.448338550 0.524120310 C22 C 0.255235690 0.443255890 0.579041920 C23 C 0.016318540 0.482027830 0.687959010 C24 C -0.163941290 0.526847870 0.740979150 C25 C -0.091887260 0.530377640 0.679619440 C26 C -0.394786690 0.564180480 0.846480710 C27 C -0.469809640 0.561340450 0.908818810 C28 C -0.054001030 0.478866380 0.747324370 C29 C 1.109292540 0.344578710 0.114887670 C30 C 1.344048410 0.296497880 0.026543510 C31 C 1.180131990 0.298663720 0.147030970 C32 C 0.877460710 0.698020420 0.241394800 C33 C 0.950518140 0.759098580 0.197642980 C34 C 0.538709070 0.732670570 0.324238760 C35 C -0.606301390 0.352345840 0.792035480 C36 C -0.838909310 0.342228750 0.861724000 C37 C -0.678791930 0.449031920 0.776067860 H1 H 0.104572510 0.645625350 0.480040930 H2 H 0.710565690 0.581539800 0.332645290 H3 H -0.295728760 0.552372540 0.628598020 H4 H -0.158331120 0.379059630 0.655086740 H5 H 0.791524220 0.351018550 0.344319010 H6 H 0.657117540 0.434940810 0.289313170 H7 H 0.385715250 0.410257150 0.541702540 H8 H -0.223946620 0.563528710 0.717851780 H9 H 1.221420100 0.278478060 0.153443720 H10 H 1.085913360 0.361713930 0.100551900 H11 H -0.530305050 0.597690730 0.886691150 H12 H 0.068482730 0.446842660 0.714248230 H13 H -0.329885460 0.513294650 0.892519250 H14 H 1.523983560 0.242568670 -0.009230240 H15 H -1.018448830 0.388643600 0.895036720 H16 H -0.720564710 0.484483170 0.774513750 H17 H -0.582237850 0.314110150 0.799649100 H18 H 0.810537450 0.814733860 0.216275670 H19 H 0.416874840 0.749470140 0.352396480 H20 H 1.012125530 0.685566590 0.207967350 N1 N 1.359175880 0.276565310 0.052348230 N2 N -0.279970380 0.515918920 0.849648400 N3 N 0.761970320 0.771728950 0.246266360 N4 N -0.855163440 0.395002580 0.846408810 O1 O -0.667124860 0.591735070 1.001841120 O2 O 1.523129450 0.271935850 -0.063516220 O3 O 1.145327850 0.799435080 0.127246860 O4 O -1.015424360 0.296062970 0.929131600 #END data_SH1_00973 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.5934 _cell_length_b 19.2641 _cell_length_c 14.3735 _cell_angle_alpha 90.0 _cell_angle_beta 124.2489 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241883670 0.059949060 0.613127230 C2 C 0.190883150 0.031071020 0.493870860 C3 C 0.219710610 0.042884490 0.427444520 C4 C 0.182661700 0.021146530 0.318082440 C5 C 0.115480750 -0.013204660 0.270048200 C6 C 0.086133210 -0.025277680 0.336393990 C7 C 0.127260760 -0.001376560 0.451195500 C8 C 0.302905080 0.089512790 0.607700710 C9 C 0.288307560 0.078666160 0.497148230 C10 C 0.336015130 0.101136180 0.473911410 C11 C 0.400184090 0.135289550 0.559350590 C12 C 0.415235130 0.146388680 0.670812280 C13 C 0.363257180 0.121743200 0.691004090 C14 C 0.206830990 0.114174750 0.645595260 C15 C 0.211331140 0.092509900 0.745633590 C16 C 0.183259950 0.133425450 0.789316640 C17 C 0.149568720 0.197529490 0.735611790 C18 C 0.144845380 0.219673330 0.634903710 C19 C 0.175242210 0.174697110 0.592240990 C20 C 0.266903860 0.005021830 0.705330610 C21 C 0.248113520 0.025670530 0.782209480 C22 C 0.265487110 -0.015999940 0.871084610 C23 C 0.302209410 -0.079883180 0.887401690 C24 C 0.321296250 -0.101004270 0.810371760 C25 C 0.301792270 -0.055258480 0.718084910 C26 C 0.356851290 -0.162983810 0.826933800 C27 C 0.376697600 -0.209181200 0.918265330 C28 C 0.321088070 -0.124053030 0.975873760 C29 C 0.112108310 0.281855570 0.583551680 C30 C 0.081552050 0.327291680 0.624760150 C31 C 0.120276060 0.240964710 0.776179790 C32 C 0.021020010 -0.058589120 0.289053500 C33 C -0.020673260 -0.082737510 0.174974460 C34 C 0.075718000 -0.036283990 0.159831170 C35 C 0.477544920 0.179518020 0.752955110 C36 C 0.529892780 0.204402460 0.734435650 C37 C 0.450317710 0.159089960 0.540482460 H1 H 0.203146660 0.029391390 0.266405470 H2 H 0.106214010 -0.009932930 0.501946830 H3 H 0.326309200 0.093623930 0.391555610 H4 H 0.373576570 0.129566020 0.773629750 H5 H 0.185941750 0.118330210 0.864359000 H6 H 0.172213300 0.190360210 0.517205520 H7 H 0.251978980 -0.001675190 0.930026970 H8 H 0.315599080 -0.070156790 0.659793390 H9 H 0.121395160 0.228577790 0.850698950 H10 H 0.108314100 0.298819170 0.508566260 H11 H 0.371303470 -0.179189170 0.770094130 H12 H 0.308988630 -0.112446210 1.037247640 H13 H 0.369223500 -0.215884040 1.054205450 H14 H 0.067583320 0.332472400 0.754242600 H15 H 0.546649340 0.208315530 0.607856790 H16 H 0.443465350 0.153040950 0.459994480 H17 H 0.489260620 0.188038800 0.836187500 H18 H -0.016089900 -0.085177040 0.036024150 H19 H 0.093498840 -0.029485610 0.104374460 H20 H -0.001299900 -0.067834710 0.337699670 N1 N 0.088901810 0.300980900 0.723950070 N2 N 0.355610790 -0.183843380 0.989175810 N3 N 0.012674130 -0.068444360 0.116830670 N4 N 0.510227270 0.191041580 0.622423150 O1 O 0.407927910 -0.264803000 0.941134850 O2 O 0.051535830 0.382992990 0.586723050 O3 O -0.078411110 -0.112566720 0.124505100 O4 O 0.586402070 0.234155720 0.800057470 #END data_SH1_00974 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 25.7604 _cell_length_b 11.3691 _cell_length_c 13.3977 _cell_angle_alpha 69.4514 _cell_angle_beta 43.8636 _cell_angle_gamma 99.5159 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.772553300 0.807740030 0.054059080 C2 C 0.706654600 0.827711430 0.081610240 C3 C 0.614538110 0.744892060 0.285475300 C4 C 0.544693370 0.747238390 0.342764660 C5 C 0.563296050 0.831802740 0.200261480 C6 C 0.655839790 0.915440060 -0.005188730 C7 C 0.726997660 0.909324680 -0.057972860 C8 C 0.708230580 0.704676320 0.263949950 C9 C 0.615505430 0.669562790 0.397125440 C10 C 0.546858540 0.578841480 0.592360830 C11 C 0.567322750 0.519190600 0.663625790 C12 C 0.660487270 0.554043910 0.530454360 C13 C 0.730320850 0.650127640 0.326156930 C14 C 0.803671460 0.726598050 -0.026400230 C15 C 0.909274600 0.833184600 -0.209817240 C16 C 0.952798810 0.784555260 -0.307145110 C17 C 0.893401490 0.628193930 -0.226602170 C18 C 0.787069760 0.520259500 -0.042055250 C19 C 0.744827020 0.577235440 0.054689780 C20 C 0.871661500 0.972009080 -0.102955290 C21 C 0.950907460 0.983461070 -0.256698760 C22 C 1.045874420 1.120513070 -0.411960220 C23 C 1.066196640 1.251909740 -0.421213820 C24 C 0.986815600 1.241249890 -0.267014880 C25 C 0.888066610 1.094252560 -0.106606430 C26 C 1.007304320 1.369217270 -0.277418220 C27 C 1.105084050 1.516444920 -0.435869460 C28 C 1.160884980 1.393429810 -0.574902450 C29 C 0.730224130 0.369069580 0.034673880 C30 C 0.770929820 0.310274570 -0.059474740 C31 C 0.933528840 0.572749430 -0.318799740 C32 C 0.673107090 0.996962450 -0.142008060 C33 C 0.603193230 1.004383310 -0.092266600 C34 C 0.495247250 0.838123700 0.250026780 C35 C 0.679568370 0.495697730 0.600991990 C36 C 0.610992040 0.399895500 0.803768730 C37 C 0.500549620 0.426820790 0.859689840 H1 H 0.474909830 0.685993300 0.494969170 H2 H 0.796433550 0.971011600 -0.210518320 H3 H 0.476652780 0.550769550 0.695416130 H4 H 0.800192390 0.677331500 0.224682800 H5 H 1.031959350 0.862327560 -0.445140400 H6 H 0.665650280 0.498399290 0.192456330 H7 H 1.106708970 1.132139160 -0.529318350 H8 H 0.827932950 1.084130770 0.009737210 H9 H 1.011997830 0.645057170 -0.456701980 H10 H 0.651022380 0.287801320 0.171938400 H11 H 0.948762900 1.362524310 -0.163428500 H12 H 1.224404230 1.411790620 -0.695988410 H13 H 1.247441300 1.618345600 -0.692977760 H14 H 0.905896680 0.385459710 -0.308203340 H15 H 0.472413080 0.304716310 1.066515230 H16 H 0.429382120 0.395042570 0.969093400 H17 H 0.748676070 0.520940850 0.503118310 H18 H 0.464442140 0.922577100 0.150666130 H19 H 0.424428620 0.779299130 0.399520630 H20 H 0.741739540 1.059608790 -0.295292330 N1 N 0.875879620 0.425077030 -0.239661930 N2 N 1.177857100 1.515122450 -0.579839700 N3 N 0.514708080 0.918577650 0.112902620 N4 N 0.521759520 0.372308300 0.922651900 O1 O 1.131836550 1.636542510 -0.460488770 O2 O 0.728341490 0.180080310 -0.005988990 O3 O 0.610299490 1.072144200 -0.199672330 O4 O 0.619715610 0.342222280 0.882299020 #END data_SH1_00975 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.6764 _cell_length_b 26.33 _cell_length_c 17.1832 _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 0.410885550 0.133594870 0.450155140 C2 C 0.504655980 0.108663160 0.440525350 C3 C 0.494541870 0.055692460 0.420343400 C4 C 0.569940770 0.026190220 0.409001680 C5 C 0.658503930 0.047992850 0.417210850 C6 C 0.669212360 0.101279110 0.437508930 C7 C 0.587632530 0.130723770 0.448828520 C8 C 0.346154040 0.089205950 0.433319790 C9 C 0.397486050 0.043778870 0.415926060 C10 C 0.352966800 -0.000442180 0.399123940 C11 C 0.255691780 -0.001447170 0.398865730 C12 C 0.203573910 0.044125620 0.416316870 C13 C 0.253715360 0.089734870 0.433649660 C14 C 0.396497760 0.157324790 0.530736280 C15 C 0.375888520 0.210768850 0.523407330 C16 C 0.360565040 0.239361270 0.588436790 C17 C 0.365032240 0.216137840 0.663433840 C18 C 0.385732720 0.162367370 0.671259870 C19 C 0.401335710 0.133924970 0.600961980 C20 C 0.396256620 0.179190050 0.396030790 C21 C 0.375744100 0.224158240 0.440922630 C22 C 0.360244900 0.269295880 0.404036980 C23 C 0.364455420 0.271714170 0.321099490 C24 C 0.385060790 0.226611380 0.275533070 C25 C 0.400834100 0.179992100 0.317178780 C26 C 0.388984420 0.229371280 0.195236130 C27 C 0.373496440 0.275415680 0.152773760 C28 C 0.349379210 0.316377500 0.280753520 C29 C 0.389887500 0.140250020 0.744167310 C30 C 0.374571940 0.167934940 0.814773450 C31 C 0.350103940 0.243247910 0.731177120 C32 C 0.755295770 0.122015400 0.445323460 C33 C 0.837257810 0.093318080 0.434292500 C34 C 0.737126750 0.019912960 0.406417570 C35 C 0.109384430 0.042739990 0.415902600 C36 C 0.058302740 -0.002284420 0.398796390 C37 C 0.207129520 -0.045135920 0.382272560 H1 H 0.564186850 -0.013693160 0.393804450 H2 H 0.594298940 0.170528480 0.463987940 H3 H 0.389934660 -0.035080480 0.385862470 H4 H 0.215991340 0.124088930 0.446806240 H5 H 0.344963680 0.279574750 0.584508410 H6 H 0.416870520 0.093779080 0.605666650 H7 H 0.344707180 0.303615390 0.436414770 H8 H 0.416282890 0.145968630 0.284159190 H9 H 0.334278130 0.283448000 0.730796040 H10 H 0.405235950 0.100259530 0.750634190 H11 H 0.404268150 0.196026600 0.160774140 H12 H 0.333621460 0.351771540 0.309990370 H13 H 0.342662330 0.350430190 0.173633160 H14 H 0.343714070 0.240566370 0.850273190 H15 H 0.080607420 -0.077156520 0.370231850 H16 H 0.240384870 -0.080789080 0.368638660 H17 H 0.069946850 0.076445290 0.428810970 H18 H 0.876788250 0.020559870 0.406508950 H19 H 0.735530200 -0.020017630 0.391195790 H20 H 0.764022220 0.161634050 0.460411540 N1 N 0.354737310 0.220417280 0.800959490 N2 N 0.353789300 0.317551250 0.202705220 N3 N 0.819567590 0.041411790 0.414523760 N4 N 0.115619870 -0.044983590 0.382440130 O1 O 0.375153600 0.282352850 0.082478170 O2 O 0.376453630 0.152568690 0.881849450 O3 O 0.916314550 0.107451920 0.439591590 O4 O -0.024278910 -0.007989470 0.396728070 #END data_SH1_00976 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.5504 _cell_length_b 11.9112 _cell_length_c 25.1479 _cell_angle_alpha 90.0 _cell_angle_beta 96.2689 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352680700 0.914135730 0.070066690 C2 C 0.358358110 0.861835590 0.126126940 C3 C 0.401004530 0.890261850 0.153407340 C4 C 0.412918760 0.852071440 0.204143550 C5 C 0.383036400 0.784093640 0.229931960 C6 C 0.340057580 0.755146130 0.202724460 C7 C 0.329090320 0.797490440 0.149314350 C8 C 0.396636990 0.975453510 0.068250140 C9 C 0.424442870 0.959840040 0.117968950 C10 C 0.465315360 1.007620630 0.124919260 C11 C 0.480307540 1.072879480 0.082853080 C12 C 0.452503300 1.088956170 0.032702040 C13 C 0.409731360 1.036848870 0.027383660 C14 C 0.343156930 0.827367000 0.025235960 C15 C 0.301987640 0.852826230 -0.006377220 C16 C 0.287162150 0.785780210 -0.048612580 C17 C 0.312552340 0.690710630 -0.061254330 C18 C 0.354021240 0.664571040 -0.029617020 C19 C 0.368181670 0.737821230 0.014461400 C20 C 0.312563130 0.991882360 0.060664200 C21 C 0.283253110 0.953562350 0.015317850 C22 C 0.245278040 1.010980550 -0.000111510 C23 C 0.234790120 1.108778740 0.028792970 C24 C 0.264131780 1.147846910 0.074472480 C25 C 0.303725950 1.084400560 0.089098930 C26 C 0.253659530 1.242655520 0.102193350 C27 C 0.214413560 1.306870480 0.088239270 C28 C 0.196809350 1.170081780 0.014947820 C29 C 0.378358010 0.572300030 -0.042204250 C30 C 0.364801240 0.498444500 -0.085906130 C31 C 0.299133810 0.620034660 -0.103543610 C32 C 0.311367090 0.689247410 0.228060710 C33 C 0.321698070 0.646337300 0.281189560 C34 C 0.393375180 0.743159250 0.281227120 C35 C 0.467339890 1.152322370 -0.007780440 C36 C 0.509794880 1.204814160 -0.003225490 C37 C 0.521357070 1.123136420 0.087711000 H1 H 0.444756800 0.872232680 0.225500010 H2 H 0.297179480 0.776761140 0.128407490 H3 H 0.486834740 0.997165670 0.161877380 H4 H 0.388543590 1.047921230 -0.009736800 H5 H 0.256349640 0.803077840 -0.072980080 H6 H 0.399022900 0.719631080 0.038504130 H7 H 0.222712110 0.983938420 -0.034027950 H8 H 0.326002860 1.112295200 0.123055690 H9 H 0.268703090 0.633183760 -0.129209060 H10 H 0.409268000 0.552107540 -0.018915130 H11 H 0.275270810 1.272443750 0.136249660 H12 H 0.173101940 1.147048630 -0.018501420 H13 H 0.159875340 1.306143360 0.032443230 H14 H 0.313600800 0.479870210 -0.145571430 H15 H 0.564727780 1.220583420 0.051385500 H16 H 0.544208490 1.115560050 0.123645050 H17 H 0.446906370 1.164806350 -0.045263030 H18 H 0.372471250 0.649761220 0.342091540 H19 H 0.424642420 0.760569830 0.304435820 H20 H 0.279300110 0.667218240 0.208168080 N1 N 0.323683100 0.531192630 -0.114524130 N2 N 0.187770820 1.261757640 0.042861590 N3 N 0.364623830 0.679381190 0.304510310 N4 N 0.534606740 1.184087820 0.047483480 O1 O 0.201827100 1.391295750 0.109607290 O2 O 0.383421630 0.415112330 -0.100674400 O3 O 0.299164850 0.587834420 0.307399450 O4 O 0.526293420 1.262201030 -0.036032690 #END data_SH1_00977 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8564 _cell_length_b 9.1085 _cell_length_c 40.4345 _cell_angle_alpha 90.0 _cell_angle_beta 115.6728 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.526060260 0.714320870 0.886599400 C2 C 0.509154660 0.663202320 0.847856260 C3 C 0.582674030 0.681223520 0.841820110 C4 C 0.581256740 0.642255170 0.808931450 C5 C 0.506867210 0.583808390 0.780660770 C6 C 0.432632370 0.565351160 0.786538710 C7 C 0.437359280 0.608057350 0.821670060 C8 C 0.617076570 0.763455040 0.902039110 C9 C 0.648759930 0.742602350 0.874998850 C10 C 0.728995620 0.779466020 0.883105060 C11 C 0.781144700 0.838525930 0.918365690 C12 C 0.749684060 0.859822560 0.945718940 C13 C 0.664716630 0.819260820 0.935817760 C14 C 0.467098620 0.836250050 0.886875930 C15 C 0.422958470 0.790732000 0.907808280 C16 C 0.366964650 0.883277250 0.911586900 C17 C 0.352428710 1.024813300 0.894767390 C18 C 0.396629400 1.071380090 0.873660870 C19 C 0.454958320 0.969803750 0.870502010 C20 C 0.510898880 0.594344950 0.909620320 C21 C 0.449776530 0.642602940 0.921734380 C22 C 0.426914760 0.552122170 0.942719020 C23 C 0.463711950 0.410017440 0.952557910 C24 C 0.525272070 0.360700500 0.940466520 C25 C 0.547224600 0.460176790 0.918416020 C26 C 0.560518680 0.222853570 0.950145510 C27 C 0.539457410 0.122343960 0.972064370 C28 C 0.442886770 0.313951560 0.973728730 C29 C 0.382093470 1.208692610 0.857485570 C30 C 0.324289950 1.311255720 0.860322810 C31 C 0.296490660 1.122889440 0.897702540 C32 C 0.360908430 0.508658250 0.758974760 C33 C 0.355016950 0.465559900 0.723840750 C34 C 0.501927150 0.542587620 0.746857070 C35 C 0.800713870 0.917090220 0.979786320 C36 C 0.885418290 0.958093190 0.990137120 C37 C 0.862807970 0.877716630 0.928042680 H1 H 0.635638380 0.654699540 0.803708310 H2 H 0.382605240 0.595067770 0.826547140 H3 H 0.754291040 0.764877590 0.863278740 H4 H 0.640181430 0.834374620 0.955867110 H5 H 0.333004440 0.851714020 0.927164820 H6 H 0.488489380 1.002636140 0.854862950 H7 H 0.381150950 0.585759310 0.952167120 H8 H 0.593032610 0.425275660 0.909153010 H9 H 0.260881080 1.097353720 0.912896810 H10 H 0.414666640 1.244425590 0.841720990 H11 H 0.606393140 0.185079100 0.941288990 H12 H 0.397637240 0.341593570 0.983917020 H13 H 0.462857610 0.111238650 0.998080790 H14 H 0.242963220 1.326477480 0.883883920 H15 H 0.970196240 0.961443370 0.968267590 H16 H 0.891346610 0.865617750 0.909381610 H17 H 0.777911670 0.933381130 1.000341400 H18 H 0.428067910 0.458011940 0.696082800 H19 H 0.554196780 0.552526080 0.740110560 H20 H 0.305315960 0.494468260 0.763066770 N1 N 0.284055910 1.255343810 0.881593730 N2 N 0.478488840 0.180898200 0.982567380 N3 N 0.431127150 0.487920250 0.720760840 N4 N 0.910456250 0.933016090 0.961415960 O1 O 0.566286520 -0.001135520 0.982240260 O2 O 0.306469020 1.434486640 0.847310670 O3 O 0.295474810 0.414588560 0.697626410 O4 O 0.935939640 1.009323510 1.019181120 #END data_SH1_00978 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3149 _cell_length_b 22.9481 _cell_length_c 13.444 _cell_angle_alpha 90.0 _cell_angle_beta 117.9436 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197839530 0.892117140 0.794417690 C2 C 0.264608820 0.864403530 0.911720180 C3 C 0.249327790 0.899922310 0.993030970 C4 C 0.301651220 0.883166060 1.103313410 C5 C 0.371313900 0.830491420 1.137543690 C6 C 0.387082480 0.794519250 1.056176900 C7 C 0.330100180 0.814094030 0.941033970 C8 C 0.142808860 0.947250100 0.817432210 C9 C 0.174738890 0.950650010 0.935294320 C10 C 0.134899710 0.996569300 0.974237760 C11 C 0.061729540 1.041020420 0.897909730 C12 C 0.029231820 1.037889920 0.779171310 C13 C 0.073504210 0.988626570 0.742393860 C14 C 0.282831670 0.904809090 0.742500160 C15 C 0.239308350 0.875084180 0.635869840 C16 C 0.301826400 0.880470580 0.575070210 C17 C 0.410093960 0.915565500 0.617486680 C18 C 0.454441120 0.945614510 0.724738450 C19 C 0.385278120 0.938519710 0.785532630 C20 C 0.101113110 0.851990380 0.706028550 C21 C 0.128038220 0.842739660 0.613538730 C22 C 0.053076370 0.808159900 0.525146760 C23 C -0.051693210 0.781312010 0.524813240 C24 C -0.079372800 0.790424620 0.617607530 C25 C 0.002456340 0.827241410 0.708697030 C26 C -0.181067030 0.764210950 0.616456100 C27 C -0.263536510 0.727433900 0.526568630 C28 C -0.130640480 0.745898400 0.437575820 C29 C 0.559391310 0.979498900 0.765048230 C30 C 0.629431600 0.987074460 0.705760720 C31 C 0.476928350 0.922560510 0.559491950 C32 C 0.454740100 0.743588440 1.090218300 C33 C 0.512123200 0.723405720 1.204406120 C34 C 0.426277300 0.811453030 1.248010810 C35 C -0.041686320 1.081170210 0.705960790 C36 C -0.086576570 1.130516430 0.740996730 C37 C 0.018933580 1.088451930 0.932711660 H1 H 0.291543980 0.909070230 1.166027940 H2 H 0.340872430 0.787822500 0.879184180 H3 H 0.157613290 1.000141180 1.062365070 H4 H 0.050184950 0.985562480 0.654139890 H5 H 0.271055180 0.858591980 0.494754720 H6 H 0.416978230 0.960599460 0.865677320 H7 H 0.071281670 0.800518280 0.454661430 H8 H -0.016747360 0.834538260 0.778614620 H9 H 0.450573560 0.901787940 0.479003270 H10 H 0.593172830 1.002049770 0.844773560 H11 H -0.202493200 0.770707990 0.685102930 H12 H -0.117029700 0.736731360 0.365115750 H13 H -0.285841220 0.695312980 0.375233980 H14 H 0.626841530 0.960721230 0.558361110 H15 H -0.080688200 1.164219270 0.885283940 H16 H 0.038725430 1.094293710 1.019574330 H17 H -0.066390080 1.079257110 0.617427570 H18 H 0.531246160 0.748104820 1.358941560 H19 H 0.419282560 0.835509780 1.314139680 H20 H 0.467034710 0.716497350 1.030334930 N1 N 0.578450800 0.955845310 0.601402390 N2 N -0.228514390 0.721193410 0.439479590 N3 N 0.491306290 0.761718040 1.277843200 N4 N -0.049750920 1.129624650 0.859054330 O1 O -0.355471320 0.702160210 0.516510040 O2 O 0.722797710 1.015678250 0.732887520 O3 O 0.573538170 0.679500090 1.243957470 O4 O -0.149397800 1.171089000 0.684388760 #END data_SH1_00979 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.3654 _cell_length_b 8.372 _cell_length_c 24.6101 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105024000 0.902066420 0.034262420 C2 C 0.135098470 0.779111680 0.041281870 C3 C 0.159404250 0.829236900 0.083638930 C4 C 0.188267550 0.736639050 0.096603510 C5 C 0.194227820 0.590489740 0.068096840 C6 C 0.169877670 0.539268620 0.025419380 C7 C 0.139872490 0.641090330 0.013314520 C8 C 0.114753070 1.027743680 0.077130720 C9 C 0.146944850 0.981477080 0.105592930 C10 C 0.160412770 1.076977550 0.145683770 C11 C 0.142512530 1.222318910 0.159216750 C12 C 0.110100130 1.269658510 0.130744220 C13 C 0.097009900 1.164884370 0.088835930 C14 C 0.102712050 0.970217150 -0.023477490 C15 C 0.067648170 0.941250180 -0.046179620 C16 C 0.059794060 0.992367480 -0.097524340 C17 C 0.086385910 1.074352560 -0.128483980 C18 C 0.121734260 1.103943010 -0.105899510 C19 C 0.128661900 1.047659050 -0.051636400 C20 C 0.067532690 0.831148440 0.042114010 C21 C 0.046106960 0.856088340 -0.006016470 C22 C 0.011636850 0.801977020 -0.007738400 C23 C -0.003015510 0.720867280 0.038197520 C24 C 0.018388500 0.695334120 0.086779470 C25 C 0.054548900 0.754670680 0.086541900 C26 C 0.003939400 0.616617240 0.131040830 C27 C -0.031983970 0.556715500 0.132030700 C28 C -0.037728120 0.663576860 0.038678590 C29 C 0.147292660 1.183466230 -0.136226380 C30 C 0.140895850 1.240346210 -0.190284980 C31 C 0.079897620 1.128728460 -0.180623670 C32 C 0.175898230 0.397521260 -0.001941200 C33 C 0.205606510 0.294639780 0.009532240 C34 C 0.222998600 0.492163980 0.079530990 C35 C 0.092970670 1.410656810 0.144171510 C36 C 0.105594010 1.516444130 0.185748680 C37 C 0.154952450 1.323480670 0.199424930 H1 H 0.206920330 0.771612380 0.128251010 H2 H 0.121430100 0.604806180 -0.018387850 H3 H 0.184547880 1.044929650 0.167672060 H4 H 0.072872900 1.198247360 0.067165510 H5 H 0.033662330 0.972096990 -0.115508750 H6 H 0.154875120 1.068639260 -0.034128420 H7 H -0.005013050 0.819191460 -0.043400600 H8 H 0.070907190 0.736733120 0.122421720 H9 H 0.054333780 1.111903400 -0.200616910 H10 H 0.173683120 1.206108020 -0.119796340 H11 H 0.019641320 0.596989480 0.167397800 H12 H -0.055555010 0.677305220 0.004260820 H13 H -0.076267390 0.546097120 0.082454170 H14 H 0.100430140 1.244923300 -0.246979970 H15 H 0.146873120 1.532866470 0.240814690 H16 H 0.178889370 1.297634930 0.222680510 H17 H 0.068830170 1.446995320 0.123230060 H18 H 0.249096740 0.284040070 0.060703820 H19 H 0.242460830 0.520984310 0.110670660 H20 H 0.157937920 0.358298410 -0.033770860 N1 N 0.105414780 1.205520620 -0.208815650 N2 N -0.050815080 0.587679900 0.082458830 N3 N 0.227952160 0.355325860 0.052059520 N4 N 0.137568420 1.459473740 0.211310130 O1 O -0.047500700 0.485945340 0.168505610 O2 O 0.161253730 1.311434390 -0.220693930 O3 O 0.213564850 0.167709570 -0.011788570 O4 O 0.092799210 1.643045660 0.200995380 #END data_SH1_00980 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.2381 _cell_length_b 27.6451 _cell_length_c 14.9539 _cell_angle_alpha 90.0 _cell_angle_beta 76.4198 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.226108670 0.883486130 0.523030930 C2 C 0.309998490 0.902417860 0.478917820 C3 C 0.310152840 0.954671650 0.476996380 C4 C 0.379168750 0.979116720 0.440384940 C5 C 0.450898440 0.952756410 0.404149260 C6 C 0.451198310 0.900161190 0.405851350 C7 C 0.376936000 0.876128860 0.445174890 C8 C 0.178382220 0.930506940 0.546088440 C9 C 0.229561180 0.971871700 0.518132660 C10 C 0.199001880 1.017567780 0.532350630 C11 C 0.116420150 1.024139180 0.574892270 C12 C 0.064548410 0.982677320 0.603209330 C13 C 0.099658680 0.935302510 0.586683480 C14 C 0.192703190 0.849701600 0.459845500 C15 C 0.173021570 0.803196870 0.503349990 C16 C 0.142213060 0.767512880 0.458766680 C17 C 0.129634370 0.776469080 0.369193110 C18 C 0.149297690 0.823187320 0.324980600 C19 C 0.181603130 0.859562490 0.374846220 C20 C 0.223371340 0.851314100 0.607272910 C21 C 0.191803420 0.804183570 0.593623590 C22 C 0.184203260 0.769716940 0.660578780 C23 C 0.207602970 0.780556780 0.743847000 C24 C 0.239422370 0.827913170 0.758069780 C25 C 0.246216690 0.862955790 0.685429650 C26 C 0.261916370 0.838033950 0.838965800 C27 C 0.255603770 0.803631420 0.912015860 C28 C 0.201231630 0.747054110 0.813876640 C29 C 0.136875970 0.831485110 0.238217550 C30 C 0.104796230 0.795736590 0.187530630 C31 C 0.098616410 0.741682740 0.320941130 C32 C 0.520992780 0.874982220 0.370566420 C33 C 0.595455630 0.898262880 0.331160720 C34 C 0.522419150 0.975627040 0.366284150 C35 C -0.015343960 0.989443800 0.644359120 C36 C -0.051351330 1.036301750 0.661365100 C37 C 0.082333410 1.069548270 0.590946460 H1 H 0.380868120 1.018353190 0.438121070 H2 H 0.376027450 0.836917740 0.447035840 H3 H 0.236177890 1.049233670 0.511988770 H4 H 0.061885800 0.903956970 0.607340340 H5 H 0.126941310 0.732272010 0.489938040 H6 H 0.196626150 0.894620960 0.342953040 H7 H 0.160664680 0.734042260 0.652015320 H8 H 0.269812670 0.898467770 0.694831120 H9 H 0.082299520 0.705898460 0.348616100 H10 H 0.151304210 0.866129790 0.204702310 H11 H 0.285669930 0.873165980 0.850242250 H12 H 0.178184350 0.710913050 0.809130630 H13 H 0.218847440 0.733474590 0.942410980 H14 H 0.064664760 0.725413480 0.201921340 H15 H -0.020000650 1.108055420 0.642588180 H16 H 0.116516820 1.102415960 0.572081180 H17 H -0.054466470 0.958830090 0.665692740 H18 H 0.641110700 0.966964820 0.305085550 H19 H 0.527663130 1.014670790 0.362192540 H20 H 0.521866830 0.835833820 0.371499300 N1 N 0.087407500 0.751106040 0.236768130 N2 N 0.223713590 0.758236740 0.891481960 N3 N 0.588989870 0.949914160 0.332692060 N4 N 0.004466660 1.074660620 0.631106570 O1 O 0.273452420 0.808460220 0.985904080 O2 O 0.091351950 0.798927130 0.111080240 O3 O 0.660366180 0.879929590 0.298172490 O4 O -0.120657060 1.046613380 0.696897890 #END data_SH1_00981 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6178 _cell_length_b 13.627 _cell_length_c 25.1138 _cell_angle_alpha 90.0 _cell_angle_beta 89.2918 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.049059010 0.298887620 0.587264780 C2 C -0.014820730 0.279805690 0.605670280 C3 C -0.016631080 0.201358500 0.644359740 C4 C -0.069473810 0.172335600 0.666065070 C5 C -0.122718100 0.219898000 0.650299450 C6 C -0.121238410 0.298911250 0.611382600 C7 C -0.064450450 0.326736650 0.589712130 C8 C 0.083527350 0.222962120 0.619573160 C9 C 0.043590990 0.166555530 0.652875670 C10 C 0.065156520 0.094534990 0.685103850 C11 C 0.127224000 0.075470440 0.685647720 C12 C 0.167685770 0.131944990 0.652236680 C13 C 0.142740400 0.206986160 0.618999870 C14 C 0.058114470 0.288092120 0.526925480 C15 C 0.081147580 0.378146670 0.504491930 C16 C 0.092500570 0.384562440 0.451056220 C17 C 0.081489780 0.301931570 0.417650780 C18 C 0.058313770 0.211051900 0.439949510 C19 C 0.047092660 0.208069380 0.496475830 C20 C 0.069401990 0.404707010 0.596893020 C21 C 0.088057320 0.449555390 0.547335130 C22 C 0.107946310 0.544204650 0.546834050 C23 C 0.110153850 0.598312750 0.595458640 C24 C 0.091451680 0.553656930 0.645489470 C25 C 0.070868530 0.453748570 0.643874160 C26 C 0.093760760 0.606715100 0.692355770 C27 C 0.114103740 0.706198550 0.694750550 C28 C 0.129874960 0.694301740 0.597275130 C29 C 0.047811200 0.131457390 0.407244330 C30 C 0.058697800 0.133041180 0.350913180 C31 C 0.092181370 0.304325320 0.363328620 C32 C -0.173063620 0.344477180 0.596386140 C33 C -0.229979490 0.317799440 0.617508700 C34 C -0.177401310 0.193509930 0.670965470 C35 C 0.227720390 0.112892660 0.653068960 C36 C 0.253358510 0.038525760 0.685875100 C37 C 0.151458910 0.003487340 0.717478510 H1 H -0.072027570 0.113606630 0.695198780 H2 H -0.062492330 0.385521000 0.560641680 H3 H 0.036095000 0.051132270 0.710493760 H4 H 0.172241050 0.249839350 0.593814690 H5 H 0.109806270 0.451363220 0.433223120 H6 H 0.029799630 0.140908210 0.513808500 H7 H 0.122210490 0.579573530 0.510143500 H8 H 0.056748200 0.419240470 0.680801690 H9 H 0.109436970 0.368954510 0.343370590 H10 H 0.030569810 0.063475020 0.423439990 H11 H 0.079943900 0.574170300 0.729809240 H12 H 0.144639400 0.733295830 0.561932480 H13 H 0.145973100 0.813740760 0.644546150 H14 H 0.089371170 0.227889040 0.293107700 H15 H 0.227386610 -0.065735440 0.740627550 H16 H 0.124613030 -0.042061130 0.743596930 H17 H 0.258215920 0.154499120 0.628356350 H18 H -0.266639700 0.219716000 0.670751800 H19 H -0.182621780 0.135466050 0.700142550 H20 H -0.172452470 0.403364050 0.567454330 N1 N 0.081415020 0.225481500 0.332859550 N2 N 0.131471000 0.743457250 0.643586690 N3 N -0.226777060 0.239521550 0.655406860 N4 N 0.210019740 -0.012854720 0.717192770 O1 O 0.118062200 0.759891390 0.733509130 O2 O 0.051158090 0.067798210 0.318322090 O3 O -0.278341560 0.352547860 0.607327720 O4 O 0.305292260 0.015322860 0.689882010 #END data_SH1_00982 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.1653 _cell_length_b 13.1591 _cell_length_c 40.9327 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142585640 0.494967260 0.868406030 C2 C 0.200615030 0.487108350 0.900797390 C3 C 0.171062860 0.568548590 0.922479840 C4 C 0.213772370 0.575923150 0.952800470 C5 C 0.287571860 0.502843720 0.962877150 C6 C 0.317686690 0.420666260 0.941186550 C7 C 0.270432040 0.416268390 0.909502070 C8 C 0.076750160 0.589586830 0.873908090 C9 C 0.095211380 0.631295720 0.906015550 C10 C 0.044199500 0.716194880 0.915993710 C11 C -0.027246990 0.763249600 0.894545900 C12 C -0.046220190 0.721698540 0.862195410 C13 C 0.009486200 0.632158190 0.852853280 C14 C 0.212423150 0.503632660 0.838546570 C15 C 0.192437610 0.421841060 0.815892450 C16 C 0.246488660 0.415073810 0.787489600 C17 C 0.322594650 0.489147450 0.780372070 C18 C 0.343122250 0.571684260 0.803056270 C19 C 0.284094980 0.575401710 0.832637150 C20 C 0.080562380 0.399519270 0.860377280 C21 C 0.111697240 0.358086510 0.829260650 C22 C 0.065990460 0.272542260 0.817375020 C23 C -0.012483470 0.224526930 0.835856440 C24 C -0.044220370 0.265794920 0.867193270 C25 C 0.006309630 0.356057620 0.878627850 C26 C -0.120289580 0.218692790 0.884898020 C27 C -0.171439730 0.128825840 0.873920370 C28 C -0.061308240 0.137807750 0.825008980 C29 C 0.416990070 0.643028610 0.795926040 C30 C 0.476498410 0.640576290 0.766619800 C31 C 0.379542780 0.486005020 0.752000190 C32 C 0.389237910 0.350297690 0.951185290 C33 C 0.437088510 0.353436390 0.982616860 C34 C 0.333240730 0.506652750 0.993278030 C35 C -0.115579940 0.767854460 0.841616040 C36 C -0.171725750 0.856989960 0.850481380 C37 C -0.080987330 0.849273680 0.903372800 H1 H 0.192881420 0.636370060 0.969544790 H2 H 0.291949780 0.355504280 0.893000250 H3 H 0.056688190 0.749015900 0.939986830 H4 H -0.003671100 0.600104490 0.828817940 H5 H 0.232943620 0.354379260 0.770070190 H6 H 0.298358550 0.636410280 0.849844300 H7 H 0.087983880 0.239910550 0.794071730 H8 H -0.016367930 0.387919460 0.901944880 H9 H 0.369325580 0.427237100 0.733747240 H10 H 0.432859060 0.704763360 0.812642690 H11 H -0.144478770 0.248786030 0.908248810 H12 H -0.042521910 0.101921900 0.801958900 H13 H -0.170220450 0.030715970 0.834775270 H14 H 0.492012030 0.553816240 0.725093250 H15 H -0.186763760 0.954949940 0.889367700 H16 H -0.071624500 0.885309380 0.926986880 H17 H -0.130262910 0.737541810 0.817488990 H18 H 0.435509860 0.440259260 1.024426180 H19 H 0.315364360 0.565218540 1.010980060 H20 H 0.412184150 0.288838420 0.935230960 N1 N 0.450653030 0.556710690 0.745934000 N2 N -0.134876100 0.094222060 0.842906720 N3 N 0.402447740 0.436885690 1.002112530 N4 N -0.147747790 0.891945930 0.882701410 O1 O -0.239139550 0.081002020 0.887358070 O2 O 0.543253290 0.698945340 0.757791880 O3 O 0.500738970 0.295918080 0.994021520 O4 O -0.234410060 0.903962660 0.834467700 #END data_SH1_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 31.5946 _cell_length_b 8.4965 _cell_length_c 33.5083 _cell_angle_alpha 90.0 _cell_angle_beta 125.7932 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288497830 0.381371050 0.628864760 C2 C 0.328799040 0.255444880 0.662288050 C3 C 0.357177630 0.302354140 0.713245880 C4 C 0.395144450 0.206765860 0.749388520 C5 C 0.406549040 0.060690600 0.736496950 C6 C 0.378146250 0.012696920 0.685287360 C7 C 0.338520090 0.117597420 0.648610650 C8 C 0.296895830 0.505185510 0.666177320 C9 C 0.337639970 0.455273560 0.715627780 C10 C 0.351465120 0.548623130 0.754712800 C11 C 0.325453680 0.695340090 0.746380110 C12 C 0.284409270 0.746345870 0.696711380 C13 C 0.271308470 0.643727070 0.656802390 C14 C 0.295837660 0.446498790 0.590595660 C15 C 0.248996790 0.423071890 0.541515470 C16 C 0.247081680 0.472643580 0.501707270 C17 C 0.291537700 0.547524760 0.508920380 C18 C 0.338814730 0.571511830 0.558210810 C19 C 0.338839620 0.517132090 0.598913570 C20 C 0.232458660 0.318310900 0.596397630 C21 C 0.210188180 0.344572750 0.545068020 C22 C 0.160322020 0.297148100 0.509647870 C23 C 0.130472610 0.221691760 0.523660560 C24 C 0.152627810 0.194868070 0.575249780 C25 C 0.205318540 0.247066510 0.611133790 C26 C 0.123384470 0.121664050 0.588421800 C27 C 0.070899150 0.068899280 0.553242470 C28 C 0.079844380 0.171269130 0.489370780 C29 C 0.381649000 0.644172660 0.564788380 C30 C 0.382358830 0.699056410 0.524741880 C31 C 0.291759040 0.600037510 0.469978200 C32 C 0.389502720 -0.129008040 0.673201910 C33 C 0.428795470 -0.234926740 0.709181800 C34 C 0.444564870 -0.040583610 0.771552110 C35 C 0.259462980 0.888650400 0.689048700 C36 C 0.271963610 0.992333270 0.728293840 C37 C 0.337860490 0.794444520 0.784555900 H1 H 0.417020930 0.239290190 0.787934480 H2 H 0.316937060 0.083744200 0.610230480 H3 H 0.381937890 0.513827890 0.792211080 H4 H 0.240796930 0.679830350 0.619509860 H5 H 0.212370440 0.456437850 0.464466060 H6 H 0.373757620 0.534003050 0.635939120 H7 H 0.142693060 0.315494640 0.470843500 H8 H 0.222482880 0.228067070 0.649783290 H9 H 0.258247290 0.587044070 0.432051700 H10 H 0.417025300 0.662604870 0.601319280 H11 H 0.139504400 0.101132820 0.626714310 H12 H 0.060270910 0.186436640 0.450168650 H13 H 0.015617280 0.064019440 0.478235390 H14 H 0.333956370 0.708189610 0.449105500 H15 H 0.322088200 1.003667770 0.803825070 H16 H 0.367918100 0.765841270 0.822691560 H17 H 0.228863160 0.927713530 0.652228570 H18 H 0.482387000 -0.250734700 0.784291380 H19 H 0.467605620 -0.014276720 0.810542810 H20 H 0.368593240 -0.165842390 0.635201010 N1 N 0.334137360 0.670104090 0.477844430 N2 N 0.052673370 0.100587750 0.503600390 N3 N 0.454475530 -0.177276720 0.758370930 N4 N 0.312742460 0.931801950 0.775642480 O1 O 0.041545040 0.003383380 0.560500540 O2 O 0.417636160 0.764302500 0.526086000 O3 O 0.442109720 -0.362129590 0.702897000 O4 O 0.252734120 1.119794300 0.725975890 #END data_SH1_00984 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.5442 _cell_length_b 18.3385 _cell_length_c 8.5969 _cell_angle_alpha 90.0 _cell_angle_beta 61.9613 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140559280 0.213373060 0.595976970 C2 C 0.171420150 0.268927520 0.446859950 C3 C 0.265941730 0.312291660 0.425979730 C4 C 0.307371480 0.365349170 0.299808170 C5 C 0.256777080 0.377611400 0.189111220 C6 C 0.161622400 0.334177840 0.209355610 C7 C 0.121158300 0.278962840 0.344213700 C8 C 0.227545490 0.229647290 0.658010000 C9 C 0.300314030 0.288235990 0.555265760 C10 C 0.384214090 0.311568870 0.588830880 C11 C 0.399439480 0.277761760 0.725671060 C12 C 0.326522540 0.218763940 0.829624260 C13 C 0.239394320 0.196209550 0.789046900 C14 C 0.019546670 0.220707950 0.742735060 C15 C -0.040036890 0.152971300 0.764450440 C16 C -0.149683490 0.147504450 0.888825900 C17 C -0.204788040 0.208983480 0.996845220 C18 C -0.145349850 0.277333400 0.975746020 C19 C -0.029952860 0.280271700 0.842834940 C20 C 0.143725270 0.134208710 0.536258880 C21 C 0.036000660 0.100005470 0.638013570 C22 C 0.020300550 0.029095060 0.606164570 C23 C 0.110776860 -0.010838370 0.472065930 C24 C 0.219433520 0.023225360 0.369126380 C25 C 0.231647610 0.098042630 0.407844100 C26 C 0.306496120 -0.015937250 0.239543950 C27 C 0.295931930 -0.090422750 0.199117150 C28 C 0.099579000 -0.082713680 0.434230290 C29 C -0.199500790 0.336543280 1.081055000 C30 C -0.314284920 0.334659130 1.213981140 C31 C -0.315610870 0.206508720 1.124752180 C32 C 0.113235840 0.346505210 0.101469350 C33 C 0.152328470 0.401195790 -0.033426240 C34 C 0.295248550 0.430562450 0.059342910 C35 C 0.341998120 0.186391690 0.961839150 C36 C 0.428225540 0.208093190 1.004137760 C37 C 0.482962210 0.299180850 0.765306130 H1 H 0.378281410 0.398663760 0.281456890 H2 H 0.050267960 0.246040370 0.361212600 H3 H 0.440002680 0.355467150 0.513557460 H4 H 0.184207240 0.152294780 0.865204330 H5 H -0.196306360 0.097246260 0.907752750 H6 H 0.015707430 0.330797840 0.825208260 H7 H -0.059790010 0.002150730 0.680743260 H8 H 0.312087920 0.124339100 0.332419820 H9 H -0.366216550 0.157846720 1.149483820 H10 H -0.156023270 0.387662990 1.066429690 H11 H 0.387699830 0.008901190 0.162171100 H12 H 0.021665860 -0.112353170 0.504339100 H13 H 0.177164980 -0.171585730 0.280483370 H14 H -0.446532320 0.262886510 1.317858100 H15 H 0.556754220 0.282446500 0.922899620 H16 H 0.541037500 0.342659330 0.694621750 H17 H 0.288192090 0.142439530 1.039983290 H18 H 0.274760800 0.479817760 -0.137615070 H19 H 0.365667680 0.465401290 0.035081520 H20 H 0.042384980 0.314483590 0.115436090 N1 N -0.365331860 0.265185220 1.224497040 N2 N 0.186118840 -0.118959010 0.307322980 N3 N 0.246029650 0.440912550 -0.042893610 N4 N 0.495364480 0.266400240 0.894752520 O1 O 0.366410200 -0.130159360 0.088519630 O2 O -0.370432890 0.383131870 1.313976190 O3 O 0.116529450 0.416868050 -0.135775520 O4 O 0.449679940 0.183695340 1.117087150 #END data_SH1_00985 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.1276 _cell_length_b 14.9244 _cell_length_c 22.0237 _cell_angle_alpha 90.0 _cell_angle_beta 85.563 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319671880 0.503117740 0.313493120 C2 C 0.339878160 0.406185000 0.302505420 C3 C 0.341545810 0.384843280 0.238404360 C4 C 0.358442440 0.301498540 0.218480600 C5 C 0.374382120 0.235852070 0.261300020 C6 C 0.372812160 0.256850860 0.325886040 C7 C 0.354707040 0.345615430 0.344536620 C8 C 0.309979190 0.534841420 0.248825290 C9 C 0.323241440 0.463625510 0.205533610 C10 C 0.317523930 0.477622280 0.144996720 C11 C 0.298422460 0.562829640 0.124878540 C12 C 0.284994680 0.634821550 0.168188340 C13 C 0.291718240 0.616657690 0.231450490 C14 C 0.265335000 0.510786870 0.357732870 C15 C 0.276913830 0.566694850 0.408959650 C16 C 0.234192580 0.582488040 0.454045740 C17 C 0.178212500 0.543501410 0.450197150 C18 C 0.166240800 0.487165030 0.398772230 C19 C 0.212719580 0.472594210 0.352486310 C20 C 0.363506230 0.560643230 0.344915750 C21 C 0.337028120 0.597221080 0.401112520 C22 C 0.368582780 0.650730170 0.436505420 C23 C 0.427709160 0.670178280 0.417640910 C24 C 0.454649330 0.633603500 0.361136980 C25 C 0.419538250 0.577623120 0.325489780 C26 C 0.511945590 0.652847820 0.343291410 C27 C 0.547568940 0.708403270 0.378159470 C28 C 0.461666060 0.723895040 0.451679180 C29 C 0.111873860 0.449738150 0.395485590 C30 C 0.065087560 0.463467600 0.441099440 C31 C 0.133385100 0.557247480 0.494502240 C32 C 0.388330760 0.192779700 0.366974230 C33 C 0.406456630 0.104103920 0.349275790 C34 C 0.391808620 0.150474210 0.243675100 C35 C 0.266532480 0.717092330 0.148222570 C36 C 0.259581520 0.736418810 0.085463990 C37 C 0.291870800 0.580695590 0.064179040 H1 H 0.360064330 0.283788060 0.170579410 H2 H 0.353275040 0.362478040 0.392521420 H3 H 0.327209220 0.425236530 0.111563210 H4 H 0.281901830 0.669547230 0.264404050 H5 H 0.241780570 0.624226520 0.492998510 H6 H 0.204590590 0.430758120 0.313801410 H7 H 0.349710990 0.679031900 0.478911580 H8 H 0.438898290 0.549764960 0.283210830 H9 H 0.138453210 0.598253640 0.534349590 H10 H 0.102510250 0.407712920 0.357403990 H11 H 0.532412420 0.625964940 0.301319540 H12 H 0.445152360 0.753926930 0.494349210 H13 H 0.541731500 0.780468580 0.458054910 H14 H 0.048569340 0.530153920 0.522371010 H15 H 0.269145730 0.673974720 0.001988010 H16 H 0.300887810 0.531001400 0.028834950 H17 H 0.256425340 0.771123140 0.180080730 H18 H 0.419271530 0.027677730 0.271632380 H19 H 0.394253960 0.129070900 0.196527640 H20 H 0.387316060 0.207718820 0.415142500 N1 N 0.081150590 0.519731970 0.489706050 N2 N 0.517178010 0.741063010 0.432834350 N3 N 0.406559250 0.090051830 0.284947510 N4 N 0.273831200 0.661482010 0.046538700 O1 O 0.598269200 0.729849380 0.367029920 O2 O 0.015668320 0.434085850 0.443030740 O3 O 0.421051810 0.042459290 0.381249590 O4 O 0.243700210 0.805983710 0.062693850 #END data_SH1_00986 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.5751 _cell_length_b 18.5976 _cell_length_c 12.4084 _cell_angle_alpha 90.0 _cell_angle_beta 138.3285 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425636100 0.335318760 0.081968890 C2 C 0.588404670 0.360181620 0.162048210 C3 C 0.595902730 0.350499640 0.052302970 C4 C 0.731041820 0.369297170 0.099523780 C5 C 0.864367480 0.398471350 0.257549940 C6 C 0.857685660 0.408373210 0.368659590 C7 C 0.712577730 0.387729680 0.313062020 C8 C 0.341003410 0.310406310 -0.085207050 C9 C 0.444407140 0.320025070 -0.099103570 C10 C 0.392362100 0.301172020 -0.238955260 C11 C 0.235601850 0.272004050 -0.370839140 C12 C 0.130863020 0.262168320 -0.357727780 C13 C 0.191375230 0.282867530 -0.207828740 C14 C 0.438642070 0.276250580 0.177620460 C15 C 0.363075180 0.299215500 0.219313750 C16 C 0.360954880 0.254537520 0.305075550 C17 C 0.433669390 0.185226160 0.353031640 C18 C 0.509938680 0.161745370 0.311491380 C19 C 0.508947860 0.210826450 0.221030710 C20 C 0.334521490 0.394451820 0.073441630 C21 C 0.299323530 0.371595320 0.155526680 C22 C 0.218437100 0.416348750 0.162481660 C23 C 0.169114140 0.485631980 0.088337400 C24 C 0.204113760 0.509002540 0.005506530 C25 C 0.289605470 0.459843780 0.001571700 C26 C 0.155820830 0.576215990 -0.065881470 C27 C 0.070657080 0.625869880 -0.063208840 C28 C 0.086972660 0.533100180 0.091705140 C29 C 0.580001780 0.094508350 0.358517930 C30 C 0.582190240 0.044935330 0.448586560 C31 C 0.435007580 0.137831150 0.439920790 C32 C 0.987489360 0.436665900 0.521442010 C33 C 1.132881330 0.457514150 0.578912390 C34 C 1.004083500 0.418401940 0.311675290 C35 C -0.020743760 0.233879330 -0.486184720 C36 C -0.083037250 0.212971030 -0.636276070 C37 C 0.176783570 0.252010230 -0.515128660 H1 H 0.739696090 0.362562320 0.019382400 H2 H 0.705429250 0.394732400 0.394273830 H3 H 0.467694940 0.307858810 -0.252458180 H4 H 0.114949910 0.275917200 -0.195850660 H5 H 0.304984230 0.270508200 0.337913420 H6 H 0.565273070 0.194238340 0.188979850 H7 H 0.190527690 0.400460790 0.223395170 H8 H 0.316742530 0.476352000 -0.059680490 H9 H 0.381011720 0.150864390 0.475999630 H10 H 0.637073490 0.076508980 0.328209280 H11 H 0.181268780 0.594134400 -0.127829120 H12 H 0.055893230 0.520149430 0.150712230 H13 H -0.018048970 0.632381990 0.024022800 H14 H 0.504724320 0.038583080 0.547064370 H15 H -0.013280530 0.210205870 -0.742452380 H16 H 0.246579550 0.257453180 -0.535429020 H17 H -0.099648470 0.226338300 -0.477679220 H18 H 1.229524350 0.460159880 0.499604340 H19 H 1.019477210 0.412903330 0.237005410 H20 H 0.983755450 0.444258440 0.605072410 N1 N 0.504292920 0.072951060 0.483428390 N2 N 0.042053160 0.597954460 0.020950900 N3 N 1.127654470 0.445706070 0.460968940 N4 N 0.028814890 0.224715590 -0.637209900 O1 O 0.022338160 0.686143350 -0.121601820 O2 O 0.640021840 -0.015340600 0.496397980 O3 O 1.254295970 0.482884490 0.710299160 O4 O -0.213934470 0.187598130 -0.757051790 #END data_SH1_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 9.0035 _cell_length_b 20.4774 _cell_length_c 27.9729 _cell_angle_alpha 90.0 _cell_angle_beta 111.5092 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.569804550 0.581388500 0.336898740 C2 C 0.554453980 0.592629290 0.281074920 C3 C 0.512987250 0.659840910 0.266546570 C4 C 0.493307460 0.680500500 0.218168060 C5 C 0.513918120 0.635361930 0.182185300 C6 C 0.555660610 0.567640660 0.196535170 C7 C 0.575049620 0.548334350 0.247966550 C8 C 0.532672820 0.649354070 0.352692110 C9 C 0.499660270 0.694576530 0.310401080 C10 C 0.463520490 0.758153710 0.316208240 C11 C 0.458635940 0.779524520 0.364199200 C12 C 0.491726670 0.734285280 0.406934600 C13 C 0.529163630 0.667834490 0.398843560 C14 C 0.457859980 0.528043730 0.342593270 C15 C 0.548697610 0.477137880 0.376533830 C16 C 0.472054880 0.424617740 0.386976240 C17 C 0.302143090 0.420405570 0.364197990 C18 C 0.209928830 0.471457780 0.330002750 C19 C 0.296359080 0.525757410 0.320237730 C20 C 0.734254040 0.555520670 0.371226670 C21 C 0.717943920 0.493961670 0.394065640 C22 C 0.850418490 0.462225890 0.426169120 C23 C 1.004572750 0.490217040 0.436951460 C24 C 1.021912800 0.552158870 0.414105690 C25 C 0.878642340 0.583637570 0.380557910 C26 C 1.171766800 0.578836560 0.424798090 C27 C 1.315687030 0.548232230 0.458077100 C28 C 1.142645360 0.460221660 0.469138100 C29 C 0.045416750 0.466904150 0.308147110 C30 C -0.042671880 0.413249410 0.317404180 C31 C 0.218419910 0.368380830 0.373428010 C32 C 0.575324630 0.524322940 0.161390330 C33 C 0.556523190 0.542629800 0.110044250 C34 C 0.495457680 0.653601740 0.132727610 C35 C 0.486690120 0.755487980 0.453252010 C36 C 0.449662220 0.821413520 0.462026080 C37 C 0.422736410 0.843283920 0.372212840 H1 H 0.462162880 0.730720740 0.206303680 H2 H 0.606183810 0.498024460 0.259349180 H3 H 0.438259280 0.793086340 0.285041760 H4 H 0.554168160 0.633406870 0.430280700 H5 H 0.537523800 0.385731430 0.412334620 H6 H 0.229578520 0.564289510 0.294830160 H7 H 0.841391760 0.415935050 0.443810500 H8 H 0.889263730 0.629869420 0.363177890 H9 H 0.277425810 0.328208870 0.398385440 H10 H -0.024339880 0.504637340 0.282646230 H11 H 1.185993320 0.624914090 0.407993900 H12 H 1.140882810 0.414003540 0.487793010 H13 H 1.386615010 0.465351130 0.502213830 H14 H -0.001795350 0.327399600 0.358450940 H15 H 0.392579310 0.908835150 0.423292890 H16 H 0.396514630 0.880228910 0.342515990 H17 H 0.511125250 0.722213740 0.485301990 H18 H 0.501810170 0.623888210 0.063527830 H19 H 0.464454210 0.703019910 0.118779070 H20 H 0.606397580 0.473814490 0.171679760 N1 N 0.058549650 0.365687960 0.351478730 N2 N 1.286114210 0.487665000 0.478595220 N3 N 0.515565530 0.610102010 0.099675810 N4 N 0.419006440 0.862041660 0.417765860 O1 O 1.453434380 0.567052500 0.470237380 O2 O -0.186797760 0.404059200 0.300372690 O3 O 0.570788480 0.508885890 0.075956270 O4 O 0.441755270 0.845520520 0.500976620 #END data_SH1_00988 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.858 _cell_length_b 26.9893 _cell_length_c 13.5849 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.797731250 0.597326930 0.135019080 C2 C 0.846505990 0.609427780 0.057500260 C3 C 0.890457290 0.644183850 0.096776770 C4 C 0.938032440 0.660042100 0.039694110 C5 C 0.943994060 0.642094700 -0.058715720 C6 C 0.899935060 0.607107240 -0.098744950 C7 C 0.850653550 0.591550300 -0.035603720 C8 C 0.818523880 0.628883990 0.222745240 C9 C 0.873325400 0.656095090 0.197963840 C10 C 0.899733710 0.686668510 0.265904550 C11 C 0.872894450 0.691521620 0.361246260 C12 C 0.817739620 0.664250390 0.386712030 C13 C 0.791701640 0.632537890 0.312517870 C14 C 0.732440520 0.609095450 0.100916800 C15 C 0.694904360 0.565075940 0.104862580 C16 C 0.634834380 0.567279280 0.077475850 C17 C 0.609493680 0.613230550 0.045051210 C18 C 0.646994940 0.657688140 0.040894100 C19 C 0.710006030 0.653400660 0.070526980 C20 C 0.793462660 0.541892900 0.158894840 C21 C 0.732270830 0.523924960 0.140361110 C22 C 0.718369050 0.475282170 0.156831780 C23 C 0.764576790 0.442436460 0.192355480 C24 C 0.826264450 0.460256480 0.211177940 C25 C 0.838560310 0.511822250 0.192661310 C26 C 0.870677200 0.428132650 0.245565120 C27 C 0.859306700 0.376705570 0.264414810 C28 C 0.753058500 0.392866700 0.210279470 C29 C 0.621999430 0.702004830 0.009386680 C30 C 0.559404130 0.706992210 -0.020397420 C31 C 0.549003130 0.617593410 0.016500460 C32 C 0.906127740 0.589961070 -0.194150540 C33 C 0.954855080 0.605018860 -0.258081340 C34 C 0.991224760 0.656895990 -0.119734800 C35 C 0.792120340 0.669214230 0.479262090 C36 C 0.817371850 0.700589300 0.554046400 C37 C 0.897679230 0.721925120 0.432830370 H1 H 0.971654920 0.686130990 0.067452650 H2 H 0.817364450 0.565470490 -0.064204420 H3 H 0.940901500 0.707510370 0.249126680 H4 H 0.750568230 0.611913800 0.330189180 H5 H 0.605672040 0.534749480 0.079761590 H6 H 0.738667690 0.686167850 0.067901890 H7 H 0.672760030 0.460865660 0.143492730 H8 H 0.884306590 0.525770910 0.206291320 H9 H 0.517791540 0.586399260 0.017276830 H10 H 0.649513240 0.735310850 0.006024950 H11 H 0.916732880 0.441017700 0.259810250 H12 H 0.708433120 0.376446670 0.198292900 H13 H 0.788566910 0.326551430 0.256594730 H14 H 0.482022450 0.664149320 -0.034467590 H15 H 0.889923250 0.748137990 0.573894790 H16 H 0.938680600 0.743588460 0.420228860 H17 H 0.751073800 0.649083320 0.498964890 H18 H 1.030449140 0.650452850 -0.256190230 H19 H 1.026074730 0.682835430 -0.096000330 H20 H 0.873589080 0.563913640 -0.224656290 N1 N 0.526378470 0.661293710 -0.013683420 N2 N 0.797407680 0.362807880 0.243679240 N3 N 0.995707050 0.639411730 -0.212012820 N4 N 0.871464630 0.725776390 0.521915490 O1 O 0.894653960 0.345090530 0.294583270 O2 O 0.532519030 0.743914960 -0.049331640 O3 O 0.964886520 0.592451190 -0.342969460 O4 O 0.798876090 0.707853060 0.637681310 #END data_SH1_00989 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1714 _cell_length_b 15.4601 _cell_length_c 29.7961 _cell_angle_alpha 90.0 _cell_angle_beta 34.1948 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804584950 0.268338610 0.661398530 C2 C 0.748742210 0.246770740 0.730105900 C3 C 0.828219550 0.165696960 0.714900010 C4 C 0.795782990 0.134185290 0.768825070 C5 C 0.683164500 0.181762580 0.840075150 C6 C 0.602715030 0.263410280 0.855781190 C7 C 0.641094100 0.293797390 0.797084920 C8 C 0.924422750 0.190926200 0.605342670 C9 C 0.935804360 0.131504180 0.638500920 C10 C 1.036299490 0.057747950 0.598029170 C11 C 1.129695920 0.039863650 0.522988990 C12 C 1.118864140 0.099371440 0.489246460 C13 C 1.011198320 0.176151790 0.534245810 C14 C 0.643454440 0.280088690 0.688535670 C15 C 0.648049050 0.364990680 0.666621890 C16 C 0.516298260 0.389074000 0.685226890 C17 C 0.374533930 0.329954120 0.726327420 C18 C 0.369036950 0.244392530 0.748569030 C19 C 0.511005590 0.222173390 0.727602100 C20 C 0.901713640 0.355582200 0.621622730 C21 C 0.806186450 0.411219340 0.625651320 C22 C 0.869820940 0.492424400 0.593636580 C23 C 1.030822790 0.521830340 0.556305290 C24 C 1.127689480 0.466193500 0.552025330 C25 C 1.055070450 0.381222140 0.586641810 C26 C 1.283478080 0.495312460 0.515745590 C27 C 1.357783360 0.579648970 0.480976960 C28 C 1.101259150 0.603376360 0.522950050 C29 C 0.231146130 0.187628410 0.788358470 C30 C 0.088706900 0.208582300 0.809732130 C31 C 0.237787980 0.350902220 0.746629150 C32 C 0.493833360 0.308969640 0.924976840 C33 C 0.454097880 0.279765450 0.984074100 C34 C 0.645778740 0.152921880 0.896686780 C35 C 1.209856490 0.081438400 0.416525350 C36 C 1.317635620 0.005375340 0.370885120 C37 C 1.233313640 -0.033775970 0.479479160 H1 H 0.853860720 0.073455330 0.758809620 H2 H 0.582269830 0.354565110 0.807788710 H3 H 1.047037650 0.012073040 0.621638600 H4 H 1.001545950 0.221272710 0.510015560 H5 H 0.516663440 0.452467570 0.669439440 H6 H 0.509109150 0.158645480 0.743713900 H7 H 0.800581120 0.535469290 0.595882690 H8 H 1.125517470 0.338831560 0.584000450 H9 H 0.231259100 0.413175830 0.732400070 H10 H 0.225805970 0.123792830 0.805179290 H11 H 1.356597960 0.454419900 0.512242080 H12 H 1.037931250 0.649056030 0.523444760 H13 H 1.303574630 0.689184600 0.463945370 H14 H 0.006480610 0.309893840 0.799934700 H15 H 1.395313830 -0.103059560 0.377578080 H16 H 1.248885490 -0.081599510 0.500092650 H17 H 1.202688270 0.125299660 0.390883370 H18 H 0.512687960 0.177399150 1.004325150 H19 H 0.699986310 0.092821540 0.889865200 H20 H 0.433300320 0.369804770 0.937241850 N1 N 0.106106530 0.294002870 0.785295460 N2 N 1.252956570 0.629347220 0.488215180 N3 N 0.539345940 0.199011640 0.963182710 N4 N 1.319742020 -0.048953020 0.409036340 O1 O 1.493345600 0.612132080 0.447638280 O2 O -0.039078250 0.164065430 0.844614490 O3 O 0.360594680 0.314250820 1.046931180 O4 O 1.403326160 -0.017077710 0.306500590 #END data_SH1_00990 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 20.9271 _cell_length_b 20.9271 _cell_length_c 40.504 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270031790 -0.071854410 0.666072770 C2 C 0.236621310 -0.116133430 0.690820570 C3 C 0.268520070 -0.113659450 0.722430580 C4 C 0.246464460 -0.149658050 0.748151660 C5 C 0.191861120 -0.189611080 0.743592470 C6 C 0.159508520 -0.192344120 0.711848360 C7 C 0.184627770 -0.153492220 0.685545370 C8 C 0.324411270 -0.043836740 0.686925960 C9 C 0.322274180 -0.069386640 0.720046500 C10 C 0.366633170 -0.050681770 0.742821800 C11 C 0.414949490 -0.005856620 0.733697490 C12 C 0.417399050 0.020061260 0.700408320 C13 C 0.369574780 -0.001184450 0.677339380 C14 C 0.293491330 -0.106617980 0.635020350 C15 C 0.265418270 -0.078467970 0.605856620 C16 C 0.279940590 -0.102283370 0.575365970 C17 C 0.322912920 -0.154999080 0.572531370 C18 C 0.351354400 -0.183573050 0.601774890 C19 C 0.334499820 -0.156724550 0.633317850 C20 C 0.225586090 -0.020833600 0.651525780 C21 C 0.223835650 -0.025940670 0.615963490 C22 C 0.186977500 0.015143980 0.597959830 C23 C 0.150318080 0.062995110 0.614476320 C24 C 0.151843410 0.068423060 0.650261500 C25 C 0.191438690 0.023994860 0.668088400 C26 C 0.116149890 0.114933200 0.666012540 C27 C 0.076469080 0.159559900 0.648693490 C28 C 0.112188680 0.105808190 0.597494750 C29 C 0.392918720 -0.234610450 0.598754490 C30 C 0.410254790 -0.261976890 0.567581560 C31 C 0.339299320 -0.181001530 0.542305530 C32 C 0.106669390 -0.231202680 0.707695700 C33 C 0.080984050 -0.270202440 0.733575830 C34 C 0.167502170 -0.227043960 0.768758300 C35 C 0.464389730 0.063451650 0.691828960 C36 C 0.512379720 0.085153810 0.714443030 C37 C 0.461025130 0.014734550 0.755739840 H1 H 0.269567670 -0.148654300 0.772138120 H2 H 0.161113470 -0.154916160 0.661700130 H3 H 0.366070940 -0.069160520 0.767858990 H4 H 0.370654130 0.017629830 0.652400990 H5 H 0.259494560 -0.081998700 0.553079980 H6 H 0.355242750 -0.177420450 0.655398180 H7 H 0.184834650 0.012308240 0.571225520 H8 H 0.193174480 0.027331130 0.694789740 H9 H 0.320383590 -0.162718910 0.519260420 H10 H 0.414351650 -0.256223020 0.620363400 H11 H 0.116944840 0.119381980 0.692636090 H12 H 0.108195020 0.105222700 0.570821260 H13 H 0.050393010 0.181494610 0.601037210 H14 H 0.391587860 -0.249344290 0.518130000 H15 H 0.539483720 0.071763920 0.762786720 H16 H 0.462807170 -0.002079590 0.781028160 H17 H 0.466639760 0.083031270 0.667119120 H18 H 0.098546820 -0.291448370 0.782343580 H19 H 0.188585760 -0.227958970 0.793190510 H20 H 0.082238170 -0.233585800 0.684170920 N1 N 0.379856180 -0.230598710 0.540370530 N2 N 0.078197860 0.150337070 0.613672900 N3 N 0.116064030 -0.264188680 0.763771950 N4 N 0.505916530 0.056953130 0.746481930 O1 O 0.043110060 0.202306780 0.659882160 O2 O 0.446159060 -0.306703790 0.561938870 O3 O 0.034951690 -0.306088820 0.732787160 O4 O 0.555864610 0.123007050 0.709684930 #END data_SH1_00991 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 12.324 _cell_length_b 24.4263 _cell_length_c 14.4823 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324098370 0.180719340 0.718498450 C2 C 0.361291910 0.161779470 0.622617870 C3 C 0.444814140 0.120570060 0.631013530 C4 C 0.489594880 0.097997240 0.553587310 C5 C 0.453413280 0.115358380 0.464616780 C6 C 0.369379630 0.156813700 0.455629980 C7 C 0.324816390 0.179308090 0.539316770 C8 C 0.395299970 0.145927190 0.782532870 C9 C 0.465633480 0.110860450 0.728934630 C10 C 0.536133820 0.076289930 0.772495750 C11 C 0.539802250 0.075056110 0.871020360 C12 C 0.469257040 0.110232930 0.925419920 C13 C 0.396458940 0.145913610 0.876210890 C14 C 0.337586000 0.242472650 0.733825890 C15 C 0.234397730 0.267085780 0.756606960 C16 C 0.227967300 0.322054650 0.773071950 C17 C 0.323606190 0.354895210 0.767639960 C18 C 0.427744750 0.330405960 0.744754350 C19 C 0.430173040 0.272324740 0.728017350 C20 C 0.202201010 0.172695510 0.734994780 C21 C 0.151495880 0.224359210 0.757319420 C22 C 0.042631580 0.226537660 0.774662060 C23 C -0.020472220 0.177571870 0.770574300 C24 C 0.030002600 0.125426030 0.748151570 C25 C 0.144951390 0.125327730 0.730473450 C26 C -0.031859960 0.078246860 0.744363620 C27 C -0.146332400 0.077537530 0.761733220 C28 C -0.130914930 0.177394760 0.787475450 C29 C 0.519877330 0.362581010 0.739680380 C30 C 0.519055980 0.420437330 0.756099000 C31 C 0.321814180 0.410703310 0.783649060 C32 C 0.334934410 0.173339970 0.369134660 C33 C 0.378317070 0.151430650 0.285086740 C34 C 0.495895220 0.093912110 0.383973780 C35 C 0.473452940 0.108713450 1.020804950 C36 C 0.545353150 0.073484330 1.070987090 C37 C 0.609552820 0.040880900 0.918696480 H1 H 0.552442110 0.066978490 0.558022780 H2 H 0.262068590 0.210265920 0.533954020 H3 H 0.589808940 0.049540410 0.733828580 H4 H 0.343248840 0.172440240 0.915634270 H5 H 0.151446250 0.341536220 0.790306950 H6 H 0.507119110 0.253350580 0.710851320 H7 H 0.002601320 0.264825320 0.791583340 H8 H 0.183985050 0.086811880 0.713653460 H9 H 0.247827180 0.432328100 0.801107020 H10 H 0.597785330 0.344759600 0.722706700 H11 H 0.004908350 0.039225650 0.727736530 H12 H -0.175137680 0.214362470 0.804661210 H13 H -0.269136280 0.130967260 0.795606030 H14 H 0.410979620 0.481446810 0.789895150 H15 H 0.662629370 0.015412150 1.045770020 H16 H 0.664910510 0.013331350 0.883755380 H17 H 0.421297700 0.134726120 1.061941820 H18 H 0.491897160 0.095079660 0.242490360 H19 H 0.558726610 0.062875290 0.384195310 H20 H 0.272436570 0.204164190 0.361678150 N1 N 0.413044010 0.440596020 0.778068420 N2 N -0.188278260 0.130716470 0.783135970 N3 N 0.460326320 0.111011700 0.301195790 N4 N 0.611271760 0.040568360 1.011420040 O1 O -0.208780290 0.038692750 0.760378340 O2 O 0.594683000 0.452747650 0.753573580 O3 O 0.354400980 0.162789170 0.205480050 O4 O 0.556098270 0.068666980 1.154459940 #END data_SH1_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 8.4722 _cell_length_b 26.5742 _cell_length_c 17.9058 _cell_angle_alpha 90.0 _cell_angle_beta 118.1036 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042047550 0.049821850 0.302324150 C2 C 0.100565790 0.044898600 0.233593870 C3 C -0.026378320 0.069727950 0.156863740 C4 C 0.000177500 0.069893180 0.087304700 C5 C 0.153721530 0.045437240 0.090947050 C6 C 0.282065750 0.020371980 0.167957830 C7 C 0.247973030 0.021278870 0.239476670 C8 C -0.131856580 0.080110490 0.256646690 C9 C -0.168692060 0.091292270 0.170981300 C10 C -0.317968190 0.118102750 0.118867370 C11 C -0.436902540 0.134941940 0.149548510 C12 C -0.400695200 0.123828550 0.235694240 C13 C -0.241669370 0.095458960 0.288044830 C14 C 0.016875410 -0.001045640 0.335788880 C15 C 0.130976150 -0.004253650 0.426185630 C16 C 0.129661070 -0.046636070 0.469056500 C17 C 0.015118300 -0.087594070 0.424060770 C18 C -0.100096110 -0.084632160 0.333078040 C19 C -0.093702260 -0.039165360 0.290875450 C20 C 0.182650240 0.075324290 0.383267530 C21 C 0.232490920 0.042509560 0.455258180 C22 C 0.356611440 0.057905240 0.534051910 C23 C 0.436476270 0.106481010 0.544722780 C24 C 0.386972300 0.139712930 0.472560400 C25 C 0.255551410 0.121720850 0.390902050 C26 C 0.465150730 0.186681100 0.483590950 C27 C 0.596163510 0.205234540 0.564345650 C28 C 0.562796880 0.123980930 0.622988240 C29 C -0.210532810 -0.124512440 0.290109700 C30 C -0.218719000 -0.170055680 0.331012130 C31 C 0.008343990 -0.131364810 0.464231040 C32 C 0.430315070 -0.003205590 0.170808110 C33 C 0.466482780 -0.004505690 0.100292150 C34 C 0.187221090 0.044431790 0.022470020 C35 C -0.516745250 0.140317900 0.264779270 C36 C -0.675634050 0.168589240 0.213623810 C37 C -0.589878420 0.162201210 0.099577530 H1 H -0.093169490 0.088273690 0.028915860 H2 H 0.342250270 0.002782840 0.297445210 H3 H -0.348662290 0.126996140 0.054266670 H4 H -0.212501030 0.086815660 0.352465880 H5 H 0.214086200 -0.049986240 0.536946780 H6 H -0.178683390 -0.036284000 0.223034120 H7 H 0.396352970 0.033972050 0.589144850 H8 H 0.216970970 0.145992910 0.336361760 H9 H 0.089523690 -0.136803790 0.531819180 H10 H -0.296813500 -0.122689730 0.222394240 H11 H 0.429254880 0.211706130 0.430302080 H12 H 0.607549150 0.101747510 0.680134520 H13 H 0.728188880 0.182356160 0.688735360 H14 H -0.104787210 -0.201224410 0.450247860 H15 H -0.811141630 0.197508420 0.093052060 H16 H -0.627236060 0.172157730 0.034670600 H17 H -0.491037100 0.132248530 0.328787120 H18 H 0.356234510 0.020588120 -0.022785810 H19 H 0.098762760 0.062132730 -0.037366270 H20 H 0.526659810 -0.021969080 0.227813260 N1 N -0.100697550 -0.169301920 0.420312030 N2 N 0.635753720 0.169846150 0.631173740 N3 N 0.332754110 0.021137700 0.027679240 N4 N -0.699377800 0.177567980 0.130100560 O1 O 0.673701110 0.245714850 0.581598510 O2 O -0.310276300 -0.207452090 0.299845360 O3 O 0.591994600 -0.024011930 0.095487940 O4 O -0.787119440 0.185002550 0.232335740 #END data_SH1_00993 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.4704 _cell_length_b 19.499 _cell_length_c 21.2957 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.742504630 0.049632070 0.635960730 C2 C 0.738877910 0.001789060 0.693039230 C3 C 0.668121980 0.005263640 0.721794010 C4 C 0.653122740 -0.033488330 0.773622480 C5 C 0.707672650 -0.077291780 0.799091920 C6 C 0.779009340 -0.081057420 0.770400610 C7 C 0.792069330 -0.039208760 0.715873630 C8 C 0.666269500 0.080794760 0.635196160 C9 C 0.623659790 0.053637900 0.686372450 C10 C 0.553724980 0.074653340 0.694433700 C11 C 0.523140630 0.123468010 0.652073050 C12 C 0.565700280 0.151024420 0.600458350 C13 C 0.639107140 0.127233470 0.594014280 C14 C 0.802748670 0.103505380 0.640775910 C15 C 0.851576830 0.097662580 0.588041710 C16 C 0.909419350 0.140973740 0.583051020 C17 C 0.921234160 0.191883330 0.630146380 C18 C 0.872313940 0.198069670 0.683352140 C19 C 0.812197370 0.151202620 0.686431920 C20 C 0.762130030 0.012421600 0.574834960 C21 C 0.826706250 0.041887170 0.547664870 C22 C 0.853822360 0.016282510 0.492785860 C23 C 0.818028490 -0.039612810 0.462576170 C24 C 0.753009800 -0.069529290 0.489644680 C25 C 0.726632350 -0.040687030 0.547514530 C26 C 0.718768080 -0.123658210 0.460008500 C27 C 0.744210680 -0.153044640 0.402407770 C28 C 0.843095610 -0.067550080 0.406986870 C29 C 0.884245760 0.247556520 0.728700490 C30 C 0.943766720 0.294639980 0.726440550 C31 C 0.978871280 0.237057370 0.627455060 C32 C 0.831453460 -0.123642410 0.795446130 C33 C 0.819465870 -0.165657670 0.849674810 C34 C 0.695467540 -0.117612890 0.851456820 C35 C 0.535555410 0.198273730 0.559697570 C36 C 0.462614080 0.222556040 0.565360150 C37 C 0.452668830 0.146530220 0.658013890 H1 H 0.600409310 -0.031806320 0.796095820 H2 H 0.844953880 -0.041355620 0.693850490 H3 H 0.520579730 0.055036320 0.732494910 H4 H 0.671662500 0.147223190 0.555798080 H5 H 0.946890770 0.137643290 0.543908000 H6 H 0.775151630 0.155050490 0.725776560 H7 H 0.902240160 0.037502050 0.471415400 H8 H 0.678204750 -0.062337690 0.568384990 H9 H 1.017958920 0.236120520 0.589515490 H10 H 0.848157870 0.252596230 0.768485740 H11 H 0.670343680 -0.146298140 0.479760310 H12 H 0.891120320 -0.048468040 0.383551370 H13 H 0.827085110 -0.140286360 0.338894730 H14 H 1.031033360 0.317324120 0.670077250 H15 H 0.373631750 0.209094520 0.622182960 H16 H 0.417112780 0.128752870 0.695074430 H17 H 0.566763910 0.219102260 0.521129850 H18 H 0.738372760 -0.187706580 0.912783690 H19 H 0.643945410 -0.118020650 0.875796690 H20 H 0.884721750 -0.126827870 0.774450940 N1 N 0.988669600 0.284450290 0.672422930 N2 N 0.808339550 -0.120138390 0.379600430 N3 N 0.747787430 -0.158348110 0.874412840 N4 N 0.425296530 0.192479770 0.617472450 O1 O 0.718650990 -0.200510420 0.372212630 O2 O 0.959617220 0.340072600 0.763486120 O3 O 0.861350480 -0.204918930 0.875753450 O4 O 0.430447930 0.263850740 0.532441520 #END data_SH1_00994 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.1169 _cell_length_b 15.2217 _cell_length_c 58.5567 _cell_angle_alpha 90.0 _cell_angle_beta 41.9629 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276882390 0.863954850 0.898292670 C2 C 0.076221070 0.845423520 0.922880820 C3 C -0.022257050 0.857927820 0.957805750 C4 C -0.204006180 0.844805040 0.983959440 C5 C -0.295643740 0.818727780 0.976564420 C6 C -0.197417620 0.806020300 0.941475890 C7 C -0.006118280 0.820694690 0.914850510 C8 C 0.282463550 0.888371550 0.922905990 C9 C 0.104029720 0.884232000 0.957821170 C10 C 0.078315850 0.903612530 0.983993340 C11 C 0.228488100 0.927912210 0.976626020 C12 C 0.408467660 0.932218120 0.941547400 C13 C 0.428378350 0.911172770 0.914902330 C14 C 0.398006900 0.785754540 0.875164590 C15 C 0.527250160 0.810744780 0.839673450 C16 C 0.648801890 0.750670260 0.814625530 C17 C 0.647242390 0.663321460 0.823734880 C18 C 0.517563680 0.637698400 0.859402490 C19 C 0.392369920 0.703430400 0.884812900 C20 C 0.350806270 0.936274260 0.872218940 C21 C 0.498343570 0.902912380 0.837869650 C22 C 0.584178560 0.956716510 0.810592080 C23 C 0.527249510 1.045838360 0.816246180 C24 C 0.378863440 1.079876080 0.850745590 C25 C 0.292929660 1.020528560 0.878605470 C26 C 0.324783770 1.166292010 0.855937650 C27 C 0.408634430 1.226322640 0.828538890 C28 C 0.609226050 1.103170770 0.789595140 C29 C 0.517216470 0.552932700 0.867947120 C30 C 0.640721120 0.486626800 0.843022440 C31 C 0.767148800 0.599884590 0.799449040 C32 C -0.287467220 0.780749490 0.934594960 C33 C -0.477749480 0.765834770 0.960747040 C34 C -0.479365320 0.804526320 1.002023650 C35 C 0.552981600 0.955832440 0.934692840 C36 C 0.535807190 0.976997850 0.960865110 C37 C 0.210255240 0.948193460 1.002104360 H1 H -0.281068010 0.853757720 1.010409450 H2 H 0.069340370 0.811537880 0.888529640 H3 H -0.054338450 0.900996280 1.010436670 H4 H 0.561605090 0.914027380 0.888588160 H5 H 0.747247960 0.767783140 0.787781540 H6 H 0.294671120 0.685510250 0.911543660 H7 H 0.695346880 0.933261090 0.784542410 H8 H 0.182039440 1.044765830 0.904510390 H9 H 0.868270810 0.613216830 0.772301600 H10 H 0.421272960 0.533189250 0.894416660 H11 H 0.214489780 1.192280810 0.881511440 H12 H 0.720705470 1.083404560 0.763095650 H13 H 0.613660600 1.228214220 0.775988560 H14 H 0.850942760 0.472170240 0.790792410 H15 H 0.339298210 0.985591000 1.013256780 H16 H 0.081231290 0.946678430 1.028924950 H17 H 0.687489800 0.959237520 0.908675170 H18 H -0.696675240 0.769762480 1.013136580 H19 H -0.563040670 0.812458800 1.028849500 H20 H -0.215634800 0.771114770 0.908569880 N1 N 0.762622920 0.518217650 0.808750830 N2 N 0.552852240 1.186681200 0.795662130 N3 N -0.562067130 0.780018450 0.994326930 N4 N 0.353890710 0.970854430 0.994433240 O1 O 0.372688310 1.303427640 0.830027790 O2 O 0.652933050 0.410237120 0.847516980 O3 O -0.571048470 0.743559550 0.957742970 O4 O 0.652825420 0.998542110 0.957886150 #END data_SH1_00995 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.844 _cell_length_b 13.4459 _cell_length_c 22.413 _cell_angle_alpha 90.0 _cell_angle_beta 93.6248 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.690998930 0.234873480 0.072215150 C2 C 0.747568150 0.324407660 0.104229930 C3 C 0.670634920 0.370355240 0.143487880 C4 C 0.704086810 0.451797320 0.176481630 C5 C 0.815221800 0.491062930 0.171909300 C6 C 0.893117230 0.445207730 0.132493140 C7 C 0.853774340 0.359558330 0.098700040 C8 C 0.573556780 0.234606470 0.097382340 C9 C 0.564084600 0.315363240 0.139298000 C10 C 0.465889660 0.328856600 0.167115990 C11 C 0.373015060 0.262815640 0.154525260 C12 C 0.381932450 0.181372170 0.112389280 C13 C 0.487185450 0.170372020 0.084272490 C14 C 0.686913950 0.243192800 0.003866480 C15 C 0.743560360 0.159333320 -0.021299280 C16 C 0.749829230 0.151941340 -0.081785000 C17 C 0.700168160 0.227400900 -0.119825090 C18 C 0.643012040 0.312013910 -0.094814990 C19 C 0.638741310 0.316325510 -0.030819640 C20 C 0.755986340 0.137291980 0.083388270 C21 C 0.785859530 0.094488260 0.027394760 C22 C 0.844396710 0.006975790 0.027073080 C23 C 0.875751830 -0.041716630 0.082268300 C24 C 0.845975450 0.000920100 0.138797520 C25 C 0.784266820 0.093224850 0.136707410 C26 C 0.876767400 -0.046839260 0.192000830 C27 C 0.938186230 -0.138723230 0.194973420 C28 C 0.935034390 -0.130386720 0.084576940 C29 C 0.595192610 0.384680100 -0.132055210 C30 C 0.598596800 0.381673700 -0.195832170 C31 C 0.703971860 0.223685530 -0.181327640 C32 C 1.000557710 0.483834610 0.128392610 C33 C 1.041210330 0.569003310 0.161661920 C34 C 0.853516450 0.573312130 0.204247490 C35 C 0.291480870 0.117834020 0.100519170 C36 C 0.186086090 0.127603260 0.128056410 C37 C 0.271690300 0.272991140 0.181378890 H1 H 0.647913660 0.487676120 0.206295350 H2 H 0.910708500 0.324383140 0.069076500 H3 H 0.456621430 0.388935350 0.198779340 H4 H 0.495379210 0.110057530 0.052721720 H5 H 0.791903780 0.089707420 -0.101801820 H6 H 0.596472520 0.378886160 -0.011369190 H7 H 0.867852340 -0.026715440 -0.014376460 H8 H 0.761323040 0.126116410 0.178425870 H9 H 0.744788110 0.163393510 -0.203757240 H10 H 0.552452400 0.447955670 -0.113896340 H11 H 0.855025300 -0.015737450 0.234321590 H12 H 0.960679820 -0.167385610 0.044664020 H13 H 1.006870130 -0.239478070 0.138414390 H14 H 0.659717400 0.292402280 -0.261037370 H15 H 0.111804960 0.217779910 0.188567590 H16 H 0.257632020 0.331530660 0.213304500 H17 H 0.297236430 0.056984800 0.069232910 H18 H 0.985840130 0.668939030 0.222919040 H19 H 0.801198240 0.612102760 0.234669320 H20 H 1.059194240 0.450266450 0.099193290 N1 N 0.656522450 0.295721200 -0.216033720 N2 N 0.963438420 -0.174552460 0.137142170 N3 N 0.958498530 0.608664450 0.199063970 N4 N 0.185719600 0.209762960 0.168697450 O1 O 0.969722750 -0.187288060 0.238998930 O2 O 0.559666260 0.441097520 -0.232902520 O3 O 1.133634320 0.609378870 0.161667490 O4 O 0.101065610 0.076385230 0.121090160 #END data_SH1_00996 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.0067 _cell_length_b 12.9297 _cell_length_c 45.1054 _cell_angle_alpha 90.0 _cell_angle_beta 125.2136 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220777560 0.249938000 0.610368470 C2 C 0.235116430 0.333893860 0.636534860 C3 C 0.324130530 0.301360060 0.673681220 C4 C 0.351035240 0.364875950 0.701510040 C5 C 0.290771640 0.463292160 0.693656610 C6 C 0.201082670 0.496559450 0.656336410 C7 C 0.176012240 0.426795990 0.628005190 C8 C 0.311101120 0.165996760 0.636539100 C9 C 0.370664950 0.198554100 0.673683910 C10 C 0.455067940 0.135049110 0.701515570 C11 C 0.483915120 0.036623820 0.693665640 C12 C 0.424332860 0.003335810 0.656346840 C13 C 0.336086220 0.073086480 0.628012800 C14 C 0.084996800 0.211729310 0.584200290 C15 C 0.043046950 0.226586510 0.547054640 C16 C -0.075752570 0.197694370 0.519225460 C17 C -0.157876280 0.152856120 0.527078960 C18 C -0.116300530 0.137660000 0.564398720 C19 C 0.009712080 0.169408160 0.592730080 C20 C 0.251896600 0.288161090 0.584199450 C21 C 0.145243800 0.273391880 0.547054030 C22 C 0.152712300 0.302334540 0.519223160 C23 C 0.266255320 0.347138040 0.527073930 C24 C 0.373982880 0.362237870 0.564392670 C25 C 0.361313000 0.330435220 0.592726370 C26 C 0.483498700 0.405712860 0.571697010 C27 C 0.497869100 0.437842020 0.543866910 C28 C 0.279016980 0.377852960 0.499981320 C29 C -0.196582340 0.094157950 0.571706480 C30 C -0.322288280 0.062098150 0.543878720 C31 C -0.279015080 0.122190390 0.499988630 C32 C 0.143235400 0.592023470 0.649029250 C33 C 0.166977050 0.662485270 0.676857050 C34 C 0.314445640 0.530651180 0.720747020 C35 C 0.452946090 -0.092138180 0.649042900 C36 C 0.540500780 -0.162590550 0.676873870 C37 C 0.568581910 -0.030730220 0.720758710 H1 H 0.417535030 0.342255010 0.729642670 H2 H 0.109394580 0.450306190 0.600010180 H3 H 0.501095530 0.157685690 0.729647310 H4 H 0.290729110 0.049566990 0.600018280 H5 H -0.109535370 0.208030790 0.491092950 H6 H 0.042341650 0.158679330 0.620725730 H7 H 0.073947450 0.292069020 0.491091270 H8 H 0.440689040 0.341091930 0.620720790 H9 H -0.317739630 0.130620040 0.471455530 H10 H -0.166562890 0.082504000 0.599386970 H11 H 0.564224080 0.417291880 0.599376450 H12 H 0.203590000 0.369493450 0.471448710 H13 H 0.395451990 0.442088760 0.488137960 H14 H -0.442823450 0.057983630 0.488149970 H15 H 0.656067550 -0.171706170 0.732603010 H16 H 0.617285490 -0.012266530 0.749290990 H17 H 0.409128200 -0.117656210 0.621363580 H18 H 0.274289600 0.671617000 0.732586420 H19 H 0.379860980 0.512199310 0.749280020 H20 H 0.076341010 0.617529550 0.621349120 N1 N -0.354233860 0.080214740 0.508164270 N2 N 0.386938990 0.419803180 0.508153810 N3 N 0.256381970 0.622768850 0.712571710 N4 N 0.593944640 -0.122855110 0.712586630 O1 O 0.589327910 0.476831890 0.547048000 O2 O -0.401020670 0.023118700 0.547062430 O3 O 0.121848130 0.748088530 0.673672640 O4 O 0.572883810 -0.248195630 0.673693650 #END data_SH1_00997 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.45 _cell_length_b 22.3173 _cell_length_c 17.6634 _cell_angle_alpha 90.0 _cell_angle_beta 41.6543 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.518391570 0.602065330 0.270406490 C2 C 0.451625260 0.543606520 0.277697760 C3 C 0.550821850 0.493966290 0.236652070 C4 C 0.512767810 0.437458700 0.235668320 C5 C 0.374763200 0.427832760 0.275339380 C6 C 0.274358640 0.477577570 0.316777910 C7 C 0.319619930 0.536226540 0.316060800 C8 C 0.666295710 0.580505120 0.220814800 C9 C 0.682267060 0.516559720 0.201827820 C10 C 0.806617570 0.487968010 0.157821030 C11 C 0.920285240 0.521604100 0.130828020 C12 C 0.904978430 0.585976080 0.149707210 C13 C 0.771865070 0.613963010 0.196225800 C14 C 0.539121390 0.650265550 0.197617660 C15 C 0.457695950 0.703869950 0.264083540 C16 C 0.460906730 0.752611830 0.215507930 C17 C 0.545017880 0.750219560 0.098995890 C18 C 0.627254850 0.696421690 0.031570440 C19 C 0.620243740 0.646299560 0.086738910 C20 C 0.416484860 0.633877980 0.385517020 C21 C 0.382596700 0.693834630 0.379142160 C22 C 0.293011130 0.730177870 0.472731610 C23 C 0.233296730 0.708568200 0.576534930 C24 C 0.266922420 0.648275670 0.583587440 C25 C 0.361871800 0.611777040 0.482591390 C26 C 0.208496390 0.627786240 0.684539670 C27 C 0.113806440 0.663444890 0.785915580 C28 C 0.142018960 0.743402610 0.673841670 C29 C 0.708373890 0.694577280 -0.081203120 C30 C 0.716668430 0.743996240 -0.137560870 C31 C 0.552213140 0.798212290 0.045507980 C32 C 0.140977050 0.467765370 0.354997600 C33 C 0.094042990 0.409732580 0.356353430 C34 C 0.330652360 0.371609360 0.276242540 C35 C 1.015718180 0.618128740 0.123280430 C36 C 1.148948980 0.591065220 0.076928090 C37 C 1.048411750 0.494987630 0.086113600 H1 H 0.585313480 0.399420220 0.205265280 H2 H 0.246149590 0.573859170 0.346661320 H3 H 0.821296930 0.439982970 0.142758430 H4 H 0.758527720 0.661932330 0.210875610 H5 H 0.400709520 0.793405840 0.263585270 H6 H 0.680861140 0.605798920 0.037789340 H7 H 0.265870250 0.775388470 0.470164550 H8 H 0.388167900 0.566692780 0.486256910 H9 H 0.494451330 0.840027620 0.089240120 H10 H 0.769981960 0.654756920 -0.132139830 H11 H 0.232828530 0.582985690 0.690699230 H12 H 0.111201310 0.788817120 0.676265880 H13 H 0.020605760 0.747735360 0.841211460 H14 H 0.636866470 0.830079550 -0.102707970 H15 H 1.247021570 0.507867030 0.028783700 H16 H 1.069049100 0.447307420 0.069302800 H17 H 1.005424280 0.666055500 0.137002000 H18 H 0.168785570 0.322523140 0.314392660 H19 H 0.398488330 0.332042380 0.246929400 H20 H 0.065443560 0.504477870 0.386017100 N1 N 0.632229560 0.794713700 -0.064219300 N2 N 0.087385710 0.721912810 0.770343270 N3 N 0.200202370 0.363859970 0.314034740 N4 N 1.153523210 0.527731380 0.061524130 O1 O 0.056185190 0.650220980 0.879160990 O2 O 0.784145710 0.747487000 -0.235945860 O3 O -0.020339540 0.395784750 0.387908880 O4 O 1.253466770 0.614743980 0.050502160 #END data_SH1_00998 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 25.3173 _cell_length_b 10.9729 _cell_length_c 11.8751 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.599743140 0.424145340 0.539283740 C2 C 0.644745510 0.348565430 0.590255390 C3 C 0.674916040 0.421524820 0.668491440 C4 C 0.717053180 0.371763260 0.723692980 C5 C 0.731023950 0.247581270 0.703592150 C6 C 0.700839620 0.173590570 0.624971030 C7 C 0.656803960 0.230312380 0.568979270 C8 C 0.607440090 0.548043610 0.596763960 C9 C 0.652070680 0.543669530 0.672482720 C10 C 0.665979420 0.644822790 0.732617740 C11 C 0.636201150 0.754510590 0.720166950 C12 C 0.591233440 0.759591910 0.644115120 C13 C 0.578211390 0.650552560 0.582687690 C14 C 0.601838060 0.431143620 0.410372440 C15 C 0.553418140 0.384703700 0.362357490 C16 C 0.546921570 0.382562470 0.248181850 C17 C 0.588171470 0.426402460 0.176883740 C18 C 0.637012410 0.473282130 0.224610530 C19 C 0.641899150 0.473553530 0.345387710 C20 C 0.544950000 0.368796080 0.559752460 C21 C 0.518584280 0.346521890 0.453827810 C22 C 0.469047770 0.297199340 0.452668120 C23 C 0.443603420 0.267903810 0.556507250 C24 C 0.469895330 0.290069260 0.663441910 C25 C 0.522052710 0.342194540 0.660082760 C26 C 0.444901780 0.261348040 0.763526980 C27 C 0.393015640 0.209418740 0.768552980 C28 C 0.393510710 0.217809880 0.560300880 C29 C 0.676712650 0.515530320 0.154804800 C30 C 0.672572260 0.515975440 0.034447020 C31 C 0.583718310 0.426398240 0.060815100 C32 C 0.714708790 0.053418790 0.606107330 C33 C 0.758394920 -0.004598480 0.661024330 C34 C 0.773277040 0.192569750 0.757103510 C35 C 0.562657200 0.866278970 0.632688750 C36 C 0.575017990 0.975686900 0.693098320 C37 C 0.648511220 0.859554570 0.778919830 H1 H 0.740351700 0.424620550 0.782865580 H2 H 0.633838210 0.176527000 0.510064440 H3 H 0.699330630 0.643911260 0.790043530 H4 H 0.544803420 0.652639260 0.525577800 H5 H 0.510936420 0.348136220 0.210018450 H6 H 0.678046820 0.508170270 0.382483430 H7 H 0.448395400 0.279579640 0.374244030 H8 H 0.542263810 0.359372660 0.739010680 H9 H 0.548740550 0.393160690 0.018112420 H10 H 0.713216790 0.550616340 0.189469860 H11 H 0.464122050 0.277478030 0.843578530 H12 H 0.371044620 0.198262110 0.484754350 H13 H 0.333830830 0.154452680 0.661191920 H14 H 0.619559600 0.467849710 -0.089149600 H15 H 0.629107890 1.037983840 0.808924300 H16 H 0.681343340 0.863968780 0.837327080 H17 H 0.529120820 0.871031840 0.576312760 H18 H 0.816538990 0.036019820 0.776146310 H19 H 0.797904600 0.240843830 0.816945450 H20 H 0.692504790 -0.002447500 0.547765230 N1 N 0.623158430 0.468202030 -0.004213320 N2 N 0.370526350 0.191134160 0.659204520 N3 N 0.785526470 0.075572700 0.736574590 N4 N 0.619804680 0.961461050 0.765565800 O1 O 0.367214990 0.180545710 0.851315200 O2 O 0.704782910 0.550714590 -0.035124890 O3 O 0.774219850 -0.109245790 0.651093890 O4 O 0.552791010 1.074455790 0.689826420 #END data_SH1_00999 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.3401 _cell_length_b 26.3401 _cell_length_c 26.3401 _cell_angle_alpha 118.7971 _cell_angle_beta 118.7971 _cell_angle_gamma 118.7971 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361003810 0.311039990 0.666807960 C2 C 0.446366040 0.333520140 0.730830090 C3 C 0.463173810 0.314638870 0.684387920 C4 C 0.536219940 0.329907500 0.729141040 C5 C 0.595619980 0.364520720 0.821799280 C6 C 0.579137950 0.383690810 0.868988790 C7 C 0.501275160 0.366453160 0.818820120 C8 C 0.330863850 0.277304530 0.578852810 C9 C 0.392457480 0.280226570 0.591336070 C10 C 0.378134170 0.252982630 0.521123510 C11 C 0.302147180 0.221726050 0.435629500 C12 C 0.239866250 0.218595390 0.422563530 C13 C 0.257944230 0.248023010 0.498649070 C14 C 0.210519320 0.179700220 0.562135180 C15 C 0.219008300 0.240816410 0.624398220 C16 C 0.096691260 0.143177510 0.548891660 C17 C -0.039131330 -0.019129380 0.408491560 C18 C -0.048509420 -0.081475870 0.345128820 C19 C 0.083494790 0.026257760 0.429101210 C20 C 0.456299440 0.453662230 0.795451610 C21 C 0.369510400 0.408574140 0.767269250 C22 C 0.433150780 0.518213240 0.868293580 C23 C 0.585513120 0.677125470 1.001474070 C24 C 0.673554080 0.723368950 1.030591390 C25 C 0.601284020 0.603417540 0.920637780 C26 C 0.821035920 0.877595750 1.159939320 C27 C 0.894868400 0.998584970 1.270643250 C28 C 0.655580240 0.792892510 1.107527200 C29 C -0.180596050 -0.238856780 0.209069920 C30 C -0.313090290 -0.347840420 0.123899510 C31 C -0.166318530 -0.123215380 0.327278550 C32 C 0.637071740 0.417183230 0.958715060 C33 C 0.714878150 0.434755650 1.009741300 C34 C 0.670516800 0.381216670 0.870356820 C35 C 0.166494860 0.188221360 0.339498990 C36 C 0.147400220 0.158662940 0.263005750 C37 C 0.284395890 0.193351210 0.362270100 H1 H 0.550336550 0.316282040 0.695794190 H2 H 0.487924390 0.380358190 0.852916500 H3 H 0.423394260 0.254521890 0.528750440 H4 H 0.212218180 0.246154340 0.490157370 H5 H 0.100164020 0.186166890 0.593241650 H6 H 0.078594090 -0.018136580 0.383597560 H7 H 0.370379020 0.487362450 0.849757350 H8 H 0.665199300 0.635739400 0.940457060 H9 H -0.169377780 -0.086945960 0.366010020 H10 H -0.188765460 -0.286449600 0.160919290 H11 H 0.887551460 0.913248440 1.182689840 H12 H 0.598493000 0.768931700 1.094974010 H13 H 0.849505930 1.025503550 1.308911170 H14 H -0.385205760 -0.350719670 0.136757560 H15 H 0.199908990 0.143607130 0.229247230 H16 H 0.327194930 0.193390690 0.365925730 H17 H 0.119730690 0.185621270 0.329057680 H18 H 0.779943070 0.425812450 0.992501690 H19 H 0.687925300 0.368902690 0.840601680 H20 H 0.625423070 0.431684690 0.994471270 N1 N -0.292586710 -0.275318930 0.195477360 N2 N 0.799074290 0.941466550 1.231823010 N3 N 0.725237870 0.413782230 0.957455770 N4 N 0.212413890 0.164286790 0.282635260 O1 O 1.023561510 1.137601580 1.388172660 O2 O -0.435059720 -0.488220290 0.003469120 O3 O 0.770387950 0.464073130 1.088664570 O4 O 0.085157550 0.130691880 0.186978160 #END data_SH1_01000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.1594 _cell_length_b 21.9131 _cell_length_c 24.2207 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.843250490 0.308471990 0.428189840 C2 C 0.854551460 0.304024280 0.491085080 C3 C 0.772961470 0.336481980 0.518123990 C4 C 0.768401110 0.338341320 0.574441820 C5 C 0.844571420 0.308093800 0.606285280 C6 C 0.926913770 0.275333970 0.579357540 C7 C 0.928265350 0.274740490 0.519928360 C8 C 0.746503170 0.346934170 0.422204160 C9 C 0.706796030 0.362753740 0.475946080 C10 C 0.620483380 0.397071100 0.480150210 C11 C 0.569958960 0.417119400 0.431231870 C12 C 0.609480830 0.401373880 0.377001200 C13 C 0.700642230 0.365138310 0.374815300 C14 C 0.936010830 0.336836910 0.399709950 C15 C 0.977288520 0.295088360 0.359351380 C16 C 1.060593860 0.311325600 0.329079350 C17 C 1.106413960 0.369642960 0.337569760 C18 C 1.065282540 0.411900800 0.378114590 C19 C 0.977438640 0.392608560 0.408939230 C20 C 0.835944920 0.246080060 0.399769720 C21 C 0.916017040 0.239513820 0.359389320 C22 C 0.923620890 0.187083240 0.329164520 C23 C 0.852139080 0.138983500 0.337734890 C24 C 0.771346520 0.145267620 0.378303030 C25 C 0.766637730 0.201407500 0.409066290 C26 C 0.702520980 0.098401990 0.386283400 C27 C 0.705994570 0.042208670 0.356070980 C28 C 0.856256660 0.084947190 0.308322460 C29 C 1.110232840 0.468271360 0.386010320 C30 C 1.197677270 0.488268050 0.355736090 C31 C 1.190793460 0.388446590 0.308090920 C32 C 1.000301360 0.246200230 0.610585580 C33 C 1.000225580 0.246290130 0.669754830 C34 C 0.843700800 0.308496290 0.663379310 C35 C 0.559956930 0.421019440 0.329885860 C36 C 0.469167910 0.457108500 0.331237400 C37 C 0.482376040 0.451940660 0.433053900 H1 H 0.707909070 0.362407670 0.595747920 H2 H 0.989098010 0.250533050 0.499135290 H3 H 0.589108990 0.409567720 0.520022350 H4 H 0.731227020 0.352957740 0.334730660 H5 H 1.093063680 0.280798730 0.298514640 H6 H 0.945722810 0.423520400 0.439358310 H7 H 0.983059190 0.181018260 0.298583480 H8 H 0.706888090 0.206907340 0.439493240 H9 H 1.226396650 0.359915320 0.277085590 H10 H 1.080212940 0.500062610 0.416079750 H11 H 0.642103860 0.102614230 0.416374030 H12 H 0.913870760 0.076366600 0.277310790 H13 H 0.791604930 0.001027260 0.295519880 H14 H 1.294130670 0.456965650 0.295156850 H15 H 0.372315920 0.495665020 0.388090790 H16 H 0.447672280 0.465768750 0.471651550 H17 H 0.588737690 0.409552900 0.289323240 H18 H 0.915113460 0.280182680 0.734094660 H19 H 0.785236790 0.331756940 0.686831020 H20 H 1.061906690 0.221688560 0.590954230 N1 N 1.232332570 0.443570820 0.316932380 N2 N 0.788010220 0.040456560 0.317245610 N3 N 0.916348430 0.279651510 0.692289650 N4 N 0.436423880 0.470165630 0.386368590 O1 O 0.649786050 -0.002005320 0.359567410 O2 O 1.243498450 0.536615640 0.359163750 O3 O 1.060527970 0.222352210 0.701417900 O4 O 0.419269890 0.476916390 0.292656440 #END data_SH1_01001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.7986 _cell_length_b 18.7395 _cell_length_c 13.2628 _cell_angle_alpha 84.8975 _cell_angle_beta 96.2422 _cell_angle_gamma 109.2004 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.303633100 0.151526220 0.184564040 C2 C 0.377355510 0.136037090 0.096490030 C3 C 0.297178660 0.062716440 0.058390640 C4 C 0.344195590 0.037521670 -0.020507790 C5 C 0.472687760 0.083990450 -0.064895000 C6 C 0.553942370 0.157851640 -0.026952070 C7 C 0.499848810 0.181777230 0.056289190 C8 C 0.172810930 0.079223970 0.192686590 C9 C 0.171923900 0.027929880 0.117290300 C10 C 0.064179240 -0.040243590 0.111164030 C11 C -0.047168450 -0.060375100 0.179548400 C12 C -0.046980340 -0.009036560 0.255629510 C13 C 0.068936130 0.062090910 0.258949090 C14 C 0.403068740 0.167108950 0.283280540 C15 C 0.416175230 0.240414720 0.317216700 C16 C 0.500192720 0.265681190 0.404162340 C17 C 0.574685340 0.219293710 0.461069720 C18 C 0.561996680 0.145447460 0.427382160 C19 C 0.472166690 0.121450630 0.335288840 C20 C 0.261316190 0.223747080 0.165777420 C21 C 0.329379520 0.275097560 0.245263540 C22 C 0.306159940 0.343219940 0.243305420 C23 C 0.214490300 0.363250920 0.162431460 C24 C 0.145617430 0.311855620 0.082170040 C25 C 0.173547880 0.240776330 0.087743000 C26 C 0.057046910 0.331813740 0.004185370 C27 C 0.027984190 0.402287180 -0.002651610 C28 C 0.187240270 0.431439970 0.156640540 C29 C 0.634588660 0.100967960 0.483063220 C30 C 0.724470300 0.123886000 0.574873720 C31 C 0.661120550 0.242015090 0.549592990 C32 C 0.678255940 0.202403380 -0.070477710 C33 C 0.733756610 0.179557700 -0.153347940 C34 C 0.525209710 0.061332410 -0.144862130 C35 C -0.155339700 -0.029083970 0.321485330 C36 C -0.271558050 -0.099605420 0.319337480 C37 C -0.158795140 -0.128612020 0.176756080 H1 H 0.285934410 -0.017324710 -0.050518230 H2 H 0.559032280 0.236695020 0.085576490 H3 H 0.061042920 -0.079774680 0.055219500 H4 H 0.070851130 0.101092580 0.315191190 H5 H 0.511831480 0.320519360 0.431276430 H6 H 0.461431430 0.066547840 0.308995380 H7 H 0.356002030 0.382791490 0.302089830 H8 H 0.123093130 0.201730130 0.028555480 H9 H 0.676705910 0.296115840 0.580241920 H10 H 0.625866120 0.045914480 0.458658660 H11 H 0.005265890 0.293974040 -0.055926270 H12 H 0.234011320 0.473092620 0.213115140 H13 H 0.081204710 0.498884040 0.076030770 H14 H 0.793034840 0.214308090 0.666359060 H15 H -0.343469590 -0.196177920 0.239440270 H16 H -0.167436620 -0.170228920 0.122595630 H17 H -0.156208610 0.008713450 0.378389480 H18 H 0.684071610 0.089158970 -0.243701930 H19 H 0.471588910 0.007225180 -0.177873490 H20 H 0.739531110 0.257467750 -0.042813770 N1 N 0.729941220 0.197209890 0.601603860 N2 N 0.100550750 0.448811780 0.079674090 N3 N 0.646387620 0.106209120 -0.185146320 N4 N -0.262128450 -0.146069800 0.242018500 O1 O -0.047748460 0.425836030 -0.067436660 O2 O 0.793266980 0.089663940 0.629929990 O3 O 0.841545120 0.213858830 -0.197524890 O4 O -0.372381720 -0.123233190 0.373243850 #END data_SH1_01002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.9682 _cell_length_b 9.7064 _cell_length_c 19.929 _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 0.386928270 0.816619670 0.049560110 C2 C 0.425817050 0.733834610 0.062137570 C3 C 0.457428390 0.777453440 0.016639260 C4 C 0.494779000 0.716772600 0.019251300 C5 C 0.502331130 0.610302580 0.067089320 C6 C 0.470662470 0.565868180 0.113044390 C7 C 0.431844810 0.633076650 0.108257970 C8 C 0.399709070 0.912156530 -0.007975770 C9 C 0.441442550 0.886652120 -0.026290500 C10 C 0.459041740 0.960895680 -0.076718490 C11 C 0.435985030 1.063525660 -0.111072620 C12 C 0.393966120 1.089762220 -0.092913800 C13 C 0.376841710 1.008747030 -0.039449110 C14 C 0.350258930 0.726068890 0.032308320 C15 C 0.317796770 0.749599240 0.079645670 C16 C 0.282127740 0.679111470 0.073498920 C17 C 0.277169210 0.582374890 0.020146400 C18 C 0.309707990 0.558162610 -0.027688730 C19 C 0.346681370 0.635028640 -0.019010200 C20 C 0.371933070 0.894405360 0.111785880 C21 C 0.331069080 0.852673840 0.128314110 C22 C 0.311798490 0.909538180 0.182302940 C23 C 0.332254760 1.010138350 0.222148040 C24 C 0.373383920 1.052647980 0.205816150 C25 C 0.392341700 0.989654750 0.148430450 C26 C 0.392922370 1.150147590 0.244741410 C27 C 0.374553400 1.213958510 0.302029350 C28 C 0.314212990 1.071020120 0.277332890 C29 C 0.304590400 0.464254980 -0.079179280 C30 C 0.268024830 0.386800730 -0.088619260 C31 C 0.241729310 0.508230530 0.011533890 C32 C 0.478294140 0.462651970 0.159177490 C33 C 0.516723120 0.394571630 0.164686640 C34 C 0.539549740 0.545341510 0.071937040 C35 C 0.371907880 1.189402790 -0.126502330 C36 C 0.388426340 1.271036390 -0.179828600 C37 C 0.452256410 1.141675980 -0.162473550 H1 H 0.519033560 0.747661800 -0.014364130 H2 H 0.407864860 0.601288040 0.142128670 H3 H 0.490334530 0.943728970 -0.091432500 H4 H 0.345546890 1.026880640 -0.025222490 H5 H 0.257282010 0.694900500 0.108395070 H6 H 0.371279590 0.618313980 -0.054202140 H7 H 0.281111200 0.879958250 0.195776870 H8 H 0.423005760 1.020102210 0.135488910 H9 H 0.215948510 0.519750910 0.044796910 H10 H 0.328617100 0.445475860 -0.115052920 H11 H 0.423535370 1.182506500 0.233021330 H12 H 0.283669510 1.045512040 0.293127650 H13 H 0.320730320 1.209422260 0.354267720 H14 H 0.211837600 0.364022370 -0.045042440 H15 H 0.442024110 1.294298910 -0.231516460 H16 H 0.483294980 1.129022400 -0.179277330 H17 H 0.340613620 1.209741460 -0.113379990 H18 H 0.573159150 0.398457160 0.120618820 H19 H 0.564848010 0.571902240 0.039718890 H20 H 0.454935290 0.428816300 0.193610330 N1 N 0.237901080 0.417889250 -0.039116460 N2 N 0.334176080 1.165372680 0.313926640 N3 N 0.545804220 0.445474450 0.117419930 N4 N 0.429862080 1.237549240 -0.193917460 O1 O 0.388748620 1.300553120 0.339829240 O2 O 0.260114680 0.301750350 -0.131882500 O3 O 0.526891750 0.302847790 0.203162720 O4 O 0.371973360 1.361187140 -0.212841660 #END data_SH1_01003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 34.2536 _cell_length_b 34.2536 _cell_length_c 14.3511 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284136850 0.653290470 0.312136410 C2 C 0.327077980 0.664088110 0.328020940 C3 C 0.349390110 0.629764850 0.352277140 C4 C 0.388494220 0.632815260 0.369467670 C5 C 0.407095410 0.670032310 0.363326090 C6 C 0.384826750 0.704705570 0.338946040 C7 C 0.343716970 0.699928660 0.321493270 C8 C 0.284312570 0.609139770 0.329914330 C9 C 0.323204060 0.596117700 0.353430500 C10 C 0.329953680 0.557595290 0.372042460 C11 C 0.298414840 0.530386820 0.368096070 C12 C 0.259193950 0.543280880 0.344477140 C13 C 0.253621830 0.584169720 0.325481740 C14 C 0.255933010 0.675630800 0.375745160 C15 C 0.227922160 0.697124500 0.320662250 C16 C 0.199972300 0.719150950 0.363623730 C17 C 0.198637780 0.720772110 0.462995800 C18 C 0.226732560 0.699214440 0.518889990 C19 C 0.255593860 0.676449890 0.470261620 C20 C 0.269230660 0.664310240 0.214853570 C21 C 0.236065590 0.690193720 0.222142580 C22 C 0.218177620 0.703658430 0.143375340 C23 C 0.232439920 0.692017150 0.054107220 C24 C 0.265805110 0.665973100 0.046228830 C25 C 0.283608490 0.652604640 0.131309410 C26 C 0.279387150 0.654882920 -0.040567730 C27 C 0.262056010 0.667885580 -0.125996140 C28 C 0.215470080 0.704758420 -0.027873490 C29 C 0.225180500 0.700982720 0.615086020 C30 C 0.196680430 0.723476040 0.664710170 C31 C 0.170986250 0.742580250 0.510121440 C32 C 0.403126300 0.740610490 0.333198610 C33 C 0.443999430 0.745937900 0.350324450 C34 C 0.446570650 0.674813750 0.380010180 C35 C 0.228856380 0.516688520 0.340841030 C36 C 0.233835430 0.475891290 0.359523400 C37 C 0.303575610 0.491075680 0.386277020 H1 H 0.405906410 0.607481460 0.387816300 H2 H 0.326644380 0.725464080 0.303215750 H3 H 0.358893430 0.547071240 0.389873430 H4 H 0.224570330 0.594318000 0.307751730 H5 H 0.178599110 0.735567170 0.323843620 H6 H 0.276786720 0.660183130 0.510797670 H7 H 0.193220290 0.723125010 0.146959770 H8 H 0.308519670 0.633161990 0.126787770 H9 H 0.148950620 0.759530040 0.474079130 H10 H 0.245951550 0.685046580 0.657334750 H11 H 0.304200400 0.635510660 -0.047205820 H12 H 0.190514980 0.724202200 -0.028540880 H13 H 0.216894930 0.702819200 -0.170590860 H14 H 0.150060470 0.759622810 0.637605260 H15 H 0.277421120 0.437390290 0.395479270 H16 H 0.331782740 0.478933140 0.404423210 H17 H 0.199555270 0.525981060 0.323332690 H18 H 0.492233440 0.713407880 0.386072980 H19 H 0.465374610 0.650588860 0.398568260 H20 H 0.386821610 0.766599010 0.315103780 N1 N 0.170414890 0.743570330 0.603667160 N2 N 0.229502010 0.693340820 -0.110901570 N3 N 0.463302450 0.710175880 0.373737690 N4 N 0.273375990 0.466132440 0.382043870 O1 O 0.271461640 0.660090780 -0.205989990 O2 O 0.192520450 0.727217150 0.748795980 O3 O 0.463182930 0.775986110 0.347331000 O4 O 0.209409090 0.449902340 0.358437580 #END data_SH1_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 15.1072 _cell_length_b 18.7394 _cell_length_c 27.883 _cell_angle_alpha 90.0 _cell_angle_beta 138.9227 _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 0.600461860 0.266935390 0.971455490 C2 C 0.571287410 0.237465180 1.009793490 C3 C 0.432152720 0.249880370 0.965692470 C4 C 0.384529240 0.227757750 0.989733340 C5 C 0.472912900 0.192409360 1.058512710 C6 C 0.613070530 0.179726220 1.103195020 C7 C 0.658262080 0.204067290 1.075401340 C8 C 0.463137870 0.297503190 0.900760250 C9 C 0.365926610 0.286639350 0.898925590 C10 C 0.236477490 0.309932160 0.840471370 C11 C 0.198055840 0.344959370 0.781405750 C12 C 0.295350620 0.356081300 0.782874140 C13 C 0.430427550 0.330549830 0.845701730 C14 C 0.713896730 0.322491130 1.017047220 C15 C 0.820397580 0.299937820 1.028642970 C16 C 0.931781420 0.341796330 1.068114830 C17 C 0.942162760 0.407763700 1.097717670 C18 C 0.835366020 0.430810800 1.086265480 C19 C 0.720144010 0.384781090 1.044300270 C20 C 0.653536850 0.210265730 0.958232320 C21 C 0.783439620 0.231217020 0.992630870 C22 C 0.849164560 0.188164840 0.987610030 C23 C 0.788800330 0.122542280 0.948274500 C24 C 0.658081650 0.101106580 0.913511020 C25 C 0.592994920 0.148352560 0.920401100 C26 C 0.600523230 0.037437210 0.875553680 C27 C 0.663760620 -0.010269330 0.868111490 C28 C 0.850805850 0.076925870 0.941462010 C29 C 0.846419850 0.494798190 1.115169270 C30 C 0.960296620 0.541304520 1.157073570 C31 C 1.052566260 0.452218340 1.138067260 C32 C 0.697821450 0.145450070 1.169725940 C33 C 0.654684580 0.120851190 1.198287660 C34 C 0.430121990 0.168903190 1.085513920 C35 C 0.257087520 0.390060590 0.725382240 C36 C 0.123161000 0.415833790 0.662411890 C37 C 0.068477930 0.369613370 0.720909230 H1 H 0.280456870 0.236439140 0.957645050 H2 H 0.762464300 0.195066900 1.107976990 H3 H 0.161551500 0.302426060 0.837768350 H4 H 0.504350270 0.338376000 0.847748420 H5 H 1.013170350 0.326065160 1.077608120 H6 H 0.639512760 0.401095080 1.035205760 H7 H 0.946819580 0.202681780 1.012954070 H8 H 0.495450930 0.133244900 0.894823900 H9 H 1.136722930 0.439268720 1.149263140 H10 H 0.767499940 0.512446910 1.106959830 H11 H 0.503271840 0.020983310 0.849480250 H12 H 0.948242890 0.088645390 0.965599440 H13 H 0.837835250 -0.017578840 0.899436040 H14 H 1.140897960 0.546213020 1.194756900 H15 H -0.060003610 0.420272390 0.622033800 H16 H -0.010402710 0.363613490 0.715255860 H17 H 0.328717810 0.398606180 0.725933740 H18 H 0.483270270 0.118763710 1.169757690 H19 H 0.327460220 0.176101600 1.055884620 H20 H 0.802309180 0.135744010 1.203404740 N1 N 1.059656650 0.513985230 1.165262850 N2 N 0.791689860 0.015513830 0.904141360 N3 N 0.515476580 0.135803040 1.150405660 N4 N 0.035133110 0.402376260 0.666128410 O1 O 0.622871460 -0.067432920 0.836164550 O2 O 0.980941990 0.598597590 1.185089950 O3 O 0.719962150 0.090183350 1.255859500 O4 O 0.078140840 0.446375790 0.608784660 #END data_SH1_01005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.5162 _cell_length_b 12.0191 _cell_length_c 18.5061 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889182190 0.960156360 0.716129690 C2 C 0.940067380 0.978223620 0.678515040 C3 C 0.964881180 0.872836500 0.666409420 C4 C 1.010945730 0.869794910 0.633423900 C5 C 1.034318660 0.971142680 0.611079130 C6 C 1.009568870 1.077523120 0.623081010 C7 C 0.961074580 1.076209420 0.658044880 C8 C 0.887591740 0.833207880 0.724210090 C9 C 0.932747230 0.784037860 0.694385560 C10 C 0.939107190 0.671281390 0.695964060 C11 C 0.900947120 0.602604760 0.727178800 C12 C 0.855399770 0.651506190 0.757300880 C13 C 0.850522900 0.770707180 0.754311840 C14 C 0.884667740 1.022047030 0.788314450 C15 C 0.841892010 1.096482630 0.786997210 C16 C 0.830918850 1.160031710 0.846138860 C17 C 0.861907730 1.152389280 0.909045650 C18 C 0.905020290 1.077650310 0.910765610 C19 C 0.914970860 1.012511390 0.847062000 C20 C 0.844406330 1.007166520 0.673464770 C21 C 0.817239560 1.087373960 0.716669810 C22 C 0.775806690 1.139673610 0.688916560 C23 C 0.759598080 1.114612690 0.617159990 C24 C 0.786751980 1.033977760 0.573357460 C25 C 0.830152690 0.981173460 0.605106700 C26 C 0.770739120 1.010325850 0.503921060 C27 C 0.727646950 1.062026670 0.471406200 C28 C 0.717943920 1.165052600 0.586351980 C29 C 0.934786430 1.070876940 0.971965220 C30 C 0.925480660 1.135036710 1.035862300 C31 C 0.852546790 1.214723970 0.970409330 C32 C 1.032537330 1.175189460 0.601237150 C33 C 1.080777660 1.178156160 0.566370060 C34 C 1.080893730 0.972962620 0.577471180 C35 C 0.818673340 0.584238620 0.787399780 C36 C 0.822858130 0.465479650 0.790865220 C37 C 0.905408670 0.488061080 0.730222020 H1 H 1.030369670 0.791724170 0.623707000 H2 H 0.942055250 1.154758120 0.667437760 H3 H 0.972673430 0.632296120 0.673925300 H4 H 0.816811010 0.808645840 0.776515070 H5 H 0.799008580 1.216589160 0.846522950 H6 H 0.946966110 0.956324240 0.847355340 H7 H 0.754747740 1.200239420 0.720255710 H8 H 0.850865980 0.920804690 0.573242400 H9 H 0.821256290 1.272476860 0.973873880 H10 H 0.966959360 1.015509430 0.973807700 H11 H 0.790681030 0.950446800 0.470864790 H12 H 0.695510840 1.226090220 0.615063810 H13 H 0.673001120 1.177246440 0.496580030 H14 H 0.875194840 1.251828000 1.073534820 H15 H 0.872497210 0.341659790 0.761907260 H16 H 0.938052090 0.444643790 0.709099260 H17 H 0.784632170 0.619793590 0.809967050 H18 H 1.136119710 1.070094380 0.532444300 H19 H 1.101997410 0.897658980 0.566392990 H20 H 1.014439440 1.254808100 0.609910690 N1 N 0.882328110 1.205849980 1.028828330 N2 N 0.703552040 1.139891450 0.518717140 N3 N 1.101996870 1.069542900 0.557025380 N4 N 0.868911090 0.425491790 0.759898650 O1 O 0.710118820 1.047833800 0.411043720 O2 O 0.949005620 1.135994950 1.092629700 O3 O 1.104543170 1.258723710 0.544878710 O4 O 0.793103730 0.398160180 0.815956650 #END data_SH1_01006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 45.0778 _cell_length_b 35.1698 _cell_length_c 14.586 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.572390850 0.288743310 0.422509630 C2 C 0.563206920 0.273886720 0.327812400 C3 C 0.543605280 0.241619220 0.337247380 C4 C 0.532724750 0.223918470 0.260970910 C5 C 0.540833700 0.237480200 0.172167190 C6 C 0.560551160 0.269942390 0.162138640 C7 C 0.571404830 0.287589010 0.244633350 C8 C 0.555941690 0.261514150 0.487018670 C9 C 0.539154900 0.234044570 0.434734510 C10 C 0.522775090 0.206986210 0.478909100 C11 C 0.522360380 0.206048930 0.576769470 C12 C 0.539201020 0.233604380 0.629846380 C13 C 0.556099930 0.261524610 0.580034370 C14 C 0.606076560 0.288948420 0.437274700 C15 C 0.616179620 0.326902170 0.458775910 C16 C 0.645600140 0.333516100 0.474561100 C17 C 0.666222230 0.302764270 0.469690270 C18 C 0.656215010 0.264488890 0.448092330 C19 C 0.624995020 0.259023570 0.432031230 C20 C 0.564336400 0.330628700 0.437910460 C21 C 0.590620840 0.352424780 0.459161940 C22 C 0.588462300 0.390574760 0.475421410 C23 C 0.560147840 0.408694820 0.471269820 C24 C 0.533596560 0.386940760 0.449923400 C25 C 0.537062160 0.346833690 0.433364170 C26 C 0.506282700 0.404769830 0.446063720 C27 C 0.502396540 0.444646470 0.462328200 C28 C 0.556671770 0.447208050 0.487099040 C29 C 0.676371190 0.234907330 0.443552850 C30 C 0.707519180 0.239794150 0.459313770 C31 C 0.696236940 0.307826930 0.485055100 C32 C 0.568267550 0.282845200 0.075815020 C33 C 0.557691990 0.265653810 -0.007053770 C34 C 0.530484410 0.220653740 0.092666830 C35 C 0.538644440 0.232447200 0.724596890 C36 C 0.521962330 0.204879230 0.775363120 C37 C 0.506176000 0.179300780 0.625019460 H1 H 0.517967120 0.199629280 0.266202010 H2 H 0.586131430 0.311834700 0.238483020 H3 H 0.509973620 0.186033580 0.441228600 H4 H 0.568796740 0.282301220 0.618471710 H5 H 0.653754580 0.361759070 0.490833220 H6 H 0.617126990 0.230672630 0.415826570 H7 H 0.607866470 0.407583420 0.491523520 H8 H 0.517504550 0.330154610 0.417356120 H9 H 0.705623720 0.335356370 0.501550710 H10 H 0.669153720 0.206312550 0.427536830 H11 H 0.486383460 0.388840760 0.430232310 H12 H 0.575236400 0.465574240 0.503439750 H13 H 0.527425570 0.491734140 0.494407060 H14 H 0.737083080 0.282347120 0.491373710 H15 H 0.494275370 0.159391110 0.751872970 H16 H 0.493000830 0.157716250 0.591060120 H17 H 0.551099420 0.252823910 0.764749270 H18 H 0.530793710 0.221510250 -0.047846220 H19 H 0.515710720 0.196349970 0.093714290 H20 H 0.582927010 0.306984140 0.067589370 N1 N 0.715135750 0.278378790 0.480025840 N2 N 0.529765500 0.463507400 0.482725970 N3 N 0.538479980 0.234009100 0.010018910 N4 N 0.506189200 0.179088650 0.717095120 O1 O 0.479555340 0.463342410 0.460802320 O2 O 0.727242980 0.215981120 0.457160990 O3 O 0.562960080 0.274516810 -0.086399820 O4 O 0.519815490 0.201130960 0.858373790 #END data_SH1_01007 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.7731 _cell_length_b 17.664 _cell_length_c 19.8535 _cell_angle_alpha 90.0 _cell_angle_beta 81.1051 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187100690 0.443163490 0.301632460 C2 C 0.239413910 0.444515300 0.348322190 C3 C 0.220710730 0.395926520 0.406606480 C4 C 0.260553910 0.388789630 0.454906840 C5 C 0.320598570 0.429548440 0.447416140 C6 C 0.339745600 0.478555060 0.388888140 C7 C 0.296057880 0.484115210 0.339443160 C8 C 0.136532630 0.388619530 0.339479910 C9 C 0.157715220 0.361695690 0.401189930 C10 C 0.119725070 0.312263080 0.442795730 C11 C 0.059153380 0.287472450 0.424926340 C12 C 0.037517240 0.314330630 0.362897180 C13 C 0.079317420 0.366361130 0.320813190 C14 C 0.159228670 0.521679290 0.290095150 C15 C 0.168492800 0.539317970 0.218182730 C16 C 0.147148570 0.606891070 0.196483770 C17 C 0.115723180 0.659772910 0.245200180 C18 C 0.106225940 0.642406300 0.317660580 C19 C 0.129604280 0.570460440 0.337883020 C20 C 0.213245810 0.417840560 0.228629240 C21 C 0.201571520 0.475735110 0.180545050 C22 C 0.221100490 0.464749210 0.112340670 C23 C 0.253025440 0.395895710 0.088989570 C24 C 0.264939360 0.337371840 0.137085860 C25 C 0.243407180 0.351707650 0.208389890 C26 C 0.295906080 0.270900050 0.113931330 C27 C 0.317685030 0.255621360 0.043184520 C28 C 0.273829520 0.381785840 0.020569770 C29 C 0.075727320 0.694017550 0.364415950 C30 C 0.052144720 0.765887720 0.345264050 C31 C 0.093151990 0.728968660 0.226102660 C32 C 0.397998950 0.517783610 0.382128120 C33 C 0.442097660 0.512971450 0.430798670 C34 C 0.362771650 0.424450970 0.494731140 C35 C -0.021227550 0.289961330 0.346062100 C36 C -0.063474490 0.238210730 0.387297590 C37 C 0.018780120 0.237509820 0.465136570 H1 H 0.247625880 0.352663880 0.499155000 H2 H 0.309535700 0.520391150 0.295461140 H3 H 0.134529570 0.291198050 0.489424720 H4 H 0.063976340 0.386995000 0.274360410 H5 H 0.153517160 0.621501740 0.142760760 H6 H 0.122953000 0.556536520 0.391707850 H7 H 0.212909130 0.507346010 0.075184810 H8 H 0.251871590 0.308698660 0.244998750 H9 H 0.098160530 0.746562180 0.173258500 H10 H 0.068413220 0.681644950 0.418462580 H11 H 0.305010650 0.226980470 0.149301040 H12 H 0.266971090 0.422215100 -0.018758690 H13 H 0.318829140 0.306649150 -0.050168410 H14 H 0.047384600 0.828185180 0.258589930 H15 H -0.067211880 0.178538530 0.476836240 H16 H 0.031040450 0.214657110 0.512196940 H17 H -0.037782650 0.309606650 0.300011660 H18 H 0.449541710 0.459371760 0.521298600 H19 H 0.352411630 0.389305200 0.539845260 H20 H 0.412710110 0.554406030 0.338760960 N1 N 0.063760730 0.777627730 0.273034250 N2 N 0.303747430 0.316503470 0.000043880 N3 N 0.418945860 0.463444420 0.486390700 N4 N -0.037941210 0.215137020 0.447075380 O1 O 0.345344570 0.199444860 0.016982300 O2 O 0.024702790 0.815596930 0.381746750 O3 O 0.494445840 0.544719840 0.430174560 O4 O -0.116035570 0.212942550 0.377647160 #END data_SH1_01008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5531 _cell_length_b 19.5768 _cell_length_c 20.5107 _cell_angle_alpha 90.0 _cell_angle_beta 50.4284 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.507369200 0.753934090 0.105901220 C2 C 0.621339650 0.703879370 0.041020180 C3 C 0.678115090 0.723385910 -0.043550820 C4 C 0.781480830 0.685531210 -0.111273510 C5 C 0.832828060 0.626754220 -0.097939240 C6 C 0.776191920 0.606812160 -0.013001470 C7 C 0.667435930 0.648401770 0.056196710 C8 C 0.505129330 0.804099790 0.049349390 C9 C 0.606962320 0.784756750 -0.038451270 C10 C 0.622417240 0.822730530 -0.099872230 C11 C 0.537534050 0.881468290 -0.076770580 C12 C 0.434823270 0.901246430 0.011470100 C13 C 0.422612020 0.859536140 0.073746990 C14 C 0.367600570 0.719232920 0.172496320 C15 C 0.320872980 0.732555350 0.256399510 C16 C 0.197993440 0.706271960 0.325416490 C17 C 0.116344270 0.665692670 0.314091100 C18 C 0.162709430 0.652073580 0.229835420 C19 C 0.292916620 0.680931090 0.159214870 C20 C 0.535435080 0.788515010 0.160737330 C21 C 0.423646190 0.774977110 0.249199070 C22 C 0.427750580 0.801106790 0.309321510 C23 C 0.542896600 0.841740780 0.284211770 C24 C 0.655785000 0.855582290 0.195296750 C25 C 0.646495540 0.826883140 0.134446260 C26 C 0.766828280 0.894991780 0.171660610 C27 C 0.777898550 0.923976860 0.231293180 C28 C 0.552438200 0.869448230 0.342350680 C29 C 0.082838310 0.612713070 0.219570020 C30 C -0.046989580 0.583562840 0.289070840 C31 C -0.008820780 0.637835260 0.381664560 C32 C 0.826654840 0.549791740 -0.000787530 C33 C 0.934816160 0.507780740 -0.068852070 C34 C 0.937269280 0.586595340 -0.164138900 C35 C 0.353153960 0.958229260 0.033157990 C36 C 0.363803700 1.000355340 -0.027916670 C37 C 0.548747520 0.921737460 -0.136286650 H1 H 0.825875870 0.699098850 -0.175423180 H2 H 0.623955510 0.634308930 0.119982550 H3 H 0.698143250 0.809288590 -0.166268050 H4 H 0.346565780 0.873503440 0.139868430 H5 H 0.160586150 0.715524810 0.389102540 H6 H 0.329157130 0.671309330 0.095907680 H7 H 0.345107460 0.791687410 0.376176030 H8 H 0.729722430 0.836674980 0.067849240 H9 H -0.051257050 0.645371970 0.446572500 H10 H 0.116397620 0.602275010 0.157134820 H11 H 0.851388300 0.905599110 0.105653830 H12 H 0.473112080 0.861742640 0.409842560 H13 H 0.668127190 0.927563160 0.359951180 H14 H -0.175041260 0.579649720 0.419009450 H15 H 0.476448830 1.005917710 -0.156765950 H16 H 0.622432440 0.910779680 -0.203404030 H17 H 0.276399710 0.973392800 0.098647200 H18 H 1.060094160 0.502452420 -0.198608300 H19 H 0.985405650 0.597676130 -0.229424660 H20 H 0.785226230 0.534506380 0.062168730 N1 N -0.083490760 0.599857050 0.369150840 N2 N 0.661986200 0.907477290 0.316934870 N3 N 0.983565820 0.531573580 -0.149744730 N4 N 0.467544040 0.976719870 -0.112750920 O1 O 0.870281700 0.959301710 0.217914590 O2 O -0.125777770 0.548247540 0.287681240 O3 O 0.987260280 0.456662110 -0.065714430 O4 O 0.297761840 1.051450180 -0.016286340 #END data_SH1_01009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6987 _cell_length_b 12.2755 _cell_length_c 27.1845 _cell_angle_alpha 90.0 _cell_angle_beta 124.9486 _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 0.137703210 0.009779030 0.224859380 C2 C 0.003082240 -0.002098440 0.193903520 C3 C -0.055037000 0.102252840 0.171821800 C4 C -0.175620200 0.110211070 0.142617010 C5 C -0.243575580 0.015014240 0.134102450 C6 C -0.185692830 -0.090289110 0.156201800 C7 C -0.058459100 -0.094314170 0.186664150 C8 C 0.150244050 0.132047810 0.218096960 C9 C 0.035073700 0.184393900 0.186632620 C10 C 0.025827950 0.293840220 0.175725890 C11 C 0.130413650 0.355916550 0.195564470 C12 C 0.246629990 0.303787060 0.227259950 C13 C 0.251570200 0.188289390 0.237633800 C14 C 0.211730250 -0.028688620 0.290345090 C15 C 0.293291220 -0.113567560 0.299027650 C16 C 0.368014860 -0.159625170 0.354358900 C17 C 0.364966180 -0.123408960 0.403378480 C18 C 0.283118030 -0.038011890 0.394976740 C19 C 0.206245970 0.007850390 0.335809990 C20 C 0.185734150 -0.062166160 0.197082100 C21 C 0.277370010 -0.134070010 0.241919000 C22 C 0.332421160 -0.205464600 0.226688650 C23 C 0.298872030 -0.208525950 0.166358360 C24 C 0.206720700 -0.136400420 0.120990590 C25 C 0.151477450 -0.062687290 0.139332770 C26 C 0.174891180 -0.140037170 0.062688770 C27 C 0.228844810 -0.212833690 0.043593250 C28 C 0.351587610 -0.279146720 0.148455190 C29 C 0.280890810 -0.003529990 0.442752820 C30 C 0.356690260 -0.048196170 0.501945080 C31 C 0.438581300 -0.167123540 0.460318580 C32 C -0.252336980 -0.181976690 0.147723950 C33 C -0.379009850 -0.179572350 0.117526200 C34 C -0.365808250 0.018342390 0.104882010 C35 C 0.347357230 0.364658580 0.246275820 C36 C 0.344204770 0.479655120 0.236367010 C37 C 0.126264260 0.466879840 0.185745060 H1 H -0.221406060 0.187628330 0.125603160 H2 H -0.013771810 -0.172150300 0.203446880 H3 H -0.059624800 0.335099470 0.152186560 H4 H 0.337476140 0.148024480 0.261202890 H5 H 0.430094680 -0.223509350 0.362057060 H6 H 0.144614270 0.071614600 0.328698500 H7 H 0.401508060 -0.260323580 0.259523450 H8 H 0.082584560 -0.008285280 0.106106700 H9 H 0.502248690 -0.231014440 0.470622680 H10 H 0.220317050 0.059980130 0.436980850 H11 H 0.106412100 -0.086708290 0.028578440 H12 H 0.420956180 -0.335688930 0.179262340 H13 H 0.357330330 -0.332284360 0.078668980 H14 H 0.488047790 -0.163965200 0.547166200 H15 H 0.222214010 0.604494790 0.197524610 H16 H 0.043532370 0.512316030 0.162523920 H17 H 0.434280780 0.326655850 0.269903960 H18 H -0.516995520 -0.069310140 0.076052860 H19 H -0.416182070 0.093273640 0.086978250 H20 H -0.210134270 -0.260743620 0.163993470 N1 N 0.433809500 -0.131480230 0.505609060 N2 N 0.318251770 -0.280284350 0.091388480 N3 N -0.427493210 -0.072502240 0.097509790 N4 N 0.226080850 0.523244550 0.204903390 O1 O 0.208154220 -0.223206180 -0.006257460 O2 O 0.362527320 -0.024405390 0.547206700 O3 O -0.446623870 -0.254683580 0.107493890 O4 O 0.426661100 0.541339420 0.250993570 #END data_SH1_01010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.2611 _cell_length_b 12.315 _cell_length_c 13.4767 _cell_angle_alpha 90.0 _cell_angle_beta 113.6327 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271110960 0.578641260 0.264828190 C2 C 0.285335070 0.700620650 0.279276960 C3 C 0.266084580 0.753008270 0.174986650 C4 C 0.274517090 0.862221180 0.169154920 C5 C 0.302396810 0.924017530 0.266508040 C6 C 0.321885640 0.871846730 0.371763030 C7 C 0.311967770 0.756599940 0.373500430 C8 C 0.241686580 0.566974790 0.141159360 C9 C 0.239353330 0.671174020 0.090412510 C10 C 0.214755920 0.679275760 -0.019914240 C11 C 0.191444940 0.584379210 -0.084495640 C12 C 0.193639460 0.479231850 -0.033986350 C13 C 0.220014060 0.475044980 0.082530510 C14 C 0.329378850 0.507360360 0.319945800 C15 C 0.320534750 0.435363190 0.397311630 C16 C 0.366957630 0.364521230 0.455787380 C17 C 0.424075500 0.362129160 0.439955530 C18 C 0.433307670 0.434347620 0.362225140 C19 C 0.382969020 0.507457810 0.302672800 C20 C 0.228042410 0.539630030 0.318950310 C21 C 0.258483830 0.455125660 0.396705110 C22 C 0.228239530 0.408702290 0.454436300 C23 C 0.166552560 0.444164250 0.437464450 C24 C 0.135618740 0.529172630 0.359341630 C25 C 0.169485810 0.575442670 0.300586180 C26 C 0.075871950 0.562926730 0.343538130 C27 C 0.041437460 0.517858670 0.401244490 C28 C 0.133776110 0.400052640 0.493648590 C29 C 0.488803180 0.431367400 0.347509940 C30 C 0.539420740 0.359189810 0.406021580 C31 C 0.472601530 0.292087490 0.496894660 C32 C 0.348846440 0.932445950 0.465551470 C33 C 0.359095670 1.047188480 0.465441100 C34 C 0.312051820 1.034735610 0.265383430 C35 C 0.170931290 0.387833990 -0.097282660 C36 C 0.144522430 0.390402490 -0.213325680 C37 C 0.166062010 0.587860450 -0.196446790 H1 H 0.260463310 0.903503630 0.091831820 H2 H 0.326207170 0.716314070 0.451264850 H3 H 0.212462110 0.756582350 -0.060010520 H4 H 0.222040580 0.397325220 0.121615260 H5 H 0.361480910 0.309608730 0.514396670 H6 H 0.389019380 0.561919360 0.244361470 H7 H 0.250074940 0.345091860 0.513311670 H8 H 0.147152510 0.638924060 0.241982510 H9 H 0.469755370 0.235522400 0.556357540 H10 H 0.496147400 0.484768430 0.289855650 H11 H 0.052428220 0.626138670 0.285590820 H12 H 0.153214590 0.336405660 0.553342680 H13 H 0.052139540 0.402235650 0.517575830 H14 H 0.561124430 0.240017090 0.522417310 H15 H 0.125969920 0.500597770 -0.337132170 H16 H 0.162575070 0.662691260 -0.240807350 H17 H 0.172344000 0.309186940 -0.060501140 H18 H 0.345285230 1.171909740 0.356643240 H19 H 0.298964700 1.080180470 0.190653670 H20 H 0.363515200 0.894412990 0.544301510 N1 N 0.525824640 0.291581670 0.480350030 N2 N 0.075799040 0.434992710 0.476053210 N3 N 0.338391580 1.090840570 0.358229360 N4 N 0.144475950 0.497298880 -0.255176710 O1 O -0.011154760 0.541031610 0.394110470 O2 O 0.590165390 0.349438790 0.399879580 O3 O 0.382288710 1.108625280 0.542510190 O4 O 0.123188760 0.315553250 -0.277107000 #END data_SH1_01011 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0784 _cell_length_b 12.7753 _cell_length_c 23.5011 _cell_angle_alpha 90.0 _cell_angle_beta 64.1657 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330951510 0.819888280 0.231115400 C2 C 0.262416510 0.729028150 0.227700690 C3 C 0.196420470 0.763129550 0.198347210 C4 C 0.128841450 0.694200580 0.190557470 C5 C 0.123896090 0.588590120 0.211560040 C6 C 0.190084670 0.553705170 0.241142100 C7 C 0.259944650 0.629363640 0.248242010 C8 C 0.297040750 0.909505960 0.200580780 C9 C 0.217626910 0.873640150 0.181736910 C10 C 0.176253410 0.941252210 0.153422460 C11 C 0.211926450 1.047237900 0.142614010 C12 C 0.291830690 1.083892990 0.161453370 C13 C 0.332889810 1.009576870 0.191109580 C14 C 0.314760390 0.844389510 0.298629230 C15 C 0.413598590 0.835952820 0.303136490 C16 C 0.417062980 0.854660780 0.359429730 C17 C 0.322654020 0.882525640 0.413588180 C18 C 0.222890480 0.891173180 0.409406170 C19 C 0.223460520 0.870662960 0.349025710 C20 C 0.449593300 0.796600790 0.197547730 C21 C 0.496160960 0.806686350 0.241241360 C22 C 0.601638210 0.789229860 0.221059940 C23 C 0.665312740 0.761033680 0.156710270 C24 C 0.618993660 0.750738390 0.112463470 C25 C 0.507515610 0.769977830 0.136079530 C26 C 0.681369280 0.723379980 0.050244010 C27 C 0.792422930 0.703921220 0.025880500 C28 C 0.772431490 0.742442690 0.133736090 C29 C 0.131918430 0.918218000 0.462142800 C30 C 0.129797970 0.938907870 0.522619950 C31 C 0.321585390 0.902334780 0.471716160 C32 C 0.184670020 0.451253240 0.261320270 C33 C 0.115646960 0.374854890 0.254663080 C34 C 0.056958650 0.515544850 0.204878370 C35 C 0.325833480 1.186695090 0.150761970 C36 C 0.285901340 1.261776700 0.121320660 C37 C 0.172791940 1.119004590 0.114157520 H1 H 0.078442340 0.717857280 0.168653460 H2 H 0.309897920 0.604749430 0.270195130 H3 H 0.116527660 0.916261770 0.138823340 H4 H 0.392526520 1.035512560 0.205479050 H5 H 0.490294270 0.848841750 0.364061230 H6 H 0.149788030 0.876726710 0.345014670 H7 H 0.638528240 0.796292850 0.252934870 H8 H 0.471608580 0.762678890 0.103758460 H9 H 0.392254350 0.897721280 0.479116270 H10 H 0.057260980 0.924874430 0.459536990 H11 H 0.647679780 0.715505830 0.016927080 H12 H 0.813451170 0.748319460 0.163363100 H13 H 0.908818610 0.702531650 0.056550190 H14 H 0.231547830 0.942769960 0.564268710 H15 H 0.178690940 1.270267170 0.083702470 H16 H 0.113132940 1.098488050 0.098632100 H17 H 0.385268820 1.214772450 0.164601660 H18 H 0.004674100 0.363731160 0.219990440 H19 H 0.004916930 0.534710930 0.183387190 H20 H 0.233592800 0.424485640 0.283393340 N1 N 0.231602940 0.928403890 0.521874360 N2 N 0.830417600 0.716017190 0.072970240 N3 N 0.053937630 0.416711310 0.225076150 N4 N 0.207804050 1.218227180 0.104569520 O1 O 0.854944530 0.679460880 -0.027723010 O2 O 0.054817560 0.963208180 0.572095010 O3 O 0.104204810 0.282907880 0.270567930 O4 O 0.309788230 1.353871770 0.109554510 #END data_SH1_01012 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 25.555 _cell_length_b 13.2261 _cell_length_c 13.6759 _cell_angle_alpha 90.0 _cell_angle_beta 122.5518 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364115490 0.494012210 0.082224620 C2 C 0.340704830 0.472165600 -0.045096150 C3 C 0.376055740 0.390883290 -0.052933090 C4 C 0.362810570 0.359115460 -0.158972550 C5 C 0.313960460 0.406643420 -0.261646830 C6 C 0.278180450 0.488495300 -0.254433740 C7 C 0.293968460 0.519138190 -0.140662050 C8 C 0.416606220 0.416531280 0.146245170 C9 C 0.422529960 0.356811870 0.064230950 C10 C 0.466704480 0.282945390 0.102954620 C11 C 0.506834300 0.265229430 0.224621090 C12 C 0.501144370 0.325037800 0.307677920 C13 C 0.453869600 0.401936140 0.262438830 C14 C 0.385646770 0.603549350 0.118163000 C15 C 0.350996010 0.650847890 0.161364200 C16 C 0.362816250 0.748970540 0.198246040 C17 C 0.409496660 0.804256050 0.193829810 C18 C 0.444560800 0.757145280 0.150463190 C19 C 0.430328540 0.653614890 0.112641710 C20 C 0.313488320 0.483802290 0.109559160 C21 C 0.306809250 0.577523870 0.156091890 C22 C 0.264031490 0.585052440 0.186456670 C23 C 0.226095200 0.499952190 0.171922260 C24 C 0.232557330 0.405379210 0.125145150 C25 C 0.278307440 0.401349620 0.094509290 C26 C 0.195577800 0.323421520 0.111408050 C27 C 0.149802970 0.325997880 0.141390570 C28 C 0.182064530 0.503341300 0.201174090 C29 C 0.489673530 0.811361920 0.146562410 C30 C 0.504483620 0.914439120 0.183802250 C31 C 0.423391450 0.903714840 0.230039810 C32 C 0.230970730 0.534017070 -0.354408730 C33 C 0.214588370 0.504565330 -0.468369870 C34 C 0.298570340 0.377561040 -0.371179050 C35 C 0.540241670 0.307256450 0.425324460 C36 C 0.587554670 0.231082850 0.471970280 C37 C 0.552338490 0.191490130 0.268624100 H1 H 0.388671250 0.298226320 -0.167208620 H2 H 0.267780530 0.580054070 -0.133602200 H3 H 0.472103950 0.237045540 0.043144860 H4 H 0.448946150 0.447285550 0.323087530 H5 H 0.337440100 0.786235860 0.231063190 H6 H 0.456003300 0.617240440 0.080025440 H7 H 0.258104800 0.654591230 0.221594180 H8 H 0.283782470 0.331435890 0.059506360 H9 H 0.399588520 0.944711200 0.263565000 H10 H 0.516039010 0.777005990 0.114447080 H11 H 0.200013510 0.252685600 0.076668590 H12 H 0.174119960 0.570670840 0.236572660 H13 H 0.114866370 0.425285740 0.208204720 H14 H 0.477414760 1.026725880 0.251611930 H15 H 0.622649380 0.122300400 0.414969510 H16 H 0.559849440 0.143457160 0.213080510 H17 H 0.536396020 0.351342270 0.487871490 H18 H 0.241433880 0.401826170 -0.546165800 H19 H 0.322768610 0.317292260 -0.384650040 H20 H 0.204056170 0.594998980 -0.350005550 N1 N 0.467546550 0.953897000 0.224915530 N2 N 0.147007090 0.422125140 0.186558710 N3 N 0.252389880 0.423617840 -0.466288460 N4 N 0.589439110 0.176465180 0.383503980 O1 O 0.114769390 0.258905030 0.133137480 O2 O 0.543049360 0.969453880 0.184348280 O3 O 0.174125480 0.538987420 -0.562087640 O4 O 0.624484580 0.208752830 0.573378900 #END data_SH1_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 22.506 _cell_length_b 16.4933 _cell_length_c 31.6749 _cell_angle_alpha 90.0 _cell_angle_beta 34.0822 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095663540 0.201406660 0.957601590 C2 C 0.093491290 0.292246100 0.969196790 C3 C 0.196900390 0.327633660 0.901573190 C4 C 0.212680750 0.408349630 0.899624650 C5 C 0.126566250 0.457324120 0.964661490 C6 C 0.022265380 0.422128940 1.032921660 C7 C 0.009780910 0.336808900 1.032073410 C8 C 0.211348620 0.188705390 0.876142160 C9 C 0.269066740 0.264233600 0.844591000 C10 C 0.374010550 0.266615080 0.772237590 C11 C 0.426069060 0.194194240 0.728166980 C12 C 0.368486390 0.117955810 0.759545950 C13 C 0.258068520 0.118677350 0.836036870 C14 C 0.062183700 0.147718340 1.014522820 C15 C -0.027444620 0.097963290 1.055612110 C16 C -0.070205540 0.045365210 1.109408940 C17 C -0.025846920 0.039918770 1.124683370 C18 C 0.064366150 0.089802400 1.083549000 C19 C 0.106475160 0.144245850 1.027450650 C20 C 0.015610360 0.176973220 0.970554780 C21 C -0.055965740 0.115879120 1.028690990 C22 C -0.133971040 0.085417980 1.049228030 C23 C -0.144241560 0.114286770 1.012969910 C24 C -0.072490730 0.175765630 0.954409460 C25 C 0.008349190 0.205879230 0.934830000 C26 C -0.083138220 0.203313100 0.919659400 C27 C -0.163085460 0.174078020 0.938387100 C28 C -0.221727260 0.085610830 1.031524640 C29 C 0.106727400 0.084051380 1.098776690 C30 C 0.065899940 0.030242200 1.154390530 C31 C -0.065922600 -0.012260240 1.178490110 C32 C -0.060592500 0.470099270 1.095598270 C33 C -0.049690410 0.555098990 1.097508210 C34 C 0.138046870 0.539309200 0.965835000 C35 C 0.419657990 0.048169320 0.716377910 C36 C 0.529477040 0.046264290 0.640171190 C37 C 0.532112470 0.193099420 0.654666820 H1 H 0.289580420 0.436395160 0.849529350 H2 H -0.067444090 0.309516400 1.082473820 H3 H 0.419142020 0.322570100 0.747221310 H4 H 0.213854260 0.062382970 0.860382140 H5 H -0.137528560 0.007333410 1.141060170 H6 H 0.173739600 0.181925110 0.996217590 H7 H -0.188739330 0.039500850 1.092728270 H8 H 0.062582080 0.251738070 0.891274600 H9 H -0.132951850 -0.051621950 1.211763140 H10 H 0.173873350 0.120902490 1.068479280 H11 H -0.030151740 0.249057890 0.876008810 H12 H -0.278526930 0.039827090 1.074473160 H13 H -0.286561860 0.092532030 1.010446730 H14 H -0.052476430 -0.054516350 1.231200030 H15 H 0.656755790 0.123836330 0.560723130 H16 H 0.581041280 0.247080020 0.626808900 H17 H 0.377530360 -0.008887510 0.739192870 H18 H 0.064780990 0.643924830 1.028171480 H19 H 0.212888710 0.570523490 0.917515110 H20 H -0.138535550 0.444508030 1.146685840 N1 N -0.022609130 -0.016130890 1.191683510 N2 N -0.229562570 0.113870750 0.996492900 N3 N 0.055654950 0.583919290 1.027813710 N4 N 0.579050300 0.124082360 0.614513340 O1 O -0.179944320 0.193754990 0.911729180 O2 O 0.096557320 0.020072880 1.172556000 O3 O -0.116683940 0.603141410 1.149211140 O4 O 0.582665880 -0.011278810 0.596972070 #END data_SH1_01014 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.1816 _cell_length_b 14.5568 _cell_length_c 24.5297 _cell_angle_alpha 90.0 _cell_angle_beta 36.9918 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123678350 0.666026690 0.821511770 C2 C 0.230894780 0.651230000 0.809976670 C3 C 0.164120370 0.629242550 0.896117050 C4 C 0.240952670 0.613345960 0.901263330 C5 C 0.387199650 0.618602900 0.821197520 C6 C 0.455123100 0.640693250 0.734261840 C7 C 0.369535650 0.656834560 0.732470710 C8 C -0.011436970 0.650143550 0.923430760 C9 C 0.015733090 0.628571180 0.965587820 C10 C -0.090774860 0.611842110 1.056567660 C11 C -0.228650140 0.615802540 1.109515720 C12 C -0.256781380 0.637473090 1.067551750 C13 C -0.140984590 0.654547020 0.971482530 C14 C 0.132711390 0.761061040 0.789998240 C15 C 0.154497790 0.751934240 0.720508560 C16 C 0.165640210 0.828545030 0.682784610 C17 C 0.155621320 0.917387660 0.712417090 C18 C 0.133689440 0.927105080 0.782331000 C19 C 0.122661700 0.844265700 0.819896110 C20 C 0.142579040 0.601661190 0.762623290 C21 C 0.160545180 0.654328190 0.703743400 C22 C 0.179165060 0.610340340 0.645300920 C23 C 0.180757820 0.512294410 0.642815090 C24 C 0.162738810 0.458831400 0.701876680 C25 C 0.143462400 0.508458680 0.762216490 C26 C 0.164468200 0.363902870 0.698918830 C27 C 0.183527900 0.313315000 0.639329510 C28 C 0.199239220 0.464219990 0.585006570 C29 C 0.124126470 1.013468660 0.810544250 C30 C 0.134855260 1.096678600 0.773958160 C31 C 0.166112690 0.997219730 0.676611160 C32 C 0.596823730 0.645620480 0.657132830 C33 C 0.683690640 0.629783520 0.657581880 C34 C 0.469980120 0.603175790 0.822469890 C35 C -0.390693030 0.641124890 1.119449810 C36 C -0.507232540 0.624343990 1.215123850 C37 C -0.340319050 0.599482280 1.201820580 H1 H 0.193295180 0.596707910 0.965137400 H2 H 0.418398550 0.673390310 0.668234590 H3 H -0.073115370 0.595489330 1.089861150 H4 H -0.159989860 0.670816410 0.939022170 H5 H 0.182028030 0.823552220 0.630482660 H6 H 0.106307500 0.850175060 0.872099460 H7 H 0.192890700 0.648309470 0.600379040 H8 H 0.129844720 0.469728980 0.806764690 H9 H 0.182456530 0.996420030 0.624303050 H10 H 0.107800860 1.021460120 0.862539470 H11 H 0.151154940 0.323461900 0.742588530 H12 H 0.213436050 0.498467120 0.538707190 H13 H 0.213924190 0.337315430 0.541527810 H14 H 0.164102370 1.138005630 0.679168170 H15 H -0.550113260 0.591625640 1.317534270 H16 H -0.328889400 0.582878360 1.238623870 H17 H -0.412753230 0.657193050 1.088884780 H18 H 0.667145320 0.597180810 0.747663410 H19 H 0.428125670 0.586328820 0.884218620 H20 H 0.648401000 0.662007150 0.592091550 N1 N 0.156286690 1.079895790 0.705776000 N2 N 0.200308880 0.371962900 0.584094190 N3 N 0.607311270 0.608585930 0.746103240 N4 N -0.468934370 0.603663620 1.249956440 O1 O 0.186886310 0.230170770 0.630854490 O2 O 0.128115430 1.176090150 0.793419350 O3 O 0.808954160 0.632221570 0.594237670 O4 O -0.629094360 0.625651240 1.267474470 #END data_SH1_01015 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.8482 _cell_length_b 23.8381 _cell_length_c 26.7585 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321586020 0.884053270 0.100415640 C2 C 0.261064020 0.852355380 0.142483170 C3 C 0.183278640 0.889153750 0.168067640 C4 C 0.120299250 0.869337030 0.207012190 C5 C 0.131851860 0.812204270 0.222205790 C6 C 0.209966800 0.774920670 0.196630570 C7 C 0.274348390 0.797846100 0.155831020 C8 C 0.270057250 0.942876730 0.104712770 C9 C 0.188779720 0.944581980 0.144937560 C10 C 0.132595360 0.993249080 0.155301970 C11 C 0.154673810 1.042244390 0.126201540 C12 C 0.236363800 1.040842790 0.085658690 C13 C 0.293297760 0.988547030 0.076259060 C14 C 0.450486300 0.883637350 0.105653810 C15 C 0.501752490 0.859257980 0.061739290 C16 C 0.616470220 0.854771100 0.058592920 C17 C 0.685109780 0.874282130 0.098863980 C18 C 0.634104700 0.898869720 0.143178220 C19 C 0.512884650 0.902631850 0.144655790 C20 C 0.304725310 0.857328900 0.048813960 C21 C 0.412497910 0.843146470 0.026934980 C22 C 0.416937140 0.818750330 -0.019214720 C23 C 0.314680120 0.807399480 -0.045581110 C24 C 0.205901580 0.821558440 -0.023796710 C25 C 0.205813200 0.847202490 0.024911160 C26 C 0.107371490 0.810379100 -0.049646950 C27 C 0.105772810 0.784882280 -0.098144330 C28 C 0.314196390 0.782772130 -0.092375190 C29 C 0.701353480 0.917639030 0.181966510 C30 C 0.822103700 0.914243790 0.181174130 C31 C 0.801588740 0.870792920 0.097670440 C32 C 0.220516650 0.719661830 0.211648300 C33 C 0.157179650 0.696098480 0.252161190 C34 C 0.070257780 0.789931660 0.261366310 C35 C 0.257108320 1.088530730 0.057702360 C36 C 0.201291400 1.140943740 0.066499700 C37 C 0.100277700 1.092603690 0.135046040 H1 H 0.061281510 0.896117840 0.226843070 H2 H 0.333017290 0.770657900 0.136318710 H3 H 0.071146330 0.995630210 0.185310830 H4 H 0.354502790 0.986712780 0.046174380 H5 H 0.657051970 0.836621550 0.026019400 H6 H 0.473360210 0.920843830 0.177408160 H7 H 0.496804270 0.807692660 -0.036468490 H8 H 0.125471920 0.858056600 0.041740540 H9 H 0.846648230 0.853093710 0.066151580 H10 H 0.664239710 0.936009050 0.215112870 H11 H 0.025970020 0.820749880 -0.033769700 H12 H 0.391302550 0.770848980 -0.111392970 H13 H 0.217153050 0.754510970 -0.150581050 H14 H 0.949330990 0.886760880 0.134904170 H15 H 0.082475750 1.174749540 0.113819130 H16 H 0.038204260 1.097441230 0.164475790 H17 H 0.317742550 1.087937720 0.027445600 H18 H 0.037383320 0.720066810 0.303585250 H19 H 0.010158350 0.814672440 0.282489300 H20 H 0.278406720 0.691560600 0.192865150 N1 N 0.864072510 0.889486340 0.136094520 N2 N 0.216715830 0.772567670 -0.116322290 N3 N 0.082841820 0.736027300 0.274860110 N4 N 0.122700410 1.138036030 0.107073750 O1 O 0.024635730 0.773107830 -0.124305440 O2 O 0.889612100 0.929312530 0.212974890 O3 O 0.159423890 0.648294150 0.268608380 O4 O 0.212686180 1.185448060 0.044420820 #END data_SH1_01016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1508 _cell_length_b 27.8509 _cell_length_c 12.2223 _cell_angle_alpha 90.0 _cell_angle_beta 61.668 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189994670 0.092463760 0.545193480 C2 C 0.261887040 0.134502470 0.552461310 C3 C 0.336262370 0.118453110 0.602090740 C4 C 0.408013420 0.150300430 0.616506670 C5 C 0.408978760 0.199388940 0.582314320 C6 C 0.334364550 0.215802210 0.532297620 C7 C 0.260395160 0.180830680 0.518932400 C8 C 0.231257560 0.050700060 0.595972660 C9 C 0.317512790 0.067137510 0.628726520 C10 C 0.366099630 0.035581200 0.676047640 C11 C 0.331171790 -0.013587940 0.692838690 C12 C 0.244406330 -0.030390650 0.660082250 C13 C 0.195864660 0.004284010 0.610597090 C14 C 0.059361850 0.101155910 0.618759500 C15 C 0.007776510 0.097564390 0.537767790 C16 C -0.108419090 0.104108170 0.584516880 C17 C -0.178282960 0.114479220 0.713531130 C18 C -0.126966180 0.118144990 0.795609440 C19 C -0.004168330 0.110952010 0.741775350 C20 C 0.207486630 0.083507150 0.413559760 C21 C 0.098478960 0.086759170 0.412115810 C22 C 0.094351240 0.079954050 0.303610950 C23 C 0.198159070 0.069646930 0.192027650 C24 C 0.308186320 0.066317740 0.192770560 C25 C 0.307883890 0.073775230 0.309476190 C26 C 0.408215850 0.056323820 0.084178510 C27 C 0.410226780 0.048798960 -0.032827070 C28 C 0.199026660 0.062451120 0.079632650 C29 C -0.195410010 0.128200420 0.920416790 C30 C -0.317736320 0.135473470 0.975664510 C31 C -0.296281140 0.121420820 0.765809740 C32 C 0.335964160 0.263423320 0.499487230 C33 C 0.408968570 0.298742490 0.512118560 C34 C 0.479824730 0.233154810 0.594928990 C35 C 0.211203910 -0.078086570 0.676705270 C36 C 0.258527650 -0.113113100 0.725817310 C37 C 0.377458850 -0.047068960 0.740338780 H1 H 0.464708710 0.139153320 0.653571500 H2 H 0.204165850 0.192419770 0.481781260 H3 H 0.431058050 0.047020870 0.701375400 H4 H 0.131039460 -0.007594680 0.585653490 H5 H -0.149270430 0.101602900 0.525646980 H6 H 0.035611520 0.113553450 0.801567740 H7 H 0.013577200 0.082204720 0.300048320 H8 H 0.389140120 0.071424690 0.311806750 H9 H -0.341678490 0.119347380 0.711593440 H10 H -0.158077570 0.131002710 0.982306220 H11 H 0.490555410 0.053768340 0.083715570 H12 H 0.121064950 0.064265950 0.070529440 H13 H 0.297812640 0.047599170 -0.105822460 H14 H -0.446261280 0.136165680 0.924988490 H15 H 0.377343080 -0.117374810 0.790002900 H16 H 0.442512850 -0.037706370 0.767204410 H17 H 0.146698460 -0.090962420 0.652625030 H18 H 0.531116050 0.303587880 0.571573690 H19 H 0.538147380 0.224090260 0.631356280 H20 H 0.280777640 0.276011150 0.462171180 N1 N -0.359894260 0.131129840 0.887487080 N2 N 0.297977810 0.052813860 -0.023902380 N3 N 0.478940450 0.279099700 0.562017760 N4 N 0.342991480 -0.093098040 0.755129930 O1 O 0.492638330 0.039824290 -0.133935610 O2 O -0.386383860 0.144485310 1.083828040 O3 O 0.417689510 0.341459850 0.486426070 O4 O 0.236034020 -0.155858910 0.744467470 #END data_SH1_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 23.0022 _cell_length_b 14.4313 _cell_length_c 24.9732 _cell_angle_alpha 90.0 _cell_angle_beta 73.2324 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335018690 0.443474430 0.526445010 C2 C 0.332374810 0.427645240 0.466463080 C3 C 0.271230960 0.404704640 0.466470340 C4 C 0.258671830 0.387783090 0.417142720 C5 C 0.306229700 0.392900160 0.365758100 C6 C 0.367878380 0.415953720 0.365425420 C7 C 0.378731820 0.433174240 0.418508690 C8 C 0.268859910 0.427120900 0.560699790 C9 C 0.232337770 0.404389570 0.524174180 C10 C 0.171724210 0.387082360 0.546142990 C11 C 0.144812150 0.391609310 0.605246830 C12 C 0.181286910 0.414444450 0.642267830 C13 C 0.244926660 0.432069940 0.617038060 C14 C 0.380085160 0.379365700 0.543096660 C15 C 0.424802270 0.433304930 0.559856560 C16 C 0.469463510 0.389737960 0.576392010 C17 C 0.471627480 0.290869580 0.576999830 C18 C 0.426771600 0.236126160 0.560191140 C19 C 0.380660250 0.285356250 0.543120400 C20 C 0.358762520 0.539777280 0.535506840 C21 C 0.411747100 0.531530620 0.555207130 C22 C 0.440280320 0.609329130 0.565996420 C23 C 0.417457470 0.698537850 0.557690250 C24 C 0.364151220 0.707376730 0.537873040 C25 C 0.335745310 0.623297090 0.527127400 C26 C 0.342425730 0.794106780 0.529961510 C27 C 0.370083360 0.878546400 0.540423820 C28 C 0.444538920 0.779559530 0.567931430 C29 C 0.429276390 0.140410020 0.560937150 C30 C 0.474817570 0.090200330 0.577787860 C31 C 0.515798210 0.243170550 0.593358150 C32 C 0.413604360 0.420716140 0.315427260 C33 C 0.403678440 0.403802620 0.262198390 C34 C 0.296098800 0.376432830 0.314633660 C35 C 0.154771000 0.418652470 0.699448510 C36 C 0.091528090 0.401331500 0.725318770 C37 C 0.083713860 0.374743610 0.629738850 H1 H 0.213128620 0.370414360 0.416015090 H2 H 0.424428170 0.450468500 0.419071190 H3 H 0.143299080 0.369862280 0.519614880 H4 H 0.272838280 0.449200160 0.643993700 H5 H 0.503588810 0.428657630 0.589174080 H6 H 0.346830020 0.245679210 0.530440600 H7 H 0.480151440 0.605013660 0.580824860 H8 H 0.295937850 0.628543440 0.512333250 H9 H 0.550976360 0.278353060 0.606530480 H10 H 0.396108550 0.099017230 0.548511160 H11 H 0.302783720 0.801454860 0.515224430 H12 H 0.484410800 0.779472580 0.582763520 H13 H 0.442225490 0.921538530 0.567346190 H14 H 0.549257310 0.115755240 0.605564950 H15 H 0.014814930 0.367025700 0.703047420 H16 H 0.053187020 0.357253640 0.605353770 H17 H 0.181511140 0.435586230 0.727371810 H18 H 0.333866640 0.369555420 0.229685320 H19 H 0.251605860 0.358832000 0.310969470 H20 H 0.459642530 0.437820350 0.314714190 N1 N 0.516737580 0.150119660 0.593525070 N2 N 0.422097550 0.862555240 0.559744590 N3 N 0.341698960 0.381723070 0.266941360 N4 N 0.059605830 0.379496840 0.685466550 O1 O 0.355034270 0.958385320 0.534980930 O2 O 0.481502180 0.006449340 0.580097550 O3 O 0.440251440 0.406008040 0.215710940 O4 O 0.063326540 0.403025380 0.774931710 #END data_SH1_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 15.0566 _cell_length_b 17.3714 _cell_length_c 22.8252 _cell_angle_alpha 90.0 _cell_angle_beta 55.7452 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.562215910 0.225377700 0.861550720 C2 C 0.450491920 0.196542960 0.885068660 C3 C 0.390224050 0.257709340 0.879876360 C4 C 0.288102230 0.244386820 0.898340770 C5 C 0.241501160 0.169852460 0.922728450 C6 C 0.301677180 0.108009010 0.928089570 C7 C 0.408955670 0.125005530 0.907986790 C8 C 0.559304330 0.309535020 0.842378680 C9 C 0.456855810 0.326896740 0.853731420 C10 C 0.437063780 0.399057790 0.839889800 C11 C 0.518054490 0.456995080 0.814207450 C12 C 0.621356940 0.439941060 0.802655290 C13 C 0.638193740 0.363044920 0.818051960 C14 C 0.584911740 0.216447090 0.918816570 C15 C 0.679662050 0.169882820 0.892698520 C16 C 0.714410390 0.154624800 0.935364100 C17 C 0.656643770 0.184920330 1.005699690 C18 C 0.561215660 0.231836090 1.032347110 C19 C 0.527937990 0.246222640 0.985300140 C20 C 0.654145540 0.178967060 0.799936610 C21 C 0.722054240 0.146930050 0.819905020 C22 C 0.809181080 0.103308910 0.772629860 C23 C 0.832573430 0.089639590 0.703590730 C24 C 0.764588230 0.121698160 0.683118220 C25 C 0.673792150 0.167255950 0.734857160 C26 C 0.787954360 0.108100250 0.616122970 C27 C 0.877931660 0.062913410 0.563931430 C28 C 0.919657240 0.045926230 0.653656880 C29 C 0.505863710 0.260900510 1.100548510 C30 C 0.537744360 0.247197840 1.148135690 C31 C 0.688200480 0.171317020 1.051146690 C32 C 0.255786040 0.036038030 0.951780220 C33 C 0.149154050 0.018038900 0.972022870 C34 C 0.138496970 0.153161970 0.942118950 C35 C 0.699244660 0.496470170 0.777762050 C36 C 0.683962540 0.573306410 0.762147500 C37 C 0.502374290 0.530965470 0.799326480 H1 H 0.241149660 0.289352530 0.894922510 H2 H 0.455035960 0.079587550 0.911636200 H3 H 0.360785220 0.413566810 0.847972420 H4 H 0.714741980 0.349274870 0.809758600 H5 H 0.785333580 0.119807270 0.917016060 H6 H 0.456945830 0.281086320 1.004262680 H7 H 0.861444220 0.078594730 0.786322510 H8 H 0.622203200 0.191635190 0.720522770 H9 H 0.758287460 0.137012590 1.035715290 H10 H 0.434747580 0.295887430 1.120896130 H11 H 0.737870170 0.131691810 0.600351780 H12 H 0.974511050 0.019852180 0.664367380 H13 H 1.003693030 0.001896040 0.552865930 H14 H 0.656014020 0.190290380 1.149979160 H15 H 0.567808860 0.638358710 0.764461000 H16 H 0.427915250 0.548705210 0.806390480 H17 H 0.776400560 0.484378610 0.768983600 H18 H 0.021174430 0.070811920 0.978974300 H19 H 0.087966190 0.195745460 0.939792970 H20 H 0.299881140 -0.010390430 0.955965500 N1 N 0.632326930 0.200550110 1.117049950 N2 N 0.939740510 0.033993840 0.589105580 N3 N 0.096679370 0.082525510 0.964882930 N4 N 0.579993370 0.584323030 0.775211930 O1 O 0.906255740 0.047154420 0.503581720 O2 O 0.495474900 0.269679020 1.209014640 O3 O 0.100631140 -0.042936720 0.993540730 O4 O 0.746415440 0.627553120 0.740113560 #END data_SH1_01019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 48.2706 _cell_length_b 12.333 _cell_length_c 13.2879 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145585600 0.183359410 0.412844330 C2 C 0.161504640 0.228718890 0.322259040 C3 C 0.146028540 0.315601640 0.275787720 C4 C 0.156490660 0.367657400 0.193392160 C5 C 0.182734400 0.335706040 0.153652820 C6 C 0.198428860 0.248333800 0.200030530 C7 C 0.186497950 0.196102440 0.286683270 C8 C 0.119368710 0.253613630 0.413131830 C9 C 0.120228180 0.330850580 0.331435940 C10 C 0.098813070 0.401748730 0.317799960 C11 C 0.075657710 0.399001110 0.384623810 C12 C 0.074649100 0.321487360 0.467014470 C13 C 0.097730280 0.248544930 0.478127150 C14 C 0.139512990 0.061635480 0.404392670 C15 C 0.151186710 0.004356070 0.489234410 C16 C 0.148176930 -0.105482500 0.496684260 C17 C 0.133462030 -0.163074350 0.420310930 C18 C 0.121654790 -0.105964900 0.334706630 C19 C 0.125404170 0.009740850 0.330375420 C20 C 0.161963590 0.189474750 0.511588770 C21 C 0.164934890 0.082635810 0.554872600 C22 C 0.178913040 0.069514820 0.643422920 C23 C 0.190528090 0.161801170 0.692720080 C24 C 0.187619870 0.269580270 0.649605490 C25 C 0.172703310 0.279054780 0.556204870 C26 C 0.198951710 0.358414370 0.697957550 C27 C 0.213864730 0.350584900 0.790932830 C28 C 0.204880620 0.153238550 0.782443050 C29 C 0.107440050 -0.162516650 0.261160200 C30 C 0.103499680 -0.277644950 0.264170820 C31 C 0.129786780 -0.274208610 0.424040050 C32 C 0.223824010 0.218018420 0.160937870 C33 C 0.236029170 0.269030030 0.074771240 C34 C 0.194306080 0.385550680 0.070440020 C35 C 0.052127070 0.319515080 0.531306000 C36 C 0.028968770 0.391447850 0.521438580 C37 C 0.053422020 0.468837580 0.374344780 H1 H 0.145276420 0.433157600 0.157103830 H2 H 0.197908420 0.130780850 0.322259700 H3 H 0.098956900 0.460545460 0.257022870 H4 H 0.097337830 0.190179780 0.539142880 H5 H 0.156748920 -0.150403550 0.559646490 H6 H 0.116743510 0.053687550 0.267082320 H7 H 0.181433530 -0.009860910 0.677493340 H8 H 0.170325320 0.358803180 0.522943740 H9 H 0.137877910 -0.323187890 0.485036160 H10 H 0.098570330 -0.120785650 0.197143040 H11 H 0.196906060 0.438985630 0.666507680 H12 H 0.208039460 0.076149870 0.819861110 H13 H 0.226077430 0.234414840 0.892854870 H14 H 0.113258630 -0.407703230 0.354468970 H15 H 0.015711760 0.515900510 0.430222670 H16 H 0.052439560 0.529128430 0.315125560 H17 H 0.051171110 0.262145530 0.592863040 H18 H 0.227351470 0.390780370 -0.026320190 H19 H 0.184059310 0.451318390 0.031205350 H20 H 0.235673330 0.153094310 0.194888310 N1 N 0.115849470 -0.326294070 0.351132860 N2 N 0.215593690 0.241439810 0.827158550 N3 N 0.219032410 0.353817320 0.034660420 N4 N 0.031911370 0.464451990 0.438322060 O1 O 0.224690460 0.422796920 0.840095390 O2 O 0.091423830 -0.335796770 0.204023890 O3 O 0.258138380 0.249291280 0.033911770 O4 O 0.008111550 0.397114510 0.573265700 #END data_SH1_01020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.6341 _cell_length_b 22.7907 _cell_length_c 13.2317 _cell_angle_alpha 78.2088 _cell_angle_beta 37.9084 _cell_angle_gamma 83.057 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621680400 0.816927660 0.069119490 C2 C 0.534617020 0.837119440 0.227592750 C3 C 0.614789630 0.891173520 0.184149590 C4 C 0.556813670 0.916958130 0.307098530 C5 C 0.416927860 0.890204460 0.478240770 C6 C 0.335598000 0.835801820 0.522912540 C7 C 0.401467970 0.810409500 0.388712420 C8 C 0.760119670 0.865220560 -0.069439840 C9 C 0.752866160 0.908383150 0.002267300 C10 C 0.865487580 0.955431760 -0.099509440 C11 C 0.989969290 0.961632390 -0.276625480 C12 C 0.998033620 0.918364010 -0.349690640 C13 C 0.876534210 0.869608320 -0.237047410 C14 C 0.677447580 0.753021550 0.054525220 C15 C 0.609326040 0.715908470 0.042286760 C16 C 0.643611480 0.657045870 0.028222780 C17 C 0.746894480 0.632547260 0.025690040 C18 C 0.815904210 0.669631460 0.037942240 C19 C 0.776031230 0.731358190 0.052562610 C20 C 0.514493980 0.812349110 0.063842210 C21 C 0.509539050 0.752236130 0.047998050 C22 C 0.420525000 0.738257090 0.040996450 C23 C 0.332711490 0.783310560 0.049437490 C24 C 0.337129900 0.843909190 0.065383970 C25 C 0.432723760 0.856339900 0.072204060 C26 C 0.251622140 0.887204440 0.073476250 C27 C 0.155832550 0.875679150 0.066899590 C28 C 0.240659920 0.771654190 0.042965780 C29 C 0.915797880 0.645461450 0.035355330 C30 C 0.956835810 0.584144670 0.020900790 C31 C 0.785669980 0.573294830 0.011655580 C32 C 0.200217220 0.810252670 0.689047060 C33 C 0.132916730 0.834867210 0.824295050 C34 C 0.353069610 0.914374360 0.607717410 C35 C 1.119084790 0.924788700 -0.521383940 C36 C 1.241033610 0.973002300 -0.635457670 C37 C 1.107035240 1.008358290 -0.385491870 H1 H 0.614821570 0.957557540 0.277768690 H2 H 0.342398100 0.769844700 0.419661960 H3 H 0.862707520 0.988460040 -0.048778380 H4 H 0.880635850 0.836906090 -0.289286140 H5 H 0.593975230 0.628222860 0.018849770 H6 H 0.826376430 0.759689390 0.061849880 H7 H 0.414811430 0.693444650 0.029109480 H8 H 0.437458770 0.901287520 0.084066580 H9 H 0.739698690 0.542475820 0.001883460 H10 H 0.967793900 0.672676580 0.044384870 H11 H 0.254091880 0.932443370 0.085353240 H12 H 0.230496040 0.727788720 0.031173140 H13 H 0.092123290 0.805964690 0.046388950 H14 H 0.910911150 0.507990230 -0.000716350 H15 H 1.308006510 1.047449660 -0.630400450 H16 H 1.110257020 1.042604230 -0.341982690 H17 H 1.126178830 0.892834970 -0.577041420 H18 H 0.175381540 0.906262310 0.861632960 H19 H 0.405870870 0.954800560 0.585914520 H20 H 0.138776930 0.769764740 0.723649320 N1 N 0.883163350 0.551443280 0.009588180 N2 N 0.159255660 0.814901750 0.051202410 N3 N 0.221329080 0.888251130 0.767598410 N4 N 1.222735430 1.013086960 -0.551590770 O1 O 0.075843060 0.910091260 0.072888840 O2 O 1.043060980 0.558060430 0.017347250 O3 O 0.014825030 0.816367070 0.974544190 O4 O 1.352883060 0.983167670 -0.788117280 #END data_SH1_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 12.8423 _cell_length_b 27.3042 _cell_length_c 11.3783 _cell_angle_alpha 90.0 _cell_angle_beta 69.882 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.803965940 0.363069810 0.515675650 C2 C 0.911515660 0.349996130 0.538677960 C3 C 1.005437950 0.354725350 0.424194060 C4 C 1.109839350 0.344773210 0.423663100 C5 C 1.125433900 0.329712770 0.536643790 C6 C 1.031296910 0.324874440 0.652226580 C7 C 0.923034790 0.335794750 0.647818810 C8 C 0.846505160 0.375766770 0.375841000 C9 C 0.965631030 0.370508710 0.324485340 C10 C 1.020847720 0.380059510 0.200760880 C11 C 0.960218840 0.395226470 0.122832240 C12 C 0.840311170 0.400597400 0.173867860 C13 C 0.786073130 0.390085580 0.304772600 C14 C 0.718366150 0.321525880 0.549373240 C15 C 0.615956580 0.337966630 0.641931360 C16 C 0.528170190 0.306589220 0.685371420 C17 C 0.538295820 0.257606380 0.638811320 C18 C 0.641110230 0.240802690 0.545643030 C19 C 0.731127230 0.275282250 0.502933410 C20 C 0.739486990 0.404992680 0.598837070 C21 C 0.628890730 0.389075740 0.672223370 C22 C 0.557083940 0.420846770 0.753096870 C23 C 0.591979040 0.469720930 0.764562670 C24 C 0.703163450 0.486000600 0.691002610 C25 C 0.775620100 0.451120840 0.607151040 C26 C 0.736125790 0.533412140 0.702832740 C27 C 0.665204340 0.568635580 0.785773690 C28 C 0.522781360 0.503396880 0.844941370 C29 C 0.650039550 0.193290260 0.501164120 C30 C 0.561381420 0.158457340 0.542550160 C31 C 0.452135600 0.224313330 0.679447280 C32 C 1.047315130 0.310257540 0.761126130 C33 C 1.154404270 0.299230830 0.767335850 C34 C 1.229206730 0.319169020 0.541490320 C35 C 0.782390550 0.415312000 0.097581260 C36 C 0.834914320 0.425933560 -0.032880390 C37 C 1.011826950 0.405372940 -0.002976000 H1 H 1.181752730 0.348044450 0.338916830 H2 H 0.851860050 0.332390420 0.733119100 H3 H 1.110285320 0.376388560 0.159906450 H4 H 0.696687210 0.393889410 0.344464880 H5 H 0.450357010 0.318034970 0.754879770 H6 H 0.808440380 0.263398270 0.433479480 H7 H 0.473578710 0.409796410 0.809270950 H8 H 0.858837900 0.462614430 0.551533120 H9 H 0.372645790 0.233690580 0.748613160 H10 H 0.726191590 0.180417330 0.431810180 H11 H 0.818696750 0.545898760 0.648519140 H12 H 0.438654720 0.494420050 0.903246340 H13 H 0.506577930 0.573559500 0.912970260 H14 H 0.400438940 0.154316420 0.664318280 H15 H 0.991195120 0.426928710 -0.166139020 H16 H 1.100797670 0.402333310 -0.048769940 H17 H 0.693134330 0.419422470 0.134631090 H18 H 1.317752410 0.297426390 0.651772770 H19 H 1.303882740 0.321798140 0.459893210 H20 H 0.977816440 0.306543050 0.847659450 N1 N 0.463975790 0.178458860 0.634019260 N2 N 0.557811930 0.549136860 0.853846570 N3 N 1.241439250 0.305074550 0.649082070 N4 N 0.952713830 0.419580280 -0.074076590 O1 O 0.685103910 0.611170690 0.803908870 O2 O 0.559737690 0.115876110 0.510214910 O3 O 1.178425750 0.286103180 0.857466630 O4 O 0.792641510 0.439098480 -0.108801210 #END data_SH1_01022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.1344 _cell_length_b 29.8003 _cell_length_c 8.5404 _cell_angle_alpha 90.0 _cell_angle_beta 139.3086 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.664916670 0.078274770 0.553194620 C2 C 0.740321120 0.088576080 0.567568880 C3 C 0.802609710 0.124944080 0.733607780 C4 C 0.875197800 0.139595530 0.773618150 C5 C 0.889023830 0.118791820 0.650609170 C6 C 0.826617210 0.082169330 0.483244570 C7 C 0.751218910 0.067982010 0.447430900 C8 C 0.690798420 0.112643000 0.728739860 C9 C 0.772289680 0.139679140 0.832310500 C10 C 0.807416920 0.172535050 0.994278270 C11 C 0.763192720 0.179939820 1.060277860 C12 C 0.681148750 0.152860140 0.956774940 C13 C 0.646886410 0.118682900 0.786964390 C14 C 0.559913550 0.082275460 0.298267980 C15 C 0.509121440 0.040352340 0.225450040 C16 C 0.414140590 0.036522790 0.003413390 C17 C 0.365584210 0.074111960 -0.155614840 C18 C 0.416238690 0.116413560 -0.083549020 C19 C 0.516242610 0.118709150 0.152210820 C20 C 0.668647930 0.029597360 0.618201030 C21 C 0.575704190 0.008095120 0.421352620 C22 C 0.562990220 -0.035591850 0.441360770 C23 C 0.641925540 -0.059771130 0.657407140 C24 C 0.735677700 -0.038350090 0.856280550 C25 C 0.745312310 0.007729240 0.826200230 C26 C 0.811651290 -0.062073280 1.064717770 C27 C 0.803447360 -0.107943750 1.097954100 C28 C 0.633138770 -0.104038390 0.687408950 C29 C 0.368533810 0.152612810 -0.238934290 C30 C 0.269052580 0.150965990 -0.474209970 C31 C 0.269533920 0.072123780 -0.382284890 C32 C 0.840624300 0.062257490 0.365028140 C33 C 0.915251810 0.075916250 0.398332860 C34 C 0.961310310 0.132265270 0.684221970 C35 C 0.638855930 0.160305960 1.021941940 C36 C 0.671936280 0.194155050 1.190593770 C37 C 0.795754810 0.212717160 1.223258080 H1 H 0.922966680 0.166849670 0.897427100 H2 H 0.703982650 0.040715970 0.323285980 H3 H 0.868539390 0.193300090 1.074661950 H4 H 0.585767530 0.098162220 0.707919350 H5 H 0.374364840 0.005405690 -0.055592630 H6 H 0.555185530 0.149984550 0.209033380 H7 H 0.493908170 -0.052510300 0.296127980 H8 H 0.814698520 0.024254150 0.972633890 H9 H 0.226280200 0.041974160 -0.450681090 H10 H 0.405567970 0.184248450 -0.187049190 H11 H 0.881725230 -0.046445660 1.213801190 H12 H 0.565983080 -0.122607790 0.548655730 H13 H 0.701541310 -0.158388100 0.913023030 H14 H 0.155311500 0.106255530 -0.693866960 H15 H 0.777088580 0.243030730 1.401565230 H16 H 0.856415660 0.234424910 1.309074630 H17 H 0.577759350 0.140339820 0.945967810 H18 H 1.025788750 0.122176360 0.591795450 H19 H 1.011084510 0.159263330 0.805484980 H20 H 0.794584780 0.034974840 0.240103710 N1 N 0.225677610 0.108012980 -0.528142530 N2 N 0.708622990 -0.125969560 0.892613280 N3 N 0.972652550 0.112090910 0.566077750 N4 N 0.752770520 0.218941730 1.282062330 O1 O 0.865053700 -0.132091590 1.272620560 O2 O 0.219767310 0.180544490 -0.625784100 O3 O 0.934332950 0.060934320 0.304564540 O4 O 0.640530140 0.203708560 1.261231030 #END data_SH1_01023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.5256 _cell_length_b 15.6615 _cell_length_c 25.6671 _cell_angle_alpha 90.0 _cell_angle_beta 131.0351 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.320340770 0.461571100 0.579212850 C2 C 0.346670190 0.532274800 0.631550120 C3 C 0.348155210 0.613820000 0.606060630 C4 C 0.370066900 0.685816780 0.644775620 C5 C 0.391424290 0.679934430 0.710381250 C6 C 0.390066080 0.598080010 0.736369840 C7 C 0.366542900 0.524151240 0.693594940 C8 C 0.306953730 0.511449630 0.521122270 C9 C 0.323830240 0.601069200 0.538440020 C10 C 0.315684060 0.657310940 0.493604910 C11 C 0.290454320 0.627011850 0.429730370 C12 C 0.273362860 0.536900720 0.411951820 C13 C 0.282872240 0.480275700 0.460956620 C14 C 0.384126430 0.389841460 0.609170680 C15 C 0.347711430 0.308701940 0.602789300 C16 C 0.393990620 0.235932060 0.626350740 C17 C 0.478301710 0.240607010 0.657210770 C18 C 0.515368810 0.322047360 0.663803880 C19 C 0.463984990 0.396827480 0.638178140 C20 C 0.243608420 0.412722740 0.555020060 C21 C 0.261668140 0.322713200 0.569633280 C22 C 0.201635260 0.267253430 0.552230450 C23 C 0.121201130 0.298755330 0.519620130 C24 C 0.102571570 0.389263600 0.504750400 C25 C 0.167956630 0.445028100 0.524104270 C26 C 0.024471000 0.419106580 0.473158750 C27 C -0.041374380 0.364598780 0.453528260 C28 C 0.058134460 0.245523520 0.500908020 C29 C 0.597076240 0.325866080 0.693769320 C30 C 0.649173230 0.252151580 0.719570740 C31 C 0.527980130 0.169012070 0.681918360 C32 C 0.410869650 0.593089040 0.799979880 C33 C 0.434438250 0.665944180 0.843272610 C34 C 0.414074240 0.750705850 0.751712880 C35 C 0.248958680 0.508226410 0.349953250 C36 C 0.239161540 0.563605060 0.300544060 C37 C 0.281215710 0.681074260 0.382445490 H1 H 0.371670070 0.747825080 0.626799450 H2 H 0.365176810 0.462570990 0.712136000 H3 H 0.327985690 0.724933960 0.505390260 H4 H 0.270398420 0.412859010 0.448577270 H5 H 0.368104580 0.174205520 0.622172790 H6 H 0.490576400 0.458119680 0.642660880 H7 H 0.213622010 0.199360550 0.562646300 H8 H 0.155191590 0.512723520 0.513409880 H9 H 0.505482420 0.105793290 0.679123470 H10 H 0.625258800 0.386157880 0.698921280 H11 H 0.009959850 0.486350160 0.461863620 H12 H 0.066535970 0.177276530 0.510029450 H13 H -0.062772050 0.237459280 0.456779240 H14 H 0.643037570 0.122518520 0.728673100 H15 H 0.250791470 0.690868680 0.288418010 H16 H 0.292639750 0.749101400 0.391449110 H17 H 0.236086460 0.441288200 0.336222410 H18 H 0.450382800 0.795472870 0.843146650 H19 H 0.416761500 0.814154010 0.736433930 H20 H 0.410056140 0.532481700 0.819800690 N1 N 0.607100420 0.175286940 0.710709800 N2 N -0.016947820 0.276910150 0.470301310 N3 N 0.433867240 0.743299870 0.813214740 N4 N 0.257388220 0.650815530 0.322744630 O1 O -0.112235220 0.383598200 0.425577040 O2 O 0.721608360 0.247817620 0.746826870 O3 O 0.453919720 0.669228810 0.899937450 O4 O 0.218120410 0.545655400 0.244588210 #END data_SH1_01024 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.1607 _cell_length_b 17.4143 _cell_length_c 38.0998 _cell_angle_alpha 90.0 _cell_angle_beta 37.1548 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181379570 0.515259000 0.564235730 C2 C 0.083965720 0.546760730 0.584249790 C3 C 0.036176050 0.611956770 0.622204440 C4 C -0.052059850 0.648934170 0.645114470 C5 C -0.096575610 0.622787400 0.631340670 C6 C -0.048905020 0.557210010 0.593169980 C7 C 0.043976140 0.520258910 0.570162730 C8 C 0.184106580 0.569425060 0.594814880 C9 C 0.097499910 0.625838220 0.628670810 C10 C 0.085036500 0.679967810 0.659568190 C11 C 0.157952540 0.680404030 0.658168000 C12 C 0.245308810 0.623804170 0.624190290 C13 C 0.254945150 0.568003460 0.592419220 C14 C 0.168245060 0.430524160 0.579914210 C15 C 0.258865580 0.385962380 0.528114660 C16 C 0.263444730 0.308704830 0.532213200 C17 C 0.178351310 0.272434180 0.587853300 C18 C 0.086894240 0.316917630 0.640177740 C19 C 0.085903070 0.398115780 0.633512860 C20 C 0.289195610 0.514328530 0.497956620 C21 C 0.332925920 0.437278130 0.477928850 C22 C 0.429011590 0.423422800 0.420018090 C23 C 0.485713730 0.485402640 0.379562820 C24 C 0.442198160 0.563102160 0.399401250 C25 C 0.340708780 0.574662500 0.460850140 C26 C 0.497758990 0.622715260 0.359855050 C27 C 0.598837820 0.612328090 0.298550380 C28 C 0.583224320 0.474674100 0.320485780 C29 C 0.004915290 0.281226030 0.693851560 C30 C 0.004485770 0.200501190 0.701345090 C31 C 0.178833640 0.194467500 0.594546410 C32 C -0.092658000 0.532350190 0.580114570 C33 C -0.185049890 0.568380200 0.602593520 C34 C -0.185780300 0.658030520 0.653300800 C35 C 0.315484710 0.624740340 0.623128580 C36 C 0.307174250 0.679810660 0.654458730 C37 C 0.149120420 0.733843660 0.688593840 H1 H -0.089458180 0.698037120 0.673732800 H2 H 0.080602750 0.471265550 0.541617940 H3 H 0.020651980 0.722966260 0.685335280 H4 H 0.319605220 0.525347150 0.566841610 H5 H 0.330617690 0.273945910 0.493969050 H6 H 0.018338100 0.432209820 0.672054120 H7 H 0.463585620 0.366077440 0.403864040 H8 H 0.307028800 0.632226690 0.476439630 H9 H 0.243732970 0.156972930 0.557950780 H10 H -0.063510200 0.313808650 0.733064710 H11 H 0.466079540 0.680758940 0.374164380 H12 H 0.621520570 0.418752040 0.301909300 H13 H 0.706175510 0.525651430 0.240214670 H14 H 0.098707370 0.104722210 0.651921730 H15 H 0.211787880 0.772257830 0.708909690 H16 H 0.086489350 0.778054640 0.715015740 H17 H 0.380770400 0.582871740 0.597979670 H18 H -0.291318880 0.658366490 0.655895930 H19 H -0.226388540 0.707226890 0.682043370 H20 H -0.057794230 0.483601370 0.551749890 N1 N 0.097695330 0.161867470 0.647424670 N2 N 0.634801330 0.534036210 0.283414000 N3 N -0.225962210 0.632203810 0.639614520 N4 N 0.218870080 0.732907420 0.686481770 O1 O 0.654746190 0.660266180 0.259834030 O2 O -0.062941020 0.162981150 0.746212800 O3 O -0.230370020 0.551604720 0.594139600 O4 O 0.363994150 0.686159790 0.656767040 #END data_SH1_01025 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5223 _cell_length_b 37.7889 _cell_length_c 14.4263 _cell_angle_alpha 90.0 _cell_angle_beta 88.8803 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174209800 1.158932940 0.066616720 C2 C 0.156704150 1.127328030 0.131291960 C3 C 0.136321780 1.096025260 0.077967090 C4 C 0.118456060 1.064717000 0.122098760 C5 C 0.120052690 1.063151960 0.220948620 C6 C 0.140517170 1.094549090 0.275077170 C7 C 0.158865060 1.126878170 0.225264480 C8 C 0.161644700 1.142334780 -0.029324680 C9 C 0.139353030 1.105213740 -0.020384030 C10 C 0.125236160 1.085258530 -0.097770510 C11 C 0.132649870 1.101287560 -0.187237570 C12 C 0.155062090 1.138634190 -0.196772750 C13 C 0.169273570 1.158494190 -0.113106200 C14 C 0.109284580 1.190197380 0.085934740 C15 C 0.161630240 1.221626510 0.106749130 C16 C 0.117120860 1.252675560 0.126180640 C17 C 0.018851700 1.253845900 0.125764980 C18 C -0.034288820 1.222319300 0.104872010 C19 C 0.015885750 1.190273320 0.084876900 C20 C 0.269216410 1.175868570 0.078587030 C21 C 0.259562060 1.212852240 0.102253270 C22 C 0.336054870 1.233060640 0.116133650 C23 C 0.425299320 1.217430090 0.107131530 C24 C 0.435550860 1.180224570 0.083327420 C25 C 0.352815550 1.160087860 0.069406190 C26 C 0.522302600 1.165347610 0.074792910 C27 C 0.605416000 1.184960020 0.088389610 C28 C 0.505033460 1.236628280 0.120421560 C29 C -0.129436010 1.223741170 0.104647880 C30 C -0.180568100 1.255382500 0.124379920 C31 C -0.029748260 1.284544920 0.144903030 C32 C 0.141877170 1.092745330 0.370781250 C33 C 0.123793170 1.060817700 0.421565260 C34 C 0.102486150 1.032180740 0.269203940 C35 C 0.162082970 1.153896160 -0.283746700 C36 C 0.148178530 1.134562370 -0.367782480 C37 C 0.119069970 1.082356730 -0.267864350 H1 H 0.102959090 1.040829580 0.083644750 H2 H 0.174264260 1.150559000 0.264483180 H3 H 0.108414840 1.057325380 -0.092933340 H4 H 0.186039250 1.186380030 -0.118868580 H5 H 0.154839260 1.276650770 0.142037390 H6 H -0.022593300 1.166498580 0.069148710 H7 H 0.330667500 1.260897600 0.133968970 H8 H 0.359126130 1.132302980 0.051602700 H9 H 0.004229030 1.309245690 0.161173290 H10 H -0.169637320 1.200428630 0.089180870 H11 H 0.530696050 1.137681180 0.057102890 H12 H 0.503846240 1.264477800 0.138322240 H13 H 0.646129780 1.235498360 0.121383740 H14 H -0.157237660 1.307483030 0.158121980 H15 H 0.116418650 1.084051920 -0.409805710 H16 H 0.102130630 1.054428250 -0.267253120 H17 H 0.178730010 1.181670220 -0.291611110 H18 H 0.091498000 1.008675570 0.396996680 H19 H 0.086637550 1.007551800 0.234498340 H20 H 0.157034020 1.115957840 0.411722390 N1 N -0.122204790 1.284881530 0.144015750 N2 N 0.588095450 1.221237630 0.111514970 N3 N 0.104447880 1.031475500 0.362223490 N4 N 0.126492020 1.098118760 -0.351116100 O1 O 0.685138140 1.174722020 0.082757390 O2 O -0.263945740 1.259757590 0.126217220 O3 O 0.123083610 1.056098100 0.505367850 O4 O 0.152530370 1.145144530 -0.447775660 #END data_SH1_01026 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 47.2509 _cell_length_b 9.6538 _cell_length_c 14.7177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137082370 0.404685850 0.664679590 C2 C 0.161876150 0.491041870 0.628420030 C3 C 0.167579690 0.455923080 0.534764320 C4 C 0.188940310 0.520969500 0.489038470 C5 C 0.205534160 0.623538060 0.534295360 C6 C 0.199915800 0.659427640 0.628549350 C7 C 0.177175220 0.587910090 0.673678520 C8 C 0.129239080 0.316511830 0.581732780 C9 C 0.147593770 0.349059280 0.506174120 C10 C 0.144259830 0.282073160 0.425123660 C11 C 0.122582750 0.180037960 0.415637780 C12 C 0.104029960 0.146736550 0.491389990 C13 C 0.108418310 0.220226690 0.575325530 C14 C 0.144759490 0.318178460 0.748535580 C15 C 0.126476640 0.353421750 0.823751870 C16 C 0.129688110 0.288268560 0.905493110 C17 C 0.151161930 0.185446000 0.916031160 C18 C 0.169640200 0.149429640 0.840627230 C19 C 0.165390860 0.221086390 0.755939290 C20 C 0.112457050 0.493048110 0.700033430 C21 C 0.106697380 0.460504200 0.794053470 C22 C 0.085470500 0.527662630 0.839103370 C23 C 0.069076050 0.629897340 0.792786540 C24 C 0.074750680 0.663194510 0.698159750 C25 C 0.097340130 0.589493200 0.653766280 C26 C 0.058748550 0.762393060 0.653942200 C27 C 0.036188770 0.836814480 0.696988190 C28 C 0.047351710 0.701059440 0.835048630 C29 C 0.190368970 0.049690650 0.851554990 C30 C 0.194917790 -0.022706210 0.935300500 C31 C 0.155349070 0.116235650 0.997195650 C32 C 0.216115490 0.758902550 0.671745430 C33 C 0.238830200 0.831160830 0.627959200 C34 C 0.227406210 0.692598230 0.491325050 C35 C 0.083101140 0.047754680 0.481477670 C36 C 0.078414270 -0.026448830 0.398494100 C37 C 0.118261610 0.109076190 0.335199840 H1 H 0.193652530 0.496469930 0.418670310 H2 H 0.172678270 0.613333580 0.743977220 H3 H 0.157767430 0.304623510 0.367336490 H4 H 0.094784320 0.196752120 0.632555910 H5 H 0.116231320 0.312859360 0.963044020 H6 H 0.178974450 0.195591870 0.698957020 H7 H 0.080719830 0.505120000 0.909725400 H8 H 0.101873480 0.612950770 0.583198080 H9 H 0.142563020 0.136488890 1.056861020 H10 H 0.204232060 0.022109670 0.795863680 H11 H 0.062798270 0.787955370 0.583518140 H12 H 0.041671080 0.682880830 0.905381730 H13 H 0.016403680 0.848369950 0.821311910 H14 H 0.178633740 -0.030214440 1.064881490 H15 H 0.094690910 -0.037881850 0.269026940 H16 H 0.131090840 0.127268460 0.275344830 H17 H 0.069179680 0.022193680 0.537432940 H18 H 0.258653520 0.838697240 0.503563620 H19 H 0.233058210 0.672419110 0.421203520 H20 H 0.212109250 0.786388200 0.741882950 N1 N 0.175715140 0.019955810 1.005179940 N2 N 0.032275230 0.796738820 0.789821400 N3 N 0.242672990 0.788627620 0.535566290 N4 N 0.097702450 0.013606720 0.328195570 O1 O 0.020750960 0.925887870 0.665014470 O2 O 0.212418150 -0.111990700 0.952778980 O3 O 0.254445430 0.920246250 0.659019410 O4 O 0.060741940 -0.115321790 0.381936620 #END data_SH1_01027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.2396 _cell_length_b 19.5082 _cell_length_c 15.8184 _cell_angle_alpha 102.3899 _cell_angle_beta 80.4093 _cell_angle_gamma 29.5493 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.680493590 0.082091970 0.645613220 C2 C 0.617953890 0.094711070 0.576151970 C3 C 0.469076630 0.150965880 0.632195450 C4 C 0.392371880 0.170883590 0.584583600 C5 C 0.460144040 0.135820380 0.479405260 C6 C 0.609939010 0.079164270 0.422512280 C7 C 0.685985390 0.060197720 0.476196000 C8 C 0.551442010 0.137139390 0.747293770 C9 C 0.428335130 0.176959720 0.736996640 C10 C 0.301286430 0.229000940 0.818875140 C11 C 0.291027860 0.243733970 0.914374230 C12 C 0.414484460 0.203871190 0.925307720 C13 C 0.545870620 0.149578730 0.836739620 C14 C 0.957506930 -0.129739440 0.557566430 C15 C 1.023240390 -0.108759430 0.562537120 C16 C 1.262233730 -0.279418980 0.490957730 C17 C 1.445955490 -0.477967080 0.411489690 C18 C 1.381157190 -0.500267470 0.406007930 C19 C 1.126835860 -0.315707210 0.483241580 C20 C 0.595055940 0.226275730 0.701426640 C21 C 0.801300610 0.109240160 0.650624140 C22 C 0.766076450 0.207932510 0.687878470 C23 C 0.524857000 0.426788070 0.777050330 C24 C 0.316397910 0.545599270 0.828588680 C25 C 0.363269330 0.434306650 0.786303070 C26 C 0.083543910 0.757498050 0.914886770 C27 C 0.033318770 0.870926120 0.958075500 C28 C 0.478629670 0.534590810 0.818036460 C29 C 1.560510060 -0.693268360 0.328735820 C30 C 1.814504540 -0.878666260 0.251203780 C31 C 1.690545530 -0.655828240 0.337088780 C32 C 0.674565660 0.045530850 0.320666310 C33 C 0.600650480 0.063658920 0.265954160 C34 C 0.387693570 0.153784640 0.427404960 C35 C 0.403377240 0.218582400 1.018145400 C36 C 0.273561390 0.272395440 1.107115230 C37 C 0.165160240 0.295791150 0.999720250 H1 H 0.280422260 0.212975520 0.624969090 H2 H 0.797765290 0.018076360 0.434999070 H3 H 0.207246240 0.259673890 0.813138940 H4 H 0.639065550 0.119299850 0.843456460 H5 H 1.316383680 -0.267817730 0.492985370 H6 H 1.075091930 -0.329355380 0.480366180 H7 H 0.917913740 0.123579850 0.651134190 H8 H 0.210018040 0.520363140 0.823734080 H9 H 1.755159170 -0.653583550 0.335306200 H10 H 1.514228370 -0.711558060 0.323969420 H11 H -0.072860330 0.847378610 0.953821490 H12 H 0.622939760 0.458555620 0.784607780 H13 H 0.217658120 0.818208100 0.931483560 H14 H 2.038221450 -0.970070120 0.209028120 H15 H 0.065957870 0.346734000 1.150717960 H16 H 0.068027070 0.328011480 0.998469520 H17 H 0.494618020 0.189224360 1.027098440 H18 H 0.400268090 0.133391930 0.290960120 H19 H 0.275926670 0.195343460 0.463789020 H20 H 0.785989760 0.003306160 0.277625260 N1 N 1.859494060 -0.840607860 0.263217840 N2 N 0.249829150 0.740508880 0.901998770 N3 N 0.454162240 0.119884520 0.328441360 N4 N 0.158555140 0.308535940 1.088610820 O1 O -0.163138470 1.056570670 1.033373520 O2 O 1.987661270 -1.056079950 0.179817540 O3 O 0.646257430 0.037868230 0.176710730 O4 O 0.251288790 0.289923620 1.192420650 #END data_SH1_01028 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.5751 _cell_length_b 14.9055 _cell_length_c 13.6407 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132141580 0.499945580 0.098990820 C2 C 0.077276240 0.576862160 0.123088600 C3 C -0.000612090 0.547050620 0.113752590 C4 C -0.058963270 0.605245060 0.131977490 C5 C -0.042495990 0.695425510 0.160209440 C6 C 0.035756870 0.725906380 0.169759410 C7 C 0.095161470 0.661981350 0.149749910 C8 C 0.077266920 0.423038060 0.074897280 C9 C -0.000618020 0.452857470 0.084249830 C10 C -0.058975460 0.394670130 0.066025920 C11 C -0.042516010 0.304491320 0.037780260 C12 C 0.035733730 0.274003170 0.028217160 C13 C 0.095144600 0.337919880 0.048224600 C14 C 0.187015440 0.521999610 0.014954080 C15 C 0.264900470 0.513490180 0.047551470 C16 C 0.323256000 0.530192320 -0.016026260 C17 C 0.306794230 0.556015480 -0.114574620 C18 C 0.228544190 0.564710350 -0.147904430 C19 C 0.169135310 0.546376120 -0.078065970 C20 C 0.187008020 0.477901050 0.183041890 C21 C 0.264896100 0.486490300 0.150478540 C22 C 0.323248260 0.469835300 0.214075500 C23 C 0.306781410 0.443980960 0.312611390 C24 C 0.228529860 0.435197440 0.345906320 C25 C 0.169123750 0.453480820 0.276047470 C26 C 0.213208940 0.410128520 0.441496360 C27 C 0.271559080 0.391667840 0.512059050 C28 C 0.363585370 0.426333550 0.380067230 C29 C 0.213226520 0.589753850 -0.243502990 C30 C 0.271579480 0.608279160 -0.314041300 C31 C 0.363600780 0.573709120 -0.182012140 C32 C 0.051078750 0.813388870 0.197135250 C33 C -0.007270220 0.877957120 0.217340880 C34 C -0.099298820 0.757149410 0.179526660 C35 C 0.051048370 0.186522790 0.000825600 C36 C -0.007307620 0.121965140 -0.019385660 C37 C -0.099324800 0.242778110 0.018450920 H1 H -0.117951650 0.584517360 0.125485300 H2 H 0.153861290 0.683518480 0.156504080 H3 H -0.117961840 0.415401210 0.072530730 H4 H 0.153843280 0.316381850 0.041463850 H5 H 0.382242860 0.524282840 0.006638880 H6 H 0.110435490 0.552524820 -0.101610490 H7 H 0.382236270 0.475809930 0.191436360 H8 H 0.110423930 0.447262450 0.299570040 H9 H 0.423427800 0.568886720 -0.163523590 H10 H 0.155187630 0.596413510 -0.269052780 H11 H 0.155169440 0.403397730 0.467022070 H12 H 0.423413390 0.431221440 0.361603200 H13 H 0.388410740 0.389357000 0.521225730 H14 H 0.388431720 0.610713340 -0.323161220 H15 H -0.124160200 0.113615290 -0.022010150 H16 H -0.159151060 0.259693600 0.023748320 H17 H 0.109086140 0.163151170 -0.006505540 H18 H -0.124123230 0.886323720 0.219955770 H19 H -0.159126690 0.740240500 0.174232130 H20 H 0.109118340 0.836756440 0.204459910 N1 N 0.346463160 0.597875150 -0.274258080 N2 N 0.346444270 0.402144580 0.472303700 N3 N -0.082156650 0.841562990 0.205945990 N4 N -0.082189850 0.158365490 -0.007978470 O1 O 0.264884290 0.369196610 0.597773220 O2 O 0.264908570 0.630758190 -0.399750920 O3 O -0.000592980 0.956398780 0.241894410 O4 O -0.000639580 0.043532600 -0.043952860 #END data_SH1_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 13.2266 _cell_length_b 14.2098 _cell_length_c 28.0 _cell_angle_alpha 90.0 _cell_angle_beta 125.769 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133524710 0.962609710 0.304677310 C2 C 0.227080670 1.024513580 0.303534630 C3 C 0.194949620 1.029013400 0.244604850 C4 C 0.266437930 1.080681640 0.233656330 C5 C 0.372769600 1.130027400 0.280695920 C6 C 0.405677950 1.125828120 0.340119870 C7 C 0.327341370 1.070429180 0.349336510 C8 C 0.044551240 0.932243660 0.240111730 C9 C 0.083176150 0.972518710 0.205768070 C10 C 0.016559460 0.954387050 0.146834780 C11 C -0.091136350 0.895568950 0.119512430 C12 C -0.130569570 0.854787030 0.153798840 C13 C -0.057193550 0.876042700 0.215725090 C14 C 0.194581440 0.879505290 0.347495960 C15 C 0.166825390 0.883261430 0.390288490 C16 C 0.212338670 0.815555770 0.432774230 C17 C 0.287254280 0.741307270 0.434581030 C18 C 0.315568730 0.737066960 0.391653950 C19 C 0.265394640 0.810095440 0.347799960 C20 C 0.067902270 1.014198660 0.327574600 C21 C 0.089259070 0.965740780 0.378091370 C22 C 0.038937280 0.999945540 0.405509210 C23 C -0.034642240 1.083634180 0.383972000 C24 C -0.056538340 1.132781960 0.333149950 C25 C -0.001472360 1.093857640 0.305836980 C26 C -0.127928950 1.213784870 0.312653220 C27 C -0.183471720 1.253578960 0.339253530 C28 C -0.087781500 1.121382380 0.410013850 C29 C 0.388205960 0.664851580 0.393793930 C30 C 0.438961300 0.591568090 0.437101670 C31 C 0.335713240 0.670946950 0.476587830 C32 C 0.508860360 1.173874980 0.385361410 C33 C 0.587918390 1.229351680 0.377042110 C34 C 0.448386970 1.183356040 0.272129760 C35 C -0.235019240 0.797924250 0.126903380 C36 C -0.309198540 0.775978340 0.065344570 C37 C -0.162001090 0.874876600 0.060052870 H1 H 0.244299270 1.085198230 0.189788820 H2 H 0.350449110 1.066488480 0.393364870 H3 H 0.043612820 0.983779930 0.120060650 H4 H -0.085191190 0.846245660 0.241994280 H5 H 0.192847770 0.816781090 0.465425050 H6 H 0.285547510 0.808085720 0.315428760 H7 H 0.053587780 0.964867000 0.443528170 H8 H -0.016816410 1.129557420 0.267880920 H9 H 0.319323640 0.668581320 0.510233030 H10 H 0.409822660 0.661040220 0.362049800 H11 H -0.144792930 1.250904270 0.274860650 H12 H -0.076301260 1.089410850 0.448044690 H13 H -0.195125130 1.227380170 0.408176840 H14 H 0.441020490 0.550698880 0.508170300 H15 H -0.314234420 0.804536800 -0.008068710 H16 H -0.139435440 0.902211310 0.031202870 H17 H -0.265166770 0.767220810 0.152020850 H18 H 0.602717550 1.267939780 0.310520270 H19 H 0.430814210 1.190405710 0.229333930 H20 H 0.534168830 1.171219360 0.429749090 N1 N 0.405902370 0.601941690 0.477241640 N2 N -0.156568680 1.200221010 0.388824620 N3 N 0.547849910 1.229043360 0.317196000 N4 N -0.262886770 0.819331980 0.035512140 O1 O -0.247770800 1.324186070 0.325107060 O2 O 0.503824820 0.524802090 0.443259970 O3 O 0.680728880 1.274468070 0.413379890 O4 O -0.402547490 0.727018320 0.037001830 #END data_SH1_01030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 29.6383 _cell_length_b 29.6383 _cell_length_c 29.6383 _cell_angle_alpha 119.0867 _cell_angle_beta 119.0867 _cell_angle_gamma 119.0867 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.933284210 0.713780270 0.129929280 C2 C 1.031946960 0.844667720 0.270159760 C3 C 0.962022740 0.784113230 0.251005820 C4 C 1.031279030 0.881466070 0.363071820 C5 C 1.172750750 1.042914260 0.498783330 C6 C 1.243807890 1.104694880 0.518863660 C7 C 1.166244390 0.997298950 0.397439390 C8 C 0.799564360 0.572032610 0.028664730 C9 C 0.819733230 0.617172880 0.103136030 C10 C 0.713186490 0.508263360 0.032503210 C11 C 0.582222980 0.350069510 -0.114908920 C12 C 0.561159140 0.303779240 -0.190560810 C13 C 0.676683740 0.422937900 -0.111320230 C14 C 0.872003080 0.679770350 0.039582820 C15 C 0.927519010 0.702860320 0.039483700 C16 C 0.886558640 0.678825390 -0.034824170 C17 C 0.788824260 0.630873650 -0.112136710 C18 C 0.732497130 0.607393530 -0.112533860 C19 C 0.779005140 0.634279410 -0.032559130 C20 C 1.029666320 0.758694330 0.181353650 C21 C 1.024066630 0.751193950 0.126299920 C22 C 1.102403100 0.786884400 0.159263880 C23 C 1.189563140 0.831514640 0.248211680 C24 C 1.195730240 0.839318990 0.304008620 C25 C 1.111167080 0.800562140 0.266119940 C26 C 1.280507500 0.882698510 0.390080330 C27 C 1.365401620 0.921692220 0.428946290 C28 C 1.271046900 0.868893560 0.285003890 C29 C 0.637888830 0.560931590 -0.187771540 C30 C 0.590395300 0.533623630 -0.267952750 C31 C 0.743724590 0.604841070 -0.189175730 C32 C 1.380824390 1.261238350 0.650733410 C33 C 1.459690310 1.369874280 0.772786570 C34 C 1.247817210 1.146664500 0.615825310 C35 C 0.433916960 0.150262050 -0.333320080 C36 C 0.317757510 0.030069320 -0.413944840 C37 C 0.470843720 0.235063620 -0.191627840 H1 H 0.981115460 0.838883180 0.351468660 H2 H 1.217548870 1.041295110 0.410425500 H3 H 0.725665110 0.539168520 0.085997940 H4 H 0.662890290 0.390571320 -0.165983350 H5 H 0.926711820 0.695369770 -0.036599820 H6 H 0.738128410 0.617363350 -0.031616770 H7 H 1.100059590 0.782154040 0.119275400 H8 H 1.114417900 0.805717910 0.306736780 H9 H 0.780218930 0.619494640 -0.194782630 H10 H 0.595325370 0.543116740 -0.188773320 H11 H 1.285863010 0.888879980 0.432168080 H12 H 1.272897760 0.866219810 0.248249040 H13 H 1.411451110 0.937720070 0.395316920 H14 H 0.619233130 0.540986250 -0.317068960 H15 H 0.267787300 0.003680400 -0.385589190 H16 H 0.477274910 0.259112480 -0.143839300 H17 H 0.417147300 0.114583640 -0.390622600 H18 H 1.434976050 1.373115090 0.827389240 H19 H 1.203155940 1.110767860 0.610516990 H20 H 1.434679410 1.308410720 0.666824110 N1 N 0.651681770 0.559776120 -0.260937230 N2 N 1.352096910 0.910518190 0.368893300 N3 N 1.380785430 1.297953410 0.742236650 N4 N 0.348819040 0.087165050 -0.330215650 O1 O 1.443686170 0.961301650 0.503627810 O2 O 0.507859920 0.492707030 -0.337882790 O3 O 1.580298590 1.509545830 0.893542450 O4 O 0.201407740 -0.108277550 -0.539442250 #END data_SH1_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 12.9747 _cell_length_b 15.0088 _cell_length_c 24.2605 _cell_angle_alpha 90.0 _cell_angle_beta 80.128 _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 0.866972270 0.057381830 0.305169330 C2 C 0.865704240 0.030401210 0.244314010 C3 C 0.968817290 0.040065780 0.211207550 C4 C 0.985287220 0.019525030 0.155535780 C5 C 0.900179800 -0.011445830 0.130381410 C6 C 0.796184450 -0.021342350 0.163439830 C7 C 0.782949810 0.001174620 0.221910900 C8 C 0.981812070 0.083484640 0.303274950 C9 C 1.039915620 0.072564810 0.247311920 C10 C 1.144231230 0.092175350 0.236250180 C11 C 1.195258400 0.123420620 0.280230160 C12 C 1.137281970 0.134575070 0.336658090 C13 C 1.027551460 0.113006110 0.346125600 C14 C 0.790111400 0.132706390 0.325815370 C15 C 0.717251510 0.104274930 0.374492030 C16 C 0.641659500 0.161394490 0.399734120 C17 C 0.635194210 0.249085460 0.377755000 C18 C 0.708262170 0.278167110 0.328778780 C19 C 0.786431040 0.215459370 0.303729470 C20 C 0.830247530 -0.017082920 0.347266390 C21 C 0.741825660 0.012552570 0.387626090 C22 C 0.696592300 -0.043658440 0.429096250 C23 C 0.737161450 -0.131598270 0.432259580 C24 C 0.826135940 -0.161888440 0.391786340 C25 C 0.870976260 -0.100104740 0.348919930 C26 C 0.864806140 -0.247194790 0.395223950 C27 C 0.821221130 -0.309614550 0.437573530 C28 C 0.694436370 -0.191261600 0.473329250 C29 C 0.701321390 0.363238880 0.307832620 C30 C 0.624072590 0.426561410 0.332185940 C31 C 0.560300090 0.309633580 0.401627020 C32 C 0.714298370 -0.051381430 0.138664500 C33 C 0.725954800 -0.074107090 0.080550290 C34 C 0.912382880 -0.033180070 0.074241660 C35 C 1.187457710 0.164872110 0.378949310 C36 C 1.296580090 0.186673400 0.370330580 C37 C 1.300632270 0.144260970 0.271405480 H1 H 1.061983130 0.026207110 0.129753570 H2 H 0.705941940 -0.005796700 0.247218060 H3 H 1.189634540 0.084542680 0.194576700 H4 H 0.983054820 0.120917800 0.387943830 H5 H 0.585992080 0.141663960 0.436339820 H6 H 0.841584880 0.235975300 0.267172330 H7 H 0.630109270 -0.023016520 0.459920460 H8 H 0.937381110 -0.121530910 0.318377940 H9 H 0.502772680 0.293632190 0.438183390 H10 H 0.755324060 0.385547950 0.271403340 H11 H 0.930995750 -0.270401550 0.365310060 H12 H 0.628074090 -0.174334130 0.505163300 H13 H 0.702398440 -0.316859050 0.505519330 H14 H 0.500923920 0.435616000 0.397818460 H15 H 1.423821710 0.188632620 0.306718110 H16 H 1.349784200 0.137949260 0.230714120 H17 H 1.145029160 0.173407620 0.421092650 H18 H 0.840580270 -0.077918660 0.010529630 H19 H 0.987065480 -0.027823670 0.046515600 H20 H 0.636592190 -0.058986970 0.162892400 N1 N 0.556041700 0.391703080 0.380067390 N2 N 0.734189710 -0.273593940 0.475298010 N3 N 0.830929270 -0.062150090 0.051683660 N4 N 1.346608690 0.173512870 0.313561530 O1 O 0.848579910 -0.386051730 0.444691550 O2 O 0.610520490 0.502887770 0.317434300 O3 O 0.659839650 -0.101104190 0.054298130 O4 O 1.348875660 0.213788550 0.404209300 #END data_SH1_01032 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.1582 _cell_length_b 13.1589 _cell_length_c 41.504 _cell_angle_alpha 90.0 _cell_angle_beta 34.9881 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271835140 0.471977840 0.706037570 C2 C 0.181505000 0.463794090 0.769800850 C3 C 0.122482720 0.543640850 0.789506170 C4 C 0.038172130 0.550477760 0.845292830 C5 C 0.008894050 0.478418800 0.883856720 C6 C 0.067926980 0.397846500 0.864329250 C7 C 0.156085520 0.393957690 0.805151750 C8 C 0.258089200 0.565019420 0.691440380 C9 C 0.169375480 0.605620500 0.741523070 C10 C 0.143003430 0.689033680 0.738023180 C11 C 0.203512370 0.735639150 0.684708960 C12 C 0.292905470 0.695196790 0.634122110 C13 C 0.317428460 0.607207560 0.640068370 C14 C 0.350592390 0.483378080 0.688659090 C15 C 0.414073550 0.402245860 0.650996140 C16 C 0.489621650 0.397839900 0.630312660 C17 C 0.505356510 0.473718850 0.646115730 C18 C 0.441764560 0.555605390 0.684001630 C19 C 0.363223000 0.556810570 0.704625700 C20 C 0.297139740 0.375697760 0.674259870 C21 C 0.381341190 0.336307180 0.642180550 C22 C 0.416446480 0.250425650 0.610605460 C23 C 0.369500690 0.200033820 0.609537790 C24 C 0.284722790 0.239237780 0.641716090 C25 C 0.250614350 0.329952170 0.674292710 C26 C 0.239795760 0.189841700 0.640393690 C27 C 0.272676290 0.099489910 0.608233470 C28 C 0.401903430 0.112868910 0.578335530 C29 C 0.457648640 0.628712220 0.699036540 C30 C 0.535408600 0.628768800 0.678949150 C31 C 0.580670720 0.472992470 0.626446410 C32 C 0.038910540 0.328456760 0.902031330 C33 C -0.048564950 0.331110050 0.961063370 C34 C -0.075700010 0.481746010 0.940747210 C35 C 0.350981510 0.740905440 0.582695820 C36 C 0.327779280 0.828502940 0.575950340 C37 C 0.180364930 0.820175400 0.678719030 H1 H -0.007448760 0.609732950 0.861158970 H2 H 0.201026260 0.334386740 0.789827620 H3 H 0.076737490 0.721000600 0.775009690 H4 H 0.383824660 0.575996460 0.602799520 H5 H 0.538341130 0.337687730 0.601963880 H6 H 0.315052220 0.617300540 0.732925460 H7 H 0.479572710 0.219297650 0.586137240 H8 H 0.187484920 0.360296380 0.698550210 H9 H 0.631518140 0.414870000 0.598074820 H10 H 0.410747820 0.689982140 0.727204520 H11 H 0.176650800 0.218386430 0.664190250 H12 H 0.464495570 0.078412860 0.553137520 H13 H 0.380542280 0.003213010 0.555147370 H14 H 0.649108920 0.544229040 0.627403630 H15 H 0.221124310 0.924368860 0.624043870 H16 H 0.115207370 0.855311560 0.714137430 H17 H 0.417662250 0.711408930 0.544789120 H18 H -0.163544840 0.415974960 1.017673280 H19 H -0.124019060 0.539136610 0.958934940 H20 H 0.082314970 0.268194170 0.887935330 N1 N 0.593762070 0.545357950 0.642010390 N2 N 0.356316510 0.067028880 0.578115960 N3 N -0.101464150 0.412964250 0.976070620 N4 N 0.238639280 0.862456910 0.628040190 O1 O 0.239086450 0.049731740 0.603887300 O2 O 0.556337410 0.688840840 0.689277990 O3 O -0.081281950 0.274346830 0.998032710 O4 O 0.373154490 0.874952310 0.533006470 #END data_SH1_01033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 26.8445 _cell_length_b 48.0645 _cell_length_c 13.1669 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.688531370 0.524211530 0.617447650 C2 C 0.656403870 0.522608590 0.521304670 C3 C 0.656653160 0.494643760 0.481055140 C4 C 0.630276930 0.488575970 0.395146030 C5 C 0.602561080 0.509989970 0.345577140 C6 C 0.602133830 0.538183520 0.385649920 C7 C 0.630525240 0.543495780 0.476354150 C8 C 0.707151520 0.494177880 0.627794120 C9 C 0.687724880 0.477234240 0.546265720 C10 C 0.699738160 0.449656070 0.540930830 C11 C 0.731511840 0.437735440 0.616234010 C12 C 0.751204490 0.454660690 0.698510170 C13 C 0.737436010 0.483601570 0.700697560 C14 C 0.730777920 0.545590790 0.609805590 C15 C 0.726585530 0.565897430 0.690260880 C16 C 0.760616170 0.586930370 0.697630850 C17 C 0.800221150 0.588695960 0.625525630 C18 C 0.804679220 0.568331240 0.544349990 C19 C 0.767872640 0.546582550 0.539912910 C20 C 0.659780050 0.534472140 0.710878590 C21 C 0.683109990 0.559089740 0.752149350 C22 C 0.663422750 0.571712450 0.835986330 C23 C 0.619777430 0.560447770 0.882369680 C24 C 0.596094180 0.535676550 0.841256610 C25 C 0.618299260 0.523161380 0.752841880 C26 C 0.553831830 0.524939460 0.886754110 C27 C 0.531198170 0.537105040 0.974760590 C28 C 0.598266120 0.572372730 0.967300600 C29 C 0.843180090 0.570230500 0.474917730 C30 C 0.880150980 0.591722470 0.478102410 C31 C 0.835695360 0.609533580 0.629380800 C32 C 0.575172240 0.558768870 0.337049230 C33 C 0.546701050 0.553879900 0.246722840 C34 C 0.575217280 0.505021070 0.258429730 C35 C 0.781942960 0.442908550 0.771053560 C36 C 0.796054130 0.414153370 0.770133400 C37 C 0.744879300 0.409952170 0.614550540 H1 H 0.629855960 0.467738840 0.363381990 H2 H 0.630639720 0.564399170 0.507335460 H3 H 0.685635600 0.436481320 0.480468570 H4 H 0.751770860 0.496544300 0.761492370 H5 H 0.758294590 0.602444410 0.757344290 H6 H 0.770599430 0.531211040 0.479888160 H7 H 0.680237230 0.590222710 0.868458480 H8 H 0.601149280 0.504673490 0.721136020 H9 H 0.835242840 0.625564420 0.687246520 H10 H 0.846837970 0.555179280 0.414216120 H11 H 0.535914630 0.506511970 0.856758360 H12 H 0.613418900 0.590850680 1.002933100 H13 H 0.541687960 0.570205210 1.071546780 H14 H 0.898374330 0.626022210 0.563935260 H15 H 0.784434000 0.378921610 0.684559760 H16 H 0.731937880 0.395830320 0.556068660 H17 H 0.796799510 0.455321810 0.832602700 H18 H 0.529564790 0.521737320 0.149576490 H19 H 0.573432510 0.484647630 0.223366050 H20 H 0.574602980 0.579820260 0.366245990 N1 N 0.872555810 0.610686810 0.560540140 N2 N 0.557196250 0.561332670 1.009358370 N3 N 0.549489830 0.525563970 0.213378700 N4 N 0.774829150 0.399291750 0.686393480 O1 O 0.494169890 0.529515070 1.021073060 O2 O 0.915533480 0.595466280 0.421352170 O3 O 0.521653700 0.570302010 0.197627250 O4 O 0.822748410 0.401580700 0.829649150 #END data_SH1_01034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 33.5848 _cell_length_b 33.5848 _cell_length_c 16.7758 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.419482030 0.071910630 0.238535980 C2 C 0.463979870 0.067635290 0.219848420 C3 C 0.478413960 0.102727620 0.179264440 C4 C 0.517460040 0.105170970 0.156996850 C5 C 0.543813500 0.072912360 0.174044980 C6 C 0.529498330 0.037499280 0.214875540 C7 C 0.488108320 0.036398610 0.237079430 C8 C 0.410050190 0.113188270 0.204288850 C9 C 0.445391760 0.130622390 0.169741450 C10 C 0.443637030 0.167531510 0.135710760 C11 C 0.406761420 0.188685310 0.134535910 C12 C 0.371068660 0.171326120 0.169190920 C13 C 0.374493610 0.132364160 0.204300980 C14 C 0.393968400 0.038618110 0.202385560 C15 C 0.372192910 0.018076710 0.264240540 C16 C 0.347514990 -0.012795050 0.245012690 C17 C 0.343403680 -0.024573870 0.163642620 C18 C 0.365224230 -0.004036080 0.101066620 C19 C 0.390836530 0.028289090 0.124450250 C20 C 0.409938300 0.068196390 0.327632200 C21 C 0.381972910 0.036187520 0.340933870 C22 C 0.369379340 0.027691330 0.416467350 C23 C 0.384000130 0.050582840 0.481948160 C24 C 0.412150460 0.082843750 0.469016580 C25 C 0.424481640 0.090598220 0.388310440 C26 C 0.426129010 0.104826430 0.532853570 C27 C 0.414204250 0.097549500 0.613573890 C28 C 0.372273720 0.043281210 0.559607820 C29 C 0.361025880 -0.015679810 0.022447180 C30 C 0.335686680 -0.047774470 -0.001968200 C31 C 0.318847750 -0.055595600 0.140794030 C32 C 0.555269930 0.006424830 0.231090570 C33 C 0.596547250 0.006978580 0.209457080 C34 C 0.583600010 0.073787250 0.152871620 C35 C 0.335506430 0.192067680 0.167742910 C36 C 0.331519190 0.230863450 0.133074720 C37 C 0.403275560 0.226116220 0.100895130 H1 H 0.529040050 0.131200100 0.126446990 H2 H 0.476905760 0.010227870 0.267577930 H3 H 0.469753840 0.181284100 0.109360300 H4 H 0.348185270 0.118947240 0.230428840 H5 H 0.330832340 -0.028709630 0.290351260 H6 H 0.407346460 0.043949380 0.078593840 H7 H 0.348392140 0.003805430 0.428048290 H8 H 0.445457140 0.114546270 0.377528250 H9 H 0.301497330 -0.072525560 0.183426760 H10 H 0.377129650 -0.000590310 -0.024582780 H11 H 0.447087700 0.128900020 0.523880930 H12 H 0.351417300 0.019843890 0.574703980 H13 H 0.377768150 0.059728930 0.676760040 H14 H 0.297497670 -0.088795800 0.047598440 H15 H 0.365925240 0.272738450 0.075856680 H16 H 0.428320830 0.241280790 0.073745110 H17 H 0.308767070 0.179416960 0.193369420 H18 H 0.636814830 0.043903930 0.153930880 H19 H 0.596787390 0.098968760 0.122303890 H20 H 0.544919570 -0.020065580 0.261453560 N1 N 0.315550000 -0.066036390 0.063794630 N2 N 0.386515290 0.065287530 0.620067830 N3 N 0.607714870 0.043008180 0.169657930 N4 N 0.368207500 0.245335660 0.100636200 O1 O 0.424484130 0.114876760 0.674221810 O2 O 0.329673930 -0.060603640 -0.069051550 O3 O 0.621912770 -0.018502810 0.220595060 O4 O 0.301890110 0.251840550 0.128363420 #END data_SH1_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 17.6758 _cell_length_b 20.8043 _cell_length_c 19.2127 _cell_angle_alpha 90.0 _cell_angle_beta 106.5968 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208409140 0.647435390 0.202711700 C2 C 0.170355290 0.607970880 0.251198220 C3 C 0.162841370 0.541507150 0.228442700 C4 C 0.130264020 0.497763130 0.264449330 C5 C 0.103777380 0.518115850 0.324515320 C6 C 0.111151860 0.584929990 0.347729000 C7 C 0.145889700 0.629111180 0.307995090 C8 C 0.221818180 0.596411730 0.149843310 C9 C 0.194358540 0.534428080 0.166382830 C10 C 0.200725260 0.481937920 0.125712760 C11 C 0.234596390 0.488737300 0.066956090 C12 C 0.262361040 0.550971630 0.049989890 C13 C 0.254306910 0.604761860 0.094470300 C14 C 0.156997500 0.703727630 0.164664030 C15 C 0.199185070 0.763670240 0.183409760 C16 C 0.164062330 0.820146370 0.155306520 C17 C 0.085646980 0.819520150 0.107438480 C18 C 0.042825560 0.759372100 0.088324240 C19 C 0.082454140 0.701205750 0.119388530 C20 C 0.284467360 0.681631640 0.245161180 C21 C 0.277238280 0.750140480 0.232703120 C22 C 0.338555290 0.789901510 0.265507470 C23 C 0.409585100 0.763373580 0.312036460 C24 C 0.417288590 0.694468650 0.324829230 C25 C 0.350993790 0.654659930 0.288977120 C26 C 0.486335080 0.669274130 0.369999210 C27 C 0.552922640 0.708120410 0.406149600 C28 C 0.473470310 0.801353030 0.346636300 C29 C -0.033092810 0.759301010 0.041911900 C30 C -0.073493190 0.816689430 0.010473720 C31 C 0.047260470 0.875223990 0.077414880 C32 C 0.085303950 0.604136770 0.405964960 C33 C 0.050584620 0.560874880 0.446161650 C34 C 0.070358560 0.475915000 0.362901330 C35 C 0.295077680 0.557028770 -0.007029330 C36 C 0.303581250 0.504060540 -0.051891680 C37 C 0.242490030 0.437259420 0.024024270 H1 H 0.123953720 0.447566160 0.248433760 H2 H 0.151869580 0.679130130 0.324537500 H3 H 0.180549790 0.434855070 0.137019510 H4 H 0.274685840 0.651547190 0.082618460 H5 H 0.194477050 0.865810710 0.168537180 H6 H 0.051432500 0.655894600 0.105752230 H7 H 0.334614050 0.841520440 0.257041110 H8 H 0.355676020 0.603161230 0.297872450 H9 H 0.074701070 0.922129060 0.088674900 H10 H -0.065478770 0.714796720 0.027334570 H11 H 0.492677750 0.618058080 0.379886400 H12 H 0.472879400 0.853116850 0.340207060 H13 H 0.586064170 0.803278640 0.415256890 H14 H -0.054191620 0.914245690 0.010798840 H15 H 0.280129740 0.407080850 -0.062071680 H16 H 0.223395070 0.389198750 0.032776090 H17 H 0.315924160 0.603131030 -0.020113300 H18 H 0.021541610 0.465149920 0.446997470 H19 H 0.062582890 0.425312440 0.349369170 H20 H 0.090521320 0.653749080 0.423685260 N1 N -0.026525180 0.873211850 0.032536340 N2 N 0.539564760 0.775098370 0.390127490 N3 N 0.045949220 0.496391760 0.419190970 N4 N 0.274589700 0.445047790 -0.030900150 O1 O 0.616417620 0.691353860 0.446938930 O2 O -0.139986310 0.822451850 -0.030842910 O3 O 0.025826550 0.572273570 0.498100970 O4 O 0.331322790 0.503668440 -0.103301230 #END data_SH1_01036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.7638 _cell_length_b 15.2115 _cell_length_c 35.2686 _cell_angle_alpha 90.0 _cell_angle_beta 36.1786 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.260814760 0.743232250 0.314956900 C2 C 0.315526200 0.711205250 0.249509810 C3 C 0.381489410 0.776903760 0.200818110 C4 C 0.437683630 0.761726900 0.138724680 C5 C 0.430790120 0.680767980 0.122340320 C6 C 0.364565490 0.614335940 0.171090540 C7 C 0.306969270 0.633523730 0.235791650 C8 C 0.302577860 0.834228370 0.298436500 C9 C 0.373565110 0.852232500 0.230776530 C10 C 0.419969750 0.930126600 0.205698750 C11 C 0.397908440 0.993396310 0.246678200 C12 C 0.326543530 0.975731530 0.314823570 C13 C 0.279688220 0.892695590 0.338867770 C14 C 0.157304020 0.745884200 0.366620520 C15 C 0.110269150 0.691530410 0.420638750 C16 C 0.017151590 0.684475180 0.472298640 C17 C -0.033187540 0.731039820 0.472536040 C18 C 0.013687260 0.785874170 0.418339990 C19 C 0.111847270 0.791094010 0.365095000 C20 C 0.267860260 0.681589180 0.345252640 C21 C 0.177966720 0.652157660 0.407553550 C22 C 0.168492830 0.596451010 0.443046280 C23 C 0.247775340 0.567609490 0.418225070 C24 C 0.338469810 0.596957970 0.355560320 C25 C 0.344753500 0.655635490 0.320079930 C26 C 0.414806080 0.568619560 0.331966150 C27 C 0.409912790 0.510235690 0.366566490 C28 C 0.242198170 0.511246160 0.452065900 C29 C -0.035716980 0.830699150 0.419058510 C30 C -0.133409840 0.826309820 0.471601870 C31 C -0.127479560 0.726306820 0.523534990 C32 C 0.358444840 0.536156170 0.154711040 C33 C 0.415163860 0.515889620 0.090594810 C34 C 0.485912030 0.661943730 0.060283190 C35 C 0.305721380 1.037453720 0.354087840 C36 C 0.351593460 1.120436990 0.331036000 C37 C 0.442654170 1.073278320 0.223878890 H1 H 0.487795660 0.810004560 0.101259970 H2 H 0.257184370 0.584749230 0.272781700 H3 H 0.473577390 0.945242630 0.155045260 H4 H 0.226263560 0.878381230 0.389563680 H5 H -0.019801510 0.644080820 0.513465710 H6 H 0.147968700 0.831665130 0.324251910 H7 H 0.101742720 0.573387430 0.489972360 H8 H 0.411832640 0.678213780 0.273259900 H9 H -0.167917190 0.687064060 0.565862590 H10 H -0.001493700 0.871691680 0.378967810 H11 H 0.482620670 0.590068470 0.285381360 H12 H 0.177454570 0.486128610 0.499086540 H13 H 0.313206230 0.443870890 0.452653330 H14 H -0.242137910 0.766972940 0.560026710 H15 H 0.453610370 1.189918940 0.246417160 H16 H 0.496671210 1.091903770 0.173814230 H17 H 0.252725840 1.024958710 0.404872630 H18 H 0.518590610 0.572001860 0.000657470 H19 H 0.537084520 0.707617840 0.020976410 H20 H 0.309392650 0.486274260 0.190626290 N1 N -0.173079110 0.770826090 0.522467560 N2 N 0.317928920 0.485168760 0.427538430 N3 N 0.477935770 0.585237290 0.046238580 N4 N 0.420490850 1.131568250 0.263526640 O1 O 0.472152160 0.481024250 0.350683500 O2 O -0.183914980 0.862686180 0.477514130 O3 O 0.415887560 0.449580440 0.070632750 O4 O 0.339128260 1.179575820 0.360965910 #END data_SH1_01037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 25.2528 _cell_length_b 25.4144 _cell_length_c 13.5544 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366528560 0.604137230 0.591276900 C2 C 0.311741880 0.627176940 0.614052590 C3 C 0.276394020 0.619014450 0.531642590 C4 C 0.225334520 0.636579460 0.536372400 C5 C 0.207209600 0.662974000 0.623023010 C6 C 0.242560230 0.671328820 0.706258500 C7 C 0.295967670 0.652066680 0.697586210 C8 C 0.358689460 0.581950480 0.487067950 C9 C 0.305140390 0.591317720 0.453888210 C10 C 0.289598700 0.574660160 0.362550370 C11 C 0.326515790 0.548016230 0.300328890 C12 C 0.380477370 0.538449960 0.333226720 C13 C 0.394873910 0.556788210 0.430069210 C14 C 0.411247430 0.644825320 0.597731990 C15 C 0.450481710 0.628292400 0.668854700 C16 C 0.493919740 0.658951410 0.686247540 C17 C 0.500255320 0.707275990 0.633819330 C18 C 0.460931200 0.724167260 0.562122700 C19 C 0.415890790 0.690457980 0.546508190 C20 C 0.384427140 0.562596710 0.666278010 C21 C 0.434057810 0.577941890 0.710830620 C22 C 0.457203170 0.546390140 0.780091770 C23 C 0.432087110 0.498312750 0.808055280 C24 C 0.382132850 0.482611550 0.763529790 C25 C 0.359388480 0.517228800 0.690923360 C26 C 0.358137720 0.435971560 0.791150460 C27 C 0.380165500 0.401021210 0.863265000 C28 C 0.453728650 0.464893510 0.877754140 C29 C 0.467450430 0.771037540 0.511742890 C30 C 0.511998170 0.805100450 0.526293150 C31 C 0.543430210 0.739826480 0.648474850 C32 C 0.224607610 0.696943130 0.789825710 C33 C 0.171607400 0.716388250 0.799809260 C34 C 0.155959290 0.681569820 0.631807620 C35 C 0.415915580 0.512604980 0.272388140 C36 C 0.402317300 0.494071240 0.175797670 C37 C 0.312934220 0.530310320 0.207229370 H1 H 0.197999560 0.630941990 0.475485980 H2 H 0.322889030 0.657941190 0.758931500 H3 H 0.249608240 0.581208940 0.335893420 H4 H 0.434947200 0.550005590 0.455844740 H5 H 0.523955770 0.647421460 0.739290880 H6 H 0.386156860 0.702419410 0.493324740 H7 H 0.494467910 0.557022400 0.814658380 H8 H 0.322150070 0.506157190 0.656923210 H9 H 0.574614040 0.730329640 0.700432770 H10 H 0.438417130 0.783968560 0.458222340 H11 H 0.320953470 0.423920320 0.758465740 H12 H 0.490804620 0.473480340 0.914652430 H13 H 0.445361840 0.395669750 0.953783490 H14 H 0.580124590 0.808673080 0.609320330 H15 H 0.338186420 0.492525540 0.082180130 H16 H 0.273631810 0.535748360 0.176792500 H17 H 0.456170500 0.505286840 0.296161940 H18 H 0.102373290 0.719756560 0.719991680 H19 H 0.126979370 0.677061150 0.573451230 H20 H 0.250594160 0.703362060 0.852190280 N1 N 0.548375540 0.785071620 0.598113060 N2 N 0.429229820 0.419908270 0.902656350 N3 N 0.139981070 0.706265820 0.714195270 N4 N 0.348474550 0.505352790 0.150274670 O1 O 0.362678240 0.359148260 0.893278870 O2 O 0.521866930 0.847078390 0.486382700 O3 O 0.151479130 0.739407600 0.869503850 O4 O 0.430061880 0.470957380 0.116005050 #END data_SH1_01038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5841 _cell_length_b 24.5439 _cell_length_c 13.0698 _cell_angle_alpha 90.0 _cell_angle_beta 124.5839 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080590630 0.116192670 0.197176200 C2 C 0.151785610 0.168230060 0.268272650 C3 C 0.087878920 0.193182740 0.319710340 C4 C 0.135568990 0.240218990 0.386909060 C5 C 0.248611810 0.264466860 0.405878640 C6 C 0.313450730 0.239582990 0.354393590 C7 C 0.259355880 0.190048440 0.284327040 C8 C -0.030786440 0.114098260 0.213507550 C9 C -0.023910990 0.160034240 0.286183110 C10 C -0.114340470 0.166112080 0.311960030 C11 C -0.215335700 0.126883430 0.266744630 C12 C -0.222872310 0.080546310 0.193539210 C13 C -0.125268500 0.076007740 0.168950490 C14 C 0.035124420 0.117197190 0.060669480 C15 C 0.089122800 0.071696250 0.034617300 C16 C 0.060908760 0.064799480 -0.082072340 C17 C -0.022041370 0.102736530 -0.177774280 C18 C -0.076750750 0.148627170 -0.152240110 C19 C -0.044028460 0.154072600 -0.027798230 C20 C 0.166273920 0.065249020 0.246275590 C21 C 0.169434110 0.039887610 0.148271440 C22 C 0.240454880 -0.006310820 0.172009070 C23 C 0.311304570 -0.029273260 0.293929090 C24 C 0.308580040 -0.003973520 0.393030560 C25 C 0.232274760 0.044633930 0.363218150 C26 C 0.377561900 -0.026541770 0.510785070 C27 C 0.454035980 -0.074883140 0.542215950 C28 C 0.384786620 -0.075951540 0.323161170 C29 C -0.156985270 0.185129460 -0.245596430 C30 C -0.190633880 0.180383960 -0.369969820 C31 C -0.053852800 0.097728850 -0.297492090 C32 C 0.422860970 0.263404790 0.373302940 C33 C 0.478100430 0.312686400 0.442751610 C34 C 0.301044430 0.312043300 0.473085780 C35 C -0.321075390 0.042786590 0.150206270 C36 C -0.419056600 0.046620150 0.173723050 C37 C -0.309383530 0.131015810 0.290031490 H1 H 0.089363990 0.259768090 0.426522600 H2 H 0.306424340 0.170913830 0.245240900 H3 H -0.111330180 0.200249360 0.366343670 H4 H -0.129345060 0.041718020 0.114505270 H5 H 0.100230530 0.030966020 -0.104036640 H6 H -0.083923810 0.188050740 -0.007033530 H7 H 0.244426490 -0.026143110 0.100019480 H8 H 0.229087590 0.064057070 0.435953500 H9 H -0.017489680 0.064800340 -0.324737490 H10 H -0.198216360 0.219420340 -0.227572590 H11 H 0.376190960 -0.008032800 0.585206330 H12 H 0.392331080 -0.097452930 0.255112600 H13 H 0.504069350 -0.130853740 0.459250100 H14 H -0.154914380 0.130043240 -0.473128430 H15 H -0.471774740 0.096860090 0.263829590 H16 H -0.311221600 0.164194870 0.343712230 H17 H -0.327566160 0.008151510 0.095639150 H18 H 0.445224620 0.368809180 0.538813300 H19 H 0.259065660 0.333318160 0.514729280 H20 H 0.471857080 0.245215440 0.335391230 N1 N -0.132136130 0.134024020 -0.385696610 N2 N 0.450485240 -0.096654880 0.438662710 N3 N 0.407483990 0.333955700 0.489457740 N4 N -0.403277780 0.093507140 0.246341970 O1 O 0.518484730 -0.098330890 0.642177870 O2 O -0.259959340 0.209907330 -0.459294960 O3 O 0.573624310 0.337258380 0.465339560 O4 O -0.509698390 0.015981570 0.140488700 #END data_SH1_01039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4616 _cell_length_b 20.3307 _cell_length_c 32.5113 _cell_angle_alpha 90.0 _cell_angle_beta 75.6259 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163638700 0.881304590 0.614869640 C2 C 0.066710810 0.849509440 0.616311210 C3 C 0.072939890 0.778888450 0.619806080 C4 C -0.005713740 0.740744230 0.621581950 C5 C -0.093811680 0.771050630 0.619961560 C6 C -0.100620190 0.842099670 0.616446610 C7 C -0.015709240 0.880075500 0.614691770 C8 C 0.225874030 0.821300760 0.617913200 C9 C 0.170399010 0.761615510 0.620789890 C10 C 0.212160990 0.702130700 0.623782830 C11 C 0.310670380 0.699367460 0.624051740 C12 C 0.366953180 0.759235150 0.621166690 C13 C 0.319601310 0.820650520 0.618066320 C14 C 0.202283870 0.922741290 0.574871730 C15 C 0.218595740 0.989634090 0.586327700 C16 C 0.253139830 1.035073450 0.555376760 C17 C 0.272953110 1.016058380 0.511779840 C18 C 0.256717510 0.948820270 0.500010680 C19 C 0.220243820 0.902834220 0.533815910 C20 C 0.159660800 0.931671730 0.650387520 C21 C 0.192492870 0.995103250 0.632568620 C22 C 0.194782410 1.047302410 0.658751530 C23 C 0.164595890 1.038765730 0.703693320 C24 C 0.131465490 0.975068690 0.721856050 C25 C 0.130443380 0.921652730 0.692905010 C26 C 0.102376980 0.967335940 0.765425820 C27 C 0.102880390 1.019907090 0.794735190 C28 C 0.165400010 1.089878020 0.731670340 C29 C 0.276149500 0.930918230 0.457693040 C30 C 0.312460350 0.975984900 0.423615510 C31 C 0.308005030 1.059993510 0.479161110 C32 C -0.186283210 0.870952270 0.614896640 C33 C -0.271523470 0.833976910 0.616599410 C34 C -0.175621470 0.734847440 0.621631890 C35 C 0.462304390 0.756009770 0.621457880 C36 C 0.510654300 0.695359050 0.624520560 C37 C 0.356570520 0.640531650 0.627017790 H1 H -0.002909790 0.687598780 0.624209030 H2 H -0.019446000 0.933128730 0.612071520 H3 H 0.172062900 0.656588430 0.625981650 H4 H 0.360444970 0.865803880 0.615886380 H5 H 0.266002680 1.085628430 0.563143660 H6 H 0.207687170 0.852473940 0.525641020 H7 H 0.219134530 1.095449400 0.646165110 H8 H 0.105968910 0.873791930 0.705878220 H9 H 0.322200050 1.111027900 0.485018500 H10 H 0.264323550 0.881001890 0.448592370 H11 H 0.077591690 0.920136040 0.779270130 H12 H 0.188951360 1.138951000 0.720924120 H13 H 0.137403110 1.118158860 0.794065030 H14 H 0.351666430 1.073256810 0.414737190 H15 H 0.482367890 0.596076800 0.629379250 H16 H 0.320160920 0.593586140 0.629285680 H17 H 0.504834480 0.800274480 0.619325710 H18 H -0.317108110 0.737759150 0.621285020 H19 H -0.177034890 0.681699980 0.624254040 H20 H -0.192121190 0.923788500 0.612283090 N1 N 0.326009870 1.040747600 0.438423760 N2 N 0.136586490 1.080444340 0.773807820 N3 N -0.257536110 0.764660610 0.620041530 N4 N 0.449322210 0.639391510 0.627203090 O1 O 0.079022650 1.018883070 0.833513810 O2 O 0.332091190 0.965846500 0.385383050 O3 O -0.350568630 0.853941480 0.615501000 O4 O 0.593915730 0.686558330 0.625066690 #END data_SH1_01040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7589 _cell_length_b 12.6945 _cell_length_c 23.7034 _cell_angle_alpha 90.0 _cell_angle_beta 107.7207 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194974250 0.893485490 0.242610040 C2 C 0.258882860 0.800750990 0.237890290 C3 C 0.324843390 0.832606110 0.206871970 C4 C 0.388600840 0.761749850 0.197717760 C5 C 0.389587470 0.656354320 0.218939640 C6 C 0.323415460 0.623726890 0.250198150 C7 C 0.257680140 0.701367070 0.258704640 C8 C 0.231483250 0.981685770 0.210975000 C9 C 0.308070180 0.943400250 0.190394260 C10 C 0.351104710 1.009437360 0.160883170 C11 C 0.319980120 1.116188350 0.150562520 C12 C 0.242939560 1.155275550 0.171146540 C13 C 0.199954420 1.082542780 0.202002760 C14 C 0.088615500 0.870572030 0.214930510 C15 C 0.039126670 0.883494810 0.258522800 C16 C -0.056749060 0.866833670 0.243161430 C17 C -0.107528370 0.836678380 0.183928980 C18 C -0.058194700 0.823529070 0.139816030 C19 C 0.042827570 0.842009540 0.158244990 C20 C 0.200926870 0.920911230 0.306654710 C21 C 0.107899280 0.914315510 0.314689370 C22 C 0.096995700 0.935731920 0.368727010 C23 C 0.177898230 0.964566570 0.417043180 C24 C 0.271747260 0.971369140 0.409287320 C25 C 0.279431900 0.948050920 0.351483300 C26 C 0.349632680 0.999354050 0.456375630 C27 C 0.343384320 1.022830900 0.514213910 C28 C 0.170988950 0.987051380 0.472673780 C29 C -0.108049890 0.794311140 0.082572340 C30 C -0.208573760 0.775568790 0.063411670 C31 C -0.204565000 0.818822250 0.165948030 C32 C 0.324962290 0.521457680 0.270562610 C33 C 0.389842740 0.443104470 0.262515440 C34 C 0.452548140 0.581410470 0.210908550 C35 C 0.213349060 1.258805250 0.160923450 C36 C 0.255252780 1.332335430 0.130302910 C37 C 0.360968830 1.186436620 0.120947180 H1 H 0.438884590 0.783699200 0.174549190 H2 H 0.207810200 0.678453660 0.281923800 H3 H 0.408779290 0.982620960 0.144973290 H4 H 0.142397250 1.110296520 0.217674450 H5 H -0.095581420 0.876009770 0.275072600 H6 H 0.080809480 0.832571930 0.125949090 H7 H 0.027893170 0.931342130 0.375915690 H8 H 0.348861330 0.952731210 0.344872150 H9 H -0.246956380 0.826792330 0.195858310 H10 H -0.072012080 0.784317990 0.049401040 H11 H 0.419795860 1.004646080 0.451076420 H12 H 0.103907060 0.983936470 0.482419180 H13 H 0.242583730 1.030282440 0.557929850 H14 H -0.321591210 0.777605480 0.097148480 H15 H 0.360682620 1.337340260 0.090123810 H16 H 0.418724120 1.164073770 0.104084900 H17 H 0.156072620 1.288688480 0.176057600 H18 H 0.498253000 0.428446610 0.225262050 H19 H 0.504281330 0.598833360 0.188130690 H20 H 0.276020640 0.496364040 0.293881650 N1 N -0.250514930 0.790530880 0.109930940 N2 N 0.248299240 1.013956750 0.517328980 N3 N 0.451885800 0.482826060 0.231341860 N4 N 0.330260020 1.286432890 0.111864480 O1 O 0.406759710 1.048206670 0.558777410 O2 O -0.259734710 0.749633720 0.014429220 O3 O 0.397695390 0.351113130 0.278439660 O4 O 0.235179530 1.424866320 0.118792580 #END data_SH1_01041 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.1297 _cell_length_b 12.7461 _cell_length_c 18.0396 _cell_angle_alpha 90.0 _cell_angle_beta 73.8557 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245922720 0.505827700 0.208153220 C2 C 0.301718680 0.598099450 0.213113470 C3 C 0.385687510 0.570147500 0.178340150 C4 C 0.445837270 0.641281260 0.176518260 C5 C 0.425213700 0.743088740 0.209112870 C6 C 0.340833460 0.771779990 0.244205760 C7 C 0.279757420 0.694017300 0.244646440 C8 C 0.306995570 0.422209500 0.166839020 C9 C 0.388918590 0.462446780 0.150000120 C10 C 0.453059180 0.400511530 0.113160400 C11 C 0.438617790 0.296103970 0.091483090 C12 C 0.356329230 0.255072630 0.108242290 C13 C 0.290871310 0.323469070 0.147161230 C14 C 0.192392250 0.470022310 0.287126060 C15 C 0.107542930 0.476143960 0.289369150 C16 C 0.049109430 0.447745580 0.354703440 C17 C 0.072397010 0.412084220 0.420522310 C18 C 0.157677940 0.405710510 0.418684860 C19 C 0.216867390 0.436547740 0.348477810 C20 C 0.182582640 0.533008660 0.165532410 C21 C 0.101535860 0.514716360 0.214914110 C22 C 0.035677950 0.533980370 0.188255510 C23 C 0.047459430 0.572197610 0.111519920 C24 C 0.128850600 0.590790450 0.061487460 C25 C 0.196196890 0.569249310 0.092319560 C26 C 0.139583560 0.627825520 -0.012731410 C27 C 0.073320640 0.649720540 -0.044418930 C28 C -0.016975390 0.593048480 0.081566720 C29 C 0.179574870 0.371058920 0.482746130 C30 C 0.121550690 0.340049670 0.553113240 C31 C 0.015838860 0.382341450 0.488125240 C32 C 0.321522770 0.870585920 0.275615810 C33 C 0.381452950 0.948997580 0.275721550 C34 C 0.483594520 0.818127950 0.208873610 C35 C 0.343014090 0.153846180 0.086992230 C36 C 0.407370750 0.084631880 0.048231750 C37 C 0.501229880 0.230014570 0.054096300 H1 H 0.509367420 0.622226570 0.150740000 H2 H 0.216506330 0.714025500 0.270567590 H3 H 0.515167120 0.428868120 0.099848870 H4 H 0.229097590 0.294210480 0.160136590 H5 H -0.015033830 0.451628180 0.357867690 H6 H 0.280756180 0.432321100 0.346048930 H7 H -0.025820410 0.520884900 0.224191490 H8 H 0.257336920 0.582641760 0.055834150 H9 H -0.048955070 0.384584620 0.494584850 H10 H 0.242877140 0.366014450 0.481979400 H11 H 0.199903190 0.641929010 -0.050440700 H12 H -0.079612320 0.581459530 0.114765010 H13 H -0.051659020 0.644042280 -0.012292200 H14 H -0.002360730 0.327469210 0.598442710 H15 H 0.532101010 0.084281360 0.007013000 H16 H 0.564363660 0.254066870 0.039365930 H17 H 0.282006740 0.122545540 0.099194650 H18 H 0.505611160 0.967762980 0.239529710 H19 H 0.547887850 0.803506800 0.183965190 H20 H 0.258912320 0.892737270 0.301870610 N1 N 0.039478120 0.349091480 0.549159390 N2 N -0.004108120 0.628970350 0.009170820 N3 N 0.462450040 0.913284450 0.239960620 N4 N 0.485871080 0.132153300 0.034371450 O1 O 0.075422490 0.682380370 -0.108626140 O2 O 0.133661110 0.308451100 0.612900250 O3 O 0.371657400 1.038152810 0.301542160 O4 O 0.402954750 -0.005574190 0.026844880 #END data_SH1_01042 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 28.7151 _cell_length_b 12.6669 _cell_length_c 24.7555 _cell_angle_alpha 90.0 _cell_angle_beta 152.7917 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841949450 0.373872500 0.236968820 C2 C 0.762285730 0.460751690 0.146009630 C3 C 0.691483910 0.430007260 0.031150820 C4 C 0.613946890 0.496238070 -0.063161750 C5 C 0.603408900 0.595716010 -0.047483590 C6 C 0.674378070 0.627190860 0.067857270 C7 C 0.754731730 0.554575020 0.164350050 C8 C 0.809077810 0.290244970 0.161786910 C9 C 0.720131930 0.325597460 0.040809740 C10 C 0.677990050 0.262822460 -0.041567970 C11 C 0.722301320 0.162376060 -0.007393390 C12 C 0.811825410 0.126271710 0.114204980 C13 C 0.853311910 0.195368270 0.197592400 C14 C 0.951707270 0.412156090 0.342073320 C15 C 1.010821520 0.394429000 0.451440900 C16 C 1.111126080 0.422914860 0.556453130 C17 C 1.156973770 0.470151070 0.557364450 C18 C 1.097952060 0.488228870 0.447636380 C19 C 0.992581430 0.456813940 0.339388090 C20 C 0.844713200 0.332355640 0.298000580 C21 C 0.945304510 0.345567940 0.424453550 C22 C 0.964659250 0.313685890 0.496123750 C23 C 0.885056530 0.267388350 0.445364370 C24 C 0.783627100 0.253836750 0.318169400 C25 C 0.767178620 0.288706020 0.246545320 C26 C 0.707073250 0.208918500 0.269916870 C27 C 0.721990190 0.173754810 0.339757640 C28 C 0.900365620 0.233743220 0.513678770 C29 C 1.143096020 0.534024140 0.449506690 C30 C 1.247828580 0.565811200 0.556339700 C31 C 1.258148730 0.500490590 0.661043820 C32 C 0.663493560 0.723713940 0.082081200 C33 C 0.584030230 0.797012490 -0.012878030 C34 C 0.526394640 0.665815590 -0.139810790 C35 C 0.854135960 0.028848720 0.146367030 C36 C 0.813928200 -0.040988950 0.064643230 C37 C 0.682820770 0.095647190 -0.087064350 H1 H 0.559763370 0.475004690 -0.150339170 H2 H 0.808367530 0.576712720 0.251005270 H3 H 0.611188960 0.287542750 -0.133000740 H4 H 0.920065560 0.169762550 0.288673270 H5 H 1.157183780 0.410454670 0.639813730 H6 H 0.947377000 0.469693010 0.256692440 H7 H 1.039554070 0.322732220 0.591361880 H8 H 0.692018190 0.279217840 0.151512120 H9 H 1.307727160 0.489978370 0.746771350 H10 H 1.099847110 0.547818130 0.368337570 H11 H 0.631313690 0.198475070 0.175358040 H12 H 0.973463560 0.240792580 0.609094020 H13 H 0.835970810 0.166060230 0.514259390 H14 H 1.373454130 0.566737220 0.735636850 H15 H 0.696649170 -0.046790930 -0.111405100 H16 H 0.616327330 0.116164940 -0.179373720 H17 H 0.920767100 0.001229380 0.236634480 H18 H 0.461663180 0.809739520 -0.190643720 H19 H 0.470187540 0.648839760 -0.228651510 H20 H 0.715897390 0.747900600 0.167549770 N1 N 1.299292310 0.544750390 0.659279950 N2 N 0.824079800 0.190471020 0.463549670 N3 N 0.518307220 0.758882300 -0.122517300 N4 N 0.726063850 0.001570730 -0.052461690 O1 O 0.660587690 0.133277570 0.307183530 O2 O 1.295542120 0.606690970 0.568707870 O3 O 0.567025260 0.883767850 -0.010816080 O4 O 0.844626130 -0.128125650 0.082788760 #END data_SH1_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 8.4417 _cell_length_b 44.4061 _cell_length_c 13.8498 _cell_angle_alpha 90.0 _cell_angle_beta 67.98 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262036510 0.156816750 0.201946920 C2 C 0.141994430 0.181476120 0.191817780 C3 C 0.236540350 0.203264530 0.114099440 C4 C 0.153879210 0.227246590 0.092573910 C5 C -0.025978290 0.230618900 0.147236020 C6 C -0.121979790 0.208778290 0.225556890 C7 C -0.028913460 0.183916820 0.245332120 C8 C 0.435210330 0.166851470 0.121720370 C9 C 0.416084140 0.194308380 0.071171390 C10 C 0.555257760 0.207223670 -0.003395920 C11 C 0.719175400 0.193443920 -0.030937030 C12 C 0.739400400 0.165808240 0.019608220 C13 C 0.588804040 0.153106290 0.097660460 C14 C 0.260936450 0.153875720 0.312531800 C15 C 0.213256640 0.123670840 0.351321700 C16 C 0.204239040 0.116124080 0.448862110 C17 C 0.242153710 0.138217670 0.511978320 C18 C 0.290243650 0.168662580 0.473453530 C19 C 0.297855110 0.175470540 0.370180380 C20 C 0.209959870 0.125063610 0.181718630 C21 C 0.182035710 0.106028420 0.271221810 C22 C 0.134435460 0.076682860 0.269796210 C23 C 0.112530460 0.064996780 0.179554290 C24 C 0.140412700 0.084021150 0.089181020 C25 C 0.190446770 0.114771380 0.094602500 C26 C 0.118825080 0.072479520 0.002183260 C27 C 0.069076690 0.041943490 -0.004650680 C28 C 0.064476230 0.035481910 0.173863850 C29 C 0.326719190 0.189888010 0.535212520 C30 C 0.319818920 0.183534860 0.638165660 C31 C 0.235092360 0.131819360 0.611233400 C32 C -0.296131770 0.212257630 0.278053180 C33 C -0.390931420 0.236847270 0.259443480 C34 C -0.116107030 0.254448890 0.128601750 C35 C 0.898722450 0.152645840 -0.007651290 C36 C 1.050031900 0.164953760 -0.085125160 C37 C 0.864320400 0.205534440 -0.105835290 H1 H 0.221957760 0.243924030 0.034557920 H2 H -0.098401380 0.167406440 0.303474230 H3 H 0.544302530 0.227841770 -0.042524800 H4 H 0.601439090 0.132502820 0.136186670 H5 H 0.168734290 0.093595540 0.479817000 H6 H 0.333473300 0.198060250 0.340151690 H7 H 0.112673480 0.061920010 0.336007080 H8 H 0.211821260 0.129290010 0.027933690 H9 H 0.200461940 0.109739990 0.646124720 H10 H 0.362650810 0.212610440 0.507278750 H11 H 0.139250310 0.086447830 -0.065492220 H12 H 0.041026700 0.019738970 0.237522830 H13 H 0.009544610 0.003443300 0.084491190 H14 H 0.265920750 0.148162060 0.741504800 H15 H 1.122549130 0.201102920 -0.185139900 H16 H 0.861053960 0.226056860 -0.147386940 H17 H 0.915169690 0.132076410 0.029492770 H18 H -0.350279670 0.274585870 0.167043800 H19 H -0.054902030 0.271754700 0.071633760 H20 H -0.368786800 0.196130430 0.336487500 N1 N 0.271428990 0.153045720 0.668886180 N2 N 0.044787100 0.025090620 0.087977240 N3 N -0.285294520 0.257060250 0.181195490 N4 N 1.016912400 0.192088150 -0.130198800 O1 O 0.046285600 0.029362350 -0.076839470 O2 O 0.349057240 0.200335590 0.699368020 O3 O -0.543670900 0.242198440 0.300696270 O4 O 1.196302790 0.155386680 -0.115375360 #END data_SH1_01044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.4278 _cell_length_b 14.4087 _cell_length_c 14.9337 _cell_angle_alpha 110.921 _cell_angle_beta 82.8637 _cell_angle_gamma 94.2095 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413301980 0.846328520 0.249248160 C2 C 0.504364790 0.852284210 0.294476460 C3 C 0.484348090 0.865193860 0.395363310 C4 C 0.555838540 0.872292300 0.449697200 C5 C 0.650151840 0.866892630 0.406239710 C6 C 0.670832190 0.853901390 0.304739650 C7 C 0.593027050 0.846814520 0.250656780 C8 C 0.339157160 0.857218150 0.335078470 C9 C 0.383185840 0.868208450 0.420223970 C10 C 0.329684400 0.879027780 0.505272480 C11 C 0.230296620 0.879386480 0.509409550 C12 C 0.185493250 0.868362620 0.424005150 C13 C 0.244983310 0.857208990 0.336189950 C14 C 0.408560250 0.925904540 0.204001860 C15 C 0.395165520 0.879825420 0.103106680 C16 C 0.389000810 0.937447780 0.048759840 C17 C 0.395851720 1.043160380 0.092219330 C18 C 0.409328240 1.090060640 0.193728430 C19 C 0.415389640 1.026046980 0.247819850 C20 C 0.401148380 0.749894050 0.163426950 C21 C 0.390630390 0.772047900 0.078260190 C22 C 0.378865220 0.696503020 -0.006789500 C23 C 0.377053640 0.595849180 -0.010913650 C24 C 0.387593020 0.572984430 0.074510980 C25 C 0.399782190 0.655244230 0.162333800 C26 C 0.385747430 0.475242790 0.069727300 C27 C 0.373697290 0.392410100 -0.017005600 C28 C 0.365376930 0.516506650 -0.095049530 C29 C 0.415866980 1.192507180 0.235110300 C30 C 0.410006640 1.257417800 0.182447640 C31 C 0.390074620 1.105056490 0.040658010 C32 C 0.762421940 0.848774660 0.263365170 C33 C 0.840754050 0.855684100 0.316019150 C34 C 0.725191460 0.873653280 0.457796930 C35 C 0.089181920 0.868802030 0.428794900 C36 C 0.028840290 0.879817240 0.515520280 C37 C 0.172769570 0.890081920 0.593539160 H1 H 0.542665580 0.882011190 0.525615590 H2 H 0.607115660 0.837105790 0.174867020 H3 H 0.361040250 0.887408700 0.570245980 H4 H 0.212804420 0.848901160 0.271773890 H5 H 0.378949940 0.904668730 -0.027166350 H6 H 0.425443600 1.059705120 0.323614040 H7 H 0.370810560 0.711163320 -0.071778330 H8 H 0.407741470 0.639611320 0.226767230 H9 H 0.380069800 1.076519570 -0.035261650 H10 H 0.425892330 1.228159500 0.310601950 H11 H 0.393529810 0.457414570 0.132886210 H12 H 0.357017350 0.526668420 -0.162051110 H13 H 0.355383910 0.364898260 -0.158789970 H14 H 0.392446830 1.249040140 0.045086890 H15 H 0.037874400 0.898032250 0.657281950 H16 H 0.200154190 0.898725860 0.660526030 H17 H 0.055136450 0.860650520 0.365650850 H18 H 0.867742380 0.873360910 0.453369570 H19 H 0.716249560 0.883377330 0.533709850 H20 H 0.778577520 0.839111500 0.187881740 N1 N 0.396748030 1.204272300 0.083403590 N2 N 0.363959800 0.422556190 -0.096849670 N3 N 0.813205780 0.868340690 0.415056890 N4 N 0.079472830 0.890142450 0.595345130 O1 O 0.370961840 0.303684430 -0.029731950 O2 O 0.414807130 1.348189980 0.211109940 O3 O 0.923967930 0.852164540 0.287351640 O4 O -0.056423590 0.881303870 0.528251980 #END data_SH1_01045 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.8627 _cell_length_b 13.5449 _cell_length_c 26.3903 _cell_angle_alpha 90.0 _cell_angle_beta 149.8033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208077260 0.696422090 0.672175420 C2 C 0.170362460 0.602471030 0.607681890 C3 C 0.135111010 0.558946650 0.605436530 C4 C 0.098110940 0.474284170 0.552021970 C5 C 0.094538180 0.429261730 0.498622070 C6 C 0.129882430 0.472648930 0.500533440 C7 C 0.168160160 0.561868820 0.557909170 C8 C 0.190598840 0.701892860 0.706515240 C9 C 0.147498520 0.619829300 0.665949830 C10 C 0.125802450 0.610393550 0.687300130 C11 C 0.145942950 0.681955960 0.749757820 C12 C 0.189315310 0.764745510 0.790854110 C13 C 0.210793880 0.771322980 0.766122850 C14 C 0.285223360 0.692831100 0.759926180 C15 C 0.305176470 0.774142980 0.753115560 C16 C 0.372011690 0.784990590 0.824123550 C17 C 0.421835360 0.715657380 0.904841160 C18 C 0.402130200 0.633639500 0.912187240 C19 C 0.331074390 0.625497770 0.835471750 C20 C 0.186114750 0.788486320 0.614554320 C21 C 0.244488450 0.832714100 0.664097250 C22 C 0.236339910 0.915930110 0.625115330 C23 C 0.169961200 0.958734670 0.535374560 C24 C 0.110973240 0.914631980 0.485099880 C25 C 0.122283020 0.827013520 0.529212790 C26 C 0.046908330 0.956674310 0.398217270 C27 C 0.034652840 1.043836360 0.353203050 C28 C 0.158759810 1.042883400 0.492623140 C29 C 0.450789800 0.566911860 0.990670020 C30 C 0.521727550 0.573798310 1.067698140 C31 C 0.490166270 0.723075630 0.978769020 C32 C 0.126094880 0.428442950 0.448562750 C33 C 0.088266530 0.339656360 0.391068860 C34 C 0.057860140 0.343561220 0.443377920 C35 C 0.208519950 0.833643950 0.851255200 C36 C 0.187657990 0.828330110 0.876690950 C37 C 0.125490130 0.676047520 0.773799770 H1 H 0.071170660 0.440124960 0.549133940 H2 H 0.194843970 0.595275280 0.560189840 H3 H 0.093402900 0.549440810 0.657766240 H4 H 0.243156720 0.832564200 0.796099160 H5 H 0.388316180 0.845418200 0.820713300 H6 H 0.315433160 0.564794650 0.839718470 H7 H 0.279356400 0.950576570 0.660887120 H8 H 0.078890010 0.793111320 0.492760230 H9 H 0.509355400 0.781810220 0.979204630 H10 H 0.436662540 0.505611910 0.996837740 H11 H 0.002667020 0.924434470 0.360209230 H12 H 0.199737520 1.080576620 0.525011910 H13 H 0.088020660 1.143190100 0.377343160 H14 H 0.585874870 0.662785380 1.107671510 H15 H 0.129993320 0.739514870 0.849963710 H16 H 0.093177210 0.616879550 0.746498280 H17 H 0.240789340 0.895539030 0.882224210 H18 H 0.028400660 0.240036400 0.353598560 H19 H 0.029994410 0.306257280 0.437804360 H20 H 0.152207500 0.460132840 0.449488790 N1 N 0.535933950 0.656787130 1.053851600 N2 N 0.095756770 1.081549570 0.408140810 N3 N 0.055389030 0.302808310 0.393874410 N4 N 0.145205970 0.744430970 0.832728760 O1 O -0.019240520 1.087223790 0.277234410 O2 O 0.568906760 0.519647000 1.139993570 O3 O 0.081315200 0.294328440 0.342522780 O4 O 0.201329360 0.884405330 0.928913040 #END data_SH1_01046 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.4436 _cell_length_b 14.3395 _cell_length_c 16.7395 _cell_angle_alpha 90.0 _cell_angle_beta 114.7563 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395380510 1.212020350 0.052720990 C2 C 0.368679590 1.128646090 0.058079580 C3 C 0.363821660 1.130995630 0.139704330 C4 C 0.341040420 1.062823770 0.157978810 C5 C 0.322133540 0.989483390 0.096067410 C6 C 0.326886490 0.986664000 0.013776340 C7 C 0.351187340 1.060133640 -0.002341370 C8 C 0.405250040 1.262221610 0.139997690 C9 C 0.386212500 1.212791610 0.189863010 C10 C 0.391095240 1.245685400 0.270109000 C11 C 0.415056860 1.328971360 0.304230530 C12 C 0.434309770 1.379092040 0.254413880 C13 C 0.428231050 1.341538080 0.170233550 C14 C 0.435590770 1.183484670 0.040981170 C15 C 0.435196240 1.224481350 -0.038199950 C16 C 0.468197840 1.207965880 -0.061304900 C17 C 0.502963550 1.150117440 -0.006837650 C18 C 0.503579970 1.108623680 0.072955530 C19 C 0.468046880 1.128171740 0.094369140 C20 C 0.371992070 1.273716630 -0.028191140 C21 C 0.396251790 1.279730800 -0.080558420 C22 C 0.381134320 1.331477880 -0.156003690 C23 C 0.341327510 1.379400980 -0.182655110 C24 C 0.316735510 1.373671910 -0.130281210 C25 C 0.334062190 1.318258610 -0.051363670 C26 C 0.278217620 1.420347890 -0.156692330 C27 C 0.260461890 1.475812870 -0.235010820 C28 C 0.324510380 1.432732580 -0.258389030 C29 C 0.537405690 1.052710060 0.125245070 C30 C 0.573040820 1.032460050 0.105008100 C31 C 0.537190340 1.131082060 -0.027038570 C32 C 0.308449820 0.915317210 -0.045725930 C33 C 0.284160120 0.841606490 -0.030839100 C34 C 0.298756080 0.918710720 0.111162240 C35 C 0.457450720 1.459691250 0.288060510 C36 C 0.463844820 1.498119760 0.371693160 C37 C 0.421015700 1.365394750 0.385047090 H1 H 0.336921940 1.062996390 0.218812470 H2 H 0.355065730 1.059173300 -0.063366720 H3 H 0.377116740 1.209858900 0.308860170 H4 H 0.442358550 1.377977460 0.132156550 H5 H 0.468663880 1.237924850 -0.120442560 H6 H 0.467956640 1.097819300 0.153623220 H7 H 0.398742000 1.337118180 -0.196496170 H8 H 0.316165770 1.313191130 -0.011473610 H9 H 0.539366420 1.159061120 -0.085163310 H10 H 0.538177180 1.021495380 0.184772150 H11 H 0.259663110 1.416542750 -0.118188980 H12 H 0.340666230 1.440859800 -0.301312160 H13 H 0.274902470 1.515958470 -0.337462970 H14 H 0.594406170 1.062839400 0.010101140 H15 H 0.447914130 1.470053100 0.474788910 H16 H 0.407820470 1.332624400 0.426545170 H17 H 0.471911170 1.497524320 0.251515750 H18 H 0.264254060 0.799024100 0.063354470 H19 H 0.293600410 0.915313810 0.170670450 H20 H 0.311792960 0.912566970 -0.107167120 N1 N 0.569468240 1.076416170 0.025406750 N2 N 0.286982220 1.477058030 -0.281883410 N3 N 0.281326160 0.850580450 0.051754940 N4 N 0.443705990 1.443880400 0.415522930 O1 O 0.227005780 1.519793800 -0.264658830 O2 O 0.604447650 0.984439610 0.145917100 O3 O 0.266543150 0.775500940 -0.078234680 O4 O 0.483512840 1.568245890 0.407826400 #END data_SH1_01047 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.8127 _cell_length_b 19.8484 _cell_length_c 26.1193 _cell_angle_alpha 90.0 _cell_angle_beta 69.5019 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150422250 0.531351270 0.125023250 C2 C 0.234355160 0.515227000 0.072161810 C3 C 0.225190940 0.447511990 0.054274780 C4 C 0.292664780 0.422747680 0.007765550 C5 C 0.372036470 0.464106410 -0.022934890 C6 C 0.381731430 0.532310510 -0.005183670 C7 C 0.308716350 0.556015960 0.044085460 C8 C 0.092360150 0.465615730 0.135409470 C9 C 0.138239380 0.417134800 0.093001310 C10 C 0.098277610 0.354839450 0.094340190 C11 C 0.011151450 0.338039360 0.137788590 C12 C -0.035430790 0.386576430 0.180613320 C13 C 0.009574760 0.451501680 0.177330690 C14 C 0.183225590 0.551485950 0.172454460 C15 C 0.147175190 0.617664510 0.192423370 C16 C 0.168040930 0.645464080 0.234819970 C17 C 0.225514340 0.608783650 0.259177890 C18 C 0.262042520 0.542150020 0.239297950 C19 C 0.238028770 0.515116710 0.194539060 C20 C 0.091761570 0.593086510 0.120054810 C21 C 0.091171490 0.643139140 0.160335980 C22 C 0.042843080 0.702416990 0.163085820 C23 C -0.006897940 0.714522640 0.125997910 C24 C -0.006622630 0.664379420 0.085348700 C25 C 0.045347000 0.602762100 0.084147130 C26 C -0.055018030 0.676613590 0.049618930 C27 C -0.107114360 0.737619060 0.050190290 C28 C -0.056941110 0.773605270 0.126939880 C29 C 0.317635320 0.507051910 0.263180820 C30 C 0.342286280 0.533125990 0.307747050 C31 C 0.248824090 0.634467580 0.302184320 C32 C 0.458885570 0.571941430 -0.035213830 C33 C 0.532247140 0.549229220 -0.084336810 C34 C 0.442407220 0.441631180 -0.070290970 C35 C -0.119798630 0.369795190 0.222505720 C36 C -0.165643610 0.305449230 0.226461320 C37 C -0.032429850 0.275762010 0.141176950 H1 H 0.287432340 0.372060230 -0.006541320 H2 H 0.314761660 0.606751750 0.057944580 H3 H 0.131313530 0.317525470 0.062983270 H4 H -0.024137370 0.488339880 0.208909270 H5 H 0.141843120 0.695085290 0.250572830 H6 H 0.264646030 0.465493910 0.179168960 H7 H 0.041295870 0.740824670 0.192961970 H8 H 0.046333450 0.564785350 0.054110580 H9 H 0.224692230 0.683679730 0.319566770 H10 H 0.345172700 0.457422350 0.248695970 H11 H -0.055263930 0.639628220 0.019209740 H12 H -0.060949480 0.813674980 0.155837150 H13 H -0.139546260 0.827077630 0.092528850 H14 H 0.319751890 0.618046700 0.355801390 H15 H -0.145809980 0.215585030 0.184674410 H16 H -0.002714870 0.236587380 0.111068590 H17 H -0.155048750 0.405550310 0.254580920 H18 H 0.567511400 0.464756030 -0.132998440 H19 H 0.440897460 0.391549340 -0.086493510 H20 H 0.466777010 0.622774080 -0.022361720 N1 N 0.303023580 0.598842170 0.324317130 N2 N -0.103082510 0.783651550 0.091551040 N3 N 0.516298030 0.481631880 -0.098356640 N4 N -0.114395080 0.261328270 0.182511960 O1 O -0.152166640 0.753860000 0.020883300 O2 O 0.390490400 0.506932680 0.331885040 O3 O 0.603090050 0.579499140 -0.113998920 O4 O -0.239618640 0.285132410 0.261290940 #END data_SH1_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 24.2742 _cell_length_b 9.8498 _cell_length_c 27.9202 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942737480 0.815097110 0.890661130 C2 C 0.925020630 0.711223440 0.852747870 C3 C 0.882210690 0.767322400 0.822731840 C4 C 0.860365800 0.691421700 0.786455840 C5 C 0.880064870 0.556726900 0.778442650 C6 C 0.923144240 0.499590050 0.808506990 C7 C 0.944793220 0.583715730 0.846235860 C8 C 0.905473520 0.936487680 0.879089390 C9 C 0.870243820 0.905262280 0.838859470 C10 C 0.833615140 0.999795580 0.822509460 C11 C 0.830407620 1.129226520 0.845374180 C12 C 0.865734720 1.161372850 0.885883460 C13 C 0.903614440 1.058279730 0.901731030 C14 C 0.936138990 0.763239500 0.942137840 C15 C 0.988385340 0.767445320 0.966884310 C16 C 0.991830960 0.725496520 1.013421440 C17 C 0.943604500 0.677651770 1.037351120 C18 C 0.890878140 0.673138840 1.012673520 C19 C 0.889444580 0.718449850 0.963669040 C20 C 1.004324460 0.849412140 0.888662100 C21 C 1.030138180 0.820207130 0.934138750 C22 C 1.085173850 0.843444390 0.940216820 C23 C 1.116897190 0.896594540 0.901445510 C24 C 1.091198130 0.926236180 0.855572380 C25 C 1.033094100 0.899978760 0.851012070 C26 C 1.122300550 0.977674170 0.818254090 C27 C 1.180161030 1.004450080 0.822113860 C28 C 1.172722620 0.922027400 0.905596560 C29 C 0.844421560 0.626632240 1.036181080 C30 C 0.845042180 0.581119920 1.084931560 C31 C 0.944708230 0.634003420 1.084419100 C32 C 0.941922260 0.369027860 0.800443050 C33 C 0.920881700 0.283790990 0.763081800 C34 C 0.859438700 0.475408690 0.742264820 C35 C 0.862299970 1.287036080 0.907766880 C36 C 0.824866110 1.390898960 0.892505750 C37 C 0.794106600 1.228675700 0.830326620 H1 H 0.828178420 0.731198750 0.763406880 H2 H 0.976942250 0.542800410 0.869013270 H3 H 0.806699290 0.978860360 0.792357840 H4 H 0.930282360 1.080442240 0.931892180 H5 H 1.030579580 0.727638080 1.032806560 H6 H 0.850483050 0.715798840 0.944692550 H7 H 1.105544180 0.822362670 0.974014840 H8 H 1.013226570 0.921485340 0.817063750 H9 H 0.982183440 0.633882590 1.105512290 H10 H 0.804977670 0.622870370 1.018141530 H11 H 1.103576460 1.000082500 0.783965410 H12 H 1.195207560 0.902938950 0.938444590 H13 H 1.242425370 0.990342140 0.871881220 H14 H 0.899888370 0.557716050 1.140520020 H15 H 0.765255750 1.421791750 0.841248610 H16 H 0.766280310 1.213460830 0.800453840 H17 H 0.888405450 1.311989800 0.937942700 H18 H 0.863395770 0.290204290 0.708960640 H19 H 0.827316390 0.509727680 0.718182840 H20 H 0.973971850 0.325537150 0.822610240 N1 N 0.898699890 0.589503100 1.106039330 N2 N 1.201552610 0.972036730 0.868524370 N3 N 0.878740870 0.349050480 0.735545630 N4 N 0.791974050 1.349555790 0.852505050 O1 O 1.211588970 1.049433920 0.791835500 O2 O 0.806929540 0.538256760 1.109190170 O3 O 0.934184060 0.167850490 0.752664960 O4 O 0.818244540 1.504692390 0.908944120 #END data_SH1_01049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.5173 _cell_length_b 27.3467 _cell_length_c 12.5172 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722858280 0.625043030 0.972802580 C2 C 0.649310810 0.583214840 0.937405440 C3 C 0.579379990 0.599426060 0.852678260 C4 C 0.507010630 0.567781220 0.809181770 C5 C 0.500978350 0.518745390 0.847910450 C6 C 0.571107840 0.502169030 0.933162790 C7 C 0.645951360 0.536927370 0.976276930 C8 C 0.687454780 0.666866330 0.899245960 C9 C 0.602741450 0.650647640 0.829306860 C10 C 0.559240180 0.682289400 0.756932100 C11 C 0.597952390 0.731328020 0.750904270 C12 C 0.683193100 0.747910650 0.821040370 C13 C 0.726311720 0.713156250 0.895889410 C14 C 0.712725690 0.637387870 1.091892860 C15 C 0.815091700 0.632578200 1.144179790 C16 C 0.824137700 0.641909650 1.251005380 C17 C 0.732043760 0.656404540 1.310409380 C18 C 0.628755320 0.661324910 1.258320110 C19 C 0.623472130 0.651068730 1.145640260 C20 C 0.841945840 0.612689590 0.962662610 C21 C 0.894217110 0.617452850 1.065048530 C22 C 1.001029450 0.608094120 1.074104620 C23 C 1.060437890 0.593617040 0.982001560 C24 C 1.008369270 0.588747370 0.878691290 C25 C 0.895702900 0.599032840 0.873396280 C26 C 1.066644930 0.574697340 0.789996350 C27 C 1.178800710 0.564305080 0.793705160 C28 C 1.168670880 0.583682130 0.986562920 C29 C 0.540067680 0.675389010 1.316589680 C30 C 0.543761130 0.685744590 1.428762550 C31 C 0.736594070 0.666312860 1.418654870 C32 C 0.564600500 0.454603300 0.970092220 C33 C 0.490641950 0.419496610 0.928189170 C34 C 0.429262030 0.485184760 0.806835300 C35 C 0.720105110 0.795479510 0.814539510 C36 C 0.678190780 0.830583270 0.740580800 C37 C 0.556862640 0.764887400 0.679193140 H1 H 0.453589220 0.579053000 0.745473580 H2 H 0.698890980 0.525213170 1.039893920 H3 H 0.495543170 0.671013130 0.703502660 H4 H 0.789921200 0.724872190 0.948835100 H5 H 0.900108290 0.638562160 1.292162410 H6 H 0.547106620 0.654541530 1.105448120 H7 H 1.042171530 0.611404250 1.150091160 H8 H 0.855531530 0.595598400 0.797011280 H9 H 0.810191660 0.663583050 1.463853030 H10 H 0.462823500 0.679163410 1.278588510 H11 H 1.028663210 0.570962550 0.712732920 H12 H 1.213852900 0.586374810 1.060177600 H13 H 1.301815720 0.562914450 0.902716350 H14 H 0.652741530 0.687065110 1.551808970 H15 H 0.564245240 0.835126750 0.622498730 H16 H 0.493270340 0.755689310 0.623991360 H17 H 0.783515880 0.808191510 0.866371620 H18 H 0.372551290 0.414948860 0.814251060 H19 H 0.374060840 0.494379490 0.743239900 H20 H 0.616428720 0.441894460 1.033509600 N1 N 0.648676170 0.679883390 1.472541020 N2 N 1.222561130 0.570124810 0.898639060 N3 N 0.425326300 0.439286600 0.844807660 N4 N 0.594821630 0.810787670 0.675259720 O1 O 1.238064540 0.551703070 0.721189940 O2 O 0.471247160 0.698341860 1.488028090 O3 O 0.477801220 0.376844720 0.954287000 O4 O 0.704267680 0.873234570 0.727745800 #END data_SH1_01050 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.1875 _cell_length_b 17.3655 _cell_length_c 12.7791 _cell_angle_alpha 125.8311 _cell_angle_beta 98.8225 _cell_angle_gamma 99.355 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833605650 0.252783880 0.485283520 C2 C 0.897514830 0.217498200 0.369502350 C3 C 0.819703440 0.223704430 0.271571960 C4 C 0.859039050 0.195732350 0.159713940 C5 C 0.977168820 0.160433660 0.140319920 C6 C 1.055991540 0.153987350 0.238457840 C7 C 1.010283160 0.184368480 0.354577860 C8 C 0.710999630 0.279796050 0.443005940 C9 C 0.705499670 0.261857710 0.316584910 C10 C 0.603733810 0.281029680 0.260346940 C11 C 0.503205530 0.318797690 0.327155620 C12 C 0.508088650 0.337033520 0.454421080 C13 C 0.617352150 0.315611190 0.509431650 C14 C 0.788370440 0.173441510 0.502978890 C15 C 0.859010720 0.211662430 0.638917410 C16 C 0.833812680 0.152894080 0.676548940 C17 C 0.737499360 0.053785990 0.580935410 C18 C 0.666007870 0.014814500 0.443941000 C19 C 0.696208900 0.079715340 0.409354900 C20 C 0.937574600 0.340402720 0.625645600 C21 C 0.950377630 0.313897350 0.714029270 C22 C 1.038074820 0.381446390 0.844468250 C23 C 1.116730950 0.478083090 0.892669050 C24 C 1.104380830 0.505289290 0.804297350 C25 C 1.010548780 0.431450440 0.667779640 C26 C 1.181045940 0.599077940 0.851990420 C27 C 1.274944160 0.673531470 0.987496120 C28 C 1.207042560 0.549335260 1.023681530 C29 C 0.572920120 -0.081273500 0.352131960 C30 C 0.541539390 -0.146954020 0.384681620 C31 C 0.708028130 -0.008919050 0.613532770 C32 C 1.170225180 0.119686090 0.218697470 C33 C 1.217272160 0.089119600 0.103787420 C34 C 1.021597240 0.131137880 0.028997620 C35 C 0.410229410 0.373629510 0.518296100 C36 C 0.300749730 0.395388460 0.465109480 C37 C 0.397992190 0.339513690 0.274832790 H1 H 0.802350680 0.199682420 0.084661990 H2 H 1.067807940 0.180075720 0.428832030 H3 H 0.597324280 0.268196090 0.165488240 H4 H 0.622625880 0.328747370 0.604259900 H5 H 0.885521020 0.179828790 0.778023860 H6 H 0.643880890 0.051923140 0.307646050 H7 H 1.049566640 0.363381520 0.912880960 H8 H 0.999985010 0.450422490 0.600434590 H9 H 0.756470980 0.013936120 0.713175150 H10 H 0.519152580 -0.110997710 0.249921390 H11 H 1.172624860 0.620080770 0.787049790 H12 H 1.222697370 0.535475130 1.096345630 H13 H 1.345676510 0.691381460 1.162422830 H14 H 0.595994020 -0.147233310 0.546297140 H15 H 0.228101560 0.389956040 0.300796100 H16 H 0.386493560 0.328152220 0.180581300 H17 H 0.412930850 0.387461800 0.613051070 H18 H 1.164894850 0.076918910 -0.068514580 H19 H 0.969091440 0.133479120 -0.049087820 H20 H 1.229612810 0.114599810 0.291124280 N1 N 0.616944630 -0.101815430 0.521548020 N2 N 1.279757060 0.639655490 1.066305360 N3 N 1.133089200 0.098220790 0.013328460 N4 N 0.304827630 0.375005330 0.339863980 O1 O 1.347474000 0.758157600 1.040429750 O2 O 0.461881600 -0.232587450 0.312524040 O3 O 1.315930360 0.057836610 0.075902980 O4 O 0.209223750 0.427660050 0.512201160 #END data_SH1_01051 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4799 _cell_length_b 28.1366 _cell_length_c 32.1134 _cell_angle_alpha 90.0 _cell_angle_beta 63.0006 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.481862760 1.113547980 0.439772430 C2 C 0.577349030 1.090211700 0.440006060 C3 C 0.568290960 1.039061010 0.440274850 C4 C 0.645276650 1.011180950 0.440516280 C5 C 0.734440610 1.032869480 0.440505740 C6 C 0.744095330 1.084328370 0.440233960 C7 C 0.660858510 1.112105300 0.439981240 C8 C 0.417319020 1.070262740 0.439937840 C9 C 0.470302650 1.026845460 0.440229930 C10 C 0.426219760 0.983873040 0.440414120 C11 C 0.327766360 0.982174020 0.440311260 C12 C 0.273983430 1.025726020 0.440018020 C13 C 0.323721830 1.070080450 0.439837760 C14 C 0.424258720 1.147098390 0.481248880 C15 C 0.418687110 1.194295750 0.464805720 C16 C 0.370374120 1.229904310 0.496125750 C17 C 0.325568960 1.220183240 0.545053090 C18 C 0.330870700 1.172765520 0.561859830 C19 C 0.382628690 1.136501160 0.527440340 C20 C 0.508552670 1.146622080 0.397891120 C21 C 0.470306530 1.194004620 0.413762840 C22 C 0.485775720 1.229255100 0.382015760 C23 C 0.539828020 1.218981200 0.333209570 C24 C 0.578541560 1.171375660 0.316976020 C25 C 0.560217470 1.135501170 0.351830250 C26 C 0.630803850 1.161807240 0.269628360 C27 C 0.649784530 1.197039580 0.234429990 C28 C 0.557685040 1.253283360 0.299557300 C29 C 0.287217570 1.163730070 0.609319320 C30 C 0.235412350 1.199356260 0.644090790 C31 C 0.275739730 1.254859700 0.578289850 C32 C 0.830767530 1.104971430 0.440231370 C33 C 0.914372120 1.077918600 0.440483010 C34 C 0.814652180 1.006386610 0.440749250 C35 C 0.178666290 1.023682080 0.439916540 C36 C 0.127961570 0.979884860 0.440094050 C37 C 0.279578200 0.939684620 0.440488610 H1 H 0.640340330 0.972682020 0.440721210 H2 H 0.666724280 1.150534230 0.439773890 H3 H 0.464421050 0.950750690 0.440633560 H4 H 0.284759890 1.102923420 0.439620450 H5 H 0.365143740 1.265655840 0.484676160 H6 H 0.387344130 1.100927400 0.539326190 H7 H 0.457824700 1.265134300 0.393033140 H8 H 0.588520530 1.099793010 0.340371980 H9 H 0.268171000 1.291131980 0.568907220 H10 H 0.290728770 1.128561360 0.622195040 H11 H 0.659936000 1.126495930 0.257176190 H12 H 0.531597970 1.289661840 0.308502360 H13 H 0.621521580 1.267965430 0.229472040 H14 H 0.197936060 1.270327420 0.648193930 H15 H 0.152205460 0.907861290 0.440519840 H16 H 0.314038020 0.905557360 0.440714940 H17 H 0.137985940 1.055886200 0.439698960 H18 H 0.956008900 1.008062110 0.440915170 H19 H 0.813926340 0.967873180 0.440958330 H20 H 0.838721570 1.143236770 0.440028590 N1 N 0.234282580 1.244710210 0.624093640 N2 N 0.608778720 1.242619330 0.253879400 N3 N 0.897622060 1.027737030 0.440736410 N4 N 0.186940340 0.939143550 0.440381370 O1 O 0.694662720 1.192748730 0.191949420 O2 O 0.194305480 1.195546070 0.686619000 O3 O 0.994082420 1.092141680 0.440503270 O4 O 0.044487330 0.973764360 0.440032750 #END data_SH1_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 13.2572 _cell_length_b 32.3005 _cell_length_c 8.576 _cell_angle_alpha 90.0 _cell_angle_beta 74.6682 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.851496190 0.586215150 0.283445920 C2 C 0.773420020 0.600196440 0.190211620 C3 C 0.720251560 0.637439860 0.261178880 C4 C 0.647004840 0.655262370 0.196564840 C5 C 0.623434870 0.636888170 0.058894800 C6 C 0.676635090 0.599404980 -0.013185200 C7 C 0.753152410 0.581848430 0.059427090 C8 C 0.837229410 0.619449660 0.415221010 C9 C 0.759328960 0.649230880 0.398952920 C10 C 0.734368170 0.681622220 0.504562410 C11 C 0.785634490 0.685826390 0.630680270 C12 C 0.864118690 0.655971700 0.647799750 C13 C 0.887581720 0.622407930 0.533454510 C14 C 0.831169430 0.542156440 0.351142430 C15 C 0.922472660 0.516569210 0.289993410 C16 C 0.921254590 0.475987580 0.335274020 C17 C 0.829443510 0.459097870 0.443093840 C18 C 0.737257690 0.484665180 0.505136240 C19 C 0.742536980 0.527221420 0.453734540 C20 C 0.964166540 0.583058090 0.177164660 C21 C 1.003910270 0.541614250 0.183455980 C22 C 1.103314600 0.531976290 0.097096670 C23 C 1.167429310 0.563037220 0.000895100 C24 C 1.127960040 0.604815890 -0.006023280 C25 C 1.022722870 0.613386390 0.087202920 C26 C 1.190700350 0.634664670 -0.099591590 C27 C 1.295601400 0.626718390 -0.193183020 C28 C 1.268572100 0.555000590 -0.088935420 C29 C 0.648746950 0.468002000 0.609506960 C30 C 0.642020840 0.425728420 0.661996180 C31 C 0.823880870 0.418247480 0.492936010 C32 C 0.653213760 0.581859120 -0.146492130 C33 C 0.577314420 0.598879920 -0.220409100 C34 C 0.550018260 0.653600210 -0.011408340 C35 C 0.913307680 0.660332460 0.770361310 C36 C 0.890996260 0.693521980 0.885277450 C37 C 0.763439080 0.717992470 0.740904180 H1 H 0.605969710 0.683236790 0.247607110 H2 H 0.793614210 0.553898510 0.007291200 H3 H 0.676139990 0.704409370 0.494949090 H4 H 0.945900620 0.599844940 0.544353360 H5 H 0.988800530 0.456115890 0.291051240 H6 H 0.674531550 0.546754060 0.498757710 H7 H 1.135014440 0.501081140 0.099767730 H8 H 0.991971900 0.644374740 0.083528800 H9 H 0.888834230 0.396999670 0.452750170 H10 H 0.579720210 0.486765190 0.656389420 H11 H 1.162081970 0.665853860 -0.105584840 H12 H 1.304277130 0.524758300 -0.090890040 H13 H 1.401121280 0.578654770 -0.243824500 H14 H 0.733103680 0.373224900 0.630337440 H15 H 0.796130050 0.744842110 0.938557200 H16 H 0.706079570 0.741616130 0.737182980 H17 H 0.971833740 0.638284080 0.784169130 H18 H 0.475514120 0.648108830 -0.191584160 H19 H 0.506693260 0.681458190 0.034341240 H20 H 0.692358760 0.553963630 -0.201069630 N1 N 0.736490290 0.403182720 0.594473750 N2 N 1.327127120 0.584816520 -0.178393200 N3 N 0.529404950 0.635656150 -0.140872260 N4 N 0.812887720 0.721186350 0.858337390 O1 O 1.357798310 0.650442880 -0.279574010 O2 O 0.568592360 0.407745460 0.753061850 O3 O 0.550376290 0.586186810 -0.337467580 O4 O 0.929149520 0.700468810 0.997655540 #END data_SH1_01053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.9271 _cell_length_b 11.8108 _cell_length_c 15.2394 _cell_angle_alpha 72.57 _cell_angle_beta 39.9769 _cell_angle_gamma 90.4023 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871820270 0.665854150 0.371037460 C2 C 0.764003960 0.544455640 0.529218990 C3 C 0.813516650 0.457942320 0.545270740 C4 C 0.733258320 0.343404810 0.678080990 C5 C 0.600560980 0.309898510 0.800486370 C6 C 0.550043090 0.396491350 0.785158360 C7 C 0.638567090 0.515990510 0.642940650 C8 C 0.988174060 0.639419570 0.298486830 C9 C 0.950783480 0.516095330 0.403990320 C10 C 1.040125970 0.473412610 0.362242180 C11 C 1.170259840 0.551266930 0.214137000 C12 C 1.208596900 0.675495060 0.107344790 C13 C 1.110826560 0.716054670 0.156854160 C14 C 0.864968080 0.689273350 0.273125050 C15 C 0.859837190 0.813745420 0.233789030 C16 C 0.853317540 0.854136220 0.146595570 C17 C 0.851632180 0.772769640 0.094775250 C18 C 0.856778230 0.647370770 0.133907730 C19 C 0.863557070 0.609315140 0.226041100 C20 C 0.870103780 0.790262220 0.383358900 C21 C 0.862977280 0.875582700 0.301293760 C22 C 0.860332710 0.992378680 0.297510320 C23 C 0.864630240 1.029406060 0.374971190 C24 C 0.871810580 0.944037280 0.457796850 C25 C 0.874365560 0.822069720 0.458278890 C26 C 0.875911770 0.980828900 0.532446950 C27 C 0.873450630 1.101791410 0.533259110 C28 C 0.862197110 1.146420310 0.374950080 C29 C 0.855101660 0.569322140 0.083122310 C30 C 0.848373600 0.605529310 -0.008637280 C31 C 0.845143980 0.808770370 0.006233790 C32 C 0.421370290 0.363103500 0.904399820 C33 C 0.331828430 0.244627010 1.046753570 C34 C 0.515042870 0.195262090 0.937369900 C35 C 1.334884690 0.750144630 -0.035811100 C36 C 1.433507890 0.711400530 -0.087107800 C37 C 1.264620220 0.512847030 0.165891010 H1 H 0.768060970 0.276741630 0.693011540 H2 H 0.602604600 0.581768590 0.629457530 H3 H 1.014507440 0.381157440 0.439368430 H4 H 1.137644500 0.808419270 0.078738920 H5 H 0.849363720 0.947187400 0.115483030 H6 H 0.867450150 0.516115930 0.256363190 H7 H 0.854996970 1.058210650 0.236685420 H8 H 0.879722060 0.757165720 0.519443970 H9 H 0.841008840 0.900450170 -0.028283470 H10 H 0.858902480 0.475819610 0.111595640 H11 H 0.881260250 0.918008240 0.594426140 H12 H 0.856911780 1.215886100 0.316218070 H13 H 0.864497850 1.264637390 0.448218670 H14 H 0.838933340 0.757427310 -0.105732950 H15 H 1.454784330 0.559143280 -0.008476060 H16 H 1.244631520 0.421811470 0.237937350 H17 H 1.364424930 0.842752700 -0.116157220 H18 H 0.328743150 0.082048780 1.150462890 H19 H 0.544345350 0.125110720 0.958684910 H20 H 0.382792710 0.426860830 0.894174600 N1 N 0.843708790 0.730283060 -0.040930630 N2 N 0.866337510 1.178744830 0.448821160 N3 N 0.390698980 0.166223180 1.050592590 N4 N 1.386295140 0.588054980 0.025917730 O1 O 0.876567300 1.144290930 0.594695380 O2 O 0.846284780 0.545048180 -0.059647890 O3 O 0.217001270 0.205180430 1.159187640 O4 O 1.547287260 0.768811910 -0.209955840 #END data_SH1_01054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9103 _cell_length_b 22.8366 _cell_length_c 23.5916 _cell_angle_alpha 91.2809 _cell_angle_beta 51.871 _cell_angle_gamma 137.3375 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.894813130 0.986166230 0.215831380 C2 C 0.796700170 0.953976020 0.308687630 C3 C 0.617829180 0.833911970 0.380551400 C4 C 0.506733860 0.787037510 0.469129450 C5 C 0.568380680 0.857275830 0.490128180 C6 C 0.748253370 0.978189850 0.418153540 C7 C 0.860054910 1.023418040 0.325950310 C8 C 0.752863000 0.871666140 0.242350040 C9 C 0.591007140 0.783517130 0.339925410 C10 C 0.446785700 0.674382020 0.378303580 C11 C 0.457125530 0.648144660 0.321498860 C12 C 0.619585610 0.736422420 0.223238970 C13 C 0.767707300 0.850018760 0.186194200 C14 C 0.732162510 0.973914150 0.229951100 C15 C 1.012169290 1.111243130 0.116629040 C16 C 0.925945730 1.124489590 0.109003520 C17 C 0.558451040 1.002088130 0.213440150 C18 C 0.275186750 0.863523790 0.327798130 C19 C 0.380158890 0.855249020 0.331077760 C20 C 1.297573420 1.145132620 0.082335340 C21 C 1.358391510 1.216088150 0.026239920 C22 C 1.699955530 1.358882510 -0.093068640 C23 C 1.995397170 1.437246510 -0.161697990 C24 C 1.936246520 1.366549880 -0.105851240 C25 C 1.571322930 1.215964890 0.020093870 C26 C 2.224276730 1.443447400 -0.173131720 C27 C 2.589252640 1.593339240 -0.298541520 C28 C 2.346540910 1.581906260 -0.282698500 C29 C -0.079878190 0.745655500 0.428395800 C30 C -0.189519770 0.751807320 0.426884270 C31 C 0.455870060 1.009327860 0.210875640 C32 C 0.806591440 1.045441960 0.439242220 C33 C 0.697265300 1.001963230 0.530578420 C34 C 0.461635290 0.814345070 0.578553800 C35 C 0.628217320 0.710107730 0.168837290 C36 C 0.482211110 0.597575350 0.204460300 C37 C 0.315285030 0.539192480 0.356672230 H1 H 0.371789920 0.697096010 0.524353920 H2 H 0.994624780 1.113415840 0.271382940 H3 H 0.323682560 0.606633100 0.451401960 H4 H 0.889941280 0.916948010 0.113062900 H5 H 1.131203640 1.226437170 0.024957570 H6 H 0.172564790 0.752791060 0.415589330 H7 H 1.752818920 1.414680530 -0.137328220 H8 H 1.522070260 1.161449670 0.063256280 H9 H 0.648922530 1.108142170 0.129578240 H10 H -0.292761150 0.642035290 0.513939680 H11 H 2.183197500 1.391858020 -0.132438270 H12 H 2.415280380 1.643081990 -0.331533000 H13 H 2.875649220 1.758899240 -0.433638660 H14 H 0.035401500 0.898729320 0.307812480 H15 H 0.224175610 0.436894420 0.327973760 H16 H 0.189219410 0.468266580 0.429046990 H17 H 0.748496060 0.775176850 0.095631190 H18 H 0.443997830 0.850227660 0.661300900 H19 H 0.325946740 0.725325840 0.636337660 H20 H 0.940228960 1.135533310 0.386184620 N1 N 0.108100110 0.892442420 0.310509900 N2 N 2.619308000 1.652954350 -0.345053640 N3 N 0.523097020 0.882393880 0.596335210 N4 N 0.328776150 0.516953550 0.301612920 O1 O 2.862971310 1.671735540 -0.366549110 O2 O -0.492424920 0.655577390 0.509410800 O3 O 0.734148910 1.052833350 0.557163820 O4 O 0.474472150 0.564531940 0.163373890 #END data_SH1_01055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.8594 _cell_length_b 9.4495 _cell_length_c 27.013 _cell_angle_alpha 90.0 _cell_angle_beta 126.4978 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206684570 0.266432380 0.546222410 C2 C 0.159289300 0.156582250 0.496533740 C3 C 0.089644220 0.212527790 0.454243710 C4 C 0.038835270 0.131685740 0.406199210 C5 C 0.054981570 -0.008003940 0.398101310 C6 C 0.124962380 -0.065018340 0.440479900 C7 C 0.176610880 0.024418530 0.490338660 C8 C 0.156667270 0.391065340 0.527790200 C9 C 0.088039610 0.356112880 0.473380520 C10 C 0.035249670 0.452679950 0.448979990 C11 C 0.048329040 0.587925650 0.477521670 C12 C 0.117268960 0.623848170 0.532294110 C13 C 0.171089370 0.518403980 0.556188670 C14 C 0.240023190 0.213212170 0.611867820 C15 C 0.315120170 0.220413880 0.647958330 C16 C 0.355290910 0.177852590 0.708074380 C17 C 0.322654120 0.126399540 0.734896940 C18 C 0.247099410 0.118858280 0.698855650 C19 C 0.207138400 0.164958170 0.635731920 C20 C 0.270761290 0.304843160 0.548689230 C21 C 0.333942400 0.276517840 0.609271330 C22 C 0.397371190 0.303271940 0.621587440 C23 C 0.400777210 0.359211990 0.574332620 C24 C 0.337407360 0.387988800 0.513250130 C25 C 0.271898190 0.357985870 0.502634420 C26 C 0.341291300 0.442148760 0.467812800 C27 C 0.405991570 0.472666250 0.477507940 C28 C 0.463536790 0.388247140 0.584235830 C29 C 0.216017980 0.068868040 0.725280210 C30 C 0.254913390 0.022517330 0.788010950 C31 C 0.360744680 0.081976130 0.795503830 C32 C 0.140044180 -0.200442420 0.432223640 C33 C 0.089342730 -0.291002830 0.382891530 C34 C 0.005604710 -0.094436660 0.350305930 C35 C 0.129379450 0.755136050 0.559573320 C36 C 0.076484000 0.861414650 0.536465010 C37 C -0.003146270 0.689658460 0.454799320 H1 H -0.013878900 0.171235720 0.373795530 H2 H 0.229084120 -0.016325280 0.522395390 H3 H -0.016756800 0.429033100 0.408148380 H4 H 0.222826210 0.543319260 0.597006930 H5 H 0.411796080 0.182197110 0.736167710 H6 H 0.150726880 0.160082230 0.608146610 H7 H 0.445590890 0.282922100 0.666708730 H8 H 0.224096340 0.378797200 0.457360920 H9 H 0.417232020 0.083944140 0.825689070 H10 H 0.159826930 0.062833570 0.698860000 H11 H 0.294441490 0.463942490 0.422195300 H12 H 0.513265500 0.370046520 0.628308680 H13 H 0.511390500 0.461760600 0.546588180 H14 H 0.356970000 0.001725310 0.863968520 H15 H -0.027385920 0.889897020 0.465631950 H16 H -0.055965180 0.671939540 0.414226620 H17 H 0.180499170 0.782936040 0.600352380 H18 H -0.014243160 -0.288001790 0.308659940 H19 H -0.047789560 -0.060594490 0.316604550 H20 H 0.191961960 -0.243887830 0.463499710 N1 N 0.328660880 0.034055580 0.819538470 N2 N 0.465191610 0.440824170 0.538929060 N3 N 0.022251060 -0.225427400 0.343801330 N4 N 0.010632380 0.816024700 0.482584550 O1 O 0.415743820 0.520266280 0.441148700 O2 O 0.233315080 -0.023294900 0.816083740 O3 O 0.096599100 -0.411478560 0.371102740 O4 O 0.081071160 0.980074910 0.556542280 #END data_SH1_01056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.146 _cell_length_b 12.2193 _cell_length_c 38.5349 _cell_angle_alpha 90.0 _cell_angle_beta 17.3735 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.608545130 0.821649030 0.082587180 C2 C 0.870965440 0.885086360 -0.031045380 C3 C 0.776855170 0.949379200 -0.025208140 C4 C 0.976689100 1.012464140 -0.117671490 C5 C 1.278166080 1.014402130 -0.219771110 C6 C 1.374496380 0.949910320 -0.226272190 C7 C 1.155346090 0.884828210 -0.126510460 C8 C 0.354565300 0.856580880 0.153924450 C9 C 0.460642600 0.931930250 0.088057730 C10 C 0.269776040 0.973458180 0.135542670 C11 C -0.034221960 0.941994010 0.250325600 C12 C -0.142572510 0.866192780 0.317136920 C13 C 0.067444720 0.824772710 0.263166770 C14 C 0.657661150 0.697482990 0.064934840 C15 C 0.631158120 0.656750350 0.109937710 C16 C 0.667082780 0.547715970 0.103050490 C17 C 0.730744320 0.474547950 0.051260800 C18 C 0.757717850 0.514954880 0.005787570 C19 C 0.717937380 0.630518450 0.015145630 C20 C 0.551053790 0.847460200 0.142514320 C21 C 0.565889440 0.748587100 0.157438570 C22 C 0.521180360 0.753022310 0.209239030 C23 C 0.459936950 0.855698020 0.248377920 C24 C 0.444657480 0.955549830 0.233654210 C25 C 0.493371380 0.946473640 0.178575400 C26 C 0.385235940 1.054568950 0.271859320 C27 C 0.336180690 1.065219000 0.326846980 C28 C 0.412964720 0.864962170 0.301338070 C29 C 0.819401870 0.443393670 -0.044192580 C30 C 0.859731640 0.328151510 -0.054289820 C31 C 0.769166250 0.363460070 0.042021530 C32 C 1.667001410 0.952365440 -0.325570340 C33 C 1.888228910 1.016615890 -0.425699510 C34 C 1.489726960 1.076741780 -0.315883850 C35 C -0.437421940 0.836262550 0.428235050 C36 C -0.649672400 0.876615640 0.483381980 C37 C -0.237044040 0.981479510 0.302647020 H1 H 0.911625270 1.061497950 -0.115475410 H2 H 1.223151290 0.836210390 -0.129789950 H3 H 0.343894680 1.030182630 0.087886510 H4 H -0.009361560 0.768153870 0.311682000 H5 H 0.648308230 0.515061650 0.136194530 H6 H 0.737275620 0.662130130 -0.018304290 H7 H 0.531134070 0.679945920 0.221475000 H8 H 0.482795940 1.020080990 0.166873130 H9 H 0.752947830 0.326327000 0.073572340 H10 H 0.839911530 0.472625110 -0.078294540 H11 H 0.373382510 1.129370470 0.261319730 H12 H 0.420234330 0.794857190 0.315814060 H13 H 0.321721230 0.968648620 0.375985630 H14 H 0.856697540 0.215269600 -0.013525860 H15 H -0.668750680 0.979802080 0.448396340 H16 H -0.175673030 1.038239020 0.259253840 H17 H -0.520332190 0.779899740 0.478701080 H18 H 1.925269690 1.122903380 -0.480786520 H19 H 1.437547790 1.127237060 -0.318603160 H20 H 1.741001450 0.904676150 -0.331305720 N1 N 0.828870320 0.296521290 -0.007115090 N2 N 0.355810060 0.962620690 0.337293800 N3 N 1.771791030 1.077000710 -0.410789590 N4 N -0.521733960 0.950487210 0.410757690 O1 O 0.282382270 1.147676090 0.363816950 O2 O 0.914579450 0.257660210 -0.096411190 O3 O 2.151047780 1.025152580 -0.517455600 O4 O -0.913487160 0.856104120 0.580267040 #END data_SH1_01057 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.126 _cell_length_b 24.2654 _cell_length_c 14.6759 _cell_angle_alpha 90.0 _cell_angle_beta 65.4756 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.743946960 0.542413610 0.381216950 C2 C 0.846890100 0.534100000 0.322350710 C3 C 0.894600730 0.585448220 0.315063590 C4 C 0.987364620 0.587333890 0.265407570 C5 C 1.036667580 0.538375810 0.220906150 C6 C 0.989109890 0.486545600 0.227939660 C7 C 0.891359970 0.486749670 0.281067730 C8 C 0.737973380 0.603988280 0.406759420 C9 C 0.827908210 0.628242410 0.366755460 C10 C 0.838269120 0.683001690 0.380971080 C11 C 0.759870780 0.715980280 0.435458980 C12 C 0.669139840 0.691853160 0.475939950 C13 C 0.661902370 0.633982220 0.458892150 C14 C 0.688619460 0.526255300 0.321904950 C15 C 0.622485440 0.484370480 0.374987570 C16 C 0.565758410 0.463965140 0.335215310 C17 C 0.572254530 0.484255750 0.241154990 C18 C 0.638647160 0.526411640 0.187304590 C19 C 0.696821570 0.546543590 0.232408620 C20 C 0.702320860 0.505299390 0.473851630 C21 C 0.630877400 0.471536900 0.468028140 C22 C 0.584519670 0.435272360 0.543213030 C23 C 0.607095510 0.430979370 0.627290610 C24 C 0.678918240 0.464827970 0.633666860 C25 C 0.725687930 0.502390430 0.552512440 C26 C 0.700249490 0.460341260 0.715419720 C27 C 0.654474820 0.423200760 0.796884150 C28 C 0.562432710 0.394977450 0.705478430 C29 C 0.644369070 0.545781340 0.096262660 C30 C 0.587075330 0.526246320 0.050199650 C31 C 0.516568300 0.465091670 0.197439480 C32 C 1.037511760 0.439371630 0.184563340 C33 C 1.134783090 0.438364170 0.131399020 C34 C 1.130559350 0.537909500 0.169774020 C35 C 0.593665950 0.724159540 0.528605600 C36 C 0.599516770 0.781810350 0.546323290 C37 C 0.766366440 0.771589920 0.452079060 H1 H 1.024807730 0.625382050 0.258872710 H2 H 0.854747070 0.448471940 0.287076690 H3 H 0.905070090 0.702211870 0.351692110 H4 H 0.594783430 0.615279000 0.488524380 H5 H 0.515509310 0.432493820 0.373585860 H6 H 0.746750760 0.577981970 0.193323750 H7 H 0.530577380 0.409450290 0.540630770 H8 H 0.779440020 0.527967060 0.555990000 H9 H 0.465231120 0.433736670 0.232296180 H10 H 0.693541360 0.577154760 0.055577370 H11 H 0.753589610 0.485342580 0.720898500 H12 H 0.508093810 0.368223740 0.706918830 H13 H 0.552034540 0.365304280 0.840577450 H14 H 0.483111500 0.470649960 0.077402690 H15 H 0.696849300 0.842323480 0.515419910 H16 H 0.831204640 0.792943930 0.424630450 H17 H 0.525833590 0.706609210 0.559046210 H18 H 1.243953710 0.491282570 0.091323930 H19 H 1.171448670 0.574629930 0.160889600 H20 H 1.002777620 0.400583440 0.189365290 N1 N 0.524172760 0.484925850 0.108874070 N2 N 0.585099070 0.391792360 0.783646930 N3 N 1.175180940 0.491245120 0.128637950 N4 N 0.691456790 0.801618820 0.503614710 O1 O 0.667366210 0.415746300 0.872329390 O2 O 0.585981820 0.540174470 -0.029300480 O3 O 1.184423630 0.399491200 0.090366260 O4 O 0.538087120 0.814205380 0.591391400 #END data_SH1_01058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.3123 _cell_length_b 20.8343 _cell_length_c 15.6271 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078646010 0.593130150 0.977427070 C2 C -0.015969440 0.552579040 0.992021930 C3 C -0.055555060 0.563785710 1.076803200 C4 C -0.140086330 0.532336270 1.103209090 C5 C -0.188867470 0.488461080 1.046635880 C6 C -0.149460740 0.476941330 0.961211880 C7 C -0.060221530 0.511277690 0.936481810 C8 C 0.088858280 0.628683980 1.062923470 C9 C 0.008630350 0.610390460 1.120216670 C10 C 0.003402480 0.636525570 1.200260210 C11 C 0.077515180 0.681893190 1.226805400 C12 C 0.158480170 0.700533810 1.169488110 C13 C 0.160621730 0.671608010 1.085847890 C14 C 0.171384630 0.552976600 0.954516000 C15 C 0.211658520 0.573037000 0.872932880 C16 C 0.294763320 0.543414830 0.840232950 C17 C 0.341385810 0.492674150 0.887088190 C18 C 0.301274730 0.472229520 0.969243030 C19 C 0.213589820 0.504974610 1.000878150 C20 C 0.070288930 0.638276280 0.900232830 C21 C 0.149752030 0.625267410 0.839691760 C22 C 0.156366370 0.660178160 0.765916750 C23 C 0.084443210 0.709435020 0.749111840 C24 C 0.004261670 0.722800020 0.809748950 C25 C 0.000609340 0.684672300 0.886512560 C26 C -0.065014280 0.770606500 0.792846060 C27 C -0.062600690 0.809038910 0.716815850 C28 C 0.087537020 0.746221530 0.675495980 C29 C 0.347005680 0.423041330 1.014103890 C30 C 0.434296040 0.389888520 0.983655460 C31 C 0.425630310 0.461035520 0.857054800 C32 C -0.197276210 0.434345050 0.906931270 C33 C -0.286138070 0.399736610 0.930404260 C34 C -0.274603720 0.455331190 1.070008370 C35 C 0.229867130 0.744517320 1.195830300 C36 C 0.228975820 0.773807180 1.278804990 C37 C 0.075881840 0.709842930 1.307061690 H1 H -0.171326250 0.539907920 1.166565710 H2 H -0.029761220 0.503295370 0.873011910 H3 H -0.056097190 0.623588290 1.244504400 H4 H 0.220452330 0.684930360 1.042239300 H5 H 0.326479550 0.557578510 0.779097120 H6 H 0.182619350 0.490372590 1.062033350 H7 H 0.215330750 0.651352200 0.719413070 H8 H -0.058659290 0.693966950 0.932472030 H9 H 0.460508460 0.473123160 0.796504510 H10 H 0.317756400 0.407460900 1.075308940 H11 H -0.124985750 0.780939780 0.837551910 H12 H 0.144632530 0.739547340 0.626874740 H13 H 0.021708700 0.818950810 0.607241180 H14 H 0.529627610 0.390552240 0.880004030 H15 H 0.144806700 0.772618400 1.389240230 H16 H 0.018345360 0.698751010 1.353835390 H17 H 0.290436180 0.758718190 1.153667940 H18 H -0.381701840 0.390278050 1.033134840 H19 H -0.309092780 0.460975710 1.132370210 H20 H -0.168568980 0.425426040 0.843221200 N1 N 0.467944360 0.413464630 0.902492120 N2 N 0.018878090 0.792243250 0.661336460 N3 N -0.318931310 0.414337830 1.015479780 N4 N 0.146577180 0.752391840 1.330329280 O1 O -0.119290880 0.852223000 0.695214210 O2 O 0.480715840 0.346094060 1.017425500 O3 O -0.334447430 0.361223520 0.888171110 O4 O 0.287554130 0.812917230 1.308868220 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 24.4064 _cell_length_b 14.5023 _cell_length_c 14.5069 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606835040 0.436395990 0.416901940 C2 C 0.632622810 0.423845170 0.512492640 C3 C 0.689939520 0.400462260 0.503868420 C4 C 0.720882040 0.386161720 0.581017220 C5 C 0.696267010 0.394447450 0.669925300 C6 C 0.638603510 0.417964840 0.679141140 C7 C 0.607800530 0.432345500 0.595743180 C8 C 0.655544280 0.417681210 0.352779960 C9 C 0.703976110 0.396693830 0.406071350 C10 C 0.752261360 0.377740820 0.362386200 C11 C 0.754522180 0.378824040 0.264036970 C12 C 0.705942230 0.399887630 0.209946360 C13 C 0.656087300 0.419360140 0.259275250 C14 C 0.557990570 0.372165180 0.399547460 C15 C 0.509606170 0.425324920 0.377893370 C16 C 0.461217360 0.381525500 0.359952590 C17 C 0.458804980 0.283187640 0.362729950 C18 C 0.507337330 0.229229460 0.384468100 C19 C 0.557302930 0.278676130 0.402842230 C20 C 0.581180710 0.531904630 0.402810310 C21 C 0.523805710 0.523139160 0.379894590 C22 C 0.492959600 0.600196920 0.364429160 C23 C 0.517730340 0.689149050 0.371058290 C24 C 0.575453410 0.698506760 0.394090170 C25 C 0.606153850 0.615201200 0.409722470 C26 C 0.599037650 0.784982860 0.400345630 C27 C 0.569149850 0.868654680 0.385036690 C28 C 0.488463960 0.769428200 0.356130600 C29 C 0.504556160 0.134022280 0.386969200 C30 C 0.455209510 0.083607900 0.368891310 C31 C 0.410939060 0.235283790 0.345138180 C32 C 0.615166970 0.425806500 0.765573350 C33 C 0.645157020 0.411747580 0.849335080 C34 C 0.725631410 0.380717530 0.750291250 C35 C 0.708579020 0.400760480 0.114729430 C36 C 0.757813060 0.381560170 0.064431840 C37 C 0.802281290 0.360170310 0.216246740 H1 H 0.764014910 0.368525830 0.576406190 H2 H 0.564743740 0.449939040 0.601279640 H3 H 0.789217550 0.361773600 0.400823450 H4 H 0.619446350 0.435210290 0.220081780 H5 H 0.424293230 0.419863070 0.343517740 H6 H 0.593909390 0.239582610 0.419185850 H7 H 0.449785970 0.595480460 0.347113560 H8 H 0.649255830 0.620842210 0.426961180 H9 H 0.372870010 0.269893590 0.328373210 H10 H 0.540440020 0.093214980 0.403070010 H11 H 0.641965340 0.792712520 0.417446410 H12 H 0.445294450 0.768916830 0.338663390 H13 H 0.491071480 0.910637300 0.351806630 H14 H 0.374617730 0.108224590 0.335256220 H15 H 0.838382830 0.347924340 0.089257790 H16 H 0.840374930 0.343800280 0.250959800 H17 H 0.672660260 0.416352490 0.073822700 H18 H 0.723237040 0.378783240 0.891518420 H19 H 0.768765410 0.362996540 0.749886270 H20 H 0.572285430 0.443282620 0.773198810 N1 N 0.409855450 0.142743740 0.348228060 N2 N 0.512821260 0.852198570 0.362842910 N3 N 0.701416770 0.388959300 0.833016520 N4 N 0.803225440 0.361685630 0.123693540 O1 O 0.585501160 0.948207140 0.388628400 O2 O 0.447917100 0.000255140 0.369134050 O3 O 0.628936700 0.416773040 0.928861040 O4 O 0.764970890 0.380322770 -0.018914780 #END data_SH1_01060 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.787 _cell_length_b 9.157 _cell_length_c 39.9436 _cell_angle_alpha 90.0 _cell_angle_beta 119.3009 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.994477670 0.785491890 0.618073240 C2 C 1.053377990 0.664507730 0.617422110 C3 C 1.093791240 0.710589370 0.595398990 C4 C 1.149090240 0.618914930 0.591120240 C5 C 1.166602420 0.477724510 0.608501400 C6 C 1.126167790 0.430597630 0.630709500 C7 C 1.068423520 0.531262830 0.634358800 C8 C 1.005572590 0.905565190 0.594070860 C9 C 1.064523040 0.858200410 0.581102360 C10 C 1.083661290 0.948909660 0.559160730 C11 C 1.045138910 1.090364310 0.549172550 C12 C 0.985747190 1.138779890 0.562121140 C13 C 0.967709600 1.039098910 0.585165120 C14 C 0.900604720 0.736593510 0.602058580 C15 C 0.873771220 0.756298270 0.630553180 C16 C 0.792012380 0.719414100 0.622221730 C17 C 0.733466870 0.661474810 0.585284000 C18 C 0.760019480 0.641347910 0.556460100 C19 C 0.846837220 0.681882140 0.566666920 C20 C 1.018370200 0.835274140 0.658748730 C21 C 0.945884040 0.816718850 0.665267070 C22 C 0.953225420 0.854483720 0.699828050 C23 C 1.032760930 0.912202310 0.729361990 C24 C 1.105991240 0.931187880 0.723008630 C25 C 1.094933830 0.889761570 0.686098270 C26 C 1.182733130 0.987166070 0.751807020 C27 C 1.194957750 1.028985060 0.788717810 C28 C 1.043794920 0.952187640 0.764877470 C29 C 0.702810370 0.585159070 0.520774070 C30 C 0.616176400 0.544193280 0.510094290 C31 C 0.649990040 0.622346170 0.575301830 C32 C 1.143564070 0.293624040 0.647420000 C33 C 1.200831110 0.191958620 0.644103610 C34 C 1.222001210 0.380529550 0.605101580 C35 C 0.948799970 1.275997900 0.552288370 C36 C 0.965963370 1.376691450 0.529383040 C37 C 1.062192950 1.186611470 0.527043380 H1 H 1.180271200 0.650915430 0.574721530 H2 H 1.037684250 0.497992880 0.650818470 H3 H 1.127733240 0.915941550 0.549058500 H4 H 0.923568080 1.073328720 0.595079150 H5 H 0.770273070 0.733142830 0.643120310 H6 H 0.867778090 0.667625720 0.545536610 H7 H 0.899745480 0.841617980 0.705446810 H8 H 1.148847890 0.903167690 0.680841710 H9 H 0.624788080 0.633643800 0.594980150 H10 H 0.721923540 0.569755300 0.499115270 H11 H 1.237630510 1.001732350 0.747374960 H12 H 0.992704990 0.941765950 0.772093490 H13 H 1.126860620 1.035169400 0.818066690 H14 H 0.535263050 0.539726980 0.533273430 H15 H 1.037889630 1.388820060 0.501859250 H16 H 1.105605900 1.159613930 0.516169080 H17 H 0.904512990 1.313096400 0.561776990 H18 H 1.277955080 0.177891300 0.619117950 H19 H 1.254905460 0.406538960 0.589094370 H20 H 1.113812680 0.257479740 0.664008140 N1 N 0.596290690 0.568107290 0.540337770 N2 N 1.119348210 1.006181920 0.792135830 N3 N 1.237286220 0.248380920 0.621756940 N4 N 1.025039060 1.319037030 0.518085620 O1 O 1.259266800 1.079225140 0.816128130 O2 O 0.560383090 0.493832240 0.479687510 O3 O 1.220938090 0.069083900 0.657503120 O4 O 0.937335750 1.499658270 0.518977470 #END data_SH1_01061 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.5848 _cell_length_b 12.8428 _cell_length_c 23.5939 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.963592720 0.854090620 0.667621580 C2 C 0.958127850 0.955927640 0.634073560 C3 C 1.009337570 0.970321300 0.598215970 C4 C 1.013543720 1.056520970 0.564538660 C5 C 0.967141470 1.132033820 0.565026520 C6 C 0.915465710 1.118067770 0.601005220 C7 C 0.913165060 1.025926270 0.635682180 C8 C 1.023388080 0.811877980 0.647092940 C9 C 1.049296790 0.882111720 0.606185220 C10 C 1.102873240 0.859321050 0.582353340 C11 C 1.132977290 0.765926170 0.598096400 C12 C 1.107172030 0.694868270 0.639240940 C13 C 1.050647710 0.722455280 0.663111730 C14 C 0.960813560 0.869849220 0.732001810 C15 C 0.912776110 0.809908470 0.755898330 C16 C 0.902329930 0.812699410 0.812904330 C17 C 0.939094530 0.875039970 0.848579420 C18 C 0.987527350 0.935569280 0.824828130 C19 C 0.996674650 0.929966850 0.764521750 C20 C 0.912028630 0.778721330 0.657311100 C21 C 0.882901950 0.754110570 0.710162410 C22 C 0.835541770 0.687961050 0.710659160 C23 C 0.815095140 0.643480510 0.658762030 C24 C 0.844190170 0.667889710 0.605406450 C25 C 0.893894180 0.737992010 0.607171980 C26 C 0.824027330 0.624396640 0.555383550 C27 C 0.774639590 0.554493920 0.552785310 C28 C 0.767375290 0.576100340 0.656782270 C29 C 1.022871050 0.995683110 0.859756000 C30 C 1.014447400 1.002246210 0.919853400 C31 C 0.930542120 0.880743450 0.906536130 C32 C 0.870779130 1.191679240 0.601161780 C33 C 0.872286280 1.283851130 0.566952840 C34 C 0.969088710 1.220701300 0.531819110 C35 C 1.136694950 0.604619980 0.654187650 C36 C 1.192970000 0.575860500 0.630892220 C37 C 1.187283030 0.738992480 0.575326500 H1 H 1.051542830 1.069154730 0.537225940 H2 H 0.874962330 1.014205000 0.662780550 H3 H 1.123280480 0.910777140 0.551527730 H4 H 1.030726400 0.670400650 0.693865240 H5 H 0.866534110 0.768404070 0.831901580 H6 H 1.032580960 0.974591710 0.746057130 H7 H 0.812895750 0.668225970 0.749787080 H8 H 0.916144760 0.757079310 0.567792920 H9 H 0.895545260 0.838247260 0.927802720 H10 H 1.059036840 1.041020640 0.842507290 H11 H 0.845365520 0.642052600 0.515440470 H12 H 0.743098870 0.553654110 0.694469420 H13 H 0.714093930 0.486140510 0.606296600 H14 H 0.959225440 0.943753190 0.981487680 H15 H 1.254371820 0.631523510 0.574022810 H16 H 1.209729240 0.787334860 0.544415290 H17 H 1.117877200 0.551206130 0.684768990 H18 H 0.926595970 1.355168510 0.508666870 H19 H 1.005882970 1.237367050 0.503768850 H20 H 0.832127900 1.182031640 0.627781120 N1 N 0.965813150 0.940030440 0.939077600 N2 N 0.749087030 0.535414420 0.607352590 N3 N 0.924800920 1.290448550 0.533130340 N4 N 1.214602840 0.650627940 0.590909990 O1 O 0.753060320 0.511665070 0.511411390 O2 O 1.042630350 1.052331840 0.954649540 O3 O 0.835711440 1.353689370 0.563610820 O4 O 1.222939540 0.498785470 0.640816600 #END data_SH1_01062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 19.0647 _cell_length_b 20.7364 _cell_length_c 31.5212 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.518301460 0.647872060 0.373727760 C2 C 0.562013210 0.608802480 0.341980330 C3 C 0.540814630 0.623586070 0.299061180 C4 C 0.573158790 0.593962630 0.265662080 C5 C 0.627865780 0.548442070 0.273438880 C6 C 0.649483510 0.533323020 0.316550620 C7 C 0.613758890 0.565849970 0.350624890 C8 C 0.469882230 0.686538610 0.344354810 C9 C 0.484403020 0.671189620 0.300514930 C10 C 0.447049300 0.700384780 0.268912540 C11 C 0.393748940 0.746019330 0.279474670 C12 C 0.378842640 0.761707240 0.323528090 C13 C 0.419666190 0.729616610 0.355628770 C14 C 0.478442630 0.605682340 0.405600740 C15 C 0.498181850 0.622380290 0.448470300 C16 C 0.468757190 0.590512450 0.481963150 C17 C 0.418528290 0.540767600 0.474332150 C18 C 0.398402710 0.523703010 0.431270780 C19 C 0.430931650 0.558718330 0.397093500 C20 C 0.562886680 0.690459810 0.402974800 C21 C 0.549891830 0.674290890 0.446862400 C22 C 0.584360500 0.706560720 0.478369630 C23 C 0.633154660 0.756200690 0.467661410 C24 C 0.646500460 0.772738700 0.423559990 C25 C 0.608834770 0.737315640 0.391563560 C26 C 0.693869030 0.820889380 0.413535840 C27 C 0.731845960 0.856659080 0.444933080 C28 C 0.669503600 0.790398910 0.498245980 C29 C 0.349702530 0.475453620 0.424231040 C30 C 0.316779670 0.440076920 0.457831050 C31 C 0.387089390 0.506960330 0.507022700 C32 C 0.702518800 0.489157990 0.323731420 C33 C 0.738670710 0.456307970 0.290235220 C34 C 0.662382170 0.517036000 0.240847770 C35 C 0.327114600 0.805976940 0.333410700 C36 C 0.285950640 0.838394290 0.301907520 C37 C 0.354349470 0.777001650 0.248789380 H1 H 0.558211410 0.604223610 0.233128840 H2 H 0.629183790 0.555181750 0.382984730 H3 H 0.456938270 0.689697180 0.235738900 H4 H 0.409279640 0.740709880 0.388654710 H5 H 0.482692500 0.602135800 0.514462270 H6 H 0.416570380 0.546647270 0.364767900 H7 H 0.575535100 0.695335220 0.511576050 H8 H 0.618111490 0.748995100 0.358503980 H9 H 0.398958990 0.516485520 0.540054970 H10 H 0.334356040 0.462382860 0.392304960 H11 H 0.704185800 0.833573490 0.380812640 H12 H 0.662815310 0.781276980 0.531855060 H13 H 0.741508760 0.861649540 0.509870260 H14 H 0.317234200 0.435876480 0.523054290 H15 H 0.275925140 0.842186210 0.236955260 H16 H 0.361909730 0.768235110 0.215207210 H17 H 0.315603940 0.817995840 0.366096840 H18 H 0.738658640 0.451652910 0.225024070 H19 H 0.649686740 0.525364530 0.207787890 H20 H 0.719009820 0.477561330 0.355695270 N1 N 0.339996210 0.460393980 0.498917010 N2 N 0.715109250 0.836851450 0.487260370 N3 N 0.713660580 0.474430200 0.249089770 N4 N 0.304537660 0.819728030 0.259638340 O1 O 0.774627180 0.899856030 0.439878400 O2 O 0.273431170 0.396828240 0.455452610 O3 O 0.785925940 0.416683840 0.292741030 O4 O 0.239264030 0.878056660 0.306834600 #END data_SH1_01063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.8455 _cell_length_b 13.9298 _cell_length_c 27.5389 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.959364000 0.307603410 0.103586780 C2 C 1.054148750 0.315506990 0.093035570 C3 C 1.067810470 0.348073110 0.043847740 C4 C 1.148082090 0.360097530 0.026814330 C5 C 1.218141490 0.340316180 0.057852210 C6 C 1.204877500 0.307519960 0.107401550 C7 C 1.119088520 0.296006150 0.123592910 C8 C 0.920366370 0.339129650 0.055173750 C9 C 0.985891250 0.362544270 0.020664630 C10 C 0.964946550 0.392451550 -0.025011650 C11 C 0.878149570 0.400389750 -0.038359560 C12 C 0.811857430 0.376945870 -0.003819230 C13 C 0.837247420 0.345770580 0.043830730 C14 C 0.932103640 0.206675710 0.119375810 C15 C 0.892307650 0.210173700 0.166546780 C16 C 0.863137880 0.127758890 0.187544160 C17 C 0.872213600 0.038455130 0.162630150 C18 C 0.912195160 0.034383360 0.115142460 C19 C 0.941862120 0.123222260 0.094601420 C20 C 0.930855810 0.369109300 0.146769350 C21 C 0.891546260 0.309636930 0.183321690 C22 C 0.861437430 0.350114820 0.225047530 C23 C 0.869071100 0.451252430 0.232259720 C24 C 0.908558070 0.511563320 0.195630890 C25 C 0.939237580 0.465419070 0.152315470 C26 C 0.915641340 0.609437190 0.202980950 C27 C 0.885499240 0.656637920 0.245845010 C28 C 0.839736570 0.496007160 0.273786250 C29 C 0.920662730 -0.052478540 0.091322980 C30 C 0.891543710 -0.141617480 0.111183910 C31 C 0.843842850 -0.047124100 0.182162280 C32 C 1.273170380 0.288555140 0.137157700 C33 C 1.358981140 0.299586280 0.121690710 C34 C 1.300693080 0.351230850 0.042516570 C35 C 0.727991060 0.384888530 -0.017116350 C36 C 0.701506810 0.415780630 -0.064357860 C37 C 0.853350960 0.430281300 -0.084071610 H1 H 1.160037470 0.384476280 -0.009982830 H2 H 1.107985520 0.271613960 0.160435990 H3 H 1.012961020 0.410470940 -0.051602770 H4 H 0.788676710 0.327975800 0.070067990 H5 H 0.833016760 0.128451530 0.222940600 H6 H 0.971850740 0.121573110 0.059217440 H7 H 0.831651750 0.307028140 0.253059900 H8 H 0.968860560 0.509260960 0.124599800 H9 H 0.813318810 -0.050765710 0.217327840 H10 H 0.950318150 -0.056296560 0.055964550 H11 H 0.944924340 0.654971990 0.175948940 H12 H 0.809499760 0.456649640 0.302932050 H13 H 0.826113100 0.623471190 0.310144140 H14 H 0.832251090 -0.192433440 0.172493250 H15 H 0.753637020 0.459040950 -0.129203130 H16 H 0.898471310 0.449178020 -0.112055580 H17 H 0.678162330 0.367616230 0.008315390 H18 H 1.425651000 0.340281970 0.060959670 H19 H 1.316396790 0.375325980 0.006208430 H20 H 1.263994340 0.264116570 0.174095870 N1 N 0.853212210 -0.130093160 0.157911730 N2 N 0.847770090 0.591294240 0.279611650 N3 N 1.365392580 0.332087440 0.072496600 N4 N 0.771227740 0.437099800 -0.095635410 O1 O 0.888266760 0.741858850 0.256232380 O2 O 0.895566780 -0.222042660 0.093627840 O3 O 1.423806770 0.285124330 0.144578960 O4 O 0.629902530 0.425432030 -0.080076500 #END data_SH1_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 16.4375 _cell_length_b 17.3231 _cell_length_c 17.0216 _cell_angle_alpha 90.0 _cell_angle_beta 129.2847 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.678223630 0.337913780 0.461631690 C2 C 0.570032670 0.370164030 0.373074820 C3 C 0.553194090 0.444089940 0.400010740 C4 C 0.461354330 0.483166650 0.331759590 C5 C 0.382392440 0.450549960 0.233962200 C6 C 0.398789380 0.376172070 0.206315710 C7 C 0.496893180 0.337340550 0.280932040 C8 C 0.721358470 0.401314250 0.542004480 C9 C 0.645858530 0.463166830 0.503449390 C10 C 0.668513030 0.525814450 0.563001200 C11 C 0.766987800 0.529726810 0.663257960 C12 C 0.843361690 0.467691360 0.702575260 C13 C 0.815693030 0.402962200 0.636816970 C14 C 0.672753140 0.258481680 0.497868840 C15 C 0.733610460 0.202840260 0.491157850 C16 C 0.739436130 0.128062120 0.519811640 C17 C 0.685161500 0.105362340 0.556322990 C18 C 0.623763700 0.161048470 0.563293120 C19 C 0.620133030 0.239095910 0.532155810 C20 C 0.748734460 0.321694950 0.433550400 C21 C 0.780133430 0.241547160 0.451769900 C22 C 0.843439690 0.214591750 0.431753800 C23 C 0.878226330 0.265998460 0.392825900 C24 C 0.846945060 0.346738850 0.374301500 C25 C 0.780198370 0.372262500 0.396648240 C26 C 0.881066200 0.396035270 0.336574770 C27 C 0.947497490 0.371694530 0.313873410 C28 C 0.942338550 0.241837660 0.371199830 C29 C 0.571506710 0.138462390 0.598766180 C30 C 0.574187360 0.061069950 0.630085900 C31 C 0.688346160 0.030489150 0.586357480 C32 C 0.321800820 0.345096710 0.111402650 C33 C 0.223688970 0.382876280 0.036161920 C34 C 0.287995780 0.487558540 0.161958610 C35 C 0.938504740 0.472057860 0.799777920 C36 C 0.967428680 0.535996430 0.866320540 C37 C 0.794028830 0.591738180 0.726797740 H1 H 0.446781530 0.538779240 0.350128500 H2 H 0.510500130 0.281818100 0.261647500 H3 H 0.613156000 0.573034390 0.535834800 H4 H 0.871672830 0.356155470 0.664850070 H5 H 0.784607820 0.085159670 0.515498940 H6 H 0.574725120 0.281414960 0.536818690 H7 H 0.868133520 0.154652830 0.444778110 H8 H 0.756087180 0.432285980 0.383318180 H9 H 0.732136790 -0.014713570 0.583713320 H10 H 0.525599810 0.179455780 0.604259270 H11 H 0.858238280 0.456232560 0.322515550 H12 H 0.969408740 0.182734000 0.382681340 H13 H 1.020806370 0.273262830 0.318983740 H14 H 0.639284600 -0.044223080 0.642241030 H15 H 0.906378290 0.639535940 0.866792660 H16 H 0.741925580 0.640459050 0.703766540 H17 H 0.995897390 0.426199620 0.829772940 H18 H 0.146193200 0.483032580 0.018274510 H19 H 0.269168700 0.543130110 0.176070390 H20 H 0.333215120 0.289778260 0.090060600 N1 N 0.636523810 0.010749460 0.620410210 N2 N 0.973864630 0.291459490 0.334620670 N3 N 0.215106280 0.455519340 0.070548360 N4 N 0.887232990 0.593897310 0.820766270 O1 O 0.982272080 0.409739100 0.280563540 O2 O 0.531494920 0.034656840 0.662391930 O3 O 0.150472550 0.361169130 -0.049472530 O4 O 1.048543500 0.546064710 0.952949180 #END data_SH1_01065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.9127 _cell_length_b 16.1545 _cell_length_c 16.1748 _cell_angle_alpha 90.0 _cell_angle_beta 135.2565 _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 0.185985530 0.303520680 0.189376590 C2 C 0.232199720 0.217618340 0.201942520 C3 C 0.341981800 0.206185380 0.319796600 C4 C 0.398639340 0.133599710 0.350146630 C5 C 0.348782890 0.069338520 0.264876240 C6 C 0.238316300 0.080401640 0.146090000 C7 C 0.182117500 0.158013320 0.118560910 C8 C 0.281098100 0.339914390 0.312631670 C9 C 0.371920940 0.281069010 0.387577640 C10 C 0.465566840 0.301005570 0.501674810 C11 C 0.473025280 0.380124900 0.546187890 C12 C 0.381945730 0.439667030 0.471271450 C13 C 0.285128540 0.415656130 0.351746410 C14 C 0.157736060 0.356086340 0.092224630 C15 C 0.040969170 0.380400540 0.007129720 C16 C -0.002094190 0.427754380 -0.087227770 C17 C 0.068858130 0.452970430 -0.101104320 C18 C 0.186465820 0.428738300 -0.015807240 C19 C 0.227723820 0.378830240 0.082023530 C20 C 0.072895030 0.300442670 0.150695670 C21 C -0.010983210 0.346325500 0.042931060 C22 C -0.118241080 0.351575620 -0.007196080 C23 C -0.146774360 0.311532510 0.047458920 C24 C -0.062796980 0.265245050 0.155929620 C25 C 0.048981360 0.261601550 0.205194410 C26 C -0.091320890 0.226685930 0.208132070 C27 C -0.202095650 0.229615420 0.160413460 C28 C -0.253989270 0.314794130 0.000574850 C29 C 0.254456470 0.453497680 -0.030069510 C30 C 0.214910540 0.503156330 -0.126842470 C31 C 0.029741170 0.500916730 -0.194870890 C32 C 0.190798310 0.017774240 0.064176900 C33 C 0.245436140 -0.059869970 0.089935840 C34 C 0.402331980 -0.005348180 0.290768410 C35 C 0.390016250 0.516120210 0.515261230 C36 C 0.485680260 0.541118050 0.633941350 C37 C 0.565797710 0.403563710 0.660905060 H1 H 0.481195020 0.123470760 0.438071670 H2 H 0.099671640 0.167364350 0.030411880 H3 H 0.534939460 0.257910850 0.559768720 H4 H 0.216384580 0.459264200 0.294588750 H5 H -0.089508140 0.446835630 -0.152382090 H6 H 0.315210730 0.360164130 0.146510190 H7 H -0.182786680 0.385655030 -0.088107620 H8 H 0.112711610 0.227367350 0.286065690 H9 H -0.056645170 0.521765020 -0.262511100 H10 H 0.342106700 0.435803140 0.032913250 H11 H -0.029454140 0.192078130 0.288872720 H12 H -0.321725550 0.347864910 -0.079930850 H13 H -0.357226130 0.279229570 0.018900070 H14 H 0.069018150 0.558857520 -0.274676520 H15 H 0.638828980 0.495051980 0.784578570 H16 H 0.637471160 0.363129790 0.722782070 H17 H 0.322703980 0.560885960 0.460241460 H18 H 0.393271570 -0.119228050 0.228546330 H19 H 0.484754470 -0.018892630 0.376985030 H20 H 0.108622620 0.025373650 -0.024472420 N1 N 0.098382950 0.523744030 -0.205716120 N2 N -0.278476130 0.276524010 0.053863680 N3 N 0.353442330 -0.064716960 0.208811110 N4 N 0.570548370 0.478398340 0.700434690 O1 O -0.236770280 0.198221170 0.198474380 O2 O 0.266769010 0.528523450 -0.148390500 O3 O 0.211919040 -0.119213680 0.025228780 O4 O 0.502016480 0.606482430 0.682121700 #END data_SH1_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.6062 _cell_length_b 12.3167 _cell_length_c 13.2525 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127081830 0.820147910 0.593138320 C2 C 0.133877140 0.942420350 0.602516020 C3 C 0.118663530 0.999646030 0.518294450 C4 C 0.121670140 1.109922240 0.511697000 C5 C 0.139892300 1.168028720 0.588344800 C6 C 0.155270810 1.110980060 0.673335230 C7 C 0.151370330 0.994798880 0.676775130 C8 C 0.106365820 0.813668630 0.494573640 C9 C 0.101815440 0.920808180 0.452201140 C10 C 0.084004340 0.933675150 0.363944510 C11 C 0.069963170 0.840825010 0.314050310 C12 C 0.074440490 0.732740460 0.356249360 C13 C 0.093412660 0.723554310 0.449374590 C14 C 0.160328640 0.752013590 0.591442380 C15 C 0.160025040 0.673842700 0.672725810 C16 C 0.187318710 0.604540050 0.685139080 C17 C 0.216044610 0.609874160 0.617449420 C18 C 0.216529260 0.688335950 0.535462530 C19 C 0.187146500 0.759520750 0.525647510 C20 C 0.107755970 0.772508300 0.684043180 C21 C 0.127833540 0.686394830 0.729430910 C22 C 0.115353150 0.632601710 0.811911240 C23 C 0.082444900 0.661983180 0.852813500 C24 C 0.062091810 0.748567580 0.807532260 C25 C 0.076393300 0.802698830 0.720738320 C26 C 0.030253500 0.776390230 0.847749090 C27 C 0.015599810 0.723464330 0.934076130 C28 C 0.068566300 0.610308620 0.936171280 C29 C 0.244476230 0.692818190 0.470325110 C30 C 0.273945840 0.622667700 0.478899950 C31 C 0.244343560 0.541719770 0.626466860 C32 C 0.172867820 1.168033250 0.747151610 C33 C 0.177018580 1.283637360 0.745017350 C34 C 0.143729850 1.279621460 0.585473230 C35 C 0.060734530 0.643359720 0.307324000 C36 C 0.041782270 0.650895420 0.214604350 C37 C 0.051718160 0.849106370 0.224577820 H1 H 0.110479320 1.154810010 0.449209420 H2 H 0.162667250 0.950895770 0.739601840 H3 H 0.080226250 1.013267390 0.330554970 H4 H 0.097010720 0.643589170 0.481961970 H5 H 0.187722570 0.545093470 0.745587540 H6 H 0.187056260 0.818563560 0.464952040 H7 H 0.129926260 0.567630940 0.847399710 H8 H 0.061577370 0.867464380 0.685964930 H9 H 0.246158080 0.480871320 0.685292870 H10 H 0.245093150 0.750908080 0.409054630 H11 H 0.014898200 0.840712900 0.814622410 H12 H 0.081942350 0.544966810 0.974646950 H13 H 0.027581080 0.601362480 1.034146950 H14 H 0.291633120 0.498297640 0.568870680 H15 H 0.025466760 0.767192830 0.113764400 H16 H 0.047154100 0.926387040 0.187820160 H17 H 0.063919810 0.562558320 0.338090380 H18 H 0.163692030 1.413928780 0.655908140 H19 H 0.133115160 1.328591970 0.524983790 H20 H 0.184409060 1.126357980 0.810724040 N1 N 0.271011620 0.548532390 0.561698360 N2 N 0.037545990 0.639643070 0.973061110 N3 N 0.161007720 1.332186740 0.658619090 N4 N 0.038791520 0.760373330 0.179285290 O1 O -0.012051090 0.740965810 0.975882590 O2 O 0.299904530 0.619254250 0.426253320 O3 O 0.191899540 1.342246730 0.805470670 O4 O 0.028600020 0.578208030 0.164992970 #END data_SH1_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 14.2785 _cell_length_b 16.5696 _cell_length_c 17.5712 _cell_angle_alpha 90.0 _cell_angle_beta 63.1391 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.885560370 0.699538800 0.069046200 C2 C 1.000894640 0.676116460 0.038546330 C3 C 1.032211930 0.616258670 -0.028267590 C4 C 1.132380090 0.586824300 -0.064694970 C5 C 1.205650570 0.615523200 -0.036369710 C6 C 1.174693610 0.675765230 0.030844260 C7 C 1.068264480 0.704841730 0.067131930 C8 C 0.854368810 0.646664750 0.012517930 C9 C 0.942491590 0.598228210 -0.044209750 C10 C 0.931805500 0.546519130 -0.100335860 C11 C 0.833285550 0.540704680 -0.102540850 C12 C 0.744245520 0.589266160 -0.045636440 C13 C 0.759575840 0.642797300 0.012300360 C14 C 0.817203690 0.685371300 0.164744620 C15 C 0.767724590 0.759816830 0.206285570 C16 C 0.703111930 0.760807360 0.292047310 C17 C 0.684875240 0.688007790 0.340170790 C18 C 0.734399720 0.612852510 0.298792890 C19 C 0.801786950 0.615027390 0.208311990 C20 C 0.869798420 0.790014360 0.060372480 C21 C 0.799933110 0.823894170 0.142375530 C22 C 0.775117800 0.904058840 0.149173990 C23 C 0.818568470 0.953956460 0.074932740 C24 C 0.888939470 0.920279400 -0.007813590 C25 C 0.912592270 0.835483480 -0.011564710 C26 C 0.930599890 0.969139700 -0.079312750 C27 C 0.907982680 1.053639610 -0.076833600 C28 C 0.796163200 1.035447120 0.078114140 C29 C 0.716204210 0.542684910 0.345990230 C30 C 0.649413440 0.539340160 0.436070780 C31 C 0.620225810 0.685518410 0.427093580 C32 C 1.246266510 0.703144580 0.057810560 C33 C 1.352496260 0.674921800 0.022471720 C34 C 1.307986810 0.587832630 -0.070964990 C35 C 0.649178310 0.583177700 -0.048297480 C36 C 0.632427100 0.530255410 -0.105504530 C37 C 0.818053000 0.489396900 -0.158034810 H1 H 1.157859750 0.541844650 -0.114982640 H2 H 1.043781470 0.749780900 0.117323210 H3 H 0.996781700 0.509482230 -0.143613260 H4 H 0.694049890 0.679477750 0.055214750 H5 H 0.665009240 0.815929940 0.324766140 H6 H 0.839401150 0.559556880 0.176369670 H7 H 0.722838740 0.930976650 0.210022750 H8 H 0.964917330 0.809316080 -0.072737480 H9 H 0.580165460 0.738624900 0.463069050 H10 H 0.752672370 0.486425540 0.315812050 H11 H 0.983055770 0.944678470 -0.141201180 H12 H 0.744553190 1.065548270 0.137039630 H13 H 0.821339320 1.140589810 0.010175190 H14 H 0.557006890 0.614906040 0.534416580 H15 H 0.714054880 0.447407600 -0.199581940 H16 H 0.880032110 0.451038180 -0.202617290 H17 H 0.582414470 0.619050180 -0.006219550 H18 H 1.450049650 0.595275000 -0.068779510 H19 H 1.337748560 0.543001110 -0.121273100 H20 H 1.224031790 0.747973250 0.107789470 N1 N 0.604476180 0.616172720 0.470766670 N2 N 0.838169940 1.080954000 0.007253790 N3 N 1.375243290 0.615893190 -0.043076880 N4 N 0.724513160 0.485161930 -0.158733890 O1 O 0.939929900 1.102362760 -0.135341750 O2 O 0.627706370 0.481340950 0.483995390 O3 O 1.422089570 0.694566440 0.041047700 O4 O 0.552602560 0.519880840 -0.113486740 #END data_SH1_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.5031 _cell_length_b 14.4007 _cell_length_c 28.3309 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115340480 0.184139630 0.440656380 C2 C 0.147990120 0.199824840 0.398370320 C3 C 0.194606560 0.223417410 0.414415710 C4 C 0.229374880 0.240331310 0.382365030 C5 C 0.219356560 0.234559680 0.333069580 C6 C 0.172521410 0.210847830 0.316658590 C7 C 0.137135560 0.193663910 0.351847850 C8 C 0.148289840 0.201296900 0.482557170 C9 C 0.194790990 0.224312790 0.465966060 C10 C 0.229786990 0.242329360 0.497608740 C11 C 0.220121230 0.238259010 0.547019180 C12 C 0.173403180 0.215141230 0.563977680 C13 C 0.137765240 0.196764770 0.529204490 C14 C 0.072277070 0.247994480 0.440518310 C15 C 0.029698790 0.193557200 0.440892480 C16 C -0.012948240 0.236830750 0.440837620 C17 C -0.015140160 0.335887550 0.440415630 C18 C 0.027567120 0.391131930 0.440040770 C19 C 0.071607900 0.342195860 0.440110890 C20 C 0.092806100 0.087430700 0.441167940 C21 C 0.042269320 0.095238270 0.441288520 C22 C 0.015152860 0.017031150 0.441721280 C23 C 0.037028160 -0.072167810 0.442046600 C24 C 0.087871610 -0.080566070 0.441928780 C25 C 0.114854020 0.003934280 0.441475500 C26 C 0.108701730 -0.167290630 0.442240340 C27 C 0.082436230 -0.252145310 0.442688950 C28 C 0.011307600 -0.153592410 0.442478790 C29 C 0.025051690 0.487026970 0.439637070 C30 C -0.018443630 0.536949600 0.439556810 C31 C -0.057331800 0.383306110 0.440351210 C32 C 0.163191700 0.205454390 0.268837150 C33 C 0.197944710 0.222321010 0.233300210 C34 C 0.253191060 0.250988330 0.299094360 C35 C 0.164417570 0.211380020 0.611906210 C36 C 0.199425830 0.229449580 0.647034220 C37 C 0.254198150 0.255846470 0.580597000 H1 H 0.264675960 0.258182420 0.393504610 H2 H 0.102006370 0.175884010 0.340263170 H3 H 0.265008540 0.259776380 0.486057140 H4 H 0.102716860 0.179414340 0.541197130 H5 H -0.045442420 0.197535670 0.441110890 H6 H 0.103822790 0.382247320 0.439830900 H7 H -0.022873870 0.021012250 0.441820290 H8 H 0.152816790 -0.000980170 0.441386960 H9 H -0.090837850 0.347746960 0.440615640 H10 H 0.056627200 0.528792100 0.439359300 H11 H 0.146513900 -0.174312680 0.442155180 H12 H -0.026711780 -0.153848690 0.442592490 H13 H 0.013702060 -0.295848860 0.443081480 H14 H -0.089409090 0.510700090 0.439905280 H15 H 0.269291360 0.264509440 0.651200360 H16 H 0.289927690 0.273591960 0.571132290 H17 H 0.129768220 0.194241310 0.624899540 H18 H 0.267778800 0.257219310 0.228317260 H19 H 0.288986810 0.269053080 0.308140860 H20 H 0.128453330 0.187857250 0.256248790 N1 N -0.058350020 0.476543780 0.439953090 N2 N 0.032816280 -0.236568660 0.442771000 N3 N 0.242779670 0.245075050 0.252958170 N4 N 0.244118680 0.251510220 0.626852720 O1 O 0.096891820 -0.332021810 0.442988880 O2 O -0.024921410 0.620818350 0.439206110 O3 O 0.193800890 0.219592250 0.190395520 O4 O 0.195590420 0.228198810 0.689982290 #END data_SH1_01069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.0575 _cell_length_b 22.5241 _cell_length_c 13.2405 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.696451280 0.200333060 0.574771390 C2 C 0.793499480 0.162581370 0.586334020 C3 C 0.800819050 0.120144460 0.504823740 C4 C 0.881870730 0.081886160 0.500492020 C5 C 0.959027060 0.084119570 0.576821340 C6 C 0.952173630 0.126714180 0.659084770 C7 C 0.865274460 0.166042620 0.660193870 C8 C 0.649140940 0.174920790 0.477962830 C9 C 0.712427280 0.127702810 0.438460660 C10 C 0.684267450 0.098785340 0.352132500 C11 C 0.592181460 0.115498420 0.301388780 C12 C 0.528101440 0.162979640 0.340703610 C13 C 0.561152410 0.192039450 0.431890490 C14 C 0.624833160 0.196706850 0.666373660 C15 C 0.607706700 0.255184690 0.707919380 C16 C 0.545905020 0.262131140 0.790317800 C17 C 0.498511430 0.211373270 0.834927550 C18 C 0.515391040 0.152379770 0.793519560 C19 C 0.581160810 0.147448080 0.706663280 C20 C 0.718358350 0.267126650 0.568423600 C21 C 0.664978400 0.298305050 0.647943500 C22 C 0.673941970 0.358530690 0.656241260 C23 C 0.736225770 0.390337110 0.586029870 C24 C 0.790175830 0.359256460 0.505799420 C25 C 0.778195610 0.295803480 0.500319830 C26 C 0.850310220 0.390485790 0.438205070 C27 C 0.863165740 0.453624420 0.442460240 C28 C 0.748052060 0.451284480 0.590892740 C29 C 0.469116130 0.103517440 0.837294550 C30 C 0.403440750 0.107546700 0.923744460 C31 C 0.435249170 0.215815140 0.918354420 C32 C 1.027308950 0.128500830 0.732627630 C33 C 1.114329430 0.089726370 0.732793690 C34 C 1.042679530 0.046464280 0.576183780 C35 C 0.439073130 0.178820440 0.290968280 C36 C 0.404940390 0.150418130 0.200150470 C37 C 0.560010270 0.087754980 0.213780120 H1 H 0.889149470 0.049597850 0.440064230 H2 H 0.858892350 0.198102970 0.720964630 H3 H 0.730460300 0.063174120 0.320909460 H4 H 0.514330300 0.227548680 0.462322700 H5 H 0.531811910 0.305571450 0.822965140 H6 H 0.594640560 0.103802890 0.674758330 H7 H 0.634640470 0.382990760 0.715286820 H8 H 0.817849600 0.271881760 0.440973560 H9 H 0.418445450 0.257990860 0.954081020 H10 H 0.481170020 0.059415470 0.807059100 H11 H 0.890788750 0.367780810 0.378215320 H12 H 0.710698970 0.477975610 0.648165080 H13 H 0.815381490 0.524703680 0.527972430 H14 H 0.345444710 0.170974990 1.019869580 H15 H 0.450049080 0.083827480 0.103494260 H16 H 0.602993870 0.051962130 0.179221100 H17 H 0.390832700 0.214097920 0.319593870 H18 H 1.175128280 0.021794770 0.647912470 H19 H 1.053923540 0.013386790 0.517793560 H20 H 1.022941660 0.160033180 0.794176080 N1 N 0.391665840 0.167309540 0.958763720 N2 N 0.807145450 0.480061060 0.523838620 N3 N 1.114113500 0.049546780 0.648976990 N4 N 0.473036970 0.104397710 0.167619650 O1 O 0.913892100 0.485691240 0.387342820 O2 O 0.358770830 0.067798580 0.968498970 O3 O 1.184904750 0.087266640 0.793248300 O4 O 0.328314000 0.160552290 0.150075680 #END data_SH1_01070 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2916 _cell_length_b 27.3602 _cell_length_c 11.2167 _cell_angle_alpha 90.0 _cell_angle_beta 90.7256 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.702290820 0.357098980 0.371704780 C2 C 0.597265130 0.342685900 0.305312160 C3 C 0.505683060 0.345124420 0.384580580 C4 C 0.403755260 0.333681660 0.343445940 C5 C 0.388416700 0.319340390 0.221992220 C6 C 0.480207070 0.316804980 0.141688840 C7 C 0.585908680 0.329229700 0.189401860 C8 C 0.660900580 0.368025560 0.497339750 C9 C 0.544647710 0.360643860 0.502163360 C10 C 0.490863750 0.368377970 0.606307080 C11 C 0.550135160 0.383758850 0.709988440 C12 C 0.667151680 0.391261870 0.705803300 C13 C 0.719973420 0.382612630 0.593945540 C14 C 0.789864530 0.317192790 0.369378000 C15 C 0.888190160 0.335808730 0.316685290 C16 C 0.976906630 0.306147620 0.305813420 C17 C 0.971799690 0.256795160 0.346760740 C18 C 0.873114490 0.237806640 0.399895650 C19 C 0.781919030 0.270533910 0.409290670 C20 C 0.761122480 0.400494010 0.314758200 C21 C 0.870589310 0.386816470 0.283235580 C22 C 0.937560060 0.420178590 0.231029190 C23 C 0.898748220 0.468489170 0.207902350 C24 C 0.788672190 0.482518420 0.239385980 C25 C 0.721370450 0.446023800 0.294211680 C26 C 0.751888580 0.529401770 0.216584360 C27 C 0.817658690 0.566209480 0.162092310 C28 C 0.962987160 0.503708610 0.155256720 C29 C 0.869031690 0.189954100 0.439272720 C30 C 0.958935530 0.156844250 0.430667370 C31 C 1.059116380 0.225178260 0.338001970 C32 C 0.464459480 0.302867230 0.024228040 C33 C 0.359901500 0.290367820 -0.024854630 C34 C 0.287097740 0.307359790 0.175623740 C35 C 0.723776950 0.406165510 0.806729040 C36 C 0.672628580 0.414952590 0.918819160 C37 C 0.499876470 0.392122640 0.817697900 H1 H 0.333630830 0.335223230 0.401170910 H2 H 0.655311030 0.327549130 0.130817200 H3 H 0.403585370 0.363093500 0.612271810 H4 H 0.807202630 0.388019590 0.589145370 H5 H 1.051718620 0.319242770 0.266558720 H6 H 0.707637500 0.257009570 0.448667130 H7 H 1.020118230 0.410822240 0.206498230 H8 H 0.639049750 0.455830670 0.318312610 H9 H 1.135766090 0.236232820 0.299660070 H10 H 0.795979770 0.175461430 0.478960010 H11 H 0.670102090 0.540218440 0.239663900 H12 H 1.045949490 0.496445500 0.128906280 H13 H 0.971960480 0.574436020 0.095919250 H14 H 1.116381390 0.156023820 0.370492300 H15 H 0.520184510 0.412612960 0.992342610 H16 H 0.413059450 0.387435020 0.828886480 H17 H 0.810882050 0.411855250 0.804572210 H18 H 0.200539480 0.285275380 0.027800100 H19 H 0.214272850 0.308246140 0.229034100 H20 H 0.532224380 0.300862910 -0.036283300 N1 N 1.052031660 0.178928790 0.377269960 N2 N 0.924348310 0.548872130 0.134527620 N3 N 0.275047290 0.293987460 0.061008080 N4 N 0.557660690 0.406579200 0.913810530 O1 O 0.794096420 0.608471160 0.137824480 O2 O 0.964688630 0.114158280 0.462130240 O3 O 0.336358750 0.277649030 -0.126367890 O4 O 0.713976730 0.428086850 1.013125170 #END data_SH1_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 31.7892 _cell_length_b 22.0192 _cell_length_c 24.0127 _cell_angle_alpha 90.0 _cell_angle_beta 46.1252 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216430310 0.711628680 0.834283090 C2 C 0.169988070 0.759598230 0.863466170 C3 C 0.129675070 0.736657730 0.859249930 C4 C 0.084636130 0.772213020 0.882528360 C5 C 0.077707910 0.831998900 0.910948700 C6 C 0.118110330 0.855393500 0.915362020 C7 C 0.164820870 0.816130610 0.890134760 C8 C 0.198332510 0.658852620 0.812952860 C9 C 0.147028870 0.674966440 0.828323830 C10 C 0.123430900 0.634297950 0.813393930 C11 C 0.149728320 0.575957870 0.782608040 C12 C 0.201370140 0.559422130 0.766990550 C13 C 0.224536010 0.603889860 0.783717640 C14 C 0.278948480 0.733715440 0.766446590 C15 C 0.313016850 0.729527380 0.785670960 C16 C 0.370217710 0.746987160 0.733146410 C17 C 0.396009280 0.769317770 0.659372270 C18 C 0.361990320 0.773656790 0.639616420 C19 C 0.301915840 0.754691980 0.696978640 C20 C 0.218444100 0.694359850 0.894282800 C21 C 0.275967410 0.705430680 0.863950590 C22 C 0.287391670 0.693119420 0.908147010 C23 C 0.242241630 0.669324550 0.984263900 C24 C 0.184241410 0.658064920 1.015178290 C25 C 0.174452120 0.671786370 0.966293720 C26 C 0.140824760 0.635018490 1.088973890 C27 C 0.149739200 0.621090880 1.138469880 C28 C 0.251365150 0.656055350 1.031507490 C29 C 0.387393390 0.795343030 0.568003370 C30 C 0.447098270 0.814430420 0.510185050 C31 C 0.453689860 0.787599110 0.604021250 C32 C 0.111009820 0.913362790 0.942969790 C33 C 0.064803580 0.953093540 0.968328540 C34 C 0.032934140 0.869934420 0.935264930 C35 C 0.226493690 0.502798650 0.737179480 C36 C 0.204067460 0.457957570 0.720164120 C37 C 0.127691230 0.533048100 0.766408880 H1 H 0.053764760 0.756050810 0.879941790 H2 H 0.195370210 0.832809820 0.893014350 H3 H 0.084916620 0.645288240 0.824428400 H4 H 0.263030990 0.592358630 0.772436310 H5 H 0.396747430 0.744291950 0.746168160 H6 H 0.275870910 0.757611410 0.683268280 H7 H 0.330228570 0.701030450 0.886713290 H8 H 0.131467510 0.663673070 0.988377700 H9 H 0.482217520 0.785912790 0.613805780 H10 H 0.362459900 0.798750760 0.552719420 H11 H 0.097506630 0.626473970 1.112535160 H12 H 0.293192740 0.663031480 1.013189720 H13 H 0.215153790 0.624132180 1.137091840 H14 H 0.519098590 0.821717920 0.494895090 H15 H 0.136888860 0.447365180 0.725772890 H16 H 0.089390780 0.541503290 0.776241000 H17 H 0.264936400 0.490037300 0.725346480 H18 H -0.005456990 0.953449220 0.979428630 H19 H 0.000864770 0.856236400 0.933993450 H20 H 0.140834660 0.931212030 0.946495360 N1 N 0.476815770 0.808422000 0.535088330 N2 N 0.208085110 0.633714390 1.102882770 N3 N 0.027467890 0.925973300 0.961738590 N4 N 0.153319500 0.478513590 0.737475890 O1 O 0.114961520 0.600740420 1.204136760 O2 O 0.474025170 0.834200640 0.445476880 O3 O 0.054281630 1.004761970 0.993593570 O4 O 0.222442300 0.406881280 0.693934670 #END data_SH1_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 38.4128 _cell_length_b 9.8949 _cell_length_c 17.7782 _cell_angle_alpha 90.0 _cell_angle_beta 94.9871 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384366720 1.250252660 0.478175160 C2 C 0.397166770 1.348476100 0.541362890 C3 C 0.392597190 1.486504050 0.515880140 C4 C 0.402350270 1.590727960 0.563515420 C5 C 0.417043610 1.562397990 0.638400070 C6 C 0.421720080 1.423729500 0.664443000 C7 C 0.411022410 1.317576670 0.612074300 C8 C 0.372002240 1.346929270 0.413895470 C9 C 0.377185970 1.485557390 0.437829340 C10 C 0.367896450 1.588609800 0.389029440 C11 C 0.353076910 1.558461150 0.314469970 C12 C 0.347782610 1.419178340 0.289985120 C13 C 0.358008380 1.314313020 0.343538240 C14 C 0.412659170 1.151315430 0.457008870 C15 C 0.401303330 1.013564860 0.466244550 C16 C 0.422645530 0.908804630 0.450411970 C17 C 0.456133720 0.936304750 0.424753450 C18 C 0.467737800 1.074690640 0.415320170 C19 C 0.444278520 1.181431980 0.432767590 C20 C 0.355638250 1.154289750 0.500454440 C21 C 0.366387940 1.015385880 0.492850460 C22 C 0.344590200 0.912872040 0.509894010 C23 C 0.311228000 0.943853310 0.535195410 C24 C 0.300230990 1.083415590 0.542983220 C25 C 0.324153550 1.187690870 0.524300620 C26 C 0.267866720 1.112309800 0.567543390 C27 C 0.243711410 1.009922380 0.586402410 C28 C 0.288132300 0.844157170 0.553234650 C29 C 0.500219350 1.100210740 0.390431560 C30 C 0.523922070 0.995332440 0.372797810 C31 C 0.478786140 0.834227420 0.407893100 C32 C 0.435979570 1.397406160 0.737075710 C33 C 0.446779760 1.501690640 0.789985640 C34 C 0.427371620 1.663907620 0.688969690 C35 C 0.333406680 1.391090490 0.217654080 C36 C 0.323072710 1.494075760 0.163579080 C37 C 0.343204670 1.658727290 0.262763500 H1 H 0.399192470 1.695281590 0.545748640 H2 H 0.414311470 1.213543910 0.630512630 H3 H 0.371518700 1.693581420 0.405621460 H4 H 0.354256110 1.209844120 0.326273280 H5 H 0.414732410 0.804442480 0.456887000 H6 H 0.452490940 1.285268860 0.426074040 H7 H 0.352045370 0.807709760 0.504658090 H8 H 0.316394540 1.292356840 0.529759490 H9 H 0.472284380 0.728299530 0.413291040 H10 H 0.509105630 1.202838400 0.383215860 H11 H 0.259428860 1.215838370 0.573535700 H12 H 0.294169970 0.737576610 0.549092250 H13 H 0.240162610 0.802553920 0.590008120 H14 H 0.526563580 0.787640580 0.371640690 H15 H 0.322171700 1.701522690 0.155484750 H16 H 0.346209350 1.765151530 0.276180010 H17 H 0.329355940 1.287776800 0.198864850 H18 H 0.448612820 1.709308280 0.795744490 H19 H 0.424841520 1.769991050 0.674359510 H20 H 0.439571500 1.294564520 0.757022930 N1 N 0.510138110 0.863038840 0.383854260 N2 N 0.256912940 0.876224980 0.576909850 N3 N 0.441120500 1.634320320 0.759079750 N4 N 0.329323090 1.627437750 0.192993290 O1 O 0.214664800 1.023286950 0.608501270 O2 O 0.553022200 1.005670110 0.350572560 O3 O 0.459591690 1.490628590 0.855044360 O4 O 0.310213950 1.481436140 0.098654410 #END data_SH1_01073 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.4812 _cell_length_b 12.283 _cell_length_c 13.27 _cell_angle_alpha 90.0 _cell_angle_beta 66.1613 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125314080 0.674691980 0.711513230 C2 C 0.131841680 0.552013590 0.693878600 C3 C 0.118875790 0.495777150 0.798428300 C4 C 0.122044040 0.385335200 0.801684640 C5 C 0.138205460 0.326075160 0.701392580 C6 C 0.151315690 0.382123950 0.595858390 C7 C 0.147339070 0.498526410 0.596903000 C8 C 0.107238480 0.682497840 0.837288320 C9 C 0.103808430 0.575675810 0.886242460 C10 C 0.088359140 0.563953740 0.997996760 C11 C 0.075666780 0.657681330 1.065842060 C12 C 0.079028540 0.765452860 1.017152150 C13 C 0.095507890 0.773420890 0.899021940 C14 C 0.157486040 0.743313520 0.663824020 C15 C 0.155454240 0.820463010 0.584551630 C16 C 0.181570300 0.889992840 0.531861280 C17 C 0.210783770 0.885908400 0.555609880 C18 C 0.213005600 0.808479380 0.635303350 C19 C 0.184814720 0.737005570 0.688546620 C20 C 0.104689930 0.720923340 0.651040620 C21 C 0.123125860 0.806750170 0.576720750 C22 C 0.109298620 0.859336280 0.514349840 C23 C 0.076615410 0.828981800 0.523082430 C24 C 0.057910880 0.742678850 0.597706810 C25 C 0.073590570 0.689834160 0.661605000 C26 C 0.026276540 0.713906710 0.605523660 C27 C 0.010266390 0.765546920 0.542606400 C28 C 0.061417940 0.879418690 0.461926860 C29 C 0.241411590 0.805204010 0.657704810 C30 C 0.269712940 0.875660230 0.605549140 C31 C 0.237944100 0.954346670 0.504757500 C32 C 0.166927800 0.323957330 0.499213490 C33 C 0.171119750 0.208115900 0.496530540 C34 C 0.142104520 0.214264130 0.699836720 C35 C 0.066645090 0.855690160 1.083607510 C36 C 0.050174990 0.849370990 1.201296560 C37 C 0.059816760 0.650571620 1.179357350 H1 H 0.112520550 0.341175800 0.879140650 H2 H 0.156959550 0.541694360 0.518974290 H3 H 0.085464530 0.484622820 1.036798900 H4 H 0.098243950 0.853136270 0.861256530 H5 H 0.180667920 0.948688620 0.471973810 H6 H 0.186025550 0.678721000 0.748210970 H7 H 0.122625770 0.924067170 0.457910090 H8 H 0.060013420 0.625296210 0.717703560 H9 H 0.238439920 1.014484440 0.444367150 H10 H 0.243318210 0.747889540 0.716883110 H11 H 0.012142840 0.649783390 0.660808050 H12 H 0.073524170 0.944466440 0.404334350 H13 H 0.019707190 0.886564280 0.426671980 H14 H 0.284884960 0.999152380 0.491049800 H15 H 0.036544070 0.734148190 1.324241910 H16 H 0.056226550 0.573602440 1.222547770 H17 H 0.069017310 0.936267920 1.048201570 H18 H 0.160161770 0.078710780 0.603891970 H19 H 0.133103120 0.165985990 0.774559640 H20 H 0.176772290 0.364882380 0.420229930 N1 N 0.265106020 0.948718340 0.528695630 N2 N 0.030645420 0.849187840 0.471792620 N3 N 0.157416130 0.160604640 0.604257390 N4 N 0.048115280 0.740111370 1.241158580 O1 O -0.017354480 0.747134710 0.542648330 O2 O 0.295930010 0.880096250 0.618651550 O3 O 0.184373580 0.148567330 0.416830190 O4 O 0.038331250 0.922885710 1.267841450 #END data_SH1_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 15.3256 _cell_length_b 20.2624 _cell_length_c 18.2095 _cell_angle_alpha 90.0 _cell_angle_beta 126.9037 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089359610 0.750292410 0.464114390 C2 C -0.015757000 0.711777510 0.426885110 C3 C -0.055885240 0.727410330 0.479156810 C4 C -0.149144670 0.698387140 0.457422650 C5 C -0.206478380 0.652649380 0.382951680 C6 C -0.166581420 0.636676960 0.330031450 C7 C -0.067973350 0.668595100 0.355689390 C8 C 0.104967040 0.789582090 0.543221760 C9 C 0.018033830 0.775055940 0.550389710 C10 C 0.016104250 0.804903370 0.616665210 C11 C 0.100301750 0.850401460 0.678578010 C12 C 0.188058150 0.865262890 0.671777360 C13 C 0.186358860 0.832505920 0.600775360 C14 C 0.186673970 0.705737430 0.494679580 C15 C 0.229782270 0.722288230 0.444948240 C16 C 0.317130730 0.688450090 0.461635360 C17 C 0.365363280 0.636799110 0.528343420 C18 C 0.322419050 0.619870160 0.578666540 C19 C 0.230289810 0.656999320 0.558538300 C20 C 0.081530290 0.794067860 0.391647400 C21 C 0.165396740 0.776374420 0.381855530 C22 C 0.173191470 0.809362030 0.320583970 C23 C 0.098129780 0.861261530 0.266469840 C24 C 0.013510580 0.879343420 0.275953230 C25 C 0.008780880 0.843081620 0.341473030 C26 C -0.058780780 0.929678960 0.223200890 C27 C -0.055356550 0.966313570 0.157648880 C28 C 0.102237280 0.896275580 0.203413360 C29 C 0.369742800 0.569764740 0.643132750 C30 C 0.461444570 0.532270670 0.664089120 C31 C 0.453874230 0.600956730 0.547998770 C32 C -0.222723420 0.592308010 0.258046200 C33 C -0.320971260 0.560055080 0.231502950 C34 C -0.301234850 0.621825130 0.357967380 C35 C 0.269197370 0.909407400 0.732079830 C36 C 0.272262350 0.942480000 0.803166200 C37 C 0.102403150 0.882021010 0.746929550 H1 H -0.180986680 0.709290470 0.495612210 H2 H -0.037008430 0.657287460 0.316991530 H3 H -0.048282310 0.794839820 0.623493500 H4 H 0.251146520 0.842978530 0.594669510 H5 H 0.351041920 0.699919220 0.425208470 H6 H 0.197158150 0.645060790 0.595390240 H7 H 0.235441980 0.797024710 0.311928290 H8 H -0.053780660 0.855888570 0.349483420 H9 H 0.491087760 0.610230440 0.513815910 H10 H 0.338412680 0.556777120 0.680969500 H11 H -0.122063850 0.943525740 0.229724560 H12 H 0.162556680 0.886120990 0.191873300 H13 H 0.034159620 0.970243070 0.107380400 H14 H 0.562427920 0.526623090 0.625057210 H15 H 0.183520660 0.947529570 0.854088120 H16 H 0.040335610 0.873888980 0.756973050 H17 H 0.334882020 0.920813620 0.727609890 H18 H -0.422835280 0.556650290 0.269781120 H19 H -0.336759780 0.630803320 0.393588330 H20 H -0.193731330 0.580078140 0.218218250 N1 N 0.497615460 0.552624720 0.611103420 N2 N 0.030559010 0.944861630 0.153411410 N3 N -0.353487360 0.578997310 0.287604580 N4 N 0.182618350 0.924601300 0.804216360 O1 O -0.114422720 1.011393790 0.107646720 O2 O 0.509618600 0.487281990 0.719177640 O3 O -0.377075440 0.520324010 0.169647000 O4 O 0.339256130 0.982105760 0.859933960 #END data_SH1_01075 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.3362 _cell_length_b 14.1347 _cell_length_c 13.2127 _cell_angle_alpha 90.0 _cell_angle_beta 91.0848 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757665960 0.947789290 0.658629170 C2 C 0.708782780 1.032960820 0.649762600 C3 C 0.729708480 1.094284450 0.568387280 C4 C 0.693064470 1.174749580 0.547278250 C5 C 0.634148830 1.197747740 0.606000040 C6 C 0.612778550 1.136362620 0.688016190 C7 C 0.653119210 1.052434740 0.707184910 C8 C 0.808735620 0.967029680 0.573634320 C9 C 0.790910120 1.053909630 0.521766900 C10 C 0.829882620 1.084486630 0.443054350 C11 C 0.888147050 1.030167380 0.412504300 C12 C 0.906400380 0.942654070 0.464353340 C13 C 0.863690300 0.913535080 0.546808010 C14 C 0.792702130 0.938752760 0.763293420 C15 C 0.777108360 0.847930240 0.807548890 C16 C 0.803270100 0.825080390 0.901148310 C17 C 0.845990050 0.891347410 0.954739140 C18 C 0.861909250 0.982889780 0.910670140 C19 C 0.833071470 1.003531500 0.811876170 C20 C 0.720424150 0.852416820 0.647829240 C21 C 0.732847930 0.795064920 0.736847850 C22 C 0.704320680 0.706895610 0.743094400 C23 C 0.662280580 0.671945100 0.661324300 C24 C 0.649550600 0.729265730 0.571490760 C25 C 0.680798410 0.821646530 0.568634460 C26 C 0.608748300 0.694745020 0.492732540 C27 C 0.577215450 0.603011370 0.494206970 C28 C 0.632115430 0.583277430 0.663609100 C29 C 0.903340670 1.046549880 0.963209630 C30 C 0.932496930 1.027276330 1.061586040 C31 C 0.873852520 0.871942440 1.049651040 C32 C 0.555644920 1.159298030 0.744428760 C33 C 0.514868200 1.242499300 0.726484010 C34 C 0.595187930 1.278257700 0.587968840 C35 C 0.962929450 0.890577530 0.434154920 C36 C 1.006036610 0.918419270 0.352286900 C37 C 0.929380110 1.057759820 0.333372000 H1 H 0.707711040 1.221986220 0.486565080 H2 H 0.637947790 1.005816510 0.768047500 H3 H 0.817585160 1.149490410 0.402854510 H4 H 0.876519590 0.848460250 0.586364050 H5 H 0.792327670 0.757336720 0.936057920 H6 H 0.844382250 1.071458410 0.777821700 H7 H 0.712859960 0.662421770 0.809122970 H8 H 0.671879190 0.865385860 0.502237710 H9 H 0.864693380 0.805540130 1.088142460 H10 H 0.915507720 1.114869780 0.931087940 H11 H 0.598948310 0.736834300 0.425533260 H12 H 0.638838500 0.535864430 0.727493980 H13 H 0.570893710 0.487179180 0.587920310 H14 H 0.934063470 0.920808390 1.167826270 H15 H 1.013802260 1.026018700 0.248210510 H16 H 0.919585430 1.121931520 0.290571840 H17 H 0.976961150 0.825344000 0.472236210 H18 H 0.511770500 1.357264150 0.630678230 H19 H 0.607369170 1.327929570 0.528426690 H20 H 0.539298950 1.114093700 0.805633960 N1 N 0.913877670 0.935613050 1.098332320 N2 N 0.592791510 0.552211220 0.585597650 N3 N 0.540009310 1.298143860 0.644417190 N4 N 0.983878820 1.005266070 0.306248100 O1 O 0.540483840 0.565341240 0.429632220 O2 O 0.969489030 1.077646340 1.114748470 O3 O 0.463776360 1.269780070 0.771023400 O4 O 1.056864990 0.878451590 0.319175300 #END data_SH1_01076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0109 _cell_length_b 8.6858 _cell_length_c 31.842 _cell_angle_alpha 90.0 _cell_angle_beta 87.809 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.824037650 0.117312420 0.598421250 C2 C 0.749229510 0.226958410 0.624606990 C3 C 0.739972030 0.175476770 0.667746400 C4 C 0.676870400 0.256898590 0.696608400 C5 C 0.620318210 0.392751910 0.683886760 C6 C 0.629252580 0.445269120 0.640523040 C7 C 0.696764640 0.355415980 0.611341650 C8 C 0.856501380 -0.002267580 0.631213190 C9 C 0.805663990 0.035119930 0.671792320 C10 C 0.823732120 -0.056873720 0.705653030 C11 C 0.892976690 -0.189756360 0.700677580 C12 C 0.944420480 -0.228108580 0.659931020 C13 C 0.922755110 -0.127495230 0.625257400 C14 C 0.765768030 0.046942960 0.560933080 C15 C 0.826590160 0.083280320 0.522174050 C16 C 0.788988040 0.031588610 0.484760480 C17 C 0.689514230 -0.058302650 0.484232130 C18 C 0.627865110 -0.095337310 0.523118090 C19 C 0.670969130 -0.038115740 0.561692810 C20 C 0.924647880 0.197658740 0.576931780 C21 C 0.923875700 0.175573680 0.531970390 C22 C 1.006475400 0.237921840 0.506659660 C23 C 1.093264760 0.324778050 0.524886090 C24 C 1.094590370 0.347483530 0.570112590 C25 C 1.005678350 0.279408940 0.595394850 C26 C 1.179025800 0.431816320 0.587441990 C27 C 1.268188950 0.500434460 0.562793710 C28 C 1.178896350 0.390468260 0.500773270 C29 C 0.531626270 -0.182486360 0.522255930 C30 C 0.487446500 -0.240422840 0.484181600 C31 C 0.647685490 -0.113619340 0.447285160 C32 C 0.574132350 0.576985250 0.628531900 C33 C 0.506575190 0.667886180 0.657117940 C34 C 0.555343100 0.479557650 0.711764130 C35 C 1.011347640 -0.357063510 0.655455710 C36 C 1.033864830 -0.458539930 0.689589690 C37 C 0.914100650 -0.286864730 0.733857250 H1 H 0.668568300 0.220664520 0.729200370 H2 H 0.704396800 0.392840070 0.578870690 H3 H 0.786523820 -0.031316620 0.736465430 H4 H 0.960412980 -0.154284630 0.594634030 H5 H 0.833136050 0.057300330 0.455213220 H6 H 0.626092840 -0.064580450 0.591001540 H7 H 1.007802110 0.223009590 0.472800890 H8 H 1.005308890 0.295126080 0.629183610 H9 H 0.688217730 -0.091586040 0.416889540 H10 H 0.485123430 -0.210706090 0.551019660 H11 H 1.180792480 0.449404060 0.621065590 H12 H 1.184485700 0.379385430 0.466859770 H13 H 1.321850120 0.519352860 0.500859670 H14 H 0.523870970 -0.237959850 0.420510670 H15 H 0.994598680 -0.481586880 0.752747830 H16 H 0.879220790 -0.267084010 0.765283820 H17 H 1.050032100 -0.386640380 0.625266520 H18 H 0.455652610 0.669752390 0.719559150 H19 H 0.544054840 0.448939690 0.744643470 H20 H 0.580231180 0.617073610 0.596336980 N1 N 0.553911580 -0.197924850 0.447720010 N2 N 1.259459470 0.471629140 0.518761770 N3 N 0.503068890 0.606871480 0.698926790 N4 N 0.979591430 -0.411081840 0.728272080 O1 O 1.346618980 0.576703350 0.574536170 O2 O 0.403863580 -0.317887550 0.479611390 O3 O 0.454431870 0.785358140 0.650161480 O4 O 1.091138960 -0.574808050 0.689372260 #END data_SH1_01077 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.7017 _cell_length_b 16.6293 _cell_length_c 20.9762 _cell_angle_alpha 90.0 _cell_angle_beta 137.7772 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754708710 0.785197690 0.763881510 C2 C 0.760744990 0.700394090 0.739351510 C3 C 0.695485440 0.645508240 0.732627910 C4 C 0.689371330 0.566441660 0.711319550 C5 C 0.747730680 0.538518810 0.695802550 C6 C 0.813574110 0.593412110 0.702446410 C7 C 0.817305710 0.676111960 0.725075470 C8 C 0.679041110 0.772872870 0.770448400 C9 C 0.645449760 0.689890270 0.751663270 C10 C 0.577511410 0.665661720 0.753870940 C11 C 0.540056240 0.722724540 0.774789970 C12 C 0.573524600 0.806345080 0.793770990 C13 C 0.645182170 0.828805520 0.790588320 C14 C 0.863566390 0.818831790 0.855273060 C15 C 0.884303010 0.893532910 0.836057270 C16 C 0.977358120 0.933875130 0.907957100 C17 C 1.053705740 0.901815090 1.001901010 C18 C 1.033377740 0.826664100 1.021774650 C19 C 0.934146570 0.786496690 0.943563880 C20 C 0.715483640 0.848684160 0.690437180 C21 C 0.793628550 0.911811200 0.735121870 C22 C 0.774651890 0.974737860 0.682308510 C23 C 0.677394820 0.977669320 0.582984420 C24 C 0.598373030 0.914351690 0.537522620 C25 C 0.622186590 0.849386920 0.596302770 C26 C 0.504447630 0.917767940 0.441276110 C27 C 0.479349450 0.981919570 0.381633640 C28 C 0.654051150 1.039901520 0.526135440 C29 C 1.107848410 0.796143460 1.113012530 C30 C 1.207031640 0.835248390 1.191737500 C31 C 1.149162530 0.940111050 1.077330380 C32 C 0.869781170 0.565746340 0.687297760 C33 C 0.867064700 0.483677360 0.664716590 C34 C 0.744482800 0.459158720 0.674046880 C35 C 0.536770190 0.861123550 0.813948800 C36 C 0.465443640 0.839898600 0.817436560 C37 C 0.471228500 0.701528080 0.777964690 H1 H 0.640930640 0.524002280 0.705854590 H2 H 0.865987450 0.717914940 0.730321550 H3 H 0.551085470 0.603687770 0.740016550 H4 H 0.670999100 0.890904940 0.804561750 H5 H 0.994848500 0.990089110 0.895387930 H6 H 0.917619380 0.730376410 0.957043210 H7 H 0.832052870 1.022905860 0.714166830 H8 H 0.564181270 0.801636740 0.563624120 H9 H 1.170858940 0.996330900 1.068993600 H10 H 1.093495870 0.740259280 1.128565020 H11 H 0.445106450 0.870951610 0.406742440 H12 H 0.708313490 1.089550430 0.554037770 H13 H 0.545492030 1.086920430 0.391777330 H14 H 1.289245090 0.937026920 1.219808870 H15 H 0.386866380 0.740413780 0.800008850 H16 H 0.442251370 0.640608260 0.764755730 H17 H 0.561191130 0.923502290 0.828180880 H18 H 0.797363900 0.376314950 0.643907070 H19 H 0.697536740 0.414176880 0.667671240 H20 H 0.919018170 0.606102280 0.692068580 N1 N 1.219526380 0.908574220 1.164982860 N2 N 0.561925220 1.041111040 0.432879760 N3 N 0.800211590 0.434550400 0.659811840 N4 N 0.437257770 0.756472010 0.797819170 O1 O 0.399615650 0.991230390 0.296487550 O2 O 1.278299690 0.814122540 1.274695850 O3 O 0.912977740 0.452621630 0.649971320 O4 O 0.428015000 0.882760340 0.834379850 #END data_SH1_01078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.5991 _cell_length_b 14.5809 _cell_length_c 12.2629 _cell_angle_alpha 87.0724 _cell_angle_beta 89.3687 _cell_angle_gamma 110.3374 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.130412290 0.758412000 0.760155010 C2 C 0.000682580 0.738135130 0.828753880 C3 C 0.032152230 0.762725410 0.940288210 C4 C -0.069192500 0.750219420 1.015650800 C5 C -0.205959050 0.712797960 0.983536900 C6 C -0.238399330 0.687892600 0.871425470 C7 C -0.127968490 0.702429860 0.795175910 C8 C 0.239309040 0.797200850 0.844425660 C9 C 0.178271170 0.798899460 0.949883180 C10 C 0.257464860 0.831091710 1.037098490 C11 C 0.400480110 0.862946040 1.023348220 C12 C 0.462624960 0.861441840 0.917450900 C13 C 0.374746980 0.826862770 0.828187980 C14 C 0.137369960 0.667721180 0.705961210 C15 C 0.153419050 0.686139840 0.588834950 C16 C 0.161852770 0.614675780 0.524374710 C17 C 0.154738080 0.521982930 0.573395750 C18 C 0.138599420 0.502920430 0.691224480 C19 C 0.130207280 0.580622000 0.755494480 C20 C 0.144254540 0.830593940 0.661473530 C21 C 0.157629800 0.785871280 0.561593020 C22 C 0.171261690 0.837630980 0.463470250 C23 C 0.172178880 0.935889040 0.460323620 C24 C 0.158768020 0.981383370 0.560516820 C25 C 0.144700540 0.923743110 0.661765720 C26 C 0.159763750 1.076585700 0.556553480 C27 C 0.173649110 1.135081440 0.456589120 C28 C 0.185646260 0.991636360 0.363335630 C29 C 0.131830960 0.412896470 0.737870930 C30 C 0.139983330 0.334690190 0.675256990 C31 C 0.162750370 0.447053630 0.512115430 C32 C -0.371194150 0.651691600 0.841184730 C33 C -0.482420730 0.636724950 0.915899750 C34 C -0.312480760 0.698664780 1.056386940 C35 C 0.601234000 0.892460170 0.905018350 C36 C 0.690307440 0.927104940 0.992877880 C37 C 0.485437550 0.896230210 1.108765370 H1 H -0.048228530 0.768131500 1.099932840 H2 H -0.150245720 0.684262400 0.711211210 H3 H 0.214111110 0.833091220 1.117155100 H4 H 0.419299040 0.825219140 0.748615130 H5 H 0.173918300 0.626662460 0.436203580 H6 H 0.118147880 0.567729410 0.843498380 H7 H 0.181473840 0.805720150 0.387291020 H8 H 0.134596550 0.956468950 0.737309850 H9 H 0.174816700 0.454857080 0.423879770 H10 H 0.119836680 0.397958960 0.825485260 H11 H 0.149848120 1.111132750 0.630647250 H12 H 0.196176370 0.963623890 0.284880800 H13 H 0.196056230 1.124189750 0.291383210 H14 H 0.161717360 0.306112660 0.514892210 H15 H 0.681095760 0.950018440 1.156509010 H16 H 0.447847700 0.899826830 1.190383590 H17 H 0.648503770 0.891635340 0.826551750 H18 H -0.517565580 0.653221750 1.077829190 H19 H -0.297600620 0.715253210 1.141449310 H20 H -0.396435190 0.632930320 0.757954180 N1 N 0.155770960 0.360583980 0.560409540 N2 N 0.186159120 1.083896170 0.362795670 N3 N -0.440171120 0.663339030 1.023921530 N4 N 0.619632520 0.925764370 1.093484510 O1 O 0.175870800 1.219251410 0.443195810 O2 O 0.135217050 0.252770460 0.707239850 O3 O -0.602833790 0.605461920 0.898618810 O4 O 0.813243650 0.956099730 0.991571980 #END data_SH1_01079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.3464 _cell_length_b 19.0983 _cell_length_c 27.4573 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342992690 0.316021470 0.157411810 C2 C 0.395065740 0.384764920 0.147741220 C3 C 0.395799620 0.427704130 0.191063180 C4 C 0.438742960 0.491534640 0.190467550 C5 C 0.482735560 0.515437240 0.146882370 C6 C 0.482281120 0.472504500 0.103140400 C7 C 0.436107920 0.405679580 0.105667960 C8 C 0.314071600 0.324294680 0.210877710 C9 C 0.346209710 0.390674370 0.229724730 C10 C 0.327884690 0.408750710 0.276897690 C11 C 0.276935220 0.361744240 0.307340050 C12 C 0.244367100 0.294845830 0.288621880 C13 C 0.265476340 0.278285030 0.238676580 C14 C 0.260254230 0.304294540 0.122994090 C15 C 0.271442360 0.239268180 0.096744950 C16 C 0.205298970 0.218585470 0.063977590 C17 C 0.125307980 0.261527480 0.055886260 C18 C 0.113574970 0.327040330 0.082174830 C19 C 0.185244920 0.346471950 0.116290480 C20 C 0.402600550 0.250736290 0.148026910 C21 C 0.358607650 0.206473730 0.112072050 C22 C 0.400164440 0.145270920 0.098240300 C23 C 0.487081710 0.125425870 0.119486690 C24 C 0.531770230 0.169709320 0.155696550 C25 C 0.485129410 0.233640610 0.169022600 C26 C 0.615954180 0.150004520 0.176041600 C27 C 0.663415540 0.086593360 0.163238720 C28 C 0.532237740 0.064089000 0.106839030 C29 C 0.035839300 0.368236800 0.074068530 C30 C -0.036198800 0.349772610 0.040266960 C31 C 0.056217540 0.243152150 0.023171280 C32 C 0.525084820 0.496152390 0.061119260 C33 C 0.571369150 0.562490470 0.057906200 C34 C 0.527198550 0.579571450 0.144219710 C35 C 0.195087880 0.249701940 0.318413990 C36 C 0.173415900 0.265271080 0.368201220 C37 C 0.256426270 0.377347710 0.355342000 H1 H 0.440271780 0.524782000 0.222517910 H2 H 0.435073800 0.372951290 0.073400870 H3 H 0.351250910 0.458294730 0.291932010 H4 H 0.241743060 0.228626270 0.224088150 H5 H 0.212060520 0.169983870 0.043794480 H6 H 0.177680180 0.395156200 0.136224470 H7 H 0.368559530 0.111104600 0.071311190 H8 H 0.517418790 0.267317720 0.195973280 H9 H 0.059262860 0.195287920 0.002034560 H10 H 0.026433340 0.417089350 0.093446530 H11 H 0.649803790 0.182585890 0.203021500 H12 H 0.503993410 0.028006620 0.080192750 H13 H 0.646555180 0.001710930 0.117926590 H14 H -0.068557950 0.270693120 -0.007746260 H15 H 0.193657540 0.343994830 0.418265610 H16 H 0.277949590 0.425983420 0.372277060 H17 H 0.170532200 0.199785300 0.304842050 H18 H 0.600415020 0.647786230 0.101110060 H19 H 0.530916400 0.614909090 0.175037870 H20 H 0.525151060 0.464607670 0.028364310 N1 N -0.018294590 0.284558410 0.016289690 N2 N 0.613965630 0.046730300 0.127411120 N3 N 0.568006900 0.600734360 0.102731800 N4 N 0.208379430 0.332132260 0.383148550 O1 O 0.737414130 0.063971010 0.178659520 O2 O -0.107376550 0.381763360 0.030169520 O3 O 0.611244850 0.588648510 0.023046220 O4 O 0.130715220 0.229754420 0.397730510 #END data_SH1_01080 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.229 _cell_length_b 14.475 _cell_length_c 28.5224 _cell_angle_alpha 90.0 _cell_angle_beta 126.4871 _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 0.262612630 0.936105560 0.600037770 C2 C 0.307440360 1.031843360 0.617574860 C3 C 0.405638910 1.023027060 0.654863120 C4 C 0.459184980 1.100264300 0.675622940 C5 C 0.417570760 1.189455030 0.660270550 C6 C 0.318780640 1.198865350 0.622758480 C7 C 0.265430840 1.115363780 0.602036020 C8 C 0.345695830 0.871687030 0.631293670 C9 C 0.429064230 0.924958270 0.663260530 C10 C 0.511552340 0.881025790 0.694393650 C11 C 0.514787520 0.782438840 0.695112300 C12 C 0.431160240 0.728366970 0.663043360 C13 C 0.346020470 0.777961230 0.630936530 C14 C 0.198624820 0.919617130 0.617436480 C15 C 0.107841780 0.897762370 0.566595600 C16 C 0.039798250 0.880499850 0.572271540 C17 C 0.058963830 0.884182550 0.628604010 C18 C 0.150173640 0.906127710 0.679971080 C19 C 0.219444430 0.923763270 0.671650250 C20 C 0.198683830 0.921297250 0.533838110 C21 C 0.107876920 0.898794460 0.515405030 C22 C 0.039873670 0.882809810 0.457830170 C23 C 0.059097710 0.888488680 0.416143070 C24 C 0.150329050 0.911100220 0.434373760 C25 C 0.219562230 0.927309190 0.495530830 C26 C 0.168213590 0.916434800 0.393643070 C27 C 0.100209790 0.900541180 0.332605940 C28 C -0.007104400 0.873003440 0.357338540 C29 C 0.168007840 0.909507910 0.734327340 C30 C 0.099965900 0.892173780 0.743466200 C31 C -0.007270500 0.867303150 0.636887120 C32 C 0.279172940 1.285570970 0.608161150 C33 C 0.331132720 1.369439650 0.628359470 C34 C 0.468435360 1.269921810 0.680033710 C35 C 0.435058400 0.632918480 0.664026270 C36 C 0.519128150 0.582355120 0.695722670 C37 C 0.596347180 0.734393250 0.725871570 H1 H 0.533095340 1.095513130 0.703698670 H2 H 0.191655080 1.121042240 0.574012410 H3 H 0.575152160 0.919442430 0.718768020 H4 H 0.282956820 0.738785680 0.606763530 H5 H -0.028958670 0.863932110 0.534773110 H6 H 0.287864540 0.940248510 0.709458930 H7 H -0.028897770 0.865787900 0.442864090 H8 H 0.288000780 0.944246220 0.509928630 H9 H -0.077005970 0.850445710 0.601091900 H10 H 0.235660460 0.925770030 0.772838580 H11 H 0.235880070 0.933216010 0.406751800 H12 H -0.076855680 0.855791800 0.339922920 H13 H -0.036011700 0.867384450 0.276095900 H14 H -0.036249650 0.858783920 0.696047880 H15 H 0.657408330 0.606997920 0.748428240 H16 H 0.661875350 0.769073640 0.750965370 H17 H 0.373220740 0.592023450 0.640308660 H18 H 0.465257120 1.411488030 0.679573720 H19 H 0.542374700 1.269386560 0.708141600 H20 H 0.205711820 1.293342820 0.580269310 N1 N 0.012685550 0.871238090 0.690385240 N2 N 0.012900750 0.878823970 0.319085160 N3 N 0.427468630 1.352914080 0.664898240 N4 N 0.597360820 0.641619800 0.725771060 O1 O 0.108011890 0.903316810 0.292943210 O2 O 0.107717510 0.893214450 0.789061200 O3 O 0.303848390 1.449201090 0.618407070 O4 O 0.530855900 0.498791340 0.699748390 #END data_SH1_01081 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2328 _cell_length_b 17.4371 _cell_length_c 28.372 _cell_angle_alpha 90.0 _cell_angle_beta 111.8793 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.483786670 0.972502880 0.343836650 C2 C 0.635969760 1.014370930 0.374461600 C3 C 0.602709640 1.090356070 0.388080000 C4 C 0.722216150 1.137697160 0.415575810 C5 C 0.879675290 1.111652340 0.430704530 C6 C 0.914042850 1.035247210 0.417138230 C7 C 0.783989200 0.987605450 0.388145800 C8 C 0.360088770 1.032692800 0.341421810 C9 C 0.433778360 1.101573490 0.367851620 C10 C 0.344560340 1.162772310 0.370355460 C11 C 0.178557170 1.158198970 0.346756870 C12 C 0.103573150 1.089058960 0.320089150 C13 C 0.202789320 1.026201770 0.318539830 C14 C 0.475713460 0.946191860 0.291334000 C15 C 0.453194460 0.864167080 0.286211820 C16 C 0.442746830 0.828598930 0.242163460 C17 C 0.454177560 0.872900960 0.201363640 C18 C 0.476833630 0.955480830 0.206244550 C19 C 0.487113780 0.990186540 0.253425010 C20 C 0.463412580 0.896749570 0.368139170 C21 C 0.445667890 0.833891290 0.333242970 C22 C 0.425925780 0.760912960 0.347305100 C23 C 0.422980350 0.747239470 0.396560890 C24 C 0.440761860 0.810220630 0.431884640 C25 C 0.461211480 0.886021660 0.415231250 C26 C 0.437755900 0.796347700 0.479500690 C27 C 0.417541040 0.721321500 0.496747580 C28 C 0.403390950 0.674565270 0.412785510 C29 C 0.487741980 0.997851180 0.166498090 C30 C 0.477799500 0.964333200 0.119269760 C31 C 0.444378790 0.839909400 0.155948410 C32 C 1.066956360 1.010592100 0.431976700 C33 C 1.197887790 1.057177160 0.460833410 C34 C 1.005105270 1.157137290 0.458554140 C35 C -0.057290200 1.085226440 0.297368590 C36 C -0.157930680 1.147179800 0.298507660 C37 C 0.082613450 1.218377530 0.348104890 H1 H 0.700344200 1.195024280 0.426286460 H2 H 0.807390810 0.930447810 0.377687160 H3 H 0.397047260 1.215159240 0.389975170 H4 H 0.148928640 0.974179410 0.298819250 H5 H 0.425847490 0.767071740 0.237360200 H6 H 0.504017290 1.051705250 0.257753250 H7 H 0.412339320 0.712712680 0.321800830 H8 H 0.474638420 0.933694320 0.441064310 H9 H 0.427552670 0.778829770 0.149020230 H10 H 0.504595390 1.059345530 0.169739190 H11 H 0.450886930 0.842816640 0.506080160 H12 H 0.389295470 0.624355300 0.388973600 H13 H 0.386714720 0.609949030 0.470906810 H14 H 0.448223280 0.858341170 0.085069780 H15 H -0.142595730 1.256850720 0.326745720 H16 H 0.128470580 1.272003450 0.367115160 H17 H -0.114266520 1.034035810 0.277425960 H18 H 1.243204610 1.164857650 0.492663440 H19 H 0.990300590 1.214790110 0.470301480 H20 H 1.093811040 0.953831440 0.422079530 N1 N 0.455517430 0.882985970 0.118201800 N2 N 0.401102840 0.663371730 0.459337090 N3 N 1.152044310 1.131153150 0.472267830 N4 N -0.073219690 1.212486560 0.325575930 O1 O 0.413026210 0.702312760 0.537629150 O2 O 0.485791180 0.995752030 0.081821220 O3 O 1.336832810 1.041634950 0.475956630 O4 O -0.300327440 1.150314600 0.279948300 #END data_SH1_01082 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.299 _cell_length_b 25.8356 _cell_length_c 17.1413 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.828077600 0.947496760 0.716334360 C2 C 0.892483390 0.941793060 0.768042270 C3 C 0.939891000 0.984117950 0.754391320 C4 C 1.000913270 0.986614280 0.794592850 C5 C 1.017459640 0.947237080 0.849997830 C6 C 0.969996960 0.904522700 0.864047500 C7 C 0.906388420 0.903680820 0.820196550 C8 C 0.843772670 0.997593960 0.671702520 C9 C 0.910061910 1.018288590 0.695403160 C10 C 0.934226760 1.063005230 0.662723540 C11 C 0.893651240 1.089058380 0.605188490 C12 C 0.826884190 1.068458550 0.581044780 C13 C 0.803767600 1.021235440 0.617236840 C14 C 0.815816520 0.900825040 0.662794220 C15 C 0.748206540 0.878789330 0.677191990 C16 C 0.726645140 0.836659590 0.635608500 C17 C 0.771235060 0.814638090 0.578012870 C18 C 0.839351050 0.836611020 0.563200050 C19 C 0.859615110 0.880985480 0.608581230 C20 C 0.760240600 0.949770420 0.762818950 C21 C 0.714176340 0.908759070 0.738442650 C22 C 0.650567720 0.903657110 0.772540530 C23 C 0.630002860 0.939011070 0.832235980 C24 C 0.676089590 0.980383460 0.857070100 C25 C 0.742532480 0.984094580 0.819307980 C26 C 0.655667300 1.014410800 0.914943860 C27 C 0.589765290 1.011328750 0.953195820 C28 C 0.566256000 0.935650660 0.868738030 C29 C 0.882128250 0.814987980 0.507283710 C30 C 0.862869200 0.770833820 0.461557120 C31 C 0.752072350 0.772020010 0.534223690 C32 C 0.986527360 0.866585560 0.917828900 C33 C 1.049570360 0.866766080 0.962010910 C34 C 1.078472670 0.947824330 0.892300710 C35 C 0.787996890 1.093997620 0.525279620 C36 C 0.810141220 1.141025930 0.488616060 C37 C 0.915569270 1.134427300 0.570200280 H1 H 1.037403380 1.017997590 0.785412160 H2 H 0.870363370 0.872122150 0.829908660 H3 H 0.983843850 1.079350800 0.679514380 H4 H 0.754105630 1.005298410 0.599956960 H5 H 0.676110780 0.819379790 0.645310920 H6 H 0.910234040 0.897889530 0.598340470 H7 H 0.615012590 0.873186230 0.755282910 H8 H 0.777580500 1.014711120 0.837067870 H9 H 0.702302460 0.753187860 0.541383110 H10 H 0.932921980 0.831047120 0.495800950 H11 H 0.689576080 1.045337960 0.933858540 H12 H 0.528710530 0.906052010 0.853914290 H13 H 0.501481660 0.966684710 0.951161340 H14 H 0.780611590 0.720887050 0.448619410 H15 H 0.892788410 1.191327160 0.490908130 H16 H 0.964593700 1.152494510 0.584647060 H17 H 0.738235670 1.078993810 0.506896770 H18 H 1.137511580 0.911004290 0.974774160 H19 H 1.116784670 0.978162300 0.885566720 H20 H 0.951564600 0.834629500 0.928727850 N1 N 0.795070140 0.752108560 0.480420520 N2 N 0.548271230 0.969437860 0.924733470 N3 N 1.092701370 0.910264860 0.944046240 N4 N 0.876324680 1.158117360 0.516239960 O1 O 0.566300480 1.038979810 1.004638470 O2 O 0.896076910 0.748579450 0.410980560 O3 O 1.069544790 0.835607460 1.010693970 O4 O 0.780432860 1.166779270 0.439067420 #END data_SH1_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 20.5786 _cell_length_b 24.4207 _cell_length_c 68.2895 _cell_angle_alpha 90.0 _cell_angle_beta 14.0613 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351205370 1.225219170 0.548578520 C2 C 0.499368510 1.276453330 0.498122900 C3 C 0.312453920 1.315347480 0.544581050 C4 C 0.402556910 1.364087150 0.510975510 C5 C 0.681775580 1.376278110 0.429896970 C6 C 0.871080770 1.337332130 0.382771560 C7 C 0.765980640 1.286576250 0.420960080 C8 C 0.059752020 1.239011050 0.628801140 C9 C 0.043260130 1.292422030 0.624601410 C10 C -0.199240450 1.312836260 0.689866160 C11 C -0.435458860 1.281131820 0.762008870 C12 C -0.420402170 1.227341600 0.766677680 C13 C -0.160156740 1.207694740 0.696259320 C14 C 0.449907720 1.172268860 0.510050320 C15 C 0.541258210 1.134054330 0.498049200 C16 C 0.637971910 1.084019000 0.464316590 C17 C 0.648074380 1.069801650 0.441094900 C18 C 0.556464370 1.108053310 0.452994890 C19 C 0.456390500 1.160236960 0.488764980 C20 C 0.395851700 1.213151380 0.557324620 C21 C 0.508167210 1.159088800 0.526994130 C22 C 0.564006210 1.139984910 0.529021860 C23 C 0.510809900 1.173704870 0.561204070 C24 C 0.397778090 1.228160370 0.591840940 C25 C 0.342536580 1.246363650 0.588350620 C26 C 0.347059920 1.260486860 0.622872870 C27 C 0.400716130 1.243081560 0.626841260 C28 C 0.563440870 1.156459870 0.564719790 C29 C 0.567096780 1.093874530 0.430297360 C30 C 0.666037080 1.042147490 0.394610470 C31 C 0.743948440 1.019742170 0.406715360 C32 C 1.141088950 1.349541900 0.304295150 C33 C 1.249403750 1.399827350 0.265273500 C34 C 0.783981950 1.424955770 0.392872290 C35 C -0.650400570 1.196974880 0.836839130 C36 C -0.911101290 1.215839800 0.907515620 C37 C -0.686013660 1.299769840 0.829848680 H1 H 0.266284360 1.393993490 0.544588750 H2 H 0.904192900 1.257040340 0.386737950 H3 H -0.217024620 1.352836770 0.688259520 H4 H -0.145055660 1.167667370 0.698629360 H5 H 0.707819690 1.054585680 0.454654660 H6 H 0.387223630 1.189287660 0.498094340 H7 H 0.648417940 1.099532890 0.506619870 H8 H 0.258184440 1.286857930 0.610933260 H9 H 0.816212680 0.988793970 0.395658390 H10 H 0.499396410 1.122043600 0.438896570 H11 H 0.262961890 1.301079050 0.645828330 H12 H 0.647630720 1.116526820 0.543256620 H13 H 0.550630160 1.176088130 0.597633620 H14 H 0.821688010 0.970698370 0.360305350 H15 H -1.087572600 1.283042440 0.946312840 H16 H -0.715803770 1.339335690 0.831710650 H17 H -0.641401130 1.156893880 0.840946370 H18 H 1.120705640 1.471100450 0.289870140 H19 H 0.657527050 1.456289560 0.423469260 H20 H 1.283668900 1.320841930 0.268697020 N1 N 0.751131820 1.007457420 0.385452690 N2 N 0.511424240 1.189049310 0.595302310 N3 N 1.047598890 1.435341260 0.316509350 N4 N -0.904867210 1.269071680 0.896910200 O1 O 0.364483290 1.267884300 0.652744070 O2 O 0.684864020 1.025254870 0.372322090 O3 O 1.482289080 1.414961160 0.196823420 O4 O -1.126538630 1.192796130 0.972336240 #END data_SH1_01084 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.7097 _cell_length_b 28.7097 _cell_length_c 17.4957 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618382710 0.368681800 0.150938450 C2 C 0.577219270 0.402235100 0.160450630 C3 C 0.586372140 0.434824010 0.221560930 C4 C 0.554072450 0.467951440 0.239767650 C5 C 0.511351250 0.470133700 0.198131460 C6 C 0.501898250 0.437450950 0.136551230 C7 C 0.537057420 0.403222260 0.119612620 C8 C 0.652013970 0.385590310 0.213140400 C9 C 0.632172670 0.424633930 0.253821360 C10 C 0.656462880 0.445171560 0.311885090 C11 C 0.701440930 0.427844740 0.332010390 C12 C 0.721632340 0.388560650 0.291320660 C13 C 0.694627700 0.368155180 0.230612740 C14 C 0.604672470 0.317323290 0.159637080 C15 C 0.616770400 0.291645180 0.091445110 C16 C 0.607544410 0.245046510 0.087017270 C17 C 0.585943160 0.221977390 0.150036770 C18 C 0.573671340 0.247595560 0.218856740 C19 C 0.584121360 0.296625130 0.220651480 C20 C 0.639617100 0.369584400 0.070511830 C21 C 0.638166670 0.323646770 0.036869380 C22 C 0.655375930 0.316587720 -0.034993070 C23 C 0.674733320 0.354793770 -0.076480610 C24 C 0.676312090 0.401125950 -0.042988150 C25 C 0.657736060 0.406722690 0.032885850 C26 C 0.695129250 0.437889360 -0.083664590 C27 C 0.713775410 0.432997070 -0.159222910 C28 C 0.692628430 0.349646510 -0.149380730 C29 C 0.552764780 0.224917370 0.279565330 C30 C 0.542093040 0.176155830 0.278830550 C31 C 0.575819250 0.174890750 0.148671350 C32 C 0.460409520 0.439864470 0.096593850 C33 C 0.425009600 0.473675690 0.112625390 C34 C 0.477440630 0.502926970 0.214125170 C35 C 0.765220430 0.372055020 0.311264940 C36 C 0.792608860 0.391905120 0.371504720 C37 C 0.727551730 0.447288380 0.390270090 H1 H 0.560104730 0.492832370 0.285416340 H2 H 0.530612400 0.378564260 0.073870470 H3 H 0.642337040 0.474541490 0.343328300 H4 H 0.709125960 0.338829230 0.199635740 H5 H 0.616284050 0.224970160 0.036443360 H6 H 0.575214260 0.316296160 0.271502690 H7 H 0.654697810 0.282425950 -0.061544430 H8 H 0.658623720 0.441026480 0.058782370 H9 H 0.583752630 0.153129510 0.099764470 H10 H 0.543493840 0.243660930 0.331050390 H11 H 0.696471950 0.472512430 -0.059263920 H12 H 0.692871550 0.316396600 -0.178696350 H13 H 0.723648940 0.382117450 -0.240464650 H14 H 0.548191630 0.119590210 0.207293640 H15 H 0.788652450 0.444729550 0.450735680 H16 H 0.715222660 0.476627740 0.423575890 H17 H 0.780565210 0.342835770 0.281345510 H18 H 0.412925130 0.528310350 0.186130050 H19 H 0.481558570 0.528607630 0.259013840 H20 H 0.453028940 0.415707240 0.050657980 N1 N 0.555483770 0.154091760 0.208791210 N2 N 0.710623450 0.386204270 -0.187089370 N3 N 0.437569360 0.504172870 0.174026420 N4 N 0.769773080 0.430278120 0.407973450 O1 O 0.731129070 0.462714530 -0.200314130 O2 O 0.523820250 0.152576450 0.328639660 O3 O 0.387324620 0.479088790 0.081408150 O4 O 0.831203640 0.380351430 0.394006800 #END data_SH1_01085 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.522 _cell_length_b 10.4002 _cell_length_c 27.8664 _cell_angle_alpha 90.0 _cell_angle_beta 134.5385 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371217910 0.432869130 0.826704920 C2 C 0.353387830 0.372217500 0.868888620 C3 C 0.459904100 0.365158230 0.938777460 C4 C 0.463334670 0.314070180 0.985339630 C5 C 0.361274940 0.267848170 0.964525620 C6 C 0.253755910 0.274643530 0.894271930 C7 C 0.254697430 0.329325690 0.847206900 C8 C 0.499281340 0.459682240 0.879966720 C9 C 0.549238370 0.418723520 0.945561860 C10 C 0.663044630 0.433822970 1.000506000 C11 C 0.732031210 0.490181630 0.992680740 C12 C 0.682342370 0.531632050 0.926816360 C13 C 0.562048980 0.513588090 0.870542680 C14 C 0.333060970 0.345874770 0.769426060 C15 C 0.248200420 0.410155440 0.705386670 C16 C 0.202400820 0.349517230 0.647403510 C17 C 0.238868370 0.222619570 0.650522940 C18 C 0.324249010 0.157326700 0.714797220 C19 C 0.369833720 0.225371990 0.774407100 C20 C 0.299118240 0.553704390 0.788537810 C21 C 0.227412880 0.537415020 0.717089090 C22 C 0.155923780 0.634013950 0.673563100 C23 C 0.152566370 0.750774140 0.699085250 C24 C 0.224491010 0.767858060 0.770933490 C25 C 0.298315470 0.663204450 0.814665840 C26 C 0.220567120 0.881318090 0.795122880 C27 C 0.147655290 0.986509880 0.752388240 C28 C 0.081836790 0.851649390 0.657342430 C29 C 0.358976120 0.034434150 0.717257420 C30 C 0.314587420 -0.034808600 0.658485640 C31 C 0.195421720 0.156750020 0.593450400 C32 C 0.155410060 0.229591570 0.874647330 C33 C 0.152800320 0.174863730 0.920747500 C34 C 0.359808410 0.215217100 1.009485960 C35 C 0.749916260 0.586112110 0.919793360 C36 C 0.869759060 0.604842740 0.975195430 C37 C 0.847625930 0.507762620 1.046531620 H1 H 0.542250330 0.307670770 1.038136410 H2 H 0.175300500 0.335184300 0.794603580 H3 H 0.702635970 0.403858350 1.050318190 H4 H 0.523513260 0.543919700 0.821038520 H5 H 0.138535840 0.395695700 0.598672390 H6 H 0.433580990 0.178187220 0.822787750 H7 H 0.101209520 0.624177810 0.619681740 H8 H 0.352571580 0.674232350 0.868398140 H9 H 0.131563410 0.198031040 0.543514680 H10 H 0.422476840 -0.015012880 0.764836820 H11 H 0.273744570 0.895014740 0.848507250 H12 H 0.025428350 0.847226930 0.603204180 H13 H 0.028340090 1.033788340 0.651789420 H14 H 0.199008140 -0.010094000 0.555813040 H15 H 0.995069170 0.573554300 1.077427730 H16 H 0.891684650 0.479696580 1.097347820 H17 H 0.713781740 0.617286660 0.870996340 H18 H 0.262256320 0.134072150 1.021777370 H19 H 0.435945180 0.206388710 1.062738160 H20 H 0.074941660 0.234202810 0.822486260 N1 N 0.231298230 0.037439870 0.597874340 N2 N 0.080418670 0.960401550 0.682733730 N3 N 0.262542360 0.172476390 0.988499450 N4 N 0.910461300 0.561060610 1.037704740 O1 O 0.137034910 1.090418720 0.767934480 O2 O 0.338606350 -0.142834490 0.654546380 O3 O 0.071708660 0.132297430 0.909293030 O4 O 0.937442560 0.651501850 0.975040760 #END data_SH1_01086 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.566 _cell_length_b 11.125 _cell_length_c 27.4515 _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 0.604579520 0.112310940 0.363653860 C2 C 0.552115110 0.176266150 0.347988840 C3 C 0.506720460 0.093752990 0.349298140 C4 C 0.455863860 0.132331980 0.336634010 C5 C 0.447913380 0.254341750 0.322140520 C6 C 0.493409000 0.337904230 0.320737130 C7 C 0.546161440 0.292800210 0.334427030 C8 C 0.584295460 -0.015523400 0.374045490 C9 C 0.526424720 -0.023684060 0.365256580 C10 C 0.499914190 -0.130203330 0.372311760 C11 C 0.529693440 -0.233049490 0.388381040 C12 C 0.587946070 -0.225510850 0.397300330 C13 C 0.613957760 -0.111241890 0.389320530 C14 C 0.649578120 0.117145020 0.324976330 C15 C 0.697855750 0.173055270 0.344730250 C16 C 0.743060260 0.186535600 0.316272830 C17 C 0.742266090 0.145114110 0.267045520 C18 C 0.693822770 0.088747890 0.246916030 C19 C 0.647275800 0.076685840 0.278397440 C20 C 0.632323820 0.171386930 0.407606940 C21 C 0.687289770 0.206273590 0.395327330 C22 C 0.719439960 0.260802610 0.429385800 C23 C 0.698412750 0.283012340 0.477035220 C24 C 0.643131150 0.248147670 0.489657700 C25 C 0.610927270 0.190968880 0.452474610 C26 C 0.623163820 0.270087210 0.535910270 C27 C 0.654594270 0.326886120 0.573386420 C28 C 0.729137370 0.337906490 0.512910340 C29 C 0.693485270 0.048938390 0.199195500 C30 C 0.739402870 0.060167710 0.167317090 C31 C 0.786843340 0.156424580 0.236622560 C32 C 0.485265350 0.455876880 0.306641140 C33 C 0.433078890 0.502394180 0.292890770 C34 C 0.397346600 0.298214580 0.308947370 C35 C 0.616400520 -0.325653950 0.412861110 C36 C 0.591222660 -0.440109710 0.420998920 C37 C 0.504947380 -0.343063590 0.396107550 H1 H 0.421097500 0.072146750 0.337311740 H2 H 0.580565930 0.353831670 0.333601790 H3 H 0.456472990 -0.138692530 0.365970150 H4 H 0.657377540 -0.103928160 0.395783700 H5 H 0.779830540 0.228231670 0.330237900 H6 H 0.610784650 0.034882100 0.264011330 H7 H 0.760860470 0.287876750 0.421080080 H8 H 0.569609110 0.164334960 0.461232040 H9 H 0.824600600 0.197252740 0.248577390 H10 H 0.657640500 0.006856260 0.183859900 H11 H 0.582075670 0.244498060 0.545680220 H12 H 0.770684840 0.366826220 0.506694870 H13 H 0.731098840 0.397975750 0.583478720 H14 H 0.817793000 0.125300490 0.168435530 H15 H 0.515509780 -0.518557460 0.416795640 H16 H 0.461749560 -0.356806180 0.390366950 H17 H 0.659765270 -0.321008660 0.419604820 H18 H 0.353867600 0.444789190 0.285856720 H19 H 0.361224520 0.242302550 0.308938400 H20 H 0.518849600 0.518804290 0.305472890 N1 N 0.784955010 0.116639710 0.190462110 N2 N 0.708307570 0.357704140 0.557426800 N3 N 0.391051050 0.413423740 0.295460740 N4 N 0.533966440 -0.438321450 0.411236560 O1 O 0.641370830 0.350679390 0.615197470 O2 O 0.743777560 0.028615510 0.124864410 O3 O 0.421094990 0.604068030 0.279915090 O4 O 0.612053620 -0.534012430 0.434607400 #END data_SH1_01087 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6516 _cell_length_b 35.7778 _cell_length_c 13.5563 _cell_angle_alpha 90.0 _cell_angle_beta 110.0884 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369527750 0.393771560 0.231279250 C2 C 0.451533990 0.357001900 0.280347630 C3 C 0.488954400 0.357622500 0.392731010 C4 C 0.562764010 0.327489650 0.452174990 C5 C 0.602545120 0.295490350 0.402637610 C6 C 0.565245030 0.294664510 0.289564530 C7 C 0.487429450 0.327117210 0.230483770 C8 C 0.364124160 0.415452410 0.327640140 C9 C 0.435420720 0.393412630 0.421689210 C10 C 0.443080290 0.407500080 0.516910740 C11 C 0.380335660 0.444028290 0.522814480 C12 C 0.308405800 0.466372570 0.428487740 C13 C 0.303281850 0.450255500 0.330111430 C14 C 0.463089210 0.414349300 0.169902050 C15 C 0.357619860 0.419985590 0.062273970 C16 C 0.416665340 0.437863320 -0.006483270 C17 C 0.582751760 0.450897990 0.028645200 C18 C 0.689618520 0.445327210 0.136857530 C19 C 0.621495160 0.426330250 0.206162900 C20 C 0.199357160 0.388272630 0.147218550 C21 C 0.196129180 0.404016740 0.048382840 C22 C 0.055641760 0.402162890 -0.037541520 C23 C -0.087474380 0.384614280 -0.029021370 C24 C -0.085142840 0.368707450 0.070197830 C25 C 0.065891240 0.371392240 0.158367870 C26 C -0.224424420 0.351769480 0.077593960 C27 C -0.375818580 0.348828080 -0.009273490 C28 C -0.232916310 0.381942860 -0.113419860 C29 C 0.850272340 0.458063310 0.170072930 C30 C 0.920238140 0.477021410 0.102259560 C31 C 0.648913910 0.469168050 -0.037532990 C32 C 0.604306700 0.263535500 0.242376520 C33 C 0.681758070 0.230984780 0.299861690 C34 C 0.677297320 0.264232340 0.458947480 C35 C 0.247982330 0.501715980 0.435077530 C36 C 0.252009700 0.518222320 0.532253490 C37 C 0.384911620 0.459668610 0.617067560 H1 H 0.592157030 0.327256980 0.536719680 H2 H 0.458686810 0.327000660 0.146071050 H3 H 0.496021330 0.391511720 0.588708120 H4 H 0.250087140 0.466511680 0.258943970 H5 H 0.339965480 0.442444420 -0.087724300 H6 H 0.699382750 0.421922430 0.287140150 H7 H 0.050023930 0.413772760 -0.112667170 H8 H 0.069910040 0.359688610 0.232995270 H9 H 0.578172390 0.474515210 -0.119321430 H10 H 0.930830140 0.454062050 0.250448720 H11 H -0.223996680 0.339841850 0.151072620 H12 H -0.245662970 0.393017870 -0.190224520 H13 H -0.471672750 0.363439870 -0.165391140 H14 H 0.853024600 0.494486190 -0.051377120 H15 H 0.328839840 0.505334430 0.689679870 H16 H 0.436286360 0.445017520 0.691153150 H17 H 0.194201610 0.518577100 0.365348710 H18 H 0.768085230 0.211744200 0.452150130 H19 H 0.709444810 0.262432860 0.543430680 H20 H 0.577069030 0.262633360 0.158276710 N1 N 0.805579690 0.481133230 -0.002358860 N2 N -0.365665300 0.365274900 -0.103158800 N3 N 0.713337900 0.234518560 0.410289410 N4 N 0.324959520 0.494096270 0.620301860 O1 O -0.505632970 0.334608640 -0.012003930 O2 O 1.059369590 0.489402860 0.122673470 O3 O 0.721702720 0.202100540 0.266906730 O4 O 0.202776780 0.548941440 0.547523150 #END data_SH1_01088 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.655 _cell_length_b 20.4024 _cell_length_c 13.307 _cell_angle_alpha 90.0 _cell_angle_beta 125.2573 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.452864330 1.250279160 0.423935970 C2 C 0.490086700 1.188756250 0.460080210 C3 C 0.482705310 1.146810710 0.537418360 C4 C 0.512066540 1.089091880 0.580287580 C5 C 0.549972660 1.070575490 0.548250280 C6 C 0.557616790 1.112542700 0.470446560 C7 C 0.525694550 1.172827820 0.427668910 C8 C 0.423444400 1.238984810 0.488893350 C9 C 0.441895180 1.177565050 0.555055060 C10 C 0.420831600 1.157844500 0.619710760 C11 C 0.380590680 1.198213070 0.621426560 C12 C 0.361824570 1.260093670 0.555055060 C13 C 0.385299080 1.278646490 0.488367660 C14 C 0.487229150 1.314231950 0.462424600 C15 C 0.466875500 1.355216300 0.356134360 C16 C 0.491686420 1.414770130 0.369739420 C17 C 0.537707620 1.436155250 0.489321540 C18 C 0.558417110 1.395170160 0.596723210 C19 C 0.530836140 1.332863170 0.577456270 C20 C 0.410701080 1.259132890 0.284328910 C21 C 0.420016060 1.321476300 0.247079370 C22 C 0.386930010 1.339342260 0.125936750 C23 C 0.343236320 1.296119830 0.036700780 C24 C 0.333612860 1.233295970 0.073509740 C25 C 0.369617080 1.216786140 0.202256390 C26 C 0.291185620 1.191796840 -0.013659000 C27 C 0.254939900 1.207373800 -0.142177560 C28 C 0.308514040 1.311689600 -0.087101580 C29 C 0.603010920 1.416348750 0.712124930 C30 C 0.630989520 1.478182950 0.733107240 C31 C 0.564374710 1.495950820 0.508440610 C32 C 0.594438860 1.094151530 0.439980870 C33 C 0.626566420 1.034358830 0.481671040 C34 C 0.580757200 1.012736520 0.589045830 C35 C 0.322831320 1.298818070 0.557311380 C36 C 0.299005100 1.281175650 0.623150050 C37 C 0.357889730 1.180671820 0.685316540 H1 H 0.507278130 1.056720920 0.638514080 H2 H 0.530851520 1.204739780 0.369548100 H3 H 0.434002020 1.111932320 0.670163320 H4 H 0.371800500 1.324632490 0.438334470 H5 H 0.477194760 1.446472040 0.291383510 H6 H 0.545712310 1.301638220 0.656480610 H7 H 0.393063960 1.385894640 0.095583090 H8 H 0.363054060 1.170137890 0.231406850 H9 H 0.551720290 1.529580930 0.433734950 H10 H 0.618745020 1.386222710 0.792663080 H11 H 0.283670660 1.144927440 0.012762400 H12 H 0.312691980 1.357429070 -0.122651850 H13 H 0.242512120 1.281882210 -0.259534620 H14 H 0.626859430 1.558696410 0.635118760 H15 H 0.303694730 1.206372710 0.732380020 H16 H 0.369470570 1.135453050 0.737269720 H17 H 0.308584040 1.344962810 0.508226300 H18 H 0.638497620 0.954095590 0.587768800 H19 H 0.577682490 0.978560930 0.647329340 H20 H 0.600436700 1.125028800 0.382128610 N1 N 0.607572560 1.514822520 0.621966960 N2 N 0.267743080 1.270081940 -0.169039910 N3 N 0.616118770 0.996553480 0.557472680 N4 N 0.320095880 1.219601770 0.685320230 O1 O 0.216398160 1.174847120 -0.226846880 O2 O 0.670482430 1.501851270 0.830068490 O3 O 0.660082810 1.013180490 0.460852360 O4 O 0.264549460 1.311212060 0.631688760 #END data_SH1_01089 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7613 _cell_length_b 24.7924 _cell_length_c 23.3296 _cell_angle_alpha 90.0 _cell_angle_beta 140.8794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234565290 0.094819730 0.303732380 C2 C 0.487030340 0.080235480 0.399717170 C3 C 0.499440250 0.023404310 0.416724690 C4 C 0.709169900 0.001757840 0.498554000 C5 C 0.915302310 0.035573510 0.566920820 C6 C 0.904158690 0.092808200 0.550287740 C7 C 0.679007640 0.113628720 0.462964940 C8 C 0.104152850 0.040251150 0.267753330 C9 C 0.264997110 -0.001080240 0.335916900 C10 C 0.185060670 -0.052978430 0.317901900 C11 C -0.057700120 -0.066043600 0.231536030 C12 C -0.220615970 -0.024656110 0.162599410 C13 C -0.127604830 0.029395420 0.184955050 C14 C 0.108764880 0.138662870 0.302609520 C15 C 0.047381120 0.184163060 0.248866060 C16 C -0.066483610 0.227949810 0.238824530 C17 C -0.124228610 0.228428100 0.281654760 C18 C -0.063017600 0.182776780 0.335843450 C19 C 0.056867370 0.137639120 0.344319180 C20 C 0.238375730 0.120133950 0.244863850 C21 C 0.126754160 0.172818100 0.213509010 C22 C 0.110966040 0.202589430 0.159782920 C23 C 0.205245680 0.181352400 0.134929300 C24 C 0.317830620 0.128357950 0.166229420 C25 C 0.329932560 0.098608630 0.222670240 C26 C 0.408590790 0.108171150 0.141772600 C27 C 0.398221020 0.137179460 0.085673870 C28 C 0.194195960 0.209728260 0.080741700 C29 C -0.119772410 0.183649410 0.377029550 C30 C -0.239007350 0.228200820 0.369378210 C31 C -0.239390910 0.271658340 0.273767350 C32 C 1.104834950 0.125201300 0.616967350 C33 C 1.330406130 0.105213380 0.704265430 C34 C 1.132077820 0.015820590 0.650933050 C35 C -0.455375550 -0.037741740 0.079173530 C36 C -0.551159070 -0.091295000 0.055691590 C37 C -0.148136010 -0.117882220 0.209649510 H1 H 0.723171700 -0.040802150 0.513021820 H2 H 0.667352550 0.156216900 0.449348400 H3 H 0.302267580 -0.084762490 0.367936050 H4 H -0.246504510 0.060788560 0.134386250 H5 H -0.114523370 0.262633900 0.198820450 H6 H 0.103927560 0.103235150 0.384476030 H7 H 0.027990120 0.242266570 0.135341890 H8 H 0.413244330 0.059012460 0.246639500 H9 H -0.291603190 0.307329800 0.234731160 H10 H -0.075024740 0.149878810 0.417500490 H11 H 0.492740020 0.068773910 0.164704330 H12 H 0.113523050 0.249476990 0.054414670 H13 H 0.275548110 0.209831550 0.018722140 H14 H -0.375889760 0.302854260 0.308662000 H15 H -0.442016950 -0.167102050 0.112415810 H16 H -0.039508510 -0.151186730 0.256870700 H17 H -0.578099050 -0.007241790 0.027392540 H18 H 1.481161100 0.033750520 0.775331010 H19 H 1.156520290 -0.026275980 0.669135920 H20 H 1.098466270 0.167849280 0.605282470 N1 N -0.291532550 0.271015180 0.314798500 N2 N 0.284394630 0.188764050 0.058432330 N3 N 1.323097540 0.048562990 0.713984010 N4 N -0.377282250 -0.129023490 0.127860200 O1 O 0.471766100 0.123531420 0.059888950 O2 O -0.297690160 0.233440720 0.402466080 O3 O 1.518204430 0.129808790 0.767913860 O4 O -0.753796080 -0.107477560 -0.015243490 #END data_SH1_01090 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.3737 _cell_length_b 23.2515 _cell_length_c 16.1964 _cell_angle_alpha 90.0 _cell_angle_beta 144.335 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.776235300 0.483578730 0.036985960 C2 C 0.896961910 0.482371630 0.148101230 C3 C 0.942445660 0.539121390 0.206655130 C4 C 1.049455480 0.547768890 0.307974330 C5 C 1.115803690 0.500496810 0.355425550 C6 C 1.070588710 0.443257710 0.296980660 C7 C 0.957412530 0.436420210 0.190505090 C8 C 0.757643450 0.547073880 0.038344290 C9 C 0.857138030 0.578740040 0.139454440 C10 C 0.858745230 0.636337580 0.157746060 C11 C 0.761750380 0.664921650 0.076534970 C12 C 0.661310190 0.633329920 -0.025427440 C13 C 0.663907300 0.572727120 -0.040723550 C14 C 0.707349270 0.462463470 -0.109248160 C15 C 0.641815220 0.414345530 -0.154142240 C16 C 0.574040660 0.388805270 -0.282028330 C17 C 0.568433350 0.409928900 -0.370709750 C18 C 0.634146540 0.458343870 -0.326228300 C19 C 0.704237380 0.483730730 -0.190554100 C20 C 0.743008380 0.442395300 0.070774250 C21 C 0.663653270 0.402055620 -0.043906100 C22 C 0.622862160 0.361327880 -0.035587410 C23 C 0.659084060 0.358909330 0.086815040 C24 C 0.738930770 0.399368760 0.202650540 C25 C 0.779363340 0.441447670 0.188700750 C26 C 0.773471190 0.396647070 0.320728160 C27 C 0.734176320 0.355080920 0.336516500 C28 C 0.620567710 0.318592480 0.100860040 C29 C 0.628095670 0.478467870 -0.412925170 C30 C 0.558844840 0.453761330 -0.548264130 C31 C 0.501265220 0.385736320 -0.501149440 C32 C 1.135554670 0.397772860 0.343667890 C33 C 1.248328830 0.403741770 0.449514330 C34 C 1.224563820 0.506783810 0.457660910 C35 C 0.567828470 0.661427040 -0.103529590 C36 C 0.563667870 0.721701280 -0.089775450 C37 C 0.758722480 0.723123240 0.090722530 H1 H 1.085577510 0.589970230 0.353638590 H2 H 0.922295660 0.394040440 0.145723910 H3 H 0.932420470 0.661098840 0.233002450 H4 H 0.589767610 0.548469230 -0.116264530 H5 H 0.523982380 0.352602710 -0.318193940 H6 H 0.753848610 0.519872340 -0.155621470 H7 H 0.563192270 0.330535300 -0.120273720 H8 H 0.838943130 0.471975390 0.274033650 H9 H 0.449532480 0.349558660 -0.542652050 H10 H 0.676654760 0.514479150 -0.380822720 H11 H 0.832871500 0.426556130 0.407534180 H12 H 0.561008340 0.286821470 0.019787260 H13 H 0.627449360 0.287623990 0.226612700 H14 H 0.448197930 0.388506390 -0.677771050 H15 H 0.664846460 0.791544450 0.024011000 H16 H 0.829718340 0.749968600 0.164102920 H17 H 0.492644730 0.638314650 -0.179696980 H18 H 1.364649800 0.466553920 0.575232480 H19 H 1.264926550 0.547855270 0.506912040 H20 H 1.102708920 0.354998600 0.300866030 N1 N 0.497620780 0.406492270 -0.582389880 N2 N 0.656090810 0.317304430 0.217211520 N3 N 1.285058150 0.461555390 0.500298450 N4 N 0.666325850 0.748896600 0.012945230 O1 O 0.758580960 0.348628350 0.435158920 O2 O 0.546867870 0.467785630 -0.633221390 O3 O 1.313155010 0.366964250 0.498621180 O4 O 0.486423710 0.750903240 -0.152571750 #END data_SH1_01091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.705 _cell_length_b 13.2897 _cell_length_c 24.3805 _cell_angle_alpha 90.0 _cell_angle_beta 116.0923 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410121730 0.862657080 0.662945630 C2 C 0.540155380 0.851150770 0.678103200 C3 C 0.555349670 0.772784750 0.641130030 C4 C 0.664871240 0.750005640 0.647318810 C5 C 0.763877570 0.803990580 0.690436200 C6 C 0.749258590 0.882963110 0.727803970 C7 C 0.632058120 0.904073110 0.719530830 C8 C 0.352695230 0.782496070 0.613373960 C9 C 0.440561050 0.730749650 0.601491260 C10 C 0.408253730 0.656037220 0.558702880 C11 C 0.287465030 0.629547700 0.525917430 C12 C 0.198542720 0.681299610 0.537633490 C13 C 0.237133600 0.759440040 0.583166700 C14 C 0.384942350 0.847991000 0.718448190 C15 C 0.329158210 0.936532050 0.728045070 C16 C 0.298988230 0.939508190 0.775326100 C17 C 0.322874010 0.854794930 0.815047950 C18 C 0.378988700 0.765420250 0.805666790 C19 C 0.409039680 0.766074080 0.755208300 C20 C 0.362718560 0.969008890 0.641860930 C21 C 0.315553590 1.010637140 0.681149410 C22 C 0.268576610 1.105178480 0.670489470 C23 C 0.266435500 1.162368440 0.620428070 C24 C 0.313741450 1.120962830 0.580691060 C25 C 0.362226930 1.021029540 0.593866000 C26 C 0.311246500 1.176991630 0.532337800 C27 C 0.263375060 1.276551070 0.518514830 C28 C 0.219995660 1.258398960 0.607534780 C29 C 0.401720800 0.683785430 0.844400450 C30 C 0.372469560 0.681747170 0.894850540 C31 C 0.294214550 0.853693740 0.863590770 C32 C 0.845732760 0.934778800 0.769430350 C33 C 0.963017860 0.914833500 0.778306940 C34 C 0.876673900 0.784069600 0.698599990 C35 C 0.081801440 0.655064710 0.505621670 C36 C 0.041731080 0.577517120 0.460150560 C37 C 0.249836110 0.554554850 0.482131400 H1 H 0.678632900 0.691480160 0.620096140 H2 H 0.619475270 0.962725260 0.747000910 H3 H 0.472541590 0.616021700 0.548923220 H4 H 0.172052100 0.798852690 0.592517590 H5 H 0.257012390 1.005110020 0.783518350 H6 H 0.450951830 0.700080620 0.747511170 H7 H 0.232589350 1.138161590 0.699322960 H8 H 0.397892770 0.988920800 0.564714140 H9 H 0.252225170 0.916988460 0.873944970 H10 H 0.443443280 0.616897200 0.837816370 H11 H 0.346225880 1.146879430 0.502487200 H12 H 0.182910610 1.295091640 0.634733920 H13 H 0.184971940 1.380783570 0.551035100 H14 H 0.296423180 0.772802990 0.935675450 H15 H 0.108854620 0.476170200 0.419991720 H16 H 0.310027400 0.512125630 0.470486640 H17 H 0.014923240 0.693110130 0.513992440 H18 H 1.050514490 0.820948010 0.745181200 H19 H 0.895645120 0.726548050 0.672720510 H20 H 0.835816910 0.993693980 0.797464550 N1 N 0.317709690 0.772952950 0.900227200 N2 N 0.219148440 1.310492660 0.560138710 N3 N 0.968204650 0.836040150 0.739504350 N4 N 0.135629550 0.531210440 0.451980990 O1 O 0.256474290 1.332693190 0.477376420 O2 O 0.388208720 0.614461700 0.931806000 O3 O 1.054194280 0.955400950 0.813414700 O4 O -0.058265370 0.548089070 0.429237360 #END data_SH1_01092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.3257 _cell_length_b 8.5731 _cell_length_c 19.8133 _cell_angle_alpha 102.0512 _cell_angle_beta 109.3693 _cell_angle_gamma 106.745 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.903003620 0.803476320 0.216840230 C2 C 0.898659910 0.894638020 0.290545000 C3 C 0.784899560 0.818357090 0.287783320 C4 C 0.762001820 0.880380420 0.347926680 C5 C 0.850968120 1.020642260 0.413305630 C6 C 0.965673130 1.098060990 0.416491640 C7 C 0.985367020 1.027984730 0.351651880 C8 C 0.779582800 0.667009800 0.171701350 C9 C 0.711986670 0.678965270 0.215013640 C10 C 0.599003390 0.568758550 0.185246850 C11 C 0.548368430 0.442106840 0.111293530 C12 C 0.615871140 0.429313170 0.067369130 C13 C 0.734510020 0.548441580 0.101282780 C14 C 0.938590570 0.926468500 0.175196030 C15 C 1.040280260 0.919790350 0.165570000 C16 C 1.086822240 1.019823690 0.129692320 C17 C 1.034440130 1.130616220 0.101862580 C18 C 0.932074610 1.138006510 0.111340900 C19 C 0.886421550 1.030082170 0.149538110 C20 C 0.995202250 0.725806990 0.229939030 C21 C 1.074948260 0.796923080 0.199093500 C22 C 1.164329820 0.745150630 0.204638380 C23 C 1.178347050 0.620716090 0.241011890 C24 C 1.098422830 0.548572570 0.272188800 C25 C 1.005695910 0.607360300 0.264869960 C26 C 1.112789790 0.428149440 0.307312530 C27 C 1.204528840 0.368098020 0.315139940 C28 C 1.267238220 0.563731940 0.248228760 C29 C 0.882014680 1.245740240 0.084170500 C30 C 0.926207160 1.354076750 0.046024790 C31 C 1.077865390 1.234581420 0.065117860 C32 C 1.051212070 1.233865570 0.480078880 C33 C 1.033242430 1.305333560 0.545138260 C34 C 0.832598390 1.088537730 0.475766370 C35 C 0.565996290 0.306175290 -0.004197170 C36 C 0.448087990 0.186536290 -0.038882010 C37 C 0.434458700 0.327322750 0.078399220 H1 H 0.677277280 0.825347770 0.347263860 H2 H 1.070386310 1.084089760 0.353019270 H3 H 0.546376210 0.575069890 0.216619100 H4 H 0.786176060 0.540819650 0.069360400 H5 H 1.163159190 1.017188390 0.121746020 H6 H 0.810127880 1.033900370 0.157128590 H7 H 1.225406320 0.796595930 0.181936530 H8 H 0.945245130 0.554958860 0.287777100 H9 H 1.153768310 1.237264110 0.055587370 H10 H 0.805805700 1.252199260 0.090926550 H11 H 1.053790670 0.373651900 0.330708310 H12 H 1.330704470 0.610554750 0.226673340 H13 H 1.343727220 0.405570190 0.287774650 H14 H 1.059213920 1.413289170 0.012671390 H15 H 0.305567070 0.125932530 -0.014928210 H16 H 0.377894200 0.327650040 0.107036200 H17 H 0.615475570 0.295564110 -0.037362220 H18 H 0.903661370 1.269464380 0.582008560 H19 H 0.749852970 1.038808390 0.478273090 H20 H 1.136878000 1.292408780 0.483030850 N1 N 1.026817100 1.337564920 0.039514230 N2 N 1.278356300 0.446560810 0.282734060 N3 N 0.917883740 1.220549030 0.536511270 N4 N 0.389078390 0.209475340 0.008729930 O1 O 1.225640100 0.263046350 0.344801530 O2 O 0.889564380 1.453627300 0.019843290 O3 O 1.101723340 1.424182450 0.603995000 O4 O 0.395144070 0.073224100 -0.101212700 #END data_SH1_01093 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.0452 _cell_length_b 19.6252 _cell_length_c 20.285 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620601520 0.250032730 0.293322790 C2 C 0.689252530 0.204200760 0.331936680 C3 C 0.786717510 0.221968610 0.316981570 C4 C 0.859731260 0.187290890 0.346193560 C5 C 0.839121350 0.133546670 0.391446170 C6 C 0.741200160 0.115381230 0.406739820 C7 C 0.666868510 0.153476860 0.374657790 C8 C 0.689271000 0.295863060 0.254723830 C9 C 0.786729120 0.278099420 0.269704990 C10 C 0.859755850 0.312776100 0.240505950 C11 C 0.839163700 0.366514150 0.195242630 C12 C 0.741249150 0.384675970 0.179925130 C13 C 0.666903970 0.346581830 0.211993000 C14 C 0.551944760 0.210126540 0.248982860 C15 C 0.454481990 0.225571800 0.266187530 C16 C 0.381466520 0.195368520 0.232646210 C17 C 0.402075300 0.148600680 0.180644410 C18 C 0.499994900 0.132812300 0.163051270 C19 C 0.574327840 0.165980980 0.199899050 C20 C 0.551937400 0.289933250 0.337664870 C21 C 0.454477270 0.274438340 0.320492250 C22 C 0.381453420 0.304611290 0.354049830 C23 C 0.402049070 0.351397910 0.406037180 C24 C 0.499963950 0.367241780 0.423595080 C25 C 0.574307260 0.334105720 0.386729380 C26 C 0.519125950 0.412621070 0.474032060 C27 C 0.446103950 0.446086280 0.511271480 C28 C 0.330962140 0.383389310 0.441637030 C29 C 0.519171740 0.087448940 0.112603870 C30 C 0.446160170 0.053942880 0.075389270 C31 C 0.330998490 0.116579390 0.145060230 C32 C 0.722023650 0.063241530 0.450631680 C33 C 0.795034350 0.024760980 0.483033200 C34 C 0.910197450 0.096761790 0.422421480 C35 C 0.722089430 0.436808640 0.136021700 C36 C 0.795114640 0.475283810 0.103630170 C37 C 0.910252730 0.403291570 0.164273150 H1 H 0.933545850 0.199644570 0.335795230 H2 H 0.593414960 0.140643320 0.385467530 H3 H 0.933566120 0.300427400 0.250923260 H4 H 0.593453760 0.359410470 0.201168770 H5 H 0.307652490 0.206102620 0.244610510 H6 H 0.647782750 0.154823510 0.187473410 H7 H 0.307642450 0.293836410 0.342111380 H8 H 0.647757530 0.345308280 0.399130170 H9 H 0.256133560 0.125336420 0.154818230 H10 H 0.591799820 0.075349770 0.099115500 H11 H 0.591749750 0.424765630 0.487493700 H12 H 0.256099630 0.374590790 0.431903950 H13 H 0.299883550 0.450370240 0.516126880 H14 H 0.299940860 0.049580670 0.070580430 H15 H 0.941335640 0.480260440 0.099443850 H16 H 0.985114130 0.393213020 0.172767920 H17 H 0.649466290 0.450731130 0.124279610 H18 H 0.941255160 0.019777130 0.487239200 H19 H 0.985062350 0.106840310 0.413940880 H20 H 0.649396160 0.049316390 0.462358470 N1 N 0.352452350 0.072806440 0.096382480 N2 N 0.352402120 0.427176300 0.490304860 N3 N 0.888743280 0.046452240 0.464775720 N4 N 0.888815090 0.453596460 0.121910090 O1 O 0.454447780 0.486771690 0.556499340 O2 O 0.454516130 0.013253840 0.030167760 O3 O 0.786675470 -0.021988120 0.522393850 O4 O 0.786774210 0.522022230 0.064262880 #END data_SH1_01094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.8806 _cell_length_b 8.8932 _cell_length_c 33.5369 _cell_angle_alpha 90.0 _cell_angle_beta 64.5453 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093073460 0.891143140 0.582484900 C2 C 0.138765230 0.947705240 0.537425590 C3 C 0.198469970 0.927364470 0.533468250 C4 C 0.246188020 0.970436800 0.495740610 C5 C 0.236678590 1.035485160 0.460371130 C6 C 0.176714200 1.056299690 0.464117100 C7 C 0.127961250 1.009049240 0.504543390 C8 C 0.133061710 0.836341540 0.603832310 C9 C 0.194977830 0.859163650 0.574130030 C10 C 0.238380390 0.817965000 0.586641870 C11 C 0.222181900 0.752407670 0.629127820 C12 C 0.159956110 0.729096780 0.659197910 C13 C 0.115943470 0.774439770 0.644443280 C14 C 0.048456160 1.012252990 0.609622760 C15 C -0.011663090 0.963737860 0.620504670 C16 C -0.058566230 1.055112520 0.644667970 C17 C -0.047795690 1.198386000 0.659047590 C18 C 0.012592870 1.247962780 0.648222370 C19 C 0.060450930 1.147528810 0.622689120 C20 C 0.052011580 0.768271270 0.579047520 C21 C -0.009485980 0.814341610 0.601781030 C22 C -0.053700630 0.721128790 0.602809030 C23 C -0.038763340 0.578362700 0.581329900 C24 C 0.023033400 0.531233730 0.558385600 C25 C 0.067938270 0.633536890 0.558273900 C26 C 0.037014150 0.392738910 0.537685500 C27 C -0.007051190 0.289439030 0.537438510 C28 C -0.081687160 0.479595200 0.581314610 C29 C 0.022532280 1.386930010 0.662314610 C30 C -0.024515940 1.488404830 0.687744450 C31 C -0.093571580 1.295364950 0.683585640 C32 C 0.167998580 1.119425810 0.429667890 C33 C 0.215951070 1.167131320 0.389193430 C34 C 0.283318410 1.081103570 0.421457920 C35 C 0.144751870 0.665501180 0.700269200 C36 C 0.187917040 0.619680820 0.715529250 C37 C 0.264244430 0.708632580 0.643496640 H1 H 0.291473780 0.956372480 0.491945200 H2 H 0.082931080 1.023694400 0.507924720 H3 H 0.285204020 0.833905660 0.564946070 H4 H 0.069314410 0.757923160 0.666426160 H5 H -0.104140620 1.021310170 0.653275820 H6 H 0.105782870 1.182612250 0.614300290 H7 H -0.100232690 0.753084450 0.619658150 H8 H 0.114263650 0.600281260 0.541330500 H9 H -0.139890360 1.267602110 0.693137680 H10 H 0.067305420 1.424897070 0.654438540 H11 H 0.082866650 0.356579450 0.520515850 H12 H -0.128786650 0.505486560 0.597582800 H13 H -0.098087040 0.274366560 0.560982570 H14 H -0.115939870 1.499818360 0.714632990 H15 H 0.278839590 0.615515190 0.693892200 H16 H 0.311581790 0.721838340 0.623269930 H17 H 0.098570860 0.647662960 0.722899800 H18 H 0.307494630 1.175065180 0.360338860 H19 H 0.329401430 1.069815870 0.415832150 H20 H 0.123551730 1.135410170 0.432117180 N1 N -0.082140380 1.429497180 0.696674160 N2 N -0.066356120 0.345997430 0.560831230 N3 N 0.273067790 1.141973000 0.388725510 N4 N 0.247732900 0.647227570 0.683636480 O1 O -0.000029310 0.165148170 0.520400270 O2 O -0.021117820 1.612912390 0.701895610 O3 O 0.213649380 1.223838680 0.356777040 O4 O 0.179799250 0.562785810 0.750829260 #END data_SH1_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 8.3873 _cell_length_b 38.4783 _cell_length_c 13.9759 _cell_angle_alpha 90.0 _cell_angle_beta 121.7871 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782547280 0.365419600 0.462330260 C2 C 0.731375650 0.359098390 0.551313120 C3 C 0.873923870 0.373425080 0.658376560 C4 C 0.856060310 0.370657650 0.749743700 C5 C 0.696094760 0.353564110 0.738733620 C6 C 0.552053690 0.339082640 0.631241500 C7 C 0.577471420 0.342687210 0.537574070 C8 C 0.969526110 0.384883360 0.530014790 C9 C 1.019745200 0.389216140 0.645333410 C10 C 1.182047260 0.405960410 0.720582490 C11 C 1.301275700 0.419106360 0.684589390 C12 C 1.251641750 0.414841720 0.568657580 C13 C 1.079180690 0.397008000 0.492701020 C14 C 0.796787600 0.331859770 0.408073310 C15 C 0.668470870 0.332988470 0.287551830 C16 C 0.658380940 0.305577560 0.222465260 C17 C 0.775143870 0.275911160 0.274198330 C18 C 0.904636160 0.274592650 0.395449360 C19 C 0.909896610 0.304137580 0.460247930 C20 C 0.632454350 0.385836970 0.359919020 C21 C 0.567838680 0.366040050 0.258065470 C22 C 0.433403140 0.379465960 0.156543940 C23 C 0.357447050 0.413080790 0.151816570 C24 C 0.421799990 0.433156750 0.253978900 C25 C 0.563678900 0.417849850 0.358796340 C26 C 0.347291350 0.465685250 0.248462330 C27 C 0.206022810 0.481342820 0.144952300 C28 C 0.221131850 0.427926330 0.051403730 C29 C 1.017105600 0.245737910 0.444702590 C30 C 1.013827740 0.216092860 0.381613590 C31 C 0.770769130 0.247451570 0.212424640 C32 C 0.397696450 0.322575740 0.621495350 C33 C 0.369983320 0.318735540 0.713746130 C34 C 0.670867960 0.350016190 0.828382410 C35 C 1.368098480 0.427674700 0.534670690 C36 C 1.540250070 0.445488750 0.609033180 C37 C 1.467120560 0.436255940 0.757139290 H1 H 0.961156130 0.381197530 0.831084300 H2 H 0.471468900 0.332048360 0.456755630 H3 H 1.222946450 0.409552930 0.807662220 H4 H 1.039890860 0.393584390 0.405920950 H5 H 0.563171700 0.305781720 0.131767890 H6 H 1.005600570 0.303614540 0.550789260 H7 H 0.382489190 0.365122290 0.078826350 H8 H 0.613386150 0.432445660 0.435846830 H9 H 0.678613520 0.246216070 0.121722820 H10 H 1.113969520 0.244495530 0.534871800 H11 H 0.394207790 0.480841960 0.323998930 H12 H 0.165086300 0.414820630 -0.028707600 H13 H 0.052327440 0.470267620 -0.024473700 H14 H 0.878071090 0.199158420 0.217415650 H15 H 1.697813740 0.460881740 0.774698800 H16 H 1.514981640 0.440585540 0.844892180 H17 H 1.332460080 0.424638640 0.448579160 H18 H 0.501665450 0.331327180 0.881727810 H19 H 0.771089190 0.360016840 0.911450260 H20 H 0.289681140 0.311708380 0.541873740 N1 N 0.882210730 0.219890880 0.263315830 N2 N 0.152154760 0.459595890 0.049446700 N3 N 0.519002520 0.333806930 0.815611250 N4 N 1.576573660 0.448356970 0.720978480 O1 O 0.130461140 0.509662770 0.129923690 O2 O 1.105892320 0.189370590 0.415695280 O3 O 0.240308830 0.304782020 0.715086270 O4 O 1.653414380 0.457838150 0.588646180 #END data_SH1_01096 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2703 _cell_length_b 34.0663 _cell_length_c 23.1982 _cell_angle_alpha 90.0 _cell_angle_beta 99.8832 _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 0.299582440 0.859257870 0.931170700 C2 C 0.402585120 0.847707760 0.975199640 C3 C 0.373306980 0.820471060 1.017780700 C4 C 0.453041950 0.806348240 1.061225480 C5 C 0.565125090 0.818652630 1.064250660 C6 C 0.595211240 0.846056930 1.021544960 C7 C 0.508133010 0.860066860 0.976641910 C8 C 0.208370210 0.835710070 0.953158370 C9 C 0.254384110 0.813122380 1.004281940 C10 C 0.187183800 0.789919100 1.031046360 C11 C 0.071561900 0.788149740 1.008218130 C12 C 0.024663990 0.810802240 0.956779590 C13 C 0.098979570 0.834792350 0.930206070 C14 C 0.277870390 0.903613480 0.928741560 C15 C 0.275698760 0.918133330 0.870037180 C16 C 0.257484230 0.957079500 0.858072640 C17 C 0.240652760 0.983242100 0.903828000 C18 C 0.242718160 0.968838010 0.963016880 C19 C 0.262236660 0.927559760 0.973339390 C20 C 0.309533560 0.849998220 0.867581850 C21 C 0.295091250 0.885303140 0.832587300 C22 C 0.300841270 0.883686140 0.774349990 C23 C 0.321166270 0.846990250 0.748399690 C24 C 0.335782790 0.811335360 0.783346130 C25 C 0.328950290 0.814610170 0.844492610 C26 C 0.355443900 0.775947650 0.757781410 C27 C 0.362530480 0.772111810 0.697015800 C28 C 0.327831570 0.843650560 0.689694320 C29 C 0.226313120 0.994424740 1.007009230 C30 C 0.206784420 1.035589720 0.997578350 C31 C 0.221853920 1.022920500 0.894194770 C32 C 0.704005710 0.857787600 1.024875770 C33 C 0.791780160 0.844166930 1.069237610 C34 C 0.649143650 0.805303920 1.107273930 C35 C -0.087423870 0.808874740 0.935024150 C36 C -0.162663360 0.785172850 0.960872150 C37 C -0.000256720 0.765167040 1.033545830 H1 H 0.433203430 0.785865220 1.093739560 H2 H 0.529028510 0.880518380 0.944414900 H3 H 0.219694330 0.772667210 1.069498770 H4 H 0.065479590 0.851890150 0.891812010 H5 H 0.255463520 0.968722160 0.814349520 H6 H 0.264070370 0.916290800 1.017211840 H7 H 0.290284730 0.909779030 0.747111220 H8 H 0.339629000 0.788325690 0.871233700 H9 H 0.218946670 1.036162600 0.851483960 H10 H 0.227681330 0.984004270 1.051210170 H11 H 0.366443640 0.749237600 0.783399490 H12 H 0.317980920 0.868681840 0.660433020 H13 H 0.351820210 0.806576260 0.623408720 H14 H 0.192571010 1.075878370 0.930612600 H15 H -0.160668120 0.747151060 1.029972400 H16 H 0.027520670 0.747352340 1.071960230 H17 H -0.123166030 0.825617070 0.896763660 H18 H 0.814882460 0.807447870 1.140733320 H19 H 0.634217400 0.784849840 1.140839940 H20 H 0.727281720 0.878171520 0.993309180 N1 N 0.206278080 1.046856150 0.938062460 N2 N 0.347056470 0.808750370 0.666444880 N3 N 0.753870370 0.817376110 1.109068370 N4 N -0.108666130 0.764060660 1.011134740 O1 O 0.379410780 0.742640480 0.669845100 O2 O 0.191347390 1.060792710 1.032777830 O3 O 0.890092460 0.852425030 1.076469920 O4 O -0.262404440 0.781188260 0.945618070 #END data_SH1_01097 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8279 _cell_length_b 10.1269 _cell_length_c 48.3839 _cell_angle_alpha 90.0 _cell_angle_beta 127.4292 _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 0.472810630 1.177681040 0.401571280 C2 C 0.530346400 1.270888790 0.425658220 C3 C 0.574882430 1.212465810 0.459749050 C4 C 0.629762090 1.279200710 0.485349520 C5 C 0.642752040 1.406654280 0.478206310 C6 C 0.598150800 1.466076760 0.443955900 C7 C 0.541033970 1.391712870 0.417888750 C8 C 0.489248280 1.059808350 0.425547880 C9 C 0.549719110 1.083210580 0.459680910 C10 C 0.573508560 0.990241640 0.485196350 C11 C 0.538319190 0.870197600 0.477919780 C12 C 0.477423370 0.845959950 0.443626590 C13 C 0.454450400 0.947030130 0.417655150 C14 C 0.406387620 1.239996480 0.386491120 C15 C 0.365313380 1.238190040 0.348907670 C16 C 0.303712150 1.289146400 0.330123440 C17 C 0.280284430 1.343994250 0.347831560 C18 C 0.321347190 1.346144440 0.385652710 C19 C 0.385852940 1.291243730 0.404231600 C20 C 0.465269920 1.140053270 0.368586510 C21 C 0.401369810 1.176995730 0.337943970 C22 C 0.384318350 1.152346950 0.305612420 C23 C 0.429932280 1.090052300 0.302326550 C24 C 0.494333280 1.052589750 0.333050270 C25 C 0.509899680 1.080703930 0.366510100 C26 C 0.538144770 0.992322430 0.329576740 C27 C 0.523537770 0.963562910 0.296504660 C28 C 0.415278950 1.062789740 0.270262590 C29 C 0.298180680 1.399487360 0.402545280 C30 C 0.234142620 1.454577480 0.384503650 C31 C 0.218372210 1.396866800 0.330136310 C32 C 0.611187670 1.589572980 0.437313430 C33 C 0.667762750 1.665058020 0.462919250 C34 C 0.697525940 1.478583390 0.503132580 C35 C 0.443730120 0.729359370 0.436852570 C36 C 0.465819600 0.627647540 0.462361810 C37 C 0.560122280 0.772738840 0.502754390 H1 H 0.663985130 1.237493100 0.511169540 H2 H 0.507224970 1.434464480 0.392194880 H3 H 0.618812030 1.005422610 0.511045520 H4 H 0.409124020 0.930677840 0.391931700 H5 H 0.271896360 1.288987460 0.301874950 H6 H 0.417168440 1.292002320 0.432448320 H7 H 0.336632500 1.179122880 0.282190040 H8 H 0.557698980 1.053450270 0.389711760 H9 H 0.184525890 1.399367630 0.301964530 H10 H 0.328346080 1.401565070 0.430685690 H11 H 0.586202540 0.964045140 0.352276210 H12 H 0.368490600 1.087284550 0.246027770 H13 H 0.447998240 0.984524330 0.244352570 H14 H 0.152189670 1.486336200 0.334297910 H15 H 0.542349760 0.589915250 0.513535270 H16 H 0.604967610 0.782497790 0.528969750 H17 H 0.398360810 0.710341520 0.411416830 H18 H 0.748761020 1.650263530 0.514105110 H19 H 0.733335800 1.441926890 0.529323000 H20 H 0.578311670 1.634688510 0.411910370 N1 N 0.197607110 1.447810100 0.347468850 N2 N 0.459142670 1.004107280 0.267943570 N3 N 0.708517680 1.598276680 0.495690090 N4 N 0.526022210 0.660756970 0.495185300 O1 O 0.558062980 0.911121490 0.290296680 O2 O 0.208615990 1.504028140 0.396556540 O3 O 0.684214590 1.774202250 0.460055210 O4 O 0.440368360 0.521520340 0.459382540 #END data_SH1_01098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 33.9859 _cell_length_b 12.3598 _cell_length_c 15.9885 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.102967240 0.162796190 0.059852320 C2 C 0.122528590 0.272010620 0.078423230 C3 C 0.161730580 0.274921860 0.043533040 C4 C 0.184477710 0.365231240 0.052884980 C5 C 0.169294140 0.456403140 0.097234030 C6 C 0.129864390 0.454060920 0.132518430 C7 C 0.107089820 0.357006100 0.120929130 C8 C 0.135184460 0.103661140 0.010637900 C9 C 0.169479320 0.171838820 0.002021000 C10 C 0.201799390 0.134784360 -0.039919840 C11 C 0.201449030 0.028582180 -0.075064400 C12 C 0.167037220 -0.040494520 -0.066639710 C13 C 0.133750740 0.002342370 -0.021873260 C14 C 0.089967640 0.102184460 0.138861650 C15 C 0.048216370 0.080489460 0.135937600 C16 C 0.030434840 0.026965570 0.200425750 C17 C 0.053321570 -0.007277610 0.270486140 C18 C 0.095357660 0.014267850 0.273859080 C19 C 0.112675380 0.070932430 0.204339070 C20 C 0.064184570 0.173357100 0.011487170 C21 C 0.032428130 0.124074390 0.057943200 C22 C -0.004862090 0.124405290 0.026065660 C23 C -0.012208820 0.173636150 -0.053202720 C24 C 0.019606950 0.223392370 -0.100316070 C25 C 0.058355570 0.220878180 -0.063996840 C26 C 0.012171050 0.270864310 -0.177024280 C27 C -0.026187520 0.274164820 -0.214167150 C28 C -0.049361170 0.176325050 -0.088424240 C29 C 0.117252180 -0.019253500 0.342000090 C30 C 0.100539810 -0.075726010 0.411760200 C31 C 0.036863710 -0.061747840 0.337453330 C32 C 0.115444920 0.542795490 0.175365210 C33 C 0.137669390 0.640069140 0.187535950 C34 C 0.191022570 0.549860110 0.108581600 C35 C 0.167003710 -0.143215340 -0.100920090 C36 C 0.199845670 -0.187236980 -0.145672580 C37 C 0.233328510 -0.013038290 -0.118125950 H1 H 0.214015210 0.369459980 0.027276920 H2 H 0.077620550 0.353800410 0.146808310 H3 H 0.227924740 0.184392540 -0.047263510 H4 H 0.107828000 -0.048019770 -0.014963670 H5 H -0.000875660 0.009682250 0.199746820 H6 H 0.143985080 0.087720010 0.205769870 H7 H -0.029222890 0.087937910 0.059716370 H8 H 0.082445240 0.257577490 -0.098244020 H9 H 0.005797800 -0.081190560 0.340168500 H10 H 0.148558150 -0.003629960 0.345125520 H11 H 0.035641450 0.308122130 -0.212596750 H12 H -0.074759100 0.141249840 -0.057697330 H13 H -0.082731840 0.224816450 -0.188421750 H14 H 0.046802240 -0.132863990 0.451329940 H15 H 0.255669300 -0.143067520 -0.181979830 H16 H 0.260165930 0.032769190 -0.127378360 H17 H 0.141542970 -0.195280060 -0.095005440 H18 H 0.192117990 0.702535710 0.158593330 H19 H 0.220641880 0.558652210 0.084421090 H20 H 0.086137100 0.541892410 0.201868350 N1 N 0.059102570 -0.093017440 0.402546870 N2 N -0.055423770 0.223207620 -0.163099410 N3 N 0.175995820 0.634408640 0.150581460 N4 N 0.232183620 -0.113231380 -0.150546800 O1 O -0.036188140 0.313516430 -0.280972900 O2 O 0.116836460 -0.108978770 0.474841150 O3 O 0.128070720 0.722859590 0.223978740 O4 O 0.203149450 -0.276117070 -0.178374670 #END data_SH1_01099 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.2832 _cell_length_b 25.8911 _cell_length_c 27.1836 _cell_angle_alpha 90.0 _cell_angle_beta 69.2387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.090419140 0.121854360 0.932650100 C2 C 0.007521090 0.088126890 0.920239280 C3 C -0.064877700 0.064478460 0.967757030 C4 C -0.145345410 0.032720960 0.965621000 C5 C -0.157351560 0.023092250 0.916270890 C6 C -0.084789620 0.046760540 0.868282310 C7 C -0.001352220 0.079910940 0.872649540 C8 C 0.057626910 0.114937870 0.992324330 C9 C -0.034200990 0.080898340 1.011897670 C10 C -0.076767220 0.069430410 1.064299660 C11 C -0.030040400 0.091248390 1.099467170 C12 C 0.062390690 0.125539220 1.080050120 C13 C 0.104209100 0.136394500 1.024510060 C14 C 0.207204300 0.105979470 0.902069970 C15 C 0.266443430 0.148852670 0.871196140 C16 C 0.372548600 0.143074760 0.840799170 C17 C 0.424314150 0.094540780 0.839763710 C18 C 0.365204570 0.051218840 0.870737340 C19 C 0.253597030 0.059300240 0.902100380 C20 C 0.089309240 0.178374650 0.915957570 C21 C 0.194251290 0.193182280 0.879698420 C22 C 0.211159040 0.242176970 0.859804290 C23 C 0.124692740 0.278520100 0.875037620 C24 C 0.018854680 0.263893630 0.911514830 C25 C 0.005229010 0.211815640 0.931352270 C26 C -0.064338790 0.299388760 0.926005500 C27 C -0.052320660 0.351376710 0.906677680 C28 C 0.137260050 0.328597770 0.856119970 C29 C 0.416107980 0.004380760 0.869455380 C30 C 0.527092480 -0.004395280 0.838485920 C31 C 0.531495530 0.086532760 0.809724760 C32 C -0.097116360 0.037174070 0.820690220 C33 C -0.179646580 0.004300570 0.815567100 C34 C -0.237327140 -0.008711830 0.911814570 C35 C 0.107025190 0.146465910 1.114445940 C36 C 0.066529810 0.136111970 1.169832090 C37 C -0.069824750 0.080968340 1.152854360 H1 H -0.200778190 0.014488020 1.000741530 H2 H 0.053506540 0.097898900 0.837273690 H3 H -0.145711240 0.043974190 1.079991690 H4 H 0.173115010 0.161883730 1.009320200 H5 H 0.418832040 0.174672600 0.817247460 H6 H 0.208232110 0.027427520 0.925451910 H7 H 0.289217690 0.254262470 0.832510620 H8 H -0.073144270 0.200220800 0.958600250 H9 H 0.581594720 0.116645320 0.785470150 H10 H 0.372847660 -0.028106550 0.892363520 H11 H -0.143422120 0.288897500 0.953128530 H12 H 0.213275200 0.342790200 0.828805420 H13 H 0.064424450 0.398574780 0.857061030 H14 H 0.656668530 0.034941720 0.787382520 H15 H -0.053927860 0.094287380 1.224076320 H16 H -0.138402280 0.055861900 1.170696550 H17 H 0.175828800 0.172031450 1.100399800 H18 H -0.305552580 -0.040437350 0.861978220 H19 H -0.294890000 -0.027920900 0.945507170 H20 H -0.043547770 0.054597360 0.784741130 N1 N 0.578128810 0.040464080 0.809502680 N2 N 0.054499790 0.361974310 0.871117560 N3 N -0.246738690 -0.017087420 0.864876310 N4 N -0.024271570 0.102034810 1.185028560 O1 O -0.119473760 0.385818390 0.916625400 O2 O 0.580172690 -0.043780220 0.834282760 O3 O -0.198148180 -0.006907910 0.775934560 O4 O 0.099108860 0.152255500 1.203712820 #END data_SH1_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 41.4476 _cell_length_b 12.2155 _cell_length_c 13.4654 _cell_angle_alpha 90.0 _cell_angle_beta 71.9935 _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 0.370638280 0.663577490 0.029152780 C2 C 0.351168160 0.670855740 0.146071930 C3 C 0.345053390 0.562582690 0.191198760 C4 C 0.328000230 0.550177020 0.295016560 C5 C 0.316299570 0.644632250 0.358393930 C6 C 0.322361970 0.753865180 0.313518350 C7 C 0.340450360 0.762504250 0.203761820 C8 C 0.374986620 0.539594760 0.012339730 C9 C 0.359640170 0.482207400 0.109311860 C10 C 0.360610990 0.370494880 0.111953660 C11 C 0.376844720 0.311056270 0.018538100 C12 C 0.392344740 0.368260730 -0.079348640 C13 C 0.390628990 0.485979330 -0.077974790 C14 C 0.352006110 0.717863790 -0.040139950 C15 C 0.372887260 0.802312730 -0.103685010 C16 C 0.361107580 0.861307120 -0.171456640 C17 C 0.328132350 0.838991450 -0.179033040 C18 C 0.306974210 0.754113560 -0.115327740 C19 C 0.320557600 0.694310880 -0.045153840 C20 C 0.404392600 0.726015030 -0.001639330 C21 C 0.404964870 0.807306960 -0.080107090 C22 C 0.432819160 0.872476880 -0.118745660 C23 C 0.461261400 0.859744440 -0.081162170 C24 C 0.460867600 0.778099650 -0.002197070 C25 C 0.430919830 0.711493680 0.035958170 C26 C 0.488546680 0.766452720 0.033675820 C27 C 0.518566600 0.831975480 -0.003349630 C28 C 0.490100390 0.923470590 -0.117490140 C29 C 0.275077350 0.733153410 -0.123276460 C30 C 0.261128610 0.791804880 -0.192641990 C31 C 0.314941210 0.896134700 -0.246291340 C32 C 0.310918540 0.844797470 0.375590190 C33 C 0.292874660 0.837828550 0.484940800 C34 C 0.298909850 0.636881450 0.463862400 C35 C 0.408005050 0.309909180 -0.169370170 C36 C 0.409964620 0.192764810 -0.172264740 C37 C 0.378574710 0.197982140 0.016701460 H1 H 0.323082490 0.469755080 0.330801070 H2 H 0.345205100 0.843312060 0.168947810 H3 H 0.349275730 0.325452070 0.183785810 H4 H 0.402048800 0.530026840 -0.150247440 H5 H 0.376290600 0.925170530 -0.220042910 H6 H 0.305138070 0.630716660 0.002975470 H7 H 0.433882850 0.934141120 -0.177709350 H8 H 0.430174000 0.650169550 0.094852470 H9 H 0.328940310 0.960682210 -0.296606800 H10 H 0.259127450 0.670153050 -0.076220390 H11 H 0.488513060 0.705938260 0.092436220 H12 H 0.492579050 0.986237530 -0.176257520 H13 H 0.537502230 0.956769390 -0.107765440 H14 H 0.274377270 0.915671050 -0.301284880 H15 H 0.395154700 0.061361070 -0.072942790 H16 H 0.367711540 0.148787390 0.085977180 H17 H 0.419618720 0.351690290 -0.242632460 H18 H 0.275476690 0.720688300 0.598798040 H19 H 0.293285410 0.558825410 0.503733400 H20 H 0.315298130 0.926464180 0.342968580 N1 N 0.283838000 0.873403360 -0.251810670 N2 N 0.516483430 0.909725110 -0.080724900 N3 N 0.288193680 0.727132360 0.521607740 N4 N 0.394011060 0.144184410 -0.072312750 O1 O 0.544357430 0.829049840 0.022380090 O2 O 0.233498240 0.780544080 -0.206190960 O3 O 0.281642620 0.911855360 0.547041490 O4 O 0.423029930 0.132934840 -0.246537200 #END data_SH1_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 _cell_length_a 14.4246 _cell_length_b 30.698 _cell_length_c 10.392 _cell_angle_alpha 90.0 _cell_angle_beta 114.6687 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184351660 0.875946930 0.673097230 C2 C 0.088715070 0.897151580 0.675187660 C3 C 0.097402090 0.944050330 0.676075750 C4 C 0.020229450 0.969455110 0.677956780 C5 C -0.068761630 0.949405150 0.679049080 C6 C -0.078042810 0.902222750 0.678158820 C7 C 0.005379410 0.876924560 0.676159250 C8 C 0.248570520 0.915743580 0.672890550 C9 C 0.195283760 0.955434970 0.674659610 C10 C 0.239048080 0.994905510 0.674785690 C11 C 0.337470670 0.996652290 0.673147370 C12 C 0.391557520 0.956838950 0.671363490 C13 C 0.342148350 0.916090840 0.671320680 C14 C 0.238931730 0.845179270 0.798422270 C15 C 0.246105400 0.801981860 0.748125710 C16 C 0.292203360 0.769341210 0.842658350 C17 C 0.333112770 0.778186480 0.990995680 C18 C 0.326179040 0.821585250 1.042395970 C19 C 0.276874370 0.854829890 0.938479370 C20 C 0.161161460 0.845710540 0.545871040 C21 C 0.198480650 0.802306680 0.593479770 C22 C 0.185732160 0.770065870 0.496936350 C23 C 0.135432900 0.779528860 0.349168110 C24 C 0.097673140 0.823137310 0.300465390 C25 C 0.113029070 0.855945970 0.406428870 C26 C 0.049054370 0.831952630 0.157109170 C27 C 0.033064510 0.799732350 0.050109630 C28 C 0.120439450 0.748158530 0.246862320 C29 C 0.366055900 0.829804440 1.186278990 C30 C 0.415375980 0.797143730 1.291268570 C31 C 0.380570680 0.746397160 1.091344780 C32 C -0.164550520 0.883135790 0.679245550 C33 C -0.248335400 0.907769610 0.681244070 C34 C -0.149149910 0.973523110 0.680974800 C35 C 0.486842280 0.958895840 0.669773070 C36 C 0.537221500 0.999135100 0.669792360 C37 C 0.385342940 1.035688030 0.673195300 H1 H 0.024886810 1.004750170 0.678658620 H2 H -0.000207430 0.841691870 0.675462830 H3 H 0.200615190 1.025189710 0.676094950 H4 H 0.381339600 0.886064160 0.670008650 H5 H 0.298568540 0.736618450 0.807607050 H6 H 0.270991190 0.887389380 0.974850820 H7 H 0.213059680 0.737200590 0.529953830 H8 H 0.085385200 0.888655200 0.372073700 H9 H 0.389115820 0.713195240 1.062550470 H10 H 0.361302140 0.861991930 1.225645180 H11 H 0.020661880 0.864299600 0.119738880 H12 H 0.146068570 0.714838410 0.273596150 H13 H 0.062188390 0.734794840 0.034371180 H14 H 0.453004000 0.732154470 1.302982100 H15 H 0.512461730 1.065100430 0.671687300 H16 H 0.350643130 1.066900460 0.674478690 H17 H 0.527747160 0.929457990 0.668439400 H18 H -0.290469020 0.971715230 0.683385480 H19 H -0.148702280 1.008823370 0.681746320 H20 H -0.172226530 0.848049000 0.678591950 N1 N 0.418373780 0.755638300 1.230222690 N2 N 0.072851230 0.757975120 0.108576220 N3 N -0.231950720 0.953794960 0.681977590 N4 N 0.477959830 1.036362330 0.671617930 O1 O -0.008516070 0.803709710 -0.078553640 O2 O 0.453127520 0.800583980 1.420158350 O3 O -0.327928550 0.894580170 0.682330360 O4 O 0.620635810 1.004905470 0.668499770 #END data_SH1_01102 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 40.1811 _cell_length_b 12.3272 _cell_length_c 9.0386 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123947720 0.022855530 0.285993580 C2 C 0.157285330 0.068579810 0.231771490 C3 C 0.157927820 0.185098910 0.248820490 C4 C 0.185452830 0.242495080 0.207113540 C5 C 0.213483470 0.186723160 0.146751910 C6 C 0.213016800 0.069461140 0.129269770 C7 C 0.183425260 0.012764200 0.174907560 C8 C 0.105624340 0.125702740 0.335816130 C9 C 0.126295010 0.220076680 0.312539580 C10 C 0.114736250 0.320687930 0.349566110 C11 C 0.082199310 0.331883170 0.411228710 C12 C 0.061253930 0.237263870 0.434971000 C13 C 0.074590480 0.133101540 0.394098010 C14 C 0.105150800 -0.041245090 0.166970450 C15 C 0.098889170 -0.150659730 0.217063490 C16 C 0.082369500 -0.221960740 0.127673380 C17 C 0.071369920 -0.187709180 -0.015098500 C18 C 0.077581230 -0.077709460 -0.066255610 C19 C 0.095089120 -0.005745020 0.032111840 C20 C 0.127739220 -0.061625200 0.409418660 C21 C 0.112721910 -0.163140620 0.365520880 C22 C 0.113294350 -0.249866550 0.459558410 C23 C 0.128787090 -0.239524460 0.601029450 C24 C 0.143951780 -0.137604990 0.645970330 C25 C 0.142678130 -0.048688060 0.542873560 C26 C 0.158895330 -0.128460890 0.783225130 C27 C 0.160409990 -0.216035800 0.887287150 C28 C 0.130095270 -0.324628600 0.700550170 C29 C 0.066819970 -0.045362970 -0.204720920 C30 C 0.049364490 -0.115815220 -0.304147890 C31 C 0.054537710 -0.256438350 -0.110095940 C32 C 0.240295770 0.016243820 0.070674430 C33 C 0.269957820 0.071273850 0.024637560 C34 C 0.241979310 0.240715370 0.102704010 C35 C 0.029781650 0.249005450 0.494772730 C36 C 0.016084930 0.351978170 0.536117970 C37 C 0.069244370 0.431706960 0.450701190 H1 H 0.186560480 0.330053720 0.218772880 H2 H 0.182630660 -0.074705960 0.162698980 H3 H 0.129769410 0.392849750 0.333193130 H4 H 0.059325010 0.061629470 0.411001630 H5 H 0.077356620 -0.304582830 0.162689450 H6 H 0.099946870 0.076592480 -0.004169990 H7 H 0.102192940 -0.326993970 0.429229700 H8 H 0.153855590 0.027945700 0.574500570 H9 H 0.048846310 -0.339688590 -0.081061480 H10 H 0.071313740 0.036327630 -0.243852880 H11 H 0.170255190 -0.052968160 0.817754190 H12 H 0.119442330 -0.403402400 0.676268270 H13 H 0.145683660 -0.375380250 0.905090900 H14 H 0.032166480 -0.272925980 -0.312665780 H15 H 0.029262670 0.513284690 0.537075780 H16 H 0.083108470 0.506424920 0.436861320 H17 H 0.013991610 0.179108110 0.512894850 H18 H 0.288750340 0.226374170 0.014291220 H19 H 0.244484620 0.327992520 0.111748240 H20 H 0.240205610 -0.071011460 0.057197850 N1 N 0.044476480 -0.222035190 -0.243800510 N2 N 0.144837160 -0.312613410 0.832894720 N3 N 0.267979600 0.186171970 0.046263130 N4 N 0.038553650 0.439844890 0.508502080 O1 O 0.172845570 -0.217401630 1.010636330 O2 O 0.038757470 -0.096384220 -0.428034370 O3 O 0.295384930 0.033114910 -0.028177080 O4 O -0.011167960 0.372069110 0.589441620 #END data_SH1_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 39.2506 _cell_length_b 16.2026 _cell_length_c 28.3349 _cell_angle_alpha 90.0 _cell_angle_beta 38.6549 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426388720 1.244320930 0.524281500 C2 C 0.428292580 1.184570830 0.564171520 C3 C 0.430758770 1.100286950 0.544988880 C4 C 0.432739170 1.036831930 0.574540730 C5 C 0.432350770 1.054325460 0.624350530 C6 C 0.429876240 1.139001910 0.643909980 C7 C 0.427857750 1.203621010 0.611267500 C8 C 0.428029540 1.185157090 0.480278350 C9 C 0.430601380 1.100645940 0.493614370 C10 C 0.432389290 1.037635770 0.459688030 C11 C 0.431706750 1.055821030 0.411120900 C12 C 0.429121430 1.140730030 0.397434300 C13 C 0.427303200 1.204859070 0.434529960 C14 C 0.376025700 1.300465650 0.579012830 C15 C 0.392351180 1.386147400 0.561534700 C16 C 0.353702480 1.446871980 0.603585220 C17 C 0.297258870 1.425145490 0.664708750 C18 C 0.280522800 1.339039390 0.682627610 C19 C 0.322823730 1.277420330 0.636620980 C20 C 0.473213920 1.307090880 0.473667730 C21 C 0.451862930 1.390204450 0.497029960 C22 C 0.486745170 1.455943970 0.459382040 C23 C 0.544250660 1.441989110 0.397007230 C24 C 0.566036770 1.358510600 0.373171260 C25 C 0.527570350 1.291382120 0.414694210 C26 C 0.621799910 1.345681040 0.312694290 C27 C 0.660706160 1.411692920 0.270695640 C28 C 0.581410790 1.506203000 0.356896450 C29 C 0.225748770 1.318669170 0.741941410 C30 C 0.183076060 1.379116310 0.788352140 C31 C 0.256431970 1.484039600 0.709105680 C32 C 0.429514420 1.155264350 0.692210250 C33 C 0.431497030 1.091786430 0.725245550 C34 C 0.434280030 0.992534060 0.655891380 C35 C 0.428485130 1.157664620 0.350292000 C36 C 0.430266580 1.094681000 0.312887700 C37 C 0.433438170 0.994502620 0.375330100 H1 H 0.434609450 0.972992690 0.561022290 H2 H 0.426002650 1.267144710 0.625212820 H3 H 0.434335010 0.973638270 0.468776740 H4 H 0.425363720 1.268547850 0.424991760 H5 H 0.364896400 1.511683860 0.591618810 H6 H 0.311110670 1.212884660 0.649155090 H7 H 0.471744500 1.518969280 0.475807880 H8 H 0.543074500 1.228704140 0.397717300 H9 H 0.265185300 1.549597190 0.699782450 H10 H 0.212857440 1.254770770 0.755746710 H11 H 0.638438750 1.283797420 0.294495740 H12 H 0.568795600 1.570303160 0.370743070 H13 H 0.662217140 1.538673410 0.269399410 H14 H 0.174022480 1.505376550 0.798480600 H15 H 0.434021300 0.968091950 0.303953390 H16 H 0.435398050 0.929609400 0.382311710 H17 H 0.426566010 1.220644470 0.339727180 H18 H 0.435281610 0.965132190 0.725427010 H19 H 0.436184670 0.927770400 0.644423570 H20 H 0.427682180 1.218065450 0.707130410 N1 N 0.203654840 1.461829540 0.766251470 N2 N 0.635293640 1.491268740 0.298453070 N3 N 0.433856810 1.010781050 0.702584000 N4 N 0.432748920 1.013397830 0.329928720 O1 O 0.710478750 1.407842460 0.216737130 O2 O 0.133735590 1.368505470 0.841813250 O3 O 0.431404280 1.098717010 0.768286250 O4 O 0.429919540 1.102210730 0.270360070 #END data_SH1_01104 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1536 _cell_length_b 15.8263 _cell_length_c 23.555 _cell_angle_alpha 90.0 _cell_angle_beta 105.3805 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051305630 0.262248530 0.563302010 C2 C 0.025147250 0.261217680 0.496029770 C3 C 0.035476330 0.342371940 0.471856640 C4 C 0.015713580 0.355310830 0.412426310 C5 C -0.015119900 0.288307390 0.374499360 C6 C -0.025676110 0.206456690 0.398513030 C7 C -0.003953380 0.196061610 0.461415960 C8 C 0.077670370 0.352652230 0.574958440 C9 C 0.067641880 0.398358720 0.520186800 C10 C 0.087623620 0.480470560 0.520471440 C11 C 0.118386890 0.520661190 0.575085630 C12 C 0.128642530 0.475055480 0.630385470 C13 C 0.106696870 0.388684910 0.627696630 C14 C -0.001040040 0.240667570 0.595272740 C15 C 0.019053500 0.168247270 0.633105370 C16 C -0.020589050 0.138195950 0.665818940 C17 C -0.081800730 0.178724340 0.662377200 C18 C -0.102345530 0.251646540 0.624398990 C19 C -0.058814430 0.280828810 0.590836440 C20 C 0.103444880 0.194440270 0.586935520 C21 C 0.083032180 0.139938620 0.627998640 C22 C 0.122438790 0.074906430 0.654401910 C23 C 0.183722430 0.061216700 0.641173500 C24 C 0.204591730 0.115814260 0.599890990 C25 C 0.161301830 0.183433970 0.573270720 C26 C 0.264035800 0.101995540 0.587383540 C27 C 0.307761570 0.035038830 0.613430410 C28 C 0.225520810 -0.003625330 0.666591700 C29 C -0.161722920 0.290434440 0.621393430 C30 C -0.205690730 0.262301160 0.654452170 C31 C -0.123829140 0.151006190 0.694506920 C32 C -0.055591520 0.141994020 0.361391930 C33 C -0.077538530 0.151149190 0.298694790 C34 C -0.036097320 0.297892780 0.314044840 C35 C 0.158490880 0.514571220 0.683033370 C36 C 0.180651900 0.600464810 0.686586170 C37 C 0.139569210 0.603607670 0.577964440 H1 H 0.022903990 0.415673580 0.393169820 H2 H -0.011415520 0.135449440 0.480109440 H3 H 0.080662160 0.516186860 0.479940330 H4 H 0.113932890 0.353683780 0.668496540 H5 H -0.006630660 0.083902090 0.694570020 H6 H -0.073324220 0.335126770 0.562270520 H7 H 0.108236470 0.033073580 0.685400410 H8 H 0.176058720 0.224794740 0.542379970 H9 H -0.112464250 0.097180910 0.723894770 H10 H -0.177472950 0.344752770 0.593268820 H11 H 0.280030080 0.142261390 0.556722070 H12 H 0.213907880 -0.047294760 0.697804920 H13 H 0.313190760 -0.062697660 0.672147440 H14 H -0.211602640 0.169618700 0.714100260 H15 H 0.183721020 0.700602730 0.631657050 H16 H 0.133906240 0.642280670 0.538967720 H17 H 0.166356240 0.481196570 0.724438580 H18 H -0.080176080 0.241350980 0.235187190 H19 H -0.030208580 0.356669010 0.292403130 H20 H -0.063678880 0.080832820 0.378812080 N1 N -0.181120070 0.190353230 0.690411900 N2 N 0.282883640 -0.015039190 0.653328080 N3 N -0.064965890 0.233769630 0.279420120 N4 N 0.168367140 0.639817060 0.629960400 O1 O 0.361046930 0.016891450 0.605790950 O2 O -0.258952330 0.291312590 0.655324320 O3 O -0.104345570 0.099096730 0.261830530 O4 O 0.207422310 0.641649230 0.730211320 #END data_SH1_01105 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4741 _cell_length_b 18.6412 _cell_length_c 20.5376 _cell_angle_alpha 90.0 _cell_angle_beta 49.1971 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195396290 0.266316330 0.383708170 C2 C 0.222949620 0.322721920 0.318677420 C3 C 0.324367840 0.299880930 0.232069610 C4 C 0.364260340 0.342391740 0.163877730 C5 C 0.305239600 0.409324620 0.178743090 C6 C 0.203105510 0.432664160 0.265734230 C7 C 0.164581320 0.385919430 0.335348860 C8 C 0.291907720 0.208834140 0.324987610 C9 C 0.366588160 0.230141540 0.235932950 C10 C 0.458642160 0.186484290 0.172515460 C11 C 0.480448160 0.119879610 0.194781460 C12 C 0.405655960 0.098080840 0.284275010 C13 C 0.309852840 0.145992000 0.348645690 C14 C 0.202446330 0.296013680 0.450002390 C15 C 0.087583580 0.285508500 0.536117860 C16 C 0.073874230 0.308155670 0.605263160 C17 C 0.173512420 0.342152900 0.591877280 C18 C 0.289391180 0.352903290 0.505388820 C19 C 0.299142350 0.328082180 0.434726570 C20 C 0.064261770 0.237707500 0.441164080 C21 C 0.002966690 0.249807960 0.530705930 C22 C -0.115296550 0.228346900 0.593166550 C23 C -0.177689900 0.194002000 0.569421130 C24 C -0.116584930 0.181642360 0.479431030 C25 C 0.008020610 0.205253780 0.416111180 C26 C -0.177854180 0.148340460 0.457132320 C27 C -0.301845800 0.124480240 0.519224230 C28 C -0.297378860 0.171202790 0.629932720 C29 C 0.385311710 0.385884050 0.493138320 C30 C 0.377328410 0.410943350 0.562646420 C31 C 0.164731360 0.366107100 0.659479080 C32 C 0.146598480 0.497589760 0.279419450 C33 C 0.183645580 0.544821880 0.210969090 C34 C 0.341811240 0.454465720 0.112153000 C35 C 0.427539210 0.033461500 0.305138630 C36 C 0.522439610 -0.014913370 0.241984040 C37 C 0.572332370 0.073627280 0.133255260 H1 H 0.440240820 0.326463030 0.098209740 H2 H 0.088556990 0.402443390 0.400657700 H3 H 0.516030230 0.201249490 0.105145660 H4 H 0.253154440 0.130626950 0.415724380 H5 H -0.011455810 0.300904680 0.670589590 H6 H 0.384869330 0.335647730 0.369769860 H7 H -0.163380790 0.236809720 0.660874210 H8 H 0.055054820 0.196477960 0.348682360 H9 H 0.081886760 0.360306360 0.725972540 H10 H 0.471942750 0.394139820 0.429032580 H11 H -0.133215670 0.138886610 0.390342600 H12 H -0.349846850 0.178232390 0.698368110 H13 H -0.441509080 0.122527610 0.650511030 H14 H 0.252708010 0.415292750 0.694895690 H15 H 0.658301020 -0.022247480 0.110556130 H16 H 0.632390690 0.085560930 0.065095840 H17 H 0.372406370 0.016731800 0.371547160 H18 H 0.312012790 0.549863890 0.078853680 H19 H 0.417028040 0.441355900 0.045381340 H20 H 0.070502720 0.515462830 0.343908710 N1 N 0.259952760 0.397908590 0.645000100 N2 N -0.353833090 0.139046320 0.605757600 N3 N 0.284617450 0.517136440 0.128016720 N4 N 0.590781640 0.011297060 0.156045470 O1 O -0.364771960 0.094694660 0.507194180 O2 O 0.455337630 0.440602680 0.559626460 O3 O 0.140955540 0.602967120 0.215276890 O4 O 0.550051970 -0.072917810 0.252725960 #END data_SH1_01106 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.5448 _cell_length_b 15.6441 _cell_length_c 10.4016 _cell_angle_alpha 86.9138 _cell_angle_beta 133.2858 _cell_angle_gamma 101.011 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816018900 0.738587940 0.545727430 C2 C 0.800254900 0.657182730 0.445712450 C3 C 0.808221860 0.682574610 0.320137820 C4 C 0.796603460 0.619939810 0.216546020 C5 C 0.776591910 0.529519770 0.233171740 C6 C 0.768475740 0.503470790 0.359276670 C7 C 0.781334750 0.571979670 0.465303660 C8 C 0.833833800 0.813167610 0.463852390 C9 C 0.828789680 0.778089310 0.331253520 C10 C 0.842587410 0.833468350 0.241402160 C11 C 0.861970600 0.925935090 0.279334270 C12 C 0.867152990 0.961714430 0.412615440 C13 C 0.852074930 0.900593600 0.503522990 C14 C 0.730893400 0.740609480 0.525472820 C15 C 0.762036840 0.745942300 0.697678900 C16 C 0.697312090 0.748501440 0.710260070 C17 C 0.599017040 0.745889730 0.552584860 C18 C 0.567150780 0.740528530 0.378807900 C19 C 0.638155270 0.737996970 0.372760300 C20 C 0.899100570 0.743370200 0.747885610 C21 C 0.865035280 0.747629550 0.833869970 C22 C 0.927571720 0.752270350 1.014727910 C23 C 1.026486840 0.752869090 1.117825380 C24 C 1.061292140 0.748601390 1.032207810 C25 C 0.992516200 0.743805860 0.841323960 C26 C 1.157231740 0.749211070 1.133300350 C27 C 1.226728150 0.753945660 1.323361710 C28 C 1.092904000 0.757458310 1.301213730 C29 C 0.471789060 0.738041760 0.226935220 C30 C 0.400100310 0.740489220 0.230302900 C31 C 0.530469100 0.748309180 0.557501530 C32 C 0.749065070 0.415717980 0.374309370 C33 C 0.736041220 0.346623670 0.269949690 C34 C 0.764162390 0.463405180 0.131713670 C35 C 0.885976140 1.051371730 0.448341970 C36 C 0.901171750 1.113208750 0.359254870 C37 C 0.876508350 0.984985920 0.192464910 H1 H 0.802232340 0.637294570 0.121222880 H2 H 0.775541880 0.553784240 0.560062980 H3 H 0.839173470 0.808779980 0.141199180 H4 H 0.855667680 0.926083100 0.603340610 H5 H 0.718872420 0.752502810 0.838002910 H6 H 0.615705390 0.733990970 0.244325440 H7 H 0.903796420 0.755529130 1.082523740 H8 H 1.017176060 0.740590770 0.775180690 H9 H 0.547838420 0.752302280 0.681114400 H10 H 0.447327580 0.734058140 0.096949760 H11 H 1.183877340 0.746057550 1.070895760 H12 H 1.073286840 0.760829730 1.375922400 H13 H 1.233670480 0.761265370 1.529123370 H14 H 0.388768880 0.747558060 0.411893310 H15 H 0.905171630 1.114420080 0.166550650 H16 H 0.873932530 0.964117350 0.091305830 H17 H 0.889985030 1.078678620 0.547285410 H18 H 0.736394030 0.330883130 0.075274500 H19 H 0.768974480 0.476835050 0.034549920 H20 H 0.742882390 0.395626080 0.467754820 N1 N 0.438495390 0.745762470 0.407047730 N2 N 1.185521590 0.757899730 1.394851590 N3 N 0.745391930 0.378876310 0.150131570 N4 N 0.894628730 1.071645150 0.230847750 O1 O 1.312619920 0.754923800 1.425713220 O2 O 0.314458170 0.738673770 0.105832920 O3 O 0.718774510 0.267499490 0.271733300 O4 O 0.918172580 1.193156390 0.379569870 #END data_SH1_01107 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.6722 _cell_length_b 8.554 _cell_length_c 41.5444 _cell_angle_alpha 90.0 _cell_angle_beta 54.1876 _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 0.593909240 0.719214320 0.088699580 C2 C 0.655710180 0.592400180 0.057066900 C3 C 0.680809650 0.644292230 0.019333320 C4 C 0.735891100 0.548809710 -0.013090030 C5 C 0.768361310 0.397890050 -0.009438800 C6 C 0.743387370 0.344872030 0.028443610 C7 C 0.685213230 0.449888650 0.061692710 C8 C 0.586399430 0.849046520 0.065000280 C9 C 0.638374630 0.801449230 0.024190440 C10 C 0.641028020 0.900145150 -0.002231430 C11 C 0.592256350 1.050149300 0.010720510 C12 C 0.539798310 1.098852080 0.051748890 C13 C 0.539194190 0.990565720 0.078407420 C14 C 0.486288170 0.663217860 0.124538020 C15 C 0.478983020 0.682119600 0.160637700 C16 C 0.389234260 0.639260410 0.196242060 C17 C 0.302998880 0.575895570 0.197524470 C18 C 0.309782280 0.556540790 0.161312100 C19 C 0.406049090 0.603468950 0.124567700 C20 C 0.647260100 0.772164220 0.108191030 C21 C 0.577553120 0.748825920 0.150627790 C22 C 0.609595170 0.788381850 0.173865060 C23 C 0.712102780 0.852708230 0.155981770 C24 C 0.782689810 0.876534790 0.113290670 C25 C 0.745170460 0.832974340 0.090131130 C26 C 0.881811250 0.938898430 0.096271350 C27 C 0.920528000 0.982931550 0.118829890 C28 C 0.748608900 0.894773530 0.178062840 C29 C 0.225804990 0.495066220 0.162884690 C30 C 0.129391350 0.447700750 0.199164580 C31 C 0.210317120 0.530614010 0.232723540 C32 C 0.775197680 0.198483260 0.031657660 C33 C 0.833134110 0.092363270 -0.001091850 C34 C 0.824253910 0.296473470 -0.041262220 C35 C 0.492817560 1.244387390 0.063983460 C36 C 0.492608020 1.353713400 0.037890190 C37 C 0.592554050 1.154684960 -0.014738500 H1 H 0.755732510 0.585023180 -0.041762730 H2 H 0.665887620 0.412334290 0.090177290 H3 H 0.679558800 0.867188780 -0.033043490 H4 H 0.500439020 1.024875780 0.109116350 H5 H 0.381765180 0.652256920 0.223779040 H6 H 0.412535220 0.589879810 0.097260800 H7 H 0.558739930 0.772017210 0.205807590 H8 H 0.796727500 0.849924310 0.058248230 H9 H 0.198431540 0.540895240 0.261090390 H10 H 0.230041730 0.480185280 0.136106290 H11 H 0.934961740 0.957105790 0.064526380 H12 H 0.701337590 0.881076870 0.210022800 H13 H 0.871515900 0.985480770 0.176853880 H14 H 0.062859590 0.438488360 0.258967910 H15 H 0.546641000 1.370872400 -0.020595610 H16 H 0.629768970 1.128115540 -0.045775890 H17 H 0.453567100 1.281775740 0.094453390 H18 H 0.894702260 0.081632390 -0.060440760 H19 H 0.846232700 0.326338950 -0.070555400 H20 H 0.757020540 0.157892620 0.059715200 N1 N 0.130451030 0.471359100 0.233052480 N2 N 0.845419190 0.955013610 0.160451840 N3 N 0.853785770 0.155155660 -0.036972520 N4 N 0.546056290 1.295051810 -0.001744540 O1 O 1.005915770 1.038643580 0.107130100 O2 O 0.050610970 0.392344940 0.204134810 O3 O 0.865156780 -0.038700510 -0.001770940 O4 O 0.453971450 1.484389930 0.045299250 #END data_SH1_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 22.6774 _cell_length_b 14.6963 _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 0.165116180 0.615687400 0.796053420 C2 C 0.129302880 0.542012440 0.762192380 C3 C 0.146491510 0.452768830 0.783981070 C4 C 0.119961450 0.377019520 0.759831210 C5 C 0.075286330 0.386626410 0.713064820 C6 C 0.057755710 0.476229280 0.690909250 C7 C 0.087049690 0.553862960 0.717850460 C8 C 0.204587770 0.558984920 0.839498900 C9 C 0.192588130 0.463161650 0.831321420 C10 C 0.223011460 0.400254650 0.865664740 C11 C 0.266594000 0.429765920 0.909548790 C12 C 0.278909300 0.526096410 0.918030150 C13 C 0.245652700 0.589622190 0.880711800 C14 C 0.199935200 0.677141700 0.751199350 C15 C 0.183103750 0.771117860 0.759905760 C16 C 0.208878150 0.837616700 0.724489690 C17 C 0.252420290 0.813679740 0.678974630 C18 C 0.269585570 0.719238130 0.669955050 C19 C 0.241112280 0.651765110 0.708441010 C20 C 0.126623130 0.684609030 0.831317790 C21 C 0.138210630 0.775690210 0.808963460 C22 C 0.108514750 0.847840620 0.834159940 C23 C 0.066088550 0.832660170 0.882566940 C24 C 0.054194880 0.741179970 0.905303130 C25 C 0.086661780 0.667500570 0.877222770 C26 C 0.013011150 0.727228500 0.952198320 C27 C -0.019729880 0.799683800 0.980701990 C28 C 0.034754790 0.903140580 0.909725950 C29 C 0.311804830 0.696792300 0.625749490 C30 C 0.340616170 0.762978850 0.587017730 C31 C 0.279936770 0.878169100 0.641866900 C32 C 0.014444930 0.484773100 0.645595360 C33 C -0.015196270 0.408322460 0.618236950 C34 C 0.046984190 0.312326730 0.687001630 C35 C 0.321204860 0.553949780 0.960660900 C36 C 0.354741510 0.491747950 0.998208220 C37 C 0.298691670 0.369088080 0.945528490 H1 H 0.132074400 0.309226990 0.775402700 H2 H 0.074545840 0.621223400 0.701900050 H3 H 0.214829180 0.327887200 0.860403260 H4 H 0.254241150 0.661736890 0.886402960 H5 H 0.197011480 0.908699840 0.730116710 H6 H 0.253350140 0.580982930 0.702364630 H7 H 0.116408270 0.916910260 0.818193900 H8 H 0.078377230 0.598813990 0.893591920 H9 H 0.269866520 0.950065600 0.645434990 H10 H 0.324900170 0.626707860 0.618668700 H11 H 0.003826610 0.659413980 0.969456650 H12 H 0.040796460 0.973392910 0.895671370 H13 H -0.027659500 0.938906170 0.974804640 H14 H 0.340679450 0.901394580 0.572435810 H15 H 0.362733450 0.353843190 1.012611760 H16 H 0.292411130 0.296143910 0.942254120 H17 H 0.330710660 0.625481790 0.967332570 H18 H -0.015386860 0.268571560 0.624240270 H19 H 0.057255500 0.243115250 0.700727710 H20 H 0.001068820 0.551147020 0.628781800 N1 N 0.320753830 0.853709950 0.599417110 N2 N -0.004905530 0.886877450 0.955181630 N3 N 0.005112050 0.323372070 0.643072570 N4 N 0.339424470 0.398765370 0.986458800 O1 O -0.056897010 0.795564340 1.022130430 O2 O 0.378223910 0.751242160 0.546752130 O3 O -0.053798950 0.407594380 0.578225150 O4 O 0.392902850 0.508329650 1.037044140 #END data_SH1_01109 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.9877 _cell_length_b 22.3869 _cell_length_c 26.1001 _cell_angle_alpha 90.0 _cell_angle_beta 96.943 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092613290 0.917556500 0.142127090 C2 C 0.046489410 0.974003070 0.156665830 C3 C 0.089046200 1.026731170 0.141125670 C4 C 0.058346150 1.082109210 0.150446290 C5 C -0.015829840 1.087497290 0.175570360 C6 C -0.059000380 1.034627000 0.191319500 C7 C -0.024115630 0.977326960 0.180608430 C8 C 0.166047120 0.943683290 0.116629000 C9 C 0.162252110 1.008165500 0.116606700 C10 C 0.222000050 1.040603730 0.095631200 C11 C 0.287987520 1.010440430 0.073801880 C12 C 0.292212150 0.945551870 0.073686960 C13 C 0.227756460 0.913450140 0.096263270 C14 C 0.121234830 0.877308390 0.188499090 C15 C 0.085420050 0.818310250 0.180434290 C16 C 0.102871470 0.775192310 0.217205600 C17 C 0.156574480 0.788791580 0.263498590 C18 C 0.192852480 0.848072180 0.271880740 C19 C 0.172507060 0.891907190 0.231962020 C20 C 0.036658980 0.875235160 0.106714320 C21 C 0.033628770 0.817041230 0.130355470 C22 C -0.012914580 0.772354440 0.105251820 C23 C -0.058394560 0.783525370 0.055662730 C24 C -0.055640630 0.841983310 0.031628440 C25 C -0.005675830 0.887537880 0.059668060 C26 C -0.099930810 0.852330760 -0.016408070 C27 C -0.149991110 0.807563400 -0.044892810 C28 C -0.106505650 0.739959470 0.028534510 C29 C 0.244789700 0.860773010 0.316850590 C30 C 0.265745860 0.817742540 0.357007180 C31 C 0.176365740 0.746882940 0.301985110 C32 C -0.130787240 1.040344640 0.215631160 C33 C -0.166431150 1.096977010 0.226617160 C34 C -0.049649710 1.142405640 0.185969450 C35 C 0.356381640 0.916782270 0.052442250 C36 C 0.421074880 0.947963800 0.029805640 C37 C 0.350090840 1.041018250 0.052063700 H1 H 0.089139300 1.122407290 0.139158950 H2 H -0.055471540 0.937405880 0.192074380 H3 H 0.220564520 1.089074320 0.095131290 H4 H 0.229892820 0.865036830 0.096525630 H5 H 0.076762080 0.730535440 0.212083560 H6 H 0.198982600 0.936360530 0.237543830 H7 H -0.016227300 0.728256700 0.122172310 H8 H -0.002872510 0.931405640 0.042341950 H9 H 0.152153710 0.701643960 0.298975840 H10 H 0.272118410 0.904751040 0.323468310 H11 H -0.098307300 0.895679340 -0.034637860 H12 H -0.112133230 0.695179650 0.043510770 H13 H -0.183745650 0.719544980 -0.037645560 H14 H 0.241222640 0.729940090 0.373131910 H15 H 0.456658580 1.034240510 0.015964170 H16 H 0.351837820 1.089368090 0.050491480 H17 H 0.360104980 0.868504890 0.052159780 H18 H -0.143841190 1.186549820 0.217125550 H19 H -0.021616480 1.184088320 0.175591680 H20 H -0.163399500 1.001281090 0.227508720 N1 N 0.227067840 0.760912090 0.345142730 N2 N -0.148655340 0.751718000 -0.018052050 N3 N -0.119507700 1.146148770 0.209662270 N4 N 0.411422160 1.011483870 0.031798830 O1 O -0.191468120 0.811528640 -0.087258000 O2 O 0.310537610 0.823820580 0.398040590 O3 O -0.229045920 1.107417040 0.247708410 O4 O 0.480371280 0.927483590 0.010056110 #END data_SH1_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 18.1652 _cell_length_b 28.737 _cell_length_c 13.2486 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535635210 0.348394710 0.180982920 C2 C 0.566792780 0.298964230 0.171998270 C3 C 0.542818990 0.270842120 0.256211910 C4 C 0.564375490 0.225414730 0.263131270 C5 C 0.610609200 0.205989870 0.186826660 C6 C 0.634953170 0.234082460 0.101846360 C7 C 0.610706240 0.281743600 0.098059650 C8 C 0.491315410 0.345494260 0.279314420 C9 C 0.496597680 0.299332990 0.321921730 C10 C 0.461043170 0.289107690 0.410026440 C11 C 0.418767260 0.324235540 0.459529520 C12 C 0.413201080 0.370773270 0.417092420 C13 C 0.451698510 0.379769940 0.324140910 C14 C 0.595320120 0.386132930 0.182897260 C15 C 0.584095350 0.418771530 0.101384920 C16 C 0.631281240 0.455348470 0.089112430 C17 C 0.691552430 0.461079100 0.157175720 C18 C 0.703191910 0.428368930 0.239394640 C19 C 0.651930530 0.390424960 0.249048220 C20 C 0.489115710 0.362979360 0.089699850 C21 C 0.519064260 0.404592900 0.044314490 C22 C 0.485901370 0.423651140 -0.038476400 C23 C 0.421665560 0.402228950 -0.079704460 C24 C 0.391209690 0.360341910 -0.034427660 C25 C 0.428193390 0.341646980 0.052700550 C26 C 0.328980630 0.339868830 -0.074961440 C27 C 0.291430200 0.357961530 -0.161623660 C28 C 0.385891480 0.420012700 -0.163384150 C29 C 0.761732890 0.434240240 0.304893510 C30 C 0.813314500 0.471775300 0.296484130 C31 C 0.740977770 0.497454090 0.148314920 C32 C 0.679730710 0.214929770 0.028363880 C33 C 0.704422380 0.167578490 0.030846050 C34 C 0.634089500 0.160235770 0.190032290 C35 C 0.372107820 0.404537160 0.465639280 C36 C 0.333423860 0.396237990 0.558181080 C37 C 0.381668880 0.315815480 0.548833500 H1 H 0.547127300 0.203557170 0.325620360 H2 H 0.628313080 0.303217000 0.035235130 H3 H 0.464133670 0.254707380 0.443586260 H4 H 0.448179000 0.414277800 0.291380400 H5 H 0.624061000 0.480345080 0.028497790 H6 H 0.659746270 0.365684290 0.309912610 H7 H 0.507304990 0.454888280 -0.073970260 H8 H 0.406258550 0.310428470 0.087475700 H9 H 0.736491720 0.523428620 0.089336280 H10 H 0.770885270 0.410094530 0.366338980 H11 H 0.305867720 0.308686160 -0.041841000 H12 H 0.404763380 0.451073290 -0.201881220 H13 H 0.299717490 0.412395480 -0.261896760 H14 H 0.833122510 0.528740660 0.206375820 H15 H 0.315311530 0.343046270 0.659157230 H16 H 0.382792050 0.282171380 0.585747160 H17 H 0.367607430 0.439283760 0.434693270 H18 H 0.694511120 0.109329090 0.120159510 H19 H 0.618613720 0.136822400 0.250540020 H20 H 0.698157850 0.235535230 -0.035197960 N1 N 0.797183450 0.501995330 0.213435630 N2 N 0.325563050 0.399133570 -0.200576380 N3 N 0.677577310 0.142878470 0.117205180 N4 N 0.342298760 0.349519090 0.593757370 O1 O 0.236482640 0.342969820 -0.203724580 O2 O 0.866663770 0.480400550 0.349444690 O3 O 0.743722060 0.147036740 -0.029297600 O4 O 0.295737430 0.423143810 0.607463420 #END data_SH1_01111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3538 _cell_length_b 29.6215 _cell_length_c 11.2738 _cell_angle_alpha 90.0 _cell_angle_beta 69.3001 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213297060 0.605114380 0.886666490 C2 C 0.303187610 0.634287800 0.787493250 C3 C 0.349320490 0.668066740 0.849068060 C4 C 0.431076030 0.697798810 0.777966820 C5 C 0.470470360 0.695270040 0.642845090 C6 C 0.424436240 0.661360970 0.580209320 C7 C 0.338471670 0.630832240 0.659403700 C8 C 0.213027630 0.625842200 1.011434880 C9 C 0.294118440 0.662893410 0.986194870 C10 C 0.307670940 0.686231990 1.084521210 C11 C 0.241375700 0.673792140 1.211961730 C12 C 0.159594020 0.636538600 1.238090550 C13 C 0.148528690 0.613038790 1.131181420 C14 C 0.094016100 0.605675530 0.873245310 C15 C 0.059314260 0.560369250 0.855248090 C16 C -0.044674850 0.553138280 0.841141130 C17 C -0.118573540 0.590537570 0.844313220 C18 C -0.084224610 0.636231250 0.862399340 C19 C 0.026175840 0.642041970 0.876783280 C20 C 0.242979830 0.554649420 0.874461030 C21 C 0.150531710 0.529124270 0.855987820 C22 C 0.159248430 0.483287140 0.842789800 C23 C 0.260016000 0.460860210 0.847348240 C24 C 0.353408550 0.486328220 0.865914710 C25 C 0.339999160 0.534543630 0.879332900 C26 C 0.450633370 0.464276260 0.870167510 C27 C 0.465530900 0.416328370 0.856990900 C28 C 0.273422390 0.414558340 0.834512440 C29 C -0.156445160 0.672213980 0.865333530 C30 C -0.266601400 0.667096900 0.851180890 C31 C -0.224724290 0.585179810 0.830568340 C32 C 0.463174020 0.659207750 0.449286350 C33 C 0.548648420 0.689293250 0.368911100 C34 C 0.553017470 0.724495510 0.566248940 C35 C 0.095823760 0.624765240 1.361866790 C36 C 0.105649060 0.647750990 1.469463890 C37 C 0.251596040 0.696233050 1.315059980 H1 H 0.467097820 0.723483080 0.821907440 H2 H 0.303168050 0.605321410 0.614349110 H3 H 0.368001280 0.714190490 1.068102140 H4 H 0.087957300 0.585167610 1.148843490 H5 H -0.072747830 0.519439900 0.827490110 H6 H 0.053237540 0.675877960 0.890349500 H7 H 0.091025870 0.463341870 0.828813530 H8 H 0.408765890 0.554087990 0.893264440 H9 H -0.257187060 0.552366160 0.816702750 H10 H -0.131704550 0.706356110 0.878751430 H11 H 0.520639750 0.482914060 0.883941740 H12 H 0.208216260 0.392964780 0.820358700 H13 H 0.378259260 0.360423540 0.829661940 H14 H -0.370093890 0.616736130 0.823790520 H15 H 0.196169000 0.700430000 1.508891290 H16 H 0.310364050 0.724367090 1.304395860 H17 H 0.034721160 0.597092800 1.382351050 H18 H 0.648969630 0.742890100 0.384001780 H19 H 0.591964510 0.750770950 0.604825560 H20 H 0.429479630 0.634098480 0.401722090 N1 N -0.292486980 0.620972570 0.833948580 N2 N 0.369161680 0.394352200 0.839165630 N3 N 0.588474620 0.721344660 0.439367250 N4 N 0.188138570 0.683800180 1.433944960 O1 O 0.546945210 0.393343970 0.859145680 O2 O -0.337110940 0.696149750 0.852128360 O3 O 0.589155630 0.690571600 0.253163750 O4 O 0.054233440 0.640409160 1.582089460 #END data_SH1_01112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3682 _cell_length_b 17.7046 _cell_length_c 19.8118 _cell_angle_alpha 90.0 _cell_angle_beta 124.5972 _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 0.675606410 0.231828330 0.161727330 C2 C 0.548023950 0.224888640 0.096805460 C3 C 0.495709930 0.181560220 0.128591150 C4 C 0.381901480 0.168488420 0.080596220 C5 C 0.315245530 0.197836960 -0.000918910 C6 C 0.367311780 0.241498680 -0.033325550 C7 C 0.487507280 0.253686520 0.019709630 C8 C 0.690553390 0.187836670 0.233971220 C9 C 0.582983930 0.158876270 0.212584100 C10 C 0.577007800 0.117780040 0.268368080 C11 C 0.677460670 0.103704760 0.347681610 C12 C 0.786024610 0.132672710 0.369640620 C13 C 0.787777320 0.175629990 0.308676720 C14 C 0.747348970 0.200712170 0.133087800 C15 C 0.821262940 0.258811900 0.137531780 C16 C 0.892809550 0.243088030 0.114724050 C17 C 0.894035260 0.169089960 0.086572390 C18 C 0.819886550 0.110327430 0.081941300 C19 C 0.746100920 0.129778310 0.106670000 C20 C 0.716477430 0.313889170 0.183029040 C21 C 0.802356410 0.328115010 0.168109670 C22 C 0.850541860 0.398021750 0.183080200 C23 C 0.815551340 0.456727040 0.213458950 C24 C 0.729166870 0.442825030 0.228622090 C25 C 0.681061160 0.368212330 0.211874630 C26 C 0.695883250 0.500079010 0.258037610 C27 C 0.742770070 0.574675700 0.275058040 C28 C 0.861423260 0.528514090 0.229661230 C29 C 0.821749470 0.038846450 0.054594880 C30 C 0.894573920 0.018434460 0.029721980 C31 C 0.964717870 0.150047590 0.062740590 C32 C 0.301984590 0.269658410 -0.112359050 C33 C 0.182278570 0.258111770 -0.166038600 C34 C 0.199760950 0.186324730 -0.052165260 C35 C 0.882798650 0.118721900 0.446624940 C36 C 0.882723670 0.076097790 0.508089740 C37 C 0.676341460 0.062477580 0.406506130 H1 H 0.340567930 0.136118580 0.103019310 H2 H 0.527791330 0.286123090 -0.003415480 H3 H 0.497255750 0.095401980 0.253822700 H4 H 0.867983090 0.197678030 0.323960710 H5 H 0.949156700 0.285728460 0.117484640 H6 H 0.690203030 0.086679230 0.103621240 H7 H 0.915210160 0.410157430 0.172381810 H8 H 0.616536020 0.356804950 0.222827140 H9 H 1.022701120 0.190265470 0.064212030 H10 H 0.766910240 -0.005296510 0.050919970 H11 H 0.631657450 0.490327240 0.269529250 H12 H 0.926180130 0.543851160 0.220139360 H13 H 0.860936610 0.635085900 0.269890930 H14 H 1.016141010 0.066530350 0.019169510 H15 H 0.770538120 0.019845240 0.523339880 H16 H 0.599267840 0.038782560 0.395418490 H17 H 0.964023590 0.140024350 0.463588320 H18 H 0.054601610 0.205886630 -0.165694350 H19 H 0.154026670 0.154485870 -0.033091250 H20 H 0.339896070 0.302227370 -0.137072420 N1 N 0.964095660 0.079979430 0.036509920 N2 N 0.826887240 0.582665140 0.258201830 N3 N 0.139143750 0.214593560 -0.128583510 N4 N 0.772140550 0.050111230 0.480633380 O1 O 0.720168010 0.629293020 0.300955710 O2 O 0.903471190 -0.042373780 0.004708890 O3 O 0.116452980 0.280088620 -0.236432350 O4 O 0.962243660 0.060305950 0.577583030 #END data_SH1_01113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.4699 _cell_length_b 28.0594 _cell_length_c 28.6034 _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 0.928770510 0.386630060 0.060680820 C2 C 0.864414050 0.430060220 0.060461170 C3 C 0.917796320 0.473575020 0.060207640 C4 C 0.873936900 0.516683340 0.059987570 C5 C 0.775314080 0.518428740 0.060014350 C6 C 0.721129210 0.474779540 0.060266860 C7 C 0.770651010 0.430282570 0.060488050 C8 C 1.024593540 0.409992020 0.060526970 C9 C 1.015879470 0.461286740 0.060244780 C10 C 1.093206940 0.489211510 0.060068880 C11 C 1.182387380 0.467425760 0.060160510 C12 C 1.191693450 0.415821720 0.060444700 C13 C 1.108100730 0.388003130 0.060626960 C14 C 0.913070940 0.353469100 0.102558250 C15 C 0.890672530 0.305979660 0.086657650 C16 C 0.873948080 0.270644090 0.118399580 C17 C 0.878754040 0.280936190 0.167228310 C18 C 0.901264010 0.328649040 0.183490090 C19 C 0.918277120 0.364609370 0.148640160 C20 C 0.912980850 0.353001490 0.019171030 C21 C 0.890613970 0.305693630 0.035596720 C22 C 0.873813330 0.270003830 0.004249250 C23 C 0.878485310 0.279748900 -0.044690120 C24 C 0.900958300 0.327275640 -0.061480300 C25 C 0.918078590 0.363622740 -0.027032010 C26 C 0.905291120 0.336333050 -0.108952560 C27 C 0.888466270 0.300627570 -0.143752570 C28 C 0.862107390 0.244992980 -0.077954360 C29 C 0.905745750 0.338235800 0.230858500 C30 C 0.889028710 0.302920990 0.266053100 C31 C 0.862496330 0.246551650 0.200876780 C32 C 0.625647030 0.476869680 0.060295890 C33 C 0.575154030 0.520807950 0.060080490 C34 C 0.727338740 0.561054870 0.059804180 C35 C 1.278390190 0.395085140 0.060527280 C36 C 1.362348520 0.422177970 0.060350270 C37 C 1.262942350 0.493947840 0.059991750 H1 H 0.912439670 0.549880470 0.059795310 H2 H 0.731386030 0.397366940 0.060675130 H3 H 1.088536030 0.527818000 0.059855010 H4 H 1.113695210 0.349466370 0.060841630 H5 H 0.856981220 0.234683800 0.107361250 H6 H 0.935153940 0.400398460 0.160116930 H7 H 0.856872590 0.234169910 0.015685820 H8 H 0.934947700 0.399277330 -0.038907590 H9 H 0.845299130 0.210090690 0.191912030 H10 H 0.922448670 0.373626420 0.243330160 H11 H 0.921957120 0.371581730 -0.121817760 H12 H 0.844915140 0.208637110 -0.068584930 H13 H 0.854854540 0.229493990 -0.147889610 H14 H 0.855477410 0.231832030 0.270980390 H15 H 1.404561810 0.492207890 0.059960750 H16 H 1.262488560 0.532567220 0.059782180 H17 H 1.286082540 0.356711450 0.060738640 H18 H 0.599960060 0.593019690 0.059682760 H19 H 0.762105470 0.595261330 0.059606850 H20 H 0.584666140 0.444594670 0.060481320 N1 N 0.867496220 0.257236930 0.246576100 N2 N 0.866964010 0.255167650 -0.123769080 N3 N 0.634528860 0.561636790 0.059838430 N4 N 1.345922240 0.472503740 0.060078720 O1 O 0.890318110 0.304451250 -0.186295130 O2 O 0.890996110 0.307220950 0.308549350 O3 O 0.491563050 0.526979930 0.060079390 O4 O 1.442106430 0.407884380 0.060404280 #END data_SH1_01114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.3516 _cell_length_b 11.0387 _cell_length_c 21.2249 _cell_angle_alpha 90.0 _cell_angle_beta 92.3439 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129059640 0.519589640 0.871605080 C2 C 0.108856090 0.450166800 0.925419160 C3 C 0.079758240 0.527617780 0.957823740 C4 C 0.058202830 0.483682750 1.007587690 C5 C 0.064611680 0.361115090 1.027287480 C6 C 0.093845970 0.282627970 0.994897570 C7 C 0.115773200 0.333275040 0.942750860 C8 C 0.108392780 0.644943460 0.876743650 C9 C 0.079472290 0.646883590 0.928015610 C10 C 0.057562810 0.750306240 0.940947920 C11 C 0.063421180 0.856095700 0.903565460 C12 C 0.092475850 0.854817060 0.851886240 C13 C 0.114798350 0.743610320 0.840204750 C14 C 0.177967200 0.523097880 0.877359210 C15 C 0.195934370 0.471133930 0.821873540 C16 C 0.239208930 0.465184620 0.817187350 C17 C 0.266461770 0.510536380 0.867329220 C18 C 0.248606130 0.562967980 0.923315230 C19 C 0.202819260 0.567097260 0.925947050 C20 C 0.121018680 0.460118420 0.806900040 C21 C 0.161062850 0.432565230 0.778729830 C22 C 0.161251970 0.378956580 0.720736420 C23 C 0.121736430 0.350432460 0.688274150 C24 C 0.081308810 0.377899290 0.716331960 C25 C 0.082847150 0.434406930 0.777510560 C26 C 0.043219310 0.349881450 0.684494220 C27 C 0.041049990 0.293640590 0.623590870 C28 C 0.120043640 0.296145880 0.629503020 C29 C 0.275285120 0.606637320 0.971603540 C30 C 0.320916580 0.603300630 0.969835410 C31 C 0.310464970 0.506845450 0.865084410 C32 C 0.099823550 0.164067440 1.014362190 C33 C 0.078293060 0.112071330 1.066147080 C34 C 0.043647650 0.311930520 1.077340810 C35 C 0.097913210 0.957767700 0.815970030 C36 C 0.075982600 1.069250240 0.826882950 C37 C 0.042078160 0.963193880 0.914550290 H1 H 0.036171590 0.539998280 1.032714970 H2 H 0.137696780 0.276076230 0.918032140 H3 H 0.035653610 0.754120180 0.979191890 H4 H 0.136598960 0.740966860 0.801860910 H5 H 0.253502240 0.426582430 0.776014630 H6 H 0.188931630 0.605873590 0.967337710 H7 H 0.190893980 0.357331280 0.698554170 H8 H 0.053011950 0.455567000 0.799162700 H9 H 0.326485280 0.469389140 0.825207630 H10 H 0.262321460 0.645844170 1.013473530 H11 H 0.012952720 0.369940400 0.704957380 H12 H 0.148584890 0.272518780 0.605122870 H13 H 0.081472500 0.230537160 0.557016610 H14 H 0.367529250 0.547104760 0.910904920 H15 H 0.032441410 1.139397620 0.887014110 H16 H 0.019848540 0.972275120 0.952041670 H17 H 0.119460930 0.957780200 0.777399670 H18 H 0.034800960 0.161051090 1.131567990 H19 H 0.021314770 0.363837800 1.104127170 H20 H 0.121507650 0.104889450 0.990578340 N1 N 0.335330560 0.550184070 0.912945790 N2 N 0.082412420 0.270312410 0.600048960 N3 N 0.050292450 0.196324670 1.094854860 N4 N 0.048202290 1.061331460 0.878626760 O1 O 0.009527020 0.264908540 0.591251390 O2 O 0.347468640 0.638824810 1.009345750 O3 O 0.081021000 0.009358590 1.087391160 O4 O 0.078229970 1.165159050 0.798478040 #END data_SH1_01115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.1667 _cell_length_b 8.719 _cell_length_c 48.8404 _cell_angle_alpha 90.0 _cell_angle_beta 97.0271 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405763920 0.251688720 0.901463430 C2 C 0.438456670 0.377074190 0.922754660 C3 C 0.527576510 0.328552130 0.940909600 C4 C 0.569595990 0.423422600 0.961504600 C5 C 0.524973740 0.570350700 0.964952590 C6 C 0.435276260 0.619967490 0.946758070 C7 C 0.393941590 0.515768250 0.925383310 C8 C 0.485726310 0.126398390 0.909399990 C9 C 0.556525560 0.175059360 0.932731010 C10 C 0.634314320 0.080283220 0.943219980 C11 C 0.645126640 -0.066680070 0.931004790 C12 C 0.574157830 -0.116432150 0.907518710 C13 C 0.493521440 -0.012331430 0.897248360 C14 C 0.295417850 0.196891960 0.902148320 C15 C 0.236392700 0.218135520 0.875476480 C16 C 0.135614070 0.176689800 0.871511690 C17 C 0.089191200 0.112437150 0.893832250 C18 C 0.148123480 0.090707710 0.920733750 C19 C 0.254002340 0.136247990 0.923840720 C20 C 0.403455450 0.306433320 0.871550380 C21 C 0.302546750 0.285216770 0.856740520 C22 C 0.283503110 0.326659800 0.829625830 C23 C 0.363738120 0.390882630 0.816072880 C24 C 0.465491220 0.412573130 0.830846060 C25 C 0.481599120 0.367031010 0.859379480 C26 C 0.542650640 0.474891940 0.817525850 C27 C 0.528075690 0.520903170 0.789146520 C28 C 0.348754530 0.434867900 0.788670690 C29 C 0.102424640 0.028368990 0.942211830 C30 C -0.002823530 -0.017616800 0.939514470 C31 C -0.012468040 0.068449290 0.890979830 C32 C 0.392653150 0.762488920 0.950278440 C33 C 0.432703740 0.867730230 0.971428690 C34 C 0.564312390 0.670958350 0.985443680 C35 C 0.585320880 -0.258988520 0.895841460 C36 C 0.665069710 -0.364137530 0.905775660 C37 C 0.722408440 -0.167203990 0.940775270 H1 H 0.636521510 0.389688190 0.975414970 H2 H 0.327067960 0.550830310 0.911618850 H3 H 0.688504640 0.114119560 0.960728600 H4 H 0.439872770 -0.047485710 0.879746740 H5 H 0.089608730 0.191466510 0.851680390 H6 H 0.299143800 0.120909180 0.943756790 H7 H 0.208380340 0.311909950 0.818041540 H8 H 0.556999460 0.382340630 0.870724610 H9 H -0.062016090 0.080492150 0.871683960 H10 H 0.145605940 0.011702950 0.962314910 H11 H 0.618654350 0.491523760 0.828332200 H12 H 0.275448710 0.422849660 0.776103750 H13 H 0.413964980 0.526916880 0.756368970 H14 H -0.128662930 -0.023589530 0.910058810 H15 H 0.787589470 -0.377669110 0.936173390 H16 H 0.778626970 -0.139597040 0.958178030 H17 H 0.532916130 -0.297126340 0.878356060 H18 H 0.550089280 0.881442470 1.003277760 H19 H 0.630927120 0.643449040 0.999909050 H20 H 0.325893380 0.800531420 0.936849190 N1 N -0.054144820 0.008299540 0.912332570 N2 N 0.425627100 0.495002660 0.776445790 N3 N 0.520766020 0.808482230 0.988212040 N4 N 0.730760830 -0.304761280 0.928879440 O1 O 0.590008750 0.576788560 0.775322350 O2 O -0.051057430 -0.073477770 0.956893370 O3 O 0.401737930 0.995534730 0.976464870 O4 O 0.682324080 -0.491953260 0.897188420 #END data_SH1_01116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 57.0941 _cell_length_b 22.4639 _cell_length_c 16.5143 _cell_angle_alpha 90.0 _cell_angle_beta 155.7704 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358644030 0.891361040 0.269400450 C2 C 0.343251120 0.854861200 0.145484820 C3 C 0.365290480 0.795022620 0.222129140 C4 C 0.356378660 0.754842440 0.133248620 C5 C 0.325244260 0.772337300 -0.035324570 C6 C 0.302932090 0.832485860 -0.113297070 C7 C 0.313476720 0.873119670 -0.014325640 C8 C 0.391825160 0.845976970 0.424976430 C9 C 0.395030680 0.789581180 0.393263020 C10 C 0.422862610 0.742678000 0.515823320 C11 C 0.448666030 0.749754230 0.674911150 C12 C 0.445613110 0.806383780 0.707735970 C13 C 0.415807580 0.854405410 0.574479900 C14 C 0.393099540 0.947639500 0.358675630 C15 C 0.363649770 0.999811660 0.295358860 C16 C 0.386984160 1.054956880 0.358015510 C17 C 0.440496850 1.060650820 0.486086660 C18 C 0.470384600 1.008339240 0.550433840 C19 C 0.443989700 0.951266870 0.480235760 C20 C 0.306387300 0.916965780 0.148410700 C21 C 0.310551780 0.981029370 0.166600390 C22 C 0.268278500 1.012969430 0.070160480 C23 C 0.220115790 0.982703890 -0.048344040 C24 C 0.215633180 0.918235370 -0.067340880 C25 C 0.261309770 0.886649850 0.037255490 C26 C 0.168802580 0.889363700 -0.182507750 C27 C 0.122933040 0.920033650 -0.287689420 C28 C 0.176099950 1.012786800 -0.149190540 C29 C 0.522190880 1.014348080 0.674492310 C30 C 0.549116940 1.070761040 0.745860850 C31 C 0.466076580 1.115342240 0.554046660 C32 C 0.272841330 0.848972030 -0.276620240 C33 C 0.261925460 0.809163840 -0.377056460 C34 C 0.314974370 0.733518220 -0.131043400 C35 C 0.470745260 0.812760170 0.862237510 C36 C 0.500583830 0.765489130 0.996358450 C37 C 0.477360680 0.703803240 0.803431960 H1 H 0.372486560 0.709630900 0.187935500 H2 H 0.297155370 0.918161300 -0.070413310 H3 H 0.425874200 0.699859240 0.495168070 H4 H 0.413099170 0.896963400 0.596689360 H5 H 0.365722990 1.094839430 0.312586430 H6 H 0.465656790 0.911759860 0.526670810 H7 H 0.270389040 1.061118570 0.081406010 H8 H 0.258698470 0.838553290 0.024837400 H9 H 0.446835060 1.156612800 0.513611110 H10 H 0.544787430 0.975698490 0.723264970 H11 H 0.165048980 0.841395770 -0.197639480 H12 H 0.175919210 1.060801880 -0.143421640 H13 H 0.099245850 1.005561830 -0.333012260 H14 H 0.534870870 1.159620530 0.723482410 H15 H 0.522170190 0.677817210 1.045275560 H16 H 0.481719940 0.660139460 0.789971080 H17 H 0.468720740 0.854718580 0.887962820 H18 H 0.278232120 0.722455960 -0.358515620 H19 H 0.330011800 0.687900460 -0.083054770 H20 H 0.256050680 0.893627140 -0.335838360 N1 N 0.516448060 1.119381610 0.674433790 N2 N 0.131294510 0.983168860 -0.259636980 N3 N 0.285554800 0.751184770 -0.289323930 N4 N 0.501228410 0.711714760 0.951832370 O1 O 0.079794510 0.899416030 -0.393006920 O2 O 0.594415560 1.081420680 0.855013370 O3 O 0.236085420 0.818676380 -0.521473600 O4 O 0.524266470 0.765937470 1.136932970 #END data_SH1_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 40.2126 _cell_length_b 9.0417 _cell_length_c 22.2895 _cell_angle_alpha 90.0 _cell_angle_beta 61.06 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137679030 0.438872250 0.193482490 C2 C 0.149341640 0.560401990 0.138969650 C3 C 0.141113670 0.514998190 0.085375890 C4 C 0.149310130 0.607227480 0.031438520 C5 C 0.166010520 0.748312320 0.028406190 C6 C 0.174370180 0.794763400 0.082161360 C7 C 0.165188190 0.693541980 0.137876690 C8 C 0.121915250 0.319234390 0.165292690 C9 C 0.124317260 0.367327500 0.101496490 C10 C 0.111759570 0.277103610 0.067479120 C11 C 0.096294580 0.135444600 0.095320980 C12 C 0.093787280 0.086295790 0.159506240 C13 C 0.107409240 0.185473200 0.193333400 C14 C 0.170616020 0.384503540 0.204021720 C15 C 0.161559440 0.403954460 0.274657710 C16 C 0.187112050 0.362555840 0.295318080 C17 C 0.222705140 0.300130750 0.246787090 C18 C 0.232015440 0.280211850 0.175609260 C19 C 0.204125420 0.325622870 0.156447850 C20 C 0.108842700 0.491390550 0.265646760 C21 C 0.123734040 0.469410140 0.312392460 C22 C 0.102551320 0.508891570 0.379677800 C23 C 0.065722520 0.571828150 0.403397870 C24 C 0.050548110 0.594277000 0.356647100 C25 C 0.073988780 0.550813420 0.286275350 C26 C 0.014848170 0.655336660 0.380147330 C27 C -0.008888640 0.699275170 0.449979410 C28 C 0.043069200 0.613815170 0.470926070 C29 C 0.266565660 0.219635670 0.129023590 C30 C 0.294675420 0.173807110 0.147130660 C31 C 0.249612620 0.256277440 0.264870510 C32 C 0.190549940 0.931627420 0.078724410 C33 C 0.199887670 1.033834010 0.023692910 C34 C 0.174898110 0.846035670 -0.024972440 C35 C 0.078758020 -0.051104580 0.186026040 C36 C 0.065062110 -0.151307860 0.153102660 C37 C 0.083166400 0.039665540 0.063073980 H1 H 0.143408900 0.575740360 -0.009467480 H2 H 0.171220460 0.726311200 0.178429170 H3 H 0.113247790 0.310624330 0.019480650 H4 H 0.105767310 0.150689220 0.241252270 H5 H 0.180997570 0.376006590 0.348071980 H6 H 0.210576130 0.311618770 0.103585620 H7 H 0.113085960 0.493531260 0.415821850 H8 H 0.063137000 0.566715440 0.250675580 H9 H 0.245062100 0.267046970 0.316728460 H10 H 0.273773910 0.204325970 0.075928170 H11 H 0.003288480 0.672517750 0.345776170 H12 H 0.052103200 0.601106340 0.509231710 H13 H -0.007863720 0.703225340 0.541376530 H14 H 0.302406520 0.166062390 0.231837170 H15 H 0.059207690 -0.162409230 0.066467710 H16 H 0.083946490 0.067206830 0.015092090 H17 H 0.076763270 -0.088748080 0.233761900 H18 H 0.197013000 1.048943140 -0.065803030 H19 H 0.169645990 0.820551320 -0.067164380 H20 H 0.196884770 0.967274840 0.118465140 N1 N 0.282863260 0.197866980 0.218142000 N2 N 0.008533710 0.672773550 0.491824920 N3 N 0.190597290 0.978061860 -0.026510830 N4 N 0.068751830 -0.092955220 0.090440780 O1 O -0.040634120 0.753915410 0.476372650 O2 O 0.325922770 0.119409330 0.110679220 O3 O 0.214129350 1.156681220 0.015291780 O4 O 0.051325830 -0.274384940 0.171554530 #END data_SH1_01118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.4626 _cell_length_b 11.7892 _cell_length_c 15.2233 _cell_angle_alpha 54.7414 _cell_angle_beta 100.4963 _cell_angle_gamma 104.016 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157996150 0.034864450 0.737467660 C2 C 0.097545650 -0.099185700 0.836605310 C3 C 0.157531580 -0.114483910 0.934104980 C4 C 0.118011900 -0.227331040 1.032197060 C5 C 0.017367420 -0.329704110 1.037673650 C6 C -0.043459200 -0.314999530 0.939882660 C7 C 0.001672490 -0.194218760 0.838564500 C8 C 0.258899530 0.094467440 0.788769300 C9 C 0.256328860 0.004101010 0.904813580 C10 C 0.338875560 0.037775540 0.966712930 C11 C 0.427391450 0.162474730 0.916098730 C12 C 0.430530090 0.253930090 0.799346320 C13 C 0.341596480 0.213752250 0.737784490 C14 C 0.204070120 0.006403530 0.664572530 C15 C 0.149598310 0.084647500 0.556914520 C16 C 0.178233020 0.074514620 0.478684840 C17 C 0.262089250 -0.013620660 0.503970190 C18 C 0.317278550 -0.092675260 0.612146860 C19 C 0.284084240 -0.078378780 0.691650300 C20 C 0.071437160 0.137754730 0.659929510 C21 C 0.068379070 0.165074530 0.554072210 C22 C -0.003342400 0.254312410 0.472328800 C23 C -0.075021680 0.320150410 0.492173620 C24 C -0.072405100 0.293159040 0.598508240 C25 C 0.004656840 0.198332830 0.681865520 C26 C -0.142191730 0.357454770 0.616867420 C27 C -0.219425150 0.452104520 0.534940400 C28 C -0.149232080 0.411326000 0.412451630 C29 C 0.398389540 -0.177721290 0.635780450 C30 C 0.432519880 -0.193291280 0.557746090 C31 C 0.294356460 -0.027791130 0.427964500 C32 C -0.140840690 -0.414757430 0.946089660 C33 C -0.187031000 -0.535634190 1.046160550 C34 C -0.026412130 -0.445950070 1.134740380 C35 C 0.516629060 0.374459150 0.751141290 C36 C 0.605848990 0.416158180 0.811057520 C37 C 0.513066310 0.201638320 0.974778330 H1 H 0.161502670 -0.241246590 1.106613380 H2 H -0.042569160 -0.181514510 0.764795930 H3 H 0.338870010 -0.028330340 1.054023190 H4 H 0.342557630 0.280677600 0.650617460 H5 H 0.138571130 0.132186330 0.397206490 H6 H 0.324327890 -0.136554800 0.772761990 H7 H -0.007254520 0.276583060 0.392102570 H8 H 0.007774450 0.176964680 0.761668700 H9 H 0.257686900 0.027198580 0.345447490 H10 H 0.439983020 -0.236995040 0.716037150 H11 H -0.140907940 0.338081660 0.695713820 H12 H -0.156754830 0.437417200 0.330960840 H13 H -0.269814160 0.538397480 0.374529070 H14 H 0.396599280 -0.121215410 0.397824670 H15 H 0.657702150 0.347405990 0.968646390 H16 H 0.517384550 0.139761440 1.062052450 H17 H 0.519753220 0.443246330 0.664310100 H18 H -0.152714280 -0.625431160 1.208949970 H19 H 0.013381280 -0.465242240 1.211495470 H20 H -0.186755990 -0.404806690 0.873795390 N1 N 0.373491430 -0.111454570 0.454000770 N2 N -0.215701380 0.471766180 0.433398880 N3 N -0.121250610 -0.540607550 1.137497670 N4 N 0.595275170 0.319540310 0.925032280 O1 O -0.284611860 0.514537840 0.541722440 O2 O 0.502617220 -0.264785880 0.569261420 O3 O -0.271751740 -0.629869380 1.061406220 O4 O 0.685655680 0.519427100 0.777519550 #END data_SH1_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 8.3639 _cell_length_b 34.5139 _cell_length_c 13.8318 _cell_angle_alpha 90.0 _cell_angle_beta 68.1668 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436108940 0.869184510 0.180417720 C2 C 0.382979330 0.909898790 0.159431090 C3 C 0.355273050 0.934670350 0.248420130 C4 C 0.306860250 0.972360590 0.246279210 C5 C 0.283896040 0.987049780 0.155800610 C6 C 0.311556750 0.962288850 0.065939800 C7 C 0.362466310 0.922807920 0.072112260 C8 C 0.435775680 0.873353450 0.290886380 C9 C 0.387613020 0.912293260 0.328911990 C10 C 0.379164660 0.922335320 0.426220910 C11 C 0.418147260 0.894178040 0.489855540 C12 C 0.466715590 0.854929960 0.452104540 C13 C 0.473692920 0.845816550 0.349047430 C14 C 0.315183100 0.837264230 0.170959500 C15 C 0.410364930 0.809096300 0.093726860 C16 C 0.327068970 0.778062840 0.072826380 C17 C 0.145925000 0.773672940 0.127660990 C18 C 0.049284020 0.801906280 0.205503390 C19 C 0.143058360 0.834078690 0.224626430 C20 C 0.610511090 0.856227950 0.100370220 C21 C 0.591203610 0.820709140 0.050499670 C22 C 0.731346640 0.804024090 -0.023815390 C23 C 0.896455330 0.821873110 -0.051769150 C24 C 0.916873040 0.857622670 -0.001907900 C25 C 0.765226330 0.874029690 0.075906210 C26 C 1.077353780 0.874673070 -0.029567350 C27 C 1.229716630 0.858778690 -0.106820850 C28 C 1.042607680 0.806260270 -0.126455740 C29 C -0.126114990 0.797380110 0.258169970 C30 C -0.221639530 0.765561990 0.240196960 C31 C 0.055110200 0.742833620 0.109658890 C32 C 0.288943880 0.976803670 -0.021292800 C33 C 0.238319490 1.016004840 -0.028872540 C34 C 0.235005390 1.024943220 0.149389010 C35 C 0.504227630 0.827883450 0.514361670 C36 C 0.497979560 0.836412660 0.617108060 C37 C 0.411662380 0.902748840 0.588915020 H1 H 0.285240210 0.991560590 0.312094530 H2 H 0.383680860 0.903919620 0.005835580 H3 H 0.343327690 0.951386620 0.456601690 H4 H 0.509661900 0.816690670 0.319592690 H5 H 0.395597970 0.756502300 0.015180130 H6 H 0.073117090 0.855424230 0.282402240 H7 H 0.720277570 0.777352340 -0.062434080 H8 H 0.777997900 0.900680990 0.113926870 H9 H 0.116717360 0.720456730 0.053087410 H10 H -0.199245040 0.818226320 0.316259120 H11 H 1.093955670 0.901282740 0.007064780 H12 H 1.039276430 0.779717540 -0.167518710 H13 H 1.302671360 0.812040990 -0.206023640 H14 H -0.180770820 0.716751450 0.148709020 H15 H 0.443905520 0.882217010 0.719539110 H16 H 0.376707430 0.931235090 0.623248420 H17 H 0.540510270 0.798592860 0.487010320 H18 H 0.178510800 1.065781610 0.059272780 H19 H 0.211667530 1.045394110 0.212624860 H20 H 0.309203910 0.958619820 -0.088593480 N1 N -0.115286570 0.739430360 0.162400100 N2 N 1.196309250 0.823676820 -0.151222460 N3 N 0.214340350 1.037985210 0.063291560 N4 N 0.449009870 0.875686950 0.647065580 O1 O 1.377051940 0.871180280 -0.137387730 O2 O -0.375475900 0.758620620 0.281639040 O3 O 0.214614080 1.031908590 -0.101335930 O4 O 0.528157820 0.815050530 0.678690690 #END data_SH1_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 37.5865 _cell_length_b 8.7216 _cell_length_c 24.4192 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.882066850 0.292931350 0.336582600 C2 C 0.881076340 0.237927460 0.276945770 C3 C 0.845938330 0.259295280 0.254199100 C4 C 0.839154570 0.217678620 0.201291370 C5 C 0.866935200 0.153127540 0.168744690 C6 C 0.902366890 0.131285820 0.191360670 C7 C 0.908138980 0.177014830 0.247305220 C8 C 0.843744430 0.347979810 0.345458630 C9 C 0.823079310 0.326693370 0.296150500 C10 C 0.788052720 0.368355960 0.295075930 C11 C 0.772066660 0.432873940 0.342854870 C12 C 0.792700020 0.454637420 0.392629890 C13 C 0.829492670 0.408861580 0.391642790 C14 C 0.893517370 0.167728970 0.377010870 C15 C 0.924613270 0.216200290 0.407180420 C16 C 0.939312900 0.121452420 0.445549270 C17 C 0.923781670 -0.025290960 0.455596430 C18 C 0.892482150 -0.074845710 0.425391640 C19 C 0.878018820 0.029216430 0.385410570 C20 C 0.909935730 0.418091220 0.346903500 C21 C 0.934667640 0.369503580 0.388743280 C22 C 0.961791670 0.464170600 0.404331250 C23 C 0.965517950 0.610947840 0.379068740 C24 C 0.940726840 0.660627850 0.336930670 C25 C 0.912610650 0.556650190 0.321981910 C26 C 0.944578340 0.803003120 0.312721240 C27 C 0.972386420 0.908021570 0.327052900 C28 C 0.992468220 0.711341420 0.393242350 C29 C 0.877647860 -0.217189680 0.435441740 C30 C 0.891665990 -0.322301870 0.475057080 C31 C 0.937545150 -0.125764120 0.493947740 C32 C 0.929080830 0.068652420 0.159488910 C33 C 0.923842200 0.022456280 0.103747570 C34 C 0.861560660 0.108968920 0.114984660 C35 C 0.776959950 0.517235810 0.438675010 C36 C 0.740389230 0.563466110 0.440436310 C37 C 0.736739140 0.477057420 0.344067310 H1 H 0.812991700 0.232536510 0.183240600 H2 H 0.934396150 0.161588060 0.264859700 H3 H 0.771952650 0.353562640 0.258556970 H4 H 0.845293370 0.424228610 0.428388980 H5 H 0.962666910 0.155144800 0.468759080 H6 H 0.854683410 -0.005795170 0.362487970 H7 H 0.980719840 0.430385260 0.435656020 H8 H 0.893869680 0.591764330 0.290636510 H9 H 0.960790440 -0.098283570 0.518297250 H10 H 0.854350370 -0.255171820 0.413189400 H11 H 0.926272210 0.841086230 0.281317780 H12 H 1.012106900 0.683765010 0.424204790 H13 H 1.015163510 0.921519750 0.379422950 H14 H 0.932646510 -0.335983690 0.530721370 H15 H 0.696498240 0.569482210 0.390111840 H16 H 0.719410450 0.464979820 0.308862750 H17 H 0.792079530 0.533919850 0.475931140 H18 H 0.884007970 0.016515490 0.045976350 H19 H 0.836023930 0.121096600 0.094844250 H20 H 0.955545210 0.051912810 0.175923530 N1 N 0.922386790 -0.263115880 0.502554880 N2 N 0.995340030 0.848722260 0.368791630 N3 N 0.888182740 0.048536280 0.085320450 N4 N 0.722395820 0.537461480 0.389587600 O1 O 0.978371990 1.035675750 0.308608760 O2 O 0.880901410 -0.449953120 0.487324590 O3 O 0.945266690 -0.033692900 0.071901830 O4 O 0.723745570 0.619582900 0.478454920 #END data_SH1_01121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 24.4195 _cell_length_b 12.3154 _cell_length_c 14.3549 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832346080 0.606066800 0.320246310 C2 C 0.835452490 0.728819960 0.337470200 C3 C 0.781997070 0.770928570 0.361059170 C4 C 0.775471220 0.879034690 0.379223840 C5 C 0.821686150 0.949875730 0.374740920 C6 C 0.875613160 0.908073970 0.351048650 C7 C 0.880310720 0.793567360 0.332536340 C8 C 0.771412430 0.582583670 0.336516020 C9 C 0.742783830 0.681382330 0.360481050 C10 C 0.687808770 0.678847440 0.377934400 C11 C 0.658943550 0.578224540 0.372355580 C12 C 0.687485800 0.478460080 0.348274150 C13 C 0.745398780 0.485488590 0.330524810 C14 C 0.852251760 0.572669920 0.223049120 C15 C 0.896807650 0.495965740 0.230472660 C16 C 0.920748220 0.455482740 0.151793960 C17 C 0.901491070 0.489377170 0.062486560 C18 C 0.856661890 0.566546710 0.054475090 C19 C 0.832841480 0.606783010 0.139465800 C20 C 0.870278050 0.540211700 0.383961270 C21 C 0.907847210 0.476093320 0.329004790 C22 C 0.945430300 0.411057680 0.372068940 C23 C 0.947321060 0.406917860 0.471423460 C24 C 0.909638000 0.471221520 0.527191840 C25 C 0.870822700 0.538406400 0.478458790 C26 C 0.911821100 0.466625900 0.623373180 C27 C 0.950158020 0.400267080 0.673100280 C28 C 0.984509270 0.342555950 0.518648790 C29 C 0.838322030 0.598831140 -0.032356100 C30 C 0.861513560 0.559692070 -0.117696540 C31 C 0.924193840 0.451020970 -0.019408620 C32 C 0.920099180 0.977385470 0.346888900 C33 C 0.916224610 1.091548500 0.365078270 C34 C 0.817442840 1.059936200 0.392443110 C35 C 0.659142340 0.381438600 0.343069230 C36 C 0.601517820 0.372846410 0.360489960 C37 C 0.603316670 0.570936700 0.389313650 H1 H 0.735756870 0.912684200 0.397099310 H2 H 0.920211630 0.760948850 0.314761390 H3 H 0.665355960 0.751911560 0.396074700 H4 H 0.767363420 0.411917360 0.312464530 H5 H 0.954277610 0.397785100 0.155478650 H6 H 0.799372040 0.664398810 0.134849390 H7 H 0.974100080 0.362107660 0.332384080 H8 H 0.842395320 0.586913940 0.518904660 H9 H 0.957714910 0.393361990 -0.019976250 H10 H 0.804980440 0.656222280 -0.039089760 H11 H 0.883961210 0.514161530 0.665531530 H12 H 1.014072600 0.292047780 0.482702040 H13 H 1.012753590 0.292890580 0.646187240 H14 H 0.922129300 0.455797880 -0.162101200 H15 H 0.536460690 0.470602300 0.396093420 H16 H 0.578830470 0.641132290 0.407675870 H17 H 0.679996200 0.306722120 0.325202840 H18 H 0.858126540 1.205197670 0.400787920 H19 H 0.778876080 1.097975730 0.410599700 H20 H 0.960413570 0.947104230 0.329324230 N1 N 0.905255280 0.484306010 -0.102475480 N2 N 0.985373470 0.340254550 0.612175220 N3 N 0.861611570 1.124683780 0.387713110 N4 N 0.577209770 0.475185400 0.383573220 O1 O 0.955840520 0.389764620 0.757186870 O2 O 0.848801750 0.582273400 -0.197708170 O3 O 0.952393470 1.160084330 0.363509510 O4 O 0.572382220 0.292247380 0.357971190 #END data_SH1_01122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3078 _cell_length_b 18.3578 _cell_length_c 53.4616 _cell_angle_alpha 90.0 _cell_angle_beta 45.4112 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010833460 0.135496950 0.397908750 C2 C -0.061978210 0.069935010 0.422854940 C3 C -0.203527080 0.091086010 0.457523760 C4 C -0.287444620 0.040761760 0.483928950 C5 C -0.234465260 -0.032628450 0.477050580 C6 C -0.092111270 -0.054315340 0.442221980 C7 C -0.007971450 0.000759320 0.415314120 C8 C -0.104246520 0.196337990 0.422034390 C9 C -0.229414840 0.168485520 0.457020830 C10 C -0.345319110 0.213792120 0.482803820 C11 C -0.341912350 0.288600220 0.474959700 C12 C -0.216302450 0.317018260 0.439806650 C13 C -0.097013050 0.267052980 0.413584280 C14 C 0.172369160 0.152595040 0.381134670 C15 C 0.279528450 0.150189770 0.343297160 C16 C 0.430580560 0.163836320 0.323076670 C17 C 0.481628950 0.180444140 0.339540800 C18 C 0.374430430 0.182966990 0.377608970 C19 C 0.216545250 0.168169230 0.397722440 C20 C 0.037186400 0.123099940 0.365609870 C21 C 0.196752480 0.132126270 0.333790710 C22 C 0.245533300 0.123451580 0.301823450 C23 C 0.138098880 0.105456190 0.300083940 C24 C -0.022678980 0.096287540 0.331997960 C25 C -0.068235810 0.106026000 0.365014520 C26 C -0.125776330 0.078849380 0.330018540 C27 C -0.082589930 0.068936860 0.297409380 C28 C 0.181135490 0.096023730 0.268453120 C29 C 0.425062830 0.199110400 0.393288810 C30 C 0.581706520 0.213980340 0.373712400 C31 C 0.633122580 0.194716420 0.320368860 C32 C -0.041826760 -0.125533790 0.435842250 C33 C -0.123978870 -0.181089720 0.462281970 C34 C -0.314753230 -0.085781620 0.502783450 C35 C -0.214120480 0.389556640 0.432488190 C36 C -0.331777780 0.440095010 0.458235680 C37 C -0.456133030 0.336870970 0.500031360 H1 H -0.394137100 0.055260630 0.510195250 H2 H 0.098443630 -0.014420110 0.389180490 H3 H -0.440626030 0.194219690 0.509290790 H4 H -0.002418280 0.287277280 0.387221890 H5 H 0.513367350 0.162366420 0.294607130 H6 H 0.134961240 0.169799730 0.426145130 H7 H 0.364753300 0.129932540 0.277538610 H8 H -0.187678640 0.099410870 0.389088510 H9 H 0.720702310 0.194021610 0.291909200 H10 H 0.346215640 0.201131900 0.421600720 H11 H -0.245693040 0.071901830 0.353612620 H12 H 0.298440440 0.101802050 0.243407220 H13 H 0.110153890 0.072280080 0.244313530 H14 H 0.789131190 0.220569610 0.322303960 H15 H -0.534136600 0.441941080 0.510444050 H16 H -0.553917850 0.320402230 0.526874450 H17 H -0.121163700 0.411257850 0.406411180 H18 H -0.321748330 -0.192981070 0.514579960 H19 H -0.421834980 -0.074457340 0.529445500 H20 H 0.063962690 -0.142244650 0.410013910 N1 N 0.677943880 0.210191900 0.336552860 N2 N 0.077618580 0.079095760 0.267597440 N3 N -0.262198380 -0.154401860 0.495572870 N4 N -0.449992470 0.406966230 0.491915280 O1 O -0.162938550 0.053598220 0.292476270 O2 O 0.639205840 0.228738660 0.384613110 O3 O -0.090985540 -0.245253870 0.459718480 O4 O -0.341908040 0.504830780 0.454833040 #END data_SH1_01123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.3994 _cell_length_b 23.3453 _cell_length_c 25.4914 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.917028400 0.159333040 0.549700760 C2 C 0.858749940 0.147595490 0.598901070 C3 C 0.834183870 0.200805050 0.624305590 C4 C 0.782088940 0.200189900 0.669085320 C5 C 0.752199110 0.146779710 0.690534790 C6 C 0.776654750 0.093054400 0.665179860 C7 C 0.831639470 0.096032120 0.618093320 C8 C 0.923117030 0.224922150 0.549726210 C9 C 0.873592580 0.248154970 0.594192390 C10 C 0.870186980 0.306042860 0.601764060 C11 C 0.915746090 0.343294370 0.565548960 C12 C 0.965724750 0.320218780 0.520705560 C13 C 0.967243530 0.258935040 0.514495450 C14 C 1.012271400 0.129946380 0.550733610 C15 C 1.022479040 0.092654870 0.505868130 C16 C 1.102540640 0.062149460 0.499102300 C17 C 1.175807840 0.067365980 0.536545850 C18 C 1.166030280 0.104818400 0.581795960 C19 C 1.080314580 0.136018600 0.587127840 C20 C 0.873956620 0.134857420 0.499445330 C21 C 0.937782800 0.095660380 0.474463480 C22 C 0.913195810 0.068865920 0.428895020 C23 C 0.824285390 0.079825470 0.406211970 C24 C 0.759684740 0.119223360 0.431132720 C25 C 0.788925290 0.146359080 0.479079180 C26 C 0.673741360 0.129528580 0.408839400 C27 C 0.643418430 0.102928180 0.361154650 C28 C 0.795783930 0.053894030 0.360168100 C29 C 1.237415160 0.109562280 0.617824000 C30 C 1.323203500 0.078856320 0.613182170 C31 C 1.258312020 0.037518050 0.531644480 C32 C 0.747358620 0.041563530 0.686282760 C33 C 0.692611360 0.037744930 0.733102560 C34 C 0.699375040 0.143631830 0.735751170 C35 C 1.009602720 0.356674890 0.485864890 C36 C 1.008856390 0.417763430 0.491397560 C37 C 0.914553090 0.402194640 0.571298910 H1 H 0.762710790 0.239558140 0.688917010 H2 H 0.850534450 0.056397830 0.598648140 H3 H 0.833453020 0.324569410 0.634847890 H4 H 1.004181050 0.240955610 0.481283310 H5 H 1.111935250 0.033845240 0.465742030 H6 H 1.071778820 0.164152260 0.620630950 H7 H 0.959869890 0.039239240 0.409358120 H8 H 0.741663080 0.175875790 0.498212640 H9 H 1.271544160 0.008683670 0.499178530 H10 H 1.230845960 0.137320180 0.651636750 H11 H 0.625142950 0.158773510 0.427070480 H12 H 0.839420680 0.023972910 0.338983700 H13 H 0.691428290 0.045804910 0.305980530 H14 H 1.386268580 0.021223740 0.563567740 H15 H 0.956790890 0.479308250 0.541143230 H16 H 0.879026860 0.423052490 0.603542040 H17 H 1.046989790 0.339941110 0.452362160 H18 H 0.633548270 0.090887000 0.788192370 H19 H 0.677998500 0.181492350 0.757180040 H20 H 0.765176220 0.001333450 0.667719530 N1 N 1.326072420 0.043251970 0.567466600 N2 N 0.711734490 0.064994560 0.339714590 N3 N 0.672224530 0.092789800 0.755055400 N4 N 0.958011980 0.436215260 0.536622320 O1 O 0.569711940 0.108698700 0.337999340 O2 O 1.390558600 0.079631240 0.642325660 O3 O 0.662979130 -0.004959910 0.755190450 O4 O 1.044845140 0.453915880 0.463330020 #END data_SH1_01124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.467 _cell_length_b 22.9722 _cell_length_c 13.5467 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443365120 0.658390960 0.042883350 C2 C 0.415490040 0.627536040 -0.043982600 C3 C 0.451747370 0.584630570 -0.086331480 C4 C 0.434983010 0.551970800 -0.164968160 C5 C 0.381566530 0.560507880 -0.204880890 C6 C 0.344849090 0.603609050 -0.162640410 C7 C 0.364465700 0.636884450 -0.079853180 C8 C 0.499407350 0.628524660 0.045609610 C9 C 0.503131380 0.585233090 -0.031467280 C10 C 0.549853810 0.553316880 -0.042313070 C11 C 0.594821060 0.563004220 0.022836240 C12 C 0.591368530 0.606502360 0.100581840 C13 C 0.541253880 0.638968960 0.108892730 C14 C 0.446937620 0.724600600 0.029846970 C15 C 0.420072740 0.753795800 0.110902330 C16 C 0.418444450 0.813206820 0.113938640 C17 C 0.443397190 0.846131070 0.036723460 C18 C 0.470512680 0.817045540 -0.045087130 C19 C 0.471090890 0.754382360 -0.044833510 C20 C 0.411611130 0.652897520 0.140054830 C21 C 0.398439290 0.709889570 0.178384750 C22 C 0.370079110 0.715052390 0.264800100 C23 C 0.353597740 0.663909560 0.316786570 C24 C 0.366710150 0.606404080 0.278659380 C25 C 0.396663420 0.603327430 0.187340650 C26 C 0.350548160 0.557153340 0.329583720 C27 C 0.320714800 0.559346350 0.420549000 C28 C 0.324815100 0.666572070 0.404530650 C29 C 0.494554280 0.849343910 -0.119486790 C30 C 0.494390920 0.911722230 -0.121014280 C31 C 0.442987180 0.906328950 0.036056760 C32 C 0.293202000 0.611534090 -0.201864840 C33 C 0.272965260 0.578840740 -0.284219930 C34 C 0.362483650 0.528687340 -0.284392550 C35 C 0.635154770 0.615535370 0.163285730 C36 C 0.685349250 0.583657790 0.156155500 C37 C 0.643069630 0.531968000 0.015231130 H1 H 0.461433520 0.519465020 -0.198119000 H2 H 0.337644950 0.669222000 -0.047391150 H3 H 0.553684240 0.520541040 -0.099607330 H4 H 0.537938520 0.671592050 0.166434990 H5 H 0.398521260 0.836181390 0.173997010 H6 H 0.491121440 0.731942730 -0.105254590 H7 H 0.359678340 0.757352250 0.295154960 H8 H 0.406809840 0.560808780 0.157794720 H9 H 0.423729960 0.931548930 0.094027020 H10 H 0.514843320 0.828123560 -0.180704970 H11 H 0.360098240 0.514147160 0.301847910 H12 H 0.313317340 0.707556800 0.438260820 H13 H 0.288748200 0.620102870 0.516078440 H14 H 0.466290910 0.980273170 -0.037436490 H15 H 0.719905600 0.519059040 0.071427000 H16 H 0.649201110 0.498756850 -0.040490140 H17 H 0.633008040 0.647803020 0.221391190 H18 H 0.298401740 0.514132840 -0.378684670 H19 H 0.387066020 0.495691890 -0.320410780 H20 H 0.265553180 0.643495670 -0.170976570 N1 N 0.466790390 0.936190480 -0.037541470 N2 N 0.309825190 0.617744730 0.451860470 N3 N 0.312041820 0.537637440 -0.320431520 N4 N 0.684714670 0.541987960 0.077544170 O1 O 0.304405890 0.519093050 0.471621740 O2 O 0.514121000 0.944590290 -0.182322390 O3 O 0.228466160 0.582037020 -0.324801190 O4 O 0.726422770 0.587852100 0.206955330 #END data_SH1_01125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.7584 _cell_length_b 8.7224 _cell_length_c 72.656 _cell_angle_alpha 90.0 _cell_angle_beta 142.1428 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445907680 0.997473370 0.415615020 C2 C 0.437445850 1.053303060 0.433178520 C3 C 0.351669250 1.032779160 0.415578560 C4 C 0.330138920 1.075218310 0.427032420 C5 C 0.392778500 1.139789130 0.456415520 C6 C 0.479239090 1.160784230 0.474260770 C7 C 0.498678000 1.114206860 0.461170090 C8 C 0.355808390 0.942887380 0.386108730 C9 C 0.301681110 0.965158590 0.386756950 C10 C 0.218389350 0.924043600 0.362600660 C11 C 0.185320230 0.859119330 0.336799650 C12 C 0.239419930 0.836365210 0.335986310 C13 C 0.326694550 0.881594600 0.362008270 C14 C 0.477557180 1.121934360 0.411248470 C15 C 0.554372810 1.072586520 0.423748640 C16 C 0.593450700 1.166575850 0.422282620 C17 C 0.557965430 1.313398420 0.408355590 C18 C 0.480665350 1.363833120 0.395723900 C19 C 0.441960010 1.260549160 0.397848280 C20 C 0.512833540 0.871766640 0.431932460 C21 C 0.575975620 0.919402350 0.436415170 C22 C 0.641748820 0.824123950 0.450600750 C23 C 0.647640790 0.677653990 0.460933260 C24 C 0.584324800 0.628931010 0.456500420 C25 C 0.516284340 0.733525160 0.441425980 C26 C 0.590633090 0.486846190 0.466598270 C27 C 0.657875970 0.381224480 0.481646200 C28 C 0.712842010 0.576671700 0.475430100 C29 C 0.446824410 1.506246250 0.382282990 C30 C 0.484437630 1.610591880 0.379959390 C31 C 0.594832800 1.413126700 0.406240750 C32 C 0.539414680 1.223444430 0.502691600 C33 C 0.521263490 1.270478080 0.516092980 C34 C 0.374507490 1.184760370 0.469115370 C35 C 0.206757310 0.773380340 0.310888020 C36 C 0.120089050 0.727682590 0.284784190 C37 C 0.101548120 0.815456940 0.311732900 H1 H 0.266157710 1.061003940 0.414269010 H2 H 0.562832280 1.128995430 0.474151350 H3 H 0.176413400 0.939578370 0.362525070 H4 H 0.367982880 0.865487580 0.361805040 H5 H 0.651205000 1.132217300 0.431501930 H6 H 0.384282610 1.296222560 0.388554100 H7 H 0.689993680 0.857190690 0.454244650 H8 H 0.468478610 0.699127230 0.437919200 H9 H 0.652461290 1.384965270 0.415035410 H10 H 0.389313200 1.544880100 0.372810250 H11 H 0.543846550 0.449473890 0.463413130 H12 H 0.762721450 0.603524500 0.479681360 H13 H 0.764794500 0.366365330 0.495517460 H14 H 0.587495590 1.622891460 0.391567370 H15 H 0.010700560 0.723018510 0.269507550 H16 H 0.056789100 0.828276800 0.310396080 H17 H 0.246480300 0.755959750 0.310052540 H18 H 0.420746170 1.277810380 0.505931810 H19 H 0.311799190 1.173295080 0.457429340 H20 H 0.603946340 1.239557930 0.516160520 N1 N 0.560061860 1.550572890 0.393014830 N2 N 0.716811540 0.439598790 0.484917160 N3 N 0.434691070 1.245191190 0.496806210 N4 N 0.072148770 0.754652290 0.287771660 O1 O 0.669879910 0.253747830 0.491471570 O2 O 0.460451680 1.738222260 0.368684050 O3 O 0.568880220 1.326734180 0.540818270 O4 O 0.084458310 0.671302190 0.261511310 #END data_SH1_01126 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.084 _cell_length_b 42.2719 _cell_length_c 10.6637 _cell_angle_alpha 102.544 _cell_angle_beta 118.2934 _cell_angle_gamma 32.0401 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.180906870 0.824196730 0.125004430 C2 C 0.315174630 0.770814660 0.074782080 C3 C 0.240064970 0.799204010 -0.078283230 C4 C 0.337721850 0.760124610 -0.145590230 C5 C 0.513916830 0.691266390 -0.063902360 C6 C 0.590396600 0.662346390 0.090194240 C7 C 0.482044730 0.705636790 0.155971320 C8 C 0.021119540 0.886093960 -0.015722160 C9 C 0.060011590 0.869793370 -0.133698080 C10 C -0.064793890 0.917931010 -0.269469040 C11 C -0.233342290 0.984233380 -0.293871890 C12 C -0.273429250 1.001006980 -0.175655410 C13 C -0.137441720 0.948495760 -0.034689700 C14 C 0.112552190 0.818736120 0.164565770 C15 C 0.162212830 0.813121390 0.321799330 C16 C 0.114444170 0.807670340 0.381039690 C17 C 0.015421100 0.807569730 0.286801360 C18 C -0.035041580 0.813207050 0.128442880 C19 C 0.018541980 0.818821640 0.071539700 C20 C 0.274833970 0.821126100 0.276413170 C21 C 0.261589830 0.814582460 0.390289610 C22 C 0.336614990 0.810934130 0.534159980 C23 C 0.427911600 0.813615740 0.571079780 C24 C 0.441773990 0.820199650 0.457056900 C25 C 0.360436420 0.823850860 0.307180330 C26 C 0.530511890 0.822741630 0.494014750 C27 C 0.612294150 0.819177310 0.642524810 C28 C 0.506331800 0.810128580 0.714831210 C29 C -0.130959060 0.813063530 0.038156380 C30 C -0.185452930 0.807515820 0.092759070 C31 C -0.036466000 0.802198830 0.340770330 C32 C 0.761152870 0.595600850 0.168293710 C33 C 0.870972670 0.551747350 0.104727760 C34 C 0.618662800 0.649423970 -0.126449080 C35 C -0.437073900 1.065374530 -0.200456360 C36 C -0.574045300 1.118284680 -0.339965850 C37 C -0.364528600 1.034893240 -0.429022830 H1 H 0.284372680 0.780238970 -0.260426220 H2 H 0.536885440 0.684936820 0.270787700 H3 H -0.038877790 0.906973840 -0.359906740 H4 H -0.164971590 0.960080540 0.054770310 H5 H 0.150108860 0.803386090 0.498777310 H6 H -0.017892270 0.823065170 -0.046280620 H7 H 0.328537620 0.806006930 0.621749530 H8 H 0.369415980 0.828776590 0.220675930 H9 H -0.004651010 0.797795990 0.457187360 H10 H -0.169198030 0.817237790 -0.079853680 H11 H 0.541598550 0.827635410 0.409997000 H12 H 0.502493670 0.805189510 0.806663960 H13 H 0.648478030 0.810167600 0.851988300 H14 H -0.167002200 0.798282730 0.290035590 H15 H -0.617212660 1.133618180 -0.548215900 H16 H -0.346118230 1.026862790 -0.523175640 H17 H -0.468257220 1.078384080 -0.113221920 H18 H 0.859763740 0.554552900 -0.093687770 H19 H 0.572420100 0.666741430 -0.240498420 H20 H 0.819334990 0.573580880 0.283035760 N1 N -0.129566990 0.802242830 0.249548880 N2 N 0.591408490 0.812764170 0.746390050 N3 N 0.783982790 0.584836120 -0.046983730 N4 N -0.521883780 1.096820210 -0.448850880 O1 O 0.693519300 0.820902790 0.687957630 O2 O -0.269766140 0.806820520 0.024110000 O3 O 1.022448150 0.492446800 0.162474280 O4 O -0.722420030 1.176544800 -0.374497760 #END data_SH1_01127 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.1041 _cell_length_b 15.07 _cell_length_c 21.4642 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801434620 0.595456310 0.387620270 C2 C 0.803686760 0.522737990 0.437547090 C3 C 0.750357350 0.513888770 0.467645100 C4 C 0.743152300 0.452586780 0.513820600 C5 C 0.788537280 0.397518770 0.532070560 C6 C 0.842331510 0.406046420 0.501985640 C7 C 0.847762980 0.471624840 0.453599930 C8 C 0.741128920 0.627182880 0.392425630 C9 C 0.712050030 0.577839610 0.440013010 C10 C 0.657514160 0.595550630 0.452045430 C11 C 0.629550200 0.662925430 0.417379500 C12 C 0.658550190 0.712859810 0.369414370 C13 C 0.715973800 0.691660530 0.358541280 C14 C 0.843919070 0.669731190 0.398104360 C15 C 0.879924040 0.677937430 0.344597150 C16 C 0.920982350 0.740411790 0.344136830 C17 C 0.928033870 0.797349380 0.396718190 C18 C 0.891950200 0.789478550 0.450734610 C19 C 0.849336930 0.722599270 0.448904760 C20 C 0.817010830 0.562151010 0.322404880 C21 C 0.863448580 0.612060200 0.298244560 C22 C 0.884152610 0.593137160 0.240512220 C23 C 0.859667890 0.523924960 0.204344940 C24 C 0.812919770 0.473412860 0.228356120 C25 C 0.792654320 0.495956290 0.289428510 C26 C 0.789518130 0.406508410 0.192949140 C27 C 0.809115350 0.383116890 0.132089360 C28 C 0.878943660 0.501945200 0.145654790 C29 C 0.899132410 0.844958100 0.501414520 C30 C 0.941302220 0.911887630 0.504089190 C31 C 0.968881580 0.861724910 0.398760250 C32 C 0.886013930 0.352390770 0.520019130 C33 C 0.881402750 0.286773910 0.568068930 C34 C 0.783587280 0.334408650 0.578513900 C35 C 0.631077460 0.777968190 0.336107980 C36 C 0.573951430 0.799998930 0.346267990 C37 C 0.574399850 0.683609530 0.427605500 H1 H 0.703515870 0.444629620 0.537158290 H2 H 0.887575500 0.478918290 0.430640720 H3 H 0.634737650 0.559436830 0.487541640 H4 H 0.738270090 0.728217190 0.322952920 H5 H 0.948576670 0.747919440 0.304525510 H6 H 0.822038800 0.715757870 0.488772360 H7 H 0.918998310 0.629641040 0.221303760 H8 H 0.757814650 0.458999930 0.308090560 H9 H 0.997585250 0.872223200 0.360607500 H10 H 0.872498530 0.839653620 0.541849570 H11 H 0.754712690 0.368510850 0.210384960 H12 H 0.913569100 0.536086870 0.124150490 H13 H 0.869507410 0.420849030 0.069721870 H14 H 1.004599380 0.961346790 0.449936220 H15 H 0.508736320 0.762034200 0.402098660 H16 H 0.549628000 0.649781990 0.462405380 H17 H 0.652278270 0.815519990 0.300309930 H18 H 0.822985060 0.237456640 0.628802960 H19 H 0.745059580 0.323543980 0.603390120 H20 H 0.926221650 0.358197000 0.497927170 N1 N 0.974565230 0.914378110 0.448838710 N2 N 0.855115880 0.436507240 0.112666020 N3 N 0.826984500 0.283512920 0.594737540 N4 N 0.549137620 0.747313890 0.394290900 O1 O 0.791871450 0.325759180 0.096820900 O2 O 0.951488750 0.964254240 0.546015010 O3 O 0.916834820 0.236020980 0.587757960 O4 O 0.545584110 0.855742210 0.319931690 #END data_SH1_01128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.636 _cell_length_b 23.636 _cell_length_c 23.636 _cell_angle_alpha 117.9624 _cell_angle_beta 117.9624 _cell_angle_gamma 117.9624 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.512717050 0.364369490 0.745933640 C2 C 0.432970540 0.323330910 0.639866770 C3 C 0.415494830 0.375937280 0.664887370 C4 C 0.346933780 0.351113820 0.581901530 C5 C 0.292842750 0.273076430 0.470645080 C6 C 0.310039590 0.219805290 0.444840220 C7 C 0.383071880 0.248819280 0.535241310 C8 C 0.538904340 0.446017290 0.834180700 C9 C 0.480369310 0.451069920 0.783877520 C10 C 0.491969120 0.519080830 0.847913800 C11 C 0.562113690 0.584917410 0.964504720 C12 C 0.621286290 0.580262160 1.015711370 C13 C 0.606243560 0.507281300 0.944602940 C14 C 0.435129370 0.242073160 0.682486930 C15 C 0.513576420 0.252758760 0.723127300 C16 C 0.463079050 0.153984210 0.677835460 C17 C 0.332695550 0.040520710 0.590373750 C18 C 0.253167510 0.029088680 0.549053140 C19 C 0.310915250 0.135839230 0.599548780 C20 C 0.643863870 0.446053550 0.827183050 C21 C 0.641389760 0.377660500 0.811725790 C22 C 0.748813710 0.433207690 0.875900060 C23 C 0.863146480 0.558880530 0.958056030 C24 C 0.866354040 0.628298430 0.974087400 C25 C 0.750653890 0.565558130 0.904372050 C26 C 0.977575290 0.749958670 1.053875630 C27 C 1.093626850 0.813935910 1.124015090 C28 C 0.974587100 0.619661780 1.025272650 C29 C 0.127011250 -0.081212360 0.464324600 C30 C 0.067871670 -0.188429500 0.413044600 C31 C 0.276670080 -0.062341480 0.541537810 C32 C 0.257237000 0.144333490 0.336800690 C33 C 0.184271600 0.114410800 0.245755750 C34 C 0.222593430 0.244852540 0.383445450 C35 C 0.689022310 0.644378380 1.128712020 C36 C 0.705018280 0.717477210 1.200799830 C37 C 0.576896720 0.655166460 1.033245910 H1 H 0.332423420 0.389478500 0.598513280 H2 H 0.396892180 0.209923620 0.517564320 H3 H 0.448915460 0.524387040 0.812158000 H4 H 0.649709510 0.502722250 0.981329890 H5 H 0.519975140 0.159617480 0.706867100 H6 H 0.253058730 0.129023330 0.569794660 H7 H 0.749451320 0.383864740 0.865934310 H8 H 0.751265940 0.615879520 0.915162030 H9 H 0.328798130 -0.062078110 0.567122660 H10 H 0.067002140 -0.090689830 0.432972970 H11 H 0.980984060 0.802452220 1.066478560 H12 H 0.980810890 0.575065160 1.019025130 H13 H 1.161941640 0.781710260 1.150736080 H14 H 0.113530060 -0.242789310 0.424098200 H15 H 0.653735000 0.767376230 1.192380090 H16 H 0.536049160 0.663815480 1.002167880 H17 H 0.733432500 0.641530100 1.167649960 H18 H 0.121477800 0.150979880 0.216220350 H19 H 0.205044650 0.280483420 0.395097560 H20 H 0.269471580 0.104219550 0.316702860 N1 N 0.153787010 -0.167902760 0.459397020 N2 N 1.080755310 0.737925880 1.101878380 N3 N 0.172797580 0.171159260 0.279580500 N4 N 0.643409370 0.716163280 1.142667190 O1 O 1.196796560 0.920404310 1.196695360 O2 O -0.041814190 -0.289962900 0.338189690 O3 O 0.133486640 0.049358340 0.147738970 O4 O 0.762293440 0.777567960 1.300962770 #END data_SH1_01129 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1936 _cell_length_b 33.6806 _cell_length_c 8.6681 _cell_angle_alpha 90.0 _cell_angle_beta 102.9433 _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 0.871743240 0.900728550 0.608471150 C2 C 0.867173360 0.943878390 0.663218940 C3 C 0.975079920 0.962856120 0.675753370 C4 C 0.989652800 1.001565150 0.722918780 C5 C 0.897820920 1.023061240 0.759628600 C6 C 0.788971140 1.004156650 0.747278100 C7 C 0.777981270 0.963327350 0.697052140 C8 C 0.993774800 0.897094770 0.591089210 C9 C 1.052600210 0.934209860 0.631575900 C10 C 1.162951410 0.937524900 0.624151660 C11 C 1.219543160 0.904170990 0.576251370 C12 C 1.160878150 0.866720960 0.535328310 C13 C 1.044690060 0.864767100 0.545096140 C14 C 0.841084140 0.870504180 0.724299070 C15 C 0.746791010 0.846531830 0.645645750 C16 C 0.705557400 0.817606160 0.727556620 C17 C 0.756133560 0.811249920 0.890864890 C18 C 0.851066640 0.835260810 0.970808750 C19 C 0.891328570 0.865348180 0.879245280 C20 C 0.784918600 0.891444860 0.455268500 C21 C 0.712396040 0.859355460 0.480910340 C22 C 0.628660280 0.846274520 0.359279660 C23 C 0.613359200 0.864477060 0.207171780 C24 C 0.686027900 0.896787870 0.180480670 C25 C 0.772994120 0.909464750 0.312479710 C26 C 0.670476290 0.914213940 0.032708840 C27 C 0.584400340 0.902006750 -0.100050590 C28 C 0.529977810 0.852439140 0.079909780 C29 C 0.899436120 0.828858650 1.129001030 C30 C 0.860533400 0.799066110 1.222050840 C31 C 0.717861970 0.782395990 0.979461980 C32 C 0.700591180 1.025242520 0.783127580 C33 C 0.709924500 1.065886360 0.833303120 C34 C 0.907838600 1.062283760 0.807940230 C35 C 1.216470210 0.834601660 0.489071280 C36 C 1.332058150 0.835980170 0.478647850 C37 C 1.331138700 0.905855850 0.566647590 H1 H 1.069853510 1.016500300 0.733280770 H2 H 0.697419040 0.948743870 0.687156500 H3 H 1.209026680 0.965070980 0.653942740 H4 H 0.999588440 0.837078570 0.515028880 H5 H 0.634816700 0.799199650 0.671229460 H6 H 0.962050230 0.883543870 0.936889810 H7 H 0.573059760 0.822223830 0.375462440 H8 H 0.827998850 0.933518800 0.294774070 H9 H 0.647623470 0.763164600 0.929525850 H10 H 0.970130490 0.846562870 1.189616500 H11 H 0.724096070 0.938282960 0.011584050 H12 H 0.472077120 0.828608180 0.089131820 H13 H 0.456192040 0.861098020 -0.154422840 H14 H 0.738470590 0.755866400 1.196899910 H15 H 1.464017500 0.875512850 0.514529230 H16 H 1.381259200 0.932541520 0.594951800 H17 H 1.173582990 0.806594150 0.458363680 H18 H 0.828126150 1.110504080 0.877020360 H19 H 0.985794550 1.078682940 0.820377040 H20 H 0.619230820 1.011452950 0.774319150 N1 N 0.767057780 0.777067260 1.132909720 N2 N 0.517495270 0.870102860 -0.061874580 N3 N 0.820033220 1.081781710 0.841724080 N4 N 1.382257050 0.874014420 0.521207890 O1 O 0.562889560 0.915091120 -0.234953330 O2 O 0.896322420 0.790789770 1.361498210 O3 O 0.638233220 1.087336850 0.867842570 O4 O 1.389465010 0.809724210 0.439591510 #END data_SH1_01130 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.4598 _cell_length_b 30.9862 _cell_length_c 18.302 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.983218020 0.626246880 0.935536400 C2 C 0.907422680 0.644690140 0.989760800 C3 C 0.870478750 0.685763940 0.964106290 C4 C 0.801875140 0.707909930 1.004345640 C5 C 0.767065460 0.690244490 1.071703120 C6 C 0.803909370 0.648920720 1.097868140 C7 C 0.876121520 0.626873940 1.053445120 C8 C 0.985609030 0.661174170 0.876185910 C9 C 0.918349700 0.695856400 0.894558290 C10 C 0.908891320 0.730470930 0.848865950 C11 C 0.965734870 0.732125540 0.783052090 C12 C 1.033578990 0.697337770 0.764203180 C13 C 1.040839180 0.661599660 0.814176960 C14 C 1.085200630 0.617565380 0.969903970 C15 C 1.111960140 0.572699930 0.961246970 C16 C 1.200374420 0.557940800 0.988048950 C17 C 1.265927330 0.587064080 1.024540590 C18 C 1.239494290 0.632264240 1.033452330 C19 C 1.145509400 0.646193770 1.004240560 C20 C 0.954619730 0.581552820 0.906306460 C21 C 1.031999360 0.550647750 0.922306350 C22 C 1.021616140 0.508640260 0.900996840 C23 C 0.934057370 0.495535720 0.862942570 C24 C 0.855866900 0.526460900 0.846647020 C25 C 0.870413150 0.570323230 0.870265030 C26 C 0.771359920 0.513429760 0.809770870 C27 C 0.755558820 0.469929920 0.785842990 C28 C 0.919636070 0.453453610 0.840116430 C29 C 1.303522350 0.660199220 1.068876840 C30 C 1.397342820 0.646932910 1.098309930 C31 C 1.356309180 0.573886120 1.052713770 C32 C 0.769714160 0.632103810 1.163181900 C33 C 0.697885620 0.653569510 1.208130130 C34 C 0.697714620 0.711262340 1.114623100 C35 C 1.088277840 0.699258120 0.700326630 C36 C 1.082051550 0.734552530 0.649929470 C37 C 0.959105260 0.766364800 0.734829020 H1 H 0.772956430 0.738819080 0.986282410 H2 H 0.904428710 0.596016530 1.072091050 H3 H 0.858892330 0.756935630 0.861412030 H4 H 1.091058560 0.635362030 0.801022150 H5 H 1.222211190 0.524394840 0.982261400 H6 H 1.124545680 0.679788250 1.010380980 H7 H 1.078647880 0.484801140 0.912349230 H8 H 0.812890800 0.593833330 0.858582380 H9 H 1.381954510 0.540826780 1.048538900 H10 H 1.284562130 0.693902490 1.075794900 H11 H 0.712719910 0.536189030 0.797371600 H12 H 0.973984180 0.428311040 0.849935250 H13 H 0.826569910 0.411131700 0.787914360 H14 H 1.482572780 0.592054640 1.107258590 H15 H 1.008147490 0.792280010 0.638300710 H16 H 0.910494200 0.793649440 0.744520680 H17 H 1.138983850 0.673537430 0.685786420 H18 H 0.615481970 0.709505820 1.208843370 H19 H 0.666292160 0.742170350 1.099339950 H20 H 0.796651820 0.601372090 1.183148960 N1 N 1.416515020 0.601987790 1.086786340 N2 N 0.836516840 0.442026300 0.804424110 N3 N 0.666292740 0.693887800 1.177755270 N4 N 1.013461260 0.767070940 0.673302490 O1 O 0.684504990 0.454809600 0.753113140 O2 O 1.459464800 0.668542550 1.130421000 O3 O 0.662495740 0.641923200 1.266362650 O4 O 1.126376550 0.739711090 0.592330650 #END data_SH1_01131 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.0422 _cell_length_b 13.9188 _cell_length_c 27.3494 _cell_angle_alpha 90.0 _cell_angle_beta 31.595 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129995230 0.648745920 0.734477920 C2 C 0.143994630 0.746577390 0.695500440 C3 C 0.147021290 0.736381920 0.639755330 C4 C 0.159054250 0.815105640 0.598225610 C5 C 0.168592960 0.907211010 0.610246140 C6 C 0.165613360 0.918024160 0.666256910 C7 C 0.152788640 0.832864290 0.708530340 C8 C 0.125354020 0.581605290 0.695036150 C9 C 0.135602070 0.635365220 0.639475990 C10 C 0.133523140 0.589277430 0.597604670 C11 C 0.121186700 0.487962530 0.609103050 C12 C 0.110827230 0.433382970 0.664921130 C13 C 0.113518610 0.485316290 0.707553770 C14 C 0.191274250 0.620090220 0.706048420 C15 C 0.159063060 0.603522800 0.787932880 C16 C 0.203993260 0.577151430 0.778455170 C17 C 0.282731940 0.566103190 0.687377540 C18 C 0.315546840 0.582650210 0.604644280 C19 C 0.265796270 0.610318330 0.618406100 C20 C 0.059351370 0.646735780 0.841336470 C21 C 0.078282420 0.619842200 0.870774630 C22 C 0.023402590 0.613637400 0.963655260 C23 C -0.052530010 0.633857120 1.031199940 C24 C -0.072005030 0.660966070 1.002091410 C25 C -0.012125600 0.666459300 0.903420790 C26 C -0.145719050 0.680410360 1.068080990 C27 C -0.206058340 0.675330840 1.166561840 C28 C -0.110299660 0.628715720 1.126075620 C29 C 0.391870860 0.571744220 0.516759840 C30 C 0.442263260 0.544267440 0.501678440 C31 C 0.330816420 0.539533070 0.673691070 C32 C 0.174930350 1.007551830 0.677442800 C33 C 0.187746770 1.093104200 0.635921640 C34 C 0.180930950 0.989281690 0.569823380 C35 C 0.098909370 0.335285710 0.675615930 C36 C 0.096052480 0.282368840 0.633732960 C37 C 0.118548990 0.437660010 0.568327330 H1 H 0.161571490 0.809367710 0.556011940 H2 H 0.150388260 0.839554420 0.750546470 H3 H 0.141058560 0.628006490 0.555522050 H4 H 0.105912080 0.445800960 0.749426070 H5 H 0.181186940 0.564287600 0.838841890 H6 H 0.289271190 0.622970540 0.557514750 H7 H 0.036152630 0.593590560 0.987577890 H8 H -0.025597640 0.686554300 0.880417920 H9 H 0.311213510 0.525764150 0.731318430 H10 H 0.416858100 0.583879500 0.454730250 H11 H -0.160815100 0.700650660 1.047159280 H12 H -0.100895170 0.609103960 1.153957060 H13 H -0.223185410 0.644203980 1.257420740 H14 H 0.439470560 0.510192140 0.577831040 H15 H 0.105011150 0.306079290 0.550198740 H16 H 0.125702020 0.472526790 0.525624210 H17 H 0.091134190 0.293990300 0.717013510 H18 H 0.198729670 1.134743910 0.552438570 H19 H 0.183981650 0.987874620 0.527022130 H20 H 0.172810170 1.016388450 0.718990380 N1 N 0.404665040 0.529669310 0.587204140 N2 N -0.181226350 0.648137430 1.188065150 N3 N 0.189717360 1.075011090 0.582304630 N4 N 0.106846940 0.342344420 0.580332840 O1 O -0.272756310 0.690798800 1.230779350 O2 O 0.510098770 0.532539830 0.427925670 O3 O 0.196698280 1.175356580 0.640910680 O4 O 0.085975530 0.196388510 0.638268210 #END data_SH1_01132 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3337 _cell_length_b 12.3634 _cell_length_c 23.9542 _cell_angle_alpha 90.0 _cell_angle_beta 86.6211 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910181550 0.660955120 0.326453130 C2 C 0.897364020 0.675429300 0.263778130 C3 C 0.873525140 0.573392640 0.238892820 C4 C 0.858941860 0.567962910 0.183121060 C5 C 0.867402910 0.663497670 0.149709530 C6 C 0.891371090 0.766480910 0.174467020 C7 C 0.906018410 0.767885880 0.233403370 C8 C 0.891119480 0.539765320 0.334696150 C9 C 0.869695220 0.490322360 0.282318850 C10 C 0.850376820 0.382256530 0.280203300 C11 C 0.851493360 0.318739120 0.329944820 C12 C 0.872997360 0.367946630 0.382811380 C13 C 0.892864310 0.482084810 0.382807830 C14 C 1.007039670 0.695635070 0.343809540 C15 C 0.998291540 0.778661820 0.386241840 C16 C 1.076466870 0.821289820 0.407717420 C17 C 1.166563100 0.783338390 0.388008960 C18 C 1.175908310 0.699788720 0.345312830 C19 C 1.091402100 0.657536610 0.324044310 C20 C 0.845192620 0.733012840 0.363520240 C21 C 0.899187080 0.801552540 0.398309990 C22 C 0.854912530 0.872468400 0.434696210 C23 C 0.755251860 0.878367490 0.438087420 C24 C 0.700446670 0.809635250 0.403204290 C25 C 0.750439810 0.736290840 0.365567560 C26 C 0.603959290 0.816003060 0.406812570 C27 C 0.552984040 0.888482550 0.444004740 C28 C 0.706818330 0.948650950 0.474149180 C29 C 1.263494850 0.663601700 0.326520440 C30 C 1.348370540 0.704676850 0.347179740 C31 C 1.247998230 0.823585650 0.408273330 C32 C 0.899399480 0.858517900 0.141731360 C33 C 0.885089650 0.858704510 0.083022030 C34 C 0.853424430 0.662680680 0.093078450 C35 C 0.873883160 0.305699220 0.430740930 C36 C 0.854299300 0.192020420 0.431563190 C37 C 0.832482470 0.209069620 0.330223020 H1 H 0.840963690 0.492316840 0.163421330 H2 H 0.923938220 0.843968670 0.252586750 H3 H 0.834074090 0.343177740 0.241389430 H4 H 0.909053460 0.520170850 0.421851080 H5 H 1.071790450 0.883724330 0.439614540 H6 H 1.097011310 0.595192090 0.292182500 H7 H 0.893857570 0.924826480 0.461281080 H8 H 0.710724060 0.684400540 0.339234740 H9 H 1.247584600 0.885901800 0.440101270 H10 H 1.271222060 0.601442580 0.294758210 H11 H 0.562510800 0.765210260 0.381036150 H12 H 0.741990060 1.002761020 0.501636410 H13 H 0.578132180 1.004232410 0.502991560 H14 H 1.391109670 0.816320630 0.404046250 H15 H 0.820023150 0.071011920 0.377457600 H16 H 0.815791530 0.165804100 0.292751850 H17 H 0.889802360 0.341527200 0.470301770 H18 H 0.851489660 0.752438500 0.021208880 H19 H 0.835356220 0.589586460 0.071201650 H20 H 0.917204390 0.935571590 0.159743350 N1 N 1.331828630 0.786375950 0.388970550 N2 N 0.613031280 0.952502780 0.476461320 N3 N 0.861852720 0.753783590 0.062660540 N4 N 0.834020600 0.151298350 0.377640940 O1 O 0.468519500 0.901067380 0.450739860 O2 O 1.428956710 0.679120870 0.333821950 O3 O 0.890231110 0.934365700 0.050167260 O4 O 0.853049460 0.129338890 0.471032700 #END data_SH1_01133 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.2659 _cell_length_b 18.1758 _cell_length_c 16.265 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190752480 0.526434870 0.314895730 C2 C 0.248803570 0.507505130 0.345609330 C3 C 0.261640380 0.431545970 0.327746360 C4 C 0.311560420 0.403074370 0.349976740 C5 C 0.350822700 0.448747960 0.390853350 C6 C 0.338192390 0.525250930 0.409031590 C7 C 0.285032170 0.552586850 0.384324110 C8 C 0.171814340 0.453177310 0.277592720 C9 C 0.214498870 0.398280430 0.286092650 C10 C 0.206173340 0.328709080 0.256854970 C11 C 0.155173160 0.310693290 0.217965770 C12 C 0.112023570 0.365660160 0.209192660 C13 C 0.122837640 0.438136510 0.241033900 C14 C 0.152527360 0.554704700 0.383020970 C15 C 0.132031430 0.627062430 0.362581710 C16 C 0.097117640 0.662602210 0.415144260 C17 C 0.081074810 0.627854970 0.490154040 C18 C 0.101535420 0.555033430 0.511132110 C19 C 0.138219830 0.519939880 0.453683460 C20 C 0.189877990 0.590362750 0.253360380 C21 C 0.154904080 0.648898380 0.283187420 C22 C 0.148251900 0.711420850 0.237654150 C23 C 0.176012980 0.718493470 0.160654060 C24 C 0.211278040 0.659807100 0.130239380 C25 C 0.216908710 0.595066780 0.180530500 C26 C 0.237981220 0.667220720 0.055588420 C27 C 0.232886170 0.731225220 0.004695590 C28 C 0.170777910 0.780539380 0.112063740 C29 C 0.085738000 0.521871680 0.583931560 C30 C 0.049277340 0.555931660 0.641861340 C31 C 0.045846990 0.661268930 0.545587560 C32 C 0.376508930 0.569006490 0.448653000 C33 C 0.429613150 0.542782990 0.473711570 C34 C 0.401953150 0.422819700 0.414745480 C35 C 0.062784840 0.347638000 0.171422570 C36 C 0.051273050 0.275820650 0.139363140 C37 C 0.144530690 0.241177600 0.187262570 H1 H 0.322207880 0.346199990 0.337266990 H2 H 0.274895420 0.609507020 0.397369330 H3 H 0.237573930 0.286479100 0.262471950 H4 H 0.091134650 0.479838950 0.235044710 H5 H 0.081147240 0.716974950 0.401227610 H6 H 0.153895940 0.465623980 0.468301070 H7 H 0.122214120 0.756181590 0.258683500 H8 H 0.243035320 0.550732400 0.158829430 H9 H 0.028645720 0.715458990 0.534937660 H10 H 0.100726970 0.467681530 0.600126140 H11 H 0.264322810 0.623869550 0.032390140 H12 H 0.145371900 0.826893950 0.129928370 H13 H 0.193318070 0.831360400 0.004703790 H14 H 0.005624950 0.652173420 0.655942370 H15 H 0.088733620 0.174703580 0.128656450 H16 H 0.174316870 0.196891270 0.191149280 H17 H 0.030400950 0.388138860 0.164580480 H18 H 0.475441600 0.447569290 0.470394940 H19 H 0.414811580 0.366588950 0.403673070 H20 H 0.367522670 0.626017560 0.462469740 N1 N 0.031443920 0.627290170 0.615692840 N2 N 0.197384640 0.785712360 0.039890430 N3 N 0.438086530 0.467022130 0.453116280 N4 N 0.096179100 0.225768270 0.150957650 O1 O 0.254316450 0.743808670 -0.061813630 O2 O 0.032607640 0.532140050 0.707570990 O3 O 0.466488500 0.576086580 0.508810000 O4 O 0.009641010 0.253726810 0.105080440 #END data_SH1_01134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.2319 _cell_length_b 28.7187 _cell_length_c 13.7034 _cell_angle_alpha 90.0 _cell_angle_beta 70.3233 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396940280 1.374991250 0.583502440 C2 C 0.466411260 1.415011430 0.627324410 C3 C 0.377189130 1.422855750 0.734988310 C4 C 0.419160220 1.457103150 0.789312800 C5 C 0.551350830 1.484997560 0.739119580 C6 C 0.641711610 1.477302250 0.630779400 C7 C 0.592671010 1.440785660 0.577006590 C8 C 0.258530240 1.360824040 0.677634490 C9 C 0.249902660 1.389673060 0.765796980 C10 C 0.134608140 1.382920010 0.858187000 C11 C 0.023091610 1.347273070 0.866983930 C12 C 0.031043440 1.318102760 0.778581300 C13 C 0.154728790 1.326628440 0.682991310 C14 C 0.352684600 1.389173170 0.489356100 C15 C 0.432207050 1.360330720 0.401188090 C16 C 0.409324050 1.367100240 0.308784210 C17 C 0.306611650 1.402750420 0.299985560 C18 C 0.226167030 1.431912280 0.388395740 C19 C 0.254264600 1.423375920 0.483994220 C20 C 0.510175530 1.334960120 0.539690860 C21 C 0.528648730 1.327135250 0.432008570 C22 C 0.624931780 1.292890020 0.377682000 C23 C 0.706908720 1.264986030 0.427885660 C24 C 0.688890340 1.272659560 0.536244820 C25 C 0.586063660 1.309166700 0.590027140 C26 C 0.768839430 1.245441040 0.584121020 C27 C 0.871669270 1.208958710 0.531874050 C28 C 0.805854240 1.229869220 0.376652940 C29 C 0.126931790 1.466339110 0.379044200 C30 C 0.097522320 1.475353040 0.284560710 C31 C 0.279118150 1.411120880 0.208381520 C32 C 0.769523610 1.504518340 0.582906160 C33 C 0.820090290 1.541014030 0.635140550 C34 C 0.599048400 1.520126450 0.790340890 C35 C -0.077535410 1.283674250 0.787936770 C36 C -0.201427740 1.274674920 0.882409650 C37 C -0.095995600 1.338913300 0.958579850 H1 H 0.354086830 1.463695960 0.870246420 H2 H 0.658666960 1.434544170 0.496172700 H3 H 0.125572750 1.404115770 0.925563360 H4 H 0.162489190 1.305216840 0.616239880 H5 H 0.467660160 1.345910470 0.241402080 H6 H 0.195293210 1.444785270 0.550748890 H7 H 0.640817590 1.286311680 0.296734990 H8 H 0.571174990 1.315387200 0.670881030 H9 H 0.334060290 1.391076700 0.138696110 H10 H 0.066481980 1.488233200 0.444373510 H11 H 0.756255360 1.250865400 0.664739440 H12 H 0.826188290 1.221749990 0.295896610 H13 H 0.953771740 1.178516240 0.387685050 H14 H 0.162439520 1.450786550 0.134916410 H15 H -0.286143840 1.299260730 1.032036310 H16 H -0.110729400 1.358965290 1.028257300 H17 H -0.072663330 1.261771520 0.722616540 H18 H 0.757966950 1.571488370 0.779302170 H19 H 0.538609730 1.528262030 0.871081420 H20 H 0.837574780 1.499077850 0.502303130 N1 N 0.181882810 1.444895940 0.202320850 N2 N 0.881517490 1.204161180 0.425813230 N3 N 0.723862780 1.545831570 0.741183770 N4 N -0.199283680 1.305136490 0.964644060 O1 O 0.947804000 1.182891690 0.565921540 O2 O 0.013015140 1.504566040 0.267288250 O3 O 0.930265000 1.567079340 0.601092890 O4 O -0.303224600 1.245472740 0.899674400 #END data_SH1_01135 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5768 _cell_length_b 14.4629 _cell_length_c 24.5837 _cell_angle_alpha 90.0 _cell_angle_beta 112.3226 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730750110 0.778695280 0.487307220 C2 C 0.766791490 0.874583270 0.475610540 C3 C 0.846201680 0.865903210 0.450051750 C4 C 0.889336500 0.943287180 0.436095230 C5 C 0.855518650 1.032495700 0.446911170 C6 C 0.775625700 1.041769380 0.472621500 C7 C 0.732654700 0.958115750 0.486523130 C8 C 0.798058700 0.714341850 0.465700720 C9 C 0.865342650 0.767782250 0.443979950 C10 C 0.932123360 0.723932000 0.422519730 C11 C 0.934941940 0.625262810 0.421703540 C12 C 0.867451160 0.571020690 0.443492470 C13 C 0.798523250 0.620533950 0.465647220 C14 C 0.747535850 0.763031010 0.551931400 C15 C 0.647628500 0.740662220 0.556969630 C16 C 0.644467810 0.723990220 0.610975480 C17 C 0.740258260 0.728797760 0.662226280 C18 C 0.841105760 0.751265760 0.657493860 C19 C 0.840158300 0.768243470 0.599596940 C20 C 0.610600090 0.762847480 0.455980950 C21 C 0.563777120 0.740553110 0.498216060 C22 C 0.457009540 0.723749010 0.479628510 C23 C 0.392239720 0.728367640 0.418384150 C24 C 0.438808890 0.750763360 0.375620620 C25 C 0.551670000 0.767863230 0.397459500 C26 C 0.375360440 0.755068160 0.316408390 C27 C 0.262920780 0.738277920 0.293848940 C28 C 0.283787330 0.712023260 0.397128520 C29 C 0.933415170 0.755735810 0.707406770 C30 C 0.935927610 0.739069380 0.765384420 C31 C 0.741699990 0.712554640 0.717960560 C32 C 0.743443570 1.128493670 0.482921630 C33 C 0.785294020 1.212512760 0.469384540 C34 C 0.896488790 1.113108260 0.433658720 C35 C 0.870792600 0.475493610 0.442498190 C36 C 0.938859730 0.425008870 0.420623850 C37 C 1.000981280 0.577294450 0.400486630 H1 H 0.949102470 0.938640240 0.416858150 H2 H 0.672989270 0.963690910 0.505720480 H3 H 0.983455870 0.762475700 0.405949060 H4 H 0.747628170 0.581231480 0.482080210 H5 H 0.570450340 0.707055620 0.615946860 H6 H 0.914622280 0.785104780 0.595216540 H7 H 0.419900750 0.706862530 0.510460550 H8 H 0.587787050 0.784654430 0.366207930 H9 H 0.670293550 0.695374960 0.725569050 H10 H 1.008889670 0.772394890 0.704368200 H11 H 0.409224280 0.771680080 0.284216740 H12 H 0.242486330 0.694899150 0.425834170 H13 H 0.145406420 0.704790700 0.324098770 H14 H 0.833308450 0.705551580 0.806061010 H15 H 1.050614930 0.449876350 0.384628960 H16 H 1.053889790 0.612101560 0.383421500 H17 H 0.820889330 0.434471900 0.458610460 H18 H 0.893650850 1.254795040 0.434464950 H19 H 0.956268350 1.112680970 0.414412160 H20 H 0.684030370 1.136164570 0.502038030 N1 N 0.832992120 0.717545830 0.765407880 N2 N 0.224785350 0.716854780 0.339278250 N3 N 0.863211960 1.196113880 0.444311070 N4 N 1.001984090 0.484440530 0.400241790 O1 O 0.199375700 0.740116340 0.242899450 O2 O 1.012038360 0.741073400 0.812283300 O3 O 0.763082470 1.292304720 0.476473830 O4 O 0.948514100 0.341388560 0.417593520 #END data_SH1_01136 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2311 _cell_length_b 19.5375 _cell_length_c 17.6862 _cell_angle_alpha 90.0 _cell_angle_beta 69.0511 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.048668090 0.634787820 0.203783200 C2 C -0.066618590 0.609381810 0.250264160 C3 C -0.088755000 0.548359440 0.212706440 C4 C -0.187329730 0.517103450 0.244549300 C5 C -0.268051960 0.545069430 0.314957980 C6 C -0.246350860 0.606471080 0.353088870 C7 C -0.141230390 0.637447630 0.317191790 C8 C 0.089991180 0.581760250 0.135678040 C9 C 0.007144580 0.531443110 0.142544770 C10 C 0.027061210 0.479285380 0.087700930 C11 C 0.129969650 0.474858240 0.023774850 C12 C 0.213742860 0.525316400 0.016481220 C13 C 0.188701460 0.579259420 0.075793230 C14 C 0.052600980 0.708403660 0.172748160 C15 C 0.117859280 0.750741570 0.204359440 C16 C 0.132165690 0.818477030 0.184209010 C17 C 0.082359730 0.847035360 0.131864020 C18 C 0.016574560 0.804734410 0.099812370 C19 C 0.004008770 0.733686720 0.122879040 C20 C 0.118681590 0.639604830 0.256464480 C21 C 0.158319600 0.708614330 0.255624290 C22 C 0.222615800 0.724300590 0.298817990 C23 C 0.250262360 0.672202430 0.344647170 C24 C 0.210669480 0.602633070 0.345778810 C25 C 0.143216330 0.588752210 0.299250700 C26 C 0.237916860 0.552563140 0.390373520 C27 C 0.304927350 0.565403310 0.437048020 C28 C 0.315011300 0.685208510 0.389468520 C29 C -0.031294530 0.832901590 0.049158920 C30 C -0.019723350 0.903483120 0.025539600 C31 C 0.094127050 0.915237410 0.109474350 C32 C -0.325099340 0.633137710 0.421255090 C33 C -0.430163950 0.603032920 0.457835930 C34 C -0.369178320 0.515558190 0.349726550 C35 C 0.313133420 0.520552530 -0.045654880 C36 C 0.339537930 0.467249410 -0.105238340 C37 C 0.154519710 0.423174670 -0.033390690 H1 H -0.205978310 0.471220920 0.217482420 H2 H -0.123599430 0.683266410 0.344810130 H3 H -0.033796310 0.440844230 0.091522680 H4 H 0.250186310 0.617351120 0.071311660 H5 H 0.180789570 0.851371140 0.207145070 H6 H -0.044776370 0.701360120 0.099566220 H7 H 0.253430300 0.775736800 0.299189140 H8 H 0.112956000 0.537157010 0.299369850 H9 H 0.141684180 0.950438900 0.130491110 H10 H -0.080406700 0.801863760 0.024969390 H11 H 0.208875240 0.500623820 0.391627640 H12 H 0.348024300 0.735538780 0.392089370 H13 H 0.387179230 0.645196070 0.464698450 H14 H 0.055394750 0.990745540 0.044053730 H15 H 0.269290600 0.382234960 -0.134497520 H16 H 0.096979630 0.383452280 -0.032584450 H17 H 0.376040230 0.557841320 -0.051629980 H18 H -0.517431160 0.521018380 0.441030280 H19 H -0.392280600 0.469760790 0.325339650 H20 H -0.309777310 0.678814200 0.450104870 N1 N 0.046347380 0.940732250 0.060133130 N2 N 0.339713400 0.635210210 0.432034200 N3 N -0.443574900 0.542973260 0.415968710 N4 N 0.252013650 0.420262200 -0.092882080 O1 O 0.334111520 0.525556880 0.478431910 O2 O -0.057908970 0.933791640 -0.018467830 O3 O -0.505531980 0.621894550 0.517570010 O4 O 0.423888260 0.457933250 -0.162345610 #END data_SH1_01137 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.5622 _cell_length_b 16.6325 _cell_length_c 35.0584 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.505799660 0.877463060 0.626475270 C2 C 0.437684780 0.936828350 0.617247550 C3 C 0.467376390 1.018449190 0.618746840 C4 C 0.416400530 1.081135420 0.611415500 C5 C 0.333858200 1.065482170 0.602296200 C6 C 0.303545760 0.983489290 0.600732580 C7 C 0.359696810 0.919581620 0.608683710 C8 C 0.577549290 0.933899380 0.633404130 C9 C 0.553021260 1.016655670 0.628637530 C10 C 0.607865070 1.077124640 0.633525370 C11 C 0.689313320 1.058032970 0.643339320 C12 C 0.714437330 0.974879010 0.648184200 C13 C 0.654349510 0.913408250 0.642721080 C14 C 0.486959850 0.822998740 0.660635260 C15 C 0.490934920 0.739478490 0.649461610 C16 C 0.476107150 0.680503110 0.675658100 C17 C 0.456731950 0.701907630 0.714024520 C18 C 0.452626760 0.785842810 0.725478110 C19 C 0.468747530 0.845673740 0.696800430 C20 C 0.520987420 0.816125340 0.594607210 C21 C 0.511768280 0.735269560 0.609030000 C22 C 0.522678680 0.671091640 0.585270030 C23 C 0.543175460 0.684434080 0.546218600 C24 C 0.552556870 0.765643400 0.531500800 C25 C 0.540426790 0.831189400 0.557698220 C26 C 0.572407940 0.777897570 0.493630740 C27 C 0.584708960 0.713437270 0.467134850 C28 C 0.554900490 0.621732490 0.520910730 C29 C 0.433815910 0.805919090 0.762709660 C30 C 0.417581820 0.747231280 0.791640270 C31 C 0.441193240 0.644724150 0.741704410 C32 C 0.223494920 0.968993520 0.591876900 C33 C 0.166724160 1.031799740 0.583882410 C34 C 0.279622250 1.126602400 0.594631780 C35 C 0.793469760 0.957046650 0.657687400 C36 C 0.854105430 1.017392120 0.663241090 C37 C 0.747311630 1.116800420 0.648630230 H1 H 0.437205330 1.142986000 0.612357110 H2 H 0.338165340 0.858050740 0.607647760 H3 H 0.590973220 1.139764880 0.630109150 H4 H 0.671984740 0.851056290 0.646217240 H5 H 0.478704150 0.617331310 0.667990300 H6 H 0.465955310 0.908578880 0.704819820 H7 H 0.516105850 0.609773260 0.595398560 H8 H 0.547179670 0.892167150 0.547228500 H9 H 0.442924650 0.580836520 0.735694700 H10 H 0.430609440 0.868208440 0.771530340 H11 H 0.579532620 0.838096910 0.482388190 H12 H 0.549137210 0.559357040 0.529416920 H13 H 0.582600950 0.589758790 0.465981800 H14 H 0.411819130 0.624299270 0.797669670 H15 H 0.865576940 1.140539830 0.661675200 H16 H 0.733917380 1.180254430 0.645601880 H17 H 0.812793970 0.895356930 0.661360730 H18 H 0.162996230 1.155267180 0.580559810 H19 H 0.296982630 1.189411730 0.595154210 H20 H 0.200321150 0.908194390 0.590636030 N1 N 0.423119630 0.666583710 0.777580920 N2 N 0.574132980 0.636044680 0.484319920 N3 N 0.202301220 1.110126980 0.586134620 N4 N 0.823494230 1.097105790 0.657848890 O1 O 0.602267730 0.716972230 0.433325310 O2 O 0.400458920 0.757779240 0.825168780 O3 O 0.095180320 1.026253000 0.575791430 O4 O 0.925198510 1.008857150 0.671616910 #END data_SH1_01138 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4325 _cell_length_b 14.9503 _cell_length_c 36.0338 _cell_angle_alpha 90.0 _cell_angle_beta 41.2197 _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 0.745225240 0.033204410 0.807829770 C2 C 0.627727690 0.111057580 0.830929770 C3 C 0.460566540 0.080771560 0.876658140 C4 C 0.335543120 0.139652240 0.903420040 C5 C 0.371101200 0.231013730 0.885940740 C6 C 0.539046010 0.261980060 0.839950490 C7 C 0.666314220 0.197300210 0.813144510 C8 C 0.627311080 -0.044764220 0.845247970 C9 C 0.460310820 -0.014641900 0.885428240 C10 C 0.334973690 -0.073649120 0.923026830 C11 C 0.370049510 -0.164977540 0.922343010 C12 C 0.537830600 -0.195777340 0.882023420 C13 C 0.665442480 -0.130970080 0.843306950 C14 C 0.864499740 0.016147710 0.744841930 C15 C 1.030971990 0.022916740 0.714575910 C16 C 1.157335540 0.010046890 0.657631950 C17 C 1.123851660 -0.010081780 0.628340260 C18 C 0.956609960 -0.017006370 0.658523680 C19 C 0.827870620 -0.002852750 0.718484480 C20 C 0.861362890 0.050400900 0.810301830 C21 C 1.029051560 0.043894430 0.754658910 C22 C 1.153046660 0.056947160 0.747238950 C23 C 1.115892770 0.077005500 0.794691870 C24 C 0.947410790 0.083658600 0.850820580 C25 C 0.821270930 0.069315920 0.856386170 C26 C 0.912769930 0.103128970 0.896491890 C27 C 1.036631520 0.117620310 0.891781250 C28 C 1.236495210 0.090860370 0.789624410 C29 C 0.925525610 -0.036537700 0.629750860 C30 C 1.052012860 -0.050828590 0.570098360 C31 C 1.246963900 -0.023758500 0.570751650 C32 C 0.572140210 0.350602530 0.823350220 C33 C 0.447138210 0.415932820 0.849512380 C34 C 0.249408590 0.293465660 0.911515820 C35 C 0.570457400 -0.284369810 0.881722800 C36 C 0.445106790 -0.349826440 0.919916170 C37 C 0.248025420 -0.227555010 0.959415360 H1 H 0.208949140 0.118588710 0.937879690 H2 H 0.792291130 0.219187000 0.778771490 H3 H 0.208490750 -0.052711780 0.953630580 H4 H 0.791306230 -0.152726530 0.812935890 H5 H 1.283452250 0.014765240 0.633921150 H6 H 0.702386100 -0.007742510 0.741692840 H7 H 1.280006970 0.052431870 0.705885700 H8 H 0.694912340 0.074001070 0.897926880 H9 H 1.374960370 -0.019897910 0.544952820 H10 H 0.801496000 -0.041848620 0.651816870 H11 H 0.787790740 0.108234560 0.938445900 H12 H 1.365180040 0.087204410 0.749432060 H13 H 1.287129520 0.119704180 0.830891740 H14 H 1.302851220 -0.052517280 0.502097910 H15 H 0.194415970 -0.358421790 0.985131180 H16 H 0.119731160 -0.210488990 0.990833240 H17 H 0.694898570 -0.307982670 0.851888200 H18 H 0.196489550 0.424271980 0.913172960 H19 H 0.121023580 0.276270110 0.946083520 H20 H 0.696705590 0.374341480 0.789169990 N1 N 1.211913190 -0.042606840 0.544287640 N2 N 1.198012000 0.109645370 0.834993540 N3 N 0.286399640 0.378983590 0.894198940 N4 N 0.284564990 -0.313037340 0.957825790 O1 O 1.020721590 0.135093900 0.928837310 O2 O 1.039293930 -0.068308610 0.540402060 O3 O 0.461664690 0.495391540 0.838524010 O4 O 0.459208610 -0.429267880 0.923538570 #END data_SH1_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 31.2047 _cell_length_b 31.2047 _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 0.342337340 -0.325377640 0.345581830 C2 C 0.388734240 -0.341591710 0.344740050 C3 C 0.401426120 -0.354989360 0.435685610 C4 C 0.441739830 -0.370596420 0.450442470 C5 C 0.471143640 -0.373561520 0.375621560 C6 C 0.458594840 -0.360139580 0.283897720 C7 C 0.415762610 -0.343931140 0.271973120 C8 C 0.329893750 -0.330946470 0.446713490 C9 C 0.365395310 -0.348473660 0.498126230 C10 C 0.361190110 -0.356031440 0.590030350 C11 C 0.321601120 -0.346525240 0.634761730 C12 C 0.285730950 -0.328878940 0.583459220 C13 C 0.291802440 -0.321504000 0.486798360 C14 C 0.337784890 -0.279120410 0.311369480 C15 C 0.308888700 -0.277376950 0.233978820 C16 C 0.300241370 -0.239037540 0.192694330 C17 C 0.319887580 -0.200834570 0.226453120 C18 C 0.349002280 -0.202342650 0.304320050 C19 C 0.357054240 -0.243525250 0.345373690 C20 C 0.312942970 -0.349858400 0.279487460 C21 C 0.293678300 -0.320692500 0.214454070 C22 C 0.266238010 -0.335872320 0.149041410 C23 C 0.256767010 -0.380607840 0.145399160 C24 C 0.276035080 -0.410153890 0.210627260 C25 C 0.304721220 -0.392548900 0.278199200 C26 C 0.266649950 -0.453421540 0.206489530 C27 C 0.238189350 -0.471531900 0.139745070 C28 C 0.229243240 -0.397717750 0.080658220 C29 C 0.367856240 -0.165154300 0.336476760 C30 C 0.360237350 -0.123886330 0.296516800 C31 C 0.312281570 -0.161179490 0.187328330 C32 C 0.487321400 -0.363140880 0.211915690 C33 C 0.530073350 -0.379182120 0.222450970 C34 C 0.512329070 -0.389100120 0.386628270 C35 C 0.247527990 -0.319790260 0.627445280 C36 C 0.240885100 -0.326910250 0.723567920 C37 C 0.315568090 -0.353531270 0.727587910 H1 H 0.452059690 -0.380870650 0.518093800 H2 H 0.405841280 -0.333773610 0.204046150 H3 H 0.387368480 -0.369178310 0.630195360 H4 H 0.265404510 -0.308357100 0.447432230 H5 H 0.278657380 -0.236865610 0.134463120 H6 H 0.378682780 -0.245269620 0.403504620 H7 H 0.251349200 -0.314634830 0.099404980 H8 H 0.319385560 -0.414101670 0.327411320 H9 H 0.291051550 -0.157083680 0.129126450 H10 H 0.389570720 -0.165924500 0.394392530 H11 H 0.280819120 -0.475685460 0.254710820 H12 H 0.213480870 -0.378070040 0.029457200 H13 H 0.200721750 -0.452190820 0.031157530 H14 H 0.325451610 -0.096852630 0.191427270 H15 H 0.273841630 -0.349522260 0.835902480 H16 H 0.340547230 -0.366575860 0.771053800 H17 H 0.220632930 -0.306649290 0.589897260 H18 H 0.569424570 -0.402952190 0.323704390 H19 H 0.524369420 -0.399805810 0.452515050 H20 H 0.478304680 -0.353239900 0.143379790 N1 N 0.331203870 -0.125763160 0.220511170 N2 N 0.220916950 -0.439935370 0.078820220 N3 N 0.539318320 -0.391529700 0.315015190 N4 N 0.277975490 -0.344294070 0.767876440 O1 O 0.227591760 -0.508926960 0.129575110 O2 O 0.374966540 -0.089141580 0.318878090 O3 O 0.558015390 -0.383277570 0.164359130 O4 O 0.208818690 -0.320159910 0.769462410 #END data_SH1_01140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2812 _cell_length_b 15.7678 _cell_length_c 12.2425 _cell_angle_alpha 120.4724 _cell_angle_beta 53.674 _cell_angle_gamma 112.3868 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.848087270 0.785967080 0.806704170 C2 C 0.740392670 0.716623340 0.779745350 C3 C 0.789236640 0.634738490 0.640611450 C4 C 0.708965970 0.563805500 0.594802470 C5 C 0.576920380 0.571136590 0.685065510 C6 C 0.527076930 0.653339240 0.825238570 C7 C 0.615583670 0.726104530 0.868487340 C8 C 0.963631900 0.734937320 0.668113250 C9 C 0.925932490 0.645948950 0.572259590 C10 C 1.014556620 0.588866370 0.442002140 C11 C 1.144246980 0.617659490 0.401402960 C12 C 1.182891270 0.707128220 0.497320840 C13 C 1.085882180 0.764689980 0.633315490 C14 C 0.854592200 0.892866120 0.830667710 C15 C 0.844903530 0.960180830 0.971005230 C16 C 0.848595520 1.059528270 1.014549530 C17 C 0.862065730 1.096244430 0.920718050 C18 C 0.871880330 1.028936100 0.779314060 C19 C 0.867472020 0.924954000 0.738567900 C20 C 0.833699410 0.799432750 0.948314830 C21 C 0.832105470 0.902968110 1.043047280 C22 C 0.819979850 0.931627010 1.175610010 C23 C 0.808915790 0.858797240 1.219739390 C24 C 0.810447870 0.754456470 1.124969590 C25 C 0.823446220 0.728121210 0.986426880 C26 C 0.799651430 0.684521630 1.168771650 C27 C 0.786631680 0.709307800 1.306217370 C28 C 0.796395370 0.883614170 1.352676940 C29 C 0.884909440 1.065267410 0.689270720 C30 C 0.889470680 1.168480650 0.727937510 C31 C 0.866376080 1.196037090 0.959213860 C32 C 0.399033900 0.659741240 0.911806970 C33 C 0.309520570 0.588060150 0.870613030 C34 C 0.491422870 0.501488790 0.644142430 C35 C 1.308743490 0.734339450 0.456959760 C36 C 1.406608580 0.678012740 0.322088950 C37 C 1.237877470 0.562696040 0.270922750 H1 H 0.743273530 0.501570620 0.490771410 H2 H 0.580118170 0.787921910 0.972677320 H3 H 0.988692690 0.521690330 0.368064410 H4 H 1.112939270 0.831648250 0.706231060 H5 H 0.841503280 1.111634130 1.119421530 H6 H 0.874641890 0.873652230 0.633517400 H7 H 0.818521000 1.008914700 1.248770790 H8 H 0.824790240 0.650657990 0.914313650 H9 H 0.859754070 1.251385440 1.062425760 H10 H 0.892300970 1.015804360 0.583806590 H11 H 0.800682030 0.606670020 1.099062870 H12 H 0.794346110 0.959503100 1.430031520 H13 H 0.776996010 0.832389940 1.488964290 H14 H 0.882176580 1.301724670 0.897860420 H15 H 1.427103880 0.550838760 0.139735320 H16 H 1.217616740 0.495059840 0.192939380 H17 H 1.338507070 0.800789000 0.527551100 H18 H 0.305754950 0.458893100 0.700390450 H19 H 0.520247920 0.437877490 0.541616950 H20 H 0.360960680 0.720618000 1.016326680 N1 N 0.879116100 1.228508790 0.868772670 N2 N 0.786146060 0.813546780 1.391385590 N3 N 0.367700880 0.510250340 0.731234200 N4 N 1.359146610 0.591537890 0.235534760 O1 O 0.776434500 0.654346220 1.356153500 O2 O 0.900611900 1.208801530 0.657875030 O3 O 0.195212920 0.586051540 0.937587940 O4 O 1.519954410 0.694667410 0.275240220 #END data_SH1_01141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.6986 _cell_length_b 16.0799 _cell_length_c 15.745 _cell_angle_alpha 90.0 _cell_angle_beta 68.5833 _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 0.313160580 0.591187290 0.726936910 C2 C 0.255073610 0.552944360 0.774714170 C3 C 0.234705070 0.571496870 0.871138250 C4 C 0.183476410 0.543191710 0.926809790 C5 C 0.150320780 0.495304310 0.889170650 C6 C 0.170546530 0.476389720 0.792185430 C7 C 0.224787000 0.507664210 0.736469620 C8 C 0.323783820 0.633552380 0.806372660 C9 C 0.276776870 0.620860490 0.890523010 C10 C 0.277529860 0.653549350 0.970143710 C11 C 0.324929400 0.700189960 0.969615300 C12 C 0.372393200 0.713217990 0.885179870 C13 C 0.369540330 0.677480840 0.803161490 C14 C 0.357944320 0.526917410 0.676801280 C15 C 0.383445700 0.548087070 0.581279810 C16 C 0.424603980 0.498818640 0.523824730 C17 C 0.442185960 0.426516300 0.558717090 C18 C 0.416712500 0.404822930 0.654780130 C19 C 0.373526540 0.458757720 0.712450730 C20 C 0.315828070 0.651332420 0.649852830 C21 C 0.357655090 0.624269050 0.564777470 C22 C 0.366946730 0.669127180 0.486929590 C23 C 0.335138980 0.742682420 0.490216410 C24 C 0.292972290 0.770302580 0.575596140 C25 C 0.284798620 0.720859270 0.655672140 C26 C 0.262393900 0.841625510 0.578025180 C27 C 0.269932040 0.891624350 0.499059380 C28 C 0.342787460 0.790441060 0.413541520 C29 C 0.434052180 0.334664970 0.687873930 C30 C 0.476954300 0.280246680 0.631538560 C31 C 0.483648600 0.374463950 0.503679710 C32 C 0.138104420 0.429953120 0.756431320 C33 C 0.084034980 0.398298870 0.810792140 C34 C 0.098189670 0.465083940 0.942323790 C35 C 0.418089270 0.758492460 0.885421680 C36 C 0.421685690 0.794524150 0.966349680 C37 C 0.327927430 0.734667790 1.048166310 H1 H 0.167224400 0.556272300 0.999455760 H2 H 0.240549780 0.494174980 0.663989960 H3 H 0.242755930 0.644909150 1.034255980 H4 H 0.404551350 0.686552980 0.739549370 H5 H 0.444422920 0.513351310 0.451804510 H6 H 0.354049190 0.443557440 0.784277980 H7 H 0.398117330 0.650127760 0.422173940 H8 H 0.253535380 0.740510120 0.719953750 H9 H 0.504880240 0.385879670 0.431356590 H10 H 0.415368210 0.317966160 0.759258790 H11 H 0.230909900 0.862725050 0.641218180 H12 H 0.373272370 0.774494360 0.347141290 H13 H 0.318138160 0.893950110 0.362116480 H14 H 0.529760120 0.269073790 0.497535250 H15 H 0.374883360 0.803288420 1.103529600 H16 H 0.294498830 0.728051910 1.114039610 H17 H 0.453632190 0.768552560 0.822952150 H18 H 0.029764340 0.398304630 0.944532900 H19 H 0.079868290 0.476195660 1.015157000 H20 H 0.152765020 0.415527870 0.684341010 N1 N 0.499360520 0.306854500 0.538345290 N2 N 0.312262060 0.859350080 0.418618400 N3 N 0.067904010 0.420189840 0.905089930 N4 N 0.373039980 0.778266820 1.045666580 O1 O 0.245564880 0.955307620 0.493048330 O2 O 0.495545650 0.217062260 0.653018460 O3 O 0.051889520 0.356930550 0.786917300 O4 O 0.459604120 0.835376730 0.974755500 #END data_SH1_01142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6555 _cell_length_b 20.1104 _cell_length_c 24.2904 _cell_angle_alpha 90.0 _cell_angle_beta 48.0581 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169000800 0.970538620 0.269048640 C2 C 0.238259080 0.925901780 0.250399990 C3 C 0.301411000 0.915598980 0.171398900 C4 C 0.369092700 0.877135450 0.142643810 C5 C 0.376954240 0.847285490 0.191041440 C6 C 0.313642750 0.857436120 0.270612630 C7 C 0.243559970 0.898385210 0.298118680 C8 C 0.199347720 0.984620230 0.192264760 C9 C 0.277587260 0.951557760 0.135800190 C10 C 0.315833920 0.957525560 0.063061650 C11 C 0.278081290 0.996535730 0.043299100 C12 C 0.199340980 1.029954590 0.099828160 C13 C 0.161582570 1.022087990 0.175647490 C14 C 0.083008050 0.937881220 0.322227410 C15 C 0.026360110 0.978135140 0.387860290 C16 C -0.053980680 0.958107960 0.442744610 C17 C -0.081481060 0.897333070 0.434813930 C18 C -0.024817950 0.856563250 0.368908690 C19 C 0.059176090 0.879862630 0.312705740 C20 C 0.155398620 1.033749810 0.311310090 C21 C 0.070688040 1.036837660 0.381176600 C22 C 0.045116530 1.089341030 0.427805710 C23 C 0.102494470 1.140959080 0.407087970 C24 C 0.187849720 1.138188510 0.336857020 C25 C 0.211679680 1.081827680 0.289712490 C26 C 0.242920390 1.188438910 0.317331700 C27 C 0.220352740 1.244903370 0.363514910 C28 C 0.079992060 1.195222010 0.452127540 C29 C -0.052087110 0.797792320 0.361779380 C30 C -0.135423320 0.773795930 0.417112200 C31 C -0.162080420 0.874684120 0.488593940 C32 C 0.321856270 0.828292470 0.316994300 C33 C 0.391141230 0.787389410 0.290649170 C34 C 0.444117460 0.807899860 0.164966170 C35 C 0.163314150 1.067619730 0.080089970 C36 C 0.199951580 1.076023390 0.004945720 C37 C 0.314029900 1.004280300 -0.029425050 H1 H 0.417388060 0.868625950 0.083511690 H2 H 0.195735180 0.906509000 0.357305990 H3 H 0.374621050 0.933193770 0.019597990 H4 H 0.102850970 1.046646360 0.218555910 H5 H -0.097754040 0.987438560 0.492585190 H6 H 0.102311140 0.850105990 0.263175020 H7 H -0.018167480 1.092833000 0.480587440 H8 H 0.275081250 1.078926000 0.237119630 H9 H -0.208415830 0.901870960 0.539433090 H10 H -0.010417090 0.767083780 0.312948030 H11 H 0.306586670 1.186856770 0.265187900 H12 H 0.017744520 1.201324720 0.505371950 H13 H 0.118253500 1.282615290 0.464575210 H14 H -0.245403600 0.801105260 0.519340670 H15 H 0.303892780 1.046674580 -0.099831270 H16 H 0.372608380 0.981166010 -0.075061330 H17 H 0.104720340 1.092695830 0.121730880 H18 H 0.499313410 0.751660110 0.192188680 H19 H 0.494141560 0.797699420 0.106547070 H20 H 0.275092470 0.835532420 0.376299030 N1 N -0.186253770 0.817317630 0.479665060 N2 N 0.135270620 1.243052820 0.431237020 N3 N 0.449904640 0.780436680 0.211771350 N4 N 0.277127610 1.041281600 -0.046420920 O1 O 0.263323860 1.291924640 0.352152290 O2 O -0.166278690 0.723057070 0.416871690 O3 O 0.404917950 0.759294690 0.326096970 O4 O 0.174057120 1.107822880 -0.018893350 #END data_SH1_01143 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.2789 _cell_length_b 40.2496 _cell_length_c 13.2437 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.924499750 0.122750450 0.553782270 C2 C 0.801815590 0.116165790 0.545268610 C3 C 0.746042780 0.128423000 0.633814360 C4 C 0.635674890 0.125087450 0.641856350 C5 C 0.576032250 0.109454630 0.562424030 C6 C 0.631613400 0.097058780 0.473077670 C7 C 0.747956260 0.101184580 0.468272100 C8 C 0.932822070 0.140074320 0.656639060 C9 C 0.826261160 0.143064980 0.702007270 C10 C 0.815008170 0.157821390 0.794302800 C11 C 0.908965240 0.170227850 0.845433460 C12 C 1.016476210 0.167305170 0.800236400 C13 C 1.023950920 0.151552310 0.702894370 C14 C 0.993601470 0.091095130 0.546659650 C15 C 1.070103160 0.093657650 0.464135380 C16 C 1.139917880 0.068056660 0.444258440 C17 C 1.136772650 0.038853230 0.505405410 C18 C 1.059999540 0.036098920 0.588596210 C19 C 0.988190920 0.063758670 0.606388810 C20 C 0.969740110 0.143666860 0.466540200 C21 C 1.055489470 0.125848650 0.415072950 C22 C 1.107247360 0.140021250 0.334571890 C23 C 1.076107070 0.172451570 0.301760010 C24 C 0.989876890 0.190534700 0.353192270 C25 C 0.937920130 0.174510180 0.437592130 C26 C 0.960339380 0.221928590 0.320792740 C27 C 1.011090390 0.238274870 0.236961360 C28 C 1.125689160 0.187977900 0.220739940 C29 C 1.057632200 0.007707440 0.647356450 C30 C 1.128434240 -0.020069580 0.630801340 C31 C 1.205536790 0.012201600 0.488711400 C32 C 0.573078790 0.081954640 0.396590040 C33 C 0.457289890 0.077624200 0.400025680 C34 C 0.464276210 0.105415620 0.566587910 C35 C 1.106939070 0.179406470 0.850392420 C36 C 1.101110510 0.195154940 0.947293400 C37 C 0.902329350 0.185380500 0.938950610 H1 H 0.591860350 0.134082580 0.707577520 H2 H 0.790777850 0.092094010 0.402207860 H3 H 0.735881270 0.160374850 0.830002570 H4 H 1.103466370 0.149151650 0.668028070 H5 H 1.198140760 0.069363720 0.382719840 H6 H 0.930385630 0.062146480 0.668095300 H7 H 1.171901870 0.127159250 0.294629290 H8 H 0.873449490 0.187623080 0.476872190 H9 H 1.265234310 0.012122200 0.428445990 H10 H 1.000811480 0.005406960 0.709458630 H11 H 0.896262770 0.235600290 0.358543250 H12 H 1.190620060 0.176337480 0.178080320 H13 H 1.131483670 0.229683510 0.132076820 H14 H 1.251462400 -0.034368000 0.534661280 H15 H 0.986459920 0.207886910 1.053809300 H16 H 0.825581170 0.188606150 0.978142230 H17 H 1.187326170 0.177356480 0.817419310 H18 H 0.328400230 0.087758700 0.494438530 H19 H 0.416333870 0.113899710 0.630265390 H20 H 0.613654380 0.072643440 0.329770100 N1 N 1.200795630 -0.014963690 0.547437070 N2 N 1.094730750 0.218501040 0.191503900 N3 N 0.410250630 0.090611540 0.490753960 N4 N 0.992075770 0.196827110 0.985319980 O1 O 0.991959020 0.265732220 0.201832340 O2 O 1.133651490 -0.046221480 0.677397560 O3 O 0.397444150 0.064773780 0.337509380 O4 O 1.174860420 0.206693670 0.998339480 #END data_SH1_01144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3397 _cell_length_b 18.4763 _cell_length_c 28.6749 _cell_angle_alpha 90.0 _cell_angle_beta 151.6553 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068376310 0.490078820 0.216996220 C2 C 0.251743040 0.525928240 0.276920390 C3 C 0.426074970 0.500815490 0.377391990 C4 C 0.606486100 0.526036710 0.443741310 C5 C 0.621504980 0.577216430 0.413210510 C6 C 0.446686170 0.602734680 0.312208870 C7 C 0.260126570 0.574494980 0.245177600 C8 C 0.156618110 0.441819580 0.293976380 C9 C 0.367828570 0.449309350 0.387834640 C10 C 0.476270970 0.410889990 0.467084230 C11 C 0.379756230 0.363441660 0.456540860 C12 C 0.167228950 0.355627900 0.362301890 C13 C 0.059719680 0.397303680 0.281106180 C14 C -0.082142220 0.544647880 0.169384070 C15 C -0.269176200 0.534729730 0.064131660 C16 C -0.424722100 0.577930460 0.007100540 C17 C -0.401247730 0.632754600 0.052083720 C18 C -0.213442060 0.643048400 0.157973390 C19 C -0.054187750 0.596132920 0.214765280 C20 C -0.052698970 0.447924640 0.127698320 C21 C -0.251145540 0.475504470 0.038605440 C22 C -0.384416310 0.445530140 -0.049968020 C23 C -0.326413660 0.386965030 -0.053867060 C24 C -0.126940690 0.358921540 0.035497860 C25 C 0.007834890 0.392370210 0.126939910 C26 C -0.072283320 0.302189630 0.030899540 C27 C -0.204318350 0.268221440 -0.059399930 C28 C -0.455166780 0.354608480 -0.141466900 C29 C -0.192285980 0.696300700 0.200797680 C30 C -0.349045540 0.743504460 0.145496470 C31 C -0.553646680 0.677986940 -0.002056890 C32 C 0.462867690 0.652313970 0.283408750 C33 C 0.647210850 0.681026930 0.349053190 C34 C 0.800262970 0.604547970 0.477240550 C35 C 0.075219410 0.309522020 0.352885520 C36 C 0.179720520 0.267616330 0.432837010 C37 C 0.482184610 0.323269940 0.534249340 H1 H 0.739659540 0.508029660 0.519628340 H2 H 0.128170600 0.592908630 0.169558720 H3 H 0.635086480 0.415548520 0.538372800 H4 H -0.098883870 0.392172630 0.210266740 H5 H -0.566725580 0.571585850 -0.072111620 H6 H 0.086955760 0.603021730 0.293837200 H7 H -0.534354280 0.465253890 -0.117943600 H8 H 0.157208020 0.372162650 0.194337180 H9 H -0.698465160 0.674134890 -0.081280900 H10 H -0.053137140 0.704407980 0.279542960 H11 H 0.075813040 0.280912920 0.096975760 H12 H -0.606448370 0.372030570 -0.211526340 H13 H -0.491868240 0.276228590 -0.207454490 H14 H -0.639825410 0.761998980 0.001978890 H15 H 0.463758880 0.249835440 0.579543370 H16 H 0.640714880 0.325751990 0.607011570 H17 H -0.082881320 0.303312010 0.283072730 H18 H 0.941590960 0.672385250 0.493907260 H19 H 0.937876630 0.588533490 0.553751420 H20 H 0.333677030 0.671654960 0.208411460 N1 N -0.527398260 0.729105570 0.042206180 N2 N -0.396591530 0.299600500 -0.142962560 N3 N 0.810042580 0.652653220 0.446508300 N4 N 0.387567790 0.279046930 0.522221840 O1 O -0.172785210 0.218154970 -0.072335160 O2 O -0.347543120 0.792064630 0.175079640 O3 O 0.679198400 0.724680950 0.332036810 O4 O 0.114704330 0.225483540 0.433207730 #END data_SH1_01145 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.2659 _cell_length_b 12.2652 _cell_length_c 23.345 _cell_angle_alpha 90.0 _cell_angle_beta 90.9538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707610320 0.751852530 0.603452950 C2 C 0.596495210 0.703205620 0.586498930 C3 C 0.597897150 0.586243510 0.593841630 C4 C 0.506756780 0.526368470 0.581141670 C5 C 0.410441220 0.579997810 0.560626650 C6 C 0.408423560 0.697690770 0.553131910 C7 C 0.506560980 0.757036070 0.567123670 C8 C 0.772603830 0.650183700 0.621257550 C9 C 0.705731810 0.553776960 0.615129090 C10 C 0.747826370 0.453789620 0.628732930 C11 C 0.857983760 0.445260230 0.648985220 C12 C 0.925775320 0.541935990 0.655261460 C13 C 0.877570790 0.645338400 0.640349410 C14 C 0.760479160 0.816412640 0.554985510 C15 C 0.781597640 0.927223900 0.572998920 C16 C 0.828655100 0.999139720 0.536193840 C17 C 0.856735690 0.964143760 0.479999010 C18 C 0.835730100 0.852738190 0.461572240 C19 C 0.785998630 0.780172650 0.501960500 C20 C 0.700834250 0.837617520 0.651071650 C21 C 0.745071380 0.940209730 0.631835120 C22 C 0.746995290 1.028174340 0.667725610 C23 C 0.705116140 1.018054200 0.724181850 C24 C 0.660468950 0.915055790 0.743840280 C25 C 0.660337850 0.824853090 0.704383830 C26 C 0.620104540 0.906137070 0.798598960 C27 C 0.619535160 0.994984210 0.838463200 C28 C 0.705001220 1.104390810 0.762282780 C29 C 0.863250270 0.819680080 0.407056910 C30 C 0.912779270 0.890713030 0.366273990 C31 C 0.904532040 1.033444730 0.441007420 C32 C 0.314722170 0.748819230 0.533230280 C33 C 0.216295130 0.691140480 0.519082420 C34 C 0.315918680 0.523457270 0.547110780 C35 C 1.032357000 0.532770100 0.674917010 C36 C 1.081740420 0.430591130 0.689964270 C37 C 0.904766270 0.346178970 0.663373380 H1 H 0.505701230 0.438425010 0.586284050 H2 H 0.506563480 0.844864880 0.561804600 H3 H 0.699300580 0.380137640 0.624511170 H4 H 0.926901440 0.718317580 0.644754270 H5 H 0.845362780 1.082809520 0.548678470 H6 H 0.769715460 0.696787470 0.488967780 H7 H 0.779780130 1.106127190 0.654313000 H8 H 0.627372070 0.747403120 0.718303680 H9 H 0.923082960 1.117735760 0.451101270 H10 H 0.847970790 0.736942860 0.392918430 H11 H 0.586692930 0.829848090 0.813653860 H12 H 0.736649360 1.184023670 0.751247090 H13 H 0.665291260 1.156228230 0.842760870 H14 H 0.965074350 1.049634990 0.360137940 H15 H 1.042206380 0.267650230 0.692754160 H16 H 0.860263330 0.270059260 0.660014600 H17 H 1.083506770 0.604212920 0.679743250 H18 H 0.157620950 0.533960050 0.518096100 H19 H 0.310137510 0.435680140 0.551397380 H20 H 0.312353390 0.836373890 0.527501310 N1 N 0.930095890 0.998317440 0.388421940 N2 N 0.665061830 1.092555590 0.815138480 N3 N 0.226492740 0.576022550 0.527890830 N4 N 1.008599870 0.340563880 0.682322100 O1 O 0.586301500 0.996664170 0.887506770 O2 O 0.940395160 0.870755600 0.317333260 O3 O 0.129306190 0.727314220 0.501295570 O4 O 1.174336350 0.412697290 0.707637640 #END data_SH1_01146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0607 _cell_length_b 23.875 _cell_length_c 22.2923 _cell_angle_alpha 90.0 _cell_angle_beta 52.4052 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629764940 0.401437550 0.146681850 C2 C 0.665172030 0.415551760 0.071758760 C3 C 0.716327620 0.473785280 0.052782190 C4 C 0.754121610 0.495285260 -0.012054970 C5 C 0.742736670 0.459928600 -0.060763740 C6 C 0.691345810 0.401276080 -0.042033660 C7 C 0.652918030 0.380671850 0.026910610 C8 C 0.666158780 0.457827170 0.168458540 C9 C 0.716944090 0.499671120 0.111991930 C10 C 0.755505660 0.553153290 0.120310850 C11 C 0.745322920 0.567357320 0.184970310 C12 C 0.694301380 0.525462980 0.242034530 C13 C 0.654993980 0.469731900 0.230629840 C14 C 0.433797400 0.378336000 0.207030180 C15 C 0.444903800 0.323571650 0.231622120 C16 C 0.285617220 0.295270560 0.285425410 C17 C 0.108703090 0.320108430 0.317081320 C18 C 0.096444230 0.375214650 0.292610150 C19 C 0.268338760 0.403284710 0.235775370 C20 C 0.753953750 0.354027370 0.139461700 C21 C 0.640946620 0.308685630 0.190245640 C22 C 0.723883590 0.261989620 0.192924340 C23 C 0.922337040 0.258317100 0.145344250 C24 C 1.036976670 0.303787020 0.094091320 C25 C 0.942810510 0.352069030 0.093426000 C26 C 1.229062560 0.299801690 0.048244400 C27 C 1.325256070 0.252094790 0.048112040 C28 C 1.013625660 0.212053370 0.145712850 C29 C -0.075596870 0.398892000 0.323637060 C30 C -0.248137680 0.371600000 0.380238360 C31 C -0.056909890 0.293365310 0.371695850 C32 C 0.680708380 0.367398880 -0.089595260 C33 C 0.718431940 0.387149210 -0.158429910 C34 C 0.779471530 0.479466610 -0.127062950 C35 C 0.684865760 0.539659310 0.304438670 C36 C 0.723481760 0.594889390 0.316758700 C37 C 0.782892320 0.620813570 0.196256170 H1 H 0.792850200 0.538880040 -0.027589190 H2 H 0.614387820 0.337038360 0.041791830 H3 H 0.793983530 0.585352640 0.078709350 H4 H 0.616704000 0.437939780 0.272600960 H5 H 0.290173550 0.254085950 0.304861300 H6 H 0.261914960 0.444410290 0.216828010 H7 H 0.642150440 0.227357760 0.230572150 H8 H 1.026044440 0.386390480 0.055568210 H9 H -0.060853440 0.252246880 0.393221420 H10 H -0.086264010 0.439886190 0.305822820 H11 H 1.315672420 0.333406370 0.009895080 H12 H 0.939290350 0.176276080 0.182085180 H13 H 1.266211760 0.175673130 0.100967360 H14 H -0.341982990 0.297834210 0.440468890 H15 H 0.799971880 0.672261920 0.265428350 H16 H 0.821922840 0.654603400 0.156653030 H17 H 0.647027000 0.508794860 0.347240340 H18 H 0.794819820 0.459928040 -0.220270760 H19 H 0.818727300 0.522551140 -0.145405100 H20 H 0.642593220 0.323687180 -0.076182920 N1 N -0.221375780 0.317726550 0.400492860 N2 N 1.200514850 0.209722550 0.100332490 N3 N 0.767671410 0.445262200 -0.171816360 N4 N 0.772248080 0.632997150 0.257612580 O1 O 1.492871110 0.243981510 0.010418500 O2 O -0.407017530 0.388285160 0.411463440 O3 O 0.713525690 0.361308390 -0.204499130 O4 O 0.719627620 0.612156810 0.369293110 #END data_SH1_01147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5059 _cell_length_b 13.4429 _cell_length_c 16.4335 _cell_angle_alpha 59.8428 _cell_angle_beta 78.6212 _cell_angle_gamma 73.3415 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640090270 0.275754820 0.797197880 C2 C 0.547607890 0.385533530 0.783046020 C3 C 0.592397640 0.490453250 0.730191800 C4 C 0.523949730 0.598555870 0.709581900 C5 C 0.408240050 0.607099140 0.740540050 C6 C 0.362567260 0.501883270 0.793763390 C7 C 0.438173530 0.390116600 0.813634560 C8 C 0.742463000 0.329192440 0.746785700 C9 C 0.711712210 0.455954850 0.707982870 C10 C 0.790683160 0.521431530 0.659930280 C11 C 0.903427140 0.463915250 0.648355240 C12 C 0.934992680 0.336365110 0.687215840 C13 C 0.848675180 0.271418500 0.737246950 C14 C 0.655626470 0.184642930 0.901251220 C15 C 0.640601560 0.072505800 0.919256980 C16 C 0.650816780 -0.021466240 1.007894510 C17 C 0.676371040 -0.008135400 1.082352690 C18 C 0.691614880 0.104459730 1.064754500 C19 C 0.679956340 0.200709460 0.970155600 C20 C 0.614633430 0.203659210 0.757703750 C21 C 0.615496010 0.084151050 0.831358710 C22 C 0.594687380 0.004565680 0.811393560 C23 C 0.572145430 0.040196580 0.717556560 C24 C 0.571139820 0.160327320 0.643061940 C25 C 0.593586590 0.240767760 0.667747780 C26 C 0.549199070 0.193924660 0.552420680 C27 C 0.526667840 0.115136570 0.526515920 C28 C 0.550513430 -0.036643780 0.693394440 C29 C 0.716352830 0.116420730 1.137364090 C30 C 0.728269140 0.021664590 1.231942880 C31 C 0.687690640 -0.100246590 1.173365210 C32 C 0.250384300 0.511139560 0.823419720 C33 C 0.173870860 0.621570870 0.804325160 C34 C 0.335188690 0.714189390 0.721682810 C35 C 1.044417150 0.281541770 0.675596890 C36 C 1.131452990 0.344684110 0.626037560 C37 C 0.986725100 0.525796790 0.600383370 H1 H 0.555528290 0.678693880 0.669989860 H2 H 0.405591210 0.310705920 0.853241460 H3 H 0.769739780 0.616757030 0.630104640 H4 H 0.870668370 0.176224640 0.766715400 H5 H 0.639925900 -0.106621550 1.023260820 H6 H 0.691026440 0.285341000 0.955713100 H7 H 0.594847130 -0.085714270 0.865448580 H8 H 0.593198550 0.330715320 0.613102300 H9 H 0.677752060 -0.187126320 1.192788510 H10 H 0.727868990 0.199837950 1.125015870 H11 H 0.548248500 0.283120650 0.496459180 H12 H 0.549569670 -0.127698340 0.744382240 H13 H 0.513784480 -0.057587900 0.587480780 H14 H 0.719903310 -0.153144410 1.308499970 H15 H 1.152578940 0.515414440 0.555326100 H16 H 0.970697270 0.620971200 0.569173120 H17 H 1.068790490 0.186659890 0.704241380 H18 H 0.173820360 0.798426510 0.737551640 H19 H 0.362004910 0.796975240 0.682495960 H20 H 0.215544460 0.433380830 0.863071770 N1 N 0.711772850 -0.085199120 1.242041940 N2 N 0.529554680 -0.000718480 0.604546240 N3 N 0.226726330 0.719615030 0.751683160 N4 N 1.092098700 0.469390280 0.590557630 O1 O 0.506348070 0.134760190 0.449398470 O2 O 0.749782160 0.021892820 1.301208740 O3 O 0.073914960 0.640373760 0.826757240 O4 O 1.230201930 0.306033340 0.611471370 #END data_SH1_01148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.4523 _cell_length_b 31.0921 _cell_length_c 24.1581 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768462430 0.135372160 0.534401690 C2 C 0.864684620 0.151357420 0.517264480 C3 C 0.856592950 0.186268010 0.478088880 C4 C 0.934351780 0.205341910 0.457337730 C5 C 1.023367320 0.190584170 0.474571400 C6 C 1.032049380 0.155464730 0.513988810 C7 C 0.948017860 0.136460500 0.534619280 C8 C 0.704569360 0.164880580 0.500828860 C9 C 0.758549190 0.194550670 0.468027520 C10 C 0.715169150 0.223858860 0.434847050 C11 C 0.616454640 0.224962630 0.432823030 C12 C 0.561671020 0.195199800 0.465721040 C13 C 0.610701830 0.164948450 0.499995360 C14 C 0.753140790 0.087441260 0.522529440 C15 C 0.729921080 0.064913500 0.572960570 C16 C 0.713386400 0.021667030 0.571760420 C17 C 0.719180810 -0.001032740 0.520495730 C18 C 0.742508800 0.021428000 0.469571660 C19 C 0.759301730 0.066985390 0.473058330 C20 C 0.751477240 0.137810930 0.596991630 C21 C 0.728905730 0.095756260 0.618556800 C22 C 0.711119160 0.090617090 0.673695330 C23 C 0.714989400 0.126969890 0.709738970 C24 C 0.737658450 0.169394830 0.688330010 C25 C 0.755803530 0.173097020 0.629930750 C26 C 0.741232520 0.204387740 0.723597780 C27 C 0.723398560 0.201332990 0.781820650 C28 C 0.697639830 0.123625470 0.765871030 C29 C 0.747931470 -0.000861220 0.420142650 C30 C 0.731463650 -0.046191820 0.415857770 C31 C 0.703120160 -0.044790080 0.516870480 C32 C 1.118591290 0.141416160 0.530400260 C33 C 1.202980140 0.159924860 0.510323960 C34 C 1.104340740 0.208702560 0.454906920 C35 C 0.466104620 0.196543240 0.463460030 C36 C 0.416095230 0.226412860 0.429603400 C37 C 0.568948170 0.253938480 0.399981200 H1 H 0.930148940 0.231618400 0.427865360 H2 H 0.953150280 0.110234650 0.564048420 H3 H 0.754122890 0.246492960 0.409807850 H4 H 0.570992090 0.142503750 0.524814040 H5 H 0.695825160 0.003998580 0.609058590 H6 H 0.776795350 0.084269910 0.435502990 H7 H 0.694004970 0.059373270 0.690923550 H8 H 0.772812560 0.204488100 0.613227440 H9 H 0.685344530 -0.064056860 0.552706850 H10 H 0.765235700 0.015550970 0.382004800 H11 H 0.758039880 0.236103110 0.708086630 H12 H 0.680245170 0.093283020 0.785336810 H13 H 0.688984670 0.155621610 0.839876830 H14 H 0.697180130 -0.097374110 0.465814490 H15 H 0.441815740 0.275587220 0.374709370 H16 H 0.604174630 0.277253020 0.374141090 H17 H 0.424681900 0.174534720 0.487779200 H18 H 1.246101740 0.207630830 0.457216350 H19 H 1.104360510 0.234991770 0.425455100 H20 H 1.125822740 0.115302380 0.559718530 N1 N 0.709047640 -0.065320570 0.468085670 N2 N 0.701783310 0.158368060 0.798811960 N3 N 1.187153270 0.194170360 0.471833880 N4 N 0.476039240 0.254257940 0.398889530 O1 O 0.724530590 0.229781160 0.816708490 O2 O 0.734270670 -0.069107520 0.374804550 O3 O 1.282659630 0.150257190 0.521779310 O4 O 0.332490890 0.230543040 0.424308780 #END data_SH1_01149 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 30.0431 _cell_length_b 13.1872 _cell_length_c 18.8725 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367030020 0.820594340 0.545033380 C2 C 0.384819930 0.914151690 0.505935500 C3 C 0.422839690 0.955483640 0.542866400 C4 C 0.443925930 1.039450380 0.516988240 C5 C 0.428180880 1.085922970 0.453412950 C6 C 0.389935580 1.044744450 0.415954600 C7 C 0.368900970 0.956177320 0.445406420 C8 C 0.398949050 0.812922140 0.608229200 C9 C 0.431493320 0.893493690 0.605501630 C10 C 0.463272140 0.900865370 0.657011130 C11 C 0.464098630 0.828632220 0.713360480 C12 C 0.431450260 0.747335520 0.716453200 C13 C 0.398665400 0.742914950 0.660908430 C14 C 0.318068280 0.830532420 0.566964400 C15 C 0.292131050 0.749105030 0.536651920 C16 C 0.247457830 0.743458060 0.549536060 C17 C 0.226653350 0.818322220 0.593024120 C18 C 0.252546970 0.900490790 0.623716330 C19 C 0.299491340 0.903031120 0.608526320 C20 C 0.366284070 0.724777700 0.498985160 C21 C 0.321654910 0.684349690 0.495023690 C22 C 0.313459270 0.598693320 0.456470620 C23 C 0.349181780 0.549578890 0.420237610 C24 C 0.394185830 0.589829200 0.423984220 C25 C 0.401065200 0.680238910 0.465308490 C26 C 0.428542200 0.541681440 0.388684620 C27 C 0.422341810 0.451661060 0.347303990 C28 C 0.342790940 0.462721910 0.380453990 C29 C 0.232071290 0.972599040 0.665762960 C30 C 0.185403220 0.971331280 0.681464240 C31 C 0.181578200 0.816299290 0.607820040 C32 C 0.374954470 1.090342390 0.354430840 C33 C 0.395450540 1.178509020 0.324322280 C34 C 0.448238430 1.171006540 0.424854810 C35 C 0.432549650 0.677770530 0.771254920 C36 C 0.464914820 0.680945020 0.826995820 C37 C 0.495499500 0.832471830 0.766874920 H1 H 0.472549880 1.071970970 0.543728120 H2 H 0.340335460 0.924411740 0.418187180 H3 H 0.488090280 0.960666240 0.656176340 H4 H 0.374050920 0.682809470 0.662344700 H5 H 0.227233110 0.683064630 0.527394480 H6 H 0.319332360 0.963759910 0.630956260 H7 H 0.280239750 0.566803090 0.452652340 H8 H 0.434409610 0.711338300 0.468712140 H9 H 0.159776410 0.757869440 0.587187400 H10 H 0.251040310 1.034060360 0.688866260 H11 H 0.462159850 0.571014100 0.391126580 H12 H 0.310387010 0.427554130 0.374758340 H13 H 0.372024440 0.354522580 0.317883020 H14 H 0.129849300 0.885656720 0.659465050 H15 H 0.518610700 0.766899220 0.858220000 H16 H 0.521045540 0.890423870 0.768768390 H17 H 0.408403920 0.616973790 0.774053520 H18 H 0.447612190 1.275464240 0.344429050 H19 H 0.476892280 1.206696810 0.449238940 H20 H 0.346519220 1.060299400 0.326140960 N1 N 0.162888200 0.887723980 0.648909460 N2 N 0.377009880 0.418108750 0.346910480 N3 N 0.432715760 1.213158110 0.364969370 N4 N 0.495492920 0.763500860 0.819236210 O1 O 0.449947880 0.402966230 0.314096090 O2 O 0.163842200 1.030474370 0.717597240 O3 O 0.385217830 1.224917680 0.270704020 O4 O 0.469097580 0.624105640 0.877685530 #END data_SH1_01150 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 25.0182 _cell_length_b 8.8999 _cell_length_c 20.7092 _cell_angle_alpha 90.0 _cell_angle_beta 70.4393 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161251640 0.463457270 0.776246510 C2 C 0.103635700 0.411728790 0.773303470 C3 C 0.101135380 0.433453700 0.705233480 C4 C 0.053325690 0.394613050 0.691252300 C5 C 0.006006450 0.332626460 0.744198350 C6 C 0.008216520 0.310430640 0.812830200 C7 C 0.059559660 0.353160330 0.824912030 C8 C 0.191379670 0.517038690 0.702593470 C9 C 0.154865210 0.497929050 0.661934120 C10 C 0.173442730 0.538746190 0.594454270 C11 C 0.229006140 0.600194840 0.564493170 C12 C 0.265993370 0.619757690 0.605099820 C13 C 0.244410680 0.575017680 0.675949100 C14 C 0.156403000 0.585732940 0.830099700 C15 C 0.183092840 0.536611440 0.878454350 C16 C 0.183631980 0.628829500 0.930960250 C17 C 0.157731170 0.773598750 0.937686620 C18 C 0.130791880 0.823801640 0.889209490 C19 C 0.131367520 0.722420310 0.834815060 C20 C 0.193578530 0.339296530 0.798997400 C21 C 0.205854930 0.385707600 0.859410900 C22 C 0.234516990 0.291471000 0.888390130 C23 C 0.252188890 0.147285720 0.858664910 C24 C 0.239984640 0.099808740 0.797861230 C25 C 0.209682200 0.203246860 0.769297900 C26 C 0.257284550 -0.040079670 0.769486900 C27 C 0.287473890 -0.144533310 0.797186450 C28 C 0.281304910 0.047413670 0.885859120 C29 C 0.105833440 0.964227950 0.896186000 C30 C 0.104834170 1.066651680 0.949976430 C31 C 0.157041190 0.871506380 0.989815280 C32 C -0.037851290 0.250327040 0.863737300 C33 C -0.089297320 0.207147280 0.852688250 C34 C -0.043429690 0.291363660 0.732921020 C35 C 0.319731370 0.679365150 0.575579410 C36 C 0.341943650 0.724530680 0.505172030 C37 C 0.249982720 0.643400790 0.496473730 H1 H 0.050376740 0.409801620 0.640550180 H2 H 0.061975170 0.337409760 0.875784280 H3 H 0.146845410 0.525538690 0.562809080 H4 H 0.271396070 0.588787250 0.707022750 H5 H 0.203395690 0.594591600 0.967958420 H6 H 0.111476170 0.757940850 0.798184030 H7 H 0.244261620 0.323654860 0.933769830 H8 H 0.200212210 0.169765390 0.723950190 H9 H 0.176096650 0.843379410 1.028168450 H10 H 0.085673050 1.002680380 0.860380050 H11 H 0.248415220 -0.076511870 0.724235780 H12 H 0.292178260 0.073460260 0.931056850 H13 H 0.318709590 -0.159974250 0.877099790 H14 H 0.132056480 1.078031990 1.033248150 H15 H 0.317442030 0.732242030 0.419769750 H16 H 0.225350800 0.632838040 0.462489220 H17 H 0.347597450 0.694395070 0.605348690 H18 H -0.123334490 0.203410890 0.774969070 H19 H -0.048767160 0.303950090 0.683388110 H20 H -0.036645450 0.233339050 0.914990210 N1 N 0.132367250 1.007047760 0.994902180 N2 N 0.297407140 -0.087527120 0.856834770 N3 N -0.087290700 0.233322660 0.783687830 N4 N 0.302426720 0.700875510 0.469633910 O1 O 0.304750790 -0.270090560 0.776677550 O2 O 0.084210710 1.192426730 0.961173300 O3 O -0.132372190 0.153364440 0.893405160 O4 O 0.388354380 0.778106070 0.473775500 #END data_SH1_01151 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.972 _cell_length_b 13.3321 _cell_length_c 36.8359 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144175970 0.976854220 0.630644080 C2 C 0.100917750 1.079305510 0.637679260 C3 C 0.136846590 1.123506710 0.670379380 C4 C 0.107368780 1.215267130 0.681720990 C5 C 0.041028020 1.267001710 0.661106380 C6 C 0.004562010 1.222982160 0.628165650 C7 C 0.037854030 1.126163010 0.617381570 C8 C 0.208635270 0.967276540 0.662817520 C9 C 0.202809890 1.054910930 0.685771130 C10 C 0.254835560 1.061918170 0.716128980 C11 C 0.314805700 0.982312210 0.724981780 C12 C 0.321028410 0.893881430 0.702007350 C13 C 0.264781910 0.890148700 0.670339560 C14 C 0.076367720 0.890846060 0.628425650 C15 C 0.083467800 0.840310760 0.593848210 C16 C 0.028898700 0.760999410 0.586151000 C17 C -0.034969300 0.728503790 0.612427200 C18 C -0.042491690 0.778999460 0.647287220 C19 C 0.016533440 0.862156150 0.654064390 C20 C 0.190775980 0.970009860 0.593647790 C21 C 0.153521690 0.888787720 0.572551910 C22 C 0.185506600 0.869373670 0.538540380 C23 C 0.255758500 0.929710380 0.524035410 C24 C 0.293582920 1.011583360 0.545109980 C25 C 0.257551810 1.028932650 0.580795110 C26 C 0.361597710 1.069569810 0.530803960 C27 C 0.398305730 1.053449540 0.495349830 C28 C 0.290652210 0.913434460 0.489776760 C29 C -0.104568170 0.746921680 0.672544790 C30 C -0.163871890 0.664332990 0.666289050 C31 C -0.091848340 0.648674200 0.606084040 C32 C -0.059673150 1.273714340 0.608403680 C33 C -0.093622060 1.370105360 0.618706720 C34 C 0.008773330 1.360014320 0.671321140 C35 C 0.379334190 0.817214990 0.710826250 C36 C 0.435824270 0.819586370 0.742222580 C37 C 0.369000730 0.985440400 0.755362610 H1 H 0.133283340 1.250089390 0.706184270 H2 H 0.011432250 1.092179630 0.592887190 H3 H 0.251722030 1.126940160 0.733815220 H4 H 0.268514670 0.824780520 0.652888690 H5 H 0.032895410 0.721775930 0.560381620 H6 H 0.011875540 0.900727150 0.679912390 H7 H 0.158668710 0.808813210 0.522145060 H8 H 0.284945420 1.089658840 0.596905760 H9 H -0.090849410 0.606768220 0.580879460 H10 H -0.110705870 0.783980920 0.698572950 H11 H 0.390216040 1.130687590 0.546263000 H12 H 0.266486460 0.854133960 0.472216600 H13 H 0.381884430 0.958932590 0.451693040 H14 H -0.192695480 0.561175640 0.626420700 H15 H 0.464248570 0.912384630 0.785340700 H16 H 0.368715830 1.048386710 0.773975170 H17 H 0.384480510 0.751073080 0.693910220 H18 H -0.076902340 1.475080720 0.659092990 H19 H 0.032176610 1.398329170 0.695460080 H20 H -0.087250470 1.241621030 0.583846790 N1 N -0.151292980 0.619716530 0.631297950 N2 N 0.356736040 0.971381980 0.476814990 N3 N -0.053662310 1.406973910 0.651409080 N4 N 0.424807030 0.909468590 0.763029590 O1 O 0.457922140 1.099472050 0.479997400 O2 O -0.220913810 0.629611070 0.686408160 O3 O -0.149851180 1.421574280 0.603508440 O4 O 0.489460510 0.756820690 0.752654870 #END data_SH1_01152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.4803 _cell_length_b 21.2987 _cell_length_c 15.825 _cell_angle_alpha 90.0 _cell_angle_beta 74.6261 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240331310 0.332984620 0.760416530 C2 C 0.214720550 0.382805850 0.706951750 C3 C 0.239982000 0.370068760 0.614330430 C4 C 0.223214800 0.408881000 0.554628350 C5 C 0.180703650 0.461941520 0.584299370 C6 C 0.155086350 0.475055480 0.677418150 C7 C 0.174224080 0.432730380 0.737635650 C8 C 0.282912410 0.290443980 0.688436950 C9 C 0.281734450 0.313510240 0.602993140 C10 C 0.316552520 0.282439910 0.529284570 C11 C 0.353978780 0.227200280 0.537252010 C12 C 0.355397460 0.203708500 0.623032310 C13 C 0.317883930 0.238151400 0.698633650 C14 C 0.280568170 0.360689970 0.820645830 C15 C 0.249609280 0.343398520 0.910650980 C16 C 0.277441130 0.363253850 0.975470120 C17 C 0.337136060 0.401074950 0.953719210 C18 C 0.368577710 0.418659300 0.863274350 C19 C 0.337276140 0.396545960 0.797438320 C20 C 0.183107590 0.298007300 0.825634860 C21 C 0.189929290 0.305017630 0.913706520 C22 C 0.144020580 0.277452380 0.982303680 C23 C 0.089434810 0.241796150 0.966409460 C24 C 0.082245720 0.234535550 0.877943820 C25 C 0.131951760 0.264496270 0.807954210 C26 C 0.029187710 0.199910250 0.863273250 C27 C -0.020764860 0.169761930 0.932077440 C28 C 0.041523280 0.212907740 1.033353640 C29 C 0.426386710 0.455300700 0.842918400 C30 C 0.458255600 0.477749950 0.907527350 C31 C 0.367450650 0.422458350 1.016650760 C32 C 0.113955370 0.526574130 0.705454670 C33 C 0.094372680 0.569216530 0.646520930 C34 C 0.162140960 0.502773010 0.526791050 C35 C 0.391798980 0.150163270 0.630016180 C36 C 0.429435410 0.115266180 0.555543410 C37 C 0.390120850 0.193910360 0.464889520 H1 H 0.241527120 0.400345650 0.484704480 H2 H 0.155592180 0.441769210 0.807327510 H3 H 0.316480360 0.298796350 0.464350690 H4 H 0.318360330 0.221330140 0.763141390 H5 H 0.255165910 0.350915340 1.043576570 H6 H 0.360014780 0.409199020 0.729634730 H7 H 0.148014200 0.282007550 1.049064320 H8 H 0.127404200 0.259584610 0.741548060 H9 H 0.347469260 0.411615940 1.085592550 H10 H 0.450189470 0.468647690 0.775809150 H11 H 0.023373390 0.194216500 0.797682810 H12 H 0.042964030 0.215855950 1.101199500 H13 H -0.044178060 0.158658970 1.065934600 H14 H 0.445458070 0.473431560 1.040836080 H15 H 0.451217930 0.118001220 0.420962480 H16 H 0.391877810 0.208033830 0.398535900 H17 H 0.393187830 0.132284060 0.693548090 H18 H 0.108743370 0.581988410 0.513950530 H19 H 0.178889440 0.496586020 0.456366980 H20 H 0.094616080 0.536756400 0.774611840 N1 N 0.423596700 0.457971550 0.994314290 N2 N -0.009308700 0.179653810 1.016502680 N3 N 0.122085680 0.552327290 0.556539480 N4 N 0.424880170 0.142086270 0.474323320 O1 O -0.069435630 0.138250760 0.926997460 O2 O 0.508985950 0.510150170 0.897352720 O3 O 0.058580250 0.615877780 0.663588650 O4 O 0.463170090 0.067728930 0.553731070 #END data_SH1_01153 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 44.8438 _cell_length_b 26.8315 _cell_length_c 14.4078 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408507310 0.102927350 0.336400440 C2 C 0.420592060 0.115637710 0.433129470 C3 C 0.447583190 0.144754800 0.425474640 C4 C 0.462107590 0.160150290 0.503724380 C5 C 0.450469510 0.147305460 0.592817870 C6 C 0.423313830 0.118011590 0.601062180 C7 C 0.408856500 0.102715090 0.516521530 C8 C 0.431479390 0.127893440 0.272701420 C9 C 0.454248820 0.152262280 0.327239450 C10 C 0.477008060 0.176934860 0.284113830 C11 C 0.478129680 0.178469370 0.185110890 C12 C 0.455291220 0.154028150 0.129765360 C13 C 0.431792050 0.128533070 0.178546520 C14 C 0.405388660 0.046735780 0.319472620 C15 C 0.374916540 0.034475280 0.296242500 C16 C 0.367176860 -0.013821670 0.278385080 C17 C 0.389336410 -0.051963930 0.282812140 C18 C 0.420050850 -0.039902280 0.306141940 C19 C 0.427053210 0.011536820 0.324357870 C20 C 0.376565470 0.121445890 0.320320780 C21 C 0.357266800 0.080222590 0.296765160 C22 C 0.327718760 0.088448740 0.279556170 C23 C 0.316081310 0.137897680 0.285003940 C24 C 0.335370660 0.179571400 0.308670380 C25 C 0.366329490 0.168926900 0.326151080 C26 C 0.323872110 0.227315060 0.313770620 C27 C 0.293129790 0.238633450 0.296618260 C28 C 0.286365760 0.148366410 0.268299450 C29 C 0.441339140 -0.077125120 0.310234040 C30 C 0.434793990 -0.128514260 0.292339490 C31 C 0.382753820 -0.101440320 0.265381010 C32 C 0.412234490 0.105770660 0.687683700 C33 C 0.426310000 0.120651400 0.772576180 C34 C 0.464251900 0.161883000 0.674279290 C35 C 0.456586100 0.155744180 0.033923470 C36 C 0.479794160 0.180926960 -0.015844350 C37 C 0.500643820 0.202890790 0.137841780 H1 H 0.482418500 0.182054170 0.499856130 H2 H 0.388579020 0.080849090 0.521322970 H3 H 0.494383290 0.195539060 0.323486580 H4 H 0.414566370 0.110090690 0.138417920 H5 H 0.344445350 -0.024007220 0.260785720 H6 H 0.449843670 0.021231240 0.341874620 H7 H 0.312756190 0.058127400 0.261726880 H8 H 0.381048670 0.199544350 0.343886580 H9 H 0.360470310 -0.113768850 0.247499500 H10 H 0.464262580 -0.068545810 0.327527250 H11 H 0.338036610 0.258593470 0.331330130 H12 H 0.270418720 0.119610600 0.250246700 H13 H 0.254226680 0.202570360 0.261594880 H14 H 0.399027510 -0.172694500 0.257173330 H15 H 0.517716400 0.221707250 0.010605320 H16 H 0.518559470 0.222082550 0.173484680 H17 H 0.439700590 0.137676350 -0.007917570 H18 H 0.463049160 0.160101220 0.816460970 H19 H 0.484560550 0.183771420 0.674646790 H20 H 0.392038910 0.083984370 0.694592080 N1 N 0.404048530 -0.136548640 0.270039620 N2 N 0.276023810 0.195244460 0.273930620 N3 N 0.452807320 0.149263490 0.757153650 N4 N 0.501139930 0.203737920 0.044651970 O1 O 0.280562660 0.279017940 0.299073690 O2 O 0.451623630 -0.164316610 0.293908400 O3 O 0.418630220 0.112102470 0.852372260 O4 O 0.483212880 0.184886910 -0.099650720 #END data_SH1_01154 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.3749 _cell_length_b 14.5703 _cell_length_c 13.192 _cell_angle_alpha 90.0 _cell_angle_beta 76.6478 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.746436730 0.942025920 0.703082760 C2 C 0.783965260 0.850146580 0.683512500 C3 C 0.762847130 0.790281420 0.772386650 C4 C 0.790127350 0.704553910 0.771391210 C5 C 0.839489580 0.674636270 0.682219810 C6 C 0.860988590 0.734510700 0.592482430 C7 C 0.830707470 0.824157000 0.597417030 C8 C 0.701639550 0.928231770 0.812615660 C9 C 0.712433110 0.838093020 0.851438100 C10 C 0.677422290 0.811439180 0.948112700 C11 C 0.630248130 0.873067470 1.010296200 C12 C 0.619121200 0.963897450 0.971736570 C13 C 0.657272140 0.988662120 0.869396960 C14 C 0.793713800 1.024955890 0.695124100 C15 C 0.781976940 1.088262010 0.616876470 C16 C 0.818871510 1.167212140 0.597037080 C17 C 0.868931450 1.186663970 0.653983240 C18 C 0.881020100 1.123271110 0.732857230 C19 C 0.840811570 1.041060870 0.750794400 C20 C 0.706433780 0.964754530 0.621055170 C21 C 0.728534040 1.051397150 0.571518640 C22 C 0.699397920 1.084798470 0.495632130 C23 C 0.647139890 1.033656850 0.465710560 C24 C 0.624634170 0.946403110 0.515224220 C25 C 0.656942590 0.914234660 0.594743730 C26 C 0.573989830 0.897415230 0.485653190 C27 C 0.541250680 0.928312150 0.406684490 C28 C 0.615910330 1.064178200 0.389379840 C29 C 0.929620470 1.142770360 0.787569170 C30 C 0.970127230 1.224211760 0.770801290 C31 C 0.907713920 1.265512550 0.637128470 C32 C 0.908834790 0.704864790 0.506520960 C33 C 0.939532000 0.615910850 0.500184400 C34 C 0.868766040 0.588613900 0.677001060 C35 C 0.573312300 1.023049510 1.032588720 C36 C 0.534889300 0.999627360 1.134603240 C37 C 0.593453220 0.849695220 1.108660680 H1 H 0.775124120 0.658276640 0.837147840 H2 H 0.846121850 0.869741670 0.531212560 H3 H 0.684604530 0.744111990 0.979068600 H4 H 0.649640050 1.056123360 0.839356050 H5 H 0.811035720 1.215880270 0.538664090 H6 H 0.849128480 0.992980940 0.809314070 H7 H 0.715085370 1.149692310 0.457224520 H8 H 0.640807790 0.849306330 0.632533490 H9 H 0.902096920 1.316488520 0.579912870 H10 H 0.939012660 1.096050470 0.846440490 H11 H 0.556867130 0.832400590 0.522010340 H12 H 0.629491100 1.128382570 0.348438010 H13 H 0.544295880 1.037511110 0.306782190 H14 H 0.982633900 1.339979140 0.678991340 H15 H 0.522679160 0.891353400 1.237418400 H16 H 0.598541940 0.783501910 1.143514720 H17 H 0.564653670 1.090803420 1.004626030 H18 H 0.936267480 0.499148750 0.588969380 H19 H 0.855750500 0.539588950 0.740240270 H20 H 0.925186080 0.748885800 0.439323420 N1 N 0.954454180 1.282057990 0.691853650 N2 N 0.566886790 1.014638600 0.362778930 N3 N 0.915088690 0.562276550 0.592119750 N4 N 0.549406410 0.909042080 1.165445190 O1 O 0.496311730 0.891183830 0.374372750 O2 O 1.014185130 1.248484630 0.814046750 O3 O 0.981963170 0.582526390 0.428891570 O4 O 0.493353230 1.045864830 1.194957270 #END data_SH1_01155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.388 _cell_length_b 12.2722 _cell_length_c 24.1227 _cell_angle_alpha 90.0 _cell_angle_beta 113.5221 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122236270 0.078265840 0.176467000 C2 C 0.149279150 0.050641890 0.243122140 C3 C 0.148531610 0.148092480 0.276551140 C4 C 0.170652350 0.141928450 0.337047460 C5 C 0.194443440 0.038865680 0.366907060 C6 C 0.195339810 -0.059563610 0.333554790 C7 C 0.171492610 -0.048691160 0.269905850 C8 C 0.105971630 0.201887920 0.175406940 C9 C 0.122006420 0.240704470 0.235086250 C10 C 0.111350080 0.348966150 0.244349310 C11 C 0.084338630 0.423226520 0.194810430 C12 C 0.068080660 0.384748750 0.134618690 C13 C 0.080256820 0.269936900 0.127248480 C14 C 0.204358240 0.044443540 0.154432750 C15 C 0.162790010 -0.029236350 0.103726110 C16 C 0.223274970 -0.069572800 0.076998110 C17 C 0.327491960 -0.038502960 0.099442140 C18 C 0.369854940 0.035625710 0.150457730 C19 C 0.302960000 0.075817540 0.177018300 C20 C 0.029329820 0.016066490 0.132913980 C21 C 0.055614850 -0.046615940 0.090550730 C22 C -0.016322050 -0.108430940 0.047543760 C23 C -0.117311660 -0.110660990 0.044767340 C24 C -0.144324070 -0.047782110 0.087253120 C25 C -0.065771320 0.016024780 0.131685440 C26 C -0.242351670 -0.050528070 0.084174560 C27 C -0.321529500 -0.113536280 0.040286540 C28 C -0.193103510 -0.171790330 0.002200490 C29 C 0.470884710 0.065201460 0.171837660 C30 C 0.538616280 0.026045190 0.146001160 C31 C 0.392136370 -0.076814330 0.074124800 C32 C 0.218493500 -0.158967440 0.362911360 C33 C 0.242422930 -0.171393680 0.426212600 C34 C 0.217417810 0.027882220 0.428031930 C35 C 0.041933570 0.457354180 0.086951950 C36 C 0.029476060 0.571874510 0.093409520 C37 C 0.072538240 0.533600270 0.201595630 H1 H 0.170608100 0.213913860 0.363179220 H2 H 0.171785590 -0.121223250 0.244302820 H3 H 0.122970590 0.380184750 0.288731930 H4 H 0.068440170 0.239764640 0.082682610 H5 H 0.193901760 -0.125037210 0.038856040 H6 H 0.333225490 0.131171980 0.215105170 H7 H 0.001478860 -0.156244780 0.015201380 H8 H -0.084527190 0.063447590 0.163737150 H9 H 0.367024830 -0.132301040 0.036011530 H10 H 0.503164880 0.120329320 0.209779550 H11 H -0.263250860 -0.004032460 0.115580930 H12 H -0.179727770 -0.221051470 -0.031174750 H13 H -0.342497240 -0.217394380 -0.030687190 H14 H 0.536660750 -0.074680330 0.077345290 H15 H 0.038608300 0.682317460 0.159575900 H16 H 0.083177740 0.569309810 0.244800560 H17 H 0.029661950 0.429561280 0.041973810 H18 H 0.256259600 -0.077386650 0.499738590 H19 H 0.218530020 0.096846970 0.456346650 H20 H 0.219369310 -0.232720410 0.338508820 N1 N 0.489854950 -0.046214310 0.096164140 N2 N -0.287460200 -0.172377690 0.000639310 N3 N 0.239524290 -0.070098750 0.454949360 N4 N 0.047075150 0.601596570 0.154191460 O1 O -0.410118700 -0.122184550 0.033307790 O2 O 0.628516410 0.046360620 0.160959990 O3 O 0.263871140 -0.254349780 0.456755670 O4 O 0.006734610 0.643152850 0.054894230 #END data_SH1_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 23.5694 _cell_length_b 16.5111 _cell_length_c 21.4421 _cell_angle_alpha 90.0 _cell_angle_beta 65.2423 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344245530 1.087024350 0.699759970 C2 C 0.321551270 1.101375280 0.777146770 C3 C 0.254162760 1.097581830 0.810862350 C4 C 0.224052330 1.108745890 0.880231350 C5 C 0.259520900 1.124143790 0.919046080 C6 C 0.327359260 1.128043940 0.885463900 C7 C 0.356830090 1.115856930 0.812281330 C8 C 0.282623020 1.074634690 0.692889250 C9 C 0.230325770 1.081202340 0.759269550 C10 C 0.170764350 1.072125680 0.764892460 C11 C 0.160594280 1.056150260 0.704919110 C12 C 0.213002510 1.049460600 0.637937860 C13 C 0.274821960 1.059522870 0.634773990 C14 C 0.383633910 1.157011410 0.655823070 C15 C 0.444563430 1.128110250 0.609168010 C16 C 0.487306190 1.180764820 0.565115190 C17 C 0.471395700 1.264265350 0.565495890 C18 C 0.410160040 1.293788820 0.612306620 C19 C 0.366817040 1.235870430 0.657688040 C20 C 0.389180020 1.015069820 0.673193690 C21 C 0.447960450 1.041194990 0.619806290 C22 C 0.494902840 0.986460070 0.588898250 C23 C 0.485504350 0.903544450 0.609657330 C24 C 0.426468290 0.876807060 0.663352750 C25 C 0.378506030 0.936842780 0.694284150 C26 C 0.417855800 0.796363660 0.683077190 C27 C 0.465031590 0.735755420 0.652900490 C28 C 0.531389110 0.845586680 0.580152250 C29 C 0.395224770 1.374775640 0.612254210 C30 C 0.437734990 1.433306910 0.567482510 C31 C 0.512816090 1.320198450 0.522029490 C32 C 0.361264100 1.143001320 0.923534180 C33 C 0.332766610 1.155285250 0.996389610 C34 C 0.231491950 1.135903650 0.989350570 C35 C 0.202636380 1.033968310 0.580180250 C36 C 0.141465000 1.023778000 0.582314530 C37 C 0.101330560 1.046433580 0.707615340 H1 H 0.173483920 1.106195400 0.906778830 H2 H 0.407382360 1.118547100 0.786364580 H3 H 0.130688280 1.076776090 0.814151330 H4 H 0.314472510 1.054739630 0.585257220 H5 H 0.533385860 1.160586230 0.529573760 H6 H 0.320930780 1.256789910 0.692958220 H7 H 0.539486650 1.004538000 0.548674720 H8 H 0.334170130 0.918008850 0.734408080 H9 H 0.559401410 1.303528270 0.485512610 H10 H 0.349776710 1.397370530 0.646885350 H11 H 0.374096390 0.775831700 0.722990050 H12 H 0.576758180 0.860127400 0.539824460 H13 H 0.555138930 0.725964930 0.578812130 H14 H 0.527226980 1.438937240 0.491479480 H15 H 0.049567350 1.024420610 0.652819410 H16 H 0.059642630 1.050444590 0.755320960 H17 H 0.241315550 1.028875130 0.530084630 H18 H 0.245098480 1.158832150 1.076052390 H19 H 0.181244870 1.134031070 1.018529630 H20 H 0.411771960 1.146023670 0.899043670 N1 N 0.496593660 1.398387510 0.523493830 N2 N 0.521267340 0.768007800 0.600699800 N3 N 0.266019380 1.150291360 1.024571280 N4 N 0.093139380 1.031441260 0.650368880 O1 O 0.462737730 0.663499940 0.666052430 O2 O 0.429776810 1.505800640 0.562910260 O3 O 0.357742700 1.168817980 1.035064080 O4 O 0.126743590 1.010020600 0.535066580 #END data_SH1_01157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 39.0227 _cell_length_b 8.1922 _cell_length_c 23.2109 _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 0.376285180 0.832165050 0.007164170 C2 C 0.339411100 0.771606160 -0.000968580 C3 C 0.319822160 0.796992370 0.051088330 C4 C 0.286170290 0.751489240 0.053243650 C5 C 0.270547490 0.678904260 0.003864300 C6 C 0.290102620 0.652980200 -0.048679920 C7 C 0.325463350 0.703067190 -0.048735890 C8 C 0.375659320 0.894832140 0.069420110 C9 C 0.342017410 0.872457620 0.094188440 C10 C 0.335789040 0.920201410 0.149595130 C11 C 0.362664470 0.992133010 0.182737270 C12 C 0.396588770 1.015034930 0.158095300 C13 C 0.401828540 0.962666800 0.099550850 C14 C 0.403271520 0.699224980 -0.003132750 C15 C 0.426681080 0.748827600 -0.048069510 C16 C 0.452848680 0.647907230 -0.064172430 C17 C 0.456889690 0.493614130 -0.036374060 C18 C 0.433428470 0.442877200 0.008891340 C19 C 0.406285270 0.553630080 0.024260560 C20 C 0.386792600 0.962998090 -0.036674480 C21 C 0.416589750 0.910342560 -0.068609840 C22 C 0.430288800 1.008982880 -0.110094250 C23 C 0.415004000 1.163931790 -0.121635960 C24 C 0.385011370 1.217745140 -0.089666480 C25 C 0.371568750 1.109315900 -0.046407260 C26 C 0.370404510 1.368034210 -0.101190100 C27 C 0.383415930 1.477579530 -0.144071610 C28 C 0.427791960 1.268633640 -0.163134160 C29 C 0.437572360 0.293197930 0.035538810 C30 C 0.464421950 0.181358250 0.020827360 C31 C 0.482910380 0.386691840 -0.050934960 C32 C 0.274725870 0.582564920 -0.096256620 C33 C 0.239575040 0.531935560 -0.097014040 C34 C 0.236594900 0.630527070 0.003644940 C35 C 0.422435790 1.084837850 0.190564830 C36 C 0.417707950 1.137695310 0.248883160 C37 C 0.357796320 1.042670470 0.238993660 H1 H 0.270898900 0.769231940 0.091822600 H2 H 0.340444170 0.684692150 -0.087545360 H3 H 0.310746570 0.904742800 0.169200650 H4 H 0.426963340 0.978773450 0.080457400 H5 H 0.470775520 0.682294560 -0.097803620 H6 H 0.388541100 0.517847090 0.057922550 H7 H 0.452657170 0.972278090 -0.134684000 H8 H 0.349214510 1.147415780 -0.022131600 H9 H 0.501535320 0.414519200 -0.084143860 H10 H 0.420253450 0.254273510 0.069280530 H11 H 0.348077070 1.409249120 -0.077644690 H12 H 0.450036490 1.238454190 -0.188974590 H13 H 0.422427180 1.489601360 -0.203570820 H14 H 0.505235830 0.164746440 -0.035003480 H15 H 0.379749090 1.146624130 0.310342170 H16 H 0.333367870 1.030269510 0.260762850 H17 H 0.447776280 1.102431180 0.172635160 H18 H 0.197676160 0.527476040 -0.043204300 H19 H 0.220136490 0.645228390 0.040890250 H20 H 0.289050140 0.562732530 -0.135577110 N1 N 0.486103350 0.242306260 -0.024059700 N2 N 0.412891860 1.413694940 -0.173090770 N3 N 0.222562630 0.562541400 -0.043426820 N4 N 0.383542200 1.109982140 0.269161350 O1 O 0.372730200 1.612196240 -0.157891330 O2 O 0.470545370 0.046994950 0.041225470 O3 O 0.223373590 0.468941910 -0.136193130 O4 O 0.438469710 1.200403880 0.281480570 #END data_SH1_01158 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9493 _cell_length_b 17.3065 _cell_length_c 21.9392 _cell_angle_alpha 90.0 _cell_angle_beta 64.5988 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.256852900 0.467016540 0.970952280 C2 C 0.177880470 0.486915370 1.003986280 C3 C 0.167737220 0.568388430 0.996738680 C4 C 0.101067630 0.598593120 1.022679330 C5 C 0.041686680 0.549255800 1.056891510 C6 C 0.051487850 0.467197580 1.064377340 C7 C 0.122791840 0.438237140 1.036140430 C8 C 0.290716550 0.545822930 0.944072190 C9 C 0.236830080 0.604458700 0.960047410 C10 C 0.255528870 0.679228720 0.940651770 C11 C 0.328444140 0.698951730 0.904601450 C12 C 0.382971340 0.640244150 0.888345800 C13 C 0.360505070 0.562335430 0.909919460 C14 C 0.282658450 0.430145140 1.019926490 C15 C 0.313376290 0.355231530 0.995395420 C16 C 0.339809310 0.312183190 1.031512050 C17 C 0.336884650 0.341645210 1.093451670 C18 C 0.306049670 0.416998080 1.118453200 C19 C 0.278934090 0.460060240 1.078523770 C20 C 0.276139890 0.405172390 0.915825250 C21 C 0.309382460 0.339938450 0.931651820 C22 C 0.330879360 0.277991390 0.889009800 C23 C 0.320294200 0.278160600 0.828905030 C24 C 0.286875450 0.343613490 0.812644480 C25 C 0.265197750 0.407443610 0.859215940 C26 C 0.276867060 0.343185810 0.754306700 C27 C 0.298078580 0.280198630 0.707362470 C28 C 0.340991920 0.217026440 0.783970650 C29 C 0.303484740 0.444994420 1.178498670 C30 C 0.330188490 0.402983720 1.218924730 C31 C 0.362844770 0.300570310 1.132034220 C32 C -0.006382410 0.419926080 1.097608040 C33 C -0.077723240 0.447691960 1.126038890 C34 C -0.026932750 0.576719440 1.084126510 C35 C 0.453434780 0.659961670 0.853406530 C36 C 0.476805400 0.737167660 0.831525560 C37 C 0.350366040 0.773679030 0.883746060 H1 H 0.092028890 0.659588300 1.017911520 H2 H 0.131116420 0.377189640 1.041235700 H3 H 0.216076440 0.724345630 0.952028030 H4 H 0.400431870 0.517787010 0.898246520 H5 H 0.363149110 0.255745920 1.014188440 H6 H 0.255740680 0.516367330 1.096380510 H7 H 0.355976840 0.228286270 0.899743480 H8 H 0.240192450 0.456761940 0.847912520 H9 H 0.386697540 0.244000730 1.117245500 H10 H 0.280650780 0.501009720 1.197552130 H11 H 0.252046760 0.391608440 0.741732740 H12 H 0.366267040 0.165942620 0.792076130 H13 H 0.345685180 0.173701300 0.695186330 H14 H 0.378539180 0.299219770 1.218045660 H15 H 0.434907370 0.845473430 0.834827120 H16 H 0.313369990 0.821015140 0.893688970 H17 H 0.494434130 0.616708880 0.841054520 H18 H -0.131884510 0.549596870 1.135850440 H19 H -0.039118130 0.637007210 1.080892560 H20 H 0.000328730 0.358772260 1.103454690 N1 N 0.359400500 0.329704770 1.190106450 N2 N 0.330365350 0.218734330 0.727811930 N3 N -0.081804700 0.528984550 1.116057490 N4 N 0.419326950 0.790584310 0.849899160 O1 O 0.292002000 0.273459480 0.654660100 O2 O 0.330773990 0.421723580 1.272377190 O3 O -0.132516430 0.411655540 1.156227910 O4 O 0.537080210 0.761200550 0.800599960 #END data_SH1_01159 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.577 _cell_length_b 16.3399 _cell_length_c 23.562 _cell_angle_alpha 90.0 _cell_angle_beta 140.8488 _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 0.647181020 0.239901430 0.445242930 C2 C 0.759587470 0.199038730 0.475896260 C3 C 0.843266150 0.159828040 0.562037620 C4 C 0.949927960 0.119567700 0.601881880 C5 C 0.978043450 0.116526940 0.557957820 C6 C 0.894260120 0.155846450 0.471248770 C7 C 0.783111890 0.197459060 0.432115230 C8 C 0.675612800 0.219838940 0.523076290 C9 C 0.791841480 0.172559890 0.590924910 C10 C 0.834961360 0.148028500 0.666458450 C11 C 0.764598040 0.169358670 0.677837130 C12 C 0.647536640 0.216931420 0.609833460 C13 C 0.606199060 0.241280820 0.531507040 C14 C 0.637064370 0.332002430 0.428007540 C15 C 0.513751260 0.351336020 0.336645170 C16 C 0.484497220 0.430365590 0.306954050 C17 C 0.576314380 0.493504330 0.366639500 C18 C 0.700616690 0.474504700 0.458686370 C19 C 0.726737590 0.390299340 0.486659650 C20 C 0.516462360 0.208714210 0.353979480 C21 C 0.439903940 0.275842000 0.291314040 C22 C 0.319405390 0.261594000 0.205610080 C23 C 0.269831370 0.180180840 0.178489080 C24 C 0.346329630 0.112314500 0.241191990 C25 C 0.472663690 0.130568900 0.330698230 C26 C 0.297407710 0.033699220 0.214233650 C27 C 0.171929020 0.014343020 0.125460210 C28 C 0.148564980 0.162244800 0.092612930 C29 C 0.788844830 0.536114570 0.515942400 C30 C 0.764586520 0.620247690 0.489320100 C31 C 0.551802730 0.574503100 0.340183080 C32 C 0.922378270 0.152542430 0.429289640 C33 C 1.032525850 0.111432680 0.467184930 C34 C 1.084652360 0.076658330 0.595195510 C35 C 0.580111200 0.237254880 0.621512250 C36 C 0.619746650 0.213579930 0.698993810 C37 C 0.803805810 0.146164500 0.752921270 H1 H 1.014312310 0.089622280 0.666553920 H2 H 0.719535340 0.227128850 0.367476220 H3 H 0.921974810 0.112470690 0.718410930 H4 H 0.519115930 0.276790270 0.480087940 H5 H 0.392559680 0.446492040 0.238650240 H6 H 0.818943810 0.374977980 0.555065680 H7 H 0.259973330 0.310949390 0.157259990 H8 H 0.531083480 0.080724490 0.378376180 H9 H 0.461777730 0.594158530 0.272889640 H10 H 0.881630960 0.522629570 0.584580610 H11 H 0.353552080 -0.017246640 0.260374470 H12 H 0.085065170 0.209005050 0.041592080 H13 H 0.015457720 0.072498980 0.005887210 H14 H 0.621198630 0.691811710 0.377809160 H15 H 0.765154180 0.149843810 0.817080170 H16 H 0.889820220 0.110665060 0.806879930 H17 H 0.492872930 0.272642540 0.571306840 H18 H 1.187059740 0.045433700 0.580144450 H19 H 1.152198430 0.045729430 0.659525810 H20 H 0.860650010 0.181600220 0.364743450 N1 N 0.639962310 0.632643800 0.397761300 N2 N 0.104385450 0.085078750 0.068931140 N3 N 1.108756230 0.074776440 0.552375540 N4 N 0.735718700 0.167082810 0.761859230 O1 O 0.119002360 -0.052228230 0.094303060 O2 O 0.834643420 0.679407430 0.533667540 O3 O 1.066796440 0.104545180 0.436539540 O4 O 0.568363200 0.227886670 0.716451060 #END data_SH1_01160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.1159 _cell_length_b 13.2696 _cell_length_c 20.7546 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.992708930 0.866352660 0.536433070 C2 C 0.928538050 0.958444850 0.545874430 C3 C 0.899077540 0.998082340 0.484209540 C4 C 0.841305200 1.080556390 0.481499830 C5 C 0.810355770 1.127154800 0.539831930 C6 C 0.839715570 1.087677150 0.602072160 C7 C 0.900597140 1.000642550 0.602304870 C8 C 0.996745060 0.857641730 0.462797220 C9 C 0.940837640 0.936353430 0.433338600 C10 C 0.934660040 0.942554960 0.367775670 C11 C 0.983662340 0.870947400 0.328705090 C12 C 1.040067050 0.791520720 0.358015810 C13 C 1.044290960 0.788278560 0.427287510 C14 C 1.090535400 0.878316190 0.567661530 C15 C 1.106919190 0.798365830 0.613586730 C16 C 1.190154030 0.794635440 0.647073260 C17 C 1.260601500 0.870031000 0.636399010 C18 C 1.244609460 0.950720970 0.590249300 C19 C 1.155747450 0.951263040 0.556217050 C20 C 0.954998290 0.771014300 0.569411060 C21 C 1.023923730 0.732663090 0.614659860 C22 C 1.004611510 0.647752780 0.649475200 C23 C 0.916137680 0.597355760 0.640868470 C24 C 0.846423600 0.635514240 0.595413490 C25 C 0.870209980 0.725211470 0.559909090 C26 C 0.760950720 0.586137140 0.587452670 C27 C 0.736016930 0.496798670 0.622350300 C28 C 0.892862120 0.511173990 0.674828260 C29 C 1.313306360 1.023359570 0.580272310 C30 C 1.402152780 1.024072410 0.613683220 C31 C 1.346103600 0.869924840 0.668928610 C32 C 0.809344180 1.133382330 0.658275650 C33 C 0.748760390 1.220038800 0.659007090 C34 C 0.751878150 1.210771310 0.539932200 C35 C 1.087238050 0.722547640 0.319733980 C36 C 1.083878950 0.724569600 0.250732820 C37 C 0.979897490 0.873661960 0.262143900 H1 H 0.818174070 1.111788570 0.435797080 H2 H 0.923204070 0.970156470 0.648277110 H3 H 0.893138220 1.000952400 0.344464840 H4 H 1.086015640 0.729572210 0.449993810 H5 H 1.204192630 0.735379270 0.681836220 H6 H 1.142573700 1.010869230 0.521617070 H7 H 1.055180920 0.617416780 0.683765290 H8 H 0.819088250 0.754755060 0.525790860 H9 H 1.363971750 0.812689860 0.704135200 H10 H 1.302114310 1.083731810 0.546030540 H11 H 0.708573330 0.613910620 0.553748140 H12 H 0.940523780 0.477541190 0.709657600 H13 H 0.792635260 0.402241930 0.690852610 H14 H 1.473525600 0.941147900 0.681969000 H15 H 1.023562210 0.807880900 0.177861810 H16 H 0.939617740 0.930202100 0.236279460 H17 H 1.129410250 0.663140010 0.341063980 H18 H 0.681028680 1.314304720 0.595163750 H19 H 0.726592530 1.245143430 0.495800840 H20 H 0.830780210 1.104598750 0.704849740 N1 N 1.411099610 0.941807510 0.657922930 N2 N 0.809095980 0.465320840 0.665767660 N3 N 0.723860820 1.253080140 0.595543940 N4 N 1.026704590 0.805315920 0.226583860 O1 O 0.663243480 0.447162670 0.619347880 O2 O 1.467608520 1.083852120 0.608882730 O3 O 0.717652880 1.266382450 0.705272310 O4 O 1.122308760 0.668099820 0.212277390 #END data_SH1_01161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.365 _cell_length_b 13.7491 _cell_length_c 42.6875 _cell_angle_alpha 90.0 _cell_angle_beta 140.3208 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.978497370 0.715153790 0.900892570 C2 C 1.037227650 0.657777800 0.882431990 C3 C 1.006910060 0.554884770 0.881787920 C4 C 1.050074910 0.490221000 0.866500110 C5 C 1.125119030 0.524910300 0.851220140 C6 C 1.156004720 0.628367130 0.851767670 C7 C 1.108215370 0.693477600 0.868186900 C8 C 0.911417890 0.634039330 0.910721100 C9 C 0.929859890 0.540349170 0.899107140 C10 C 0.877818090 0.457727500 0.905216580 C11 C 0.805305550 0.464590390 0.923092580 C12 C 0.786346100 0.558637640 0.934858740 C13 C 0.843172920 0.643471150 0.927784110 C14 C 1.151459540 0.777363770 0.946265940 C15 C 1.091978550 0.878391220 0.936463070 C16 C 1.224137680 0.946711230 0.972113990 C17 C 1.420762880 0.917675100 1.018968850 C18 C 1.481678090 0.816124830 1.029101050 C19 C 1.336878940 0.747001340 0.990308150 C20 C 0.813878440 0.791438950 0.864141510 C21 C 0.885268430 0.887010670 0.886174820 C22 C 0.762025180 0.965983650 0.859690620 C23 C 0.562872180 0.953458700 0.810253410 C24 C 0.489982130 0.857489300 0.787834160 C25 C 0.625701910 0.776659820 0.817295300 C26 C 0.296849450 0.846165180 0.739925970 C27 C 0.159645550 0.925721860 0.710037690 C28 C 0.431787790 1.030803570 0.781761530 C29 C 1.672458430 0.788779080 1.074604850 C30 C 1.818592700 0.856512230 1.113656420 C31 C 1.560527670 0.983714380 1.056384380 C32 C 1.228773050 0.661193530 0.836899190 C33 C 1.277177790 0.597513830 0.820447350 C34 C 1.171310670 0.462743410 0.835411650 C35 C 0.715938950 0.564472980 0.952144130 C36 C 0.658673210 0.480871490 0.959421080 C37 C 0.750499280 0.383379180 0.929972650 H1 H 1.028629000 0.412580610 0.865672680 H2 H 1.130287420 0.770879630 0.868838620 H3 H 0.890266440 0.386485440 0.896760410 H4 H 0.830047870 0.714225300 0.936367600 H5 H 1.183157720 1.023056250 0.965677850 H6 H 1.379658230 0.670945910 0.997196260 H7 H 0.812030350 1.038533730 0.875389250 H8 H 0.573928410 0.704546030 0.801188040 H9 H 1.527988180 1.060768680 1.052055130 H10 H 1.719295080 0.713387910 1.082525090 H11 H 0.241120780 0.775054100 0.722891590 H12 H 0.473483300 1.104764610 0.795486100 H13 H 0.150257050 1.073968010 0.714745300 H14 H 1.845860040 1.003220610 1.127299990 H15 H 0.642962550 0.332114520 0.951771970 H16 H 0.759782960 0.310487270 0.922158130 H17 H 0.701257200 0.634110700 0.961010870 H18 H 1.275135220 0.451335000 0.809722720 H19 H 1.152922000 0.384632780 0.833815250 H20 H 1.252296860 0.738044360 0.837163820 N1 N 1.744438990 0.954353010 1.100106970 N2 N 0.245251960 1.016901360 0.735348700 N3 N 1.241699390 0.497394230 0.821248270 N4 N 0.682737970 0.391985060 0.946836460 O1 O -0.012985640 0.924482430 0.667634360 O2 O 1.990210800 0.840910840 1.155007800 O3 O 1.341877030 0.618037360 0.806556780 O4 O 0.595024750 0.477189250 0.974367610 #END data_SH1_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 25.8483 _cell_length_b 12.2275 _cell_length_c 25.5587 _cell_angle_alpha 90.0 _cell_angle_beta 78.5941 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203363930 0.684329620 0.142831740 C2 C 0.180127250 0.707238750 0.201793980 C3 C 0.178016240 0.607693950 0.232602280 C4 C 0.158544070 0.609624470 0.286325180 C5 C 0.140351350 0.710354200 0.311726820 C6 C 0.142356360 0.810870090 0.280976700 C7 C 0.163224050 0.804462790 0.224504900 C8 C 0.214293240 0.561081690 0.143262990 C9 C 0.198940420 0.518198400 0.196762570 C10 C 0.205323130 0.409553910 0.206203260 C11 C 0.227201800 0.338928370 0.162980230 C12 C 0.242743620 0.381509400 0.109028570 C13 C 0.235201650 0.496555770 0.101195980 C14 C 0.166326050 0.716541960 0.105349430 C15 C 0.191797520 0.794766780 0.066233690 C16 C 0.165659010 0.834550560 0.028768110 C17 C 0.113177270 0.798398220 0.028534570 C18 C 0.087290820 0.719677540 0.067777810 C19 C 0.116525090 0.680277880 0.106396990 C20 C 0.252710470 0.752479440 0.120929720 C21 C 0.244693040 0.816775750 0.075775160 C22 C 0.283910240 0.883758040 0.050098850 C23 C 0.332705230 0.889769130 0.068140590 C24 C 0.341058720 0.825294980 0.113558870 C25 C 0.298510280 0.755998110 0.139220590 C26 C 0.388463810 0.831734270 0.130711530 C27 C 0.431252950 0.900222050 0.105688900 C28 C 0.373724940 0.956177210 0.043666220 C29 C 0.036455400 0.685197490 0.067196550 C30 C 0.006740410 0.723488030 0.029086390 C31 C 0.084888880 0.835922970 -0.008457270 C32 C 0.124629890 0.907984480 0.305969600 C33 C 0.103735430 0.915965870 0.362113920 C34 C 0.120263190 0.717048140 0.365952470 C35 C 0.263898220 0.312404530 0.067453490 C36 C 0.271699570 0.197712490 0.074470760 C37 C 0.234540990 0.228349690 0.170240940 H1 H 0.156533900 0.535991800 0.310361480 H2 H 0.165025600 0.878604230 0.200934290 H3 H 0.194108050 0.375316720 0.246016650 H4 H 0.246562400 0.529761840 0.061230660 H5 H 0.183908880 0.893365890 -0.001042510 H6 H 0.097852450 0.621543930 0.135973530 H7 H 0.278877620 0.932885100 0.016088850 H8 H 0.304033470 0.707313720 0.173152610 H9 H 0.101089560 0.894606350 -0.039112410 H10 H 0.016831680 0.626626730 0.096224670 H11 H 0.395085870 0.784092730 0.164476080 H12 H 0.370929180 1.006972240 0.009591320 H13 H 0.449034100 1.009110070 0.043330380 H14 H 0.015142210 0.828423260 -0.034984090 H15 H 0.260447090 0.082923760 0.134530810 H16 H 0.224074160 0.189714170 0.209054750 H17 H 0.275593850 0.343265890 0.027148810 H18 H 0.088770840 0.817060040 0.428535890 H19 H 0.117311210 0.646276630 0.391896530 H20 H 0.125949570 0.983260030 0.283452310 N1 N 0.035571650 0.800497360 -0.007742220 N2 N 0.419202370 0.960235040 0.061493220 N3 N 0.103424570 0.812913370 0.388793310 N4 N 0.255218760 0.163824490 0.128848340 O1 O 0.474549740 0.912461080 0.117249390 O2 O -0.038053750 0.699053790 0.024751740 O3 O 0.087051950 0.996590060 0.388346590 O4 O 0.289870590 0.129293030 0.041016330 #END data_SH1_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 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.8929 _cell_length_b 8.7411 _cell_length_c 48.7411 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.985590360 0.928212210 0.093387050 C2 C 1.038910890 1.054219790 0.090958680 C3 C 1.091833420 1.007016110 0.072505750 C4 C 1.144676120 1.102622160 0.067375930 C5 C 1.147233900 1.249009010 0.080335170 C6 C 1.094149240 1.297299590 0.098930880 C7 C 1.039582800 1.192366080 0.103646210 C8 C 1.013718030 0.804025740 0.074352040 C9 C 1.076404910 0.853818310 0.062335500 C10 C 1.110182810 0.760142180 0.044639200 C11 C 1.083191780 0.613202320 0.038122860 C12 C 1.020124910 0.562315000 0.050138750 C13 C 0.986507070 0.665281260 0.068661610 C14 C 0.974845900 0.872876020 0.122923470 C15 C 0.905422670 0.892768980 0.130870670 C16 C 0.884799380 0.850650240 0.156513110 C17 C 0.932166330 0.787036110 0.175337540 C18 C 1.002120060 0.766665860 0.167481730 C19 C 1.021294260 0.812871590 0.140234200 C20 C 0.914885750 0.981770130 0.085313770 C21 C 0.868707370 0.959453860 0.107841300 C22 C 0.802718700 0.999734120 0.105030070 C23 C 0.779786480 1.063836440 0.079762230 C24 C 0.825973040 1.086629540 0.056999520 C25 C 0.894974190 1.042290930 0.061003280 C26 C 0.803244440 1.148821150 0.032616990 C27 C 0.734777810 1.193642770 0.028250420 C28 C 0.713575290 1.106668380 0.075788070 C29 C 1.047584050 0.704936330 0.185869010 C30 C 1.029445100 0.658304390 0.213067830 C31 C 0.914064260 0.742414510 0.201537140 C32 C 1.097118290 1.439306270 0.111376820 C33 C 1.151008200 1.545263250 0.106938370 C34 C 1.199509540 1.350316910 0.075891610 C35 C 0.994423070 0.419791600 0.043688210 C36 C 1.027153870 0.315762490 0.025303030 C37 C 1.115242910 0.513765110 0.020349010 H1 H 1.185060160 1.069880440 0.053600590 H2 H 0.999543090 1.226437430 0.117450960 H3 H 1.157354770 0.794841330 0.035338070 H4 H 0.939417340 0.629271250 0.077819940 H5 H 0.832943910 0.864411840 0.162985300 H6 H 1.073252570 0.798546770 0.134016300 H7 H 0.767024350 0.984143600 0.121638670 H8 H 0.930136440 1.058433270 0.044251420 H9 H 0.863073030 0.753445150 0.209106720 H10 H 1.099763370 0.689281630 0.180226550 H11 H 0.837205340 1.166267590 0.015548250 H12 H 0.675770210 1.093780200 0.091628240 H13 H 0.644806270 1.197783120 0.049070010 H14 H 0.945983540 0.650528810 0.237970370 H15 H 1.112514400 0.304094970 0.001547980 H16 H 1.162416650 0.542260070 0.010473900 H17 H 0.947522300 0.380814150 0.052518600 H18 H 1.239106910 1.560787220 0.084987320 H19 H 1.241141860 1.323801520 0.062364080 H20 H 1.057869330 1.476362720 0.125250590 N1 N 0.959683470 0.682889670 0.218818680 N2 N 0.693394050 1.166717490 0.051799890 N3 N 1.200623410 1.487306990 0.088361420 N4 N 1.088692340 0.376202530 0.014585460 O1 O 0.709157140 1.249303000 0.007769730 O2 O 1.064971360 0.602878460 0.230938690 O3 O 1.158909130 1.672717230 0.116715770 O4 O 1.009354580 0.188087420 0.018139810 #END data_SH1_01164 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.0647 _cell_length_b 33.0857 _cell_length_c 14.917 _cell_angle_alpha 90.0 _cell_angle_beta 106.5101 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227618860 0.605208200 0.674592510 C2 C 0.273707210 0.571935720 0.742180710 C3 C 0.279989210 0.583217460 0.837448000 C4 C 0.318965290 0.557771810 0.909214990 C5 C 0.353338800 0.520081940 0.889486710 C6 C 0.347250040 0.508523190 0.793775820 C7 C 0.305572190 0.536395420 0.720689510 C8 C 0.208259300 0.636691200 0.741436790 C9 C 0.239908230 0.622868140 0.836992270 C10 C 0.229358970 0.646412500 0.908194560 C11 C 0.186976460 0.684641280 0.887588310 C12 C 0.154954800 0.698752080 0.791582760 C13 C 0.167692670 0.672816100 0.719118940 C14 C 0.282452840 0.621901530 0.613951360 C15 C 0.237059690 0.617024470 0.515990410 C16 C 0.274453600 0.629921960 0.449482780 C17 C 0.358412440 0.648196400 0.477363610 C18 C 0.404484600 0.653207500 0.575828880 C19 C 0.362273340 0.639112070 0.643136970 C20 C 0.146055630 0.590292990 0.600799970 C21 C 0.153540220 0.597668100 0.507937150 C22 C 0.087740730 0.586648130 0.431476680 C23 C 0.011789750 0.567851890 0.443933760 C24 C 0.003798560 0.560334080 0.537184500 C25 C 0.074927020 0.572519260 0.615425950 C26 C -0.070033140 0.542106210 0.548468780 C27 C -0.141470950 0.529769040 0.471466000 C28 C -0.056751530 0.556074390 0.369068250 C29 C 0.485767490 0.670947790 0.602077050 C30 C 0.528808490 0.685155160 0.536117470 C31 C 0.399302440 0.661801600 0.413055120 C32 C 0.380761580 0.471953420 0.775438200 C33 C 0.422459520 0.443829090 0.847234920 C34 C 0.393448220 0.493179390 0.959375240 C35 C 0.113993610 0.735823860 0.772391540 C36 C 0.100728060 0.762047650 0.843560200 C37 C 0.174550330 0.709695330 0.956876240 H1 H 0.324510850 0.565537540 0.981374430 H2 H 0.300435900 0.528281930 0.648886940 H3 H 0.252538720 0.636722940 0.980554530 H4 H 0.144241670 0.682841550 0.647107660 H5 H 0.241718990 0.626607140 0.375449730 H6 H 0.395656990 0.642594080 0.716887450 H7 H 0.091768090 0.591853230 0.360989300 H8 H 0.070105070 0.567156730 0.685490800 H9 H 0.369746970 0.659288730 0.338319640 H10 H 0.520607890 0.674822700 0.675174490 H11 H -0.076633140 0.536373360 0.617568260 H12 H -0.056311340 0.560505160 0.297225210 H13 H -0.177308210 0.529914750 0.327606460 H14 H 0.507777200 0.688757200 0.393687550 H15 H 0.125638900 0.763664100 0.986665320 H16 H 0.196318950 0.701601680 1.030247180 H17 H 0.089920750 0.746609330 0.701180600 H18 H 0.454481600 0.438407730 0.990422490 H19 H 0.400822220 0.499323490 1.032581710 H20 H 0.376566830 0.463059460 0.704453620 N1 N 0.478309300 0.678881100 0.441270310 N2 N -0.127418490 0.538447520 0.382844860 N3 N 0.425207460 0.457929800 0.938792310 N4 N 0.134450420 0.745504980 0.935470130 O1 O -0.209390060 0.513536720 0.472932090 O2 O 0.599979740 0.701166500 0.550999850 O3 O 0.454223070 0.410921850 0.839441940 O4 O 0.065728970 0.795172700 0.835006290 #END data_SH1_01165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9035 _cell_length_b 20.5508 _cell_length_c 25.5177 _cell_angle_alpha 90.0 _cell_angle_beta 130.1524 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295991600 0.413266680 0.710708220 C2 C 0.290858050 0.434437490 0.650451300 C3 C 0.228429590 0.396584850 0.590112040 C4 C 0.213608360 0.407562770 0.530309070 C5 C 0.260088590 0.456532020 0.527862160 C6 C 0.323017370 0.494823030 0.588386820 C7 C 0.336244690 0.481366410 0.650115600 C8 C 0.229833910 0.359286010 0.678334160 C9 C 0.191058440 0.350570050 0.607184190 C10 C 0.130061650 0.304696080 0.568475070 C11 C 0.104980140 0.265565720 0.598717550 C12 C 0.143727810 0.274063470 0.670296900 C13 C 0.207687100 0.323045160 0.708858930 C14 C 0.383576590 0.390384860 0.773265800 C15 C 0.414054920 0.428929340 0.832702410 C16 C 0.491267390 0.416659470 0.894243220 C17 C 0.541455060 0.365649330 0.899396700 C18 C 0.511188530 0.326651140 0.839794300 C19 C 0.429428520 0.341536620 0.776153290 C20 C 0.279699370 0.468974540 0.740775690 C21 C 0.350448650 0.477054180 0.812807140 C22 C 0.349073610 0.524248110 0.849767090 C23 C 0.277482280 0.565395020 0.816825540 C24 C 0.206043510 0.557548010 0.744346190 C25 C 0.210595590 0.507106530 0.707708380 C26 C 0.137023960 0.597664210 0.712939800 C27 C 0.131354910 0.648121340 0.748549440 C28 C 0.272727680 0.613936590 0.851730700 C29 C 0.560293490 0.277360520 0.845344080 C30 C 0.641804040 0.261834430 0.908228220 C31 C 0.620034900 0.351104900 0.960378350 C32 C 0.367688430 0.542125760 0.585464690 C33 C 0.355404610 0.556209300 0.524511510 C34 C 0.247679680 0.469689820 0.468729170 C35 C 0.118968820 0.235913850 0.699081870 C36 C 0.055442020 0.186932790 0.661527120 C37 C 0.043591210 0.218431860 0.561955070 H1 H 0.167062810 0.379798340 0.484276230 H2 H 0.382919860 0.509444600 0.695756240 H3 H 0.099959020 0.297191060 0.514924890 H4 H 0.237284200 0.330068240 0.762313260 H5 H 0.515602870 0.444907110 0.939648430 H6 H 0.405827590 0.312966350 0.731159370 H7 H 0.401405390 0.531312880 0.903928730 H8 H 0.157898570 0.500537220 0.653620600 H9 H 0.647492470 0.377648190 1.007300830 H10 H 0.538352850 0.248045510 0.801297250 H11 H 0.083525210 0.592233080 0.659020800 H12 H 0.323029810 0.623207410 0.905793570 H13 H 0.201655910 0.687378730 0.845399260 H14 H 0.723377230 0.292525200 1.008618370 H15 H -0.023781040 0.147906970 0.564410390 H16 H 0.011435120 0.208805010 0.508390490 H17 H 0.147407270 0.241845730 0.752309900 H18 H 0.282811150 0.525351200 0.424362960 H19 H 0.202102970 0.443540700 0.421295030 H20 H 0.414662170 0.570899120 0.630216830 N1 N 0.665886840 0.302838300 0.963743810 N2 N 0.204598090 0.651940510 0.819436040 N3 N 0.292313620 0.516040310 0.467898850 N4 N 0.021231200 0.182325870 0.591720020 O1 O 0.074059050 0.686207460 0.726348890 O2 O 0.690431790 0.219762590 0.919162100 O3 O 0.390868520 0.596515830 0.515929660 O4 O 0.028659540 0.150612200 0.681375450 #END data_SH1_01166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.2449 _cell_length_b 24.7387 _cell_length_c 19.9566 _cell_angle_alpha 90.0 _cell_angle_beta 77.8867 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439425510 0.818653430 0.024391990 C2 C 0.516754590 0.820173930 0.003473250 C3 C 0.541696510 0.872593700 0.018339740 C4 C 0.609528220 0.882749370 0.003656470 C5 C 0.655443310 0.841342890 -0.026386630 C6 C 0.630708800 0.788485100 -0.041490250 C7 C 0.558798250 0.779835600 -0.025035920 C8 C 0.422878000 0.875799380 0.052786680 C9 C 0.484213240 0.906653930 0.048540180 C10 C 0.481020740 0.958891710 0.071173460 C11 C 0.416868600 0.982697690 0.098964670 C12 C 0.354922980 0.951890190 0.103400150 C13 C 0.361026670 0.897020490 0.078852250 C14 C 0.405255230 0.804626330 -0.035080310 C15 C 0.363612520 0.757035420 -0.018791240 C16 C 0.328443850 0.737414800 -0.064940850 C17 C 0.333106000 0.764180520 -0.129157020 C18 C 0.374914190 0.812101910 -0.145903670 C19 C 0.410953870 0.831142020 -0.095535500 C20 C 0.412827830 0.774003930 0.076389220 C21 C 0.368251340 0.738283000 0.049464420 C22 C 0.338815060 0.695490220 0.087648410 C23 C 0.352369780 0.686341040 0.154117000 C24 C 0.397179200 0.722123670 0.181552860 C25 C 0.426909260 0.766624920 0.139295120 C26 C 0.409973560 0.712895030 0.245983680 C27 C 0.380864050 0.668828020 0.288776530 C28 C 0.323975670 0.643667240 0.194955790 C29 C 0.379072340 0.837720120 -0.208238800 C30 C 0.343590040 0.819369970 -0.259002740 C31 C 0.298609730 0.746097250 -0.177750410 C32 C 0.675609570 0.748669310 -0.070596210 C33 C 0.747327050 0.756523260 -0.087331550 C34 C 0.724569050 0.849398010 -0.042314060 C35 C 0.293053410 0.975330280 0.130408980 C36 C 0.285973760 1.029868540 0.155088840 C37 C 0.410666370 1.035382620 0.122622320 H1 H 0.629546710 0.921780640 0.014321860 H2 H 0.539435180 0.740663790 -0.035936640 H3 H 0.526342800 0.982928880 0.068552420 H4 H 0.315370840 0.873429710 0.081749920 H5 H 0.296816810 0.701738710 -0.053947800 H6 H 0.442387010 0.866822460 -0.107135430 H7 H 0.305146570 0.668068630 0.068598220 H8 H 0.460451350 0.793734840 0.158917380 H9 H 0.266324570 0.710735420 -0.169580140 H10 H 0.410040830 0.873416850 -0.221206180 H11 H 0.443247370 0.739283250 0.266882930 H12 H 0.290034700 0.615033420 0.178612910 H13 H 0.316614330 0.604659150 0.286846870 H14 H 0.278487650 0.758547480 -0.273033730 H15 H 0.345590890 1.095362580 0.165723820 H16 H 0.454122550 1.061251550 0.121275270 H17 H 0.246645300 0.952754800 0.133941670 H18 H 0.817147200 0.815972530 -0.082054260 H19 H 0.747383400 0.887496950 -0.032815000 H20 H 0.657728720 0.709189360 -0.082040330 N1 N 0.303927930 0.772076990 -0.237739230 N2 N 0.337627150 0.636022740 0.257286600 N3 N 0.766589640 0.809717430 -0.070557590 N4 N 0.349661210 1.056740000 0.148524230 O1 O 0.388429060 0.656774460 0.346065610 O2 O 0.343421260 0.838555130 -0.315383770 O3 O 0.791499460 0.724595560 -0.112944740 O4 O 0.234412950 1.054662410 0.179780880 #END data_SH1_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 50.5957 _cell_length_b 11.2729 _cell_length_c 38.1322 _cell_angle_alpha 90.0 _cell_angle_beta 17.4351 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.469317010 0.933754300 0.164713100 C2 C 0.430299310 0.990434190 0.180994190 C3 C 0.500023190 1.029463980 0.069619150 C4 C 0.479778160 1.082715280 0.064092060 C5 C 0.389544840 1.099483470 0.168790060 C6 C 0.319016800 1.060424790 0.281199330 C7 C 0.343837360 1.004806950 0.282299120 C8 C 0.568758390 0.944590700 0.032157760 C9 C 0.584806290 1.001385520 -0.021519510 C10 C 0.669314880 1.019939770 -0.139652890 C11 C 0.741417620 0.982928420 -0.209460540 C12 C 0.725770980 0.925710850 -0.156043830 C13 C 0.635527930 0.908227240 -0.031251940 C14 C 0.439380320 0.994455170 0.236580380 C15 C 0.396343440 0.909924590 0.313829250 C16 C 0.364406600 0.945497060 0.386061420 C17 C 0.373834540 1.066373630 0.384672320 C18 C 0.417080470 1.151947980 0.307149900 C19 C 0.449567330 1.109992810 0.232789590 C20 C 0.438810300 0.805530120 0.209139460 C21 C 0.395991440 0.794239990 0.297029490 C22 C 0.363615700 0.686875600 0.348509560 C23 C 0.372349730 0.586250920 0.314976300 C24 C 0.415368210 0.596940970 0.226579510 C25 C 0.448357720 0.711983430 0.174991050 C26 C 0.423470790 0.498929920 0.194753150 C27 C 0.391054280 0.383750440 0.245114730 C28 C 0.340796780 0.475513670 0.364204890 C29 C 0.425873080 1.268801640 0.306486280 C30 C 0.393963910 1.312197540 0.379848940 C31 C 0.342781430 1.107224750 0.455873210 C32 C 0.231845020 1.077104000 0.382072420 C33 C 0.205865410 1.132269310 0.382713040 C34 C 0.365273330 1.152847150 0.168317290 C35 C 0.796073440 0.890199710 -0.224453080 C36 C 0.886313150 0.906846210 -0.348747590 C37 C 0.828247110 0.999479750 -0.329364330 H1 H 0.530918390 1.112826860 -0.018467600 H2 H 0.292125610 0.975106060 0.365336850 H3 H 0.683135940 1.062399250 -0.182097900 H4 H 0.622592300 0.865707260 0.010107210 H5 H 0.331815430 0.883753410 0.444900870 H6 H 0.481996360 1.172553370 0.174405850 H7 H 0.331180020 0.676051990 0.414742630 H8 H 0.480641630 0.721629560 0.108907890 H9 H 0.309749060 1.049653470 0.516276410 H10 H 0.457957580 1.333200400 0.249115880 H11 H 0.455373350 0.505926210 0.129055100 H12 H 0.307877110 0.459485650 0.430654740 H13 H 0.326596380 0.301613440 0.367526070 H14 H 0.329611770 1.250582630 0.505195920 H15 H 0.958179520 0.976256520 -0.480646670 H16 H 0.845967700 1.041330300 -0.376391920 H17 H 0.785151240 0.847535900 -0.185567930 H18 H 0.262685370 1.206660220 0.266987040 H19 H 0.413438360 1.184612190 0.088562930 H20 H 0.178849960 1.048357760 0.466181270 N1 N 0.352563050 1.221431020 0.452735930 N2 N 0.349913080 0.382391960 0.330997250 N3 N 0.279860310 1.167486960 0.268150420 N4 N 0.894785680 0.963762070 -0.392876540 O1 O 0.394423740 0.291524530 0.224068150 O2 O 0.397936220 1.412634380 0.386761850 O3 O 0.131589320 1.151562440 0.465679810 O4 O 0.953235640 0.879361360 -0.417565930 #END data_SH1_01168 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.4285 _cell_length_b 11.0944 _cell_length_c 26.1647 _cell_angle_alpha 33.915 _cell_angle_beta 87.8097 _cell_angle_gamma 81.3709 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190920400 0.188584360 0.763061310 C2 C 0.198116270 -0.061630350 0.854896920 C3 C 0.186754010 -0.153279640 0.837562860 C4 C 0.190734650 -0.374620950 0.910143980 C5 C 0.206139800 -0.514267820 1.002932190 C6 C 0.217641600 -0.423197530 1.020911550 C7 C 0.212872680 -0.188995120 0.942050110 C8 C 0.174234530 0.230015710 0.691444000 C9 C 0.172136750 0.025301930 0.737475560 C10 C 0.158060500 0.024608880 0.686393160 C11 C 0.145490220 0.226902470 0.587539330 C12 C 0.147514740 0.433579030 0.540729690 C13 C 0.162560670 0.425421810 0.597702940 C14 C 0.112081630 0.323561640 0.750657210 C15 C 0.151234660 0.459787920 0.737250820 C16 C 0.093043700 0.593913590 0.724782130 C17 C -0.006393800 0.598531200 0.725079060 C18 C -0.046305910 0.461888250 0.738526020 C19 C 0.018019450 0.323461980 0.751370620 C20 C 0.279264290 0.262345670 0.755270380 C21 C 0.253606980 0.422297490 0.740079010 C22 C 0.321905000 0.510098970 0.731107700 C23 C 0.418486670 0.442900510 0.736840590 C24 C 0.444840490 0.281994720 0.752116690 C25 C 0.370225220 0.194492020 0.761096200 C26 C 0.538589510 0.218028140 0.757569990 C27 C 0.613812410 0.303253610 0.748811380 C28 C 0.490485980 0.526318820 0.728279720 C29 C -0.142709700 0.467617860 0.738687560 C30 C -0.207823560 0.604277920 0.726025480 C31 C -0.068554710 0.731150370 0.712769110 C32 C 0.232518420 -0.559899190 1.111040730 C33 C 0.237473340 -0.793308750 1.190389740 C34 C 0.210789490 -0.739345070 1.078974810 C35 C 0.135272690 0.628571390 0.444956510 C36 C 0.120215600 0.639953060 0.387107080 C37 C 0.130999760 0.235841500 0.532424920 H1 H 0.182415570 -0.447537880 0.898981560 H2 H 0.221300480 -0.118168590 0.954128170 H3 H 0.156186090 -0.126920390 0.719287150 H4 H 0.164281930 0.577936290 0.564003590 H5 H 0.120684060 0.697814750 0.714577600 H6 H -0.010471940 0.220413090 0.761506450 H7 H 0.304485180 0.630500610 0.719658340 H8 H 0.388550390 0.074336670 0.772505070 H9 H -0.044994550 0.838184790 0.702286840 H10 H -0.173136200 0.366581330 0.748631930 H11 H 0.558962220 0.098378010 0.768924980 H12 H 0.477290210 0.646784080 0.716798600 H13 H 0.633024100 0.522055070 0.727636660 H14 H -0.206792450 0.829825250 0.704297740 H15 H 0.108803110 0.433496150 0.399750080 H16 H 0.128448820 0.089958750 0.561415690 H17 H 0.136655990 0.783302020 0.409431600 H18 H 0.228658210 -1.031464100 1.220796480 H19 H 0.202991890 -0.821100810 1.072025210 H20 H 0.241170440 -0.493796940 1.125184560 N1 N -0.161781630 0.732193560 0.713359840 N2 N 0.580741950 0.460110450 0.733976300 N3 N 0.225352060 -0.866768880 1.165509140 N4 N 0.119392470 0.428479130 0.439576660 O1 O 0.698485620 0.259319940 0.752408090 O2 O -0.293647970 0.622806820 0.724895230 O3 O 0.250208470 -0.929321380 1.272506800 O4 O 0.108620500 0.801349130 0.302537530 #END data_SH1_01169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.073 _cell_length_b 12.2854 _cell_length_c 13.3556 _cell_angle_alpha 90.0 _cell_angle_beta 81.0931 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134655460 0.172693330 0.624120340 C2 C 0.141254340 0.050206840 0.613719520 C3 C 0.130727100 -0.004331930 0.708762090 C4 C 0.134368080 -0.114327500 0.716354250 C5 C 0.148603290 -0.174805950 0.630008630 C6 C 0.159254570 -0.120468350 0.534100730 C7 C 0.154875470 -0.004472660 0.530063690 C8 C 0.119238020 0.182268580 0.735244230 C9 C 0.117243870 0.076532480 0.783173970 C10 C 0.104224620 0.066449950 0.882704140 C11 C 0.092639350 0.160807860 0.938831400 C12 C 0.094567350 0.267493810 0.891095590 C13 C 0.108494020 0.273745090 0.786077720 C14 C 0.164254490 0.242886780 0.598211660 C15 C 0.160753150 0.317654030 0.517203440 C16 C 0.184503430 0.388072080 0.482132850 C17 C 0.212710520 0.387275360 0.525952630 C18 C 0.216400580 0.312257360 0.607513450 C19 C 0.190691440 0.239723970 0.641721560 C20 C 0.113874560 0.215390950 0.549285160 C21 C 0.129904220 0.300814800 0.487241320 C22 C 0.115539090 0.350426180 0.415146090 C23 C 0.084681820 0.317372920 0.401577540 C24 C 0.068403170 0.231457230 0.463743550 C25 C 0.084557250 0.181796350 0.538638480 C26 C 0.038523670 0.200055320 0.449972580 C27 C 0.022075380 0.248509210 0.375837300 C28 C 0.069040040 0.364745500 0.329767110 C29 C 0.243814230 0.312159630 0.649428030 C30 C 0.269649890 0.383715540 0.616388070 C31 C 0.237488560 0.456746770 0.493441170 C32 C 0.173014210 -0.179804910 0.450942790 C33 C 0.177571510 -0.295264870 0.453505250 C34 C 0.152877100 -0.286234060 0.633397580 C35 C 0.083274170 0.358353950 0.946138000 C36 C 0.069341280 0.353739350 1.050695340 C37 C 0.079240130 0.155346160 1.039725760 H1 H 0.126660400 -0.157220110 0.786873460 H2 H 0.162673800 0.037425080 0.459166060 H3 H 0.102448690 -0.012039610 0.920466510 H4 H 0.110132110 0.352632600 0.749218310 H5 H 0.182458920 0.445025100 0.421366540 H6 H 0.193024470 0.183203740 0.702474880 H7 H 0.127072920 0.414790410 0.367568680 H8 H 0.072779170 0.117593060 0.585701900 H9 H 0.236761470 0.515253630 0.433125140 H10 H 0.246798070 0.256658610 0.710168230 H11 H 0.026201160 0.136194010 0.495838300 H12 H 0.079391910 0.429284750 0.280197650 H13 H 0.028739610 0.367159560 0.265849280 H14 H 0.281783530 0.505396190 0.511757000 H15 H 0.058757170 0.240690930 1.164554900 H16 H 0.076853520 0.079272860 1.081278800 H17 H 0.084595730 0.438134350 0.911331890 H18 H 0.169379300 -0.422667060 0.554158710 H19 H 0.145648170 -0.333269590 0.701670040 H20 H 0.181022160 -0.140156930 0.379206570 N1 N 0.263751550 0.454226800 0.536048900 N2 N 0.040019450 0.332019260 0.318643130 N3 N 0.166342600 -0.341064700 0.550990850 N4 N 0.068532050 0.245444740 1.090673390 O1 O -0.004147770 0.227612670 0.357000710 O2 O 0.294801100 0.390874270 0.647467570 O3 O 0.189340010 -0.355736470 0.385419590 O4 O 0.058650600 0.427939000 1.106531700 #END data_SH1_01170 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 49.1783 _cell_length_b 19.9109 _cell_length_c 8.5972 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.653536800 0.984317540 0.843950390 C2 C 0.660964110 0.913670240 0.900954880 C3 C 0.638389400 0.868297340 0.878022570 C4 C 0.640662420 0.802491250 0.921018890 C5 C 0.665416870 0.778948890 0.988558650 C6 C 0.688224100 0.824323750 1.011988930 C7 C 0.684796600 0.893164310 0.964707020 C8 C 0.624312220 0.974439240 0.786028270 C9 C 0.615946840 0.905506990 0.807639720 C10 C 0.590491390 0.885675680 0.763668930 C11 C 0.572276030 0.933380860 0.696424430 C12 C 0.580554380 1.002845260 0.674317640 C13 C 0.607582450 1.021188650 0.722591670 C14 C 0.656037880 1.038183930 0.970664300 C15 C 0.674776360 1.090041230 0.922397360 C16 C 0.680017250 1.143145190 1.018423390 C17 C 0.666889700 1.147030500 1.166294980 C18 C 0.648004190 1.095026080 1.215651590 C19 C 0.643181920 1.040132350 1.110223200 C20 C 0.672839390 1.010966520 0.718152520 C21 C 0.685065320 1.073373920 0.767777920 C22 C 0.703020100 1.105884460 0.672762990 C23 C 0.709598610 1.077850770 0.524594530 C24 C 0.697373170 1.015058980 0.473864420 C25 C 0.678580290 0.982793440 0.578261210 C26 C 0.703887240 0.988339010 0.330145140 C27 C 0.722542110 1.019713450 0.224690400 C28 C 0.727635420 1.108594240 0.423792030 C29 C 0.635397690 1.099275180 1.359094950 C30 C 0.639941680 1.153505040 1.465574200 C31 C 0.671432990 1.199629490 1.268082610 C32 C 0.712106580 0.801009570 1.077516440 C33 C 0.715896230 0.732690760 1.125294300 C34 C 0.668836370 0.712887690 1.034221130 C35 C 0.562755830 1.048642150 0.609069080 C36 C 0.535784140 1.031326760 0.560328710 C37 C 0.546288020 0.916079150 0.649833350 H1 H 0.624006140 0.767397680 0.905034770 H2 H 0.701589660 0.927724300 0.981283340 H3 H 0.583714740 0.834201140 0.778649690 H4 H 0.614109220 1.072771670 0.707009350 H5 H 0.694007650 1.182745770 0.984911810 H6 H 0.629162260 1.000882050 1.145067810 H7 H 0.712481540 1.152820780 0.707308430 H8 H 0.669262120 0.935929360 0.542377570 H9 H 0.685171120 1.240525440 1.240842680 H10 H 0.621305980 1.060839270 1.396940500 H11 H 0.694902990 0.941630980 0.291272620 H12 H 0.737682750 1.155468260 0.452082110 H13 H 0.746688820 1.103939370 0.212008010 H14 H 0.662250420 1.240708530 1.480303930 H15 H 0.510580880 0.948887340 0.553118150 H16 H 0.538433610 0.865498850 0.661970840 H17 H 0.568715050 1.100463690 0.592106380 H18 H 0.694676070 0.643645810 1.130570300 H19 H 0.652923390 0.675669020 1.021081540 H20 H 0.729204160 0.834362640 1.095458370 N1 N 0.658800510 1.201999760 1.406476490 N2 N 0.733452690 1.081081590 0.285095580 N3 N 0.692349980 0.692120480 1.097465100 N4 N 0.529582160 0.961999350 0.586890810 O1 O 0.729787750 1.000934270 0.095887520 O2 O 0.630047120 1.162488220 1.594268170 O3 O 0.735908920 0.706603160 1.183982270 O4 O 0.518422160 1.067206920 0.501779670 #END data_SH1_01171 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.0326 _cell_length_b 10.3175 _cell_length_c 27.8256 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111705930 0.189639380 0.139045060 C2 C 0.128575890 0.283457750 0.178533340 C3 C 0.126044420 0.221302000 0.224997870 C4 C 0.139484680 0.287903880 0.265365790 C5 C 0.155989510 0.418919390 0.261332080 C6 C 0.158635910 0.482110290 0.214686500 C7 C 0.144066760 0.407728540 0.173266440 C8 C 0.099271150 0.067286550 0.167922260 C9 C 0.108103330 0.088930500 0.218500140 C10 C 0.099378030 -0.008021190 0.250838920 C11 C 0.081536340 -0.130468080 0.234360800 C12 C 0.072561490 -0.152956870 0.183509550 C13 C 0.082330010 -0.047678920 0.150910350 C14 C 0.067970430 0.240893540 0.109523960 C15 C 0.080930890 0.246874360 0.059198340 C16 C 0.047163250 0.290056030 0.026374240 C17 C -0.000861660 0.329083190 0.042095440 C18 C -0.014169450 0.323320080 0.092688550 C19 C 0.022734250 0.277125010 0.125822280 C20 C 0.151016210 0.166944980 0.100201310 C21 C 0.131783350 0.201597610 0.053489880 C22 C 0.160848040 0.188841550 0.013611500 C23 C 0.210195740 0.141204880 0.018401840 C24 C 0.229804640 0.106132530 0.065298930 C25 C 0.197688300 0.121348600 0.106180210 C26 C 0.277651060 0.060107850 0.069539850 C27 C 0.310158040 0.044317920 0.029277960 C28 C 0.241230150 0.126376950 -0.020724590 C29 C -0.060783400 0.361338940 0.107532850 C30 C -0.097989970 0.407577840 0.075096350 C31 C -0.036474400 0.373529800 0.010448790 C32 C 0.174667550 0.609037120 0.211180520 C33 C 0.189313880 0.684597750 0.251987550 C34 C 0.170032870 0.490884880 0.300979500 C35 C 0.055284510 -0.271910060 0.167930570 C36 C 0.045349770 -0.377814130 0.199828490 C37 C 0.072076360 -0.231971770 0.265491490 H1 H 0.137919330 0.243430310 0.300683220 H2 H 0.145802190 0.453264010 0.138184370 H3 H 0.105715190 0.005767140 0.289016280 H4 H 0.075849170 -0.062675890 0.112856640 H5 H 0.055979760 0.295481950 -0.011627680 H6 H 0.013471980 0.272172740 0.163694850 H7 H 0.147281400 0.214196080 -0.021877300 H8 H 0.211679380 0.095663320 0.141439490 H9 H -0.029755610 0.380999330 -0.027845440 H10 H -0.071063600 0.357419180 0.145103730 H11 H 0.292605560 0.033731800 0.104277670 H12 H 0.229692620 0.150125520 -0.056967670 H13 H 0.309970030 0.070816480 -0.044018480 H14 H -0.107214410 0.442046420 0.002810090 H15 H 0.048474760 -0.419944890 0.272048320 H16 H 0.077714490 -0.223763160 0.303929130 H17 H 0.048483080 -0.289655960 0.130161900 H18 H 0.195624700 0.665958290 0.325361340 H19 H 0.169229600 0.451559380 0.337083420 H20 H 0.176776870 0.656973340 0.176636180 N1 N -0.081358350 0.409603320 0.026241000 N2 N 0.287493200 0.081354300 -0.015163630 N3 N 0.185408820 0.613972160 0.296127530 N4 N 0.055310830 -0.346140370 0.248990220 O1 O 0.352776140 0.004896630 0.028681130 O2 O -0.140066460 0.443538290 0.084007630 O3 O 0.203977410 0.796570070 0.253242580 O4 O 0.030140620 -0.486300990 0.190260920 #END data_SH1_01172 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.806 _cell_length_b 27.3092 _cell_length_c 12.4922 _cell_angle_alpha 90.0 _cell_angle_beta 101.0933 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221283030 0.086838010 0.230124880 C2 C 0.345668240 0.102574740 0.276884100 C3 C 0.363254660 0.106395560 0.394280820 C4 C 0.468533790 0.119990100 0.452675580 C5 C 0.560744640 0.130365060 0.397071410 C6 C 0.543684450 0.126595090 0.278930790 C7 C 0.431157950 0.112127120 0.221199460 C8 C 0.169727650 0.082083030 0.333351880 C9 C 0.255522880 0.093844680 0.428858800 C10 C 0.227693850 0.091930080 0.529975450 C11 C 0.113627690 0.078266620 0.540575700 C12 C 0.026824870 0.066379830 0.444815630 C13 C 0.060501470 0.068957190 0.340156440 C14 C 0.156071260 0.123249580 0.146997490 C15 C 0.115604800 0.099214340 0.043682390 C16 C 0.055110680 0.125080820 -0.042231340 C17 C 0.032223330 0.175855900 -0.029248260 C18 C 0.072674520 0.200291050 0.074497380 C19 C 0.136023650 0.171411160 0.162452270 C20 C 0.213693560 0.039441700 0.163258850 C21 C 0.150892500 0.047896240 0.053638380 C22 C 0.134001120 0.010355770 -0.019977970 C23 C 0.178701170 -0.037127300 0.012056330 C24 C 0.241991940 -0.045910860 0.122245170 C25 C 0.257422390 -0.005146630 0.196701890 C26 C 0.284933880 -0.092036460 0.152423790 C27 C 0.270452420 -0.133044000 0.079475690 C28 C 0.164178990 -0.076431540 -0.059078220 C29 C 0.050033600 0.249479340 0.086204020 C30 C -0.012847610 0.278815820 -0.000378070 C31 C -0.028586270 0.203796230 -0.113410320 C32 C 0.633562930 0.136729900 0.225882310 C33 C 0.746121480 0.151180240 0.281934810 C34 C 0.669025430 0.144280610 0.452054600 C35 C -0.083389950 0.053186680 0.455990230 C36 C -0.118501430 0.050419660 0.559442900 C37 C 0.080737630 0.075727670 0.640869730 H1 H 0.483968110 0.123130750 0.540906520 H2 H 0.416845950 0.109119590 0.133065840 H3 H 0.290553150 0.100590090 0.602987870 H4 H -0.003091790 0.060219800 0.267833410 H5 H 0.023774030 0.107887290 -0.120675110 H6 H 0.166876530 0.189016700 0.240415560 H7 H 0.087132660 0.015750410 -0.102802840 H8 H 0.304390990 -0.011013810 0.279222690 H9 H -0.061920350 0.188598760 -0.193403010 H10 H 0.079746060 0.268014520 0.163075660 H11 H 0.332163500 -0.098964950 0.234230930 H12 H 0.118192540 -0.073200360 -0.142650690 H13 H 0.196147060 -0.149282110 -0.079382150 H14 H -0.093471980 0.271681300 -0.160985400 H15 H -0.050518980 0.061003820 0.722218170 H16 H 0.139782730 0.083968570 0.716430420 H17 H -0.148639540 0.044269420 0.385243470 H18 H 0.833226130 0.163990440 0.438575570 H19 H 0.689385560 0.148013440 0.540031380 H20 H 0.621780940 0.134033560 0.137979290 N1 N -0.048868300 0.251495560 -0.098892850 N2 N 0.207179280 -0.120702850 -0.026736110 N3 N 0.754188690 0.153822300 0.397644490 N4 N -0.027175470 0.062760610 0.648430490 O1 O 0.304278310 -0.175108860 0.096879710 O2 O -0.037807710 0.322216250 0.000455550 O3 O 0.831401040 0.160971330 0.244019630 O4 O -0.212635740 0.039301480 0.579114750 #END data_SH1_01173 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.4784 _cell_length_b 21.3801 _cell_length_c 12.7356 _cell_angle_alpha 137.5351 _cell_angle_beta 59.2508 _cell_angle_gamma 104.3464 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.537477930 0.766711820 0.030191170 C2 C 0.540880610 0.709781490 -0.143900400 C3 C 0.642661590 0.620943090 -0.293252990 C4 C 0.662755740 0.559036980 -0.461797030 C5 C 0.582755940 0.582665120 -0.489232870 C6 C 0.480124260 0.671948170 -0.339553410 C7 C 0.462919660 0.734697700 -0.164672730 C8 C 0.648180160 0.700898770 -0.035702670 C9 C 0.708358270 0.615500820 -0.226998400 C10 C 0.809619640 0.546870160 -0.313677700 C11 C 0.855395500 0.560076070 -0.214240860 C12 C 0.795305690 0.645843860 -0.021677070 C13 C 0.688965590 0.715987790 0.063273610 C14 C 0.567150260 0.865547170 0.122260930 C15 C 0.452502940 0.938138930 0.303379260 C16 C 0.457433570 1.031752040 0.409849060 C17 C 0.576274770 1.057260430 0.341128720 C18 C 0.692059880 0.984585660 0.158973810 C19 C 0.681759220 0.887005660 0.052273050 C20 C 0.393673110 0.790616180 0.178096180 C21 C 0.346274380 0.892256440 0.337567280 C22 C 0.219947750 0.929180900 0.486281050 C23 C 0.135372080 0.866841360 0.483014690 C24 C 0.182394490 0.764468060 0.322993590 C25 C 0.316285010 0.729153260 0.169905150 C26 C 0.099663280 0.704725600 0.321244970 C27 C -0.033858160 0.738546910 0.472252580 C28 C 0.006665630 0.900317800 0.629610170 C29 C 0.806668860 1.010057870 0.093739890 C30 C 0.818787230 1.106770130 0.197893470 C31 C 0.586807110 1.150857620 0.442944500 C32 C 0.403209480 0.694143890 -0.367597430 C33 C 0.418873820 0.632614290 -0.540622930 C34 C 0.598793390 0.522699750 -0.656875840 C35 C 0.840380110 0.657921480 0.073359090 C36 C 0.946073750 0.588921640 -0.008834280 C37 C 0.957506660 0.492974500 -0.295053170 H1 H 0.738550130 0.491862780 -0.576210190 H2 H 0.386851340 0.801592490 -0.051458900 H3 H 0.856485600 0.482086080 -0.457252360 H4 H 0.642965120 0.780404770 0.206786390 H5 H 0.372690640 1.087632440 0.546345050 H6 H 0.767108330 0.831839840 -0.083893740 H7 H 0.181963140 1.005256020 0.607727240 H8 H 0.353062270 0.653004510 0.049391650 H9 H 0.505504240 1.209537810 0.579896430 H10 H 0.893405590 0.956522340 -0.041636590 H11 H 0.133681950 0.628424950 0.202831230 H12 H -0.036504590 0.975473020 0.754274140 H13 H -0.164859550 0.865175830 0.730759230 H14 H 0.706677190 1.241541100 0.450364400 H15 H 1.073416040 0.457744760 -0.258494170 H16 H 1.007920820 0.427035750 -0.437781770 H17 H 0.796341230 0.721491860 0.216717130 H18 H 0.534554540 0.502400180 -0.802043780 H19 H 0.672795720 0.454806330 -0.775811210 H20 H 0.326554330 0.760406980 -0.257115540 N1 N 0.699847540 1.172800220 0.374843130 N2 N -0.070711620 0.840034310 0.622766730 N3 N 0.522120740 0.546752480 -0.678779540 N4 N 0.998547320 0.507264630 -0.198194460 O1 O -0.115389370 0.692878340 0.486124790 O2 O 0.914188100 1.137511270 0.154831730 O3 O 0.357242650 0.644615600 -0.581209230 O4 O 0.993840030 0.591854050 0.060926810 #END data_SH1_01174 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.6756 _cell_length_b 15.0795 _cell_length_c 41.7572 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296388160 0.828230330 0.639777260 C2 C 0.193186750 0.862627830 0.632539700 C3 C 0.158592300 0.827034810 0.602479070 C4 C 0.067846270 0.849283010 0.591419670 C5 C 0.007640420 0.907761160 0.609710940 C6 C 0.041967780 0.943840240 0.639988470 C7 C 0.138113930 0.918342360 0.650583330 C8 C 0.317025860 0.769201860 0.610640650 C9 C 0.234420250 0.769822320 0.589070540 C10 C 0.237363260 0.721379000 0.561445100 C11 C 0.322346170 0.670301230 0.554065700 C12 C 0.405765210 0.669357050 0.575661340 C13 C 0.399008380 0.721522650 0.604449390 C14 C 0.371788950 0.902521450 0.644187230 C15 C 0.417117280 0.896002260 0.675352600 C16 C 0.486819820 0.956000980 0.684272690 C17 C 0.514472470 1.024949000 0.662654180 C18 C 0.469171150 1.031921140 0.631247150 C19 C 0.396127400 0.967077470 0.623005380 C20 C 0.303529080 0.778574680 0.671746600 C21 C 0.375316920 0.820107290 0.692228690 C22 C 0.393371150 0.786334720 0.722001480 C23 C 0.340973500 0.709977000 0.732700130 C24 C 0.268616630 0.667821530 0.712217320 C25 C 0.252321300 0.705963710 0.681067170 C26 C 0.218269370 0.593903030 0.722813830 C27 C 0.233479910 0.555010480 0.753729980 C28 C 0.356283580 0.673026890 0.762594170 C29 C 0.496490300 1.098946410 0.610491090 C30 C 0.569019210 1.164074860 0.618268720 C31 C 0.584590320 1.087429760 0.670426130 C32 C -0.016921390 1.000428470 0.657514010 C33 C -0.112788200 1.026556850 0.647359620 C34 C -0.084774780 0.932507690 0.599664680 C35 C 0.487709370 0.619656500 0.568288190 C36 C 0.495777500 0.567340040 0.539758010 C37 C 0.329293390 0.620064580 0.526451530 H1 H 0.040157570 0.823450980 0.568916500 H2 H 0.164929090 0.944596730 0.673107620 H3 H 0.176292150 0.720722560 0.544845560 H4 H 0.460514530 0.721626080 0.620838110 H5 H 0.521968160 0.952558660 0.707544730 H6 H 0.361546770 0.971239260 0.599685010 H7 H 0.446917760 0.816298000 0.737845110 H8 H 0.198640250 0.675404420 0.665462940 H9 H 0.622072060 1.087249090 0.693291090 H10 H 0.463230630 1.104723490 0.587059700 H11 H 0.164263450 0.562025060 0.707758020 H12 H 0.408761370 0.700106760 0.779401560 H13 H 0.317604310 0.574556240 0.793974020 H14 H 0.660602500 1.197064270 0.655510030 H15 H 0.414598700 0.536040980 0.499834510 H16 H 0.270669310 0.616908660 0.509028260 H17 H 0.550192260 0.618495770 0.584197590 H18 H -0.207427320 1.005409060 0.609815890 H19 H -0.116170310 0.908805840 0.577427070 H20 H 0.007925070 1.027647920 0.680079470 N1 N 0.609177640 1.151575920 0.649616720 N2 N 0.305928710 0.601172740 0.772037450 N3 N -0.139826560 0.987638050 0.617357680 N4 N 0.410136420 0.572635280 0.520118650 O1 O 0.193643010 0.490320460 0.765573630 O2 O 0.598808870 1.225772500 0.602002850 O3 O -0.170907410 1.075708160 0.660734670 O4 O 0.563938260 0.521198980 0.530804770 #END data_SH1_01175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 39.9157 _cell_length_b 14.5824 _cell_length_c 13.1766 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374145530 0.558737260 0.616224880 C2 C 0.397588800 0.475722450 0.624258320 C3 C 0.391335050 0.412448840 0.542031270 C4 C 0.409550790 0.333426560 0.534675560 C5 C 0.434723420 0.313865530 0.608566230 C6 C 0.441158390 0.377228690 0.691533300 C7 C 0.421285820 0.459518540 0.695865250 C8 C 0.353838870 0.536107560 0.520638100 C9 C 0.364547090 0.449427330 0.478577230 C10 C 0.349665630 0.416096640 0.392819290 C11 C 0.323549080 0.467349280 0.345206790 C12 C 0.312639950 0.554642900 0.387108660 C13 C 0.329117540 0.586734440 0.477570820 C14 C 0.352322500 0.572708210 0.710768470 C15 C 0.357964440 0.662732990 0.753257110 C16 C 0.340976740 0.689505990 0.838234460 C17 C 0.317685280 0.628115720 0.884595410 C18 C 0.311875910 0.537404290 0.842252540 C19 C 0.330404880 0.512506430 0.752661780 C20 C 0.392840930 0.650408090 0.609242260 C21 C 0.382776220 0.710310250 0.691091360 C22 C 0.396446040 0.795869090 0.699262200 C23 C 0.420668130 0.825571900 0.626608380 C24 C 0.430919120 0.765659210 0.544025560 C25 C 0.415767160 0.676198090 0.538784280 C26 C 0.454400810 0.795097060 0.474075280 C27 C 0.469754010 0.883863380 0.478054790 C28 C 0.435316220 0.911414400 0.631229230 C29 C 0.289261710 0.478481960 0.887740160 C30 C 0.270595620 0.502036080 0.976917070 C31 C 0.299807300 0.651623700 0.970651210 C32 C 0.465593220 0.357620700 0.762697060 C33 C 0.485617010 0.276092710 0.759642750 C34 C 0.453894880 0.234943580 0.604828570 C35 C 0.287326110 0.603736920 0.340396900 C36 C 0.270635230 0.572911510 0.250345870 C37 C 0.307620350 0.436893450 0.258309820 H1 H 0.405340340 0.284779860 0.473647820 H2 H 0.425737160 0.507572450 0.757204680 H3 H 0.357249170 0.351177200 0.359715570 H4 H 0.321311780 0.651692680 0.509902650 H5 H 0.344762990 0.756749640 0.871638880 H6 H 0.326400090 0.445128370 0.720024300 H7 H 0.389311170 0.842170470 0.760028720 H8 H 0.423104440 0.630588490 0.477704580 H9 H 0.302561100 0.717749590 1.007241590 H10 H 0.284751750 0.410820610 0.856829070 H11 H 0.462204640 0.751042650 0.412323070 H12 H 0.429165450 0.960450290 0.690151190 H13 H 0.468645140 1.000541890 0.565826450 H14 H 0.265068530 0.610287350 1.075691890 H15 H 0.271594640 0.463698610 0.151491180 H16 H 0.314139140 0.372659590 0.221970650 H17 H 0.279018900 0.668780190 0.370964750 H18 H 0.491331520 0.160316980 0.672046640 H19 H 0.450794910 0.183989840 0.545702770 H20 H 0.470583150 0.404319380 0.824743830 N1 N 0.278053650 0.592498280 1.012663500 N2 N 0.458041510 0.937549600 0.561852250 N3 N 0.477406320 0.218294450 0.675375590 N4 N 0.283127380 0.486535680 0.215116390 O1 O 0.490609490 0.917055500 0.420973160 O2 O 0.250124080 0.455994350 1.023354930 O3 O 0.507730250 0.251715900 0.817815480 O4 O 0.248138690 0.610126140 0.202833670 #END data_SH1_01176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 14.3794 _cell_length_b 23.0228 _cell_length_c 14.4798 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324243340 0.367640860 0.667020800 C2 C 0.338322310 0.394897690 0.762652940 C3 C 0.362724250 0.455518480 0.753766390 C4 C 0.378454660 0.488230270 0.830904670 C5 C 0.370647680 0.462181170 0.920061790 C6 C 0.346110880 0.401193510 0.929542450 C7 C 0.330235770 0.368630470 0.846144510 C8 C 0.343213440 0.419167980 0.602584820 C9 C 0.365713230 0.470381110 0.655751750 C10 C 0.385133070 0.521456250 0.611787250 C11 C 0.383036060 0.523864680 0.513270610 C12 C 0.360448570 0.472495050 0.459303820 C13 C 0.340539570 0.419758730 0.508927780 C14 C 0.388054650 0.315484620 0.648960910 C15 C 0.333446460 0.264510200 0.627826720 C16 C 0.376654980 0.212957780 0.609394100 C17 C 0.475813750 0.209819110 0.611143550 C18 C 0.531230380 0.260945640 0.632353530 C19 C 0.482356650 0.314202920 0.651279600 C20 C 0.227370900 0.341011330 0.653907290 C21 C 0.235054020 0.280140460 0.630858850 C22 C 0.156690940 0.247898410 0.616175320 C23 C 0.067452750 0.274682040 0.623750470 C24 C 0.059179170 0.335925360 0.646921480 C25 C 0.143842210 0.367976070 0.661706580 C26 C -0.027584940 0.361436630 0.654096320 C27 C -0.112600980 0.330249520 0.639639030 C28 C -0.014128060 0.244133580 0.609639470 C29 C 0.627223260 0.257434560 0.633859090 C30 C 0.677085870 0.204827710 0.615219630 C31 C 0.523173370 0.158796700 0.593017420 C32 C 0.338744280 0.376391180 1.016214530 C33 C 0.354285830 0.408094360 1.099980300 C34 C 0.385811570 0.493223270 1.000429070 C35 C 0.358602840 0.475300620 0.363922950 C36 C 0.378217190 0.527380420 0.313331380 C37 C 0.402102260 0.574384080 0.465196730 H1 H 0.396877620 0.533849250 0.826099230 H2 H 0.311866510 0.323091840 0.851876620 H3 H 0.402230390 0.560535110 0.650126000 H4 H 0.323557330 0.381013390 0.469830220 H5 H 0.337231820 0.174043900 0.593332740 H6 H 0.522536110 0.352775560 0.667241610 H7 H 0.160576330 0.202105310 0.598779460 H8 H 0.139022550 0.413698660 0.679035120 H9 H 0.487487710 0.118647160 0.576586220 H10 H 0.669116880 0.295231140 0.649559870 H11 H -0.034515140 0.406986820 0.671308630 H12 H -0.014484790 0.198369710 0.592135910 H13 H -0.156533160 0.247732590 0.606790960 H14 H 0.650621850 0.119543820 0.581783420 H15 H 0.413682900 0.612588140 0.337847690 H16 H 0.419584500 0.614666540 0.499800240 H17 H 0.341874300 0.437319400 0.323106280 H18 H 0.389218390 0.490665850 1.141892650 H19 H 0.404364860 0.538842700 0.999836420 H20 H 0.320518340 0.331037510 1.024038190 N1 N 0.616509900 0.157100860 0.595140820 N2 N -0.097138010 0.270442400 0.617233030 N3 N 0.377989870 0.467598680 1.083391690 N4 N 0.399609860 0.575399020 0.372491220 O1 O -0.192526400 0.348052720 0.644072650 O2 O 0.761028520 0.196604700 0.614587340 O3 O 0.349801090 0.390925320 1.179703870 O4 O 0.378697150 0.534965390 0.229820150 #END data_SH1_01177 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.4766 _cell_length_b 10.6068 _cell_length_c 24.1089 _cell_angle_alpha 90.0 _cell_angle_beta 80.1975 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.725584560 0.448567920 0.066168870 C2 C 0.719347130 0.413202050 0.128533360 C3 C 0.654558750 0.447155740 0.158594430 C4 C 0.638426100 0.423846950 0.214989960 C5 C 0.685877360 0.365907800 0.243918270 C6 C 0.751181600 0.331469000 0.213939340 C7 C 0.765720980 0.358018820 0.154556980 C8 C 0.657444370 0.506340170 0.063831210 C9 C 0.616651980 0.504179610 0.118974600 C10 C 0.553683300 0.551322590 0.126416610 C11 C 0.528552040 0.602553650 0.079479590 C12 C 0.569322730 0.605045920 0.023855380 C13 C 0.635312300 0.554233220 0.018247340 C14 C 0.783277930 0.538749090 0.045942260 C15 C 0.828135980 0.483503940 -0.000434710 C16 C 0.883205980 0.548286990 -0.024941030 C17 C 0.896071200 0.670554250 -0.004476670 C18 C 0.851141410 0.726759030 0.042182380 C19 C 0.793835020 0.654635370 0.066540330 C20 C 0.742274830 0.335952920 0.026376240 C21 C 0.803029760 0.359322750 -0.012414410 C22 C 0.827081870 0.270668770 -0.051722310 C23 C 0.791885660 0.155149250 -0.054189250 C24 C 0.730704890 0.130971520 -0.015285970 C25 C 0.707459350 0.227398740 0.025321370 C26 C 0.697009460 0.018769430 -0.018031390 C27 C 0.719370850 -0.078292820 -0.058139990 C28 C 0.813956040 0.062151560 -0.093091190 C29 C 0.864060070 0.845234900 0.061675090 C30 C 0.920824760 0.918417020 0.037979320 C31 C 0.951023410 0.740314930 -0.027695320 C32 C 0.796772290 0.275411030 0.242359290 C33 C 0.783207920 0.248262970 0.301434890 C34 C 0.672216090 0.340162720 0.300951670 C35 C 0.544500220 0.654865990 -0.021320430 C36 C 0.478968110 0.705855130 -0.016558970 C37 C 0.465214370 0.651516160 0.084591370 H1 H 0.590103450 0.448443030 0.238534780 H2 H 0.814172670 0.332981010 0.131510430 H3 H 0.522043280 0.550805440 0.167400230 H4 H 0.666432990 0.555301640 -0.022918350 H5 H 0.917674980 0.508886120 -0.059827590 H6 H 0.759778850 0.695036780 0.101375870 H7 H 0.872601010 0.285927570 -0.081335520 H8 H 0.661914770 0.211017730 0.054669030 H9 H 0.987076720 0.705783340 -0.062558790 H10 H 0.830934280 0.887923870 0.096376200 H11 H 0.651429660 -0.000165950 0.010727430 H12 H 0.859029990 0.072199720 -0.123646310 H13 H 0.796377960 -0.113238360 -0.123080290 H14 H 1.002269260 0.905545180 -0.024854430 H15 H 0.396407430 0.734787890 0.043841950 H16 H 0.431471290 0.653495980 0.124429390 H17 H 0.574434630 0.657174480 -0.062895970 H18 H 0.707373070 0.267071590 0.368867910 H19 H 0.624860900 0.362616450 0.326562060 H20 H 0.845513410 0.249403550 0.220443860 N1 N 0.961891700 0.855117130 -0.007596630 N2 N 0.779844920 -0.045632670 -0.094450550 N3 N 0.717805040 0.285584860 0.327085020 N4 N 0.442859930 0.699105640 0.039710430 O1 O 0.693947490 -0.180346990 -0.064461810 O2 O 0.937205370 1.023189560 0.051603930 O3 O 0.819300140 0.199431860 0.330779900 O4 O 0.451927010 0.751975860 -0.053199360 #END data_SH1_01178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.5196 _cell_length_b 8.5531 _cell_length_c 32.8418 _cell_angle_alpha 90.0 _cell_angle_beta 72.6329 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.894355900 0.791236040 0.921799810 C2 C 1.004632280 0.846888720 0.917924540 C3 C 1.027306510 0.824064240 0.957808820 C4 C 1.121846410 0.865967260 0.961397410 C5 C 1.197825570 0.932261460 0.925582200 C6 C 1.175558010 0.955575600 0.885337390 C7 C 1.074810220 0.909474800 0.883209920 C8 C 0.856486580 0.734205130 0.968153160 C9 C 0.936594700 0.755054790 0.988564670 C10 C 0.919055730 0.711687520 1.030152930 C11 C 0.821347390 0.645826970 1.053224280 C12 C 0.740353910 0.624493280 1.032890120 C13 C 0.762709260 0.672084850 0.989025690 C14 C 0.825737870 0.919463420 0.911825170 C15 C 0.786965160 0.871025100 0.877292690 C16 C 0.723955600 0.968266650 0.863222620 C17 C 0.696770710 1.117574310 0.882818610 C18 C 0.735496450 1.167112010 0.917592360 C19 C 0.801624470 1.060367990 0.931227900 C20 C 0.890592080 0.664384830 0.889287610 C21 C 0.826680630 0.714833880 0.863491040 C22 C 0.812744040 0.619092370 0.832366250 C23 C 0.861620920 0.469350150 0.825527940 C24 C 0.926052580 0.417783730 0.851367730 C25 C 0.938257360 0.522998420 0.883744030 C26 C 0.973046720 0.272540370 0.844477540 C27 C 0.961815850 0.166252480 0.812413700 C28 C 0.850210030 0.367755470 0.794479740 C29 C 0.708690330 1.311951260 0.936351420 C30 C 0.642994710 1.419752330 0.923216530 C31 C 0.633277440 1.220630080 0.869871320 C32 C 1.249687940 1.019892290 0.850848690 C33 C 1.350355640 1.066484180 0.852358590 C34 C 1.294735380 0.976785900 0.927421730 C35 C 0.646004880 0.560584350 1.055521800 C36 C 0.622334510 0.512540250 1.099187790 C37 C 0.799390430 0.599897330 1.095364450 H1 H 1.140799680 0.850037870 0.990999800 H2 H 1.056831860 0.925983230 0.853453250 H3 H 0.977942660 0.726118310 1.046216160 H4 H 0.703233100 0.657063120 0.973337940 H5 H 0.693813870 0.934656130 0.837339240 H6 H 0.831244170 1.095326100 0.957115860 H7 H 0.765121610 0.654230700 0.812558110 H8 H 0.986021180 0.486509730 0.903325280 H9 H 0.600963360 1.193358600 0.844225050 H10 H 0.737088570 1.349943840 0.962256410 H11 H 1.021157940 0.233034840 0.863531110 H12 H 0.803650920 0.396578130 0.773784290 H13 H 0.888336450 0.153919540 0.765925420 H14 H 0.562418950 1.435111240 0.879194060 H15 H 0.691377290 0.504961320 1.147150480 H16 H 0.855149450 0.611537200 1.113001070 H17 H 0.585201140 0.544206140 1.040687770 H18 H 1.435500080 1.071147990 0.894862920 H19 H 1.317921220 0.963641800 0.956101960 H20 H 1.233906320 1.037736920 0.820750530 N1 N 0.608967080 1.360361010 0.888884760 N2 N 0.897111250 0.227578520 0.788743860 N3 N 1.364711610 1.038871350 0.893229390 N4 N 0.706795790 0.538257320 1.116289600 O1 O 0.999301020 0.036112550 0.803499110 O2 O 0.614322690 1.549727180 0.937294390 O3 O 1.421487080 1.124056710 0.824166170 O4 O 0.542397960 0.455162830 1.122214500 #END data_SH1_01179 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4983 _cell_length_b 13.0022 _cell_length_c 40.7651 _cell_angle_alpha 90.0 _cell_angle_beta 135.5762 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.905933840 0.202980100 0.863484050 C2 C 1.000760550 0.152419110 0.863112600 C3 C 0.991408520 0.041735230 0.862855170 C4 C 1.067812890 -0.018646640 0.862509610 C5 C 1.156676770 0.028229580 0.862409570 C6 C 1.166618380 0.139580090 0.862665210 C7 C 1.083980350 0.199742930 0.863021260 C8 C 0.841445320 0.109352650 0.863412530 C9 C 0.893848330 0.015363980 0.863035660 C10 C 0.849707880 -0.077599630 0.862911410 C11 C 0.751755120 -0.081212900 0.863150680 C12 C 0.698559350 0.013067810 0.863530810 C13 C 0.748350350 0.109018320 0.863653390 C14 C 0.975107360 0.274575830 0.905497130 C15 C 0.920923190 0.377119060 0.889606600 C16 C 0.968623290 0.453416810 0.921461800 C17 C 1.072027450 0.431185000 0.970398500 C18 C 1.127039120 0.328156030 0.986650840 C19 C 1.073360500 0.250514660 0.951679450 C20 C 0.806432610 0.275579360 0.821908010 C21 C 0.817641000 0.377734690 0.838422050 C22 C 0.737731250 0.454796620 0.807035080 C23 C 0.643397380 0.433753480 0.757966970 C24 C 0.631552380 0.331124380 0.741087330 C25 C 0.718019220 0.252636160 0.775581990 C26 C 0.539873650 0.311572390 0.693490560 C27 C 0.453001530 0.388679260 0.658642670 C28 C 0.560068060 0.508809580 0.724657600 C29 C 1.227159740 0.307443810 1.034124430 C30 C 1.281841790 0.383695460 1.069440630 C31 C 1.124002580 0.505418800 1.004163900 C32 C 1.253011860 0.184195400 0.862570820 C33 C 1.336027950 0.125599220 0.862220240 C34 C 1.236317780 -0.029130980 0.862069540 C35 C 0.603711880 0.008706230 0.863756210 C36 C 0.552967530 -0.086037870 0.863640510 C37 C 0.703535410 -0.173128610 0.863039900 H1 H 1.062647000 -0.101954890 0.862311570 H2 H 1.090058690 0.282899180 0.863212690 H3 H 0.887475160 -0.149300620 0.862628630 H4 H 0.709828940 0.180115220 0.863938010 H5 H 0.929621950 0.531067740 0.910433520 H6 H 1.113175580 0.173237800 0.963147400 H7 H 0.744190580 0.532175510 0.818536150 H8 H 0.710578770 0.175638180 0.763641060 H9 H 1.088949460 0.584146230 0.995214780 H10 H 1.268785550 0.231019370 1.046590090 H11 H 0.530256920 0.235457470 0.680558020 H12 H 0.562116230 0.587319570 0.734087010 H13 H 0.411624830 0.542294040 0.654568460 H14 H 1.258750050 0.537187250 1.074452780 H15 H 0.576620810 -0.241912090 0.863189780 H16 H 0.737591080 -0.247001990 0.862766740 H17 H 0.563471300 0.078421820 0.864039880 H18 H 1.376993240 -0.025596610 0.861735850 H19 H 1.235338220 -0.112473310 0.861860080 H20 H 1.261170470 0.266996280 0.862757390 N1 N 1.221264440 0.482336040 1.049963210 N2 N 0.472257890 0.486845800 0.678721250 N3 N 1.319026310 0.017017470 0.861986200 N4 N 0.611361460 -0.174239710 0.863266160 O1 O 0.368852030 0.380429920 0.615992920 O2 O 1.369686390 0.374411790 1.112035610 O3 O 1.415440070 0.156326350 0.862104000 O4 O 0.469887670 -0.099228830 0.863818120 #END data_SH1_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 15.786 _cell_length_b 30.9779 _cell_length_c 13.3149 _cell_angle_alpha 90.0 _cell_angle_beta 51.7679 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730563350 0.589316760 0.621292670 C2 C 0.748297160 0.562259610 0.513239970 C3 C 0.853452900 0.571004640 0.394008190 C4 C 0.885895370 0.550240690 0.284891290 C5 C 0.815396670 0.519944150 0.289481740 C6 C 0.709445110 0.510976770 0.409142140 C7 C 0.679112630 0.533699080 0.521381030 C8 C 0.836814200 0.614444140 0.551029250 C9 C 0.907657860 0.602956780 0.417149080 C10 C 1.007073900 0.621670340 0.336626720 C11 C 1.040365560 0.652549830 0.385535200 C12 C 0.969494260 0.664270880 0.520172260 C13 C 0.865588330 0.643636620 0.600996170 C14 C 0.630966450 0.618559030 0.688374590 C15 C 0.557522320 0.608946980 0.823479840 C16 C 0.463133570 0.631361980 0.901589590 C17 C 0.437668500 0.664243940 0.848958610 C18 C 0.511201830 0.674097510 0.713069880 C19 C 0.609574510 0.649554850 0.634890300 C20 C 0.706168080 0.561992960 0.732525120 C21 C 0.603568880 0.574308510 0.850514260 C22 C 0.566069830 0.553924190 0.962029480 C23 C 0.628756410 0.520475930 0.961162610 C24 C 0.732095100 0.507908320 0.842775810 C25 C 0.767993280 0.530384540 0.727907210 C26 C 0.792160830 0.475468790 0.842993170 C27 C 0.757765740 0.452735590 0.956328640 C28 C 0.594719630 0.498761510 1.071170030 C29 C 0.485767490 0.706008100 0.663074710 C30 C 0.388269840 0.730766130 0.739352420 C31 C 0.343317180 0.687935250 0.923543790 C32 C 0.641789900 0.481579680 0.412532500 C33 C 0.670558150 0.458659800 0.301849800 C34 C 0.844055320 0.498015300 0.182010860 C35 C 1.002529180 0.694211430 0.566558970 C36 C 1.105611220 0.715082840 0.487606080 C37 C 1.140060350 0.672487040 0.308395580 H1 H 0.964469880 0.556236570 0.194136760 H2 H 0.600400720 0.527420240 0.611469300 H3 H 1.061794140 0.613598070 0.235687900 H4 H 0.811656600 0.651978830 0.701665240 H5 H 0.406602200 0.624761960 1.003379840 H6 H 0.665382560 0.656454020 0.533332860 H7 H 0.489271610 0.562570610 1.051919060 H8 H 0.844869020 0.521448460 0.638721630 H9 H 0.283973910 0.682757370 1.025604490 H10 H 0.539941750 0.713596960 0.562068930 H11 H 0.869177930 0.465867380 0.755402850 H12 H 0.518834360 0.506015780 1.163518840 H13 H 0.629779620 0.451681400 1.148578260 H14 H 0.252137390 0.735877220 0.926814360 H15 H 1.242438750 0.715867890 0.299785400 H16 H 1.197921620 0.665699210 0.207027590 H17 H 0.950400280 0.703162480 0.666605530 H18 H 0.797768600 0.453772900 0.109920540 H19 H 0.921381430 0.502700410 0.088953970 H20 H 0.562769960 0.474669440 0.501097590 N1 N 0.321437500 0.718685200 0.871471650 N2 N 0.655341610 0.467418590 1.067548640 N3 N 0.776110590 0.469689330 0.189114110 N4 N 1.169273790 0.701418380 0.356986310 O1 O 0.803640290 0.423769870 0.967998150 O2 O 0.357469960 0.759494130 0.705996260 O3 O 0.617874680 0.432174130 0.293417460 O4 O 1.143206770 0.741806160 0.517717630 #END data_SH1_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.7835 _cell_length_b 11.739 _cell_length_c 13.2627 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051685160 0.046917920 0.715224040 C2 C 0.081579180 0.104520980 0.625023810 C3 C 0.042466990 0.186514980 0.579346130 C4 C 0.060406730 0.247808730 0.497402000 C5 C 0.117878550 0.230326740 0.457345670 C6 C 0.157486100 0.147951550 0.502925130 C7 C 0.136480510 0.085567000 0.589126720 C8 C -0.008669300 0.104770990 0.716169990 C9 C -0.012793720 0.186673780 0.635161820 C10 C -0.063130620 0.248165580 0.622184180 C11 C -0.111465230 0.230994800 0.689011780 C12 C -0.107632230 0.148708440 0.770712440 C13 C -0.053645530 0.086090320 0.781146490 C14 C 0.048241250 -0.083089150 0.705420260 C15 C 0.077130600 -0.137006320 0.789843270 C16 C 0.079208750 -0.253084990 0.796109940 C17 C 0.052716390 -0.320512270 0.718919610 C18 C 0.023559680 -0.266839290 0.633730320 C19 C 0.022585830 -0.144270640 0.630654090 C20 C 0.085604940 0.061478630 0.814277170 C21 C 0.100011630 -0.048482580 0.856498410 C22 C 0.130363320 -0.055186020 0.945122070 C23 C 0.147694730 0.046882640 0.995549370 C24 C 0.133348650 0.157856010 0.953508050 C25 C 0.101305440 0.160286510 0.859982330 C26 C 0.150349350 0.256182400 1.002950220 C27 C 0.182259370 0.255466340 1.096067580 C28 C 0.178483980 0.045121760 1.085398450 C29 C -0.001962060 -0.332931920 0.559385180 C30 C -0.001433370 -0.454993410 0.561143900 C31 C 0.053496390 -0.438275520 0.721442270 C32 C 0.213053320 0.131670190 0.463531070 C33 C 0.234727450 0.192938880 0.377804390 C34 C 0.138314140 0.289975340 0.374563170 C35 C -0.154698520 0.132744800 0.835013890 C36 C -0.208769450 0.194251690 0.825816200 C37 C -0.163441030 0.290862170 0.679382650 H1 H 0.031870210 0.309902710 0.461711420 H2 H 0.165414720 0.023782020 0.624106760 H3 H -0.067340510 0.310199440 0.561931260 H4 H -0.049990030 0.024357930 0.841642180 H5 H 0.100640840 -0.295660360 0.858735030 H6 H 0.001042030 -0.102755680 0.567686680 H7 H 0.141723840 -0.136725080 0.978407740 H8 H 0.090215590 0.242285160 0.827512000 H9 H 0.074229130 -0.485324610 0.782052010 H10 H -0.023775390 -0.293833090 0.495667680 H11 H 0.139894390 0.339205790 0.972304600 H12 H 0.191009950 -0.033712500 1.122064980 H13 H 0.216782670 0.140389320 1.196968620 H14 H 0.028999900 -0.585784850 0.650240600 H15 H -0.246112000 0.317195940 0.735726200 H16 H -0.170126820 0.353776020 0.620702260 H17 H -0.152300820 0.071713810 0.896060490 H18 H 0.207192830 0.315859300 0.277809190 H19 H 0.111785430 0.352947580 0.335927480 H20 H 0.242877070 0.070574610 0.496888130 N1 N 0.028215670 -0.499570590 0.647786780 N2 N 0.194233920 0.142478910 1.131188220 N3 N 0.192587940 0.271787600 0.338470380 N4 N -0.208201780 0.272979470 0.743347100 O1 O 0.199468230 0.336201130 1.146140400 O2 O -0.022341990 -0.521685830 0.500213620 O3 O 0.282594120 0.185774450 0.336741870 O4 O -0.252931570 0.187362690 0.877719300 #END data_SH1_01182 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 24.1982 _cell_length_b 12.3181 _cell_length_c 13.2599 _cell_angle_alpha 90.0 _cell_angle_beta 85.5692 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707336900 0.320021110 0.593751940 C2 C 0.719775940 0.441793130 0.600328560 C3 C 0.699391920 0.498353760 0.515244430 C4 C 0.706163210 0.608105150 0.506196790 C5 C 0.733436020 0.666324150 0.581147940 C6 C 0.754058680 0.609943620 0.666993110 C7 C 0.745879990 0.494298690 0.673032300 C8 C 0.677676970 0.313091430 0.495831870 C9 C 0.673610030 0.419546820 0.451261080 C10 C 0.648524750 0.431927300 0.363161310 C11 C 0.626425820 0.339249410 0.315610670 C12 C 0.630367410 0.231852350 0.360030140 C13 C 0.657190690 0.223159520 0.452890850 C14 C 0.759388040 0.248829390 0.592343750 C15 C 0.754779840 0.172703170 0.675463060 C16 C 0.796808950 0.101233180 0.688424510 C17 C 0.845149950 0.102282210 0.619485370 C18 C 0.850076740 0.178665450 0.535648700 C19 C 0.804650490 0.252271550 0.525323420 C20 C 0.672506500 0.276390210 0.686525110 C21 C 0.701580130 0.189582130 0.733135920 C22 C 0.677878380 0.138967780 0.817360150 C23 C 0.624362100 0.172348910 0.858865590 C24 C 0.594852360 0.259655550 0.812361040 C25 C 0.621619480 0.310335850 0.723743940 C26 C 0.543043590 0.291363790 0.853175570 C27 C 0.515749910 0.241909200 0.941311480 C28 C 0.598430860 0.124001660 0.943972670 C29 C 0.897070290 0.178996610 0.469312160 C30 C 0.942695550 0.106386150 0.478369770 C31 C 0.888922480 0.031785030 0.628984770 C32 C 0.780417850 0.667099860 0.739150720 C33 C 0.788940450 0.782176480 0.734423480 C34 C 0.741421750 0.777403810 0.575777510 C35 C 0.608823710 0.142633410 0.313365440 C36 C 0.581991810 0.149685030 0.220945390 C37 C 0.600618970 0.347058810 0.226404440 H1 H 0.691232230 0.652488620 0.443014520 H2 H 0.760983750 0.450897440 0.736529930 H3 H 0.644936740 0.511002070 0.328148390 H4 H 0.660513980 0.143709480 0.487114000 H5 H 0.794366230 0.043250050 0.750244260 H6 H 0.807596230 0.309816290 0.463253840 H7 H 0.698851830 0.073555960 0.853793950 H8 H 0.600229830 0.375582220 0.688039500 H9 H 0.888766900 -0.027768150 0.689159500 H10 H 0.901150120 0.235510060 0.406662060 H11 H 0.520727500 0.356257050 0.819149340 H12 H 0.617381590 0.058401490 0.983449230 H13 H 0.529388660 0.121204030 1.043762260 H14 H 0.965765110 -0.017355310 0.570549740 H15 H 0.561371170 0.264972310 0.117996470 H16 H 0.595859890 0.423815510 0.188092330 H17 H 0.611539810 0.062342150 0.345795690 H18 H 0.772893630 0.911452420 0.642830830 H19 H 0.727403590 0.825861550 0.514491310 H20 H 0.795920170 0.625920050 0.803340090 N1 N 0.933898370 0.034571710 0.563012880 N2 N 0.548069900 0.157064970 0.981392880 N3 N 0.767224690 0.830089110 0.647369110 N4 N 0.580200080 0.258502380 0.183339600 O1 O 0.470405390 0.262955940 0.983792470 O2 O 0.985946840 0.099311890 0.424786200 O3 O 0.811464530 0.840817320 0.793250730 O4 O 0.561571450 0.077081160 0.173222050 #END data_SH1_01183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.2314 _cell_length_b 11.3189 _cell_length_c 23.8417 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615004510 0.600275170 0.456238300 C2 C 0.614088690 0.632242040 0.393741400 C3 C 0.649509610 0.621111250 0.369554820 C4 C 0.654773450 0.645518950 0.314050070 C5 C 0.625128990 0.681990810 0.280226000 C6 C 0.589401760 0.693384740 0.304278790 C7 C 0.585277830 0.666623170 0.362955860 C8 C 0.654728360 0.569708330 0.465153600 C9 C 0.674394210 0.582812220 0.413281860 C10 C 0.710403740 0.559895190 0.411804340 C11 C 0.728404800 0.523018950 0.461706450 C12 C 0.708786740 0.509639580 0.514067030 C13 C 0.670892580 0.534883870 0.513401550 C14 C 0.601704260 0.700184780 0.494407320 C15 C 0.571780760 0.660199890 0.528000880 C16 C 0.555758710 0.735584160 0.565092830 C17 C 0.568750180 0.853747350 0.570414670 C18 C 0.598857500 0.894608860 0.536744700 C19 C 0.614794720 0.811750570 0.498286520 C20 C 0.589490080 0.498960190 0.471639370 C21 C 0.564300660 0.536984320 0.514057860 C22 C 0.539034900 0.460128210 0.533921760 C23 C 0.537697550 0.342374480 0.512538700 C24 C 0.562962850 0.303477500 0.469844590 C25 C 0.589059700 0.387832950 0.450319830 C26 C 0.561431520 0.189244830 0.449415060 C27 C 0.535655330 0.104065540 0.468326090 C28 C 0.512694390 0.260932910 0.531116350 C29 C 0.611231240 1.009221990 0.542227860 C30 C 0.595716660 1.092936920 0.580262410 C31 C 0.553561180 0.933756790 0.607281360 C32 C 0.560876530 0.728785340 0.271150690 C33 C 0.564457920 0.755800390 0.212691650 C34 C 0.628914620 0.707827130 0.223841740 C35 C 0.726478670 0.473866130 0.562155330 C36 C 0.764169470 0.448350900 0.563634110 C37 C 0.764798190 0.498649630 0.462622190 H1 H 0.681110780 0.637842340 0.294873860 H2 H 0.558827630 0.674624060 0.381613390 H3 H 0.725786900 0.569064170 0.373378800 H4 H 0.655824760 0.525393630 0.552062020 H5 H 0.533241900 0.707726060 0.590807370 H6 H 0.637272010 0.840663890 0.472827900 H7 H 0.519810830 0.486504510 0.565773120 H8 H 0.608120300 0.360386740 0.418494190 H9 H 0.531052750 0.910881710 0.633975090 H10 H 0.633623920 1.040516540 0.517369400 H11 H 0.580110090 0.159401670 0.417635400 H12 H 0.492867870 0.282306530 0.562809010 H13 H 0.493642400 0.091671340 0.524097060 H14 H 0.555044350 1.102396380 0.638530710 H15 H 0.807702420 0.446453450 0.510463230 H16 H 0.781487950 0.506290330 0.425560960 H17 H 0.712128430 0.463634820 0.601343460 H18 H 0.603574690 0.760696330 0.151758980 H19 H 0.654539830 0.701712360 0.202482400 H20 H 0.534176670 0.737541770 0.288636760 N1 N 0.566334430 1.044381050 0.611421100 N2 N 0.512050500 0.150738240 0.510252290 N3 N 0.600555700 0.741951960 0.193025990 N4 N 0.781035790 0.464099050 0.510174660 O1 O 0.531782510 0.001550400 0.453452650 O2 O 0.604306980 1.195623090 0.588616120 O3 O 0.541376990 0.787625590 0.179538150 O4 O 0.782530480 0.416376070 0.603302720 #END data_SH1_01184 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.2661 _cell_length_b 9.0171 _cell_length_c 22.5339 _cell_angle_alpha 90.0 _cell_angle_beta 91.1962 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219500490 0.333665440 0.915436040 C2 C 0.247280010 0.454463970 0.958810780 C3 C 0.238736800 0.405272230 1.019343950 C4 C 0.260126010 0.496265850 1.065297370 C5 C 0.290869740 0.639831670 1.053128620 C6 C 0.299639180 0.690093980 0.992316110 C7 C 0.276256720 0.590025950 0.945497960 C8 C 0.194182910 0.210256190 0.957664070 C9 C 0.206228550 0.255732060 1.018641930 C10 C 0.187454600 0.161958400 1.063727140 C11 C 0.155962840 0.019185230 1.050211410 C12 C 0.143677370 -0.027343400 0.988943990 C13 C 0.164396440 0.075553240 0.943080050 C14 C 0.154513270 0.385781920 0.872936010 C15 C 0.177504950 0.368012500 0.812064090 C16 C 0.127963630 0.407872190 0.766774240 C17 C 0.053560230 0.466990990 0.779971830 C18 C 0.030020370 0.485183380 0.841131080 C19 C 0.084336360 0.441531540 0.887220010 C20 C 0.282042180 0.284186900 0.872333160 C21 C 0.255596470 0.305807390 0.811694830 C22 C 0.302543830 0.268813260 0.765947170 C23 C 0.377671790 0.208857810 0.778435330 C24 C 0.404680430 0.186782620 0.839354520 C25 C 0.353004360 0.227512580 0.885946870 C26 C 0.477548980 0.128655720 0.850959560 C27 C 0.529783440 0.087487150 0.805188440 C28 C 0.427583530 0.169527110 0.733881540 C29 C -0.042171200 0.542537170 0.853425480 C30 C -0.096993770 0.586599000 0.808162820 C31 C 0.001123060 0.509111850 0.735904060 C32 C 0.329468770 0.829351090 0.981020620 C33 C 0.353045410 0.930466470 1.027020170 C34 C 0.313432050 0.736467930 1.097900750 C35 C 0.113149540 -0.165861510 0.976341510 C36 C 0.092183230 -0.269749950 1.021377800 C37 C 0.135936510 -0.080148820 1.094062150 H1 H 0.254293490 0.461947850 1.111155770 H2 H 0.282381680 0.625620630 0.899870720 H3 H 0.195939500 0.193457970 1.109894990 H4 H 0.155637000 0.042766250 0.897130570 H5 H 0.143842340 0.395644370 0.720679740 H6 H 0.067784880 0.454311700 0.933093840 H7 H 0.284049850 0.283965360 0.720015820 H8 H 0.372160960 0.211813750 0.931650140 H9 H 0.013813300 0.499414290 0.689169250 H10 H -0.060260380 0.556520300 0.898790900 H11 H 0.498211870 0.111783500 0.896140590 H12 H 0.412239270 0.182189940 0.687279880 H13 H 0.534130600 0.084896110 0.714005830 H14 H -0.106525950 0.594974390 0.717045550 H15 H 0.091911300 -0.285799430 1.112466040 H16 H 0.143113700 -0.054724800 1.140856540 H17 H 0.103775140 -0.201575990 0.930893810 H18 H 0.358545500 0.940955180 1.118234160 H19 H 0.308937530 0.708192260 1.144442650 H20 H 0.336238030 0.867836450 0.935922110 N1 N -0.068483880 0.564399200 0.749605990 N2 N 0.497948460 0.113383850 0.746918560 N3 N 0.342165410 0.870895590 1.085162310 N4 N 0.106427680 -0.213753270 1.080062750 O1 O 0.594966150 0.035547230 0.810084870 O2 O -0.161873240 0.638231760 0.813676750 O3 O 0.379955760 1.055162010 1.022400080 O4 O 0.064964170 -0.394108970 1.015587970 #END data_SH1_01185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8071 _cell_length_b 17.3298 _cell_length_c 35.5561 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111217470 0.914889670 0.874097670 C2 C 0.172308570 0.932729150 0.906461290 C3 C 0.258868140 0.926742730 0.893738470 C4 C 0.323812330 0.940391270 0.918194000 C5 C 0.305612670 0.960536670 0.956284440 C6 C 0.218648560 0.966673810 0.969290450 C7 C 0.152526240 0.951732960 0.942418320 C8 C 0.172134160 0.898076930 0.841539470 C9 C 0.258761560 0.905529100 0.853984090 C10 C 0.323572800 0.892969740 0.829320550 C11 C 0.305164990 0.872506400 0.791290200 C12 C 0.218131220 0.864899370 0.778563980 C13 C 0.152155750 0.878730580 0.805647410 C14 C 0.050950260 0.847785480 0.882642100 C15 C -0.035928750 0.872888900 0.879526010 C16 C -0.100247160 0.821963980 0.886027960 C17 C -0.081076380 0.744026660 0.895885340 C18 C 0.006214890 0.718346390 0.899071530 C19 C 0.071649240 0.774242040 0.891943090 C20 C 0.049476490 0.980981410 0.865755760 C21 C -0.036831380 0.954450170 0.869187260 C22 C -0.102267310 1.004300680 0.862916270 C23 C -0.084828410 1.082535980 0.852986180 C24 C 0.001877090 1.109650370 0.849479540 C25 C 0.068539950 1.054847970 0.856371650 C26 C 0.018067950 1.185540380 0.839852730 C27 C -0.047427060 1.240910210 0.832891090 C28 C -0.148577030 1.135458360 0.846333100 C29 C 0.024087630 0.642735990 0.908632210 C30 C -0.040166560 0.586295480 0.915832180 C31 C -0.143638700 0.690058060 0.902763370 C32 C 0.201719190 0.986213570 1.006240030 C33 C 0.266668700 1.001285250 1.033385490 C34 C 0.368839740 0.974955290 0.982232240 C35 C 0.200999380 0.845061440 0.741670510 C36 C 0.265801310 0.831073630 0.714318440 C37 C 0.368250230 0.859137700 0.765141330 H1 H 0.389370070 0.936273310 0.909339190 H2 H 0.087290210 0.956042550 0.951614310 H3 H 0.389178070 0.898197930 0.837963590 H4 H 0.086869400 0.873320830 0.796663240 H5 H -0.166027850 0.839373290 0.883873060 H6 H 0.137118560 0.756133030 0.894190420 H7 H -0.167649820 0.985810080 0.865312020 H8 H 0.133594230 1.074036200 0.853882650 H9 H -0.210316660 0.704150120 0.901025950 H10 H 0.088839760 0.623032120 0.911075840 H11 H 0.082370480 1.206309480 0.837169190 H12 H -0.214930230 1.120268160 0.848314540 H13 H -0.177421980 1.247082180 0.832220890 H14 H -0.170001090 0.577977900 0.916977060 H15 H 0.395706800 0.830275790 0.710583010 H16 H 0.434784770 0.863504690 0.772172370 H17 H 0.136445570 0.839248000 0.731911320 H18 H 0.396594740 1.004254980 1.036705290 H19 H 0.435335400 0.971706440 0.974987670 H20 H 0.137219420 0.990939340 1.016207330 N1 N -0.123772090 0.617121280 0.911984840 N2 N -0.130332920 1.208707880 0.837039950 N3 N 0.349882870 0.993790610 1.017889920 N4 N 0.349098260 0.839974720 0.729545930 O1 O -0.040761780 1.308893610 0.824274870 O2 O -0.031994250 0.518439960 0.924427590 O3 O 0.259339400 1.018876910 1.066503820 O4 O 0.258293580 0.813346560 0.681227910 #END data_SH1_01186 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 22.212 _cell_length_b 14.0242 _cell_length_c 23.0201 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.945926600 0.749680770 0.666949050 C2 C 0.906584070 0.831880830 0.644812130 C3 C 0.871061920 0.801129740 0.595684030 C4 C 0.832676350 0.863509910 0.569131070 C5 C 0.827927820 0.958982040 0.590192480 C6 C 0.863536730 0.990439000 0.639619630 C7 C 0.903294800 0.921968450 0.666060000 C8 C 0.929077610 0.668716910 0.625216410 C9 C 0.884832350 0.701217370 0.583687230 C10 C 0.863459830 0.640149220 0.542313480 C11 C 0.885074070 0.544310900 0.540410950 C12 C 0.929604390 0.511097020 0.582066880 C13 C 0.950683660 0.578230700 0.624779040 C14 C 1.013378180 0.773057560 0.666824140 C15 C 1.037991670 0.762929420 0.724592350 C16 C 1.097644910 0.780445160 0.734299760 C17 C 1.135366790 0.808720290 0.687118900 C18 C 1.110909390 0.819054420 0.628858750 C19 C 1.047784900 0.799774800 0.620927020 C20 C 0.934657970 0.725087370 0.730950950 C21 C 0.989788150 0.733558990 0.763859950 C22 C 0.989883070 0.714788750 0.822086870 C23 C 0.935306770 0.686848620 0.850097480 C24 C 0.879647880 0.678169790 0.817256030 C25 C 0.881945780 0.698723510 0.756026480 C26 C 0.827037870 0.651070910 0.844809760 C27 C 0.823869700 0.630335930 0.905693310 C28 C 0.932801850 0.667015650 0.908895730 C29 C 1.147835690 0.846468800 0.583469210 C30 C 1.210747270 0.865967860 0.590519410 C31 C 1.196034460 0.827332410 0.694451980 C32 C 0.858601420 1.083062250 0.659666630 C33 C 0.819292290 1.152203310 0.633920500 C34 C 0.789825120 1.025088740 0.564985040 C35 C 0.950233700 0.418133700 0.579845050 C36 C 0.929789710 0.350308380 0.537664070 C37 C 0.865010560 0.479485500 0.499489220 H1 H 0.805503790 0.842182990 0.532159270 H2 H 0.930197300 0.944157120 0.702970160 H3 H 0.830220570 0.662798310 0.510626080 H4 H 0.983895100 0.554728910 0.656195040 H5 H 1.117233420 0.773356610 0.777279280 H6 H 1.028755180 0.807120160 0.577779140 H7 H 1.030688400 0.720627750 0.847781930 H8 H 0.840874280 0.692616450 0.730836120 H9 H 1.218009070 0.821417210 0.736326910 H10 H 1.130083460 0.854362950 0.539940800 H11 H 0.785366410 0.644398750 0.820768090 H12 H 0.972082060 0.671662870 0.936672710 H13 H 0.879407790 0.626513770 0.977201780 H14 H 1.274849360 0.867308630 0.655050890 H15 H 0.871183650 0.342757700 0.468586450 H16 H 0.831904970 0.498096790 0.466822430 H17 H 0.983373030 0.392694340 0.610644410 H18 H 0.758239980 1.162384040 0.566972450 H19 H 0.761663570 1.007821880 0.528011470 H20 H 0.884899530 1.107199890 0.696424500 N1 N 1.230458840 0.853812580 0.649282330 N2 N 0.880830380 0.640894330 0.934110570 N3 N 0.786268380 1.114436350 0.585702540 N4 N 0.886122710 0.389755880 0.498717940 O1 O 0.780311650 0.605965990 0.934511370 O2 O 1.247469880 0.890495240 0.553935640 O3 O 0.811248310 1.235333300 0.647788590 O4 O 0.944673200 0.267038970 0.531558090 #END data_SH1_01187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1841 _cell_length_b 14.1376 _cell_length_c 24.7263 _cell_angle_alpha 90.0 _cell_angle_beta 116.2757 _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 0.620019450 0.356765340 0.722609210 C2 C 0.498552450 0.379960000 0.724239430 C3 C 0.397243200 0.340803730 0.671982150 C4 C 0.280139930 0.353234290 0.664444220 C5 C 0.258639470 0.405021530 0.708414810 C6 C 0.360151600 0.444632990 0.761126350 C7 C 0.481763230 0.429544160 0.766967190 C8 C 0.577250460 0.300189900 0.663843800 C9 C 0.445432750 0.291952440 0.635001880 C10 C 0.387872280 0.244021900 0.581774420 C11 C 0.458648990 0.202261680 0.554943130 C12 C 0.591354850 0.210264010 0.583712040 C13 C 0.647560610 0.261493590 0.639732830 C14 C 0.694763250 0.444864890 0.724105460 C15 C 0.814161220 0.440893410 0.775173120 C16 C 0.895903010 0.512680610 0.785078450 C17 C 0.862635080 0.591380940 0.744745780 C18 C 0.742629920 0.595858810 0.693250270 C19 C 0.659855930 0.518439350 0.684816550 C20 C 0.709502060 0.302047830 0.778260580 C21 C 0.823184930 0.353443230 0.808335540 C22 C 0.916077590 0.317181740 0.859217700 C23 C 0.900082270 0.228449650 0.882391830 C24 C 0.785920800 0.176320400 0.852362690 C25 C 0.690908580 0.217571160 0.798910260 C26 C 0.771375680 0.090448940 0.875187720 C27 C 0.864865700 0.048284270 0.928319070 C28 C 0.990986640 0.188452990 0.933716600 C29 C 0.711335940 0.672396750 0.654462210 C30 C 0.792464570 0.750095010 0.662122650 C31 C 0.941730600 0.665961040 0.752595230 C32 C 0.338317980 0.494679900 0.803437090 C33 C 0.217957230 0.510426960 0.798396300 C34 C 0.142047930 0.419762210 0.703063440 C35 C 0.659037120 0.169549080 0.557347470 C36 C 0.604738130 0.118310050 0.501623110 C37 C 0.405210350 0.152974410 0.501137470 H1 H 0.202467240 0.324539550 0.625593210 H2 H 0.558589520 0.458565320 0.805989020 H3 H 0.288987710 0.236821100 0.559204350 H4 H 0.746427660 0.268190470 0.661835070 H5 H 0.986150310 0.511394670 0.823104440 H6 H 0.569956820 0.520565940 0.646658990 H7 H 1.002351900 0.354387470 0.882646500 H8 H 0.605149030 0.179693800 0.775912950 H9 H 1.032873040 0.668473030 0.789710610 H10 H 0.622257530 0.676417190 0.615998570 H11 H 0.686773580 0.051080040 0.853183150 H12 H 1.078880140 0.222373160 0.958930340 H13 H 1.040497460 0.076112090 0.992140170 H14 H 0.966518690 0.793422000 0.720037820 H15 H 0.434135520 0.078437510 0.437498980 H16 H 0.307021840 0.143547450 0.476627370 H17 H 0.757853170 0.175091390 0.578387330 H18 H 0.038800050 0.479221270 0.740835650 H19 H 0.061164780 0.392791510 0.665275080 H20 H 0.413219710 0.524451370 0.842832620 N1 N 0.908006120 0.739098290 0.713940370 N2 N 0.973423180 0.104877260 0.954513370 N3 N 0.124508640 0.468768210 0.745119060 N4 N 0.474046960 0.114403370 0.476925510 O1 O 0.862389990 -0.026561050 0.952465690 O2 O 0.774963720 0.820883040 0.631031110 O3 O 0.187812300 0.553149170 0.832660520 O4 O 0.654851010 0.079663280 0.474304590 #END data_SH1_01188 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6069 _cell_length_b 13.4821 _cell_length_c 25.6188 _cell_angle_alpha 90.0 _cell_angle_beta 59.8749 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578995160 0.589338580 0.343208080 C2 C 0.611135740 0.577091380 0.277344730 C3 C 0.688900820 0.657537090 0.241025980 C4 C 0.728534480 0.661133350 0.180691810 C5 C 0.692684250 0.585104330 0.153869230 C6 C 0.614436660 0.503906280 0.190139100 C7 C 0.575179150 0.503531670 0.253485470 C8 C 0.646705300 0.685362820 0.340618620 C9 C 0.710688120 0.723831820 0.279769720 C10 C 0.777243880 0.809336160 0.267305850 C11 C 0.783120920 0.860234900 0.314668360 C12 C 0.718959840 0.821958780 0.376020120 C13 C 0.650110580 0.731625570 0.386786550 C14 C 0.440562510 0.594452730 0.387642520 C15 C 0.404002100 0.516732280 0.432247140 C16 C 0.283939000 0.507735260 0.476362190 C17 C 0.195151420 0.575449600 0.478078190 C18 C 0.231276090 0.653861740 0.433337190 C19 C 0.358885470 0.660155430 0.387800900 C20 C 0.617584270 0.500425320 0.367216340 C21 C 0.512397850 0.459153600 0.419738260 C22 C 0.526262810 0.379010290 0.448397690 C23 C 0.645016600 0.336460150 0.426156300 C24 C 0.751305380 0.377601250 0.373319580 C25 C 0.731812430 0.462059360 0.344768530 C26 C 0.865907690 0.335818050 0.352146520 C27 C 0.887098850 0.251768800 0.379950860 C28 C 0.664343710 0.255330320 0.453374330 C29 C 0.144556940 0.719055170 0.435410430 C30 C 0.017167450 0.713955500 0.480370560 C31 C 0.072443860 0.569804790 0.521703320 C32 C 0.580242380 0.430658090 0.163714270 C33 C 0.618385750 0.429777760 0.100762850 C34 C 0.730080830 0.585043600 0.093051730 C35 C 0.725262690 0.871826380 0.421556650 C36 C 0.793297550 0.961807410 0.411712500 C37 C 0.849081950 0.947039020 0.304621070 H1 H 0.787000770 0.720757340 0.152425200 H2 H 0.516795980 0.443552540 0.281237340 H3 H 0.826131680 0.839773340 0.221983490 H4 H 0.601668250 0.701978160 0.432262070 H5 H 0.254117150 0.450002420 0.510388070 H6 H 0.387515630 0.718156900 0.354057980 H7 H 0.448730360 0.346621880 0.487929010 H8 H 0.810019230 0.493739370 0.305313770 H9 H 0.037463650 0.513771240 0.556763660 H10 H 0.170481820 0.777681240 0.402328600 H11 H 0.945616360 0.365866910 0.312855720 H12 H 0.590439340 0.219960720 0.492919370 H13 H 0.790381240 0.157380760 0.451689320 H14 H -0.098781250 0.629822730 0.554349200 H15 H 0.901543170 1.056904770 0.342264080 H16 H 0.899604970 0.980811180 0.260347060 H17 H 0.677849340 0.843971280 0.467373380 H18 H 0.722769390 0.513108540 0.024436930 H19 H 0.788429330 0.642619880 0.062690250 H20 H 0.522034070 0.369896770 0.190301960 N1 N -0.009089720 0.634511130 0.522233340 N2 N 0.777070420 0.216812840 0.431473340 N3 N 0.694944290 0.512562210 0.069023710 N4 N 0.853020300 0.993356950 0.350030760 O1 O 0.983430250 0.208906010 0.365368260 O2 O -0.067020680 0.767000540 0.486625320 O3 O 0.594156450 0.369485750 0.072663120 O4 O 0.805366820 1.011915480 0.448135940 #END data_SH1_01189 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.1838 _cell_length_b 20.1988 _cell_length_c 22.9795 _cell_angle_alpha 90.0 _cell_angle_beta 58.0954 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272432170 0.723900610 0.770328650 C2 C 0.306106460 0.732409090 0.818591130 C3 C 0.355083930 0.793097750 0.803119790 C4 C 0.391102500 0.810401000 0.840179510 C5 C 0.380053060 0.768233840 0.894118510 C6 C 0.330838820 0.707076870 0.909984870 C7 C 0.294202010 0.691100320 0.869434600 C8 C 0.307411870 0.786206660 0.725649660 C9 C 0.355878540 0.826042090 0.746211720 C10 C 0.392875550 0.884050420 0.712959960 C11 C 0.383335630 0.904965390 0.657940340 C12 C 0.334647120 0.865128170 0.636961720 C13 C 0.296950800 0.804433830 0.673634240 C14 C 0.302642990 0.659417650 0.728884920 C15 C 0.228891570 0.620414560 0.741747100 C16 C 0.241215250 0.560755140 0.709851280 C17 C 0.327191410 0.537302870 0.663868660 C18 C 0.401732260 0.576290990 0.650669910 C19 C 0.385261610 0.638791390 0.685558970 C20 C 0.173557890 0.717565360 0.808207500 C21 C 0.149848090 0.656019210 0.790321040 C22 C 0.064506650 0.640349460 0.818443600 C23 C -0.000866650 0.685061490 0.865479180 C24 C 0.022508200 0.747096230 0.883721750 C25 C 0.113314980 0.761286190 0.852672400 C26 C -0.041316960 0.790044440 0.929335110 C27 C -0.132002040 0.776776270 0.960754120 C28 C -0.088198810 0.671717180 0.895481680 C29 C 0.484725980 0.553123190 0.606039610 C30 C 0.502396290 0.491058970 0.570857850 C31 C 0.343443920 0.477316830 0.630192940 C32 C 0.320536480 0.666589770 0.962324750 C33 C 0.356511290 0.681658930 1.003226100 C34 C 0.415082680 0.783300520 0.933252450 C35 C 0.325794420 0.885840350 0.583614900 C36 C 0.362838370 0.946077380 0.546518990 C37 C 0.419394140 0.963207140 0.622507270 H1 H 0.428180570 0.855716090 0.829579430 H2 H 0.257291640 0.645690350 0.880538050 H3 H 0.429596090 0.914868280 0.727414460 H4 H 0.260419270 0.774083090 0.658699710 H5 H 0.186913430 0.530514230 0.718639900 H6 H 0.440061030 0.668539260 0.676349590 H7 H 0.044996990 0.594437400 0.805851940 H8 H 0.131963290 0.807322950 0.865666520 H9 H 0.291822200 0.445092700 0.636979560 H10 H 0.540648690 0.581757330 0.595855980 H11 H -0.024617290 0.836342420 0.943258530 H12 H -0.111438590 0.626703600 0.884836550 H13 H -0.212126040 0.704500610 0.961310610 H14 H 0.436304600 0.412479690 0.562762520 H15 H 0.436019840 1.024402530 0.545278020 H16 H 0.456680930 0.995898450 0.634676730 H17 H 0.289688990 0.856558250 0.567596430 H18 H 0.429550160 0.754139220 1.012086700 H19 H 0.452652780 0.827822240 0.924987840 H20 H 0.284025820 0.620965080 0.974553950 N1 N 0.425001900 0.456482300 0.587205000 N2 N -0.148309660 0.714679910 0.939571830 N3 N 0.403663940 0.742713100 0.983681630 N4 N 0.409375940 0.981672100 0.570955310 O1 O -0.193650330 0.810725980 1.001427940 O2 O 0.572392300 0.465719250 0.530625000 O3 O 0.351686370 0.649914280 1.050391110 O4 O 0.359325940 0.969202980 0.498914850 #END data_SH1_01190 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.5745 _cell_length_b 12.1358 _cell_length_c 26.3439 _cell_angle_alpha 90.0 _cell_angle_beta 96.9163 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137800940 0.498819230 0.872915570 C2 C 0.159851570 0.543718380 0.826332780 C3 C 0.212566420 0.541245430 0.835487380 C4 C 0.239654870 0.577758370 0.798734190 C5 C 0.215590630 0.618251350 0.751376480 C6 C 0.162547280 0.620984460 0.741890700 C7 C 0.135690280 0.581573830 0.781838680 C8 C 0.183551330 0.470450120 0.909644020 C9 C 0.227078690 0.496374070 0.886500200 C10 C 0.272097200 0.477442050 0.912775540 C11 C 0.275818060 0.432003580 0.963092080 C12 C 0.232168360 0.405707070 0.986631170 C13 C 0.185616930 0.427219510 0.957351010 C14 C 0.103957990 0.581164140 0.895365250 C15 C 0.055807040 0.534321830 0.895537610 C16 C 0.019795740 0.594096340 0.914025710 C17 C 0.030043300 0.702801530 0.933116600 C18 C 0.078421260 0.750483400 0.933067180 C19 C 0.115077300 0.684125400 0.913174150 C20 C 0.103839340 0.399941820 0.860306080 C21 C 0.055733790 0.423354560 0.874067940 C22 C 0.019630240 0.346022260 0.866027190 C23 C 0.029732410 0.242263710 0.843998780 C24 C 0.078062330 0.218115200 0.830052750 C25 C 0.114823710 0.302346580 0.839311320 C26 C 0.087456870 0.117369560 0.808736060 C27 C 0.051346370 0.032543910 0.799232690 C28 C -0.005420260 0.161019180 0.835005440 C29 C 0.087960590 0.855831620 0.951648050 C30 C 0.051956400 0.923108800 0.971589000 C31 C -0.005005140 0.766954820 0.952280020 C32 C 0.139606710 0.660374420 0.695894940 C33 C 0.165712630 0.699937200 0.655695070 C34 C 0.241179290 0.656224080 0.712855010 C35 C 0.236180560 0.361718660 1.035380670 C36 C 0.282179100 0.339744720 1.065103620 C37 C 0.320422870 0.411159600 0.991416310 H1 H 0.279293320 0.576767690 0.804665810 H2 H 0.096105120 0.582986130 0.775440050 H3 H 0.305348070 0.496191300 0.896250280 H4 H 0.152668230 0.408131970 0.974288510 H5 H -0.016670940 0.560804170 0.914576150 H6 H 0.151366050 0.718328830 0.912829140 H7 H -0.016803690 0.361573380 0.876027700 H8 H 0.151080630 0.285790580 0.829157680 H9 H -0.041986610 0.738032580 0.953780810 H10 H 0.123844610 0.892086100 0.951787260 H11 H 0.123302490 0.098564330 0.798218120 H12 H -0.042377460 0.171948880 0.844206740 H13 H -0.020870110 0.005133650 0.807766610 H14 H -0.020239560 0.915374580 0.983960180 H15 H 0.355662520 0.353373190 1.059141390 H16 H 0.354780840 0.428228510 0.976886130 H17 H 0.203922490 0.341853690 1.053250620 H18 H 0.236621360 0.721526110 0.640678340 H19 H 0.280748150 0.657177660 0.716642600 H20 H 0.100147640 0.662760640 0.688446640 N1 N 0.005655890 0.868964080 0.969997350 N2 N 0.005101320 0.064163420 0.814224810 N3 N 0.217586590 0.693873750 0.668683160 N4 N 0.322837830 0.368357350 1.038667310 O1 O 0.055405200 -0.058851150 0.780748860 O2 O 0.056141870 1.016515600 0.988870160 O3 O 0.149505330 0.736313820 0.613816800 O4 O 0.290140300 0.301377160 1.108180040 #END data_SH1_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 27.2395 _cell_length_b 24.4445 _cell_length_c 18.797 _cell_angle_alpha 90.0 _cell_angle_beta 73.4912 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368679400 1.088285000 0.131322620 C2 C 0.386206980 1.049395690 0.183323250 C3 C 0.378947610 0.993189030 0.164774760 C4 C 0.392125570 0.951659380 0.204393180 C5 C 0.413045930 0.964145170 0.264057850 C6 C 0.420464020 1.020618690 0.283043900 C7 C 0.405971460 1.062864400 0.239597180 C8 C 0.350636690 1.048284240 0.081106440 C9 C 0.357169940 0.992508240 0.102180920 C10 C 0.343442120 0.950138190 0.064459410 C11 C 0.322670170 0.961322920 0.004266380 C12 C 0.315983470 1.017356360 -0.017258100 C13 C 0.331035180 1.060524910 0.024256990 C14 C 0.326884750 1.128337910 0.172454640 C15 C 0.343567860 1.184093770 0.154926560 C16 C 0.312028910 1.226502430 0.185784950 C17 C 0.262632950 1.215377560 0.235299890 C18 C 0.245581150 1.159364510 0.253195000 C19 C 0.280248860 1.116153640 0.219231380 C20 C 0.411000110 1.127122460 0.088414650 C21 C 0.395075370 1.183349660 0.103468060 C22 C 0.427178400 1.224840390 0.070747850 C23 C 0.476410310 1.212293250 0.021746770 C24 C 0.492699270 1.155799470 0.006331720 C25 C 0.457456680 1.113596020 0.042188840 C26 C 0.540463300 1.144097430 -0.041205560 C27 C 0.576053610 1.185536760 -0.077391880 C28 C 0.510438470 1.252643410 -0.012862530 C29 C 0.197666340 1.149040840 0.301212200 C30 C 0.162643930 1.191497730 0.335548510 C31 C 0.229153710 1.256700290 0.268097170 C32 C 0.440749490 1.032261740 0.340937610 C33 C 0.455392970 0.990779540 0.384796250 C34 C 0.427040400 0.923754020 0.306000540 C35 C 0.295834600 1.027737440 -0.075642060 C36 C 0.280638070 0.985322630 -0.117599230 C37 C 0.308133930 0.920040840 -0.035822950 H1 H 0.387054880 0.909104800 0.191575220 H2 H 0.411232310 1.105217300 0.252955160 H3 H 0.347962760 0.907882760 0.079188460 H4 H 0.326324980 1.102567730 0.008997310 H5 H 0.323652060 1.268744190 0.173524670 H6 H 0.268187580 1.074124650 0.231933130 H7 H 0.416130030 1.267409130 0.081137430 H8 H 0.468947680 1.071228010 0.031343810 H9 H 0.238690160 1.299576020 0.257904900 H10 H 0.184603660 1.107501270 0.314894340 H11 H 0.552960710 1.102189820 -0.053052850 H12 H 0.501483990 1.295786010 -0.004567500 H13 H 0.581198860 1.269474180 -0.083797750 H14 H 0.158634480 1.275566760 0.338245660 H15 H 0.278151280 0.901259470 -0.121251040 H16 H 0.311762030 0.877154310 -0.023612140 H17 H 0.290699370 1.069291960 -0.092110670 H18 H 0.456772880 0.906836100 0.392251930 H19 H 0.422849490 0.880623370 0.295733410 H20 H 0.446428940 1.074153180 0.355523520 N1 N 0.182908200 1.245044170 0.314469220 N2 N 0.556515690 1.239657010 -0.058693470 N3 N 0.446627370 0.936683600 0.361823920 N4 N 0.288703600 0.931752530 -0.092198210 O1 O 0.618916760 1.180121440 -0.120126510 O2 O 0.119720680 1.187319130 0.378504010 O3 O 0.473552260 0.996143150 0.436819350 O4 O 0.262535320 0.989552860 -0.169827640 #END data_SH1_01192 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.7389 _cell_length_b 25.205 _cell_length_c 18.7981 _cell_angle_alpha 149.9649 _cell_angle_beta 56.9607 _cell_angle_gamma 134.9905 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.003995740 0.832878920 0.014694030 C2 C -0.038829850 0.739089620 -0.137157880 C3 C -0.068026060 0.616310270 -0.242076780 C4 C -0.108196030 0.518325880 -0.384782740 C5 C -0.121069750 0.538035840 -0.429371480 C6 C -0.091862440 0.661348660 -0.324383220 C7 C -0.049915850 0.761446900 -0.175375380 C8 C -0.003861590 0.750547450 -0.014721920 C9 C -0.046621760 0.623323350 -0.167104250 C10 C -0.060349290 0.534004380 -0.217174900 C11 C -0.032253110 0.567143260 -0.118201610 C12 C 0.010828800 0.695003080 0.035315590 C13 C 0.023753790 0.785589790 0.082565230 C14 C 0.132364800 0.954514450 0.086656320 C15 C 0.128375660 1.066491240 0.222508780 C16 C 0.233272700 1.185542610 0.304754370 C17 C 0.346483490 1.198488020 0.255696190 C18 C 0.351201030 1.086217690 0.119083470 C19 C 0.238143580 0.962975410 0.036480540 C20 C -0.073709670 0.887358300 0.123985510 C21 C 0.002188390 1.025369210 0.245364490 C22 C -0.048827730 1.093614430 0.355850810 C23 C -0.177235040 1.027825870 0.350544630 C24 C -0.254198180 0.888939290 0.228729700 C25 C -0.195993990 0.821503310 0.115122980 C26 C -0.378462960 0.826167160 0.224651820 C27 C -0.438016620 0.891627630 0.336664820 C28 C -0.233694130 1.092045890 0.459315030 C29 C 0.461322990 1.099820700 0.072574980 C30 C 0.574751870 1.221648270 0.153272390 C31 C 0.455394140 1.316594330 0.334542750 C32 C -0.104638820 0.679425810 -0.368716320 C33 C -0.146237750 0.580975820 -0.516492670 C34 C -0.161311180 0.442278320 -0.572329760 C35 C 0.037772450 0.726100030 0.130249980 C36 C 0.025483930 0.637255230 0.085252870 C37 C -0.044462870 0.480572960 -0.162907580 H1 H -0.130726850 0.425201950 -0.465715270 H2 H -0.027712300 0.854044100 -0.095563710 H3 H -0.092315070 0.437788210 -0.331107200 H4 H 0.055773870 0.881405610 0.196664660 H5 H 0.232731980 1.271157370 0.407190390 H6 H 0.239896180 0.878173010 -0.065683490 H7 H 0.006173670 1.197328160 0.448225470 H8 H -0.251947100 0.717898630 0.023430170 H9 H 0.460360550 1.405225420 0.437445530 H10 H 0.465837020 1.016879320 -0.028930740 H11 H -0.436565000 0.722822660 0.134484180 H12 H -0.183422130 1.195440340 0.553997790 H13 H -0.395277680 1.075503210 0.531633200 H14 H 0.639902350 1.412827070 0.344221300 H15 H -0.026571370 0.450346960 -0.101109070 H16 H -0.075934710 0.383298150 -0.275189880 H17 H 0.069899380 0.820990360 0.244717430 H18 H -0.202096530 0.392819170 -0.716162380 H19 H -0.185099430 0.347521790 -0.657688820 H20 H -0.083152790 0.770828050 -0.291452320 N1 N 0.560565690 1.325937380 0.285771290 N2 N -0.354688040 1.027692200 0.451485580 N3 N -0.172555070 0.463503790 -0.611213150 N4 N -0.017377320 0.514362070 -0.067408610 O1 O -0.546179990 0.846676850 0.344668670 O2 O 0.676747770 1.245179420 0.123218900 O3 O -0.160962810 0.585849770 -0.567907250 O4 O 0.046389550 0.653804580 0.158702810 #END data_SH1_01193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.9041 _cell_length_b 17.9041 _cell_length_c 17.9041 _cell_angle_alpha 83.4946 _cell_angle_beta 83.4946 _cell_angle_gamma 83.4946 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322290790 0.333936090 0.982143500 C2 C 0.393557300 0.278630410 0.970496180 C3 C 0.440182160 0.304024000 0.903245160 C4 C 0.506708520 0.262850820 0.882240150 C5 C 0.529757410 0.194779050 0.927052530 C6 C 0.483124160 0.168871450 0.994813710 C7 C 0.413565070 0.214288440 1.014495570 C8 C 0.333200540 0.393615080 0.914364850 C9 C 0.403226390 0.374435510 0.868876730 C10 C 0.424092350 0.420261050 0.805409890 C11 C 0.376382520 0.487014560 0.784423530 C12 C 0.305820640 0.506679260 0.829931170 C13 C 0.286409040 0.456526610 0.896245310 C14 C 0.248817710 0.296688090 0.985233760 C15 C 0.203071270 0.307141740 1.055824200 C16 C 0.134879510 0.278275750 1.070355220 C17 C 0.109219750 0.237852730 1.015479490 C18 C 0.154955570 0.227113590 0.944304210 C19 C 0.226351430 0.258624560 0.931741820 C20 C 0.313600420 0.366799500 1.058492460 C21 C 0.242741110 0.350071020 1.100684360 C22 C 0.223563990 0.374244790 1.170645920 C23 C 0.273866880 0.416004760 1.201675150 C24 C 0.345279680 0.433054810 1.159538540 C25 C 0.362829170 0.406322920 1.086081740 C26 C 0.393592410 0.473530110 1.190115870 C27 C 0.377106690 0.500591740 1.263116690 C28 C 0.257341170 0.441833690 1.272202290 C29 C 0.129574440 0.187879980 0.891541090 C30 C 0.058701420 0.156113180 0.903035730 C31 C 0.040695070 0.207455770 1.027202540 C32 C 0.505967080 0.102859910 1.037807320 C33 C 0.574985730 0.056918900 1.019121530 C34 C 0.596503360 0.150903050 0.908449360 C35 C 0.260030890 0.571463140 0.809105020 C36 C 0.278399730 0.622052180 0.743319050 C37 C 0.394704890 0.535413740 0.720790750 H1 H 0.542745080 0.280699460 0.831982290 H2 H 0.378066000 0.195847970 1.064844040 H3 H 0.476400510 0.407120700 0.770284360 H4 H 0.233998230 0.470280990 0.930866630 H5 H 0.099454660 0.285345530 1.122936770 H6 H 0.261224560 0.251169620 0.878986560 H7 H 0.170678660 0.362418990 1.203481260 H8 H 0.415836180 0.418515440 1.053837520 H9 H 0.003029380 0.212756940 1.078569930 H10 H 0.163176100 0.179574530 0.838386980 H11 H 0.446880200 0.486521140 1.159225440 H12 H 0.205437990 0.431708860 1.307467250 H13 H 0.293165730 0.499675280 1.351709380 H14 H -0.032300400 0.147611810 0.983647230 H15 H 0.362617100 0.632955650 0.655690260 H16 H 0.446139200 0.525156620 0.683659250 H17 H 0.207397250 0.586615370 0.842580960 H18 H 0.665764340 0.055327230 0.937592740 H19 H 0.634667680 0.165930880 0.858977850 H20 H 0.471679340 0.083076920 1.088344290 N1 N 0.017969250 0.169691510 0.974583900 N2 N 0.305724460 0.480982710 1.300000460 N3 N 0.616781180 0.087113890 0.951643220 N4 N 0.348756470 0.597832020 0.702401980 O1 O 0.415141030 0.536597200 1.295648940 O2 O 0.030664210 0.120634970 0.860847740 O3 O 0.600758370 -0.001987500 1.052564440 O4 O 0.242630400 0.680415770 0.719530700 #END data_SH1_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 13.4531 _cell_length_b 14.2875 _cell_length_c 44.2357 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810894400 0.773115270 0.394346530 C2 C 0.820797480 0.714636710 0.423265130 C3 C 0.897819110 0.752660230 0.442430520 C4 C 0.919051290 0.711021750 0.469467500 C5 C 0.864788310 0.629938440 0.478620130 C6 C 0.787162920 0.591277020 0.459449210 C7 C 0.767659190 0.637745830 0.431189010 C8 C 0.890482940 0.848583100 0.399045680 C9 C 0.940485440 0.834683680 0.427601150 C10 C 1.014430890 0.894391550 0.436315790 C11 C 1.041851160 0.970369060 0.417074710 C12 C 0.991854880 0.984793980 0.388302010 C13 C 0.914463860 0.919930300 0.380164890 C14 C 0.825990150 0.715915460 0.365369420 C15 C 0.739248180 0.722699360 0.346235850 C16 C 0.736930840 0.676799910 0.319156320 C17 C 0.820546130 0.622277000 0.309925820 C18 C 0.908108820 0.615131760 0.329064440 C19 C 0.906824270 0.664811940 0.357374280 C20 C 0.706288610 0.813313790 0.389710940 C21 C 0.665949130 0.782336950 0.361141490 C22 C 0.573062530 0.810120960 0.352478780 C23 C 0.516317890 0.869770170 0.371790750 C24 C 0.556433280 0.901229480 0.400577250 C25 C 0.654642030 0.869994370 0.408654570 C26 C 0.500849350 0.958982030 0.419112930 C27 C 0.402998970 0.990781390 0.411461740 C28 C 0.421941460 0.900010520 0.364163130 C29 C 0.988691500 0.562146490 0.319910010 C30 C 0.991334020 0.512217080 0.291823050 C31 C 0.822245370 0.574401490 0.282759670 C32 C 0.735064490 0.512716890 0.468526000 C33 C 0.753420100 0.465522750 0.496563210 C34 C 0.883169330 0.584982480 0.505736280 C35 C 1.018979810 1.058601930 0.369838020 C36 C 1.095803220 1.123859380 0.377550550 C37 C 1.116131400 1.032907040 0.424759620 H1 H 0.976546210 0.738207450 0.484273420 H2 H 0.710026500 0.609902720 0.416600380 H3 H 1.053138070 0.885478750 0.457650980 H4 H 0.876359230 0.929589300 0.358790240 H5 H 0.672675690 0.680761300 0.304372920 H6 H 0.971469770 0.660288280 0.371943290 H7 H 0.541071290 0.787832540 0.331134770 H8 H 0.685771630 0.892761680 0.430036990 H9 H 0.760281330 0.575821070 0.267113260 H10 H 1.054229330 0.556373250 0.333984610 H11 H 0.530011080 0.982795030 0.440584480 H12 H 0.386289920 0.880002870 0.343167250 H13 H 0.301154150 0.977903320 0.377004290 H14 H 0.902523110 0.488793980 0.254712060 H15 H 1.194889350 1.149225650 0.412029070 H16 H 1.157261120 1.027442900 0.445749170 H17 H 0.982241630 1.069961260 0.348377780 H18 H 0.844932770 0.476333720 0.533674540 H19 H 0.939618090 0.608973330 0.521400910 H20 H 0.677143390 0.483381190 0.454427340 N1 N 0.901924180 0.523638710 0.274648420 N2 N 0.370230280 0.956101650 0.382770800 N3 N 0.830972720 0.508814320 0.513773070 N4 N 1.140381360 1.103762100 0.406221280 O1 O 0.347395720 1.041465800 0.425919570 O2 O 1.057815990 0.463593550 0.281454920 O3 O 0.712459160 0.396177240 0.506866150 O4 O 1.125889160 1.191124660 0.363158210 #END data_SH1_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.2249 _cell_length_b 14.7237 _cell_length_c 33.7301 _cell_angle_alpha 90.0 _cell_angle_beta 74.7522 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270107790 1.269719590 0.119508300 C2 C 0.234057970 1.275164460 0.165764290 C3 C 0.274463410 1.334687760 0.185515980 C4 C 0.251682260 1.349270590 0.226912380 C5 C 0.187887070 1.305421960 0.250441770 C6 C 0.146941110 1.245425240 0.230772720 C7 C 0.173211190 1.232329260 0.187083310 C8 C 0.335408660 1.332484010 0.114958120 C9 C 0.336521130 1.369791280 0.154405370 C10 C 0.390413980 1.427748400 0.157362250 C11 C 0.445437280 1.451121380 0.121320510 C12 C 0.444668740 1.413835920 0.081513730 C13 C 0.386726420 1.353082410 0.080048810 C14 C 0.290672490 1.172680810 0.104370960 C15 C 0.256233680 1.148654310 0.072571190 C16 C 0.267293500 1.064762350 0.054724910 C17 C 0.312973610 1.001219170 0.067670360 C18 C 0.347819770 1.024927870 0.099656460 C19 C 0.334413480 1.114156750 0.117480780 C20 C 0.220272710 1.298549660 0.092946070 C21 C 0.213123270 1.225726920 0.065576330 C22 C 0.170914480 1.237061230 0.039087660 C23 C 0.134035500 1.321082080 0.038645210 C24 C 0.140976570 1.394679850 0.066102580 C25 C 0.186096130 1.379319860 0.093412790 C26 C 0.105019770 1.475775510 0.065429030 C27 C 0.059883380 1.492314780 0.038474630 C28 C 0.090613490 1.336257020 0.012489010 C29 C 0.391962180 0.962885570 0.111964710 C30 C 0.405939490 0.873784800 0.094591660 C31 C 0.326073340 0.915411650 0.050668260 C32 C 0.085234800 1.203287270 0.253846030 C33 C 0.058262450 1.215484200 0.297346650 C34 C 0.162375040 1.317719250 0.292415370 C35 C 0.498214610 1.436920320 0.046798530 C36 C 0.556299620 1.497255130 0.047650820 C37 C 0.501240740 1.509429140 0.122524250 H1 H 0.281064930 1.393660320 0.242482280 H2 H 0.143367570 1.187822350 0.171890590 H3 H 0.392476060 1.456694750 0.186625790 H4 H 0.385274430 1.324613700 0.050628000 H5 H 0.242055980 1.045048500 0.030780080 H6 H 0.359938620 1.133028920 0.141379070 H7 H 0.164652690 1.183423740 0.018221940 H8 H 0.191916910 1.433446470 0.114105050 H9 H 0.302365380 0.892053010 0.026685290 H10 H 0.418158380 0.979853860 0.135743260 H11 H 0.109819120 1.530984260 0.085738410 H12 H 0.082374830 1.285218890 -0.008976970 H13 H 0.024844280 1.426493740 -0.006523340 H14 H 0.378585000 0.794299860 0.050819650 H15 H 0.592959770 1.572993900 0.089298310 H16 H 0.506047260 1.540311930 0.150846410 H17 H 0.498144680 1.409548030 0.017023280 H18 H 0.083907700 1.284996190 0.344515940 H19 H 0.189464770 1.361208690 0.309565690 H20 H 0.054362830 1.158506950 0.239508760 N1 N 0.369295720 0.857009870 0.063440860 N2 N 0.056546520 1.415972820 0.012735190 N3 N 0.102202680 1.275596250 0.313783340 N4 N 0.552279500 1.530239680 0.088130630 O1 O 0.025754570 1.560637380 0.035189010 O2 O 0.443620110 0.813755930 0.102951440 O3 O 0.004812000 1.182094130 0.320718930 O4 O 0.606195120 1.522336740 0.019209860 #END data_SH1_01196 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.441 _cell_length_b 19.3774 _cell_length_c 14.3754 _cell_angle_alpha 90.0 _cell_angle_beta 70.1612 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244969980 0.426915750 0.001894500 C2 C 0.194210420 0.459273380 0.096180900 C3 C 0.216342890 0.445015350 0.179606650 C4 C 0.178354640 0.469199950 0.271319700 C5 C 0.116834480 0.508524080 0.284111090 C6 C 0.094240300 0.523081150 0.200486690 C7 C 0.136087770 0.496440440 0.105419280 C8 C 0.298444290 0.392660050 0.040390620 C9 C 0.280171210 0.404229760 0.145443510 C10 C 0.321047760 0.378023640 0.194944130 C11 C 0.381747590 0.339261580 0.142315070 C12 C 0.400464550 0.327407900 0.036578300 C13 C 0.355677240 0.356105680 -0.012117500 C14 C 0.210022480 0.376130870 -0.048406450 C15 C 0.221086300 0.397559750 -0.148867910 C16 C 0.194216590 0.359434450 -0.207292740 C17 C 0.155266800 0.298469950 -0.168517800 C18 C 0.143924310 0.276582340 -0.067477090 C19 C 0.173314270 0.318546140 -0.008972450 C20 C 0.277192750 0.479615340 -0.080581810 C21 C 0.262214840 0.460928300 -0.168569050 C22 C 0.286160180 0.501100770 -0.251337380 C23 C 0.325946900 0.561478970 -0.250281540 C24 C 0.341227900 0.580609580 -0.161995510 C25 C 0.314817070 0.536560450 -0.076758640 C26 C 0.379799670 0.639196810 -0.161757260 C27 C 0.406512490 0.683662590 -0.245848350 C28 C 0.351457850 0.604004790 -0.331907690 C29 C 0.106129210 0.217452450 -0.030653530 C30 C 0.076480220 0.175041130 -0.087743650 C31 C 0.126908740 0.257936790 -0.224337680 C32 C 0.034574490 0.561209760 0.213686210 C33 C -0.007736110 0.588143680 0.307710200 C34 C 0.076413480 0.534254900 0.375232260 C35 C 0.459366060 0.289800410 -0.013687490 C36 C 0.504560930 0.260841320 0.033499740 C37 C 0.424974760 0.311554910 0.188662930 H1 H 0.193862780 0.459202030 0.335173030 H2 H 0.120040030 0.506789540 0.042207990 H3 H 0.308464470 0.385985080 0.273833970 H4 H 0.368813820 0.347787700 -0.090951680 H5 H 0.201784200 0.374419470 -0.282988990 H6 H 0.165381810 0.303026610 0.066548160 H7 H 0.275624810 0.488193490 -0.318361070 H8 H 0.325707220 0.550013970 -0.010257460 H9 H 0.132792930 0.270363090 -0.300254140 H10 H 0.097390260 0.200706450 0.044445440 H11 H 0.391464210 0.653897920 -0.096433450 H12 H 0.342563690 0.593684420 -0.400743820 H13 H 0.407208910 0.691353260 -0.388950840 H14 H 0.069908040 0.171461870 -0.227365960 H15 H 0.513114080 0.255193390 0.171856660 H16 H 0.414995310 0.317841330 0.267185900 H17 H 0.473762340 0.280679670 -0.092387520 H18 H -0.010509770 0.589736300 0.452131510 H19 H 0.089355020 0.525897000 0.441486520 H20 H 0.017302170 0.572338070 0.151938040 N1 N 0.090496950 0.200839890 -0.185953200 N2 N 0.388734530 0.660495790 -0.328824940 N3 N 0.018783100 0.571089420 0.385115610 N4 N 0.481752590 0.275308190 0.137307460 O1 O 0.440918420 0.736321050 -0.254177870 O2 O 0.042400290 0.122156030 -0.063263950 O3 O -0.061059320 0.622214070 0.328088660 O4 O 0.557543730 0.226995160 -0.003021030 #END data_SH1_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 27.9496 _cell_length_b 12.6111 _cell_length_c 26.8081 _cell_angle_alpha 90.0 _cell_angle_beta 61.0764 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172006760 0.445143320 0.119565500 C2 C 0.148825570 0.372105720 0.171814260 C3 C 0.112902770 0.430817050 0.222597950 C4 C 0.087740100 0.380725260 0.274193960 C5 C 0.097161230 0.270328330 0.277571850 C6 C 0.133261890 0.210721040 0.226639450 C7 C 0.158773020 0.267179340 0.173324080 C8 C 0.145487030 0.551821240 0.145937310 C9 C 0.110855510 0.540861180 0.206752270 C10 C 0.083162260 0.626733850 0.238768990 C11 C 0.088659310 0.727039220 0.211802820 C12 C 0.123441960 0.738669250 0.150614030 C13 C 0.151741190 0.645785790 0.118807110 C14 C 0.234663400 0.449186560 0.087502150 C15 C 0.255279630 0.417162210 0.028900680 C16 C 0.310312020 0.415039510 -0.007418650 C17 C 0.347183490 0.444601160 0.012868420 C18 C 0.326730430 0.476926160 0.071793340 C19 C 0.268406180 0.477806020 0.108329220 C20 C 0.159046350 0.407431430 0.073010710 C21 C 0.208976800 0.391590270 0.020027480 C22 C 0.206799740 0.357867340 -0.027256250 C23 C 0.155015540 0.338441030 -0.023957980 C24 C 0.104591040 0.354214260 0.029222120 C25 C 0.109105480 0.389830560 0.077798370 C26 C 0.054652880 0.335155700 0.031955770 C27 C 0.049344690 0.299680950 -0.015923340 C28 C 0.150404430 0.304214060 -0.070461760 C29 C 0.362792230 0.505409960 0.091005290 C30 C 0.420954220 0.505020240 0.055287580 C31 C 0.403247510 0.443933630 -0.022012140 C32 C 0.142110250 0.103832930 0.230384380 C33 C 0.117093350 0.046302210 0.283051930 C34 C 0.072781810 0.215645160 0.328653010 C35 C 0.128475460 0.836168650 0.124921730 C36 C 0.100641310 0.929479010 0.155865170 C37 C 0.061591330 0.816556700 0.242116810 H1 H 0.060574710 0.423029340 0.312966090 H2 H 0.185821840 0.224013800 0.134894540 H3 H 0.056892960 0.620596710 0.284515550 H4 H 0.177863970 0.652955520 0.073131010 H5 H 0.326836500 0.391283560 -0.051625690 H6 H 0.252408570 0.501683840 0.152407980 H7 H 0.243704460 0.345367460 -0.067557120 H8 H 0.071932070 0.402034640 0.117814430 H9 H 0.422030010 0.420966330 -0.066462430 H10 H 0.347993750 0.529598530 0.134780770 H11 H 0.016879410 0.346646470 0.071328380 H12 H 0.185812700 0.290410720 -0.111722960 H13 H 0.098156600 0.261476490 -0.100410910 H14 H 0.477984660 0.471411420 -0.027632760 H15 H 0.047542070 0.975071210 0.238175120 H16 H 0.034863890 0.815141010 0.287823490 H17 H 0.154257510 0.845681150 0.079410420 H18 H 0.064355300 0.072363570 0.368174930 H19 H 0.045318470 0.253744510 0.368669100 H20 H 0.168900950 0.058732860 0.192735950 N1 N 0.436977230 0.472140510 -0.001785110 N2 N 0.101150550 0.286546660 -0.066134860 N3 N 0.082386020 0.111781730 0.330577270 N4 N 0.067515280 0.909913270 0.215636580 O1 O 0.007765960 0.280417750 -0.018530940 O2 O 0.456488080 0.528365690 0.067457430 O3 O 0.121826520 -0.047377780 0.291468300 O4 O 0.101959130 1.019064510 0.137890250 #END data_SH1_01198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3361 _cell_length_b 24.0604 _cell_length_c 13.4418 _cell_angle_alpha 90.0 _cell_angle_beta 53.6031 _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 0.661622170 0.592998950 0.642965700 C2 C 0.755175160 0.592299390 0.501659260 C3 C 0.707990110 0.624272090 0.446621050 C4 C 0.776909160 0.629124020 0.321061600 C5 C 0.895481940 0.602465060 0.244865740 C6 C 0.943577500 0.570218760 0.299605830 C7 C 0.867363090 0.566393220 0.432330660 C8 C 0.555986420 0.628781650 0.662732850 C9 C 0.586024050 0.646614510 0.545251680 C10 C 0.504249380 0.679073080 0.541557200 C11 C 0.389295870 0.695199160 0.654218430 C12 C 0.358431610 0.677407850 0.772804100 C13 C 0.447731700 0.643249340 0.771667820 C14 C 0.619016540 0.534793190 0.699765350 C15 C 0.646520240 0.525649120 0.787512990 C16 C 0.616161040 0.476223380 0.849117770 C17 C 0.557250720 0.433816660 0.826271150 C18 C 0.529275790 0.442725470 0.738091320 C19 C 0.563154850 0.495513370 0.675605020 C20 C 0.716345470 0.616122030 0.707683550 C21 C 0.706122330 0.575448810 0.792358420 C22 C 0.749410040 0.587552740 0.859949040 C23 C 0.804648250 0.640493340 0.846362700 C24 C 0.815252530 0.681637580 0.761322110 C25 C 0.768207900 0.666846080 0.692283200 C26 C 0.868924230 0.732782010 0.748853580 C27 C 0.916267590 0.748249000 0.816749050 C28 C 0.850020320 0.654952120 0.912401180 C29 C 0.472193700 0.401382230 0.716656490 C30 C 0.437800690 0.348590630 0.777933100 C31 C 0.524464060 0.383026230 0.885999290 C32 C 1.058521220 0.544561570 0.224969070 C33 C 1.135680290 0.547894980 0.092740830 C34 C 0.969130560 0.605979740 0.117327770 C35 C 0.246853530 0.693263410 0.881369910 C36 C 0.156837190 0.727235510 0.884346220 C37 C 0.303125540 0.727998450 0.655931410 H1 H 0.743568290 0.652899230 0.277441650 H2 H 0.901727420 0.542521570 0.474781640 H3 H 0.524601110 0.693019030 0.454522240 H4 H 0.426300690 0.629585520 0.859229860 H5 H 0.635824570 0.468317740 0.915474360 H6 H 0.543022500 0.502898700 0.609516510 H7 H 0.742838970 0.557727610 0.924172120 H8 H 0.775309970 0.697010810 0.628432680 H9 H 0.541792870 0.372834330 0.953097830 H10 H 0.450957490 0.407591500 0.651220210 H11 H 0.877272460 0.763700100 0.685815900 H12 H 0.845968260 0.626875400 0.977742930 H13 H 0.934551830 0.715291960 0.946494160 H14 H 0.445442240 0.306804610 0.906868090 H15 H 0.133138010 0.766571020 0.763685750 H16 H 0.318433640 0.743113090 0.571964540 H17 H 0.222978780 0.680247320 0.970119320 H18 H 1.133629210 0.583267230 -0.045425980 H19 H 0.940643230 0.629118230 0.068778840 H20 H 1.095180490 0.520465760 0.264772700 N1 N 0.469124850 0.343886220 0.862705000 N2 N 0.901549660 0.705055850 0.897758620 N3 N 1.080305150 0.580470320 0.047919570 N4 N 0.195721480 0.742544940 0.763300300 O1 O 0.965180630 0.791848510 0.813383210 O2 O 0.387428570 0.309256800 0.766510900 O3 O 1.237972690 0.527149510 0.017996150 O4 O 0.056013490 0.743705800 0.973863820 #END data_SH1_01199 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0395 _cell_length_b 14.3577 _cell_length_c 20.7261 _cell_angle_alpha 90.0 _cell_angle_beta 104.6877 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150780990 0.282422530 0.673722950 C2 C 0.022893870 0.281490770 0.672538910 C3 C -0.041258750 0.227940890 0.616356060 C4 C -0.157331220 0.218084770 0.605836310 C5 C -0.214607970 0.260933210 0.650593510 C6 C -0.150602730 0.314929940 0.707249040 C7 C -0.028482680 0.323198630 0.716128610 C8 C 0.152799030 0.223692370 0.612219680 C9 C 0.038287220 0.192543750 0.579423050 C10 C 0.020500050 0.138950240 0.523272520 C11 C 0.115539880 0.114013730 0.497319520 C12 C 0.231034910 0.145110130 0.530061850 C13 C 0.245191930 0.201436530 0.589055330 C14 C 0.199216790 0.380834910 0.671514440 C15 C 0.294130190 0.396605400 0.729035610 C16 C 0.350074700 0.480225250 0.736989760 C17 C 0.314224070 0.551672600 0.688224850 C18 C 0.218771280 0.536297400 0.630201040 C19 C 0.162689800 0.447002180 0.624147800 C20 C 0.228198370 0.243670720 0.738632150 C21 C 0.311874130 0.312616260 0.770135480 C22 C 0.389742210 0.292463790 0.828873870 C23 C 0.387853280 0.203103600 0.858814040 C24 C 0.303888790 0.133362120 0.827394630 C25 C 0.223743930 0.158042840 0.765550060 C26 C 0.302795630 0.047036100 0.856816200 C27 C 0.381844690 0.021211210 0.918340390 C28 C 0.464594690 0.178972210 0.918213850 C29 C 0.184746390 0.605956390 0.583266240 C30 C 0.239489950 0.695252940 0.588438660 C31 C 0.367743930 0.637587540 0.693747580 C32 C -0.206914030 0.356149180 0.750289010 C33 C -0.328366390 0.348699640 0.742262190 C34 C -0.331884900 0.253253850 0.642335960 C35 C 0.322482330 0.120559260 0.504516910 C36 C 0.310076630 0.064567560 0.445873320 C37 C 0.102506750 0.059938040 0.440670820 H1 H -0.207479310 0.178224830 0.564011290 H2 H 0.020650430 0.363200240 0.758110060 H3 H -0.064661130 0.114662260 0.497708410 H4 H 0.330704790 0.225266970 0.614137240 H5 H 0.421605530 0.493822370 0.779747250 H6 H 0.091329470 0.434283660 0.581205220 H7 H 0.453462090 0.343029020 0.853540380 H8 H 0.160516880 0.106906430 0.741397990 H9 H 0.439525180 0.655044520 0.735315080 H10 H 0.113810800 0.595224670 0.539896750 H11 H 0.240660500 -0.005368200 0.833844500 H12 H 0.529990910 0.226592250 0.945029610 H13 H 0.517365310 0.077316960 0.988778340 H14 H 0.371900970 0.766250270 0.651561630 H15 H 0.183110270 -0.002095280 0.375840660 H16 H 0.019605400 0.033767860 0.413125240 H17 H 0.408785630 0.143338780 0.528504190 H18 H -0.469451620 0.288315580 0.678784800 H19 H -0.386221110 0.214371400 0.601529290 H20 H -0.160083940 0.396481520 0.792609620 N1 N 0.332208190 0.703522520 0.647112420 N2 N 0.460835460 0.094393200 0.945256460 N3 N -0.383516800 0.294306480 0.685214800 N4 N 0.193450880 0.037528720 0.417369140 O1 O 0.388958980 -0.052351340 0.948759230 O2 O 0.217062730 0.761561130 0.550399820 O3 O -0.386957040 0.381815490 0.776823520 O4 O 0.383966140 0.038721770 0.418931710 #END data_SH1_01200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 25.2598 _cell_length_b 9.465 _cell_length_c 18.2054 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137374480 0.540811590 0.748787410 C2 C 0.187528260 0.452845570 0.761562970 C3 C 0.211494570 0.489933270 0.830995990 C4 C 0.256814170 0.423897300 0.853293700 C5 C 0.280252260 0.318345600 0.807656500 C6 C 0.256352950 0.280461590 0.737704010 C7 C 0.208622830 0.353129590 0.716733330 C8 C 0.135263850 0.632083880 0.818334660 C9 C 0.179489530 0.599680000 0.865761590 C10 C 0.185263580 0.669238550 0.931014540 C11 C 0.147414720 0.773810500 0.951946440 C12 C 0.102802320 0.806983880 0.904492400 C13 C 0.098516210 0.730731870 0.836332170 C14 C 0.139114650 0.627688140 0.677716240 C15 C 0.095044520 0.590955350 0.630867750 C16 C 0.088995650 0.656158950 0.564457570 C17 C 0.126396950 0.760511540 0.541754930 C18 C 0.170848660 0.798032210 0.588619600 C19 C 0.175443790 0.726256100 0.658043090 C20 C 0.087594730 0.450591100 0.737531770 C21 C 0.063498100 0.482508880 0.667493600 C22 C 0.018471520 0.413715430 0.646334560 C23 C -0.004524820 0.310398360 0.693750780 C24 C 0.019505750 0.277722610 0.764322980 C25 C 0.066907320 0.353156570 0.784050960 C26 C -0.003084190 0.177464890 0.809825740 C27 C -0.050236270 0.101315620 0.791137130 C28 C -0.050048440 0.237570600 0.675117390 C29 C 0.206842590 0.899246740 0.566110820 C30 C 0.202927220 0.971786380 0.497227140 C31 C 0.122200760 0.829844970 0.475142730 C32 C 0.279377900 0.178101860 0.693919090 C33 C 0.326865540 0.104659240 0.713859190 C34 C 0.326096030 0.248167100 0.827486980 C35 C 0.066369790 0.908435260 0.925289440 C36 C 0.069976930 0.985406010 0.992894120 C37 C 0.151312920 0.847431630 1.017338560 H1 H 0.275593790 0.449831390 0.905195550 H2 H 0.190242890 0.326250520 0.664751270 H3 H 0.218128070 0.646853610 0.967617660 H4 H 0.065504100 0.754069710 0.800241920 H5 H 0.056240620 0.630466780 0.528254730 H6 H 0.208346120 0.752859550 0.693713900 H7 H -0.000397760 0.435757080 0.594011170 H8 H 0.085374820 0.330184670 0.836477820 H9 H 0.090354680 0.808534530 0.436827330 H10 H 0.240064160 0.927954640 0.600579010 H11 H 0.014485510 0.152352420 0.862464180 H12 H -0.070561740 0.255181290 0.623645630 H13 H -0.104161820 0.088051350 0.706696190 H14 H 0.154585580 0.977829410 0.406302250 H15 H 0.118295420 0.998679810 1.083634950 H16 H 0.183250970 0.829533190 1.055976900 H17 H 0.033023130 0.933924520 0.890372620 H18 H 0.380863920 0.098451930 0.798432130 H19 H 0.346540490 0.269675240 0.878609700 H20 H 0.261909550 0.149113650 0.641756120 N1 N 0.157964590 0.927580590 0.455191280 N2 N -0.070813550 0.140901200 0.720792290 N3 N 0.347280320 0.149322050 0.783470180 N4 N 0.115125700 0.945252010 1.035638200 O1 O -0.073581300 0.011196500 0.826636570 O2 O 0.232116760 1.062297350 0.471737100 O3 O 0.350600760 0.013082790 0.679898080 O4 O 0.040406010 1.076589030 1.016836440 #END data_SH1_01201 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.4159 _cell_length_b 13.3728 _cell_length_c 20.117 _cell_angle_alpha 90.0 _cell_angle_beta 106.352 _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 0.226456400 0.262069550 0.915229870 C2 C 0.272965390 0.212182690 0.984788770 C3 C 0.336838580 0.280213950 1.028689730 C4 C 0.385941970 0.250739900 1.093349850 C5 C 0.373748020 0.152569220 1.117157260 C6 C 0.309581360 0.083690740 1.073261370 C7 C 0.259512390 0.118372760 1.005591070 C8 C 0.270593240 0.365842430 0.924100320 C9 C 0.335381840 0.374307220 0.991530170 C10 C 0.382682070 0.461091380 1.010277770 C11 C 0.367687190 0.543088270 0.962935040 C12 C 0.302587570 0.535112240 0.894980260 C13 C 0.254513060 0.442086560 0.877736470 C14 C 0.239065220 0.204455810 0.852684890 C15 C 0.152268140 0.178053360 0.806086940 C16 C 0.147900220 0.126177320 0.746738350 C17 C 0.229429120 0.098342730 0.731133350 C18 C 0.317031200 0.124664140 0.777786900 C19 C 0.317955360 0.179330740 0.839629420 C20 C 0.123193720 0.265779780 0.899357150 C21 C 0.081315860 0.215600880 0.834667150 C22 C -0.010720270 0.210113370 0.810631220 C23 C -0.065048510 0.254150610 0.849755290 C24 C -0.023375230 0.304777310 0.914907490 C25 C 0.073845250 0.308512890 0.937954000 C26 C -0.076616520 0.347164140 0.952398330 C27 C -0.173448390 0.344196380 0.930303970 C28 C -0.158461800 0.250810640 0.827902820 C29 C 0.395580260 0.097349700 0.762181570 C30 C 0.396012360 0.042938690 0.700901480 C31 C 0.228997050 0.045841070 0.671814100 C32 C 0.298298660 -0.011223470 1.096818970 C33 C 0.347509030 -0.047066940 1.163986770 C34 C 0.421635540 0.118807890 1.182098770 C35 C 0.288574540 0.614976720 0.849523470 C36 C 0.335769710 0.708124300 0.865759430 C37 C 0.413654180 0.632633780 0.979184400 H1 H 0.434345410 0.300415040 1.127327590 H2 H 0.211354490 0.068031580 0.972141900 H3 H 0.431719940 0.469353110 1.060615640 H4 H 0.205702340 0.434771890 0.827284700 H5 H 0.083559160 0.105438630 0.710886710 H6 H 0.382667350 0.199598900 0.875034190 H7 H -0.043830420 0.172848300 0.762200260 H8 H 0.106105750 0.345971020 0.986420870 H9 H 0.166839450 0.023175000 0.634200020 H10 H 0.461125500 0.116577290 0.796552990 H11 H -0.046279560 0.385015260 1.000953170 H12 H -0.195142210 0.214647300 0.780033150 H13 H -0.276268540 0.290056130 0.849368130 H14 H 0.305787050 -0.017818950 0.614873300 H15 H 0.432167590 0.773852180 0.945970010 H16 H 0.463334390 0.645118240 1.028612710 H17 H 0.240278810 0.609818610 0.798821950 H18 H 0.444164440 0.001963310 1.250794340 H19 H 0.470790690 0.165080850 1.218183690 H20 H 0.250716330 -0.063069100 1.064562820 N1 N 0.306738610 0.020641330 0.658440810 N2 N -0.207887610 0.292867840 0.865763410 N3 N 0.408798660 0.026065730 1.203146320 N4 N 0.398184340 0.708540000 0.933637560 O1 O -0.227021740 0.378727250 0.958875900 O2 O 0.460608200 0.014954490 0.681870830 O3 O 0.343220650 -0.128703750 1.190158490 O4 O 0.329045330 0.783196400 0.830048350 #END data_SH1_01202 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 31.5591 _cell_length_b 25.3943 _cell_length_c 8.4824 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107983170 0.061616140 0.239754010 C2 C 0.142404220 0.064589130 0.367082310 C3 C 0.175923870 0.099734810 0.318198660 C4 C 0.209926880 0.108146420 0.414605020 C5 C 0.212102920 0.082048870 0.563490830 C6 C 0.178484120 0.046622310 0.613483100 C7 C 0.143348800 0.039103630 0.507615900 C8 C 0.125427720 0.098813710 0.112954070 C9 C 0.165527350 0.120694430 0.162592250 C10 C 0.186683610 0.155003910 0.066740720 C11 C 0.168948540 0.169042860 -0.082311100 C12 C 0.128602860 0.147177030 -0.133056900 C13 C 0.107583160 0.111203410 -0.027757090 C14 C 0.100143500 0.005533750 0.179328790 C15 C 0.056322480 -0.009030000 0.202364480 C16 C 0.042434980 -0.057629510 0.156594150 C17 C 0.071427770 -0.093801080 0.086059810 C18 C 0.115577890 -0.079415190 0.062492490 C19 C 0.128616980 -0.027752070 0.112764760 C20 C 0.063956990 0.077528080 0.299695130 C21 C 0.034164490 0.035053870 0.276074310 C22 C -0.007101410 0.040921690 0.321382890 C23 C -0.020534610 0.089153320 0.392016430 C24 C 0.009271780 0.132074680 0.416159730 C25 C 0.052381630 0.123915500 0.366352930 C26 C -0.004066690 0.178621010 0.484695060 C27 C -0.046827800 0.187465770 0.535020480 C28 C -0.061896350 0.097234040 0.440121910 C29 C 0.143393910 -0.114740310 -0.005942470 C30 C 0.131005780 -0.166319090 -0.056701120 C31 C 0.059099890 -0.143479730 0.037504840 C32 C 0.180905530 0.021540550 0.757905530 C33 C 0.215613900 0.028527860 0.864824720 C34 C 0.245766070 0.089103890 0.665706630 C35 C 0.111705220 0.161037710 -0.277636150 C36 C 0.132156140 0.196766730 -0.384002980 C37 C 0.188983810 0.203569540 -0.183995700 H1 H 0.235517270 0.134351870 0.380638190 H2 H 0.117982710 0.012826600 0.542930210 H3 H 0.216848310 0.171988230 0.101275690 H4 H 0.077465890 0.094502860 -0.063627190 H5 H 0.009683020 -0.069527320 0.172597890 H6 H 0.161424000 -0.016338790 0.096141190 H7 H -0.030099970 0.009620290 0.304942430 H8 H 0.075051810 0.155493720 0.383408890 H9 H 0.026848680 -0.157471070 0.050502430 H10 H 0.176317810 -0.104422830 -0.024025060 H11 H 0.017862290 0.210811110 0.503199640 H12 H -0.086189410 0.067410500 0.426678650 H13 H -0.104011850 0.148585370 0.541163750 H14 H 0.077749980 -0.213014470 -0.063722080 H15 H 0.186462180 0.241397160 -0.397261570 H16 H 0.219126300 0.221706060 -0.155773230 H17 H 0.081697200 0.144988410 -0.316528070 H18 H 0.271765090 0.069440350 0.879185330 H19 H 0.272174560 0.114767540 0.638054010 H20 H 0.156054040 -0.004903030 0.796243790 N1 N 0.087054560 -0.176703380 -0.028518060 N2 N -0.073652510 0.143010290 0.506264390 N3 N 0.246987560 0.064040220 0.805055750 N4 N 0.171564340 0.216081770 -0.323514130 O1 O -0.062125140 0.226615000 0.596452280 O2 O 0.152610990 -0.200583920 -0.118055540 O3 O 0.221121110 0.008625380 0.994362070 O4 O 0.120345570 0.211776280 -0.513605070 #END data_SH1_01203 loop_ _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 17.4356 _cell_length_b 9.2645 _cell_length_c 21.4693 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.654984230 0.250048530 0.474134630 C2 C 0.599679820 0.167547410 0.431489340 C3 C 0.521168330 0.199537590 0.448012060 C4 C 0.462350220 0.137113790 0.415750160 C5 C 0.478949150 0.040359160 0.365765260 C6 C 0.557828100 0.007654480 0.348869220 C7 C 0.617708050 0.076234200 0.384302580 C8 C 0.599670590 0.332553240 0.516769930 C9 C 0.521162460 0.300583490 0.500229440 C10 C 0.462338150 0.363011570 0.532483550 C11 C 0.478929390 0.459749020 0.582476290 C12 C 0.557805250 0.492435230 0.599388100 C13 C 0.617691400 0.423851760 0.563963650 C14 C 0.710292010 0.151230440 0.509733730 C15 C 0.788802190 0.189490270 0.495911240 C16 C 0.847620740 0.114704930 0.522837560 C17 C 0.831021240 -0.001116110 0.564596120 C18 C 0.752143090 -0.040228090 0.578731480 C19 C 0.692263140 0.041904300 0.549148880 C20 C 0.710294790 0.348853680 0.438528540 C21 C 0.788804070 0.310498470 0.452308020 C22 C 0.847626990 0.385224030 0.425357730 C23 C 0.831034400 0.501079920 0.383616610 C24 C 0.752158780 0.540298410 0.369528100 C25 C 0.692273100 0.458230040 0.399136630 C26 C 0.736721110 0.652673990 0.329030030 C27 C 0.795542410 0.735560210 0.299120430 C28 C 0.888296970 0.580315970 0.355023760 C29 C 0.736697030 -0.152573470 0.619242740 C30 C 0.795512570 -0.235538500 0.649118850 C31 C 0.888278190 -0.080411160 0.593165700 C32 C 0.573272470 -0.086214920 0.300385740 C33 C 0.514456580 -0.155489170 0.264598660 C34 C 0.421691780 -0.025861910 0.331553730 C35 C 0.573242500 0.586285440 0.647880200 C36 C 0.514419670 0.655553840 0.683661620 C37 C 0.421666140 0.525958430 0.616685640 H1 H 0.402889890 0.159356010 0.427238570 H2 H 0.676877520 0.053130670 0.372361000 H3 H 0.402879780 0.340788300 0.520982630 H4 H 0.676859760 0.446938070 0.575913580 H5 H 0.907080960 0.141297120 0.513224110 H6 H 0.633092240 0.014266850 0.559131560 H7 H 0.907085580 0.358553510 0.434936680 H8 H 0.633105050 0.485955130 0.389188120 H9 H 0.948585030 -0.058718000 0.585324940 H10 H 0.678192220 -0.182548460 0.630080800 H11 H 0.678218790 0.682736640 0.318227870 H12 H 0.948602540 0.558542640 0.362830740 H13 H 0.913329570 0.746199390 0.295205100 H14 H 0.913299200 -0.246329160 0.652970550 H15 H 0.396632160 0.664516480 0.688290790 H16 H 0.361361180 0.507818270 0.607306390 H17 H 0.631744680 0.611342050 0.660844520 H18 H 0.396668610 -0.164456200 0.259958980 H19 H 0.361385240 -0.007714930 0.340924270 H20 H 0.631776420 -0.111284330 0.287430890 N1 N 0.870997840 -0.188817400 0.632255830 N2 N 0.871024340 0.688748710 0.315946230 N3 N 0.438971010 -0.116435440 0.284769130 N4 N 0.438938270 0.616518550 0.663476460 O1 O 0.788819460 0.836314680 0.262803690 O2 O 0.788783060 -0.336298140 0.685429640 O3 O 0.521187170 -0.239651250 0.221121820 O4 O 0.521141150 0.739691020 0.727142600 #END data_SH1_01204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.7803 _cell_length_b 66.8069 _cell_length_c 9.0718 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.512862640 0.578826270 0.646569750 C2 C 0.550724050 0.571860760 0.770081360 C3 C 0.579740700 0.554124890 0.725090300 C4 C 0.615803560 0.545383000 0.819028540 C5 C 0.624584960 0.553865730 0.961495300 C6 C 0.595528620 0.571715050 1.007536030 C7 C 0.557986550 0.580351880 0.904482140 C8 C 0.523357680 0.563174390 0.526260350 C9 C 0.562986140 0.548806670 0.575787070 C10 C 0.578348790 0.533494460 0.485250820 C11 C 0.555053210 0.531796430 0.341832340 C12 C 0.515144580 0.546201450 0.291235160 C13 C 0.500332300 0.562052790 0.390824030 C14 C 0.453545520 0.579928320 0.694132870 C15 C 0.432859310 0.599941200 0.672876260 C16 C 0.380563360 0.604246250 0.708398920 C17 C 0.346609080 0.588882240 0.766458980 C18 C 0.367149570 0.568705040 0.788143600 C19 C 0.422527940 0.564943550 0.749007160 C20 C 0.523831960 0.600344310 0.595831780 C21 C 0.475898660 0.612442860 0.612688110 C22 C 0.476780570 0.632195180 0.573848970 C23 C 0.525237310 0.640770310 0.516696520 C24 C 0.573636570 0.628685690 0.499419080 C25 C 0.570600140 0.607955250 0.541927330 C26 C 0.620357190 0.637139380 0.443976680 C27 C 0.624153520 0.657737790 0.401099510 C28 C 0.528415770 0.660672610 0.475678260 C29 C 0.333924320 0.553935040 0.844435880 C30 C 0.278718920 0.557394020 0.884024460 C31 C 0.293380790 0.592398820 0.804249400 C32 C 0.604330000 0.579808030 1.145761310 C33 C 0.641519080 0.571424410 1.249804890 C34 C 0.660587830 0.545640530 1.060985060 C35 C 0.492837320 0.544420910 0.152125760 C36 C 0.507069440 0.528750410 0.051490770 C37 C 0.569105760 0.516604240 0.245662490 H1 H 0.638107850 0.532055110 0.787887230 H2 H 0.535957040 0.593667060 0.936913520 H3 H 0.608032750 0.522508690 0.519823000 H4 H 0.470630190 0.572933320 0.354981610 H5 H 0.364050900 0.619157550 0.693490360 H6 H 0.438546590 0.549984740 0.764435550 H7 H 0.441324270 0.641603600 0.585432590 H8 H 0.606298310 0.598713350 0.529799120 H9 H 0.274751410 0.606975810 0.791744840 H10 H 0.348812620 0.538868620 0.860993070 H11 H 0.656602550 0.628277100 0.430679250 H12 H 0.494335500 0.670761460 0.484809860 H13 H 0.576502680 0.682936690 0.392497690 H14 H 0.223419310 0.580370870 0.886031160 H15 H 0.557068250 0.504193900 0.041651790 H16 H 0.598475700 0.505228440 0.274212990 H17 H 0.463101900 0.555062200 0.113395550 H18 H 0.694493500 0.547811860 1.266462200 H19 H 0.683942070 0.532355380 1.035920990 H20 H 0.582915820 0.593090080 1.181113710 N1 N 0.262359410 0.577661010 0.858637310 N2 N 0.574536180 0.668343810 0.422250190 N3 N 0.668043200 0.553936040 1.194292260 N4 N 0.546542770 0.515372210 0.111362650 O1 O 0.662935290 0.666773990 0.351192500 O2 O 0.245819900 0.545607880 0.934331220 O3 O 0.652525160 0.577226520 1.373949410 O4 O 0.490177630 0.525697270 -0.073024410 #END data_SH1_01205 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 27.6617 _cell_length_b 9.1582 _cell_length_c 32.7062 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.096855050 0.776810940 0.383501760 C2 C 0.113107120 0.658619830 0.413747390 C3 C 0.106378760 0.708236760 0.455293990 C4 C 0.118605070 0.619468480 0.487225000 C5 C 0.138016600 0.477809830 0.479280400 C6 C 0.144888350 0.427128090 0.437544650 C7 C 0.131433930 0.524808730 0.404990400 C8 C 0.080130860 0.899205230 0.412213180 C9 C 0.086183320 0.855551240 0.454354690 C10 C 0.073455420 0.948796090 0.485124540 C11 C 0.054191830 1.089199580 0.475379490 C12 C 0.047997990 1.133886440 0.433035320 C13 C 0.061963070 1.031650800 0.401756810 C14 C 0.136925330 0.824500390 0.353970660 C15 C 0.121825360 0.802132010 0.312147540 C16 C 0.152218860 0.837541950 0.280758420 C17 C 0.198846730 0.896623000 0.289542760 C18 C 0.214290040 0.919448060 0.331561470 C19 C 0.180928070 0.880354670 0.363520370 C20 C 0.057255920 0.724877450 0.354075850 C21 C 0.073041670 0.741124350 0.312211890 C22 C 0.043160130 0.701150030 0.280901220 C23 C -0.003615470 0.643386120 0.289807220 C24 C -0.019750310 0.626722560 0.331866860 C25 C 0.013089800 0.670467130 0.363739860 C26 C -0.065120500 0.570644510 0.340155540 C27 C -0.098296310 0.526514030 0.308850350 C28 C -0.035326000 0.601158750 0.259330790 C29 C 0.259522790 0.976744180 0.339732870 C30 C 0.293214420 1.016283440 0.308340890 C31 C 0.231055910 0.934407070 0.258983280 C32 C 0.163720760 0.289743210 0.430188380 C33 C 0.177319690 0.191020980 0.462181930 C34 C 0.151011410 0.383474300 0.510414840 C35 C 0.029304570 1.270105460 0.423932340 C36 C 0.015207790 1.373305820 0.454637700 C37 C 0.040715060 1.187900200 0.505282060 H1 H 0.113906440 0.654153350 0.518708650 H2 H 0.136301630 0.488861180 0.373669910 H3 H 0.077641290 0.918630420 0.517021990 H4 H 0.057604180 1.063092510 0.370005840 H5 H 0.141743010 0.821794170 0.249082160 H6 H 0.191824800 0.896601770 0.395041960 H7 H 0.054156830 0.712255520 0.249197050 H8 H 0.001671620 0.658842210 0.395289620 H9 H 0.222560380 0.921113430 0.226853070 H10 H 0.271367730 0.994173640 0.370898030 H11 H -0.077480870 0.557790300 0.371351880 H12 H -0.026301680 0.609746440 0.227177930 H13 H -0.102105340 0.516469190 0.246079070 H14 H 0.298055160 1.017143720 0.245557830 H15 H 0.012916890 1.390865220 0.517332270 H16 H 0.044083980 1.163745660 0.537592520 H17 H 0.024548170 1.304436630 0.392518100 H18 H 0.178611510 0.182433320 0.525044010 H19 H 0.147127290 0.412217560 0.542387720 H20 H 0.168979140 0.250960950 0.399240890 N1 N 0.274692450 0.989783400 0.268134470 N2 N -0.079114470 0.547138150 0.268595350 N3 N 0.169191840 0.250814730 0.502049940 N4 N 0.022686730 1.319250170 0.495231830 O1 O -0.138946020 0.475948360 0.312488080 O2 O 0.333807400 1.067347990 0.311873120 O3 O 0.194172750 0.068099210 0.459379480 O4 O -0.001579360 1.495715640 0.450270540 #END data_SH1_01206 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 25.1442 _cell_length_b 16.5088 _cell_length_c 23.9575 _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 0.063754280 0.251222650 0.868080210 C2 C 0.054692140 0.160657150 0.857442230 C3 C 0.003757510 0.147892210 0.830946980 C4 C -0.012348580 0.071242340 0.817701790 C5 C 0.021386760 0.004065230 0.830186960 C6 C 0.072706120 0.016447960 0.856847620 C7 C 0.087824310 0.098379100 0.869943370 C8 C 0.012557680 0.288803600 0.844832750 C9 C -0.022041360 0.226360810 0.823222340 C10 C -0.070021980 0.246664030 0.800431410 C11 C -0.085679930 0.329736990 0.798120190 C12 C -0.051064040 0.392913150 0.819788930 C13 C -0.000939110 0.368346850 0.843380070 C14 C 0.073458680 0.271391740 0.929734760 C15 C 0.124160130 0.311406780 0.936451480 C16 C 0.140752970 0.334781900 0.988300130 C17 C 0.107749970 0.319453290 1.035639370 C18 C 0.056668810 0.279212310 1.029198050 C19 C 0.041021470 0.255790970 0.973695720 C20 C 0.114317560 0.284021090 0.840306690 C21 C 0.149180440 0.319137580 0.881691860 C22 C 0.196689600 0.352063050 0.865881970 C23 C 0.211601120 0.351521730 0.808373750 C24 C 0.176716080 0.316286610 0.766486600 C25 C 0.127103230 0.282393180 0.785299160 C26 C 0.191543050 0.316067150 0.710902350 C27 C 0.240748480 0.349497900 0.691390950 C28 C 0.259201900 0.383974010 0.790037400 C29 C 0.025010150 0.264662300 1.075319900 C30 C 0.039908870 0.287515400 1.130870210 C31 C 0.122550020 0.341807300 1.089058340 C32 C 0.105070400 -0.049033000 0.868763130 C33 C 0.090706480 -0.130989690 0.856048590 C34 C 0.007093650 -0.074775790 0.817715460 C35 C -0.066609050 0.473184240 0.817341270 C36 C -0.116331130 0.498794140 0.794024740 C37 C -0.133776030 0.353725330 0.775518880 H1 H -0.050417370 0.060033840 0.797787900 H2 H 0.125958770 0.108772830 0.889830540 H3 H -0.096732490 0.200916040 0.783911870 H4 H 0.025391500 0.414628620 0.859746110 H5 H 0.178661200 0.364932010 0.994464280 H6 H 0.003058630 0.225706600 0.968090010 H7 H 0.223584470 0.378810100 0.896148800 H8 H 0.100579190 0.255861120 0.754648570 H9 H 0.159902680 0.372055970 1.097701950 H10 H -0.013080010 0.234758280 1.070981620 H11 H 0.165870970 0.289994030 0.679392970 H12 H 0.287574600 0.411433540 0.818344350 H13 H 0.307161000 0.406522310 0.722617180 H14 H 0.101866540 0.343207330 1.171813360 H15 H -0.182787840 0.449341140 0.757262730 H16 H -0.161996260 0.310752250 0.758432980 H17 H -0.041142380 0.520674000 0.833351040 H18 H 0.028828510 -0.194369670 0.820655350 H19 H -0.030389860 -0.089571170 0.797854710 H20 H 0.143342770 -0.040482520 0.888597850 N1 N 0.090707390 0.326629010 1.132835050 N2 N 0.272214070 0.382623700 0.735675320 N3 N 0.039618440 -0.136821940 0.829939200 N4 N -0.147480960 0.432319260 0.773884190 O1 O 0.257923650 0.352704790 0.643732140 O2 O 0.015407930 0.277859120 1.174407800 O3 O 0.115850560 -0.193113220 0.864549120 O4 O -0.134149210 0.567354700 0.789653500 #END data_SH1_01207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.0709 _cell_length_b 14.4478 _cell_length_c 29.2087 _cell_angle_alpha 90.0 _cell_angle_beta 128.158 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294856980 0.694676180 0.955915340 C2 C 0.353401550 0.678558930 0.926416540 C3 C 0.479839730 0.655991440 0.969379480 C4 C 0.549465430 0.638910350 0.952417670 C5 C 0.496596000 0.643508810 0.892144060 C6 C 0.369399410 0.666176940 0.848655780 C7 C 0.299971800 0.683567650 0.868778050 C8 C 0.401362480 0.678905130 1.020305420 C9 C 0.509206210 0.656197300 1.026870380 C10 C 0.615113180 0.639367570 1.080941210 C11 C 0.618463980 0.644349130 1.130746120 C12 C 0.510280400 0.667165380 1.124473540 C13 C 0.401007190 0.684298290 1.066573170 C14 C 0.237374740 0.790771200 0.943668360 C15 C 0.110506540 0.782324670 0.916858250 C16 C 0.041685700 0.859923220 0.902228050 C17 C 0.095828760 0.949120100 0.913585470 C18 C 0.223465650 0.958157270 0.940560690 C19 C 0.292002320 0.874284440 0.955132280 C20 C 0.187278430 0.630458240 0.933257000 C21 C 0.079829530 0.684159460 0.910481010 C22 C -0.026898950 0.640468490 0.887968700 C23 C -0.031505340 0.541706030 0.887102100 C24 C 0.076272600 0.487200830 0.909949650 C25 C 0.186455860 0.536553740 0.933192920 C26 C 0.070818280 0.391584310 0.908894270 C27 C -0.037988050 0.341255300 0.885939150 C28 C -0.137059660 0.493890350 0.864832140 C29 C 0.275009730 1.044871710 0.951374690 C30 C 0.208268330 1.129107220 0.937178170 C31 C 0.030492510 1.029943990 0.899698520 C32 C 0.319097480 0.670458270 0.790395310 C33 C 0.386738810 0.653377570 0.769545870 C34 C 0.562797500 0.626881440 0.872538430 C35 C 0.514508890 0.671800510 1.172993740 C36 C 0.622396380 0.654978220 1.230950480 C37 C 0.723141020 0.627978100 1.186476640 H1 H 0.644646610 0.621815810 0.983826600 H2 H 0.204969370 0.700569120 0.836965110 H3 H 0.697365710 0.622172090 1.087043580 H4 H 0.319440000 0.701414730 1.061055450 H5 H -0.053796920 0.855456580 0.882046050 H6 H 0.387313610 0.879675530 0.975272830 H7 H -0.108877580 0.679209900 0.870594020 H8 H 0.267740120 0.497050240 0.950427770 H9 H -0.065006920 1.029702450 0.879512840 H10 H 0.369927790 1.052363160 0.971437580 H11 H 0.150509610 0.350365820 0.925787870 H12 H -0.221548040 0.528896260 0.846926970 H13 H -0.216489270 0.366492000 0.848161280 H14 H 0.035228130 1.171770210 0.900561730 H15 H 0.800753010 0.621050990 1.273207420 H16 H 0.807850290 0.610557860 1.195177390 H17 H 0.434505840 0.688725500 1.168804490 H18 H 0.559884780 0.619410270 0.801599660 H19 H 0.658050530 0.609533170 0.901883270 H20 H 0.224518570 0.687266370 0.757675730 N1 N 0.083774020 1.112932670 0.910882400 N2 N -0.138776640 0.400943420 0.864563280 N3 N 0.510712610 0.631694310 0.815571190 N4 N 0.723675090 0.633134230 1.232545370 O1 O -0.053503840 0.257571870 0.882742520 O2 O 0.243853380 1.208910940 0.944613520 O3 O 0.352253230 0.655158680 0.719550350 O4 O 0.636813060 0.657089400 1.276700070 #END data_SH1_01208 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.207 _cell_length_b 13.4412 _cell_length_c 24.8151 _cell_angle_alpha 90.0 _cell_angle_beta 66.1702 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152239800 1.125325330 0.291777540 C2 C 0.164520410 1.136409760 0.226292020 C3 C 0.129210250 1.214769180 0.218154080 C4 C 0.133308910 1.237189810 0.162916950 C5 C 0.172591760 1.182824920 0.113455170 C6 C 0.208270360 1.103862380 0.121306980 C7 C 0.202327200 1.083151100 0.180395070 C8 C 0.106148850 1.205716150 0.320160250 C9 C 0.093470200 1.257212380 0.275632150 C10 C 0.053411900 1.332075460 0.291412490 C11 C 0.024268330 1.358984420 0.352006940 C12 C 0.036805110 1.307484820 0.397066690 C13 C 0.079356300 1.229156340 0.378148480 C14 C 0.131920340 1.020658310 0.315903170 C15 C 0.170369820 0.978562340 0.340044320 C16 C 0.160190260 0.885327710 0.363980060 C17 C 0.111452680 0.829974700 0.364975260 C18 C 0.072564780 0.871865570 0.340763010 C19 C 0.085195670 0.970361370 0.316049840 C20 C 0.206383110 1.138515360 0.304740840 C21 C 0.215967250 1.050728760 0.333207340 C22 C 0.262128390 1.046657780 0.348694280 C23 C 0.300706390 1.129472480 0.336587320 C24 C 0.291333830 1.218076450 0.307950660 C25 C 0.242070630 1.218644570 0.292531070 C26 C 0.328962690 1.297862700 0.296419820 C27 C 0.378213950 1.298663760 0.311431730 C28 C 0.348104440 1.129385250 0.351283810 C29 C 0.025485250 0.817630580 0.341952280 C30 C 0.012220630 0.719519690 0.366350900 C31 C 0.099081200 0.735338160 0.388655170 C32 C 0.246171080 1.051661900 0.073106700 C33 C 0.252680880 1.071200560 0.013984080 C34 C 0.178500030 1.202357580 0.056590410 C35 C 0.008337070 1.334137120 0.455625610 C36 C -0.034133810 1.411873390 0.475292180 C37 C -0.016651090 1.434144550 0.370462650 H1 H 0.107268290 1.295700920 0.155625030 H2 H 0.228590240 1.024520380 0.187093710 H3 H 0.043107700 1.371912060 0.258819200 H4 H 0.089264070 1.189921410 0.411137610 H5 H 0.188415180 0.852024970 0.382395390 H6 H 0.056671520 1.002803000 0.297785290 H7 H 0.270282900 0.981591060 0.370118770 H8 H 0.234393620 1.284097870 0.271151840 H9 H 0.125712780 0.698412130 0.407636520 H10 H -0.003726970 0.848124700 0.324052530 H11 H 0.322379470 1.364161890 0.275123700 H12 H 0.358369330 1.066540240 0.372710380 H13 H 0.418301640 1.207625680 0.350272940 H14 H 0.044195610 0.615692460 0.406435030 H15 H -0.073312540 1.513037990 0.440888100 H16 H -0.028667930 1.476393720 0.339916430 H17 H 0.017347480 1.296281370 0.489509420 H18 H 0.219846220 1.164835910 -0.030621850 H19 H 0.153650440 1.259848800 0.046684010 H20 H 0.272923760 0.992755320 0.078465780 N1 N 0.052926620 0.684969590 0.389005470 N2 N 0.383686780 1.208337420 0.339360260 N3 N 0.215799620 1.150024930 0.010877240 N4 N -0.043393620 1.457898000 0.427764570 O1 O 0.414133310 1.364314250 0.303475700 O2 O -0.027806970 0.664991700 0.369790290 O3 O 0.284492410 1.030284550 -0.031623400 O4 O -0.061838040 1.441651850 0.525408840 #END data_SH1_01209 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.8664 _cell_length_b 13.3083 _cell_length_c 18.5377 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133815300 0.561740890 0.848559770 C2 C 0.174260930 0.571452690 0.822620640 C3 C 0.195750920 0.485164030 0.845171710 C4 C 0.232664350 0.478497940 0.827674600 C5 C 0.249800760 0.557133950 0.787091790 C6 C 0.228347010 0.644206650 0.764205850 C7 C 0.189557300 0.647620680 0.784010470 C8 C 0.134506420 0.460700580 0.888328940 C9 C 0.171407430 0.417343550 0.885402920 C10 C 0.178242390 0.326880640 0.917611320 C11 C 0.148764660 0.275654260 0.954052370 C12 C 0.111554090 0.318833730 0.957218790 C13 C 0.105805390 0.414301510 0.922438290 C14 C 0.121216600 0.649542490 0.896283630 C15 C 0.088943080 0.698059020 0.865260070 C16 C 0.073103610 0.778515380 0.899238730 C17 C 0.088609840 0.814189130 0.965399620 C18 C 0.121087850 0.765730520 0.996946810 C19 C 0.136731310 0.681267580 0.959027890 C20 C 0.105281640 0.565277730 0.786988890 C21 C 0.079186300 0.646463210 0.798333680 C22 C 0.051291680 0.663173210 0.749618410 C23 C 0.048120260 0.600071880 0.687624070 C24 C 0.074281840 0.518215260 0.675849900 C25 C 0.103161420 0.503755320 0.728772670 C26 C 0.070963550 0.457554560 0.615623940 C27 C 0.042415020 0.470788770 0.562375120 C28 C 0.020445390 0.613575160 0.636590710 C29 C 0.135884020 0.800873170 1.061046610 C30 C 0.120704690 0.884814160 1.099552170 C31 C 0.073711330 0.895274020 1.002087660 C32 C 0.245215700 0.719950120 0.724927550 C33 C 0.283776100 0.717879280 0.704718890 C34 C 0.287046370 0.554301380 0.767901290 C35 C 0.083202700 0.268594730 0.992645390 C36 C 0.088390410 0.173544340 1.027568820 C37 C 0.154107840 0.183942060 0.987572200 H1 H 0.249417870 0.414479800 0.843964150 H2 H 0.173120950 0.711978990 0.767405620 H3 H 0.205710570 0.292709600 0.916185240 H4 H 0.078236580 0.447653040 0.924247530 H5 H 0.048853970 0.816277410 0.877057110 H6 H 0.160958970 0.644192170 0.981743360 H7 H 0.031336850 0.723644840 0.756895180 H8 H 0.122921270 0.443070990 0.720887600 H9 H 0.049540490 0.935821890 0.982517670 H10 H 0.160050050 0.765340780 1.084985770 H11 H 0.090289460 0.396426310 0.606350440 H12 H -0.000217880 0.672660000 0.641045010 H13 H -0.002229230 0.563523510 0.541663760 H14 H 0.077780140 0.986673440 1.090742090 H15 H 0.130032980 0.070281130 1.045873130 H16 H 0.180904930 0.146328500 0.987890340 H17 H 0.055407610 0.300074950 0.995318320 H18 H 0.329739350 0.626649900 0.715881100 H19 H 0.305101570 0.492333500 0.782664550 H20 H 0.229499990 0.785077590 0.707626140 N1 N 0.088872330 0.927223040 1.064236490 N2 N 0.018127390 0.553080710 0.578774810 N3 N 0.302439430 0.629349000 0.729700940 N4 N 0.125867030 0.137426390 1.021458140 O1 O 0.036794040 0.422280080 0.507479360 O2 O 0.131330070 0.922220480 1.156125600 O3 O 0.301548110 0.779916200 0.670385180 O4 O 0.065618880 0.122625800 1.060227810 #END data_SH1_01210 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.675 _cell_length_b 13.8727 _cell_length_c 30.0554 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546108550 0.238589130 0.382088770 C2 C 0.498526570 0.298413860 0.347078970 C3 C 0.551578160 0.312566040 0.308313790 C4 C 0.521460340 0.364176080 0.272938570 C5 C 0.437481230 0.403904030 0.274539130 C6 C 0.383719450 0.389952490 0.313443230 C7 C 0.418435940 0.335020790 0.349823210 C8 C 0.631989140 0.220096950 0.359176190 C9 C 0.633299600 0.264604700 0.315719980 C10 C 0.704151650 0.256952440 0.289495420 C11 C 0.776642870 0.204834390 0.305276400 C12 C 0.775785820 0.159849470 0.348977960 C13 C 0.699601100 0.170029790 0.375310000 C14 C 0.554781130 0.290057880 0.427023110 C15 C 0.516767560 0.232777680 0.461935180 C16 C 0.517437920 0.265386200 0.504818510 C17 C 0.555844780 0.356148640 0.514860200 C18 C 0.594233060 0.414190140 0.479894790 C19 C 0.591849530 0.376612140 0.435265420 C20 C 0.499114570 0.145788600 0.395073030 C21 C 0.482678130 0.144438110 0.442370870 C22 C 0.441225130 0.067897620 0.461081920 C23 C 0.414341200 -0.010477720 0.433663310 C24 C 0.430663880 -0.009619930 0.386034640 C25 C 0.474568850 0.072681740 0.367957650 C26 C 0.404346690 -0.085889360 0.359780500 C27 C 0.360572030 -0.168392180 0.377166220 C28 C 0.372136510 -0.089732880 0.450823460 C29 C 0.631267660 0.501985700 0.489979830 C30 C 0.634246290 0.540567420 0.534184760 C31 C 0.558349090 0.392638240 0.557659940 C32 C 0.302486550 0.428745400 0.314653610 C33 C 0.266846310 0.483610650 0.278781240 C34 C 0.403767660 0.456736970 0.239706070 C35 C 0.846331000 0.109530660 0.363940720 C36 C 0.922705140 0.098628750 0.338216460 C37 C 0.850013810 0.194804220 0.280146780 H1 H 0.560034310 0.375836870 0.243434620 H2 H 0.379256100 0.323875180 0.379109550 H3 H 0.706750490 0.289715780 0.256729080 H4 H 0.697804400 0.136966020 0.407988570 H5 H 0.489314760 0.223743980 0.531643820 H6 H 0.620157720 0.418907160 0.408758610 H7 H 0.428107110 0.065139080 0.496518230 H8 H 0.487302140 0.074564880 0.332505770 H9 H 0.531322010 0.354258200 0.585722620 H10 H 0.660019950 0.545742070 0.464203240 H11 H 0.416176800 -0.085964780 0.324296190 H12 H 0.357336440 -0.096385150 0.485909470 H13 H 0.316680020 -0.220199610 0.437097360 H14 H 0.596447530 0.504417620 0.597592610 H15 H 0.970743970 0.138390650 0.277199610 H16 H 0.856222510 0.225949210 0.247239710 H17 H 0.846353760 0.075779500 0.396413920 H18 H 0.300380760 0.531882460 0.216448520 H19 H 0.439320790 0.470657420 0.209458320 H20 H 0.261950610 0.418782410 0.343448040 N1 N 0.594907130 0.478243110 0.566147160 N2 N 0.347565290 -0.162438290 0.424245990 N3 N 0.324559400 0.493278480 0.242117700 N4 N 0.917261390 0.145361130 0.295828740 O1 O 0.334502790 -0.239436360 0.357352420 O2 O 0.664966300 0.616640260 0.546953620 O3 O 0.196469720 0.521049260 0.276138270 O4 O 0.988423890 0.056179910 0.347905650 #END data_SH1_01211 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 30.2289 _cell_length_b 28.3244 _cell_length_c 10.5586 _cell_angle_alpha 90.0 _cell_angle_beta 69.5535 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249994780 0.837537500 0.125002290 C2 C 0.249988560 0.795427210 0.216325300 C3 C 0.249984530 0.811743260 0.345980420 C4 C 0.249982400 0.779883120 0.443103700 C5 C 0.249988800 0.730517750 0.415677050 C6 C 0.249990840 0.713834730 0.285417060 C7 C 0.249988300 0.748830670 0.186545650 C8 C 0.249995190 0.879637500 0.216351070 C9 C 0.249985410 0.863307950 0.345999750 C10 C 0.249982620 0.895158870 0.443146880 C11 C 0.249984360 0.944526790 0.415757720 C12 C 0.249994670 0.961222570 0.285501370 C13 C 0.250002540 0.926236720 0.186595050 C14 C 0.292099590 0.837534340 -0.008438670 C15 C 0.275778570 0.837517360 -0.121761260 C16 C 0.307636130 0.837507020 -0.250751100 C17 C 0.357002200 0.837519330 -0.272712110 C18 C 0.373689160 0.837539670 -0.159147880 C19 C 0.338696530 0.837544850 -0.025269860 C20 C 0.207889850 0.837539120 0.075776820 C21 C 0.224214000 0.837518530 -0.070193430 C22 C 0.192359840 0.837507930 -0.135470960 C23 C 0.142993480 0.837511500 -0.058698790 C24 C 0.126302470 0.837533290 0.088243310 C25 C 0.161291590 0.837550960 0.152140440 C26 C 0.078413800 0.837530460 0.161630440 C27 C 0.043073090 0.837509040 0.099842580 C28 C 0.109208910 0.837490840 -0.119469020 C29 C 0.421576650 0.837555050 -0.181534870 C30 C 0.456920930 0.837546030 -0.314006880 C31 C 0.390790330 0.837519530 -0.401054060 C32 C 0.250002330 0.665947720 0.259892210 C33 C 0.250007390 0.630600430 0.357003920 C34 C 0.249992810 0.696727300 0.510216530 C35 C 0.249992210 1.009112040 0.260021690 C36 C 0.249985810 1.044449250 0.357170740 C37 C 0.249982180 0.978308100 0.510326850 H1 H 0.249979800 0.791227430 0.541296750 H2 H 0.249986960 0.737042120 0.088836750 H3 H 0.249974320 0.883805640 0.541337780 H4 H 0.250012310 0.938032100 0.088881670 H5 H 0.296289300 0.837491820 -0.337590830 H6 H 0.350485160 0.837555740 0.060650290 H7 H 0.203709620 0.837492270 -0.245007410 H8 H 0.149497500 0.837572710 0.261641490 H9 H 0.381534690 0.837508620 -0.491383300 H10 H 0.434367730 0.837573570 -0.097717220 H11 H 0.065618110 0.837545670 0.271033870 H12 H 0.118468290 0.837470990 -0.228313470 H13 H 0.038499820 0.837467200 -0.090088160 H14 H 0.461501400 0.837530240 -0.513091570 H15 H 0.249984650 1.049015970 0.551677940 H16 H 0.249979580 0.969045250 0.609910470 H17 H 0.250000140 1.021910660 0.163410450 H18 H 0.250004460 0.626015520 0.551511800 H19 H 0.249989420 0.705980800 0.609807330 H20 H 0.250002270 0.653157480 0.163280800 N1 N 0.436998410 0.837533830 -0.418732390 N2 N 0.063000270 0.837487770 -0.044732040 N3 N 0.250002220 0.650519790 0.481664130 N4 N 0.249979170 1.024518070 0.481817430 O1 O 0.000133480 0.837502950 0.153889220 O2 O 0.499858940 0.837546940 -0.345837570 O3 O 0.250014200 0.587661050 0.345874000 O4 O 0.249987270 1.087386450 0.346078690 #END data_SH1_01212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.5178 _cell_length_b 8.7916 _cell_length_c 38.6508 _cell_angle_alpha 90.0 _cell_angle_beta 46.5082 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293697390 1.197292480 0.110367090 C2 C 0.363937980 1.250439390 0.086542770 C3 C 0.410142760 1.232410160 0.035423410 C4 C 0.475757990 1.273044870 0.007147590 C5 C 0.498279440 1.333234770 0.028393190 C6 C 0.452062130 1.351711290 0.079817720 C7 C 0.383460250 1.307211990 0.108021540 C8 C 0.304729440 1.146991200 0.067395250 C9 C 0.373886650 1.169074970 0.023698360 C10 C 0.394704100 1.131460660 -0.019063910 C11 C 0.347799720 1.070398610 -0.020267140 C12 C 0.278114970 1.047854070 0.023568570 C13 C 0.258723490 1.089276580 0.067685080 C14 C 0.265977080 1.070492510 0.147138490 C15 C 0.203306060 1.117122020 0.193244440 C16 C 0.169869530 1.020759730 0.231316740 C17 C 0.197192490 0.874145660 0.225244130 C18 C 0.260243710 0.826431550 0.178944540 C19 C 0.293502350 0.932164030 0.139981370 C20 C 0.240151410 1.321279000 0.140394250 C21 C 0.187493180 1.270689540 0.189115210 C22 C 0.134518450 1.364072920 0.222087160 C23 C 0.131569290 1.511513210 0.208112680 C24 C 0.184383310 1.563203140 0.159140860 C25 C 0.239095090 1.460501570 0.125776620 C26 C 0.181043240 1.706221030 0.145983600 C27 C 0.127008260 1.810001400 0.178677770 C28 C 0.079156060 1.610697830 0.239990060 C29 C 0.286263760 0.684187880 0.173449340 C30 C 0.253897620 0.577439960 0.211798800 C31 C 0.165487780 0.772060610 0.262525680 C32 C 0.474393760 1.410099660 0.100030460 C33 C 0.542461770 1.454995900 0.072549240 C34 C 0.564107350 1.376182350 0.001499120 C35 C 0.233096750 0.988649740 0.022004220 C36 C 0.251460430 0.946764240 -0.021549950 C37 C 0.366113030 1.030371830 -0.062525520 H1 H 0.511463180 1.260632800 -0.031337220 H2 H 0.348279950 1.320188810 0.146431380 H3 H 0.446367180 1.146943100 -0.052388430 H4 H 0.206962980 1.073254100 0.100734080 H5 H 0.122717770 1.053057880 0.266317130 H6 H 0.340580060 0.898548040 0.105192040 H7 H 0.094327390 1.328776920 0.258904580 H8 H 0.278932160 1.497105950 0.089097680 H9 H 0.118352210 0.798103960 0.298203840 H10 H 0.333154130 0.647560080 0.139140810 H11 H 0.220088740 1.745799450 0.109627920 H12 H 0.037704750 1.581611000 0.277152470 H13 H 0.039101390 1.820674650 0.249448200 H14 H 0.168779530 0.560819700 0.283296130 H15 H 0.334783020 0.944156930 -0.093715550 H16 H 0.416929850 1.043291390 -0.096836000 H17 H 0.181119630 0.971417480 0.054422750 H18 H 0.632219660 1.463634140 0.002463550 H19 H 0.601904250 1.366362180 -0.037021470 H20 H 0.440407170 1.424319940 0.138266230 N1 N 0.192341240 0.634866530 0.255788540 N2 N 0.077679390 1.748759250 0.225859370 N3 N 0.583909300 1.432467410 0.022437950 N4 N 0.320927660 0.973185220 -0.062600130 O1 O 0.118785580 1.938062230 0.171180150 O2 O 0.272006510 0.449732660 0.211174040 O3 O 0.567714460 1.507543260 0.086375020 O4 O 0.216329050 0.893852510 -0.027251370 #END data_SH1_01213 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 19.6172 _cell_length_b 21.0796 _cell_length_c 13.8657 _cell_angle_alpha 90.0 _cell_angle_beta 102.4561 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030166710 0.911334030 0.797736650 C2 C -0.026535660 0.933039750 0.709653280 C3 C -0.022641860 0.896705390 0.622649530 C4 C -0.068609090 0.908387840 0.535429670 C5 C -0.120344160 0.956593710 0.530866070 C6 C -0.124580320 0.993352750 0.618132740 C7 C -0.074948070 0.979195450 0.708209690 C8 C 0.066851420 0.858730720 0.751738970 C9 C 0.034539060 0.851200600 0.648421270 C10 C 0.059220590 0.806658110 0.593046010 C11 C 0.116967180 0.767729150 0.637836240 C12 C 0.149752650 0.775039240 0.741782480 C13 C 0.121791440 0.822649460 0.796874970 C14 C 0.079445170 0.964934900 0.843754160 C15 C 0.078395030 0.972094790 0.947054410 C16 C 0.118740120 1.017398510 1.002439140 C17 C 0.161808630 1.057477050 0.957681590 C18 C 0.163137370 1.050542950 0.853754310 C19 C 0.119669780 1.002106830 0.798645540 C20 C 0.000887320 0.888635970 0.885797610 C21 C 0.030289380 0.925375880 0.972798420 C22 C 0.011194990 0.912957150 1.059993350 C23 C -0.037857620 0.863592040 1.064527250 C24 C -0.067666870 0.826416370 0.977266140 C25 C -0.045832020 0.841372290 0.887221600 C26 C -0.115139130 0.778718340 0.982459040 C27 C -0.137498610 0.763149840 1.071387090 C28 C -0.059046280 0.848997320 1.150789530 C29 C 0.205038360 1.089601380 0.811134500 C30 C 0.248637310 1.138062150 0.864775640 C31 C 0.203684170 1.104084390 1.010215030 C32 C -0.174879990 1.039936080 0.612906250 C33 C -0.224707120 1.054702980 0.523942120 C34 C -0.168164060 0.970421160 0.444569850 C35 C 0.205647180 0.737088790 0.784436960 C36 C 0.234191620 0.689466900 0.730808200 C37 C 0.144072190 0.721919770 0.585317890 H1 H -0.066782590 0.881764180 0.469031290 H2 H -0.077323480 1.006126350 0.774035380 H3 H 0.035872360 0.800059550 0.515305420 H4 H 0.145578930 0.828778150 0.874484360 H5 H 0.118888220 1.023741890 1.080166910 H6 H 0.119981390 0.996248370 0.721045720 H7 H 0.032517120 0.939863990 1.126388740 H8 H -0.067509370 0.814138710 0.821403240 H9 H 0.205941080 1.112555130 1.087927210 H10 H 0.206414120 1.084830490 0.733845430 H11 H -0.137637830 0.750769040 0.917944320 H12 H -0.039525900 0.874250540 1.219252960 H13 H -0.120514580 0.791947460 1.216417570 H14 H 0.274190140 1.175130050 1.005248940 H15 H 0.217957540 0.652531640 0.590323040 H16 H 0.122894260 0.713245190 0.507593400 H17 H 0.230425000 0.742144400 0.861741320 H18 H -0.251091390 1.025841940 0.378882010 H19 H -0.168809830 0.945405410 0.376100910 H20 H -0.178485350 1.067566180 0.677423870 N1 N 0.243685510 1.141109770 0.966209700 N2 N -0.105283210 0.802309060 1.152919500 N3 N -0.216271480 1.016033100 0.442408050 N4 N 0.198435540 0.685963480 0.629357010 O1 O -0.178781550 0.722373110 1.084670790 O2 O 0.287480670 1.175084000 0.835184590 O3 O -0.271100180 1.094481750 0.510629620 O4 O 0.283022260 0.653455410 0.760420580 #END data_SH1_01214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.6389 _cell_length_b 21.6389 _cell_length_c 21.6389 _cell_angle_alpha 115.1671 _cell_angle_beta 115.1671 _cell_angle_gamma 115.1671 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.786058760 0.976130640 0.559476740 C2 C 0.824612580 1.014389040 0.525846680 C3 C 0.817881150 1.080405470 0.533382250 C4 C 0.848437160 1.123076320 0.506997420 C5 C 0.886929720 1.102042850 0.472033420 C6 C 0.893931340 1.035676130 0.464255520 C7 C 0.860765170 0.992637010 0.492986580 C8 C 0.756594100 1.027345970 0.587014800 C9 C 0.776237580 1.088345000 0.570843890 C10 C 0.755344000 1.140827680 0.590748580 C11 C 0.714112030 1.135004250 0.627527120 C12 C 0.694141570 1.073763310 0.643983330 C13 C 0.717469690 1.019930710 0.621849210 C14 C 0.697821440 0.860040370 0.477409430 C15 C 0.723844860 0.824200810 0.514716080 C16 C 0.655697240 0.722636780 0.453551420 C17 C 0.558907360 0.652399770 0.352854150 C18 C 0.532183910 0.687917280 0.314789920 C19 C 0.606655290 0.795652190 0.382229750 C20 C 0.865228240 1.002755110 0.647639430 C21 C 0.826355310 0.911589630 0.618952620 C22 C 0.884867890 0.917998800 0.686578500 C23 C 0.984366870 1.015083780 0.785458660 C24 C 1.023998200 1.107167470 0.814867730 C25 C 0.959334640 1.096305880 0.740851210 C26 C 1.120469960 1.200813030 0.910819800 C27 C 1.185922800 1.213130770 0.985485670 C28 C 1.046853230 1.026024980 0.856893480 C29 C 0.438236450 0.619253730 0.217147330 C30 C 0.363156360 0.511783130 0.148935220 C31 C 0.487041280 0.548828470 0.287708510 C32 C 0.931314550 1.015795340 0.430291670 C33 C 0.964672220 1.057915530 0.401358880 C34 C 0.918904450 1.143143950 0.444319750 C35 C 0.654206520 1.068652780 0.679632600 C36 C 0.630504570 1.121676970 0.702077600 C37 C 0.691530330 1.186520470 0.648919130 H1 H 0.844155960 1.172916950 0.511967830 H2 H 0.865436790 0.942969930 0.487685330 H3 H 0.769403920 1.187183020 0.579240000 H4 H 0.703073550 0.973875480 0.633660090 H5 H 0.673392270 0.693774570 0.479754390 H6 H 0.588061720 0.823531000 0.355146500 H7 H 0.857442050 0.850672280 0.666900850 H8 H 0.987615030 1.164151350 0.761447470 H9 H 0.500506080 0.515738080 0.309734010 H10 H 0.417589210 0.644896070 0.188079930 H11 H 1.150692260 1.269816560 0.933472670 H12 H 1.023517090 0.961555540 0.841485090 H13 H 1.185391250 1.125611240 1.001191260 H14 H 0.344405980 0.408754580 0.146155850 H15 H 0.636476010 1.217645790 0.698906470 H16 H 0.703960180 1.233872600 0.638871110 H17 H 0.639058480 1.023293870 0.692139360 H18 H 0.978037880 1.152479240 0.391542320 H19 H 0.916382690 1.193348530 0.447726100 H20 H 0.936847170 0.966510200 0.424223420 N1 N 0.396583780 0.484494520 0.193358930 N2 N 1.140135670 1.118307300 0.949348100 N3 N 0.954785030 1.122041160 0.411681450 N4 N 0.652802230 1.179668380 0.683450430 O1 O 1.271843840 1.291340030 1.071911310 O2 O 0.278345610 0.444455850 0.061767670 O3 O 0.998783600 1.045851690 0.370518920 O4 O 0.595275610 1.122846720 0.733640610 #END data_SH1_01215 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4308 _cell_length_b 25.3853 _cell_length_c 15.3252 _cell_angle_alpha 90.0 _cell_angle_beta 109.3309 _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 0.498794640 0.748884430 0.170299700 C2 C 0.389377170 0.746814830 0.086239840 C3 C 0.316424590 0.790871180 0.087743990 C4 C 0.214044160 0.796650210 0.018872400 C5 C 0.179752340 0.758974890 -0.054348670 C6 C 0.252733880 0.714534070 -0.056323360 C7 C 0.359739820 0.710235030 0.017852690 C8 C 0.480527480 0.798822960 0.219959570 C9 C 0.372242030 0.822719480 0.169621560 C10 C 0.338830250 0.867849430 0.201912830 C11 C 0.411425540 0.891157790 0.285461070 C12 C 0.520531380 0.867328010 0.336495470 C13 C 0.551769380 0.819799280 0.299561530 C14 C 0.517625190 0.699358490 0.230830920 C15 C 0.625671330 0.675290300 0.238400340 C16 C 0.659499350 0.630468230 0.289461490 C17 C 0.587587150 0.607657970 0.335145750 C18 C 0.478728760 0.631665070 0.327844060 C19 C 0.447021050 0.678848600 0.273217230 C20 C 0.607642550 0.750537570 0.144143620 C21 C 0.680790420 0.706627900 0.185315920 C22 C 0.782722500 0.700523720 0.170785410 C23 C 0.816340580 0.737708390 0.114810710 C24 C 0.743163300 0.782000280 0.073148750 C25 C 0.636661330 0.786663540 0.090587740 C26 C 0.776528080 0.817783140 0.019044130 C27 C 0.882173240 0.813791880 0.000906440 C28 C 0.918524110 0.733446420 0.097791880 C29 C 0.409731650 0.609256120 0.372369400 C30 C 0.439830760 0.562317150 0.427021350 C31 C 0.617560570 0.562344920 0.387725850 C32 C 0.218704460 0.678268350 -0.127550540 C33 C 0.112543630 0.681888370 -0.201951240 C34 C 0.077076990 0.762882580 -0.125794020 C35 C 0.590198580 0.890225240 0.417333160 C36 C 0.560566690 0.937509870 0.455156960 C37 C 0.381904830 0.936804020 0.321303330 H1 H 0.157697100 0.829390440 0.018404170 H2 H 0.415274400 0.677348690 0.017521070 H3 H 0.257918660 0.886574320 0.165398390 H4 H 0.632823350 0.801472100 0.336689460 H5 H 0.740242430 0.611622340 0.296234450 H6 H 0.366134980 0.697298130 0.266982170 H7 H 0.839203590 0.667884680 0.200923810 H8 H 0.580997110 0.819450620 0.060091890 H9 H 0.697050300 0.541864400 0.396921680 H10 H 0.328551200 0.626812870 0.367385500 H11 H 0.722695760 0.850886790 -0.012286380 H12 H 0.978212620 0.701708670 0.126034710 H13 H 1.022970710 0.765571050 0.032737350 H14 H 0.570871710 0.508549590 0.468317440 H15 H 0.429557010 0.991305450 0.425801440 H16 H 0.302273080 0.957182820 0.287850930 H17 H 0.671571680 0.872807050 0.455845170 H18 H -0.028372440 0.730033200 -0.245840440 H19 H 0.017490520 0.794698240 -0.129845990 H20 H 0.272385080 0.645050610 -0.129678260 N1 N 0.548240130 0.541749770 0.429950460 N2 N 0.947974900 0.769002220 0.044846250 N3 N 0.046985940 0.726861300 -0.193786280 N4 N 0.451872240 0.957870250 0.400043870 O1 O 0.920303460 0.842793550 -0.045399850 O2 O 0.386169290 0.539135010 0.469137040 O3 O 0.073817850 0.652452170 -0.268035060 O4 O 0.614808170 0.961118110 0.525426450 #END data_SH1_01216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.4489 _cell_length_b 11.6914 _cell_length_c 21.3447 _cell_angle_alpha 90.0 _cell_angle_beta 68.3083 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279068860 0.269404020 0.923238460 C2 C 0.227926840 0.206425350 0.989108620 C3 C 0.165506240 0.282603010 1.035925700 C4 C 0.112849130 0.243751030 1.098051510 C5 C 0.119913320 0.127740040 1.116332320 C6 C 0.182584650 0.050572200 1.069473410 C7 C 0.236528770 0.095694230 1.004652210 C8 C 0.239188360 0.389669230 0.937443690 C9 C 0.172397780 0.394807220 1.004288060 C10 C 0.128254230 0.494588090 1.027322120 C11 C 0.148508800 0.593413620 0.985018960 C12 C 0.215651580 0.588882410 0.917683940 C13 C 0.260256080 0.481733300 0.895807690 C14 C 0.378328970 0.268240550 0.905488490 C15 C 0.422086020 0.216866930 0.840030770 C16 C 0.511151220 0.207176300 0.814320710 C17 C 0.560520320 0.248045080 0.852455060 C18 C 0.516928140 0.299855630 0.918370770 C19 C 0.422986460 0.308037440 0.943193110 C20 C 0.270822320 0.213251170 0.860916920 C21 C 0.356255840 0.183191100 0.812738980 C22 C 0.363984590 0.131886780 0.753307540 C23 C 0.287307640 0.108249660 0.739189770 C24 C 0.201104510 0.138262510 0.787438000 C25 C 0.196504660 0.192180340 0.849293510 C26 C 0.127263500 0.114978180 0.773270170 C27 C 0.130538220 0.061374030 0.712001330 C28 C 0.291286700 0.056471080 0.679872340 C29 C 0.565358980 0.339167770 0.954885800 C30 C 0.658873320 0.331758750 0.931022410 C31 C 0.650766790 0.240447290 0.828890660 C32 C 0.188903060 -0.061620460 1.087685460 C33 C 0.135790650 -0.108056680 1.151953370 C34 C 0.068290040 0.083883210 1.178516180 C35 C 0.234753610 0.685086110 0.877121120 C36 C 0.191072830 0.792449750 0.898012870 C37 C 0.105908530 0.696586490 1.005738770 H1 H 0.065440350 0.299240840 1.134129840 H2 H 0.283633810 0.039385910 0.969054970 H3 H 0.077804650 0.500685160 1.077324210 H4 H 0.310528040 0.476749550 0.845744970 H5 H 0.545585160 0.168925320 0.765283950 H6 H 0.389354010 0.346417690 0.992256910 H7 H 0.427393630 0.108459060 0.716284050 H8 H 0.132768240 0.215180620 0.885867820 H9 H 0.688567700 0.203132800 0.780345150 H10 H 0.533555410 0.377874230 1.003993290 H11 H 0.062795210 0.136965130 0.808836520 H12 H 0.352723270 0.031230140 0.641132020 H13 H 0.221606270 -0.002731010 0.624345080 H14 H 0.761630870 0.273689090 0.848195000 H15 H 0.094769460 0.863413150 0.980471780 H16 H 0.055049190 0.707674420 1.055073940 H17 H 0.284609270 0.682629270 0.826924060 H18 H 0.038260870 -0.057007440 1.240027500 H19 H 0.019904420 0.135261520 1.216489620 H20 H 0.235328210 -0.119762760 1.053185320 N1 N 0.695544180 0.279610650 0.865845330 N2 N 0.218080790 0.035234200 0.667922060 N3 N 0.076340080 -0.025607050 1.194368340 N4 N 0.126294970 0.788184730 0.964878100 O1 O 0.070185440 0.036799670 0.694146490 O2 O 0.708155030 0.363290700 0.958617310 O3 O 0.135595220 -0.204972050 1.173434450 O4 O 0.202346550 0.882396090 0.866800060 #END data_SH1_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 15.2078 _cell_length_b 13.329 _cell_length_c 24.7633 _cell_angle_alpha 90.0 _cell_angle_beta 124.3751 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185652670 0.793930450 0.184106660 C2 C 0.063993660 0.785700370 0.138233350 C3 C 0.014276340 0.868664860 0.148833100 C4 C -0.094221050 0.875984400 0.112910840 C5 C -0.157922200 0.801325040 0.064987910 C6 C -0.108441830 0.717613080 0.054047470 C7 C 0.006153050 0.713351810 0.093161620 C8 C 0.200090920 0.890445680 0.222030110 C9 C 0.097612970 0.932807600 0.200141500 C10 C 0.092083730 1.019380170 0.227612040 C11 C 0.187954680 1.067542220 0.277925840 C12 C 0.291380950 1.025341780 0.300205750 C13 C 0.292872200 0.934016470 0.269696900 C14 C 0.238098610 0.702005520 0.228386820 C15 C 0.314604170 0.657839780 0.218373280 C16 C 0.370720800 0.574731320 0.253086120 C17 C 0.353305320 0.531980130 0.299177000 C18 C 0.276438570 0.576028500 0.309517910 C19 C 0.219370580 0.663535100 0.271721880 C20 C 0.240408790 0.797561940 0.147758920 C21 C 0.316016110 0.716350010 0.169000250 C22 C 0.373876510 0.705531340 0.142707640 C23 C 0.359149920 0.774795370 0.094251590 C24 C 0.283199520 0.856717440 0.072633880 C25 C 0.224234980 0.864835940 0.101859120 C26 C 0.269541530 0.923374950 0.025669250 C27 C 0.327478080 0.916500320 -0.003972720 C28 C 0.415534580 0.767400030 0.065988620 C29 C 0.260186250 0.534038220 0.354278770 C30 C 0.316206850 0.446977410 0.392331330 C31 C 0.407872820 0.447940540 0.335636880 C32 C -0.170872650 0.645708370 0.007517610 C33 C -0.285004270 0.648680440 -0.031867420 C34 C -0.268027110 0.804990850 0.027262740 C35 C 0.383744080 1.072590680 0.348961660 C36 C 0.383851130 1.163502620 0.379897770 C37 C 0.187058340 1.155269280 0.307429700 H1 H -0.133510870 0.937557140 0.119931400 H2 H 0.044443070 0.651463110 0.085674380 H3 H 0.016110670 1.052725370 0.212042750 H4 H 0.369278830 0.901451080 0.285686760 H5 H 0.428631330 0.540128610 0.246470900 H6 H 0.161721390 0.697400220 0.278776590 H7 H 0.431164890 0.645175550 0.157824400 H8 H 0.167250170 0.925471570 0.086343830 H9 H 0.466553680 0.410294560 0.331089030 H10 H 0.203167550 0.566243720 0.362348730 H11 H 0.213218670 0.984607610 0.009236130 H12 H 0.473694100 0.708734950 0.079160360 H13 H 0.441687490 0.827624000 0.000054890 H14 H 0.430207880 0.347747220 0.405149740 H15 H 0.277079740 1.263198100 0.375992380 H16 H 0.113643280 1.191883860 0.293885120 H17 H 0.461126590 1.041806960 0.365900220 H18 H -0.406567550 0.736994990 -0.044880640 H19 H -0.311516300 0.864639280 0.032141460 H20 H -0.134846650 0.583103450 -0.001012860 N1 N 0.389886960 0.409318650 0.378657060 N2 N 0.400051980 0.833615490 0.020500820 N3 N -0.325965110 0.733713020 -0.017466360 N4 N 0.278485210 1.198965230 0.354645560 O1 O 0.322125430 0.970582290 -0.045576710 O2 O 0.308513880 0.403628100 0.432963750 O3 O -0.347883110 0.589890210 -0.074103760 O4 O 0.459763180 1.211543820 0.423104720 #END data_SH1_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 22.3237 _cell_length_b 14.2389 _cell_length_c 24.6922 _cell_angle_alpha 90.0 _cell_angle_beta 78.4355 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037503350 0.261479290 0.106938910 C2 C 0.076428520 0.174709040 0.112757040 C3 C 0.040320390 0.105476370 0.147711530 C4 C 0.066200510 0.022359800 0.158437080 C5 C 0.128967180 0.004452060 0.134947560 C6 C 0.165592560 0.073801110 0.099725660 C7 C 0.136169060 0.160229590 0.089700190 C8 C -0.024681780 0.234401090 0.142302860 C9 C -0.021593870 0.142024930 0.165800490 C10 C -0.072212640 0.104065840 0.198873920 C11 C -0.127997470 0.156137820 0.210012850 C12 C -0.131447590 0.249152450 0.186507260 C13 C -0.076839570 0.285986070 0.151943640 C14 C 0.063659170 0.352585330 0.125885880 C15 C 0.074568230 0.420114150 0.081316810 C16 C 0.097938090 0.506506710 0.089330140 C17 C 0.111452000 0.529520870 0.141878350 C18 C 0.100587670 0.461912920 0.186929290 C19 C 0.075919780 0.371878580 0.176365050 C20 C 0.034619750 0.284208770 0.046800040 C21 C 0.056788520 0.378243720 0.032889110 C22 C 0.058192780 0.412903280 -0.018934830 C23 C 0.037677190 0.355742330 -0.059117910 C24 C 0.015303450 0.261033320 -0.045414680 C25 C 0.014748020 0.227830870 0.009751730 C26 C -0.004452010 0.206256350 -0.084642270 C27 C -0.004237230 0.238075280 -0.139743840 C28 C 0.038099720 0.387221410 -0.112177320 C29 C 0.113830770 0.484915580 0.237660410 C30 C 0.138400600 0.574137360 0.248949920 C31 C 0.135146360 0.615881590 0.152289960 C32 C 0.226343060 0.055757340 0.077189380 C33 C 0.256413130 -0.029823150 0.086697760 C34 C 0.157495480 -0.078421800 0.144420660 C35 C -0.185701450 0.298985400 0.197553400 C36 C -0.240507130 0.263496280 0.231845700 C37 C -0.180605450 0.121154130 0.243182640 H1 H 0.040070140 -0.030790700 0.184554990 H2 H 0.162770300 0.212762630 0.063531090 H3 H -0.071091810 0.034822590 0.217024740 H4 H -0.078551810 0.355245520 0.134057280 H5 H 0.106552570 0.558471880 0.056526950 H6 H 0.067523680 0.320566840 0.209473920 H7 H 0.074632910 0.483297320 -0.030421820 H8 H -0.001791510 0.157379340 0.020715390 H9 H 0.144654790 0.670419220 0.121136990 H10 H 0.105911240 0.435108760 0.271465390 H11 H -0.021188970 0.135671920 -0.074869460 H12 H 0.054002340 0.456786580 -0.125944370 H13 H 0.019014710 0.355546010 -0.187914270 H14 H 0.164777170 0.699059340 0.209385650 H15 H -0.270769300 0.145518190 0.277307210 H16 H -0.182170670 0.052526140 0.262387230 H17 H -0.188759030 0.368268970 0.180265270 H18 H 0.237138540 -0.154290700 0.128947910 H19 H 0.133697210 -0.133925920 0.170119570 H20 H 0.254007450 0.106896440 0.050917950 N1 N 0.147425820 0.635632050 0.202126540 N2 N 0.018537790 0.331920200 -0.149143870 N3 N 0.216614700 -0.093388420 0.121788240 N4 N -0.232456960 0.171684290 0.252955940 O1 O -0.020449110 0.196283170 -0.177569730 O2 O 0.151788210 0.602080670 0.291781820 O3 O 0.309388350 -0.053330680 0.069137190 O4 O -0.290647030 0.300852430 0.244404090 #END data_SH1_01219 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.4525 _cell_length_b 14.0541 _cell_length_c 27.684 _cell_angle_alpha 90.0 _cell_angle_beta 110.135 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042254090 0.767689920 0.382588280 C2 C 0.050288240 0.741834530 0.438305980 C3 C 0.072698570 0.645132560 0.449316070 C4 C 0.083107750 0.607441140 0.497007270 C5 C 0.071718860 0.664081790 0.535760210 C6 C 0.049164150 0.761466790 0.524959270 C7 C 0.038943530 0.797822960 0.474117530 C8 C 0.062467090 0.675429890 0.362960900 C9 C 0.080160180 0.604472670 0.403180960 C10 C 0.099790520 0.516546030 0.393869860 C11 C 0.102695850 0.495341340 0.344286680 C12 C 0.084961220 0.566402110 0.303618830 C13 C 0.064599700 0.657930920 0.315386870 C14 C -0.025332380 0.799116440 0.350833600 C15 C -0.024654030 0.893683070 0.330559500 C16 C -0.080125640 0.935590810 0.301004850 C17 C -0.138572140 0.885450000 0.290323790 C18 C -0.139620760 0.790247560 0.310595690 C19 C -0.079897920 0.749268350 0.341522590 C20 C 0.081599120 0.854392360 0.378265060 C21 C 0.040823590 0.927532030 0.347358260 C22 C 0.066253460 1.011266100 0.338560550 C23 C 0.133176730 1.025949240 0.360053420 C24 C 0.174511800 0.952658240 0.391198180 C25 C 0.145373420 0.865725840 0.399314780 C26 C 0.239262870 0.967609770 0.411838640 C27 C 0.269118910 1.053639290 0.404187100 C28 C 0.161454800 1.109292140 0.352402600 C29 C -0.196483760 0.742306670 0.300017430 C30 C -0.256381930 0.781921410 0.269326580 C31 C -0.196095030 0.924414580 0.260640060 C32 C 0.038277470 0.815705620 0.562764380 C33 C 0.048172380 0.780761110 0.613572610 C34 C 0.081442490 0.629574880 0.584667520 C35 C 0.087952570 0.545133450 0.255736220 C36 C 0.108091580 0.454462180 0.243306530 C37 C 0.122206200 0.407559380 0.332739040 H1 H 0.099933000 0.535002340 0.506251560 H2 H 0.022133250 0.870303990 0.465366870 H3 H 0.113338270 0.462007540 0.423423660 H4 H 0.051188110 0.711810170 0.285531560 H5 H -0.080899820 1.006547720 0.285321840 H6 H -0.079759220 0.678333780 0.356971150 H7 H 0.036658930 1.067323190 0.315483610 H8 H 0.175458850 0.810265860 0.422436260 H9 H -0.199740200 0.994899490 0.243995730 H10 H -0.197786950 0.671419370 0.314915300 H11 H 0.270449250 0.913523340 0.435075170 H12 H 0.134297850 1.167629190 0.329734260 H13 H 0.244848510 1.182457390 0.367297080 H14 H -0.292272050 0.904709730 0.229431000 H15 H 0.138825510 0.325079060 0.277638500 H16 H 0.136265330 0.350465060 0.360696780 H17 H 0.074858550 0.597511540 0.225201170 H18 H 0.077584490 0.658593730 0.656093610 H19 H 0.098182270 0.557881300 0.596058780 H20 H 0.021490540 0.888264840 0.555126620 N1 N -0.250357320 0.875618090 0.251208210 N2 N 0.224540930 1.121181510 0.373094390 N3 N 0.070333000 0.684450410 0.620372140 N4 N 0.124486790 0.389574600 0.285760860 O1 O 0.325360160 1.074651050 0.420375620 O2 O -0.309187430 0.746549090 0.257530880 O3 O 0.040232220 0.821797050 0.649794520 O4 O 0.112586560 0.427787780 0.202696330 #END data_SH1_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 33.7508 _cell_length_b 15.4885 _cell_length_c 22.6709 _cell_angle_alpha 90.0 _cell_angle_beta 46.3075 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212066670 0.456467890 0.367927570 C2 C 0.272551720 0.483324040 0.306690360 C3 C 0.296569540 0.472798000 0.224185010 C4 C 0.350393200 0.493090290 0.159809310 C5 C 0.382636300 0.524657020 0.174580380 C6 C 0.358741650 0.535421550 0.257455010 C7 C 0.301863660 0.513134140 0.323142000 C8 C 0.204114010 0.429482820 0.311581160 C9 C 0.254662060 0.439834730 0.227179620 C10 C 0.256705640 0.419402040 0.166505110 C11 C 0.208702950 0.387863370 0.187014030 C12 C 0.157682770 0.377276940 0.271827730 C13 C 0.157684520 0.399706240 0.333448420 C14 C 0.198535050 0.384401230 0.425891930 C15 C 0.156335350 0.412479380 0.509664590 C16 C 0.138044800 0.357979310 0.571561310 C17 C 0.160840060 0.273366940 0.552949270 C18 C 0.203322380 0.244659180 0.468778480 C19 C 0.221173380 0.304532680 0.405814710 C20 C 0.173073560 0.528681180 0.427546550 C21 C 0.140745740 0.500828160 0.510677850 C22 C 0.103193520 0.555490430 0.573828620 C23 C 0.096146180 0.640049510 0.557159560 C24 C 0.128536090 0.668529850 0.473646110 C25 C 0.167534880 0.608490270 0.409304610 C26 C 0.121392230 0.750562700 0.458175360 C27 C 0.082795620 0.811205690 0.521392140 C28 C 0.058759510 0.698023700 0.618688990 C29 C 0.225120480 0.162579740 0.451421680 C30 C 0.207884320 0.102104780 0.513246900 C31 C 0.143866070 0.215550310 0.613148820 C32 C 0.390332940 0.566033040 0.271084750 C33 C 0.446992000 0.588542130 0.206508320 C34 C 0.437289630 0.546174800 0.111751220 C35 C 0.111428400 0.346689020 0.291024060 C36 C 0.110636640 0.324034000 0.230554060 C37 C 0.208436490 0.366197740 0.128111180 H1 H 0.369406140 0.485764910 0.097265300 H2 H 0.283348730 0.520749850 0.385351040 H3 H 0.294163950 0.426595420 0.102642390 H4 H 0.120005010 0.392227330 0.397028570 H5 H 0.106393010 0.377508600 0.634987070 H6 H 0.252824870 0.284249560 0.342687550 H7 H 0.078403960 0.536132180 0.636807540 H8 H 0.192047200 0.628606290 0.346643590 H9 H 0.112440940 0.231494960 0.677433740 H10 H 0.256752510 0.140575030 0.388983340 H11 H 0.145290990 0.772399880 0.396241250 H12 H 0.032939270 0.682250870 0.682608980 H13 H 0.025517170 0.819223020 0.646683040 H14 H 0.153352080 0.094421680 0.638359230 H15 H 0.162854700 0.320961900 0.105615830 H16 H 0.244599500 0.372044010 0.063470100 H17 H 0.073249280 0.338571080 0.353954500 H18 H 0.506647970 0.591323110 0.081037060 H19 H 0.458403490 0.540186180 0.048186060 H20 H 0.372948550 0.574286020 0.332528060 N1 N 0.166028350 0.136346600 0.593875080 N2 N 0.052995030 0.777175730 0.601234780 N3 N 0.466643970 0.575718670 0.127429140 N4 N 0.162675740 0.336686760 0.149160160 O1 O 0.073012410 0.884772460 0.515087600 O2 O 0.224059010 0.028526370 0.505251680 O3 O 0.478698210 0.615987500 0.211163650 O4 O 0.072547130 0.296593510 0.240197520 #END data_SH1_01221 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.3961 _cell_length_b 16.1877 _cell_length_c 29.4994 _cell_angle_alpha 90.0 _cell_angle_beta 155.2622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.515591210 0.537200760 0.139371540 C2 C 0.415568760 0.547292170 0.135044760 C3 C 0.533922780 0.511313750 0.230164700 C4 C 0.471760530 0.513496120 0.242759160 C5 C 0.289631210 0.551442760 0.161539340 C6 C 0.169732820 0.587784730 0.065589660 C7 C 0.241787280 0.583877700 0.056180590 C8 C 0.703680200 0.491619290 0.247110850 C9 C 0.710349040 0.477228260 0.298790080 C10 C 0.866173690 0.437299110 0.396175900 C11 C 1.021865110 0.409991570 0.446359810 C12 C 1.016155550 0.424257720 0.394823630 C13 C 0.848749640 0.466592000 0.292267610 C14 C 0.390951010 0.490369970 0.041779540 C15 C 0.359608370 0.540616210 -0.013860440 C16 C 0.251760220 0.510635480 -0.103578500 C17 C 0.170538900 0.429575740 -0.141833920 C18 C 0.201485680 0.378647850 -0.086244200 C19 C 0.316161710 0.413100240 0.007875440 C20 C 0.552135430 0.619538600 0.133541420 C21 C 0.458301100 0.619711900 0.042326070 C22 C 0.472387360 0.687461350 0.022026270 C23 C 0.580096100 0.757857160 0.091335360 C24 C 0.674928390 0.758128220 0.183294530 C25 C 0.655712600 0.685224180 0.201181380 C26 C 0.778867330 0.826632300 0.249905180 C27 C 0.799590840 0.899736490 0.233391570 C28 C 0.599085160 0.828073530 0.074584430 C29 C 0.122186150 0.300224340 -0.123962810 C30 C 0.007671600 0.264893440 -0.217475570 C31 C 0.060275380 0.396125490 -0.232181630 C32 C -0.006428700 0.624375830 -0.012588900 C33 C -0.080537470 0.628852740 -0.004644970 C34 C 0.219609930 0.555392550 0.170099120 C35 C 1.167715610 0.397563430 0.444123520 C36 C 1.335473990 0.355335980 0.546151370 C37 C 1.183050140 0.369286610 0.544854430 H1 H 0.557930060 0.486916590 0.313449800 H2 H 0.154336940 0.610663520 -0.014825010 H3 H 0.874695330 0.425731150 0.436665680 H4 H 0.841968960 0.477772350 0.252635780 H5 H 0.226073930 0.547135960 -0.146825820 H6 H 0.340757280 0.376017790 0.050365130 H7 H 0.403261440 0.689146870 -0.045951220 H8 H 0.725478380 0.684309450 0.269379490 H9 H 0.029927220 0.429687140 -0.278493400 H10 H 0.144358810 0.261812970 -0.083177990 H11 H 0.849997550 0.827471940 0.318563550 H12 H 0.533271200 0.833240160 0.008087240 H13 H 0.714400710 0.944586030 0.128196550 H14 H -0.094948380 0.295684520 -0.332609650 H15 H 1.444900860 0.314512340 0.662352740 H16 H 1.199387090 0.356056530 0.588911320 H17 H 1.164901380 0.407869670 0.406451600 H18 H -0.002418200 0.594080570 0.099380050 H19 H 0.299301440 0.529924560 0.238799400 H20 H -0.096778680 0.651608170 -0.084306700 N1 N -0.014352770 0.319690000 -0.266356760 N2 N 0.701269090 0.893411750 0.141079660 N3 N 0.047737370 0.591465690 0.092442360 N4 N 1.327403850 0.344292190 0.590204440 O1 O 0.887106560 0.963448480 0.286457560 O2 O -0.069145920 0.196869410 -0.257969620 O3 O -0.232823020 0.659383930 -0.068087510 O4 O 1.477023750 0.329111340 0.597005300 #END data_SH1_01222 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3318 _cell_length_b 28.4388 _cell_length_c 29.5059 _cell_angle_alpha 90.0 _cell_angle_beta 58.8309 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321149250 1.119605850 0.012484970 C2 C 0.288632500 1.067827700 0.028243950 C3 C 0.374318290 1.037586580 -0.014975250 C4 C 0.362124720 0.989867570 -0.009357570 C5 C 0.264439970 0.970156100 0.039353320 C6 C 0.177852950 1.000373520 0.083026070 C7 C 0.194711430 1.050409790 0.075101750 C8 C 0.434541930 1.115700300 -0.044344340 C9 C 0.463668860 1.066900370 -0.059422250 C10 C 0.561874990 1.055400730 -0.108720250 C11 C 0.635281840 1.091819450 -0.145110290 C12 C 0.606519780 1.141012690 -0.130211710 C13 C 0.502096690 1.151264500 -0.077819270 C14 C 0.210340210 1.147793050 0.016619060 C15 C 0.180178480 1.187164270 0.052151460 C16 C 0.083914400 1.217029120 0.061589070 C17 C 0.013576420 1.209092260 0.036174970 C18 C 0.043401500 1.169540800 0.000360410 C19 C 0.145671860 1.139112650 -0.008245150 C20 C 0.351071490 1.147095700 0.049433830 C21 C 0.266350010 1.186736330 0.072246670 C22 C 0.276552520 1.216072510 0.106515590 C23 C 0.371188600 1.207311710 0.119589180 C24 C 0.456793080 1.167484300 0.096782240 C25 C 0.442141010 1.137643330 0.060890790 C26 C 0.548104210 1.159313470 0.109714390 C27 C 0.564115620 1.188613640 0.145350810 C28 C 0.385740580 1.235840700 0.154039610 C29 C -0.025303680 1.162173940 -0.024051720 C30 C -0.127390040 1.192067060 -0.015975200 C31 C -0.084753810 1.238193180 0.044271180 C32 C 0.083565520 0.980921460 0.130031950 C33 C 0.065315990 0.931221010 0.138653310 C34 C 0.247750200 0.922125230 0.047212020 C35 C 0.678215680 1.176009980 -0.165754370 C36 C 0.782467580 1.166493140 -0.218055320 C37 C 0.735690380 1.082203040 -0.195492630 H1 H 0.425263170 0.966388880 -0.041216850 H2 H 0.131022470 1.073489460 0.107237440 H3 H 0.585692810 1.019018450 -0.121013190 H4 H 0.479254630 1.187752190 -0.066015710 H5 H 0.059372630 1.246854270 0.088106610 H6 H 0.169256310 1.109434330 -0.034823720 H7 H 0.214082270 1.246085680 0.124187690 H8 H 0.505151860 1.107776180 0.043494480 H9 H -0.113401840 1.268464340 0.070284480 H10 H -0.003868270 1.132843570 -0.050780170 H11 H 0.612290750 1.129769350 0.092961310 H12 H 0.326137040 1.266260370 0.172844550 H13 H 0.485559460 1.247838000 0.190913080 H14 H -0.221197690 1.251382220 0.025997070 H15 H 0.876508830 1.109803090 -0.265735060 H16 H 0.763739780 1.046583170 -0.209903940 H17 H 0.657602110 1.212732730 -0.155062220 H18 H 0.143503240 0.869327630 0.098862030 H19 H 0.307885940 0.897031910 0.016840870 H20 H 0.018625410 1.003096650 0.162783380 N1 N -0.149313070 1.229888460 0.019833230 N2 N 0.475585430 1.226760140 0.165635760 N3 N 0.155034680 0.904551560 0.093452560 N4 N 0.803135440 1.117169020 -0.228906070 O1 O 0.640778370 1.184868600 0.159593520 O2 O -0.194222610 1.189038070 -0.035208810 O3 O -0.014019170 0.910195920 0.178160440 O4 O 0.851949000 1.194287950 -0.252567960 #END data_SH1_01223 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5037 _cell_length_b 25.5428 _cell_length_c 9.2177 _cell_angle_alpha 90.0 _cell_angle_beta 72.8635 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243385890 0.096188880 0.251897000 C2 C 0.184659390 0.124483600 0.398811740 C3 C 0.079048630 0.134661850 0.400639710 C4 C 0.012815430 0.159663870 0.521767710 C5 C 0.048568940 0.175615570 0.646110760 C6 C 0.154757700 0.165502280 0.645066580 C7 C 0.221435180 0.139034980 0.514802220 C8 C 0.160035830 0.091299740 0.170037350 C9 C 0.063968570 0.114339220 0.260558440 C10 C -0.020896560 0.114229600 0.208610060 C11 C -0.014016870 0.091261680 0.064740040 C12 C 0.082415940 0.068000540 -0.026992920 C13 C 0.169564420 0.069126120 0.032840620 C14 C 0.340349060 0.125657090 0.159149300 C15 C 0.431141650 0.093091970 0.136402590 C16 C 0.526306370 0.111800300 0.056273550 C17 C 0.535379560 0.163578340 -0.004640840 C18 C 0.444338720 0.196577820 0.017789420 C19 C 0.345881840 0.175030630 0.103042280 C20 C 0.288499510 0.043313930 0.279630070 C21 C 0.399393080 0.042671020 0.210181860 C22 C 0.455333350 -0.000919080 0.221215830 C23 C 0.403623950 -0.045680110 0.301597050 C24 C 0.292033630 -0.045318870 0.371782310 C25 C 0.236656640 0.001558720 0.356867950 C26 C 0.242719360 -0.088876860 0.449387640 C27 C 0.296513870 -0.135871550 0.465440890 C28 C 0.456374440 -0.090823640 0.316337760 C29 C 0.453982050 0.246664820 -0.041695540 C30 C 0.551289460 0.268782600 -0.126815490 C31 C 0.629724280 0.184500690 -0.086643010 C32 C 0.188599260 0.181120560 0.766064750 C33 C 0.123392690 0.207503640 0.896654590 C34 C -0.015091640 0.201054200 0.771556650 C35 C 0.088243070 0.045855450 -0.166162200 C36 C 0.002358510 0.044367830 -0.227577310 C37 C -0.097440920 0.090061430 0.006629020 H1 H -0.066872130 0.167771890 0.525902320 H2 H 0.300876600 0.131159770 0.512051080 H3 H -0.093950320 0.131278080 0.274413050 H4 H 0.242117350 0.051966160 -0.033995200 H5 H 0.595693800 0.088129310 0.037601600 H6 H 0.277139290 0.199074110 0.120923740 H7 H 0.538694130 -0.002396700 0.170069580 H8 H 0.153393650 0.002538010 0.408462630 H9 H 0.701485470 0.162693630 -0.108816550 H10 H 0.386710040 0.271544540 -0.025660750 H11 H 0.159696600 -0.089015240 0.502041980 H12 H 0.539537150 -0.094522820 0.267696210 H13 H 0.444994060 -0.165251000 0.402865760 H14 H 0.705397700 0.248343550 -0.202559140 H15 H -0.150261480 0.067490940 -0.170749010 H16 H -0.172189570 0.106470690 0.067242610 H17 H 0.159645970 0.028439230 -0.235329250 H18 H -0.026553840 0.234232320 0.978347550 H19 H -0.095255400 0.210164610 0.781869750 H20 H 0.267479510 0.173782240 0.766424250 N1 N 0.635977880 0.233334120 -0.142643870 N2 N 0.405737910 -0.132350510 0.392618320 N3 N 0.020614380 0.215620200 0.886916710 N4 N -0.088766510 0.068189530 -0.129055380 O1 O 0.261440950 -0.176433100 0.530851170 O2 O 0.569084780 0.312191230 -0.184302360 O3 O 0.144593290 0.223011060 1.009340240 O4 O -0.001558750 0.026022840 -0.348175720 #END data_SH1_01224 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8434 _cell_length_b 20.758 _cell_length_c 21.5711 _cell_angle_alpha 90.0 _cell_angle_beta 49.2198 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383971430 0.185740980 0.319694170 C2 C 0.344833050 0.209684030 0.266951570 C3 C 0.180872070 0.191705760 0.303697930 C4 C 0.120839030 0.208338490 0.266560760 C5 C 0.220920310 0.243486620 0.191433700 C6 C 0.386060310 0.261749820 0.154090840 C7 C 0.443523760 0.243073820 0.195658790 C8 C 0.224861390 0.152172400 0.390473990 C9 C 0.107405350 0.156493230 0.379337580 C10 C -0.043399990 0.129621060 0.435658740 C11 C -0.083989870 0.097353890 0.505367400 C12 C 0.033604050 0.092814370 0.516980600 C13 C 0.190784480 0.121913810 0.455883080 C14 C 0.532814780 0.141180520 0.273360460 C15 C 0.654279450 0.167175530 0.274987470 C16 C 0.797326330 0.134944260 0.237149750 C17 C 0.825844470 0.075590830 0.196136660 C18 C 0.704147580 0.049132280 0.194250360 C19 C 0.555504170 0.084951510 0.235031450 C20 C 0.433386930 0.239942050 0.347978530 C21 C 0.593399100 0.227651880 0.320676140 C22 C 0.661230070 0.270144840 0.339287150 C23 C 0.573200120 0.326595360 0.385739020 C24 C 0.412096540 0.339283060 0.413427960 C25 C 0.346052170 0.293015850 0.392223080 C26 C 0.327890330 0.394105500 0.458372770 C27 C 0.391617260 0.440694880 0.480057330 C28 C 0.635969660 0.371223290 0.406300220 C29 C 0.732982900 -0.008388570 0.154363650 C30 C 0.880139260 -0.044710350 0.113439010 C31 C 0.968357000 0.040952070 0.156858610 C32 C 0.481972270 0.295781870 0.081316220 C33 C 0.426919400 0.314787580 0.039057060 C34 C 0.166441640 0.261566280 0.151204900 C35 C -0.006952870 0.061461130 0.584712540 C36 C -0.162726310 0.032212710 0.646150650 C37 C -0.234746700 0.069298860 0.564265040 H1 H -0.001893060 0.195413630 0.292904700 H2 H 0.566362750 0.256281310 0.168714120 H3 H -0.133801200 0.132202070 0.428712750 H4 H 0.280037760 0.119003870 0.463523680 H5 H 0.890518970 0.153444090 0.237480120 H6 H 0.463357810 0.065961670 0.234256100 H7 H 0.781218240 0.262025350 0.319507470 H8 H 0.226051470 0.301677600 0.412357960 H9 H 1.065529940 0.057070100 0.155204330 H10 H 0.643203060 -0.028501290 0.152602640 H11 H 0.207909510 0.404004450 0.479276880 H12 H 0.755013710 0.365632170 0.388228330 H13 H 0.597382410 0.456351260 0.464831160 H14 H 1.096674070 -0.039807670 0.090140790 H15 H -0.380339060 0.018831540 0.672067390 H16 H -0.329636390 0.070372010 0.560518460 H17 H 0.079675110 0.057810230 0.593935070 H18 H 0.222340820 0.307657660 0.051551050 H19 H 0.045170440 0.249996320 0.174620650 H20 H 0.605046980 0.309613890 0.053009650 N1 N 0.991923380 -0.014758220 0.118757590 N2 N 0.550458710 0.423915570 0.450055470 N3 N 0.263247170 0.294613810 0.080596390 N4 N -0.269623180 0.039253010 0.629234470 O1 O 0.328878080 0.490474500 0.519190570 O2 O 0.918773620 -0.095656810 0.076494340 O3 O 0.500160280 0.344687280 -0.025034180 O4 O -0.211844740 0.003477010 0.708036690 #END data_SH1_01225 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.3127 _cell_length_b 29.9618 _cell_length_c 13.2363 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254024180 0.914093390 0.032386330 C2 C 0.259166090 0.885545840 0.128329790 C3 C 0.182867310 0.877169560 0.168283560 C4 C 0.174136510 0.852272150 0.253978300 C5 C 0.240710630 0.834650500 0.303617150 C6 C 0.317685550 0.842941650 0.263841580 C7 C 0.323760400 0.869366570 0.173355250 C8 C 0.166647790 0.921123480 0.021826450 C9 C 0.126214850 0.898952350 0.103064520 C10 C 0.047487390 0.900967650 0.108174610 C11 C 0.005588450 0.925050240 0.032925280 C12 C 0.045892480 0.947448000 -0.049059250 C13 C 0.128853960 0.944318820 -0.051017430 C14 C 0.299580510 0.957877140 0.039642570 C15 C 0.356254330 0.960331720 -0.040289970 C16 C 0.403350370 0.996756140 -0.047888490 C17 C 0.396190360 1.032261220 0.023460260 C18 C 0.339277760 1.030023610 0.104106620 C19 C 0.291068290 0.990931170 0.108812390 C20 C 0.290714990 0.891817510 -0.060245740 C21 C 0.350827720 0.919880370 -0.101453000 C22 C 0.391222200 0.906323970 -0.184622230 C23 C 0.373686210 0.864371500 -0.230373030 C24 C 0.313261180 0.835950110 -0.189319650 C25 C 0.272398680 0.851762230 -0.101620760 C26 C 0.296746420 0.795378760 -0.234201100 C27 C 0.336784660 0.779082260 -0.321490750 C28 C 0.412728450 0.848993050 -0.314614840 C29 C 0.332816370 1.064594320 0.172807510 C30 C 0.380275690 1.103754020 0.169345210 C31 C 0.442316950 1.069900980 0.019343530 C32 C 0.381777660 0.825724040 0.312507590 C33 C 0.376880220 0.799359560 0.402620090 C34 C 0.235261520 0.809245910 0.390556230 C35 C 0.004759280 0.970678360 -0.121552790 C36 C -0.077797440 0.974163870 -0.120857940 C37 C -0.074099000 0.928185030 0.034389450 H1 H 0.117464430 0.845501000 0.285518490 H2 H 0.380703840 0.875890410 0.142596820 H3 H 0.015751340 0.884603940 0.168416830 H4 H 0.159888800 0.960814070 -0.111593380 H5 H 0.446381950 0.999409610 -0.107220280 H6 H 0.248303040 0.988678710 0.168450360 H7 H 0.436641690 0.926782330 -0.217032040 H8 H 0.227141750 0.831014390 -0.069969920 H9 H 0.486193350 1.074361430 -0.038166800 H10 H 0.290643480 1.063261020 0.233110720 H11 H 0.251886240 0.773971830 -0.204243770 H12 H 0.458562300 0.867974420 -0.350152450 H13 H 0.423924830 0.798379400 -0.417772820 H14 H 0.468350170 1.130243140 0.083887720 H15 H -0.170390250 0.953189570 -0.035724830 H16 H -0.108760370 0.912544250 0.092647710 H17 H 0.034196480 0.987466450 -0.182885710 H18 H 0.294340730 0.774517700 0.499327420 H19 H 0.180257100 0.801426360 0.425393280 H20 H 0.439326880 0.831696300 0.283531370 N1 N 0.434316160 1.102797090 0.087469610 N2 N 0.395026470 0.809382780 -0.356087040 N3 N 0.298872590 0.793092940 0.435679200 N4 N -0.112022950 0.951062230 -0.037396510 O1 O 0.327273790 0.744086540 -0.367224250 O2 O 0.379790090 1.136130620 0.225466260 O3 O 0.429057710 0.782534060 0.451747740 O4 O -0.119969980 0.993610550 -0.180355650 #END data_SH1_01226 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 8.75 _cell_length_b 38.1309 _cell_length_c 29.1641 _cell_angle_alpha 90.0 _cell_angle_beta 123.0831 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086425630 0.870506650 0.547994930 C2 C -0.115710720 0.863214770 0.505265940 C3 C -0.134153680 0.836268160 0.467726080 C4 C -0.303523320 0.825696150 0.426206790 C5 C -0.461642160 0.841410740 0.420187780 C6 C -0.444138340 0.868545820 0.457816410 C7 C -0.262675700 0.878747730 0.500866580 C8 C 0.181424110 0.844848470 0.530844280 C9 C 0.047791340 0.825020150 0.483390620 C10 C 0.103225900 0.800550040 0.461227500 C11 C 0.293488870 0.794725310 0.485208400 C12 C 0.428770030 0.814583550 0.532972030 C13 C 0.363301690 0.840056370 0.554753870 C14 C 0.140646290 0.908863110 0.548827500 C15 C 0.216336190 0.923770380 0.602604350 C16 C 0.273764670 0.957848730 0.612418910 C17 C 0.258536310 0.978556740 0.569311310 C18 C 0.182507890 0.963729300 0.515083300 C19 C 0.123982790 0.927706650 0.506859820 C20 C 0.139301250 0.865099830 0.607042660 C21 C 0.215506550 0.896973030 0.638251090 C22 C 0.271905900 0.897942320 0.692110330 C23 C 0.255053390 0.867343920 0.717255180 C24 C 0.178491640 0.835170690 0.686102410 C25 C 0.121139120 0.835512510 0.629502900 C26 C 0.162758750 0.805685640 0.710849010 C27 C 0.219061820 0.804844870 0.767114260 C28 C 0.309875160 0.866847410 0.771601140 C29 C 0.168383160 0.984011820 0.473623130 C30 C 0.225869840 1.019901000 0.481026160 C31 C 0.314521220 1.013170950 0.576949160 C32 C -0.598158400 0.883596700 0.451618090 C33 C -0.779830570 0.873789680 0.409035420 C34 C -0.636311910 0.831727830 0.378922570 C35 C 0.612698800 0.808735390 0.555881920 C36 C 0.680436390 0.783503430 0.534781420 C37 C 0.357246450 0.770299450 0.464476480 H1 H -0.321064010 0.805509350 0.397468160 H2 H -0.246984260 0.898942760 0.529315490 H3 H 0.005596700 0.785311370 0.425597060 H4 H 0.462210340 0.855112970 0.590360660 H5 H 0.331097090 0.969666330 0.652445490 H6 H 0.066922400 0.916205770 0.466683130 H7 H 0.329602930 0.921554770 0.716446270 H8 H 0.063737680 0.811754370 0.605633210 H9 H 0.372722420 1.026326570 0.615989750 H10 H 0.112010870 0.973228640 0.433116350 H11 H 0.105962550 0.781606700 0.688030100 H12 H 0.368343570 0.889626710 0.797839360 H13 H 0.332882720 0.837562030 0.834024300 H14 H 0.339930490 1.057369430 0.541616080 H15 H 0.582507490 0.747421980 0.472408300 H16 H 0.266173780 0.754355650 0.429018980 H17 H 0.714502370 0.823373780 0.591434190 H18 H -0.910052320 0.839703210 0.343882490 H19 H -0.662049490 0.811744580 0.349091110 H20 H -0.586645880 0.903812630 0.479401490 N1 N 0.298589530 1.032034540 0.535656640 N2 N 0.292392000 0.837688950 0.794193000 N3 N -0.782629240 0.846957880 0.374229270 N4 N 0.537025500 0.765363850 0.487869670 O1 O 0.211835260 0.780528330 0.793156220 O2 O 0.220053290 1.040210830 0.447701550 O3 O -0.924829340 0.885163470 0.399626710 O4 O 0.838452060 0.776141310 0.551465730 #END data_SH1_01227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.4291 _cell_length_b 33.5215 _cell_length_c 18.0887 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.451836280 0.126724360 0.440801170 C2 C 0.446883680 0.158321860 0.379589790 C3 C 0.369710760 0.187079520 0.395633010 C4 C 0.352524240 0.217948280 0.348014940 C5 C 0.411151200 0.221578220 0.282503660 C6 C 0.488955970 0.192748390 0.265993780 C7 C 0.504099280 0.160782950 0.317939210 C8 C 0.369253890 0.140509600 0.493503920 C9 C 0.322179790 0.176174100 0.465388790 C10 C 0.246269370 0.193568970 0.503959300 C11 C 0.213898290 0.176319340 0.572017800 C12 C 0.260925130 0.140426290 0.600656240 C13 C 0.340558240 0.123256510 0.557922390 C14 C 0.436875870 0.084060390 0.412262720 C15 C 0.521799970 0.059600810 0.430979860 C16 C 0.523920380 0.020359890 0.410680190 C17 C 0.441902250 0.003745490 0.370984010 C18 C 0.356173300 0.028181680 0.351958190 C19 C 0.357591160 0.069346510 0.374610380 C20 C 0.554351100 0.124010730 0.477836850 C21 C 0.593735920 0.084064110 0.471130850 C22 C 0.684741550 0.075048860 0.500438400 C23 C 0.740474400 0.105276140 0.537606030 C24 C 0.701310330 0.145546840 0.544571140 C25 C 0.605083550 0.153509210 0.512750540 C26 C 0.755901700 0.174600620 0.580668280 C27 C 0.851779980 0.167242480 0.612675800 C28 C 0.832947360 0.097818970 0.568283140 C29 C 0.277128000 0.011794950 0.313506010 C30 C 0.274380670 -0.029099250 0.290493050 C31 C 0.440083740 -0.035773010 0.349075390 C32 C 0.545299430 0.196536830 0.202389770 C33 C 0.531318630 0.228138920 0.150048830 C34 C 0.396970520 0.252212150 0.232389380 C35 C 0.229009170 0.123964760 0.666629310 C36 C 0.149891770 0.140623320 0.709919010 C37 C 0.137443400 0.192665240 0.613319230 H1 H 0.295010270 0.239941730 0.358795010 H2 H 0.561797960 0.139004660 0.306538870 H3 H 0.209684330 0.220365520 0.484038640 H4 H 0.376504180 0.096484720 0.578417770 H5 H 0.586825780 0.001354680 0.424063050 H6 H 0.294302390 0.088024350 0.360899900 H7 H 0.715983010 0.045276220 0.496148480 H8 H 0.574686270 0.183372170 0.517416980 H9 H 0.500737910 -0.056118580 0.360900880 H10 H 0.212960930 0.029722340 0.299076520 H11 H 0.727434660 0.204667070 0.586156890 H12 H 0.867779280 0.068691540 0.565680240 H13 H 0.951425350 0.121102330 0.625230060 H14 H 0.361231610 -0.079587600 0.295955260 H15 H 0.052457310 0.187976770 0.707047720 H16 H 0.098253710 0.219364170 0.596156980 H17 H 0.263505750 0.097254910 0.688432090 H18 H 0.442320980 0.277429230 0.134798520 H19 H 0.340714910 0.274995370 0.240276620 H20 H 0.603392820 0.175242840 0.189582220 N1 N 0.361930450 -0.050610250 0.311788480 N2 N 0.883742840 0.126828460 0.602930870 N3 N 0.453221250 0.254893610 0.171199980 N4 N 0.108528390 0.175806540 0.677161680 O1 O 0.906367720 0.190373960 0.645584670 O2 O 0.209152510 -0.046710380 0.256544810 O3 O 0.576211780 0.234457580 0.092472110 O4 O 0.115636210 0.128782870 0.768519920 #END data_SH1_01228 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5819 _cell_length_b 13.4108 _cell_length_c 33.5173 _cell_angle_alpha 90.0 _cell_angle_beta 124.3233 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495531120 0.160164260 0.908328190 C2 C 0.344807010 0.237338510 0.897728180 C3 C 0.307470120 0.302523680 0.858936540 C4 C 0.177183090 0.377068810 0.843632540 C5 C 0.078521960 0.390072680 0.866166210 C6 C 0.115353370 0.324749260 0.905228720 C7 C 0.253922260 0.247358810 0.920006720 C8 C 0.540269470 0.188244700 0.871449970 C9 C 0.427148790 0.272457960 0.842843270 C10 C 0.444727500 0.309851930 0.807654460 C11 C 0.575205890 0.265275860 0.799370820 C12 C 0.689530330 0.180499790 0.828021410 C13 C 0.665706930 0.143930440 0.864647750 C14 C 0.668789790 0.162936930 0.960733870 C15 C 0.697314530 0.066768350 0.983323960 C16 C 0.844642360 0.052722160 1.030262000 C17 C 0.969812840 0.133461400 1.056743860 C18 C 0.941988950 0.230459630 1.034243940 C19 C 0.784675610 0.241393930 0.984717480 C20 C 0.428214130 0.052135770 0.903400510 C21 C 0.549997700 -0.001078230 0.948217340 C22 C 0.515303080 -0.098954650 0.951780090 C23 C 0.358378650 -0.148120290 0.911046980 C24 C 0.235198830 -0.095041090 0.865822760 C25 C 0.277848720 0.007967170 0.863936070 C26 C 0.083587530 -0.143357730 0.826593410 C27 C 0.038905000 -0.245813600 0.827785050 C28 C 0.316650960 -0.247045990 0.912628860 C29 C 1.064046900 0.308154170 1.060213240 C30 C 1.221336520 0.298697590 1.109523470 C31 C 1.121185120 0.123435060 1.104322790 C32 C 0.019032290 0.337996260 0.926808960 C33 C -0.119325800 0.414582460 0.912599030 C34 C -0.054733040 0.464266560 0.852138640 C35 C 0.815460010 0.137878470 0.819701000 C36 C 0.841121480 0.173233100 0.783422400 C37 C 0.598761890 0.300059440 0.764250010 H1 H 0.146557260 0.427027670 0.814570180 H2 H 0.283227190 0.197930640 0.949080200 H3 H 0.361406190 0.373038590 0.785672050 H4 H 0.749780920 0.080763810 0.886368680 H5 H 0.869137370 -0.018776260 1.048061850 H6 H 0.761709920 0.313200860 0.967343940 H7 H 0.604640260 -0.140589080 0.985032060 H8 H 0.187534530 0.048736990 0.830504380 H9 H 1.152475570 0.053879960 1.123908430 H10 H 1.044600880 0.380641770 1.043805710 H11 H -0.008965850 -0.104535370 0.792767560 H12 H 0.400817310 -0.292234250 0.944822450 H13 H 0.138553530 -0.363884220 0.875238950 H14 H 1.347197460 0.192655950 1.163201190 H15 H 0.738905670 0.282646530 0.731441880 H16 H 0.519497820 0.362840030 0.741255800 H17 H 0.901219210 0.074758250 0.840821690 H18 H -0.242788150 0.529331190 0.863472970 H19 H -0.091024370 0.516248900 0.823365000 H20 H 0.045378490 0.289787190 0.955910280 N1 N 1.236685660 0.200665980 1.128361710 N2 N 0.168081570 -0.291406020 0.873755840 N3 N -0.145404580 0.474785430 0.873980900 N4 N 0.722549260 0.256670950 0.757240860 O1 O -0.090227680 -0.295909110 0.795666590 O2 O 1.337568420 0.361594420 1.135868630 O3 O -0.212522510 0.433229250 0.928892160 O4 O 0.947220590 0.141798420 0.772909230 #END data_SH1_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 26.1012 _cell_length_b 13.2082 _cell_length_c 25.4955 _cell_angle_alpha 90.0 _cell_angle_beta 65.6406 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302099590 1.111746380 0.761657760 C2 C 0.322534280 1.162303180 0.702337920 C3 C 0.367799890 1.104341280 0.660252320 C4 C 0.392296960 1.136078150 0.604320020 C5 C 0.372924890 1.226621590 0.587801440 C6 C 0.327383780 1.285347930 0.629922660 C7 C 0.302987610 1.248667050 0.688281020 C8 C 0.340529500 1.018735440 0.748950030 C9 C 0.378816550 1.016426380 0.688793480 C10 C 0.416923370 0.939537930 0.668125650 C11 C 0.418638470 0.861740820 0.706256900 C12 C 0.380234370 0.863567210 0.766855730 C13 C 0.340896910 0.946213930 0.786480750 C14 C 0.305975860 1.181049970 0.808151530 C15 C 0.251276140 1.192586380 0.855193280 C16 C 0.245175130 1.251551820 0.901416780 C17 C 0.293068920 1.301513900 0.902910620 C18 C 0.348254710 1.290248270 0.855722270 C19 C 0.352439120 1.227305200 0.808024090 C20 C 0.239351390 1.084910540 0.787183760 C21 C 0.210479180 1.133719880 0.842353110 C22 C 0.153969150 1.119955290 0.872712080 C23 C 0.123743500 1.057223710 0.849616480 C24 C 0.152520690 1.007852910 0.794117890 C25 C 0.212078120 1.024776270 0.763851680 C26 C 0.122848120 0.947262520 0.772138730 C27 C 0.063578180 0.929535560 0.801622310 C28 C 0.066534470 1.040673570 0.878473200 C29 C 0.394365460 1.338960000 0.857600540 C30 C 0.391024920 1.401902460 0.904691160 C31 C 0.289328650 1.362065850 0.948604030 C32 C 0.308945930 1.372933450 0.613472020 C33 C 0.332702760 1.410624720 0.555612560 C34 C 0.396183930 1.262255660 0.531818250 C35 C 0.382244550 0.787842930 0.803416170 C36 C 0.421092320 0.705007080 0.784678310 C37 C 0.456327270 0.782161160 0.687674190 H1 H 0.426362790 1.093907870 0.571886240 H2 H 0.268978600 1.291478580 0.720278520 H3 H 0.446136050 0.936059370 0.623127010 H4 H 0.311934170 0.948828990 0.831535710 H5 H 0.204549680 1.261450560 0.937295410 H6 H 0.393259220 1.218029230 0.772441470 H7 H 0.131301290 1.155764230 0.914241930 H8 H 0.234241140 0.988561270 0.722403710 H9 H 0.249908020 1.374669530 0.985557060 H10 H 0.435625800 1.331071110 0.822705470 H11 H 0.143863000 0.910170830 0.730871120 H12 H 0.041761090 1.074428450 0.920031580 H13 H -0.002735770 0.969603400 0.877148250 H14 H 0.331958940 1.452375380 0.982510880 H15 H 0.484753730 0.652002480 0.710517760 H16 H 0.486441460 0.774800150 0.643282950 H17 H 0.353849190 0.788489750 0.848592300 H18 H 0.394408440 1.373220710 0.476385180 H19 H 0.430252930 1.223324260 0.497675930 H20 H 0.275078180 1.417198760 0.644482020 N1 N 0.335086700 1.408158020 0.948869190 N2 N 0.039167610 0.981297080 0.855717600 N3 N 0.377126620 1.347679800 0.517491450 N4 N 0.457001790 0.710004040 0.724499390 O1 O 0.033182440 0.877945980 0.786547810 O2 O 0.428577740 1.448334770 0.911003880 O3 O 0.319955400 1.486424460 0.536226310 O4 O 0.426686510 0.634384580 0.812823690 #END data_SH1_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 12.1249 _cell_length_b 16.1058 _cell_length_c 18.0311 _cell_angle_alpha 90.0 _cell_angle_beta 77.4068 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.929335610 0.755420180 0.674202470 C2 C 0.906893540 0.819306630 0.616159400 C3 C 0.810901150 0.870460580 0.649324480 C4 C 0.776134420 0.931685520 0.607221310 C5 C 0.835113900 0.944719310 0.530475250 C6 C 0.931803380 0.893479210 0.496714620 C7 C 0.965046780 0.829824000 0.543469050 C8 C 0.835911000 0.775555460 0.744045610 C9 C 0.767440640 0.843674130 0.727634990 C10 C 0.678979710 0.871804070 0.782289560 C11 C 0.654756380 0.833553130 0.855491020 C12 C 0.723302550 0.764964320 0.872418340 C13 C 0.815510250 0.737650870 0.812886820 C14 C 0.925926450 0.665398240 0.647058580 C15 C 1.031970230 0.624395620 0.646879200 C16 C 1.047176640 0.543397900 0.624517060 C17 C 0.957843470 0.499697180 0.601413830 C18 C 0.850878150 0.540560160 0.601453050 C19 C 0.839132390 0.625942140 0.625501690 C20 C 1.048630380 0.761433030 0.689531250 C21 C 1.107107810 0.683201880 0.672884030 C22 C 1.215155650 0.674862800 0.682649880 C23 C 1.269703690 0.743763610 0.709321920 C24 C 1.211376050 0.822690750 0.726195070 C25 C 1.097640820 0.828257910 0.714972540 C26 C 1.264986190 0.889032490 0.751988890 C27 C 1.378121860 0.884676630 0.763496690 C28 C 1.378938270 0.738816390 0.720212570 C29 C 0.764905290 0.497668150 0.578976910 C30 C 0.775026810 0.412695510 0.554858780 C31 C 0.968591980 0.417678200 0.578260850 C32 C 0.988320120 0.906615980 0.422334450 C33 C 0.956483840 0.969642750 0.374931530 C34 C 0.803599950 1.005754820 0.485270760 C35 C 0.699122300 0.728362690 0.943499870 C36 C 0.607730300 0.754684380 1.003450660 C37 C 0.566303200 0.859493930 0.912910250 H1 H 0.704287630 0.970952290 0.630800700 H2 H 1.036968960 0.791013420 0.519248020 H3 H 0.626270280 0.922868130 0.771401290 H4 H 0.867541120 0.686575670 0.824476810 H5 H 1.126014020 0.511189070 0.623866300 H6 H 0.759957940 0.657429640 0.625892210 H7 H 1.260919680 0.616770450 0.670553050 H8 H 1.052823440 0.886633170 0.727271660 H9 H 1.045265520 0.382439180 0.576471660 H10 H 0.684961490 0.527502560 0.578802370 H11 H 1.222331210 0.948047860 0.764712060 H12 H 1.428639130 0.682467010 0.709073070 H13 H 1.508215200 0.800459640 0.753161000 H14 H 0.891759400 0.318025770 0.539946630 H15 H 0.480489070 0.841767790 1.022965060 H16 H 0.510937030 0.910108390 0.905284150 H17 H 0.749612520 0.677274300 0.956685490 H18 H 0.836956730 1.061483180 0.380548460 H19 H 0.732629710 1.046751430 0.505765680 H20 H 1.060387370 0.868829790 0.396662610 N1 N 0.883145500 0.378095150 0.556825900 N2 N 1.428178250 0.804635760 0.745354760 N3 N 0.860626600 1.016627870 0.413246320 N4 N 0.545461240 0.822371970 0.981245490 O1 O 1.433652860 0.938757290 0.785859180 O2 O 0.705409660 0.368835950 0.533925810 O3 O 0.999709500 0.986832100 0.308998130 O4 O 0.578586850 0.727270420 1.067940070 #END data_SH1_01231 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.886 _cell_length_b 13.2472 _cell_length_c 25.2373 _cell_angle_alpha 90.0 _cell_angle_beta 123.1648 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823661570 0.277740090 0.834352990 C2 C 0.946226860 0.271672880 0.878457030 C3 C 0.995655500 0.352684230 0.864847790 C4 C 1.104849330 0.361450340 0.898804090 C5 C 1.169562370 0.290234170 0.947664230 C6 C 1.120377950 0.208503890 0.961630020 C7 C 1.005020830 0.202601420 0.924500240 C8 C 0.808386430 0.370858710 0.794109130 C9 C 0.911251350 0.413423070 0.813201670 C10 C 0.916157970 0.497236720 0.783347830 C11 C 0.819254610 0.542325080 0.733324330 C12 C 0.715433600 0.499902080 0.713851700 C13 C 0.714629390 0.411553930 0.746803980 C14 C 0.772941160 0.181788920 0.794981710 C15 C 0.695704360 0.140301000 0.806787470 C16 C 0.640882830 0.054336200 0.776416240 C17 C 0.660372230 0.005954020 0.733069840 C18 C 0.737985690 0.047279870 0.720948000 C19 C 0.793628280 0.137977090 0.754149910 C20 C 0.767110480 0.286633000 0.869881180 C21 C 0.692136730 0.204498520 0.852652790 C22 C 0.632907950 0.197850680 0.878953110 C23 C 0.645581110 0.272374090 0.923437510 C24 C 0.720882820 0.355255020 0.941003770 C25 C 0.781347310 0.358844570 0.911944750 C26 C 0.732548570 0.427022250 0.984140030 C27 C 0.673098110 0.424703680 1.013552520 C28 C 0.587748570 0.269345740 0.951519250 C29 C 0.756249320 -0.000165640 0.678873640 C30 C 0.701669560 -0.090467500 0.645399790 C31 C 0.607181310 -0.081172980 0.701025130 C32 C 1.183790970 0.139931330 1.009045090 C33 C 1.298691520 0.144579410 1.046487560 C34 C 1.280402950 0.295490740 0.983494180 C35 C 0.622069210 0.544162490 0.665352820 C36 C 0.621267230 0.632085800 0.632010370 C37 C 0.819487420 0.627183160 0.701482270 H1 H 1.143941520 0.421610660 0.889510950 H2 H 0.966937670 0.142151660 0.934251940 H3 H 0.992403070 0.530668380 0.796792820 H4 H 0.637941830 0.378869480 0.732924900 H5 H 0.582460930 0.021649870 0.784457800 H6 H 0.851807220 0.169880610 0.745709640 H7 H 0.576057050 0.136907950 0.866806610 H8 H 0.837875770 0.420118990 0.924470260 H9 H 0.548075880 -0.117124050 0.707172850 H10 H 0.813839090 0.029974610 0.669510890 H11 H 0.788372920 0.489012010 0.997539870 H12 H 0.529938700 0.210334000 0.941206910 H13 H 0.558624430 0.337649640 1.013568450 H14 H 0.587786400 -0.188886740 0.637247400 H15 H 0.728017970 0.730164850 0.631531430 H16 H 0.893132010 0.663736150 0.712857940 H17 H 0.544385320 0.513186240 0.650493720 H18 H 1.420423550 0.231881820 1.055176190 H19 H 1.323738280 0.353855400 0.976325240 H20 H 1.147993030 0.078823900 1.019822050 N1 N 0.627109450 -0.125085280 0.660509410 N2 N 0.601310320 0.340465150 0.993225130 N3 N 1.339287160 0.227454890 1.029165200 N4 N 0.727092890 0.668022020 0.654602220 O1 O 0.676660010 0.483447030 1.051986990 O2 O 0.711161770 -0.138627870 0.607439510 O3 O 1.362455420 0.088697960 1.089254260 O4 O 0.544462070 0.677367620 0.588770940 #END data_SH1_01232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.0013 _cell_length_b 19.0161 _cell_length_c 29.181 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334033860 0.979547270 0.151311810 C2 C 0.387492690 1.048149350 0.141018970 C3 C 0.398348560 1.089160260 0.182373010 C4 C 0.444150610 1.152547140 0.180931780 C5 C 0.481082200 1.177900230 0.138418020 C6 C 0.470427370 1.136911320 0.096657040 C7 C 0.421618600 1.070479690 0.100008410 C8 C 0.315523600 0.985767180 0.202955290 C9 C 0.354285240 1.050959630 0.220299300 C10 C 0.345647300 1.067145580 0.265718010 C11 C 0.298218860 1.019347440 0.295823260 C12 C 0.259027220 0.953635270 0.278611050 C13 C 0.269999800 0.939057320 0.230488760 C14 C 0.242451210 0.970768090 0.123051420 C15 C 0.246406180 0.906582480 0.096624250 C16 C 0.171760250 0.888467010 0.068890780 C17 C 0.090087660 0.933248880 0.066218780 C18 C 0.085601840 0.997929690 0.092720110 C19 C 0.166106270 1.014635360 0.121411030 C20 C 0.390688370 0.913509020 0.138213810 C21 C 0.337178440 0.871521940 0.105907360 C22 C 0.374688930 0.810086530 0.089641810 C23 C 0.466829410 0.787742690 0.104735180 C24 C 0.521099830 0.829727260 0.137245520 C25 C 0.478400120 0.894007670 0.153349240 C26 C 0.610279790 0.807611680 0.151636360 C27 C 0.653937760 0.743814890 0.135991120 C28 C 0.508239510 0.726057640 0.089393110 C29 C 0.006165320 1.040923860 0.089885300 C30 C -0.074618770 1.025180040 0.061526220 C31 C 0.012527300 0.917494400 0.038729320 C32 C 0.506451250 1.161953430 0.055661320 C33 C 0.555219860 1.227927410 0.051653270 C34 C 0.528030150 1.241665860 0.134972480 C35 C 0.213233940 0.907710200 0.308061140 C36 C 0.201622770 0.921309640 0.356044020 C37 C 0.287437370 1.033047690 0.342077980 H1 H 0.453236740 1.184357130 0.211506290 H2 H 0.413010870 1.039192910 0.069216630 H3 H 0.374138610 1.115767380 0.279599470 H4 H 0.241219650 0.890305060 0.217040670 H5 H 0.172972520 0.840546760 0.048691720 H6 H 0.164028600 1.062663500 0.141419210 H7 H 0.335947180 0.777598990 0.065357040 H8 H 0.517827070 0.925992100 0.177609850 H9 H 0.009787240 0.870420140 0.017840420 H10 H 0.002106070 1.089177390 0.109469610 H11 H 0.651265330 0.838469700 0.175823570 H12 H 0.472913810 0.691579110 0.065164920 H13 H 0.624830930 0.661069310 0.092746150 H14 H -0.119861840 0.948639080 0.016652700 H15 H 0.234915820 0.997592780 0.403440560 H16 H 0.314399660 1.080697170 0.357812350 H17 H 0.183810090 0.858663970 0.295600290 H18 H 0.596336550 1.310990240 0.092319540 H19 H 0.539171530 1.275596760 0.164325780 H20 H 0.498907430 1.131859820 0.024381420 N1 N -0.063372690 0.960588210 0.036881870 N2 N 0.595041550 0.706325600 0.104167370 N3 N 0.562043100 1.264221160 0.094526330 N4 N 0.242500850 0.987125550 0.369606950 O1 O 0.731656390 0.719172230 0.146230420 O2 O -0.148082310 1.058924250 0.056312930 O3 O 0.589775600 1.255194250 0.017555050 O4 O 0.162806590 0.884951510 0.385109770 #END data_SH1_01233 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 31.7942 _cell_length_b 13.3248 _cell_length_c 18.4608 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121290460 0.688643190 0.594449270 C2 C 0.090065200 0.679404530 0.657422830 C3 C 0.060112000 0.600298680 0.643139030 C4 C 0.029342590 0.579269260 0.692499800 C5 C 0.026997090 0.635823400 0.758074590 C6 C 0.057036650 0.715548720 0.772822570 C7 C 0.088847890 0.734730410 0.719085140 C8 C 0.105968220 0.606372440 0.542685610 C9 C 0.069851560 0.555574110 0.572883920 C10 C 0.051117290 0.479283450 0.535441670 C11 C 0.067425490 0.450195500 0.466499790 C12 C 0.103765800 0.500981100 0.435764910 C13 C 0.122351860 0.580876200 0.477367490 C14 C 0.121865580 0.793353850 0.559970530 C15 C 0.163698340 0.835464980 0.563247820 C16 C 0.171273610 0.928738310 0.535454060 C17 C 0.137678220 0.984116300 0.503247730 C18 C 0.095493970 0.942210250 0.499752040 C19 C 0.089161160 0.843673700 0.529811110 C20 C 0.167263950 0.675444160 0.617738250 C21 C 0.191497100 0.763266410 0.598623390 C22 C 0.233420250 0.767336440 0.614540800 C23 C 0.253051370 0.684485650 0.650083930 C24 C 0.228862070 0.595845660 0.669485930 C25 C 0.184803020 0.595279800 0.651515570 C26 C 0.248181380 0.516024880 0.703907100 C27 C 0.291981370 0.515221160 0.722231490 C28 C 0.295356670 0.684570670 0.667497350 C29 C 0.063181610 0.996469540 0.468439280 C30 C 0.068876220 1.094621230 0.438251880 C31 C 0.143557590 1.078791780 0.474273130 C32 C 0.054481880 0.769872710 0.836496460 C33 C 0.023050670 0.751879520 0.890603220 C34 C -0.003483580 0.617767830 0.809903260 C35 C 0.119311340 0.472214850 0.368957000 C36 C 0.101238320 0.392896760 0.326767140 C37 C 0.049712530 0.373522880 0.426269080 H1 H 0.006466110 0.520237610 0.683061330 H2 H 0.111520160 0.793901200 0.729161010 H3 H 0.023956300 0.439930530 0.556931530 H4 H 0.149473560 0.619607770 0.455303540 H5 H 0.202408850 0.962053240 0.537243630 H6 H 0.057908670 0.811220420 0.527695030 H7 H 0.252319290 0.832429510 0.600759500 H8 H 0.166266900 0.529799680 0.665563990 H9 H 0.173922570 1.115731400 0.474536460 H10 H 0.031670450 0.965964270 0.465557650 H11 H 0.230464120 0.449698760 0.718584270 H12 H 0.315738240 0.747441170 0.655070250 H13 H 0.344004350 0.606295090 0.713508870 H14 H 0.115969240 1.198488860 0.423213630 H15 H 0.052536110 0.291493260 0.332463210 H16 H 0.022587150 0.331664650 0.444992600 H17 H 0.146343250 0.509522670 0.345594850 H18 H -0.027379870 0.658410160 0.908769340 H19 H -0.027110760 0.559848330 0.803399580 H20 H 0.076684160 0.829363470 0.848003570 N1 N 0.111378490 1.129183080 0.444299600 N2 N 0.312998100 0.605584460 0.700951870 N3 N -0.004947790 0.672150240 0.871104670 N4 N 0.065713160 0.347730360 0.361564150 O1 O 0.312299300 0.449542100 0.752379950 O2 O 0.042897300 1.149173820 0.409472650 O3 O 0.017766400 0.794697410 0.948420980 O4 O 0.112178420 0.361220740 0.267585620 #END data_SH1_01234 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1155 _cell_length_b 13.0262 _cell_length_c 20.9374 _cell_angle_alpha 90.0 _cell_angle_beta 107.0459 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.680551910 0.403288630 0.287778590 C2 C 0.740273010 0.481142320 0.341819700 C3 C 0.663617540 0.511391080 0.379899160 C4 C 0.699708590 0.580561930 0.430807340 C5 C 0.813316870 0.622616880 0.446062920 C6 C 0.890949320 0.592529880 0.407954610 C7 C 0.848778540 0.519401130 0.354831620 C8 C 0.561617550 0.392316970 0.299065680 C9 C 0.554223580 0.456995390 0.353722520 C10 C 0.455154390 0.458953880 0.372288920 C11 C 0.359308380 0.396842430 0.337426530 C12 C 0.366121840 0.331556140 0.282366140 C13 C 0.472405900 0.332271300 0.264759730 C14 C 0.674390430 0.438396650 0.216897800 C15 C 0.730343830 0.364376930 0.185364560 C16 C 0.734787480 0.380687930 0.121717190 C17 C 0.683912330 0.471076320 0.086696270 C18 C 0.627443720 0.545910720 0.118112860 C19 C 0.625107270 0.525143160 0.185235710 C20 C 0.745957000 0.301301210 0.293342410 C21 C 0.774170380 0.280430330 0.232175070 C22 C 0.832769560 0.193019890 0.226365090 C23 C 0.865835660 0.122682490 0.280977460 C24 C 0.837735410 0.143176390 0.342693560 C25 C 0.775887430 0.236325470 0.346281450 C26 C 0.870177600 0.074553050 0.395285710 C27 C 0.931762330 -0.018520910 0.392647410 C28 C 0.925261380 0.033083460 0.277846440 C29 C 0.578436540 0.633191450 0.083751610 C30 C 0.579912220 0.655179070 0.016939990 C31 C 0.685856470 0.491463240 0.022213010 C32 C 1.000798730 0.633731500 0.423136760 C33 C 1.044282580 0.706591690 0.475807530 C34 C 0.854333570 0.692890600 0.497023970 C35 C 0.272797800 0.271695320 0.248939590 C36 C 0.166336610 0.269969030 0.265738420 C37 C 0.256979490 0.395821500 0.354090570 H1 H 0.643801630 0.604539740 0.460160310 H2 H 0.905475510 0.496061480 0.325879520 H3 H 0.447404190 0.506867070 0.413169430 H4 H 0.479061540 0.284069370 0.223824660 H5 H 0.776307270 0.326281800 0.096915940 H6 H 0.583376060 0.580098150 0.209467250 H7 H 0.854998150 0.175564010 0.180960210 H8 H 0.754179160 0.252875930 0.391915030 H9 H 0.726043090 0.439945070 -0.004988810 H10 H 0.536193800 0.689367580 0.106675900 H11 H 0.849691030 0.089077360 0.441438810 H12 H 0.949729230 0.011716900 0.233841310 H13 H 0.998817580 -0.097136930 0.327269500 H14 H 0.639131560 0.591437640 -0.056760920 H15 H 0.093570100 0.336364610 0.332972080 H16 H 0.244336500 0.442050470 0.394404510 H17 H 0.276969960 0.222834800 0.207890190 H18 H 0.990931780 0.782639600 0.547689350 H19 H 0.802409540 0.719584500 0.527938840 H20 H 1.059263230 0.611853080 0.395085030 N1 N 0.637296640 0.577120130 -0.009539940 N2 N 0.955293420 -0.031695150 0.329997030 N3 N 0.961604480 0.731207610 0.510271890 N4 N 0.168201450 0.336622270 0.320433720 O1 O 0.964671990 -0.084352990 0.435602420 O2 O 0.539810630 0.729147490 -0.018067540 O3 O 1.138973460 0.747834380 0.493627340 O4 O 0.078847380 0.220608860 0.239969030 #END data_SH1_01235 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.3474 _cell_length_b 9.675 _cell_length_c 19.9125 _cell_angle_alpha 90.0 _cell_angle_beta 94.1349 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388470840 1.199258770 0.539630140 C2 C 0.373204240 1.123712540 0.600515760 C3 C 0.332727780 1.167141070 0.611395560 C4 C 0.313298410 1.112396330 0.663319070 C5 C 0.333204400 1.012317020 0.706614910 C6 C 0.373941500 0.968105570 0.695971030 C7 C 0.393087380 1.028898350 0.640563570 C8 C 0.352391930 1.290457490 0.516909520 C9 C 0.319982630 1.269237620 0.560198100 C10 C 0.284805910 1.340634980 0.548862440 C11 C 0.280307910 1.436030480 0.494121480 C12 C 0.312797540 1.457924510 0.450342840 C13 C 0.349243430 1.380180540 0.464429350 C14 C 0.427160200 1.281693480 0.556623670 C15 C 0.458561600 1.235530860 0.515575310 C16 C 0.495714570 1.295480840 0.522586360 C17 C 0.503267130 1.403712490 0.570590760 C18 C 0.471807210 1.450718580 0.612076220 C19 C 0.433193690 1.384186520 0.602750710 C20 C 0.401128290 1.101135350 0.484478210 C21 C 0.442621860 1.124965290 0.471399800 C22 C 0.460081520 1.048299940 0.423829850 C23 C 0.437117970 0.944805680 0.387259670 C24 C 0.395340640 0.920243380 0.400149000 C25 C 0.378355040 1.003795630 0.450764160 C26 C 0.373371550 0.819741250 0.364452630 C27 C 0.389755320 0.735578600 0.313907150 C28 C 0.453259080 0.864202330 0.338584250 C29 C 0.479437340 1.555622250 0.658413010 C30 C 0.517666430 1.623051670 0.668410760 C31 C 0.540289440 1.468044350 0.579783920 C32 C 0.392947820 0.871127930 0.738201600 C33 C 0.374383460 0.809494000 0.793593040 C34 C 0.314978430 0.953542250 0.759921970 C35 C 0.308127940 1.550547420 0.397464370 C36 C 0.272089240 1.628839380 0.382663480 C37 C 0.245378920 1.511029790 0.480331070 H1 H 0.282894110 1.143282900 0.672564670 H2 H 0.423465240 0.997165040 0.631856050 H3 H 0.260009780 1.326569770 0.580639580 H4 H 0.373796120 1.395165460 0.432314470 H5 H 0.519810690 1.262688930 0.492369100 H6 H 0.409369510 1.417876200 0.633250930 H7 H 0.491193260 1.064174680 0.413057040 H8 H 0.347239310 0.986939040 0.461050050 H9 H 0.565423930 1.439624960 0.551061800 H10 H 0.456230340 1.591382090 0.689534630 H11 H 0.342256820 0.800629620 0.373657340 H12 H 0.484118810 0.875466320 0.325732670 H13 H 0.443025950 0.708987590 0.269398090 H14 H 0.573760090 1.616140260 0.631717700 H15 H 0.216286150 1.654580620 0.418761000 H16 H 0.219675020 1.501235650 0.510329530 H17 H 0.332122920 1.567609170 0.364581610 H18 H 0.320841170 0.817111980 0.838776150 H19 H 0.284697770 0.980407480 0.771534800 H20 H 0.423264680 0.837508410 0.730719370 N1 N 0.546549220 1.569604930 0.625315850 N2 N 0.430957670 0.767562350 0.304960380 N3 N 0.334420760 0.859625240 0.799850180 N4 N 0.241975890 1.600066110 0.428486790 O1 O 0.373362140 0.644446340 0.279447450 O2 O 0.527816090 1.716077770 0.707514920 O3 O 0.388120940 0.723537800 0.833912910 O4 O 0.264598990 1.712901560 0.337712280 #END data_SH1_01236 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4415 _cell_length_b 14.9419 _cell_length_c 24.237 _cell_angle_alpha 90.0 _cell_angle_beta 46.8787 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.454299700 0.789701770 0.644454960 C2 C 0.451395360 0.689927160 0.660444260 C3 C 0.384431110 0.676438370 0.739063590 C4 C 0.370676670 0.592093240 0.765565970 C5 C 0.422771270 0.517620480 0.715199600 C6 C 0.490284330 0.530682580 0.635999450 C7 C 0.502161250 0.620861780 0.610902040 C8 C 0.381850840 0.831740040 0.722334370 C9 C 0.341839230 0.763274250 0.776962220 C10 C 0.275456930 0.786219910 0.850290170 C11 C 0.245986750 0.878016380 0.872489230 C12 C 0.285947510 0.947290930 0.817818310 C13 C 0.355654150 0.919620840 0.741283630 C14 C 0.589034630 0.826827590 0.582750290 C15 C 0.604903660 0.864556930 0.521835190 C16 C 0.718414160 0.901489130 0.460739650 C17 C 0.820894610 0.902548230 0.457522780 C18 C 0.805615730 0.864704430 0.518624280 C19 C 0.684159600 0.826593770 0.581716270 C20 C 0.394914320 0.810291330 0.612284020 C21 C 0.486038550 0.854428350 0.539918300 C22 C 0.452685560 0.878844110 0.501162710 C23 C 0.327582280 0.860492850 0.532559300 C24 C 0.235361850 0.816094620 0.605365420 C25 C 0.275211750 0.791752210 0.643928670 C26 C 0.114456880 0.798625540 0.635258960 C27 C 0.073074580 0.822337190 0.597719530 C28 C 0.288724800 0.883698210 0.495797470 C29 C 0.905470930 0.866080020 0.514949350 C30 C 1.027015810 0.903697920 0.452634510 C31 C 0.937783040 0.939062650 0.397083140 C32 C 0.540383150 0.458098070 0.587697520 C33 C 0.529527040 0.367882840 0.611632840 C34 C 0.411688440 0.430840080 0.738956770 C35 C 0.256902720 1.035994650 0.839911670 C36 C 0.187633590 1.064811510 0.915801640 C37 C 0.179074730 0.905027610 0.945910830 H1 H 0.320799010 0.580172390 0.824363670 H2 H 0.552198650 0.631881930 0.552026090 H3 H 0.244314500 0.736074620 0.892408200 H4 H 0.386237240 0.970359730 0.699736140 H5 H 0.732772070 0.930258990 0.414247860 H6 H 0.671020750 0.798054400 0.627804420 H7 H 0.519362390 0.912071860 0.446712210 H8 H 0.207703560 0.758599030 0.698292910 H9 H 0.957534660 0.968692390 0.349142640 H10 H 0.895090300 0.838098010 0.560126290 H11 H 0.045098700 0.765611900 0.689404700 H12 H 0.351163330 0.916950100 0.441358210 H13 H 0.142798610 0.882826690 0.499334410 H14 H 1.117818890 0.966029570 0.351058780 H15 H 0.103627160 1.011043270 1.019116570 H16 H 0.145642210 0.857962070 0.990281490 H17 H 0.286199180 1.088075070 0.799667420 H18 H 0.453074990 0.298701980 0.708223410 H19 H 0.362959410 0.414956490 0.796936390 H20 H 0.590797510 0.467084290 0.528649780 N1 N 1.032518330 0.939149370 0.395553060 N2 N 0.170442930 0.865601390 0.526658840 N3 N 0.461645140 0.362040930 0.690332670 N4 N 0.152665690 0.991860220 0.965213030 O1 O -0.030483130 0.810382150 0.618479420 O2 O 1.121410860 0.908624730 0.443287600 O3 O 0.569593120 0.299082940 0.574363290 O4 O 0.156751340 1.140628370 0.941650830 #END data_SH1_01237 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 42.9806 _cell_length_b 8.7564 _cell_length_c 24.4512 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127825200 0.706846540 0.742250270 C2 C 0.152331410 0.582696860 0.752355860 C3 C 0.173843710 0.630909490 0.794351500 C4 C 0.197653070 0.537002860 0.809792650 C5 C 0.201119540 0.391385670 0.784223750 C6 C 0.179556480 0.342087560 0.741927570 C7 C 0.154868640 0.445235980 0.727142020 C8 C 0.137641860 0.831088910 0.782956510 C9 C 0.164847670 0.783003770 0.813091960 C10 C 0.177540900 0.877015790 0.851688860 C11 C 0.163778670 1.022612030 0.862006640 C12 C 0.136395040 1.071777730 0.831834980 C13 C 0.123921380 0.968524480 0.791606980 C14 C 0.126957500 0.762683750 0.682818220 C15 C 0.096284160 0.740867790 0.659938930 C16 C 0.090363060 0.783072150 0.607172740 C17 C 0.114614380 0.848682450 0.574907910 C18 C 0.145542920 0.870994670 0.597661720 C19 C 0.150581090 0.824613230 0.653447120 C20 C 0.094369720 0.650873830 0.750870840 C21 C 0.076329780 0.672397460 0.701609220 C22 C 0.045753270 0.629996840 0.700328060 C23 C 0.031798130 0.564472250 0.747845220 C24 C 0.049809580 0.542465380 0.797572020 C25 C 0.081927740 0.589051150 0.796810450 C26 C 0.036069020 0.478882840 0.843362200 C27 C 0.004145730 0.431820380 0.844895440 C28 C 0.000960530 0.519480300 0.748837160 C29 C 0.168863640 0.934649170 0.566063070 C30 C 0.164292460 0.981487500 0.510481020 C31 C 0.109923040 0.893483310 0.521302690 C32 C 0.183125200 0.200839020 0.717422140 C33 C 0.207545160 0.096656340 0.731589220 C34 C 0.224783840 0.291791730 0.798241550 C35 C 0.123247250 1.213008980 0.842148950 C36 C 0.135330270 1.317299210 0.882015030 C37 C 0.175650900 1.122316820 0.900587530 H1 H 0.214122200 0.570530420 0.841229510 H2 H 0.138565760 0.410393220 0.695680490 H3 H 0.197968010 0.843588030 0.874881210 H4 H 0.103507650 1.003258710 0.768707330 H5 H 0.067525190 0.767889300 0.589024650 H6 H 0.173500910 0.840369690 0.671103710 H7 H 0.031698730 0.644951980 0.663838810 H8 H 0.095719120 0.573523630 0.833527510 H9 H 0.087630940 0.881089100 0.501077330 H10 H 0.191963350 0.951758530 0.582606370 H11 H 0.049267400 0.462005170 0.880580500 H12 H -0.014164980 0.531646180 0.713646640 H13 H -0.034164450 0.425484760 0.794472090 H14 H 0.129520070 0.987384190 0.452670010 H15 H 0.171080810 1.330906760 0.937779560 H16 H 0.195978110 1.095063350 0.924923790 H17 H 0.102864470 1.250700630 0.819921350 H18 H 0.244892150 0.083268230 0.784029750 H19 H 0.241880090 0.319152300 0.829307970 H20 H 0.167204100 0.163044150 0.685901270 N1 N 0.133163230 0.954906730 0.491903400 N2 N -0.011560510 0.458130170 0.794112420 N3 N 0.227489330 0.155492040 0.773505300 N4 N 0.162226620 1.258591430 0.909448810 O1 O -0.010383220 0.374789870 0.882681970 O2 O 0.182995820 1.038516510 0.478873100 O3 O 0.212952450 -0.029994800 0.712888080 O4 O 0.125752550 1.443939040 0.894529660 #END data_SH1_01238 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.6608 _cell_length_b 14.3322 _cell_length_c 19.784 _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 0.836742250 0.171720050 0.748035470 C2 C 0.837777510 0.076048450 0.782759420 C3 C 0.930081300 0.029636210 0.770894900 C4 C 0.946608310 -0.056930640 0.797432260 C5 C 0.872278770 -0.101071210 0.836833460 C6 C 0.779197650 -0.054781550 0.848989420 C7 C 0.765432600 0.036360590 0.819920760 C8 C 0.938303850 0.174977560 0.715077710 C9 C 0.991639520 0.090216160 0.729454980 C10 C 1.084225480 0.078501540 0.704793040 C11 C 1.127765890 0.150364400 0.664854790 C12 C 1.074525960 0.235862860 0.650176740 C13 C 0.977208880 0.244776930 0.677335190 C14 C 0.752719860 0.183113350 0.697286220 C15 C 0.692559030 0.262169840 0.715390580 C16 C 0.613234270 0.284958250 0.676730150 C17 C 0.590286190 0.230298270 0.618505210 C18 C 0.650507970 0.150635830 0.599970510 C19 C 0.733247210 0.129546280 0.642365600 C20 C 0.818157950 0.252732070 0.797035070 C21 C 0.732626820 0.304797910 0.776471700 C22 C 0.702804690 0.380256050 0.813282700 C23 C 0.756559550 0.407207300 0.872020630 C24 C 0.842716960 0.355140100 0.893023440 C25 C 0.871097290 0.276211010 0.852509950 C26 C 0.894244690 0.381827130 0.949997780 C27 C 0.867120360 0.460153310 0.990947610 C28 C 0.729672730 0.482945890 0.911151160 C29 C 0.627642570 0.098165250 0.543476340 C30 C 0.545612810 0.118070420 0.500684640 C31 C 0.510922290 0.250198650 0.577574140 C32 C 0.707699830 -0.098153830 0.887214810 C33 C 0.720056540 -0.188822000 0.916546010 C34 C 0.885049090 -0.188607380 0.864890120 C35 C 1.117375180 0.305028090 0.611449860 C36 C 1.214124230 0.297413850 0.583990500 C37 C 1.221207780 0.142221430 0.638616110 H1 H 1.015305070 -0.093270860 0.789259920 H2 H 0.696478390 0.071939110 0.828459370 H3 H 1.125830510 0.015499360 0.714867880 H4 H 0.936399520 0.308055140 0.666907870 H5 H 0.566880340 0.343991250 0.689242310 H6 H 0.778984340 0.070384660 0.629328970 H7 H 0.638815380 0.420525320 0.798909430 H8 H 0.935169630 0.236558890 0.867400050 H9 H 0.462163240 0.308215280 0.587592270 H10 H 0.671992020 0.038740390 0.529235560 H11 H 0.958469990 0.343551400 0.966069060 H12 H 0.666517140 0.525645770 0.899244080 H13 H 0.761369620 0.562280210 0.994534110 H14 H 0.432780800 0.212660700 0.493406910 H15 H 1.328831220 0.204384520 0.582186420 H16 H 1.266088960 0.080963400 0.647017680 H17 H 1.078382740 0.368930030 0.600229050 H18 H 0.823840920 -0.292602900 0.922098590 H19 H 0.952035590 -0.228110400 0.858412360 H20 H 0.638166200 -0.064309240 0.896567440 N1 N 0.491062040 0.197582760 0.523099260 N2 N 0.781596730 0.506710980 0.966164620 N3 N 0.813855780 -0.228471850 0.901739230 N4 N 1.260350650 0.210946590 0.601210510 O1 O 0.906715120 0.490025430 1.041924110 O2 O 0.518491050 0.076955790 0.449927140 O3 O 0.662550940 -0.233656450 0.950938810 O4 O 1.259143210 0.353476340 0.549376700 #END data_SH1_01239 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 56.9031 _cell_length_b 27.4815 _cell_length_c 13.406 _cell_angle_alpha 90.0 _cell_angle_beta 21.1114 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270665590 0.589374190 0.838318740 C2 C 0.237451060 0.589833320 1.072351710 C3 C 0.240707850 0.542141630 1.104541160 C4 C 0.213940980 0.534417530 1.302491760 C5 C 0.182826210 0.573668240 1.476764610 C6 C 0.179364050 0.621768270 1.445562690 C7 C 0.208316260 0.628006280 1.233923130 C8 C 0.293232110 0.536330720 0.740327480 C9 C 0.274868210 0.509380930 0.901219960 C10 C 0.290310540 0.461180120 0.847947890 C11 C 0.324612120 0.437705730 0.632883490 C12 C 0.343253440 0.464597530 0.470096630 C13 C 0.325830270 0.515293470 0.534444460 C14 C 0.225348110 0.605166890 0.932675060 C15 C 0.252523530 0.646576600 0.773267530 C16 C 0.219863600 0.666599630 0.823822110 C17 C 0.158901420 0.646383220 1.034538570 C18 C 0.131252680 0.604705130 1.195796440 C19 C 0.167577580 0.584962920 1.134478610 C20 C 0.326630370 0.626174950 0.607944200 C21 C 0.314541070 0.659441760 0.574430120 C22 C 0.358507290 0.695362700 0.379311200 C23 C 0.416285240 0.699788220 0.209346270 C24 C 0.428781280 0.666438010 0.241891520 C25 C 0.380947040 0.629225140 0.450377670 C26 C 0.484888940 0.671048020 0.076229530 C27 C 0.533041120 0.707844940 -0.132288750 C28 C 0.462416290 0.735455330 0.008742160 C29 C 0.072181860 0.585404080 1.399381100 C30 C 0.035329020 0.604554930 1.463378880 C31 C 0.123776250 0.665175470 1.094416120 C32 C 0.149111440 0.659529630 1.615445380 C33 C 0.120025860 0.654020090 1.827171700 C34 C 0.154923340 0.567910950 1.680431420 C35 C 0.376469510 0.441514760 0.262264920 C36 C 0.394226030 0.391100800 0.195229870 C37 C 0.341482910 0.389020620 0.570082130 H1 H 0.215736100 0.498941590 1.330864980 H2 H 0.206203560 0.663627130 1.207644210 H3 H 0.277075430 0.440125680 0.965798450 H4 H 0.339328640 0.535928780 0.415212620 H5 H 0.239224010 0.697710050 0.707012940 H6 H 0.147710810 0.553882560 1.252652640 H7 H 0.350570090 0.720809970 0.350022790 H8 H 0.389450620 0.604022980 0.477571540 H9 H 0.140705910 0.696163920 0.984612470 H10 H 0.051178630 0.554385450 1.520571340 H11 H 0.494656900 0.646416420 0.098768460 H12 H 0.457071940 0.761829510 -0.029631650 H13 H 0.549851900 0.765013320 -0.294597140 H14 H 0.041147870 0.659422710 1.336264680 H15 H 0.385914610 0.332199000 0.322057280 H16 H 0.329544350 0.366234290 0.680752820 H17 H 0.390570600 0.461196470 0.139889260 H18 H 0.105653530 0.600932310 1.990079870 H19 H 0.155252790 0.533361100 1.718086600 H20 H 0.146269520 0.695470100 1.593939630 N1 N 0.066547980 0.645421980 1.293784850 N2 N 0.516326580 0.738773920 -0.148184310 N3 N 0.125962520 0.605478240 1.841427220 N4 N 0.373763590 0.367877290 0.366614670 O1 O 0.584033280 0.715365600 -0.289570730 O2 O -0.016959580 0.590642110 1.637217160 O3 O 0.092217930 0.684496630 1.988241720 O4 O 0.423317490 0.367019240 0.017658700 #END data_SH1_01240 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.6824 _cell_length_b 13.2457 _cell_length_c 18.7501 _cell_angle_alpha 90.0 _cell_angle_beta 110.8029 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.669300630 0.838977020 0.898411010 C2 C 0.671489950 0.925914080 0.953062240 C3 C 0.585400950 0.979016430 0.927448100 C4 C 0.572581050 1.059538160 0.968039330 C5 C 0.644607900 1.090749830 1.035715790 C6 C 0.731439150 1.037664870 1.061845660 C7 C 0.741485790 0.953316980 1.017053310 C8 C 0.572775780 0.848111170 0.838859330 C9 C 0.524952750 0.931371210 0.857520740 C10 C 0.437445520 0.953021380 0.811714380 C11 C 0.393728280 0.892993100 0.745503430 C12 C 0.441435940 0.809075960 0.726361240 C13 C 0.533526950 0.789407330 0.776461640 C14 C 0.744389190 0.846294700 0.863995620 C15 C 0.800548490 0.756671450 0.881805740 C16 C 0.871846130 0.747476340 0.856531700 C17 C 0.890402340 0.826774810 0.812537270 C18 C 0.834167890 0.917195590 0.794385700 C19 C 0.759892590 0.923196100 0.822365520 C20 C 0.688557810 0.735591020 0.937748150 C21 C 0.766363170 0.688885180 0.926969390 C22 C 0.795426190 0.595935080 0.957500690 C23 C 0.748542340 0.545448150 0.999997680 C24 C 0.670179920 0.591988810 1.011079870 C25 C 0.642280580 0.689976380 0.977745820 C26 C 0.625268250 0.542447240 1.052342600 C27 C 0.652031100 0.444925330 1.085942360 C28 C 0.775006570 0.451324890 1.032164080 C29 C 0.852724020 0.993545820 0.751733510 C30 C 0.926329140 0.988935540 0.723403570 C31 C 0.961635710 0.821463990 0.785488550 C32 C 0.800751720 1.068519770 1.127461510 C33 C 0.792026110 1.152271550 1.172775440 C34 C 0.635385900 1.171707980 1.078988740 C35 C 0.398464730 0.751410630 0.662107550 C36 C 0.306869740 0.769833080 0.611576710 C37 C 0.305290020 0.911504430 0.697148170 H1 H 0.508569190 1.100691340 0.950013330 H2 H 0.805767720 0.912821770 1.035672250 H3 H 0.400037430 1.015140390 0.824473350 H4 H 0.570170370 0.727133500 0.763088870 H5 H 0.915053730 0.680934680 0.869135330 H6 H 0.717229690 0.990071250 0.809393640 H7 H 0.853680010 0.559230790 0.950225010 H8 H 0.583972850 0.725838650 0.985415320 H9 H 1.006946730 0.756932060 0.796292320 H10 H 0.811284850 1.061153200 0.737902860 H11 H 0.566871950 0.576420750 1.060927880 H12 H 0.832601840 0.411141000 1.026762740 H13 H 0.749506390 0.336656740 1.095243160 H14 H 1.029842020 0.892676240 0.724651300 H15 H 0.201057450 0.867907250 0.600146450 H16 H 0.264713330 0.972434440 0.707029750 H17 H 0.433362780 0.688785880 0.647346310 H18 H 0.696939740 1.258800900 1.173757190 H19 H 0.573102600 1.215527170 1.063761120 H20 H 0.865641080 1.029529890 1.147408150 N1 N 0.977515240 0.897200630 0.744227190 N2 N 0.729644000 0.405585650 1.071873990 N3 N 0.704293340 1.199414600 1.142410480 N4 N 0.265852060 0.853796880 0.635254110 O1 O 0.617836910 0.394323980 1.123262230 O2 O 0.949055030 1.051222760 0.685493850 O3 O 0.848104230 1.186115880 1.231298460 O4 O 0.262272630 0.724318790 0.553647660 #END data_SH1_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 14.3842 _cell_length_b 17.488 _cell_length_c 34.4569 _cell_angle_alpha 90.0 _cell_angle_beta 133.8551 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.016968130 0.085387620 0.864973830 C2 C -0.024792250 0.014912170 0.829575840 C3 C -0.092197380 0.037974730 0.775301820 C4 C -0.137999070 -0.016067090 0.736970650 C5 C -0.118868060 -0.095226940 0.750869910 C6 C -0.051111730 -0.118867540 0.805413850 C7 C -0.004744930 -0.059707260 0.844303000 C8 C -0.033790060 0.151149060 0.825118190 C9 C -0.097699700 0.121397100 0.772572960 C10 C -0.150294780 0.170428360 0.730871360 C11 C -0.141681290 0.251001490 0.739549720 C12 C -0.077504360 0.281361600 0.792325600 C13 C -0.023698970 0.227303480 0.834913860 C14 C -0.036395720 0.086334390 0.891047350 C15 C 0.067900210 0.090182390 0.948938910 C16 C 0.041721330 0.091606600 0.980213130 C17 C -0.088977370 0.089283880 0.955373270 C18 C -0.194447380 0.085413550 0.897130780 C19 C -0.161737490 0.084039920 0.865995020 C20 C 0.162866050 0.089135900 0.914156420 C21 C 0.189915510 0.091895020 0.963089620 C22 C 0.314497130 0.095432640 1.011849540 C23 C 0.417429210 0.096371500 1.014107350 C24 C 0.390941270 0.093610920 0.965025540 C25 C 0.258051790 0.089935630 0.914681970 C26 C 0.491343570 0.094539480 0.967663920 C27 C 0.624175030 0.098175180 1.017380030 C28 C 0.545274470 0.099890600 1.062335960 C29 C -0.320682830 0.083193820 0.873481220 C30 C -0.355114770 0.084504330 0.903796540 C31 C -0.121031830 0.090594760 0.985054800 C32 C -0.033116140 -0.195684840 0.818448110 C33 C -0.078561340 -0.255368450 0.780300750 C34 C -0.163172960 -0.152325620 0.713700860 C35 C -0.069688680 0.359494010 0.800298160 C36 C -0.122645550 0.414165650 0.758414330 C37 C -0.193177700 0.303222080 0.698807970 H1 H -0.188941240 -0.000238970 0.695919840 H2 H 0.046010560 -0.076266340 0.885180490 H3 H -0.198802890 0.149536120 0.691022760 H4 H 0.024515970 0.248898680 0.874541400 H5 H 0.118311420 0.094483490 1.023779570 H6 H -0.239130530 0.081153690 0.822504390 H7 H 0.337380440 0.097555750 1.049186870 H8 H 0.236462240 0.087849440 0.877663900 H9 H -0.048682260 0.093445170 1.028623150 H10 H -0.399891510 0.080314950 0.830168260 H11 H 0.472681610 0.092504210 0.931373930 H12 H 0.573813090 0.102112260 1.100823360 H13 H 0.733531340 0.103261180 1.098770240 H14 H -0.267421530 0.089328800 0.982673190 H15 H -0.221660250 0.416551860 0.678040030 H16 H -0.242630260 0.285675570 0.658271390 H17 H -0.022133620 0.382684040 0.839419970 H18 H -0.176596890 -0.267787940 0.700410190 H19 H -0.214598290 -0.139915950 0.672185040 H20 H 0.017186410 -0.213892780 0.858925430 N1 N -0.244827740 0.088351120 0.960618190 N2 N 0.640166460 0.100685120 1.063264990 N3 N -0.143816570 -0.226347820 0.727895240 N4 N -0.183646870 0.378715300 0.708117710 O1 O 0.720157010 0.099304340 1.024589360 O2 O -0.462345560 0.082795570 0.887435930 O3 O -0.068371130 -0.324551240 0.787146700 O4 O -0.121602270 0.483915930 0.760717950 #END data_SH1_01242 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 28.4435 _cell_length_b 46.1656 _cell_length_c 13.1997 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.699186800 0.657942090 0.380477780 C2 C 0.709995250 0.625527580 0.390768690 C3 C 0.688568070 0.609559440 0.308728710 C4 C 0.693814360 0.580189150 0.303261200 C5 C 0.720524730 0.565433770 0.378932890 C6 C 0.742194270 0.581362020 0.461723610 C7 C 0.735619950 0.612274010 0.464031870 C8 C 0.669300920 0.658776910 0.283809110 C9 C 0.663652190 0.629919240 0.243229950 C10 C 0.638115150 0.625705080 0.156833920 C11 C 0.617123810 0.649935050 0.107087490 C12 C 0.622658590 0.679042240 0.147489200 C13 C 0.649889360 0.682321240 0.238702330 C14 C 0.674020290 0.670622640 0.473174250 C15 C 0.701030600 0.694230700 0.515317980 C16 C 0.684921230 0.708666470 0.598717780 C17 C 0.641353380 0.700291470 0.643777500 C18 C 0.613976260 0.676552690 0.601772400 C19 C 0.632489550 0.662043170 0.513864450 C20 C 0.743441410 0.676837100 0.374167390 C21 C 0.743540470 0.698035390 0.454694970 C22 C 0.779956240 0.717172040 0.463194490 C23 C 0.817789350 0.716078600 0.392193820 C24 C 0.817928940 0.694803270 0.310947350 C25 C 0.778741880 0.675134810 0.305294580 C26 C 0.854746200 0.693927990 0.242594010 C27 C 0.894041280 0.713317070 0.247006970 C28 C 0.855532200 0.734908260 0.397218100 C29 C 0.571824920 0.668617220 0.645990670 C30 C 0.552839920 0.682795450 0.733485700 C31 C 0.623377890 0.714143220 0.728214190 C32 C 0.767986940 0.566860460 0.534621890 C33 C 0.774912550 0.536113270 0.533593810 C34 C 0.726967930 0.535746290 0.377143220 C35 C 0.602185930 0.702359320 0.098714530 C36 C 0.574967680 0.699522460 0.007887240 C37 C 0.590922930 0.646928690 0.019459280 H1 H 0.678075430 0.567695870 0.242415270 H2 H 0.751526560 0.624509130 0.525210300 H3 H 0.633347870 0.604250110 0.124812210 H4 H 0.654391750 0.703867910 0.269937680 H5 H 0.704542850 0.726470480 0.631830710 H6 H 0.612555720 0.644287460 0.481502330 H7 H 0.780866610 0.733301180 0.522990480 H8 H 0.778245000 0.659123790 0.245195390 H9 H 0.641419520 0.732036330 0.764441370 H10 H 0.551175900 0.650980710 0.615317570 H11 H 0.855193090 0.678178300 0.181845440 H12 H 0.858314070 0.751431710 0.455223230 H13 H 0.918155950 0.747260410 0.333666000 H14 H 0.569395530 0.716073690 0.830872990 H15 H 0.552437850 0.667703230 -0.089897380 H16 H 0.584994890 0.626057100 -0.015871960 H17 H 0.606090160 0.724112100 0.128153230 H18 H 0.756805860 0.500680290 0.447430740 H19 H 0.712093840 0.522185930 0.318291160 H20 H 0.784261660 0.578509960 0.596554410 N1 N 0.582295060 0.705807600 0.769026910 N2 N 0.890647910 0.733385150 0.329407270 N3 N 0.752267450 0.522431830 0.449338750 N4 N 0.571578810 0.670106390 -0.025749930 O1 O 0.928283810 0.714563070 0.191281750 O2 O 0.516279980 0.677707510 0.778710300 O3 O 0.796815010 0.521078380 0.593397560 O4 O 0.555380600 0.718395810 -0.041399030 #END data_SH1_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 13.082 _cell_length_b 16.2008 _cell_length_c 19.5563 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378744240 0.965315450 0.161020770 C2 C 0.284630400 1.011261980 0.133849830 C3 C 0.293767640 1.098674290 0.147160130 C4 C 0.217916780 1.151307560 0.127080270 C5 C 0.129847110 1.119438570 0.092971560 C6 C 0.120123940 1.031532880 0.079398280 C7 C 0.202152220 0.978697000 0.101580270 C8 C 0.442589420 1.035822280 0.191266370 C9 C 0.390494150 1.113714280 0.182314090 C10 C 0.434156260 1.184929540 0.205666640 C11 C 0.531300500 1.181855950 0.238860610 C12 C 0.584182870 1.103683500 0.248052990 C13 C 0.534925380 1.030435250 0.222540110 C14 C 0.352366890 0.897980240 0.213245250 C15 C 0.389894340 0.818852810 0.190198000 C16 C 0.374563510 0.750036170 0.229233010 C17 C 0.321391150 0.756836420 0.292749300 C18 C 0.283408690 0.836273060 0.316276460 C19 C 0.301529500 0.906883780 0.273263840 C20 C 0.435373970 0.916194770 0.105706000 C21 C 0.440719230 0.830005510 0.124346740 C22 C 0.488183520 0.774966150 0.082016610 C23 C 0.532307610 0.803114170 0.019437680 C24 C 0.527225940 0.889768800 0.000339460 C25 C 0.476394410 0.945250920 0.046707700 C26 C 0.570197480 0.916379430 -0.060388960 C27 C 0.621077380 0.862092830 -0.107179030 C28 C 0.581228850 0.750132150 -0.025321050 C29 C 0.232014850 0.842179730 0.377874360 C30 C 0.213249110 0.772612400 0.421363150 C31 C 0.303750150 0.689249220 0.334300580 C32 C 0.034506710 1.001309320 0.046336150 C33 C -0.047892130 1.052921990 0.023888140 C34 C 0.050796030 1.169864640 0.071540000 C35 C 0.678242240 1.101394640 0.280265920 C36 C 0.728448150 1.173625600 0.305990500 C37 C 0.579010180 1.251990490 0.263486340 H1 H 0.222936880 1.217213550 0.136471070 H2 H 0.196223080 0.912968550 0.091889710 H3 H 0.396604770 1.244217110 0.199576730 H4 H 0.573225570 0.971581590 0.228941430 H5 H 0.401981370 0.689888440 0.213071390 H6 H 0.273747220 0.966630100 0.289978660 H7 H 0.493230260 0.709910330 0.094840060 H8 H 0.471876500 1.010098750 0.033312870 H9 H 0.329346560 0.627759100 0.320788880 H10 H 0.203441060 0.901010200 0.395855980 H11 H 0.566836550 0.980741160 -0.075085960 H12 H 0.588559670 0.684635610 -0.015193690 H13 H 0.657722200 0.739067350 -0.116337260 H14 H 0.240920740 0.647614970 0.423912750 H15 H 0.704799910 1.298960210 0.312391540 H16 H 0.545142800 1.312777520 0.258852420 H17 H 0.718243930 1.043535240 0.287367410 H18 H -0.088706080 1.175589270 0.024048060 H19 H 0.051663400 1.236052090 0.079528080 H20 H 0.026515240 0.935989170 0.035982920 N1 N 0.253507870 0.697449960 0.393804250 N2 N 0.622042200 0.778311070 -0.083852830 N3 N -0.031166790 1.138199500 0.039568930 N4 N 0.670421410 1.247280370 0.294502390 O1 O 0.661548550 0.878457360 -0.161832690 O2 O 0.169090430 0.770409030 0.476386910 O3 O -0.126606910 1.033315550 -0.005563750 O4 O 0.810829980 1.179067720 0.335075810 #END data_SH1_01244 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.3871 _cell_length_b 16.3882 _cell_length_c 14.7215 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450921370 0.140255690 0.712688160 C2 C 0.439646290 0.126330910 0.815198650 C3 C 0.401478360 0.045377500 0.832698900 C4 C 0.385715360 0.020177480 0.919975830 C5 C 0.407140130 0.074216330 0.993524530 C6 C 0.445575280 0.155781090 0.976431470 C7 C 0.460886740 0.179374190 0.883271240 C8 C 0.415115310 0.058614700 0.673527550 C9 C 0.386463430 0.003910520 0.745949480 C10 C 0.352152580 -0.072524380 0.726042190 C11 C 0.344841690 -0.097885040 0.633486220 C12 C 0.373542440 -0.043157360 0.560237550 C13 C 0.409207920 0.036718820 0.584810770 C14 C 0.391175160 0.213683650 0.677759200 C15 C 0.456893090 0.271588360 0.634105500 C16 C 0.418915440 0.341814830 0.597974140 C17 C 0.314185520 0.357526710 0.603624430 C18 C 0.247586040 0.299524230 0.647454750 C19 C 0.291315290 0.226475680 0.684445860 C20 C 0.557763990 0.162399690 0.684287440 C21 C 0.558901850 0.240186950 0.638105830 C22 C 0.646964680 0.271617900 0.606918880 C23 C 0.737559010 0.227216160 0.620245360 C24 C 0.736990600 0.148888000 0.666663200 C25 C 0.642271440 0.118442320 0.698203310 C26 C 0.825155250 0.106389120 0.679224480 C27 C 0.920117880 0.135704090 0.648327350 C28 C 0.828779340 0.256131510 0.590118570 C29 C 0.146271350 0.315329770 0.652554300 C30 C 0.101394390 0.387675950 0.616151780 C31 C 0.271720800 0.427571250 0.568219560 C32 C 0.466068070 0.207636770 1.048153570 C33 C 0.451306930 0.185247020 1.141295510 C34 C 0.392591430 0.051920610 1.083155030 C35 C 0.366178950 -0.068328770 0.470829960 C36 C 0.330860970 -0.147567890 0.445056760 C37 C 0.310632310 -0.174523090 0.609437420 H1 H 0.357102880 -0.040317750 0.934933130 H2 H 0.489512480 0.239972940 0.869228200 H3 H 0.330159570 -0.114770620 0.779185250 H4 H 0.430945850 0.078359870 0.531089730 H5 H 0.466682050 0.386288760 0.564837930 H6 H 0.242799100 0.182524220 0.717389390 H7 H 0.649830880 0.329912710 0.572022230 H8 H 0.640406130 0.060123060 0.732957840 H9 H 0.315709670 0.474046690 0.534429050 H10 H 0.096053420 0.272558130 0.685025820 H11 H 0.825556700 0.048040320 0.713686630 H12 H 0.836142710 0.313888430 0.554906370 H13 H 0.979325040 0.234717100 0.581316160 H14 H 0.142485250 0.492242020 0.548386380 H15 H 0.279385850 -0.253005340 0.504810610 H16 H 0.287659060 -0.219178140 0.659547880 H17 H 0.387344820 -0.028071090 0.415802650 H18 H 0.402499230 0.087166800 1.216446530 H19 H 0.364228890 -0.007625030 1.102114420 H20 H 0.494699550 0.268466760 1.036176720 N1 N 0.172947770 0.440770110 0.574501480 N2 N 0.912839250 0.213070590 0.603600390 N3 N 0.413380600 0.104009860 1.151001210 N4 N 0.304539980 -0.196759110 0.521804950 O1 O 1.002203210 0.103750980 0.655520450 O2 O 0.013586340 0.408009750 0.616669460 O3 O 0.466658830 0.225593120 1.209682970 O4 O 0.321220580 -0.176285040 0.368970590 #END data_SH1_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 36.7466 _cell_length_b 9.7073 _cell_length_c 27.5828 _cell_angle_alpha 90.0 _cell_angle_beta 136.7286 _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 0.114200020 1.038332500 0.258351560 C2 C 0.085582770 1.161673610 0.207687950 C3 C 0.030380860 1.128992800 0.145748110 C4 C -0.002529490 1.224873840 0.093558890 C5 C 0.017938570 1.357145770 0.100624550 C6 C 0.073453990 1.390775030 0.162817520 C7 C 0.106466710 1.286176200 0.216288190 C8 C 0.069446740 0.931741480 0.218727420 C9 C 0.020499260 0.988201110 0.152509930 C10 C -0.024620060 0.910127760 0.108677390 C11 C -0.023072030 0.772825200 0.128697490 C12 C 0.026049310 0.715309460 0.195262820 C13 C 0.072474790 0.801776890 0.239547170 C14 C 0.161770290 0.987913810 0.274665950 C15 C 0.209628650 0.992403360 0.349921600 C16 C 0.256879790 0.951712310 0.376117020 C17 C 0.258629450 0.904862490 0.328768330 C18 C 0.210620970 0.900053750 0.252962210 C19 C 0.161856330 0.944051690 0.228046370 C20 C 0.140001230 1.072039370 0.332327670 C21 C 0.196299140 1.043921150 0.385229810 C22 C 0.227082430 1.066888410 0.455052480 C23 C 0.203313930 1.118711000 0.475310870 C24 C 0.146677950 1.147247890 0.422361060 C25 C 0.115998860 1.121289570 0.349525320 C26 C 0.124058730 1.197436960 0.442549530 C27 C 0.153941660 1.223917650 0.514756720 C28 C 0.232565130 1.143870350 0.545180370 C29 C 0.212752870 0.854498640 0.207567810 C30 C 0.260903150 0.810320690 0.231373550 C31 C 0.305341890 0.862449790 0.352368630 C32 C 0.092874350 1.519179830 0.169131330 C33 C 0.060635350 1.624574680 0.116481350 C34 C -0.013565190 1.458055380 0.049451730 C35 C 0.027114060 0.582222240 0.214149840 C36 C -0.018673080 0.494633350 0.170778480 C37 C -0.067525580 0.689244610 0.086392050 H1 H -0.044142310 1.202887460 0.046515820 H2 H 0.147970690 1.309423430 0.263038230 H3 H -0.061885040 0.950119910 0.058661060 H4 H 0.109463100 0.760619850 0.289383810 H5 H 0.293388240 0.954105740 0.432417790 H6 H 0.125654820 0.941184900 0.171678660 H7 H 0.269457440 1.046605770 0.495811400 H8 H 0.073700540 1.141955590 0.309308590 H9 H 0.342951680 0.862614100 0.407929160 H10 H 0.177250840 0.850508730 0.151058410 H11 H 0.081944290 1.219021020 0.403561110 H12 H 0.274962310 1.125559820 0.588061360 H13 H 0.230893570 1.210801810 0.614024630 H14 H 0.340216130 0.787987730 0.324376860 H15 H -0.097674600 0.499965130 0.075236250 H16 H -0.105751050 0.723651440 0.035955140 H17 H 0.063467820 0.538428480 0.263575620 H18 H -0.016613810 1.654895850 0.019738920 H19 H -0.055338990 1.441906360 0.001444110 H20 H 0.134129130 1.545261380 0.215205820 N1 N 0.305823150 0.818852750 0.306626760 N2 N 0.209163180 1.192658730 0.562720710 N3 N 0.006749940 1.581599300 0.057485040 N4 N -0.064922210 0.560466320 0.106556720 O1 O 0.138382820 1.267853800 0.538669360 O2 O 0.267539780 0.768433160 0.196480940 O3 O 0.073327020 1.740792000 0.116335160 O4 O -0.022439670 0.376380860 0.181898780 #END data_SH1_01246 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.7006 _cell_length_b 14.9438 _cell_length_c 25.2571 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.742191840 0.837298020 0.331834100 C2 C 0.789458680 0.895567060 0.330412000 C3 C 0.821687960 0.868179150 0.287412050 C4 C 0.866036410 0.911443130 0.278941160 C5 C 0.880267820 0.983660920 0.312765430 C6 C 0.848019890 1.011599930 0.356121780 C7 C 0.801695010 0.963855750 0.363363250 C8 C 0.750874100 0.773717210 0.285058400 C9 C 0.798059920 0.793570420 0.259638300 C10 C 0.813213230 0.744653340 0.216850680 C11 C 0.782198060 0.674022300 0.197492500 C12 C 0.734658660 0.653656250 0.222875920 C13 C 0.720407500 0.707154180 0.267818130 C14 C 0.734854900 0.788522190 0.384695260 C15 C 0.687156080 0.812274730 0.407765200 C16 C 0.673024850 0.776199510 0.455160420 C17 C 0.705607880 0.715061680 0.481641110 C18 C 0.753670610 0.690839390 0.458658990 C19 C 0.766804610 0.730701580 0.408662610 C20 C 0.693582070 0.891409960 0.327173240 C21 C 0.661884000 0.875279070 0.372543470 C22 C 0.616527040 0.917052780 0.376421550 C23 C 0.600724130 0.976567550 0.335469380 C24 C 0.632427140 0.993127320 0.289688290 C25 C 0.679854750 0.947461550 0.287484700 C26 C 0.616767210 1.050901470 0.250252140 C27 C 0.569707350 1.096950940 0.251753790 C28 C 0.555214910 1.020639350 0.337354390 C29 C 0.784944240 0.631559410 0.484630670 C30 C 0.772522690 0.591221790 0.534405520 C31 C 0.693207760 0.676537020 0.529668940 C32 C 0.862160240 1.081616810 0.388650220 C33 C 0.908109210 1.129917590 0.382063330 C34 C 0.924714550 1.029785580 0.306018420 C35 C 0.704902620 0.585113830 0.203808310 C36 C 0.718455690 0.531157020 0.159141210 C37 C 0.795677440 0.622386710 0.154345800 H1 H 0.890909400 0.892165540 0.246921020 H2 H 0.777170800 0.983766890 0.395493230 H3 H 0.848484420 0.758223180 0.197051970 H4 H 0.685081070 0.692928820 0.287253340 H5 H 0.637397840 0.792953060 0.473326490 H6 H 0.802503780 0.713428410 0.390926710 H7 H 0.592024150 0.906074270 0.410090390 H8 H 0.703990150 0.958988150 0.253635680 H9 H 0.658175440 0.690769950 0.549630010 H10 H 0.820794310 0.613082430 0.467865610 H11 H 0.640078060 1.063693470 0.216012570 H12 H 0.529261110 1.012261980 0.369966670 H13 H 0.507912140 1.108278890 0.299975690 H14 H 0.715201840 0.591327220 0.588865730 H15 H 0.775935550 0.518871540 0.105357540 H16 H 0.830421600 0.632884260 0.133056260 H17 H 0.669452450 0.569407030 0.222411680 H18 H 0.969782510 1.130875510 0.333207140 H19 H 0.950973320 1.013493270 0.274755080 H20 H 0.838432300 1.102943650 0.421030570 N1 N 0.724586580 0.619222160 0.553694780 N2 N 0.541306510 1.076272540 0.298266410 N3 N 0.937156170 1.097463470 0.338440420 N4 N 0.765762810 0.556363430 0.136981870 O1 O 0.552066700 1.149102830 0.219497190 O2 O 0.796968770 0.538430710 0.560802200 O3 O 0.924386990 1.192361480 0.408127040 O4 O 0.695379300 0.469354800 0.138945780 #END data_SH1_01247 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.6009 _cell_length_b 21.6009 _cell_length_c 21.6009 _cell_angle_alpha 115.1466 _cell_angle_beta 115.1466 _cell_angle_gamma 115.1466 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139304410 0.357351230 0.555597530 C2 C 0.110272580 0.399155870 0.599088890 C3 C 0.116934410 0.389225780 0.663096470 C4 C 0.094182640 0.421912100 0.709729680 C5 C 0.063869040 0.465795890 0.694815420 C6 C 0.056997270 0.476040890 0.630502980 C7 C 0.081780810 0.440442810 0.583112450 C8 C 0.163250110 0.322490590 0.601601910 C9 C 0.149380800 0.342287360 0.664640890 C10 C 0.166721970 0.316981950 0.713184390 C11 C 0.198548160 0.271002730 0.701235180 C12 C 0.212663780 0.250848530 0.637908800 C13 C 0.193388290 0.278931180 0.588403950 C14 C 0.055348290 0.271996780 0.439225550 C15 C 0.092481110 0.298843560 0.403478770 C16 C 0.029733970 0.233207270 0.301699380 C17 C -0.072439700 0.138215760 0.231145310 C18 C -0.110339140 0.110677170 0.266567330 C19 C -0.041203410 0.182482460 0.374538670 C20 C 0.228351400 0.435783940 0.582483250 C21 C 0.198415880 0.399137780 0.491200280 C22 C 0.266557720 0.457423570 0.497805380 C23 C 0.367214190 0.554478600 0.595211670 C24 C 0.397887270 0.591860180 0.687415130 C25 C 0.323260500 0.527536800 0.676336690 C26 C 0.495557120 0.685974560 0.781373040 C27 C 0.570854840 0.751051840 0.793910560 C28 C 0.439243710 0.616625970 0.606362810 C29 C -0.209420190 0.018486620 0.197595650 C30 C -0.279329730 -0.053932510 0.089887050 C31 C -0.139218260 0.068912590 0.127345180 C32 C 0.027550360 0.518641350 0.616558240 C33 C 0.002589520 0.554487760 0.663073210 C34 C 0.039961770 0.500129700 0.740117910 C35 C 0.243515130 0.206295470 0.626856090 C36 C 0.263057620 0.177823590 0.675508740 C37 C 0.217174690 0.243841290 0.748572530 H1 H 0.098589790 0.415312410 0.758174490 H2 H 0.077088780 0.447472730 0.534896350 H3 H 0.156857900 0.331053810 0.760958930 H4 H 0.203514230 0.264472150 0.540874720 H5 H 0.055772120 0.251569700 0.272901200 H6 H -0.068138590 0.163246500 0.402351090 H7 H 0.245967750 0.431640620 0.430396440 H8 H 0.344780480 0.554160230 0.744266660 H9 H -0.117434570 0.083150650 0.094304640 H10 H -0.238379320 -0.002747780 0.223164070 H11 H 0.519161290 0.714510450 0.850468220 H12 H 0.422984550 0.594859730 0.541824780 H13 H 0.585645340 0.752613080 0.706403710 H14 H -0.283328210 -0.070199370 -0.013191130 H15 H 0.260512140 0.181041000 0.770933210 H16 H 0.208575390 0.256052260 0.797084720 H17 H 0.254245460 0.190968500 0.579898890 H18 H -0.005711220 0.566039030 0.758227570 H19 H 0.043015940 0.495487680 0.789186160 H20 H 0.022194750 0.526622260 0.568848430 N1 N -0.234934230 -0.019895680 0.062714430 N2 N 0.533377470 0.707587670 0.698946990 N3 N 0.011660450 0.541090580 0.724742560 N4 N 0.247054750 0.200703210 0.735986200 O1 O 0.658756420 0.834997610 0.872398990 O2 O -0.367850480 -0.137028500 0.022283760 O3 O -0.024135430 0.593139100 0.656333460 O4 O 0.290383380 0.138316180 0.671352110 #END data_SH1_01248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.2247 _cell_length_b 9.1278 _cell_length_c 26.094 _cell_angle_alpha 90.0 _cell_angle_beta 96.4888 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337989810 0.397478260 0.413992850 C2 C 0.307697200 0.515002010 0.413566920 C3 C 0.273723310 0.464443560 0.384634700 C4 C 0.243040790 0.552511880 0.379366710 C5 C 0.244776790 0.694386230 0.402568360 C6 C 0.278874760 0.746009100 0.431745980 C7 C 0.310413920 0.649029620 0.436160300 C8 C 0.317686310 0.274426180 0.382215190 C9 C 0.279839120 0.317127320 0.365439850 C10 C 0.256713130 0.223176190 0.336457470 C11 C 0.270159540 0.082969890 0.322912680 C12 C 0.308218480 0.039241460 0.339658290 C13 C 0.331459340 0.142208390 0.370112090 C14 C 0.372991340 0.451147270 0.391712970 C15 C 0.405135450 0.435411040 0.429461910 C16 C 0.439379730 0.476892640 0.417549500 C17 C 0.443168590 0.535684590 0.367703830 C18 C 0.410940940 0.551835030 0.329512870 C19 C 0.375487910 0.506526070 0.343976370 C20 C 0.353581730 0.349364270 0.468486250 C21 C 0.393250130 0.373090760 0.476473570 C22 C 0.412810000 0.337576200 0.522648670 C23 C 0.393841850 0.277072970 0.562822900 C24 C 0.353921480 0.252881350 0.555062920 C25 C 0.334599030 0.292111020 0.505717550 C26 C 0.335821430 0.194240160 0.594228650 C27 C 0.354575580 0.154542850 0.643586000 C28 C 0.412241880 0.239175940 0.610307330 C29 C 0.414916870 0.608889230 0.281350010 C30 C 0.449963680 0.654580730 0.266257380 C31 C 0.477144910 0.579390940 0.353572660 C32 C 0.280259280 0.883608050 0.454056510 C33 C 0.249165670 0.981647790 0.450080540 C34 C 0.214580480 0.788055080 0.398467740 C35 C 0.320960710 -0.096803990 0.326331570 C36 C 0.298248210 -0.200719500 0.296055300 C37 C 0.247976710 -0.016417210 0.293665840 H1 H 0.217190770 0.517115120 0.357831490 H2 H 0.336077300 0.685676220 0.457779750 H3 H 0.228169550 0.252618040 0.323376010 H4 H 0.359923080 0.111490540 0.382943180 H5 H 0.463957740 0.466206840 0.445215300 H6 H 0.351143550 0.517772650 0.315993630 H7 H 0.442619080 0.354321010 0.529621620 H8 H 0.304821130 0.274826440 0.499232020 H9 H 0.502592700 0.571262590 0.379576860 H10 H 0.391109140 0.621358900 0.252644450 H11 H 0.306116360 0.175797200 0.588852570 H12 H 0.441955980 0.253448960 0.619434300 H13 H 0.407388910 0.155045980 0.682071450 H14 H 0.504889910 0.666071860 0.296387490 H15 H 0.244917150 -0.219678240 0.260056100 H16 H 0.219295270 0.007016940 0.279554620 H17 H 0.349238360 -0.130423630 0.338596920 H18 H 0.194748120 0.988832520 0.417489070 H19 H 0.188095150 0.758588160 0.377465010 H20 H 0.305499700 0.923084570 0.475853850 N1 N 0.479894640 0.634326500 0.306407150 N2 N 0.393689810 0.182473750 0.647407090 N3 N 0.217003020 0.920945410 0.420689380 N4 N 0.261358740 -0.147573040 0.281499040 O1 O 0.341601830 0.102329360 0.680778650 O2 O 0.456783670 0.706132030 0.225150660 O3 O 0.247150730 1.104668790 0.468016320 O4 O 0.306417400 -0.323049300 0.282030120 #END data_SH1_01249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.772 _cell_length_b 40.6865 _cell_length_c 12.5745 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.899057780 0.874077630 0.502570070 C2 C 0.842907360 0.853756820 0.561958360 C3 C 0.866400210 0.847019310 0.669184000 C4 C 0.824214920 0.829160900 0.736235420 C5 C 0.756980910 0.817239270 0.699732190 C6 C 0.732982660 0.823925040 0.591918600 C7 C 0.779399120 0.842852710 0.524431300 C8 C 0.957117490 0.878222520 0.587329370 C9 C 0.936332670 0.862002280 0.684722060 C10 C 0.980551690 0.862657340 0.770971390 C11 C 1.047216310 0.879428540 0.764219410 C12 C 1.068491780 0.895808670 0.666457520 C13 C 1.020006030 0.894394910 0.577876630 C14 C 0.925911070 0.857478530 0.400664790 C15 C 0.913736050 0.878523680 0.309916880 C16 C 0.933747510 0.868443880 0.210695070 C17 C 0.966672440 0.837076560 0.197352130 C18 C 0.979100210 0.815764030 0.288321270 C19 C 0.957028730 0.827525210 0.391145940 C20 C 0.870275240 0.906852740 0.460327980 C21 C 0.879665890 0.908756750 0.346449990 C22 C 0.857578890 0.936031870 0.292364250 C23 C 0.825253550 0.962550110 0.348964870 C24 C 0.815628470 0.960807960 0.463580530 C25 C 0.839815060 0.931541440 0.516832050 C26 C 0.784250740 0.986626870 0.517627240 C27 C 0.759845290 1.015942790 0.466010700 C28 C 0.801904510 0.990725940 0.298277160 C29 C 1.011032190 0.785433170 0.274523810 C30 C 1.033349350 0.773309040 0.172835870 C31 C 0.988000990 0.825639570 0.098800540 C32 C 0.667777080 0.812261180 0.557361580 C33 C 0.620867220 0.793385530 0.623354690 C34 C 0.712154580 0.799044560 0.764164060 C35 C 1.133168670 0.911983940 0.660766970 C36 C 1.182113330 0.913654420 0.748067040 C37 C 1.094026510 0.880872490 0.849015570 H1 H 0.840634160 0.823763750 0.817136960 H2 H 0.762379870 0.848080540 0.443777760 H3 H 0.966184830 0.850668080 0.845038060 H4 H 1.034978560 0.906469390 0.504320010 H5 H 0.925193520 0.883787370 0.141247370 H6 H 0.965863750 0.811963740 0.459902310 H7 H 0.864021260 0.938067910 0.206837240 H8 H 0.833082280 0.929810170 0.602297110 H9 H 0.980819860 0.839882030 0.026769210 H10 H 1.020528330 0.769383590 0.341704240 H11 H 0.776835690 0.985578290 0.602932470 H12 H 0.806945200 0.994110210 0.213126280 H13 H 0.754714730 1.035836680 0.315749710 H14 H 1.034302550 0.787843560 0.016097720 H15 H 1.190357940 0.897757390 0.902932460 H16 H 1.082513130 0.869363530 0.924811000 H17 H 1.149512150 0.924253610 0.588381940 H18 H 0.616699240 0.774830070 0.775465560 H19 H 0.725752520 0.792916550 0.845539140 H20 H 0.649411750 0.817099850 0.477272670 N1 N 1.018853820 0.796024790 0.088582960 N2 N 0.771668510 1.015291420 0.353524570 N3 N 0.649193380 0.788138290 0.727723350 N4 N 1.156393340 0.896828360 0.840428540 O1 O 0.731581440 1.040133500 0.505193680 O2 O 1.061839460 0.747150540 0.151182390 O3 O 0.562520300 0.781887910 0.601646130 O4 O 1.240228440 0.927113750 0.752239670 #END data_SH1_01250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.4429 _cell_length_b 19.1451 _cell_length_c 15.2531 _cell_angle_alpha 90.0 _cell_angle_beta 33.3911 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315947810 0.838941390 0.643740090 C2 C 0.350296310 0.896310800 0.517993370 C3 C 0.358693950 0.877623190 0.408032390 C4 C 0.388372480 0.921627130 0.285933290 C5 C 0.410961330 0.985989860 0.267801130 C6 C 0.402676400 1.005148650 0.378018910 C7 C 0.371098650 0.956984230 0.504638670 C8 C 0.305631780 0.785503690 0.593837250 C9 C 0.331341070 0.809774570 0.454479990 C10 C 0.327221510 0.769948880 0.389774640 C11 C 0.297429000 0.704402900 0.460596080 C12 C 0.271446080 0.679636730 0.600866170 C13 C 0.277003470 0.723546360 0.664423060 C14 C 0.348813320 0.808612540 0.648214650 C15 C 0.314368180 0.816856080 0.805174130 C16 C 0.335552020 0.793318430 0.835501460 C17 C 0.391771980 0.760620060 0.711433800 C18 C 0.426685360 0.752138500 0.553168640 C19 C 0.402393120 0.777833330 0.527357140 C20 C 0.259049770 0.865358060 0.814916640 C21 C 0.259403700 0.851605670 0.907250300 C22 C 0.212675480 0.871005760 1.063701740 C23 C 0.163658200 0.904857950 1.135078140 C24 C 0.162992180 0.918868990 1.042890050 C25 C 0.213289160 0.897384410 0.878551720 C26 C 0.115302470 0.951692850 1.113169520 C27 C 0.064863960 0.973456960 1.276510290 C28 C 0.115216670 0.925627490 1.292864070 C29 C 0.481077040 0.720391770 0.433862200 C30 C 0.505977390 0.694502680 0.457283950 C31 C 0.415347350 0.735822740 0.735469370 C32 C 0.424737250 1.067603590 0.359375300 C33 C 0.456272900 1.116190970 0.234123630 C34 C 0.441331350 1.032474330 0.146429020 C35 C 0.242684130 0.616079740 0.668531460 C36 C 0.236710920 0.571669230 0.606976640 C37 C 0.291946840 0.661981570 0.400107590 H1 H 0.395270070 0.908806200 0.201741570 H2 H 0.364495740 0.970402640 0.587976030 H3 H 0.346153640 0.786996900 0.285147350 H4 H 0.257901330 0.705925840 0.768985310 H5 H 0.310546850 0.798881440 0.952366440 H6 H 0.427808650 0.771968020 0.410073110 H7 H 0.211863550 0.861273400 1.135635800 H8 H 0.213561140 0.907397920 0.807964050 H9 H 0.392384990 0.739940810 0.849543060 H10 H 0.507412320 0.713817250 0.315658390 H11 H 0.114365650 0.962366430 1.045615710 H12 H 0.111994760 0.917279460 1.370277200 H13 H 0.034420690 0.972426160 1.472561080 H14 H 0.485277510 0.687268580 0.635237570 H15 H 0.259877880 0.569829110 0.424057190 H16 H 0.309960030 0.676305170 0.296008100 H17 H 0.223192570 0.597163990 0.772943360 H18 H 0.484293000 1.126393710 0.042961550 H19 H 0.449521100 1.022434930 0.059011430 H20 H 0.418811680 1.082362720 0.440750870 N1 N 0.468348010 0.705274130 0.616573620 N2 N 0.069716530 0.957384360 1.356903910 N3 N 0.462100350 1.092655870 0.132216300 N4 N 0.263676630 0.600569870 0.469174380 O1 O 0.020557870 1.002641400 1.350828340 O2 O 0.553207240 0.665802150 0.361603060 O3 O 0.477597220 1.172447370 0.206110280 O4 O 0.212473950 0.514934090 0.656332380 #END data_SH1_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.5276 _cell_length_b 9.8508 _cell_length_c 17.8169 _cell_angle_alpha 90.0 _cell_angle_beta 95.1225 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384018490 0.749045830 0.729551170 C2 C 0.355350560 0.845774870 0.751173330 C3 C 0.366051520 0.985177350 0.743020180 C4 C 0.344293740 1.088405880 0.759422950 C5 C 0.311020590 1.057676160 0.784600110 C6 C 0.300072660 0.917613270 0.792936790 C7 C 0.323951340 0.812591260 0.774923300 C8 C 0.412229690 0.848096940 0.708184830 C9 C 0.400879510 0.986599640 0.716692110 C10 C 0.422153130 1.091583550 0.700562460 C11 C 0.455564850 1.063570790 0.675318470 C12 C 0.467164050 0.924427330 0.666624110 C13 C 0.443778840 0.817478240 0.684359710 C14 C 0.396772010 0.651239010 0.793096050 C15 C 0.392220900 0.512253600 0.768239210 C16 C 0.401933910 0.408213170 0.816283130 C17 C 0.416567810 0.437687900 0.890969550 C18 C 0.421228610 0.577325380 0.916378950 C19 C 0.410574730 0.683238170 0.863599130 C20 C 0.371711920 0.651071650 0.665747530 C21 C 0.376874550 0.512150750 0.690260140 C22 C 0.367624890 0.407979590 0.641956230 C23 C 0.352867200 0.437251240 0.567339090 C24 C 0.347594700 0.576819840 0.542271950 C25 C 0.357777890 0.682878210 0.595315590 C26 C 0.333277170 0.604050090 0.469889990 C27 C 0.322982500 0.499874750 0.416319060 C28 C 0.343029890 0.335837690 0.516124700 C29 C 0.435429170 0.604755870 0.988825110 C30 C 0.446180810 0.500727540 1.042141160 C31 C 0.426856200 0.336415310 0.941931270 C32 C 0.267794860 0.888967490 0.817369490 C33 C 0.243683920 0.992096620 0.835563700 C34 C 0.287967170 1.158089540 0.801994130 C35 C 0.499571270 0.898416470 0.642131390 C36 C 0.523198520 1.003493270 0.624216140 C37 C 0.478148800 1.165844700 0.658200380 H1 H 0.351714290 1.193954020 0.753765930 H2 H 0.316228390 0.707545770 0.780801870 H3 H 0.414241660 1.196506730 0.706486380 H4 H 0.451988220 0.713080440 0.678212910 H5 H 0.398787320 0.302953520 0.798992250 H6 H 0.413851070 0.787986500 0.881559640 H7 H 0.371233170 0.302766620 0.658988510 H8 H 0.354042660 0.787576260 0.577607610 H9 H 0.424338340 0.229661420 0.927798630 H10 H 0.439011730 0.708327460 1.008296110 H11 H 0.329242120 0.707567770 0.450669120 H12 H 0.346016590 0.229121520 0.529995940 H13 H 0.322070160 0.291395870 0.409148360 H14 H 0.448010500 0.292268000 1.048799860 H15 H 0.525805560 1.212087820 0.622158740 H16 H 0.471647480 1.272323500 0.663067540 H17 H 0.508455000 0.795225240 0.635471130 H18 H 0.240109240 1.200441400 0.838176520 H19 H 0.293971890 1.265078110 0.797405480 H20 H 0.259393020 0.785072430 0.823763030 N1 N 0.440548770 0.367089040 1.011842600 N2 N 0.329204780 0.366318850 0.446287830 N3 N 0.256830550 1.126242250 0.825561860 N4 N 0.509428930 1.136540390 0.634560100 O1 O 0.310171040 0.511690490 0.351402560 O2 O 0.458933800 0.512720870 1.107089420 O3 O 0.214711170 0.979008630 0.857483460 O4 O 0.552226760 0.992772710 0.602278450 #END data_SH1_01252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.4721 _cell_length_b 24.4774 _cell_length_c 13.1599 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.703952480 0.529765010 0.854627860 C2 C 0.700968860 0.467383000 0.864299640 C3 C 0.666506580 0.444515740 0.781947660 C4 C 0.658195340 0.389328920 0.775918010 C5 C 0.683710870 0.354526820 0.851313670 C6 C 0.718451940 0.377250070 0.934415660 C7 C 0.725901220 0.435643200 0.937315240 C8 C 0.667514780 0.540074570 0.757967410 C9 C 0.646024820 0.489026730 0.716833020 C10 C 0.612409430 0.488836070 0.630349410 C11 C 0.598715520 0.539262270 0.581062390 C12 C 0.620190540 0.590799410 0.622024100 C13 C 0.655424160 0.588784060 0.713307350 C14 C 0.679596460 0.559812940 0.948056190 C15 C 0.724673150 0.595191350 0.990467960 C16 C 0.712297590 0.625907160 1.074515160 C17 C 0.654702340 0.622818130 1.119983370 C18 C 0.609110110 0.587304350 1.077711900 C19 C 0.624390950 0.555785240 0.989118910 C20 C 0.767740840 0.551778870 0.848196400 C21 C 0.778647810 0.590270390 0.929322660 C22 C 0.832963200 0.614905450 0.937824250 C23 C 0.878720620 0.602386130 0.866231950 C24 C 0.868066600 0.563688200 0.784381050 C25 C 0.810088080 0.538858340 0.778752170 C26 C 0.912691500 0.551848000 0.715457360 C27 C 0.970660140 0.576140100 0.719836980 C28 C 0.934504440 0.626093830 0.871230030 C29 C 0.553472500 0.584619670 1.122330060 C30 C 0.537445680 0.615668060 1.210507780 C31 C 0.639745180 0.652992340 1.205078450 C32 C 0.742963460 0.343181250 1.007042610 C33 C 0.736030390 0.284985850 1.005426490 C34 C 0.676716170 0.298408800 0.848956150 C35 C 0.606676840 0.639405810 0.573691390 C36 C 0.571681180 0.642225060 0.482802490 C37 C 0.564889290 0.541472830 0.493369620 H1 H 0.632497150 0.371136410 0.714828250 H2 H 0.751676260 0.453314930 0.998732530 H3 H 0.595732160 0.451050100 0.597914750 H4 H 0.671820920 0.626815380 0.744957360 H5 H 0.745376260 0.652796020 1.107841370 H6 H 0.590954670 0.529070990 0.956549560 H7 H 0.842284150 0.643960020 0.998063400 H8 H 0.801333370 0.509903370 0.718206970 H9 H 0.670934980 0.680483030 1.241544790 H10 H 0.519221340 0.558321210 1.091463620 H11 H 0.905225100 0.523105090 0.654256260 H12 H 0.946317050 0.655343820 0.929661810 H13 H 1.017450790 0.631104550 0.807099760 H14 H 0.574644270 0.671528660 1.308591720 H15 H 0.527881560 0.590729880 0.384401500 H16 H 0.547074100 0.505093480 0.457636370 H17 H 0.622439610 0.677989460 0.603548550 H18 H 0.695867030 0.225590040 0.918578850 H19 H 0.651547540 0.278013040 0.789840000 H20 H 0.768897770 0.359675160 1.069202880 N1 N 0.585212010 0.649283090 1.246263920 N2 N 0.976716770 0.613550170 0.802855770 N3 N 0.701216920 0.266653210 0.920902960 N4 N 0.552697240 0.589492930 0.448600000 O1 O 1.013212460 0.568871200 0.663639650 O2 O 0.490101760 0.616600860 1.256130160 O3 O 0.755475710 0.251086490 1.064947600 O4 O 0.557023250 0.682454640 0.433873220 #END data_SH1_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.0204 _cell_length_b 28.123 _cell_length_c 21.941 _cell_angle_alpha 90.0 _cell_angle_beta 56.8783 _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 0.099735710 0.137008980 0.888003990 C2 C 0.033266390 0.093548390 0.903081540 C3 C 0.083986110 0.050573470 0.901289570 C4 C 0.037939800 0.007531540 0.913379410 C5 C -0.060316590 0.005319470 0.927741930 C6 C -0.111829370 0.048424230 0.929633880 C7 C -0.060073780 0.092873660 0.916552570 C8 C 0.193819510 0.114261740 0.877410290 C9 C 0.182295460 0.063257080 0.885575040 C10 C 0.257714150 0.035887250 0.878251300 C11 C 0.347689140 0.057963780 0.862533960 C12 C 0.359819990 0.109278580 0.854241930 C13 C 0.278163380 0.136512140 0.862470380 C14 C 0.120042610 0.166237300 0.822210000 C15 C 0.087163290 0.214723420 0.843678550 C16 C 0.098272470 0.246993800 0.793213470 C17 C 0.142461800 0.232520890 0.719360550 C18 C 0.175736110 0.183781700 0.697353450 C19 C 0.162340880 0.151163180 0.752595540 C20 C 0.051786880 0.173986280 0.949326680 C21 C 0.045364520 0.219468060 0.921517080 C22 C 0.004824550 0.257601600 0.967227510 C23 C -0.031041430 0.252212700 1.042417870 C24 C -0.024822670 0.206545690 1.070795740 C25 C 0.018537680 0.167489460 1.020393730 C26 C -0.059791520 0.201710540 1.143710720 C27 C -0.103178090 0.240161150 1.194687640 C28 C -0.072775610 0.289587440 1.091108510 C29 C 0.218444470 0.170135910 0.625684960 C30 C 0.232383380 0.202084080 0.569956260 C31 C 0.155546210 0.263681660 0.666041130 C32 C -0.206974670 0.045884410 0.943584880 C33 C -0.259663950 0.001985140 0.956726450 C34 C -0.110428040 -0.037263860 0.940347670 C35 C 0.447261260 0.130301080 0.839028120 C36 C 0.529323190 0.103790240 0.830647390 C37 C 0.426398540 0.032003160 0.854557960 H1 H 0.074422050 -0.025264520 0.912330140 H2 H -0.097333500 0.125386680 0.917754910 H3 H 0.250918840 -0.002491710 0.884127240 H4 H 0.285875310 0.174826180 0.856469220 H5 H 0.074188620 0.283621240 0.807942850 H6 H 0.186702360 0.114667190 0.737188850 H7 H -0.000860880 0.292140170 0.947695580 H8 H 0.023801960 0.133167140 1.040582760 H9 H 0.132954240 0.300624500 0.677578220 H10 H 0.243466700 0.133948250 0.608735780 H11 H -0.055517990 0.167877180 1.165386790 H12 H -0.080375240 0.324824210 1.074699150 H13 H -0.136395220 0.311068120 1.196842160 H14 H 0.206636480 0.272155130 0.558284910 H15 H 0.567458790 0.034417160 0.834019290 H16 H 0.423804660 -0.006368690 0.859822520 H17 H 0.457050790 0.168463410 0.832750930 H18 H -0.238977100 -0.069639760 0.962889860 H19 H -0.077721060 -0.071080730 0.939970940 H20 H -0.245976810 0.077752540 0.945117480 N1 N 0.197349450 0.249092230 0.596982260 N2 N -0.105924530 0.283499450 1.161561650 N3 N -0.202831570 -0.038292070 0.953715820 N4 N 0.510178990 0.053710660 0.839782580 O1 O -0.136318680 0.240085760 1.259780480 O2 O 0.268874010 0.194106940 0.505411240 O3 O -0.343203270 -0.004552180 0.969529100 O4 O 0.609503980 0.118377420 0.817289100 #END data_SH1_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 23.9995 _cell_length_b 15.933 _cell_length_c 22.6566 _cell_angle_alpha 90.0 _cell_angle_beta 128.0126 _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 0.157660040 1.043236160 0.408348510 C2 C 0.106319100 1.116835980 0.383079090 C3 C 0.139317230 1.194479620 0.386523610 C4 C 0.102701270 1.268197360 0.366332590 C5 C 0.031840720 1.267979100 0.341893270 C6 C -0.001717260 1.190074080 0.338279490 C7 C 0.039120190 1.114121180 0.360150750 C8 C 0.223493230 1.087143920 0.426590150 C9 C 0.211065160 1.176297690 0.413162060 C10 C 0.263096710 1.227549090 0.425881810 C11 C 0.329611460 1.192511740 0.452439060 C12 C 0.342501180 1.102838310 0.466080450 C13 C 0.285971020 1.051565960 0.451816180 C14 C 0.171975800 0.994613960 0.474874790 C15 C 0.153291160 0.907295640 0.455415220 C16 C 0.161885700 0.852481710 0.506822640 C17 C 0.189375640 0.881985060 0.579666020 C18 C 0.208300710 0.969781100 0.599651720 C19 C 0.198231810 1.024970220 0.543481850 C20 C 0.128832500 0.974353220 0.348835090 C21 C 0.126870550 0.894889720 0.378235800 C22 C 0.102817870 0.824745800 0.334281780 C23 C 0.079703620 0.830495460 0.259341620 C24 C 0.081527300 0.910259440 0.229369180 C25 C 0.107335600 0.982283900 0.277951780 C26 C 0.059009840 0.915139980 0.156710710 C27 C 0.033155770 0.844162920 0.107532420 C28 C 0.054852430 0.761548250 0.212394080 C29 C 0.234885980 0.997702450 0.670356700 C30 C 0.245269340 0.943729960 0.726983410 C31 C 0.199178860 0.829290630 0.633869460 C32 C -0.070366760 1.190562050 0.314538280 C33 C -0.111831370 1.265509180 0.292556740 C34 C -0.007662680 1.340721290 0.320813210 C35 C 0.407108060 1.069547270 0.491794500 C36 C 0.463988350 1.119566530 0.506309900 C37 C 0.384124510 1.241424140 0.466255900 H1 H 0.126283580 1.327357720 0.368418900 H2 H 0.014955860 1.055425540 0.357810640 H3 H 0.255094680 1.294712080 0.416234500 H4 H 0.294627040 0.984555420 0.461675710 H5 H 0.148251080 0.786595340 0.493601330 H6 H 0.212048850 1.090657070 0.557380550 H7 H 0.100812710 0.764320830 0.355031660 H8 H 0.109083450 1.042291210 0.256558460 H9 H 0.186510730 0.763006440 0.623834100 H10 H 0.249139920 1.062920170 0.685802010 H11 H 0.060148030 0.974201490 0.133857030 H12 H 0.051659210 0.699722220 0.230066670 H13 H 0.015304290 0.717956790 0.108134050 H14 H 0.232144620 0.819717070 0.741299450 H15 H 0.485791810 1.243076630 0.501198900 H16 H 0.379145010 1.308750450 0.457643300 H17 H 0.417246410 1.002890100 0.502127300 H18 H -0.102762280 1.392247390 0.282715450 H19 H 0.013121120 1.401517840 0.321764590 H20 H -0.095836890 1.132927000 0.311640390 N1 N 0.225142720 0.858756900 0.701943920 N2 N 0.033436200 0.768782210 0.142133770 N3 N -0.074217100 1.338667240 0.298052830 N4 N 0.446153590 1.206776270 0.491217880 O1 O 0.012026610 0.840977770 0.042832410 O2 O 0.268155000 0.961206600 0.790825380 O3 O -0.172456220 1.273507160 0.270811880 O4 O 0.522849950 1.097281680 0.528918950 #END data_SH1_01255 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.904 _cell_length_b 17.7587 _cell_length_c 15.0078 _cell_angle_alpha 90.0 _cell_angle_beta 48.1705 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350069710 1.124038140 0.347394290 C2 C 0.306680710 1.109527840 0.352073140 C3 C 0.259397210 1.120235590 0.472271300 C4 C 0.215682610 1.110115450 0.496537560 C5 C 0.217043230 1.088948450 0.402611350 C6 C 0.264493380 1.078074080 0.281415950 C7 C 0.309478800 1.089437890 0.260530290 C8 C 0.322513390 1.144171130 0.477748340 C9 C 0.269091950 1.141453720 0.549224980 C10 C 0.237356430 1.157552370 0.668569580 C11 C 0.257282320 1.177022260 0.721982510 C12 C 0.311008470 1.179870900 0.650603770 C13 C 0.342835340 1.162420440 0.525287290 C14 C 0.385306640 1.056438640 0.301143550 C15 C 0.435745400 1.077558470 0.197018820 C16 C 0.473289360 1.025545800 0.141292620 C17 C 0.462372150 0.950431300 0.186524590 C18 C 0.411695990 0.928768430 0.291288510 C19 C 0.373487720 0.985657020 0.346718520 C20 C 0.385776140 1.186019150 0.258591090 C21 C 0.436032670 1.156904440 0.170959630 C22 C 0.473932570 1.202928550 0.083030390 C23 C 0.463565450 1.279735780 0.078345490 C24 C 0.413076230 1.309434100 0.166240580 C25 C 0.374478690 1.258642900 0.257062190 C26 C 0.403440430 1.383906220 0.160882880 C27 C 0.441356570 1.435290950 0.071177480 C28 C 0.500473450 1.328805450 -0.008669350 C29 C 0.401527310 0.855871800 0.334369590 C30 C 0.439050260 0.798494600 0.280411080 C31 C 0.498905880 0.895531580 0.133696230 C32 C 0.265391560 1.057566240 0.191107960 C33 C 0.221022450 1.045999940 0.210171510 C34 C 0.173966480 1.077945270 0.422094770 C35 C 0.329916240 1.198797480 0.703217260 C36 C 0.298837400 1.216336230 0.827760590 C37 C 0.226911040 1.193835070 0.842302180 H1 H 0.179682200 1.117807520 0.586058340 H2 H 0.345209120 1.081583820 0.170699720 H3 H 0.197088260 1.155912950 0.724215270 H4 H 0.383000680 1.164254280 0.470656200 H5 H 0.511483430 1.039979770 0.062942010 H6 H 0.335475950 0.970526750 0.424932760 H7 H 0.511999690 1.182437770 0.016151010 H8 H 0.336601520 1.279805130 0.323371390 H9 H 0.537632130 0.906706470 0.055375230 H10 H 0.363938580 0.839168310 0.412288610 H11 H 0.365994510 1.406573160 0.225863380 H12 H 0.539094580 1.311486520 -0.077645460 H13 H 0.516915310 1.436328780 -0.074999920 H14 H 0.514562820 0.785457770 0.138899130 H15 H 0.224154860 1.224199360 0.978378830 H16 H 0.186493070 1.193090080 0.902103660 H17 H 0.369843020 1.201080790 0.650895630 H18 H 0.144618350 1.050099900 0.347133120 H19 H 0.137030120 1.084821180 0.509528320 H20 H 0.300506650 1.049331820 0.100595790 N1 N 0.487569890 0.825311870 0.178166520 N2 N 0.489651450 1.400785470 -0.010938130 N3 N 0.176357310 1.058038550 0.332051740 N4 N 0.246679680 1.211978170 0.890169080 O1 O 0.437281780 1.501703700 0.057676350 O2 O 0.434496510 0.732765390 0.310327490 O3 O 0.217262760 1.027977830 0.137882580 O4 O 0.311223940 1.233661530 0.883627120 #END data_SH1_01256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.586 _cell_length_b 17.9954 _cell_length_c 20.6474 _cell_angle_alpha 90.0 _cell_angle_beta 53.9964 _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 0.333947470 1.192936520 0.227652270 C2 C 0.353507600 1.263332840 0.251354450 C3 C 0.344188040 1.252164900 0.326590280 C4 C 0.358686390 1.308163850 0.358865370 C5 C 0.383023590 1.377568260 0.317872580 C6 C 0.392531070 1.389211720 0.242124150 C7 C 0.376529500 1.328460630 0.210661750 C8 C 0.312463800 1.140384830 0.297385060 C9 C 0.319059850 1.176878200 0.354773860 C10 C 0.302513260 1.139855150 0.421868960 C11 C 0.278744920 1.065100770 0.434832260 C12 C 0.271976130 1.028013630 0.377333420 C13 C 0.290062130 1.069445420 0.307632430 C14 C 0.278588590 1.206183150 0.215998970 C15 C 0.301805710 1.184962270 0.136073460 C16 C 0.260220730 1.192260660 0.112915320 C17 C 0.193881330 1.220898120 0.168062760 C18 C 0.170166570 1.242366020 0.248605750 C19 C 0.215929650 1.233596400 0.270046430 C20 C 0.391243590 1.161859390 0.145858970 C21 C 0.370789180 1.157823810 0.093123170 C22 C 0.414439070 1.131592870 0.016894220 C23 C 0.480190100 1.108282920 -0.010205520 C24 C 0.501128320 1.112182760 0.042534810 C25 C 0.453262350 1.140224520 0.122276610 C26 C 0.564925790 1.089473640 0.015686760 C27 C 0.613245320 1.061423920 -0.063450790 C28 C 0.526400130 1.081302330 -0.086729760 C29 C 0.105823960 1.270034950 0.301548930 C30 C 0.059573690 1.279166850 0.281298220 C31 C 0.149681140 1.229448890 0.147837550 C32 C 0.416120840 1.456646410 0.202918800 C33 C 0.432308880 1.517740300 0.233292410 C34 C 0.398481680 1.436137250 0.347779490 C35 C 0.248913650 0.955601700 0.390460130 C36 C 0.230673090 0.913486290 0.459456110 C37 C 0.261284190 1.025007860 0.501664030 H1 H 0.352121060 1.301184550 0.415291940 H2 H 0.383311460 1.336133380 0.154234860 H3 H 0.307015870 1.166012550 0.465885900 H4 H 0.285337030 1.042689960 0.264103310 H5 H 0.276448960 1.176725930 0.053226520 H6 H 0.199117530 1.249323280 0.329856470 H7 H 0.400303570 1.128003400 -0.023888950 H8 H 0.467994380 1.143524400 0.162447580 H9 H 0.163124450 1.214871920 0.089177700 H10 H 0.087678700 1.286170870 0.361635430 H11 H 0.581012610 1.092148660 0.054457520 H12 H 0.515078070 1.076482360 -0.129971840 H13 H 0.621445720 1.040089910 -0.166784430 H14 H 0.055515370 1.262612120 0.185603630 H15 H 0.226387480 0.925806370 0.561452550 H16 H 0.264745730 1.048252630 0.547543180 H17 H 0.243690470 0.927487900 0.348040490 H18 H 0.432485150 1.543421550 0.330286780 H19 H 0.392921430 1.432346650 0.403777710 H20 H 0.423377590 1.465889670 0.146507760 N1 N 0.087553690 1.256531270 0.200930880 N2 N 0.587918000 1.059773510 -0.110628510 N3 N 0.421287960 1.500822880 0.307940170 N4 N 0.239072950 0.954752020 0.512322510 O1 O 0.670575980 1.039919170 -0.093540270 O2 O 0.002012210 1.302846980 0.322747590 O3 O 0.453341480 1.579353390 0.204147860 O4 O 0.209865950 0.849712130 0.477242620 #END data_SH1_01257 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.718 _cell_length_b 12.3168 _cell_length_c 21.5057 _cell_angle_alpha 41.8945 _cell_angle_beta 142.4549 _cell_angle_gamma 130.7078 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101419740 0.206568290 0.797631320 C2 C 0.149560090 0.064246780 0.922979180 C3 C 0.148610110 0.093271830 0.976267050 C4 C 0.188049120 -0.018837280 1.088407660 C5 C 0.230081690 -0.164383210 1.152366330 C6 C 0.231295480 -0.194429820 1.099303410 C7 C 0.188799960 -0.072529500 0.980939400 C8 C 0.072886220 0.319951160 0.785039590 C9 C 0.101651810 0.249842570 0.891799660 C10 C 0.083066450 0.331182770 0.899573550 C11 C 0.035168410 0.485420440 0.801789580 C12 C 0.006005440 0.556738060 0.694055170 C13 C 0.027271100 0.466164740 0.690339120 C14 C 0.203024410 0.290727000 0.777416190 C15 C 0.145934980 0.284160000 0.683411820 C16 C 0.219809800 0.352246090 0.650832040 C17 C 0.353362760 0.429690460 0.710115370 C18 C 0.411482680 0.436777450 0.804803500 C19 C 0.329505420 0.363207210 0.835781790 C20 C -0.019796710 0.151302530 0.705104330 C21 C 0.009495360 0.198780240 0.639135410 C22 C -0.085209490 0.161368850 0.551849720 C23 C -0.212892660 0.075301140 0.526370210 C24 C -0.243091540 0.027123870 0.592395580 C25 C -0.139909690 0.069470210 0.683444500 C26 C -0.367063730 -0.056214680 0.567018120 C27 C -0.470983780 -0.099432650 0.476758310 C28 C -0.312419490 0.034255030 0.439033930 C29 C 0.540916050 0.512084100 0.861636720 C30 C 0.624015970 0.585946890 0.832051520 C31 C 0.432613120 0.500597260 0.680767550 C32 C 0.272199830 -0.335780040 1.162021340 C33 C 0.314833340 -0.458465070 1.279878600 C34 C 0.271018220 -0.281935660 1.266083770 C35 C -0.040352650 0.706178160 0.599865770 C36 C -0.062122890 0.798098500 0.601923780 C37 C 0.014549790 0.573030890 0.804810500 H1 H 0.188253080 0.000070860 1.130424230 H2 H 0.189041760 -0.092869060 0.939943690 H3 H 0.103926370 0.281163260 0.978766700 H4 H 0.006063810 0.517453490 0.610718450 H5 H 0.179257890 0.348944470 0.580511630 H6 H 0.371178960 0.367302860 0.906193720 H7 H -0.065706220 0.195647870 0.501018680 H8 H -0.160645660 0.034549860 0.733587950 H9 H 0.397440430 0.500992620 0.611372660 H10 H 0.585116990 0.518036860 0.932217940 H11 H -0.390561980 -0.092639500 0.615633820 H12 H -0.298593680 0.065281190 0.385551720 H13 H -0.503930280 -0.076361760 0.352849160 H14 H 0.615266300 0.624254060 0.715959480 H15 H -0.045401050 0.781192260 0.714493000 H16 H 0.033671100 0.529146900 0.881446910 H17 H -0.062360320 0.760336030 0.519279030 H18 H 0.339885240 -0.503162380 1.407439120 H19 H 0.273274240 -0.269598390 1.312387310 H20 H 0.273475250 -0.359332910 1.123346010 N1 N 0.557929040 0.572640630 0.738030150 N2 N -0.431620780 -0.046781700 0.416969560 N3 N 0.310062190 -0.417710350 1.324178420 N4 N -0.030605500 0.717849820 0.711501870 O1 O -0.583403050 -0.172309510 0.446753170 O2 O 0.738820890 0.655291070 0.875774800 O3 O 0.352764310 -0.587076470 1.343368490 O4 O -0.102415080 0.930231220 0.524733900 #END data_SH1_01258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.6256 _cell_length_b 12.3282 _cell_length_c 17.3225 _cell_angle_alpha 90.0 _cell_angle_beta 89.4894 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258097980 0.656621520 0.877812660 C2 C 0.345083720 0.619009390 0.864689490 C3 C 0.364778560 0.532782540 0.917754030 C4 C 0.439662950 0.487209750 0.915978910 C5 C 0.498130410 0.525263190 0.861509650 C6 C 0.478738680 0.612015900 0.807920800 C7 C 0.399007210 0.657299090 0.812135190 C8 C 0.230230840 0.582669890 0.944033910 C9 C 0.294448840 0.510525520 0.966335850 C10 C 0.282435430 0.437451330 1.024583850 C11 C 0.206234040 0.432881980 1.063127810 C12 C 0.141320280 0.505239950 1.040994950 C13 C 0.157045040 0.580745800 0.979289220 C14 C 0.251167790 0.777743160 0.896951930 C15 C 0.200472200 0.831600290 0.841524550 C16 C 0.186171020 0.940363070 0.847849430 C17 C 0.221543390 1.000227600 0.909411170 C18 C 0.272627640 0.946565840 0.965415560 C19 C 0.285818820 0.831869560 0.956192790 C20 C 0.205922420 0.647059900 0.805557580 C21 C 0.172769170 0.751579270 0.785558850 C22 C 0.124240150 0.761473200 0.722731520 C23 C 0.106581840 0.668126860 0.677121870 C24 C 0.139732130 0.562668190 0.696899440 C25 C 0.190503460 0.556564530 0.763646290 C26 C 0.122259210 0.472782580 0.652333050 C27 C 0.071872870 0.477268790 0.585712110 C28 C 0.057863300 0.673455720 0.612939070 C29 C 0.306585200 1.005297710 1.024821540 C30 C 0.294156920 1.119467880 1.034933430 C31 C 0.209099400 1.110406990 0.918591120 C32 C 0.535809340 0.648274870 0.755404190 C33 C 0.615452840 0.604220340 0.750350610 C34 C 0.574817050 0.482106950 0.857173260 C35 C 0.067749830 0.500138310 1.078695630 C36 C 0.050978470 0.425555500 1.140223390 C37 C 0.190753800 0.360550000 1.122445520 H1 H 0.455960160 0.422343920 0.955213670 H2 H 0.383469250 0.722057170 0.772617310 H3 H 0.329687570 0.382373630 1.042428590 H4 H 0.109345560 0.635342500 0.962001880 H5 H 0.148324290 0.982726750 0.806969500 H6 H 0.323754190 0.790485120 0.997409270 H7 H 0.098587500 0.839058010 0.706485820 H8 H 0.215753880 0.478580570 0.779275990 H9 H 0.171917810 1.156867940 0.879578410 H10 H 0.344692750 0.966137430 1.066813390 H11 H 0.146624780 0.393918470 0.666549830 H12 H 0.030640840 0.748652480 0.594013910 H13 H 0.006534790 0.588978990 0.524152680 H14 H 0.233700960 1.245371840 0.983333840 H15 H 0.107687500 0.304793280 1.201080910 H16 H 0.235610110 0.303725250 1.142672260 H17 H 0.019036950 0.553627370 1.062671290 H18 H 0.684643820 0.487404230 0.802584850 H19 H 0.594417800 0.417288740 0.894843770 H20 H 0.521993970 0.712796030 0.715263560 N1 N 0.243136390 1.164683150 0.977054100 N2 N 0.042273740 0.584326870 0.571076960 N3 N 0.628615360 0.519488410 0.805355580 N4 N 0.118493400 0.358022760 1.157682370 O1 O 0.052406410 0.403853840 0.542329700 O2 O 0.320817760 1.179315670 1.084768540 O3 O 0.670428630 0.629549010 0.706673950 O4 O -0.011177920 0.413807140 1.177447860 #END data_SH1_01259 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.5702 _cell_length_b 13.2713 _cell_length_c 23.3927 _cell_angle_alpha 90.0 _cell_angle_beta 81.4956 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189237560 0.891706410 0.795799080 C2 C 0.185247800 0.877453750 0.731524020 C3 C 0.149009810 0.796628820 0.724058750 C4 C 0.139576470 0.771173610 0.669930520 C5 C 0.165693010 0.824809950 0.620955550 C6 C 0.202215690 0.906247320 0.628136000 C7 C 0.210786420 0.930130000 0.686061100 C8 C 0.151411610 0.810392180 0.824234820 C9 C 0.128288020 0.755569100 0.780828820 C10 C 0.093250690 0.679385670 0.796843690 C11 C 0.079686280 0.654415020 0.856570760 C12 C 0.102802130 0.709263500 0.900499040 C13 C 0.139504890 0.788853260 0.881376070 C14 C 0.245771760 0.880688620 0.809553210 C15 C 0.261646750 0.971338240 0.836574590 C16 C 0.310840480 0.977672830 0.852469490 C17 C 0.346330580 0.894366500 0.842233540 C18 C 0.330624790 0.802885120 0.815060530 C19 C 0.278379230 0.800016480 0.799125650 C20 C 0.174518940 0.998309050 0.817871910 C21 C 0.218016920 1.043362910 0.841666550 C22 C 0.213304350 1.138692240 0.863851700 C23 C 0.165260620 1.193305580 0.863354440 C24 C 0.121313270 1.148446680 0.839478660 C25 C 0.128273820 1.047814550 0.816647640 C26 C 0.074958980 1.201999070 0.839202570 C27 C 0.067300090 1.302205560 0.861719440 C28 C 0.158328880 1.289991020 0.885213660 C29 C 0.365298610 0.722638290 0.805347480 C30 C 0.417440870 0.724099090 0.820898660 C31 C 0.396563290 0.896646820 0.857443640 C32 C 0.227306060 0.957701900 0.580414220 C33 C 0.219280890 0.935014880 0.522446680 C34 C 0.157630500 0.802231600 0.565206950 C35 C 0.089392030 0.684478670 0.958225010 C36 C 0.052951300 0.605525910 0.978079060 C37 C 0.044463860 0.578042720 0.875216530 H1 H 0.112539060 0.710766740 0.663161850 H2 H 0.237889050 0.990644720 0.692246840 H3 H 0.075329790 0.637059180 0.765086520 H4 H 0.157139730 0.830575060 0.913525970 H5 H 0.323722430 1.044912460 0.872831640 H6 H 0.265982200 0.732413170 0.778808840 H7 H 0.245390020 1.174228830 0.881972390 H8 H 0.095919590 1.013144760 0.798671600 H9 H 0.411532960 0.961693630 0.877878320 H10 H 0.353998500 0.654204290 0.785155850 H11 H 0.042011540 1.169308740 0.821533840 H12 H 0.188967690 1.329182620 0.903810410 H13 H 0.107972310 1.410404600 0.900275400 H14 H 0.465847610 0.819491240 0.858579550 H15 H 0.006590180 0.500113480 0.944956370 H16 H 0.025387770 0.533312490 0.845486080 H17 H 0.106370380 0.724828670 0.991263860 H18 H 0.176595500 0.836890660 0.479248180 H19 H 0.131112690 0.742759250 0.555862340 H20 H 0.254560720 1.018437290 0.585281430 N1 N 0.429123160 0.817161570 0.847301090 N2 N 0.112702600 1.339611410 0.884177130 N3 N 0.182737850 0.853937420 0.519928800 N4 N 0.032421770 0.556181260 0.931687740 O1 O 0.028428910 1.356378080 0.863773860 O2 O 0.451227580 0.658308870 0.814481500 O3 O 0.239085270 0.975007500 0.477350300 O4 O 0.038239820 0.577147170 1.027529280 #END data_SH1_01260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8051 _cell_length_b 9.2372 _cell_length_c 26.7467 _cell_angle_alpha 90.0 _cell_angle_beta 99.5713 _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 0.802835070 0.820074680 0.873315910 C2 C 0.724192340 0.764400960 0.836978490 C3 C 0.648161030 0.776336670 0.860140620 C4 C 0.570571840 0.732567610 0.834192460 C5 C 0.565161190 0.675129390 0.784197240 C6 C 0.641411760 0.662796010 0.760640440 C7 C 0.721598580 0.710430150 0.789570300 C8 C 0.763591660 0.865067160 0.919697060 C9 C 0.672285330 0.837986800 0.910790590 C10 C 0.624503680 0.870394900 0.947422500 C11 C 0.665286860 0.931019240 0.994406230 C12 C 0.757156600 0.958571550 1.003639220 C13 C 0.804604280 0.922503380 0.963833570 C14 C 0.874187930 0.706709370 0.885478390 C15 C 0.953031270 0.760285880 0.871659660 C16 C 1.025100290 0.676140740 0.879311450 C17 C 1.021973920 0.535376660 0.900991350 C18 C 0.942847930 0.480736920 0.914996250 C19 C 0.868720950 0.573611960 0.906155680 C20 C 0.849361410 0.944123740 0.851095600 C21 C 0.937828490 0.905660950 0.850604130 C22 C 0.991114770 1.001135190 0.832238460 C23 C 0.958877500 1.138712830 0.813591520 C24 C 0.869912410 1.178175940 0.813967650 C25 C 0.816421350 1.073769230 0.833717070 C26 C 0.839338620 1.311691510 0.795812860 C27 C 0.891590000 1.416982170 0.776012950 C28 C 1.009927040 1.239466650 0.794569520 C29 C 0.940516150 0.344256440 0.935970500 C30 C 1.013610740 0.250282620 0.945047670 C31 C 1.092953050 0.445650480 0.909583800 C32 C 0.635464080 0.606999540 0.712204390 C33 C 0.556247490 0.559040990 0.682833730 C34 C 0.488333660 0.629185820 0.756213660 C35 C 0.796016960 1.017328570 1.049273940 C36 C 0.749867240 1.053915360 1.089328610 C37 C 0.620072270 0.965884520 1.032792590 H1 H 0.512516130 0.740395060 0.850739770 H2 H 0.779135270 0.702054520 0.772611460 H3 H 0.555826820 0.851100380 0.941672810 H4 H 0.873179450 0.942294420 0.970044550 H5 H 1.085110740 0.713855730 0.869257530 H6 H 0.809147060 0.534674200 0.916359480 H7 H 1.057816050 0.974862060 0.831452440 H8 H 0.749901530 1.101330340 0.834301230 H9 H 1.154484350 0.477556780 0.900311070 H10 H 0.881951240 0.302565990 0.946530600 H11 H 0.773229810 1.342132860 0.795921070 H12 H 1.076912520 1.219163660 0.792848760 H13 H 1.015741210 1.441203080 0.763396390 H14 H 1.140472830 0.248727980 0.936194690 H15 H 0.626484230 1.048000990 1.104521780 H16 H 0.551473140 0.948991520 1.029175440 H17 H 0.864351130 1.038259910 1.056530140 H18 H 0.428580860 0.542189490 0.689037060 H19 H 0.428397560 0.634433930 0.770783910 H20 H 0.691823180 0.597358380 0.694322660 N1 N 1.088170830 0.313726200 0.930037970 N2 N 0.977893130 1.368068220 0.777267360 N3 N 0.485126610 0.575580490 0.709259630 N4 N 0.660101850 1.022812240 1.076610600 O1 O 0.871760860 1.537383000 0.759083670 O2 O 1.019101440 0.128580660 0.963194180 O3 O 0.543327930 0.508331600 0.640047700 O4 O 0.777123380 1.105898250 1.130892970 #END data_SH1_01261 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3327 _cell_length_b 20.0887 _cell_length_c 17.995 _cell_angle_alpha 90.0 _cell_angle_beta 132.4964 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.784048520 0.199810120 0.245033240 C2 C 0.653978450 0.194949420 0.238801810 C3 C 0.694439160 0.156253210 0.322051180 C4 C 0.594338480 0.145678620 0.331062670 C5 C 0.449946980 0.173035070 0.257882920 C6 C 0.408439140 0.212036160 0.173894540 C7 C 0.517926560 0.221737440 0.167825050 C8 C 0.903088940 0.159758200 0.340722580 C9 C 0.846980630 0.134708120 0.384464490 C10 C 0.935355200 0.097515880 0.470592240 C11 C 1.083048290 0.083627880 0.516922610 C12 C 1.140276170 0.108673660 0.473326000 C13 C 1.042728270 0.147600830 0.382539220 C14 C 0.749046830 0.172842150 0.151080740 C15 C 0.772503970 0.223894190 0.106642390 C16 C 0.747685720 0.210385170 0.021820250 C17 C 0.698592610 0.145683390 -0.022445610 C18 C 0.674756830 0.094050890 0.021866620 C19 C 0.702469440 0.110811570 0.111205660 C20 C 0.830050540 0.271702740 0.249520120 C21 C 0.822100210 0.284430810 0.166918010 C22 C 0.858556780 0.345720620 0.156566970 C23 C 0.904395050 0.396936280 0.227696870 C24 C 0.912665290 0.384489640 0.311025530 C25 C 0.873108860 0.319084820 0.318580090 C26 C 0.957178370 0.434442200 0.379486330 C27 C 0.996955980 0.499829080 0.373199050 C28 C 0.942523200 0.459862920 0.220852120 C29 C 0.627209560 0.031552110 -0.021600040 C30 C 0.599041500 0.013947940 -0.110493910 C31 C 0.671793370 0.129269320 -0.108248790 C32 C 0.268301310 0.238300120 0.103431900 C33 C 0.157877910 0.229174790 0.108212610 C34 C 0.344285220 0.163893530 0.263288670 C35 C 1.283484830 0.094939590 0.518805180 C36 C 1.382176430 0.056295740 0.609155490 C37 C 1.177288260 0.046262450 0.604123550 H1 H 0.621985250 0.116794690 0.392885130 H2 H 0.488940420 0.250693440 0.105704760 H3 H 0.895861930 0.078121560 0.504948580 H4 H 1.083499300 0.166690930 0.348950860 H5 H 0.764468990 0.247860330 -0.013023560 H6 H 0.685277280 0.072937030 0.145293840 H7 H 0.853509930 0.356549720 0.095193010 H8 H 0.878629960 0.308892800 0.380245820 H9 H 0.686662360 0.164631460 -0.146216590 H10 H 0.609142140 -0.007231970 0.010786870 H11 H 0.963709640 0.425699140 0.441776510 H12 H 0.939558630 0.473491840 0.161231610 H13 H 1.012948540 0.553050760 0.283232510 H14 H 0.606307440 0.056412120 -0.211128580 H15 H 1.383969210 0.006553930 0.709946040 H16 H 1.143889230 0.025644350 0.641687940 H17 H 1.327159160 0.113342180 0.486971980 H18 H 0.132599220 0.183258080 0.197929250 H19 H 0.365663420 0.135540330 0.323265920 H20 H 0.236284430 0.267402850 0.040635990 N1 N 0.625675660 0.067997650 -0.148270080 N2 N 0.985237220 0.507098030 0.288832800 N3 N 0.209300320 0.190203480 0.193377210 N4 N 1.315711560 0.033975810 0.646086690 O1 O 1.037566580 0.547512040 0.428822610 O2 O 0.557078800 -0.039194220 -0.155242040 O3 O 0.031514170 0.249838550 0.050791010 O4 O 1.509864070 0.041086270 0.655685290 #END data_SH1_01262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 24.8501 _cell_length_b 13.2465 _cell_length_c 11.7304 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677130070 0.046080200 0.709837680 C2 C 0.653658680 -0.048696640 0.766120120 C3 C 0.691150390 -0.089304650 0.848339200 C4 C 0.678217470 -0.174151180 0.908585100 C5 C 0.627567750 -0.222257880 0.889788420 C6 C 0.589629200 -0.181816140 0.807179100 C7 C 0.605176140 -0.092270940 0.745932030 C8 C 0.732024180 0.055249920 0.768693840 C9 C 0.739134700 -0.025651120 0.849920900 C10 C 0.785487930 -0.031847240 0.912122940 C11 C 0.826711970 0.041936840 0.896362020 C12 C 0.819838010 0.123573970 0.814762550 C13 C 0.770268270 0.126715380 0.751350720 C14 C 0.681169430 0.037872010 0.579702270 C15 C 0.651183550 0.118376520 0.526121010 C16 C 0.649409620 0.125289380 0.409993700 C17 C 0.677305390 0.052659100 0.342182790 C18 C 0.707570690 -0.028569320 0.395516380 C19 C 0.708170200 -0.032512210 0.518151860 C20 C 0.641654100 0.139888280 0.724843970 C21 C 0.626985250 0.180842630 0.614996140 C22 C 0.595310390 0.264936290 0.608678170 C23 C 0.576861670 0.311900940 0.711035690 C24 C 0.591463560 0.271108970 0.821897170 C25 C 0.624918230 0.182404050 0.823918000 C26 C 0.573374160 0.317169450 0.920505520 C27 C 0.540053470 0.405471980 0.920198380 C28 C 0.544714930 0.397113120 0.709668680 C29 C 0.734447620 -0.098512130 0.329053600 C30 C 0.734312060 -0.095823660 0.206919720 C31 C 0.676891000 0.056037900 0.224353530 C32 C 0.540685640 -0.228997350 0.789620520 C33 C 0.524510570 -0.318155950 0.849745070 C34 C 0.612397970 -0.308287150 0.948340330 C35 C 0.860012270 0.194644920 0.800164700 C36 C 0.909607470 0.192758300 0.862478070 C37 C 0.874418160 0.039331190 0.956997360 H1 H 0.705669630 -0.206156150 0.970821590 H2 H 0.577391410 -0.061034750 0.683991460 H3 H 0.791816240 -0.091864990 0.973673020 H4 H 0.764434490 0.187052800 0.690113460 H5 H 0.627173300 0.185028800 0.367665760 H6 H 0.730527610 -0.092568250 0.559417080 H7 H 0.583725460 0.297180150 0.527231900 H8 H 0.636217760 0.150930770 0.905827880 H9 H 0.655399480 0.113904580 0.177540170 H10 H 0.757093310 -0.159257630 0.367897970 H11 H 0.584008360 0.287416560 1.003448700 H12 H 0.531904400 0.432539450 0.630943760 H13 H 0.504396010 0.502109410 0.805489190 H14 H 0.702974770 -0.010242910 0.076434460 H15 H 0.947328820 0.107248050 0.985210500 H16 H 0.882934870 -0.018767910 1.019482670 H17 H 0.855300490 0.255707560 0.739654640 H18 H 0.553715370 -0.414962540 0.972201160 H19 H 0.638144690 -0.343527160 1.011394980 H20 H 0.512158520 -0.199514340 0.728339780 N1 N 0.703500100 -0.013291330 0.162694450 N2 N 0.527935190 0.439718190 0.807291070 N3 N 0.564494810 -0.351972530 0.928927000 N4 N 0.912507930 0.109749290 0.940439400 O1 O 0.521807070 0.452277200 1.001206270 O2 O 0.756375760 -0.153043470 0.139915450 O3 O 0.482644940 -0.365966520 0.841415000 O4 O 0.947652210 0.250966030 0.856793180 #END data_SH1_01263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.3376 _cell_length_b 15.096 _cell_length_c 24.6136 _cell_angle_alpha 74.1507 _cell_angle_beta 145.9393 _cell_angle_gamma 115.3479 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146240390 0.773100480 0.455816160 C2 C 0.377792510 0.821048040 0.559259600 C3 C 0.447850320 0.927948670 0.567219540 C4 C 0.650182820 0.985538360 0.653641210 C5 C 0.791452100 0.939505410 0.735757950 C6 C 0.722051950 0.831956290 0.728292430 C7 C 0.507357500 0.774634020 0.635639980 C8 C 0.091571320 0.864033010 0.405563760 C9 C 0.272584630 0.954270270 0.473108700 C10 C 0.258362940 1.044380530 0.443251770 C11 C 0.064030130 1.048742710 0.345172430 C12 C -0.118815430 0.958230640 0.276781970 C13 C -0.095629560 0.865187030 0.311847060 C14 C 0.104801660 0.700686200 0.402838990 C15 C -0.038870680 0.603257100 0.375367120 C16 C -0.097330760 0.527154520 0.327140490 C17 C -0.015756520 0.544517840 0.304144580 C18 C 0.128901030 0.642384830 0.331557760 C19 C 0.185577790 0.720038680 0.382269620 C20 C 0.010829250 0.706628640 0.455627470 C21 C -0.096407600 0.606894750 0.407694480 C22 C -0.225956070 0.535283290 0.399412740 C23 C -0.254517600 0.559601980 0.438333630 C24 C -0.147108390 0.659822330 0.486670540 C25 C -0.012387200 0.732550460 0.493484580 C26 C -0.175846030 0.682583400 0.524121470 C27 C -0.309245040 0.611214520 0.518046310 C28 C -0.383690920 0.490080720 0.432030600 C29 C 0.206971120 0.658405870 0.308928930 C30 C 0.152401520 0.582061650 0.258515220 C31 C -0.069601760 0.470245010 0.255438890 C32 C 0.860147640 0.788127030 0.808262680 C33 C 1.074338000 0.843933870 0.901043390 C34 C 0.997857630 0.994150030 0.824948750 C35 C -0.306282470 0.963287520 0.181958310 C36 C -0.332360940 1.055175300 0.145739970 C37 C 0.040751620 1.137878090 0.311041550 H1 H 0.706683260 1.065982310 0.661517460 H2 H 0.452827780 0.694328820 0.628716830 H3 H 0.392006170 1.113239500 0.492556980 H4 H -0.230310490 0.796917700 0.261873320 H5 H -0.205002700 0.453293170 0.305702980 H6 H 0.293294780 0.793503410 0.403298920 H7 H -0.308301590 0.459821830 0.363746340 H8 H 0.068977360 0.807681600 0.529278790 H9 H -0.176308760 0.395175290 0.232275450 H10 H 0.314715650 0.730967440 0.328995630 H11 H -0.096641050 0.756946050 0.560235650 H12 H -0.469708510 0.413701230 0.397275420 H13 H -0.502521520 0.463629910 0.464375630 H14 H -0.030750000 0.433844940 0.199057920 H15 H -0.159568260 1.205392340 0.194020370 H16 H 0.168649210 1.208866350 0.356934840 H17 H -0.443310440 0.896366710 0.130474890 H18 H 1.278237200 0.989481360 0.966028210 H19 H 1.062817000 1.074589520 0.837048240 H20 H 0.810088250 0.708146150 0.803486850 N1 N 0.009530920 0.488687080 0.234746630 N2 N -0.407619620 0.515026950 0.469310590 N3 N 1.127308580 0.948874240 0.900973060 N4 N -0.143940740 1.139774190 0.218401630 O1 O -0.346382920 0.622682990 0.548211480 O2 O 0.211062820 0.587480710 0.234826450 O3 O 1.209542190 0.813570250 0.976174710 O4 O -0.489055500 1.068647680 0.064141680 #END data_SH1_01264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.6644 _cell_length_b 13.2113 _cell_length_c 12.0143 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194971240 0.141787210 0.952126300 C2 C 0.156319180 0.235147710 0.973106170 C3 C 0.135807060 0.276708360 0.868816890 C4 C 0.100539180 0.360552050 0.868356080 C5 C 0.084152450 0.406669670 0.971301810 C6 C 0.104627340 0.365259420 1.076591410 C7 C 0.141683160 0.276834670 1.072549530 C8 C 0.194339930 0.134480510 0.824729520 C9 C 0.159085100 0.215062760 0.777961170 C10 C 0.152577160 0.222736860 0.665244290 C11 C 0.180756810 0.150808100 0.594228530 C12 C 0.216308060 0.069502550 0.640705340 C13 C 0.221782870 0.064757010 0.759966750 C14 C 0.257240480 0.151522470 1.000937290 C15 C 0.268579960 0.070021150 1.078218910 C16 C 0.321716190 0.064194770 1.131494130 C17 C 0.365815730 0.138945450 1.110328570 C18 C 0.354717670 0.221187520 1.032648650 C19 C 0.298027770 0.223917640 0.978689690 C20 C 0.171974150 0.046004680 1.009754000 C21 C 0.216367670 0.005410870 1.083620940 C22 C 0.204991830 -0.080245670 1.143575760 C23 C 0.149114930 -0.129195890 1.132776230 C24 C 0.104220400 -0.088778180 1.058593160 C25 C 0.118396550 0.001624540 0.997274830 C26 C 0.050246950 -0.136767700 1.048761340 C27 C 0.035335210 -0.226778500 1.109098950 C28 C 0.135225860 -0.216045300 1.191449700 C29 C 0.397730920 0.293184700 1.012742450 C30 C 0.454397260 0.291727760 1.065647180 C31 C 0.420357150 0.136740130 1.161880450 C32 C 0.088503280 0.410513990 1.175820990 C33 C 0.051669160 0.498534250 1.181505480 C34 C 0.048573420 0.491614880 0.975743040 C35 C 0.243406310 0.000233840 0.571184490 C36 C 0.238469120 0.003734040 0.452327020 C37 C 0.175675170 0.154960630 0.479612500 H1 H 0.084547750 0.393239080 0.791157040 H2 H 0.157366790 0.244900130 1.150251800 H3 H 0.126333690 0.282552620 0.628037720 H4 H 0.248124470 0.004640030 0.796115110 H5 H 0.331329920 0.003742480 1.189921760 H6 H 0.288962150 0.284703590 0.920501740 H7 H 0.237587020 -0.112258620 1.199624780 H8 H 0.085457360 0.032847500 0.941541180 H9 H 0.432390920 0.078244290 1.220896030 H10 H 0.389920310 0.354699390 0.955076930 H11 H 0.016526960 -0.107309720 0.993784720 H12 H 0.166003170 -0.251331230 1.248540060 H13 H 0.072503610 -0.324084030 1.222985530 H14 H 0.500846170 0.205860570 1.178528310 H15 H 0.198711400 0.089898380 0.330947130 H16 H 0.150080620 0.212942780 0.437907770 H17 H 0.269962450 -0.060566670 0.604924490 H18 H 0.007777900 0.595638490 1.076249270 H19 H 0.031336850 0.527458930 0.901413580 H20 H 0.103499680 0.380296370 1.254647630 N1 N 0.461018150 0.208061280 1.140387110 N2 N 0.082302010 -0.260502130 1.179676710 N3 N 0.033856920 0.533431490 1.073779300 N4 N 0.202666070 0.086271910 0.414816240 O1 O -0.010534380 -0.275342320 1.107139610 O2 O 0.495486840 0.350760320 1.054671970 O3 O 0.034680330 0.544645890 1.263634210 O4 O 0.260241250 -0.052828880 0.383144720 #END data_SH1_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 21.9232 _cell_length_b 18.6716 _cell_length_c 19.1224 _cell_angle_alpha 90.0 _cell_angle_beta 120.3967 _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 0.226849640 0.479756260 0.346024550 C2 C 0.222208080 0.538477580 0.399227210 C3 C 0.178102400 0.596604360 0.349447970 C4 C 0.166797930 0.654772560 0.384746910 C5 C 0.198769800 0.657715840 0.470880790 C6 C 0.243222790 0.599412030 0.521371320 C7 C 0.253463080 0.539341250 0.481218030 C8 C 0.180689060 0.510559910 0.260557430 C9 C 0.152675020 0.579507490 0.264535530 C10 C 0.109952020 0.616549470 0.194920570 C11 C 0.093230930 0.586749370 0.118469040 C12 C 0.121233870 0.517383080 0.113995200 C13 C 0.165996430 0.480524920 0.189082880 C14 C 0.302846550 0.463632570 0.366935280 C15 C 0.319297600 0.388997750 0.388027010 C16 C 0.384596590 0.363065570 0.408814260 C17 C 0.436288740 0.410071460 0.409537210 C18 C 0.420106790 0.485251890 0.388374000 C19 C 0.350555600 0.509912510 0.366930660 C20 C 0.201653760 0.406354630 0.357397220 C21 C 0.257334670 0.353924900 0.382189460 C22 C 0.246075780 0.284656620 0.395767410 C23 C 0.179132300 0.264508310 0.385332090 C24 C 0.122841740 0.316984630 0.360389460 C25 C 0.137376250 0.389242880 0.346844540 C26 C 0.058207510 0.296908760 0.350468940 C27 C 0.042763550 0.225274040 0.363669650 C28 C 0.164842110 0.195193260 0.398252790 C29 C 0.470550380 0.530317610 0.389261180 C30 C 0.540037190 0.506758880 0.410440020 C31 C 0.503185280 0.386712690 0.430069930 C32 C 0.273941590 0.602802880 0.604734450 C33 C 0.264366240 0.662130740 0.645777130 C34 C 0.189141260 0.715265300 0.509814530 C35 C 0.104706780 0.489004410 0.039640990 C36 C 0.060261060 0.524886480 -0.035714780 C37 C 0.050273700 0.621888140 0.046130940 H1 H 0.133894540 0.699130770 0.348714280 H2 H 0.286447210 0.495363110 0.517896860 H3 H 0.088234480 0.668430200 0.196263560 H4 H 0.187364530 0.428733240 0.186927320 H5 H 0.398275560 0.307230830 0.424906830 H6 H 0.337542520 0.565815030 0.350979610 H7 H 0.287027890 0.244260120 0.414429110 H8 H 0.096020650 0.429100010 0.328207310 H9 H 0.519763840 0.331613620 0.446639180 H10 H 0.459044040 0.586360340 0.373605410 H11 H 0.015957280 0.335548070 0.331923410 H12 H 0.203673320 0.152690920 0.416931980 H13 H 0.091381280 0.126849860 0.397593830 H14 H 0.599641510 0.414552280 0.445357170 H15 H 0.003915130 0.618698970 -0.077607870 H16 H 0.027143470 0.673764600 0.043785320 H17 H 0.125272060 0.437417910 0.035638810 H18 H 0.212530470 0.758977670 0.618953580 H19 H 0.156879230 0.761001270 0.476977750 H20 H 0.307115540 0.559696440 0.642868690 N1 N 0.550768920 0.432121090 0.430233490 N2 N 0.101384160 0.177745210 0.387987350 N3 N 0.219872100 0.716612710 0.590947270 N4 N 0.035416720 0.592581130 -0.024922280 O1 O -0.011919820 0.201512300 0.356857800 O2 O 0.588543280 0.541408610 0.413334500 O3 O 0.288638090 0.670929690 0.718449660 O4 O 0.042177940 0.505206840 -0.104457210 #END data_SH1_01266 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.0969 _cell_length_b 11.8515 _cell_length_c 18.9768 _cell_angle_alpha 90.0 _cell_angle_beta 73.605 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.743081770 0.813948680 0.136998600 C2 C 0.830360800 0.818173230 0.071706610 C3 C 0.906047130 0.866740740 0.093956340 C4 C 0.990679460 0.878472540 0.044038110 C5 C 1.003767120 0.842536430 -0.030022200 C6 C 0.927911690 0.793574710 -0.052814270 C7 C 0.840131460 0.783052990 0.001874630 C8 C 0.777012230 0.865289840 0.198900530 C9 C 0.873381930 0.895584960 0.171842470 C10 C 0.917654270 0.942951070 0.218157550 C11 C 0.868195670 0.962228680 0.293231820 C12 C 0.771190770 0.931954770 0.320854120 C13 C 0.727738710 0.882312840 0.269834340 C14 C 0.661223800 0.877754440 0.123117240 C15 C 0.583455390 0.802788280 0.131521510 C16 C 0.502929830 0.842533030 0.121524590 C17 C 0.496181470 0.958276760 0.102787360 C18 C 0.574166140 1.034225810 0.094241650 C19 C 0.657441010 0.988191160 0.105357330 C20 C 0.703740420 0.694557570 0.154254320 C21 C 0.609490730 0.690609330 0.150585190 C22 C 0.561132510 0.591747030 0.164140270 C23 C 0.604238260 0.492690140 0.181888400 C24 C 0.699073830 0.496025010 0.185683760 C25 C 0.747008960 0.602245420 0.170948010 C26 C 0.740172040 0.399598910 0.202911230 C27 C 0.693583040 0.293146350 0.217738790 C28 C 0.558570830 0.390406640 0.196094260 C29 C 0.566898710 1.146175000 0.076090840 C30 C 0.484614940 1.193507350 0.064806870 C31 C 0.416385360 1.003012030 0.092045000 C32 C 0.941325110 0.759056650 -0.124678690 C33 C 1.028160830 0.768852650 -0.179866770 C34 C 1.087909350 0.852417720 -0.082810750 C35 C 0.723935400 0.950976230 0.393661580 C36 C 0.765999070 1.000283580 0.445243950 C37 C 0.909534250 1.009891340 0.342510130 H1 H 1.048641500 0.914689630 0.059359180 H2 H 0.782771570 0.746725050 -0.014124900 H3 H 0.989998130 0.966460360 0.199196980 H4 H 0.655431710 0.859199760 0.289453380 H5 H 0.443520840 0.787961560 0.127511240 H6 H 0.716312640 1.043575990 0.099209680 H7 H 0.490264680 0.586552550 0.161735950 H8 H 0.817778940 0.606330720 0.173534680 H9 H 0.354990080 0.952566960 0.097290930 H10 H 0.624529490 1.203410220 0.069604480 H11 H 0.810722540 0.401167060 0.205878580 H12 H 0.487833230 0.380236570 0.194482200 H13 H 0.566863920 0.223987350 0.222961660 H14 H 0.353257600 1.144277120 0.066685240 H15 H 0.892161540 1.062021810 0.448546770 H16 H 0.981478340 1.035007550 0.326679060 H17 H 0.651723610 0.928755000 0.414776290 H18 H 1.160123140 0.825468850 -0.190386520 H19 H 1.148123680 0.887888920 -0.070673280 H20 H 0.885328430 0.722505630 -0.142212030 N1 N 0.411976410 1.112228800 0.074457420 N2 N 0.600831330 0.298557380 0.212644290 N3 N 1.098249310 0.817912470 -0.152081580 N4 N 0.861332880 1.027050290 0.412836970 O1 O 0.722635840 0.203106090 0.233397820 O2 O 0.470305580 1.290300920 0.048729970 O3 O 1.047989170 0.741470090 -0.244522220 O4 O 0.731428990 1.020923420 0.510303710 #END data_SH1_01267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.313 _cell_length_b 17.1821 _cell_length_c 22.0001 _cell_angle_alpha 90.0 _cell_angle_beta 105.2267 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354031870 0.573617960 0.354333860 C2 C 0.324132330 0.607489050 0.288887920 C3 C 0.257503570 0.611756690 0.278236130 C4 C 0.221596380 0.640331590 0.222602170 C5 C 0.250273550 0.665854850 0.175217110 C6 C 0.317306740 0.661737590 0.185605640 C7 C 0.353048980 0.631179800 0.245014420 C8 C 0.297363980 0.559000330 0.379910980 C9 C 0.241112630 0.582070360 0.333974070 C10 C 0.184954560 0.573968590 0.347208730 C11 C 0.182250780 0.542659090 0.406552250 C12 C 0.238673450 0.519313470 0.453017310 C13 C 0.296658170 0.529027640 0.436773820 C14 C 0.392429280 0.500059330 0.352418780 C15 C 0.455772820 0.511200060 0.389157600 C16 C 0.498109770 0.452596670 0.393815560 C17 C 0.479383490 0.380508130 0.362239060 C18 C 0.415708430 0.368873750 0.325181430 C19 C 0.372906410 0.432425690 0.321761730 C20 C 0.402206590 0.627938880 0.396108120 C21 C 0.461760500 0.589506180 0.415908280 C22 C 0.511497810 0.627656210 0.453617500 C23 C 0.504242440 0.705508820 0.473250710 C24 C 0.444444040 0.744561690 0.453510130 C25 C 0.393508770 0.701831570 0.413799370 C26 C 0.437922990 0.819973040 0.472786070 C27 C 0.488067270 0.863424360 0.512291620 C28 C 0.552985910 0.746867600 0.511388150 C29 C 0.398055550 0.298828260 0.294790860 C30 C 0.439984940 0.234929630 0.297640430 C31 C 0.520270850 0.319238480 0.365344190 C32 C 0.344609930 0.686602800 0.139399990 C33 C 0.309811800 0.717173990 0.079993520 C34 C 0.216200520 0.695260290 0.118055710 C35 C 0.235536860 0.489062190 0.510349000 C36 C 0.178272470 0.478958600 0.527354670 C37 C 0.126700900 0.533173590 0.422435850 H1 H 0.171457110 0.644145920 0.213440260 H2 H 0.403102250 0.627677780 0.253593330 H3 H 0.142030330 0.590858310 0.313514860 H4 H 0.339214770 0.511931570 0.470840400 H5 H 0.545966440 0.459495630 0.421111410 H6 H 0.325226250 0.424807970 0.294336270 H7 H 0.556718300 0.600088150 0.469138580 H8 H 0.348565310 0.730020340 0.398620050 H9 H 0.568545940 0.322811990 0.391864970 H10 H 0.350777870 0.289567950 0.267093670 H11 H 0.393618900 0.849570850 0.458359140 H12 H 0.599113300 0.722329160 0.528294300 H13 H 0.580793580 0.849907940 0.557062780 H14 H 0.531639800 0.207497230 0.337691150 H15 H 0.084639070 0.496816900 0.489847640 H16 H 0.082449160 0.548998450 0.390693610 H17 H 0.277253480 0.471507210 0.545260930 H18 H 0.219086450 0.740303720 0.032594500 H19 H 0.166063500 0.700426690 0.106329180 H20 H 0.394460520 0.683791300 0.146655620 N1 N 0.501377720 0.252063020 0.335162670 N2 N 0.544833840 0.820046880 0.529131110 N3 N 0.244406250 0.718842650 0.074327810 N4 N 0.125534080 0.503570910 0.478613500 O1 O 0.487792970 0.929806180 0.532137040 O2 O 0.429732970 0.170892880 0.272942710 O3 O 0.328723750 0.740713450 0.035998630 O4 O 0.169888050 0.453068240 0.576190330 #END data_SH1_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 17.7342 _cell_length_b 11.2887 _cell_length_c 45.2193 _cell_angle_alpha 90.0 _cell_angle_beta 159.9065 _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 0.723434710 0.930531650 0.227015310 C2 C 0.711099090 0.942458670 0.256217390 C3 C 0.511810770 1.002934090 0.191302490 C4 C 0.467823520 1.023023160 0.204294900 C5 C 0.619657250 0.983982440 0.282208620 C6 C 0.820568060 0.923053310 0.347832000 C7 C 0.859221900 0.904056080 0.331021870 C8 C 0.509925880 0.990653730 0.138501350 C9 C 0.388618360 1.032438620 0.119218530 C10 C 0.192418440 1.088977650 0.043146430 C11 C 0.108363270 1.106414280 -0.016965390 C12 C 0.229547760 1.064600520 0.002003050 C13 C 0.435416080 1.005587470 0.083030880 C14 C 0.929623380 0.987206000 0.289600710 C15 C 1.053814940 0.900110080 0.318966500 C16 C 1.244492840 0.931929970 0.375432570 C17 C 1.319909230 1.051449200 0.405111650 C18 C 1.195768880 1.139592540 0.375829950 C19 C 0.995992440 1.101558180 0.316350640 C20 C 0.743106300 0.801788170 0.223753870 C21 C 0.939608530 0.786571120 0.278648720 C22 C 0.989184560 0.678103210 0.285302780 C23 C 0.845959070 0.580217120 0.237801170 C24 C 0.647893490 0.594865740 0.182421370 C25 C 0.603074120 0.710932870 0.177638640 C26 C 0.510314230 0.499477220 0.136703430 C27 C 0.552190630 0.383327210 0.140645700 C28 C 0.888097720 0.468509490 0.242123200 C29 C 1.270258200 1.255106400 0.404967250 C30 C 1.468649350 1.294606290 0.464156050 C31 C 1.511649510 1.088543340 0.462235030 C32 C 0.966524030 0.885621740 0.423063920 C33 C 0.930887700 0.903730270 0.440937810 C34 C 0.583481580 1.001963900 0.298741180 C35 C 0.146658980 1.081933940 -0.056664200 C36 C -0.057874350 1.140458480 -0.137611770 C37 C -0.089259590 1.163041950 -0.094898360 H1 H 0.319313390 1.068245690 0.156547740 H2 H 1.008190690 0.858760230 0.379230970 H3 H 0.098121570 1.121201690 0.027124380 H4 H 0.528067800 0.973808550 0.098280450 H5 H 1.340801600 0.868198650 0.398469050 H6 H 0.901263200 1.166071340 0.293820770 H7 H 1.135760500 0.664347620 0.326084980 H8 H 0.456092750 0.723524340 0.136656320 H9 H 1.614308260 1.028867470 0.487354580 H10 H 1.179091000 1.321397220 0.383567710 H11 H 0.362489390 0.509425830 0.095304160 H12 H 1.031783150 0.449596930 0.281731050 H13 H 0.782655440 0.296495090 0.200294830 H14 H 1.719324860 1.227944730 0.530925550 H15 H -0.309280900 1.219807140 -0.207162980 H16 H -0.190266050 1.197025950 -0.114292060 H17 H 0.235549850 1.051158930 -0.043175720 H18 H 0.701338500 0.977839880 0.384177890 H19 H 0.438236570 1.046539890 0.253462270 H20 H 1.116529770 0.840189220 0.472317380 N1 N 1.578676500 1.201553820 0.489077030 N2 N 0.750493520 0.378015550 0.196735140 N3 N 0.729167210 0.964293140 0.372607750 N4 N -0.164391070 1.178217970 -0.150234300 O1 O 0.443374000 0.293156370 0.103475370 O2 O 1.550008030 1.393534950 0.494118140 O3 O 1.047222470 0.874795830 0.504576870 O4 O -0.146719630 1.160645850 -0.194027340 #END data_SH1_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 15.2056 _cell_length_b 23.0358 _cell_length_c 15.6698 _cell_angle_alpha 90.0 _cell_angle_beta 46.4873 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306909960 0.198452890 0.556305030 C2 C 0.284624230 0.258227290 0.611347300 C3 C 0.165659030 0.279407150 0.667953990 C4 C 0.127127770 0.332165180 0.722828020 C5 C 0.204980240 0.366113950 0.723834790 C6 C 0.324833760 0.345077070 0.667049630 C7 C 0.361117240 0.289221250 0.610470750 C8 C 0.187975060 0.187765480 0.587523180 C9 C 0.106474170 0.236259480 0.653372670 C10 C -0.005183620 0.235704740 0.690233510 C11 C -0.040656840 0.187031680 0.663331450 C12 C 0.040893700 0.138068320 0.597090580 C13 C 0.157510020 0.140778060 0.560277660 C14 C 0.419189050 0.196664950 0.423588470 C15 C 0.503292960 0.153025590 0.397111400 C16 C 0.609922580 0.144149220 0.283465020 C17 C 0.637564640 0.178177080 0.191356350 C18 C 0.553349200 0.222174630 0.217340670 C19 C 0.442268170 0.229832340 0.338487240 C20 C 0.335859660 0.151160420 0.602776850 C21 C 0.452269680 0.125162960 0.506835100 C22 C 0.495860980 0.081860850 0.528759050 C23 C 0.425823880 0.062546960 0.646742610 C24 C 0.308581770 0.088507740 0.743750310 C25 C 0.266727610 0.133969320 0.715981980 C26 C 0.241488710 0.069485150 0.857690790 C27 C 0.281640350 0.024309010 0.887038210 C28 C 0.465524450 0.018902580 0.673993740 C29 C 0.580997280 0.254889250 0.127478140 C30 C 0.691071740 0.247897040 0.006414270 C31 C 0.744098840 0.171027900 0.074816410 C32 C 0.399520550 0.378303750 0.668527620 C33 C 0.365001300 0.433982840 0.724370910 C34 C 0.170662980 0.419798150 0.778024880 C35 C 0.005639760 0.091142210 0.571515320 C36 C -0.110020780 0.087667460 0.607396690 C37 C -0.152536480 0.184169210 0.698427950 H1 H 0.038192560 0.349053260 0.765984250 H2 H 0.450187060 0.272831860 0.567675320 H3 H -0.068073150 0.271582800 0.739819890 H4 H 0.219523310 0.104659470 0.510789210 H5 H 0.674625300 0.111648490 0.261255370 H6 H 0.378376930 0.262447030 0.359532430 H7 H 0.583020960 0.061624410 0.458254160 H8 H 0.179491930 0.153831680 0.787204080 H9 H 0.811946790 0.139277820 0.047495570 H10 H 0.518939630 0.287743640 0.145868710 H11 H 0.154119370 0.088516430 0.930527030 H12 H 0.551702100 -0.002835620 0.607277860 H13 H 0.427542610 -0.030389430 0.804946900 H14 H 0.846001220 0.198122870 -0.095162430 H15 H -0.265642960 0.136107900 0.697942500 H16 H -0.218900230 0.218676690 0.748071020 H17 H 0.065649340 0.054478690 0.522266430 H18 H 0.219879650 0.490080870 0.817509230 H19 H 0.083046110 0.438810900 0.822433910 H20 H 0.488891560 0.363048580 0.626531680 N1 N 0.767744440 0.203649910 -0.010042000 N2 N 0.397751400 0.001602120 0.785789940 N3 N 0.245762860 0.450804130 0.777601670 N4 N -0.183520900 0.137834120 0.671898290 O1 O 0.230574380 0.004096420 0.983653810 O2 O 0.724967240 0.274081970 -0.079708030 O3 O 0.422880390 0.466933000 0.731253360 O4 O -0.150714870 0.048754860 0.590009120 #END data_SH1_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 25.4352 _cell_length_b 13.2342 _cell_length_c 34.0787 _cell_angle_alpha 90.0 _cell_angle_beta 41.5799 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121822710 0.153318180 0.792750190 C2 C 0.085585820 0.259047440 0.817154790 C3 C 0.107544260 0.303053170 0.842139850 C4 C 0.081467800 0.397476520 0.866458170 C5 C 0.032524500 0.452178930 0.867014110 C6 C 0.010185710 0.408374080 0.841946780 C7 C 0.039209510 0.308680360 0.816858950 C8 C 0.166811950 0.141652740 0.806469180 C9 C 0.157286030 0.231171510 0.835593230 C10 C 0.192670580 0.236781640 0.851820550 C11 C 0.238978510 0.153851320 0.839833080 C12 C 0.248827940 0.063508890 0.810536350 C13 C 0.210328230 0.061362080 0.794346870 C14 C 0.059889510 0.070343050 0.820548510 C15 C 0.075968970 0.017557930 0.775324170 C16 C 0.027757980 -0.059640620 0.790508280 C17 C -0.038394920 -0.087704960 0.851171870 C18 C -0.054942250 -0.034924200 0.896929910 C19 C -0.002366900 0.045861310 0.878623030 C20 C 0.175000180 0.142250790 0.726823120 C21 C 0.146453580 0.061591870 0.717932990 C22 C 0.185329530 0.038801040 0.662205710 C23 C 0.254124990 0.095062510 0.612980700 C24 C 0.283203210 0.176344550 0.621588660 C25 C 0.240133000 0.197351700 0.681170520 C26 C 0.349881250 0.230371060 0.573611020 C27 C 0.393512670 0.210574300 0.514005190 C28 C 0.295753410 0.075260910 0.555644020 C29 C -0.119162430 -0.062710690 0.955549890 C30 C -0.172137920 -0.142886220 0.974615520 C31 C -0.089111080 -0.165239270 0.869041590 C32 C -0.037247050 0.461992760 0.842718570 C33 C -0.066697440 0.561269510 0.867487060 C34 C 0.004454040 0.547961210 0.891046480 C35 C 0.293806750 -0.016375650 0.799129760 C36 C 0.332559210 -0.015623890 0.814909730 C37 C 0.276100890 0.155442630 0.855277810 H1 H 0.097120480 0.432215310 0.885509630 H2 H 0.023156670 0.274811540 0.797959810 H3 H 0.186435460 0.303166080 0.873747960 H4 H 0.217010830 -0.005393490 0.772464900 H5 H 0.038547590 -0.100480490 0.757386190 H6 H -0.013787460 0.086083950 0.912137670 H7 H 0.165094830 -0.021420170 0.654345120 H8 H 0.260957910 0.257696860 0.688435670 H9 H -0.081242800 -0.208590850 0.837954600 H10 H -0.131998580 -0.023921110 0.989949670 H11 H 0.372016250 0.291014750 0.579532790 H12 H 0.278304990 0.016110710 0.545165460 H13 H 0.390401760 0.114398790 0.468320730 H14 H -0.187735870 -0.246915080 0.939115860 H15 H 0.346287900 0.078150460 0.854928350 H16 H 0.271941480 0.219627770 0.877237860 H17 H 0.301512350 -0.083961850 0.777347950 H18 H -0.061794510 0.667804000 0.908666250 H19 H 0.018157870 0.586334880 0.910654280 H20 H -0.054215250 0.430085100 0.824177460 N1 N -0.150891520 -0.190030570 0.926424810 N2 N 0.360279980 0.129413000 0.510168770 N3 N -0.041500960 0.597680330 0.890970170 N4 N 0.319315080 0.076339960 0.843451480 O1 O 0.452733000 0.252969740 0.468532330 O2 O -0.230296420 -0.173836160 1.024724180 O3 O -0.108661400 0.615402960 0.870628750 O4 O 0.373445170 -0.081197970 0.807140780 #END data_SH1_01271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 8.5997 _cell_length_b 35.2092 _cell_length_c 27.3043 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246265290 0.095633360 0.629204280 C2 C 0.302629400 0.114934120 0.676327700 C3 C 0.283193470 0.155603350 0.672815300 C4 C 0.326257110 0.178384510 0.710971530 C5 C 0.390399640 0.161780190 0.754195150 C6 C 0.410300320 0.120869820 0.757993690 C7 C 0.363098010 0.098123580 0.716781310 C8 C 0.192578320 0.129622810 0.598411460 C9 C 0.215796010 0.164597600 0.625105980 C10 C 0.175581040 0.198491040 0.604315230 C11 C 0.110655300 0.199106310 0.556189650 C12 C 0.086951570 0.164018270 0.529101820 C13 C 0.131253860 0.129066950 0.552634450 C14 C 0.372209120 0.071731490 0.604071260 C15 C 0.320990930 0.032840960 0.599085590 C16 C 0.415882200 0.006578560 0.577572990 C17 C 0.565499060 0.017795410 0.560105890 C18 C 0.617828030 0.056887660 0.564995220 C19 C 0.513492070 0.083456160 0.587933220 C20 C 0.117641930 0.066242400 0.638019990 C21 C 0.165112790 0.029479390 0.619875170 C22 C 0.067407720 -0.000937720 0.624050900 C23 C -0.081426260 0.003839130 0.646400020 C24 C -0.129998790 0.040754920 0.664745710 C25 C -0.022800400 0.071889600 0.659456190 C26 C -0.274385440 0.045070560 0.686334570 C27 C -0.382616000 0.014425080 0.691926330 C28 C -0.184915890 -0.025953830 0.651593610 C29 C 0.762943260 0.067452960 0.547951300 C30 C 0.868373050 0.041419510 0.525032080 C31 C 0.666250430 -0.007586990 0.538035540 C32 C 0.472553860 0.105079860 0.800017740 C33 C 0.520197250 0.127252360 0.841397230 C34 C 0.435967130 0.183473250 0.793904690 C35 C 0.023973570 0.164931410 0.482516100 C36 C -0.020809270 0.199431820 0.458500940 C37 C 0.067881080 0.232584330 0.533382280 H1 H 0.312862350 0.209008620 0.709248120 H2 H 0.377068610 0.067561870 0.718960250 H3 H 0.191836970 0.225156060 0.623594560 H4 H 0.114431460 0.102618850 0.532988200 H5 H 0.380160090 -0.022809770 0.573390370 H6 H 0.550548350 0.112733150 0.591899030 H7 H 0.100296670 -0.028846040 0.610717600 H8 H -0.057047490 0.099630050 0.672920130 H9 H 0.636823750 -0.037246150 0.532880850 H10 H 0.803003760 0.096475720 0.551407580 H11 H -0.311667890 0.072423850 0.700110200 H12 H -0.158361090 -0.054407180 0.638982100 H13 H -0.399240960 -0.042626540 0.676432650 H14 H 0.879385170 -0.015030700 0.505823580 H15 H -0.023926960 0.256974490 0.471652460 H16 H 0.081442420 0.260022090 0.550850100 H17 H 0.005850460 0.138979080 0.462040650 H18 H 0.529036290 0.183199350 0.863017030 H19 H 0.425323330 0.214140420 0.794240940 H20 H 0.487853740 0.074664190 0.803221160 N1 N 0.806334770 0.003752380 0.521940340 N2 N -0.324179060 -0.020644700 0.672775980 N3 N 0.495974650 0.167092020 0.834104950 N4 N 0.007052240 0.232320620 0.488080050 O1 O -0.512248870 0.014864240 0.710237120 O2 O 0.998333920 0.047460350 0.508711300 O3 O 0.576180800 0.116522840 0.880130890 O4 O -0.077091050 0.203680700 0.417781440 #END data_SH1_01272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 52.3661 _cell_length_b 12.0482 _cell_length_c 27.6235 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.428477100 0.640416380 0.354993430 C2 C 0.444133800 0.689449290 0.313227550 C3 C 0.469219890 0.721266370 0.330009270 C4 C 0.486356320 0.767003280 0.298512310 C5 C 0.479325670 0.783097310 0.249064440 C6 C 0.454111640 0.751271370 0.231913220 C7 C 0.436762960 0.703426660 0.266537540 C8 C 0.447300760 0.647636310 0.397412450 C9 C 0.471159780 0.695656220 0.381557680 C10 C 0.490693060 0.709746090 0.413751270 C11 C 0.487376890 0.676787770 0.463004050 C12 C 0.463416930 0.628400040 0.479222870 C13 C 0.443433890 0.615338330 0.443890110 C14 C 0.403388330 0.702567340 0.364252520 C15 C 0.381958650 0.627650990 0.360044600 C16 C 0.357685590 0.666048330 0.366940330 C17 C 0.353657240 0.780332740 0.378301660 C18 C 0.375133530 0.856219210 0.382598540 C19 C 0.400321670 0.811642190 0.374989610 C20 C 0.419086100 0.522005630 0.345068050 C21 C 0.391570820 0.517087510 0.348295530 C22 C 0.379173590 0.418875590 0.340672700 C23 C 0.393548570 0.321464140 0.329526650 C24 C 0.421246470 0.325781380 0.326218960 C25 C 0.433390810 0.431252130 0.334569630 C26 C 0.434985750 0.230954090 0.315396300 C27 C 0.423238590 0.125272680 0.306968170 C28 C 0.381997210 0.219911720 0.321463250 C29 C 0.371021400 0.966745140 0.393619040 C30 C 0.346099350 1.012619400 0.401310640 C31 C 0.329511440 0.823658500 0.385657210 C32 C 0.447495500 0.767229140 0.183951360 C33 C 0.464498830 0.814712610 0.148969980 C34 C 0.495901930 0.829012490 0.215629810 C35 C 0.460405670 0.596754060 0.527003660 C36 C 0.480070200 0.609103620 0.562681580 C37 C 0.506496030 0.689126070 0.497118180 H1 H 0.505317010 0.791603830 0.310209700 H2 H 0.417876980 0.679186310 0.254396890 H3 H 0.508801030 0.745608520 0.402757080 H4 H 0.425432650 0.579406900 0.455328400 H5 H 0.341266550 0.611485270 0.363982170 H6 H 0.416568010 0.867007550 0.378042410 H7 H 0.358523920 0.412978400 0.342886060 H8 H 0.454032980 0.436045860 0.332259360 H9 H 0.312438830 0.773146550 0.383174800 H10 H 0.386873540 1.023917330 0.396903890 H11 H 0.455606880 0.233264890 0.312847260 H12 H 0.361473050 0.209103730 0.323190970 H13 H 0.387375310 0.055581360 0.305176400 H14 H 0.308530760 0.962542330 0.401630820 H15 H 0.516956450 0.666739140 0.567954410 H16 H 0.524945400 0.724392870 0.488220090 H17 H 0.442650140 0.560659190 0.539448430 H18 H 0.501041550 0.876890640 0.145093690 H19 H 0.515047940 0.855080310 0.225241990 H20 H 0.428779070 0.743827590 0.170813620 N1 N 0.326284100 0.931517000 0.396305000 N2 N 0.395995230 0.129620060 0.311034210 N3 N 0.488777380 0.843198310 0.169335400 N4 N 0.502849820 0.657379990 0.543208860 O1 O 0.433338750 0.036626220 0.297217640 O2 O 0.340192420 1.108106910 0.411136480 O3 O 0.460785620 0.832634390 0.106005460 O4 O 0.479588780 0.584358930 0.605564990 #END data_SH1_01273 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1041 _cell_length_b 14.6175 _cell_length_c 21.0397 _cell_angle_alpha 90.0 _cell_angle_beta 72.3789 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.905648240 0.269907230 0.685325550 C2 C 0.849799470 0.213995560 0.641506080 C3 C 0.937451310 0.181582000 0.582664570 C4 C 0.906408590 0.130100460 0.536630240 C5 C 0.787148020 0.108631910 0.547033920 C6 C 0.698448950 0.141014620 0.606139350 C7 C 0.735670670 0.194997900 0.653121350 C8 C 1.034540060 0.265959590 0.645222680 C9 C 1.050574920 0.213396000 0.584942380 C10 C 1.159302450 0.201220220 0.541724430 C11 C 1.256644120 0.240659110 0.556496630 C12 C 1.241169720 0.293648460 0.617071780 C13 C 1.124862230 0.304472610 0.660953050 C14 C 0.858390030 0.367737590 0.698295730 C15 C 0.810651530 0.383876270 0.769098630 C16 C 0.763667690 0.467073630 0.791787950 C17 C 0.762090040 0.537723950 0.745202990 C18 C 0.809985770 0.521978490 0.673869090 C19 C 0.858457590 0.433147160 0.652532940 C20 C 0.879838780 0.231919490 0.756281470 C21 C 0.823781390 0.300709110 0.804605370 C22 C 0.793015300 0.281147540 0.871167300 C23 C 0.816551520 0.192549870 0.892570340 C24 C 0.872946890 0.122971100 0.844221160 C25 C 0.903632290 0.147018480 0.774694600 C26 C 0.895330020 0.037377660 0.865482670 C27 C 0.865428940 0.012185050 0.934443600 C28 C 0.787285450 0.169024370 0.959277200 C29 C 0.808029420 0.590869890 0.629177480 C30 C 0.760162710 0.679690180 0.649463770 C31 C 0.715669180 0.623196820 0.765378700 C32 C 0.583192870 0.119841840 0.615729000 C33 C 0.544496900 0.066221490 0.569537010 C34 C 0.750838230 0.056813590 0.502094030 C35 C 1.336031320 0.331544060 0.630905890 C36 C 1.452406850 0.321514300 0.587845890 C37 C 1.368575230 0.230519880 0.514548100 H1 H 0.970569830 0.104928160 0.492021720 H2 H 0.670727970 0.219732390 0.697492220 H3 H 1.173671170 0.162035250 0.496116480 H4 H 1.111654690 0.343775870 0.706359550 H5 H 0.727249320 0.480930430 0.844712690 H6 H 0.894562920 0.420156800 0.599523300 H7 H 0.750818360 0.331610720 0.908462830 H8 H 0.945763810 0.095999630 0.737925710 H9 H 0.678168610 0.640887190 0.817506040 H10 H 0.843456330 0.579861440 0.575983310 H11 H 0.937262470 -0.014900570 0.829908250 H12 H 0.745052090 0.216571560 0.998654500 H13 H 0.788702110 0.068505020 1.026955800 H14 H 0.681162840 0.750790050 0.735673820 H15 H 1.540225030 0.260607920 0.498683510 H16 H 1.388087460 0.192175890 0.468386450 H17 H 1.325465080 0.371102960 0.675852620 H18 H 0.612239440 -0.000334650 0.479970370 H19 H 0.810971930 0.029892170 0.456751500 H20 H 0.516491950 0.143600280 0.659549730 N1 N 0.715349670 0.688386470 0.720451720 N2 N 0.810452310 0.085147850 0.977989720 N3 N 0.638055100 0.037666370 0.513151580 N4 N 1.458540640 0.268370990 0.529700350 O1 O 0.880788710 -0.060713420 0.958909110 O2 O 0.753677460 0.745305170 0.614792770 O3 O 0.445851380 0.043379780 0.572737800 O4 O 1.542160310 0.351645500 0.594845380 #END data_SH1_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.347 _cell_length_b 13.1423 _cell_length_c 21.0056 _cell_angle_alpha 90.0 _cell_angle_beta 84.4976 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310543720 0.793949040 0.741513950 C2 C 0.341852720 0.889226780 0.753548280 C3 C 0.350933420 0.895359650 0.820190140 C4 C 0.378221040 0.974761970 0.841407740 C5 C 0.397633050 1.051387620 0.797418090 C6 C 0.388646720 1.045716900 0.730274540 C7 C 0.359680850 0.960530600 0.710340230 C8 C 0.302716400 0.746339160 0.808396670 C9 C 0.326971940 0.807861430 0.853774930 C10 C 0.324655170 0.779152420 0.916487160 C11 C 0.298192070 0.688232510 0.936799620 C12 C 0.273687820 0.625930910 0.891397650 C13 C 0.277231450 0.659508010 0.825887530 C14 C 0.260411550 0.817675490 0.713002710 C15 C 0.258644870 0.765448880 0.652729590 C16 C 0.217116230 0.776102700 0.619043210 C17 C 0.175612570 0.838982410 0.643736300 C18 C 0.177122040 0.891775130 0.704369330 C19 C 0.221737370 0.878046850 0.737994160 C20 C 0.337205050 0.722568040 0.691098650 C21 C 0.305669000 0.707214160 0.639315700 C22 C 0.322242390 0.645916880 0.589052910 C23 C 0.370781820 0.597309850 0.588052450 C24 C 0.402729610 0.612405250 0.640002100 C25 C 0.383519460 0.677688710 0.691843270 C26 C 0.449679370 0.564980260 0.638557810 C27 C 0.469437750 0.499764670 0.587382190 C28 C 0.389451450 0.534521870 0.538394240 C29 C 0.136720630 0.952482940 0.727856820 C30 C 0.092012250 0.967073410 0.695080420 C31 C 0.132649770 0.852471370 0.611673140 C32 C 0.407612070 1.120337040 0.688072730 C33 C 0.436513130 1.205664000 0.707019680 C34 C 0.425480910 1.133400090 0.816266620 C35 C 0.248160450 0.538012250 0.911569560 C36 C 0.244226580 0.503382530 0.976550180 C37 C 0.294646460 0.655575870 0.999655350 H1 H 0.385568390 0.981125500 0.891219360 H2 H 0.352605240 0.955041810 0.660445810 H3 H 0.342554780 0.824024800 0.951514630 H4 H 0.259186570 0.614011890 0.791355310 H5 H 0.214854580 0.737697620 0.573657220 H6 H 0.223536740 0.916833560 0.783285850 H7 H 0.299282790 0.633144550 0.549571760 H8 H 0.406819780 0.689823750 0.731005500 H9 H 0.128299380 0.816055830 0.566229870 H10 H 0.137460910 0.992101780 0.772939000 H11 H 0.473754900 0.575708490 0.676980260 H12 H 0.368220440 0.519031090 0.497762270 H13 H 0.448635060 0.443925520 0.502124910 H14 H 0.062849690 0.921527580 0.612221630 H15 H 0.267098360 0.546377520 1.063564500 H16 H 0.311749110 0.697272200 1.036649660 H17 H 0.229792390 0.491098690 0.878165510 H18 H 0.463639370 1.264186870 0.788074060 H19 H 0.433980140 1.143675200 0.865320210 H20 H 0.401142010 1.116836210 0.638001150 N1 N 0.094169630 0.912074690 0.636031830 N2 N 0.435258520 0.489785120 0.538696050 N3 N 0.443278380 1.204377390 0.773848840 N4 N 0.269510690 0.569716090 1.017424210 O1 O 0.510026500 0.454179690 0.581005250 O2 O 0.054281790 1.018461010 0.711051800 O3 O 0.455032560 1.275637170 0.674255910 O4 O 0.222846280 0.427626920 0.999716720 #END data_SH1_01275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.8149 _cell_length_b 13.6977 _cell_length_c 50.7417 _cell_angle_alpha 90.0 _cell_angle_beta 21.7432 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.663116130 0.151577190 0.516501270 C2 C 0.803297040 0.231691690 0.489480750 C3 C 0.850955760 0.204889200 0.502667900 C4 C 0.974320800 0.266226220 0.482691090 C5 C 1.055530160 0.356697550 0.448812160 C6 C 1.008234480 0.384160310 0.435363770 C7 C 0.877569470 0.316982500 0.457429190 C8 C 0.635819060 0.076174520 0.546524770 C9 C 0.748416800 0.109658060 0.537593530 C10 C 0.745095240 0.053330040 0.560766900 C11 C 0.629990860 -0.038548090 0.593753030 C12 C 0.516287550 -0.072723180 0.602923000 C13 C 0.524739290 -0.010645760 0.577604250 C14 C 0.434778640 0.188286370 0.571635280 C15 C 0.421368530 0.169845430 0.547524740 C16 C 0.231306300 0.196914350 0.588772160 C17 C 0.046639790 0.243383850 0.655647190 C18 C 0.058924370 0.262173650 0.680262360 C19 C 0.262880920 0.232251520 0.634822680 C20 C 0.778617140 0.110172550 0.458348280 C21 C 0.631916210 0.122016820 0.478153950 C22 C 0.702001960 0.089993190 0.433687580 C23 C 0.920496780 0.044903830 0.367728430 C24 C 1.069067040 0.032732660 0.347440020 C25 C 0.987250380 0.067696040 0.396157760 C26 C 1.280362630 -0.011023380 0.283433020 C27 C 1.364708150 -0.046260760 0.234268770 C28 C 1.000076670 0.011174610 0.320700750 C29 C -0.120887350 0.307217120 0.745118790 C30 C -0.325186320 0.337517720 0.791057980 C31 C -0.149733410 0.272290310 0.699541580 C32 C 1.087660930 0.471955070 0.402524480 C33 C 1.217928920 0.539738940 0.380195440 C34 C 1.181116710 0.421538980 0.427493620 C35 C 0.405317520 -0.161825710 0.634933610 C36 C 0.395076390 -0.224595790 0.660463310 C37 C 0.621235670 -0.098507000 0.618192050 H1 H 1.012426660 0.247798010 0.491993120 H2 H 0.840659820 0.336239870 0.447828910 H3 H 0.828358650 0.076815390 0.554688370 H4 H 0.440886470 -0.034934020 0.583992110 H5 H 0.217014250 0.183892810 0.571874470 H6 H 0.275082430 0.245678520 0.652303930 H7 H 0.595036190 0.098023730 0.447324120 H8 H 1.095721920 0.059229800 0.381919660 H9 H -0.173436540 0.261164440 0.685437070 H10 H -0.113473750 0.321531520 0.763935660 H11 H 1.392257870 -0.020434810 0.267824860 H12 H 0.900790860 0.017238080 0.331499070 H13 H 1.263312410 -0.055427870 0.224874530 H14 H -0.464010430 0.336792600 0.793996210 H15 H 0.506152880 -0.228028220 0.666768110 H16 H 0.701182450 -0.078841040 0.613560090 H17 H 0.320156700 -0.187940180 0.642016680 H18 H 1.347212080 0.553206560 0.380299540 H19 H 1.224246790 0.407007350 0.435401600 H20 H 1.053416950 0.493091880 0.392265620 N1 N -0.320814410 0.315855970 0.762187980 N2 N 1.206384480 -0.030944800 0.259003880 N3 N 1.255340090 0.506152130 0.395739000 N4 N 0.511735980 -0.184586210 0.649014370 O1 O 1.546912130 -0.085790610 0.176679970 O2 O -0.493650820 0.377627010 0.849008120 O3 O 1.296424460 0.618761930 0.350938550 O4 O 0.302829160 -0.304178460 0.689362870 #END data_SH1_01276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4004 _cell_length_b 14.5031 _cell_length_c 28.6238 _cell_angle_alpha 90.0 _cell_angle_beta 118.0766 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801908600 0.062949100 0.071411860 C2 C 0.728083480 0.078701840 0.095565590 C3 C 0.623373120 0.100787830 0.054576450 C4 C 0.544875420 0.117501340 0.067478650 C5 C 0.566961270 0.113015050 0.121567590 C6 C 0.672160300 0.090822970 0.163035820 C7 C 0.752075730 0.073789170 0.147367000 C8 C 0.728175440 0.078400460 0.012258270 C9 C 0.623427450 0.100597310 0.003564220 C10 C 0.544997430 0.117071800 -0.046561910 C11 C 0.567188750 0.112207660 -0.090148060 C12 C 0.672427950 0.089906660 -0.081699880 C13 C 0.752273320 0.073153970 -0.028135810 C14 C 0.897716590 0.127274770 0.094063360 C15 C 0.993902370 0.074135970 0.116933710 C16 C 1.089031390 0.118017320 0.139451470 C17 C 1.092720670 0.216419260 0.140216980 C18 C 0.996235540 0.270356610 0.117271570 C19 C 0.898050210 0.220823080 0.094039950 C20 C 0.853656200 -0.032591950 0.083771280 C21 C 0.966922880 -0.023756080 0.110633300 C22 C 1.028719530 -0.100827880 0.125368800 C23 C 0.980754620 -0.189864030 0.114082630 C24 C 0.866807320 -0.199293000 0.087058670 C25 C 0.805233470 -0.115969810 0.072362830 C26 C 0.821156220 -0.285849740 0.076324870 C27 C 0.881126310 -0.369540040 0.090644610 C28 C 1.039459770 -0.270160260 0.128098410 C29 C 1.000689720 0.365626070 0.118218470 C30 C 1.097639210 0.416127550 0.141159970 C31 C 1.186776850 0.264406290 0.162465980 C32 C 0.692710490 0.086666600 0.215297500 C33 C 0.614215340 0.103406220 0.231650960 C34 C 0.490546360 0.129307040 0.136874080 C35 C 0.693076000 0.085365730 -0.124189200 C36 C 0.614650190 0.101819850 -0.177764130 C37 C 0.490843650 0.128235530 -0.141689720 H1 H 0.465572530 0.134232770 0.037437460 H2 H 0.830988040 0.057134030 0.177755130 H3 H 0.465666990 0.133877170 -0.054149590 H4 H 0.831218200 0.056431560 -0.021077140 H5 H 1.162408910 0.079697320 0.156898690 H6 H 0.825289760 0.259900210 0.076742550 H7 H 1.113971260 -0.096059630 0.145588890 H8 H 0.720136810 -0.121663570 0.052174390 H9 H 1.262377970 0.229817350 0.180432380 H10 H 0.929342340 0.406418270 0.101246790 H11 H 0.736423470 -0.293632810 0.056231230 H12 H 1.124747480 -0.269599430 0.148335320 H13 H 1.035851480 -0.411460000 0.127405530 H14 H 1.257153520 0.391585310 0.179013280 H15 H 0.457536340 0.135038700 -0.219560290 H16 H 0.410389420 0.145282750 -0.151612550 H17 H 0.771132480 0.068824070 -0.118334050 H18 H 0.457088980 0.136656230 0.198907720 H19 H 0.410111770 0.146283590 0.108633290 H20 H 0.770734530 0.070205420 0.246466080 N1 N 1.187905440 0.357005130 0.162628220 N2 N 0.992240100 -0.353009760 0.116989380 N3 N 0.513545040 0.124622640 0.188054780 N4 N 0.513936960 0.123182090 -0.181936970 O1 O 0.849689580 -0.449160540 0.083276800 O2 O 1.111130610 0.499541140 0.144275150 O3 O 0.623145540 0.101681290 0.276259810 O4 O 0.623668260 0.099764480 -0.218112400 #END data_SH1_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 39.9291 _cell_length_b 16.0905 _cell_length_c 12.7157 _cell_angle_alpha 90.0 _cell_angle_beta 107.7142 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147029130 0.189931240 0.941578490 C2 C 0.172347490 0.115786520 0.962639400 C3 C 0.206926700 0.140808100 1.030456390 C4 C 0.233622730 0.084083050 1.059289020 C5 C 0.227136150 0.000187670 1.022055450 C6 C 0.192399950 -0.025449340 0.953780070 C7 C 0.165175210 0.036681660 0.925712220 C8 C 0.170843130 0.259956270 1.004605120 C9 C 0.206005050 0.229086610 1.056159660 C10 C 0.231561520 0.281433900 1.116752630 C11 C 0.223307450 0.366566980 1.128743760 C12 C 0.187975740 0.398077510 1.077091280 C13 C 0.162004750 0.340404630 1.014118890 C14 C 0.130177550 0.209034040 0.818601890 C15 C 0.092315650 0.205302340 0.790290100 C16 C 0.072027310 0.220371410 0.684338980 C17 C 0.088444920 0.239777570 0.602069450 C18 C 0.126537250 0.243649630 0.629959190 C19 C 0.146722700 0.227262260 0.742740880 C20 C 0.114747370 0.174925410 0.980472800 C21 C 0.082867150 0.184413430 0.889408320 C22 C 0.050903670 0.173669910 0.905922410 C23 C 0.049228670 0.153060650 1.013429930 C24 C 0.081204350 0.143412470 1.105478660 C25 C 0.114214150 0.155398830 1.083749760 C26 C 0.079287220 0.123433760 1.209264650 C27 C 0.046685840 0.111259080 1.232476560 C28 C 0.017604740 0.141459970 1.034835750 C29 C 0.142171550 0.262504740 0.549656640 C30 C 0.122523380 0.278988550 0.437006170 C31 C 0.069203730 0.255588920 0.493599540 C32 C 0.186400620 -0.106854470 0.918151140 C33 C 0.213159510 -0.169546550 0.945230230 C34 C 0.253174690 -0.059781750 1.048727880 C35 C 0.180259960 0.480635040 1.089230750 C36 C 0.205752630 0.538949420 1.151567180 C37 C 0.248136060 0.422277200 1.189111170 H1 H 0.259829380 0.101299670 1.110144340 H2 H 0.139105000 0.018692130 0.874864140 H3 H 0.258173160 0.259790270 1.156304690 H4 H 0.135514260 0.362795080 0.975004840 H5 H 0.043538190 0.217951990 0.660946520 H6 H 0.175164360 0.229864010 0.765062020 H7 H 0.026573720 0.180444990 0.838902850 H8 H 0.138333530 0.148464940 1.151405600 H9 H 0.040721620 0.254055470 0.465545940 H10 H 0.170500890 0.265550380 0.569548370 H11 H 0.102927510 0.116107550 1.278336520 H12 H -0.007484350 0.147412360 0.971188490 H13 H -0.006468860 0.113700000 1.151715760 H14 H 0.071045600 0.285182630 0.338663200 H15 H 0.257988240 0.542401750 1.243376580 H16 H 0.275087300 0.404183230 1.230337630 H17 H 0.154047060 0.504717570 1.051126610 H18 H 0.265559050 -0.181762460 1.032482120 H19 H 0.279794530 -0.046176240 1.099185860 H20 H 0.160644210 -0.126583070 0.867307220 N1 N 0.085345110 0.273693840 0.417918950 N2 N 0.016810450 0.122093500 1.136786960 N3 N 0.246329880 -0.138244460 1.012545300 N4 N 0.239635310 0.502027230 1.199019930 O1 O 0.041804700 0.093602840 1.320123560 O2 O 0.133379480 0.296136710 0.359584970 O3 O 0.210941020 -0.242806220 0.918699660 O4 O 0.201997660 0.612707290 1.167855760 #END data_SH1_01278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.9543 _cell_length_b 25.2501 _cell_length_c 12.0038 _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 0.893404410 0.388538440 0.816324740 C2 C 0.946402060 0.362727260 0.800637360 C3 C 0.967896290 0.348002170 0.907259590 C4 C 1.015134260 0.324277590 0.912469440 C5 C 1.043021440 0.314174790 0.812156790 C6 C 1.021630910 0.328883100 0.704542970 C7 C 0.971729420 0.353768590 0.703575440 C8 C 0.886934030 0.386980190 0.943281780 C9 C 0.931480680 0.362849770 0.994605090 C10 C 0.933723870 0.357468720 1.107733780 C11 C 0.891879930 0.375789790 1.174660880 C12 C 0.846920210 0.400117180 1.123588090 C13 C 0.846446960 0.404863260 1.004082030 C14 C 0.890130520 0.444614770 0.767741460 C15 C 0.849376760 0.447594460 0.685988420 C16 C 0.839767630 0.494218660 0.632141560 C17 C 0.870171430 0.539825370 0.657145710 C18 C 0.911251270 0.537124110 0.739336030 C19 C 0.919822390 0.487079060 0.793715960 C20 C 0.850156480 0.359822240 0.753617020 C21 C 0.824900420 0.395672560 0.677336380 C22 C 0.785049350 0.378143560 0.612794350 C23 C 0.768593840 0.324331300 0.621210200 C24 C 0.793829000 0.288021290 0.697799830 C25 C 0.835610020 0.308446210 0.763949090 C26 C 0.777593640 0.235980820 0.705290870 C27 C 0.736096040 0.214937510 0.640147110 C28 C 0.728489870 0.304469630 0.557896990 C29 C 0.940465990 0.581528150 0.762936840 C30 C 0.932512140 0.631662930 0.709680260 C31 C 0.862127960 0.588010330 0.605211660 C32 C 1.048961970 0.318925560 0.607896770 C33 C 1.098665300 0.294204630 0.607199100 C34 C 1.090969260 0.290286570 0.812527930 C35 C 0.806603780 0.417722870 1.189171280 C36 C 0.806382390 0.413342430 1.308202920 C37 C 0.892103480 0.371351340 1.289488870 H1 H 1.032128200 0.312834490 0.991504300 H2 H 0.955169690 0.365007860 0.624080110 H3 H 0.966744820 0.339484560 1.148320990 H4 H 0.813236400 0.422904500 0.964535760 H5 H 0.809385440 0.497495720 0.570391540 H6 H 0.950295660 0.484317180 0.855241760 H7 H 0.765440930 0.404274330 0.554853490 H8 H 0.854881050 0.281941670 0.821533410 H9 H 0.832379230 0.593603760 0.542968040 H10 H 0.971129530 0.579942640 0.823973640 H11 H 0.796113900 0.208630480 0.762026300 H12 H 0.707536030 0.328703780 0.498746150 H13 H 0.684417070 0.239454290 0.520808260 H14 H 0.885159730 0.665404370 0.591922030 H15 H 0.852694520 0.385522340 1.434438740 H16 H 0.924006820 0.353765450 1.334469400 H17 H 0.772963970 0.435886340 1.151994180 H18 H 1.151440290 0.263747380 0.717934180 H19 H 1.109795370 0.278031320 0.888872630 H20 H 1.033390210 0.329713050 0.527374520 N1 N 0.891317760 0.630269280 0.630374280 N2 N 0.713823840 0.253666920 0.567515580 N3 N 1.116341480 0.281264400 0.716880100 N4 N 0.852201270 0.388926700 1.350381300 O1 O 0.718546870 0.170035060 0.639695520 O2 O 0.955721930 0.673234910 0.723656750 O3 O 1.126164550 0.283511750 0.527698870 O4 O 0.773231040 0.427370280 1.374167300 #END data_SH1_01279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 57.2996 _cell_length_b 13.3657 _cell_length_c 14.8657 _cell_angle_alpha 90.0 _cell_angle_beta 60.0372 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127919770 1.048586300 0.916209780 C2 C 0.153212840 1.068196680 0.924083810 C3 C 0.171331890 0.983795850 0.884003670 C4 C 0.195209650 0.985584160 0.883678730 C5 C 0.202109570 1.071145140 0.923097990 C6 C 0.183974150 1.156371350 0.963557470 C7 C 0.159068030 1.150778140 0.962153680 C8 C 0.133530950 0.943981170 0.867359610 C9 C 0.159280920 0.907737270 0.849263140 C10 C 0.168269140 0.815553300 0.806011250 C11 C 0.152095110 0.755489670 0.778899800 C12 C 0.126156700 0.791475530 0.796886770 C13 C 0.117603290 0.889094920 0.842654230 C14 C 0.101737580 1.054461420 1.021126860 C15 C 0.083970740 1.129026270 1.017490090 C16 C 0.059421670 1.146526440 1.103164260 C17 C 0.051471670 1.090796610 1.195997880 C18 C 0.069247240 1.015625590 1.200229900 C19 C 0.094893160 1.000045160 1.107879520 C20 C 0.123201900 1.127728730 0.852265100 C21 C 0.097114450 1.173893150 0.914091360 C22 C 0.088805210 1.246833640 0.872010930 C23 C 0.106023550 1.277030670 0.766872130 C24 C 0.132306580 1.230902190 0.704173730 C25 C 0.140111880 1.154406680 0.752142070 C26 C 0.148827110 1.260710510 0.602430110 C27 C 0.141409630 1.336699440 0.553365030 C28 C 0.098644640 1.350466510 0.720349640 C29 C 0.061351220 0.962064270 1.290523770 C30 C 0.035913880 0.976526360 1.383187600 C31 C 0.026864240 1.105401300 1.284957800 C32 C 0.190849750 1.238860080 1.001563300 C33 C 0.215540120 1.245787100 1.003602970 C34 C 0.226000960 1.076974660 0.924663930 C35 C 0.110651660 0.732709260 0.770335540 C36 C 0.118825540 0.635387600 0.724728170 C37 C 0.160195920 0.661657750 0.734926760 H1 H 0.209168590 0.923156630 0.854007360 H2 H 0.145295170 1.213640770 0.992008750 H3 H 0.187534170 0.786609080 0.791620920 H4 H 0.098315560 0.917162840 0.856642190 H5 H 0.045707890 1.202119780 1.102444820 H6 H 0.108414510 0.944296120 1.109594930 H7 H 0.069306310 1.282677730 0.916803020 H8 H 0.159641450 1.119163500 0.706562550 H9 H 0.012379900 1.159819370 1.288742370 H10 H 0.074429180 0.905943630 1.294490890 H11 H 0.168427570 1.226860130 0.555093130 H12 H 0.079442990 1.388786620 0.761266560 H13 H 0.109682180 1.431265190 0.587849610 H14 H 0.001847080 1.063088440 1.436009710 H15 H 0.150661540 0.538128060 0.678022250 H16 H 0.179207400 0.628974790 0.718825960 H17 H 0.091316000 0.758787090 0.783397200 H18 H 0.249515760 1.162026620 0.963058910 H19 H 0.240685170 1.016981210 0.896086130 H20 H 0.177496610 1.302687550 1.031849260 N1 N 0.019908970 1.051893070 1.371205400 N2 N 0.115249560 1.377403110 0.621295410 N3 N 0.231971970 1.158398270 0.962213700 N4 N 0.144571020 0.606779230 0.710185560 O1 O 0.154234960 1.368903970 0.464775430 O2 O 0.026848030 0.933992030 1.466794900 O3 O 0.223694610 1.314285670 1.035038620 O4 O 0.106911690 0.577223540 0.698293040 #END data_SH1_01280 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.3969 _cell_length_b 12.3917 _cell_length_c 15.9582 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.109569940 0.166723160 0.936832120 C2 C 0.129289530 0.276181960 0.916589500 C3 C 0.170449280 0.281837790 0.951170970 C4 C 0.193656780 0.372820610 0.940402870 C5 C 0.177008230 0.461979970 0.894898880 C6 C 0.135606210 0.456867790 0.859910750 C7 C 0.112424350 0.359199720 0.872996550 C8 C 0.143862640 0.110488290 0.986663370 C9 C 0.179374010 0.180375530 0.994074740 C10 C 0.213608530 0.145994100 1.036313720 C11 C 0.214048890 0.040871860 1.072949020 C12 C 0.178421170 -0.029912500 1.065744740 C13 C 0.143124080 0.010131310 1.020621020 C14 C 0.068901860 0.176389020 0.985451690 C15 C 0.035860050 0.124601320 0.939839750 C16 C -0.003198500 0.123766960 0.972077710 C17 C -0.011109410 0.174244540 1.050893550 C18 C 0.021993910 0.226517800 1.097158010 C19 C 0.062587080 0.225172710 1.060477290 C20 C 0.096225490 0.103851420 0.858605090 C21 C 0.052590880 0.080187380 0.862165620 C22 C 0.034203160 0.024478800 0.798429690 C23 C 0.058323820 -0.010064460 0.728510200 C24 C 0.102256540 0.013457480 0.724496080 C25 C 0.120147180 0.072363360 0.793244720 C26 C 0.125332700 -0.020356050 0.656488100 C27 C 0.108075190 -0.079045390 0.587491590 C28 C 0.041322610 -0.066665260 0.662275610 C29 C 0.014000100 0.275161080 1.173440400 C30 C -0.026188120 0.277328590 1.210932500 C31 C -0.050030070 0.175803360 1.086466340 C32 C 0.119775580 0.543677860 0.815953410 C33 C 0.142376270 0.641527650 0.802294290 C34 C 0.199117670 0.556015720 0.882116300 C35 C 0.179170530 -0.131574080 1.101452520 C36 C 0.214008730 -0.172819430 1.146586200 C37 C 0.247855000 0.001941540 1.116377170 H1 H 0.224653570 0.379096940 0.965751250 H2 H 0.081493990 0.353934100 0.847350510 H3 H 0.240678910 0.196927390 1.042769040 H4 H 0.116271340 -0.041531250 1.014613390 H5 H -0.028552360 0.085423140 0.939058710 H6 H 0.087655590 0.263766370 1.094080780 H7 H 0.001485470 0.005684440 0.799599900 H8 H 0.152868220 0.090623320 0.791332520 H9 H -0.076475130 0.138844920 1.056374420 H10 H 0.038419410 0.314282700 1.208382010 H11 H 0.158052540 -0.003266090 0.652883510 H12 H 0.008868930 -0.087659150 0.660066780 H13 H 0.052039190 -0.139558960 0.549043140 H14 H -0.085189530 0.224647770 1.186294650 H15 H 0.272312150 -0.125149270 1.181908660 H16 H 0.275698600 0.049173610 1.124806820 H17 H 0.152817260 -0.184891870 1.096455100 H18 H 0.199097000 0.707204520 0.830000200 H19 H 0.230166140 0.566812520 0.905950450 H20 H 0.088996430 0.540704510 0.789653990 N1 N -0.056583490 0.223884640 1.160709000 N2 N 0.064749560 -0.098148720 0.597289280 N3 N 0.182682370 0.638636610 0.839062080 N4 N 0.247418020 -0.097298300 1.150195740 O1 O 0.125289730 -0.112781930 0.524603520 O2 O -0.036834510 0.317544740 1.277414280 O3 O 0.131657960 0.722789470 0.764778390 O4 O 0.218155650 -0.260540500 1.180512420 #END data_SH1_01281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.2119 _cell_length_b 14.2858 _cell_length_c 18.7787 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412735940 0.978808560 0.272839100 C2 C 0.506271440 0.976717260 0.224493380 C3 C 0.547910130 0.883273550 0.221621850 C4 C 0.631910980 0.865683100 0.181378910 C5 C 0.678114860 0.940033800 0.142316570 C6 C 0.636626870 1.034259540 0.144948040 C7 C 0.548036420 1.049121100 0.188124570 C8 C 0.405415690 0.876587860 0.297265630 C9 C 0.486149100 0.821959530 0.266178830 C10 C 0.493837750 0.728612510 0.280986710 C11 C 0.421774220 0.685563210 0.327232940 C12 C 0.340316190 0.740103040 0.358716310 C13 C 0.335561540 0.838180950 0.341434990 C14 C 0.422193180 1.048360030 0.334697120 C15 C 0.340653840 1.115681690 0.332301400 C16 C 0.334592350 1.184320830 0.382765200 C17 C 0.409135880 1.189038120 0.437705390 C18 C 0.491414790 1.121516570 0.440458260 C19 C 0.494396260 1.050587890 0.386044480 C20 C 0.317070030 1.013581010 0.234883070 C21 C 0.276285200 1.094387520 0.271180280 C22 C 0.190692150 1.136720190 0.246123540 C23 C 0.141997470 1.100681020 0.184024260 C24 C 0.182608440 1.019376110 0.147214060 C25 C 0.272934530 0.977327410 0.175763340 C26 C 0.134865880 0.985044000 0.087110420 C27 C 0.044934920 1.025948160 0.057911140 C28 C 0.055222880 1.140756920 0.156333400 C29 C 0.563210070 1.126707420 0.493897690 C30 C 0.561501690 1.196782060 0.548494970 C31 C 0.406688680 1.256989310 0.490129230 C32 C 0.681966060 1.105765760 0.106919710 C33 C 0.770151240 1.092326500 0.063672500 C34 C 0.763219250 0.926212870 0.100750160 C35 C 0.270917730 0.697721540 0.403430640 C36 C 0.274424690 0.600229310 0.421247070 C37 C 0.425934700 0.591393420 0.344046910 H1 H 0.664659390 0.796118050 0.178329740 H2 H 0.516041950 1.118938390 0.190722350 H3 H 0.553765720 0.686033620 0.258318180 H4 H 0.275331770 0.879961220 0.364424670 H5 H 0.274106510 1.235728860 0.382150710 H6 H 0.555213280 0.999640260 0.387241430 H7 H 0.158539280 1.197500220 0.272411940 H8 H 0.304299040 0.916630650 0.149016300 H9 H 0.348148240 1.310054250 0.492180240 H10 H 0.624750130 1.076792880 0.496433430 H11 H 0.164469140 0.924569220 0.059314330 H12 H 0.019805610 1.201477450 0.180323330 H13 H -0.052520950 1.135192230 0.077906590 H14 H 0.475441200 1.309774840 0.579363280 H15 H 0.360750660 0.483715880 0.399739180 H16 H 0.484025600 0.545533090 0.323008500 H17 H 0.210003170 0.737679990 0.427141090 H18 H 0.867437640 0.986692930 0.034254440 H19 H 0.799130600 0.858335340 0.095710510 H20 H 0.651691710 1.176146940 0.108509620 N1 N 0.477818470 1.259757970 0.541180670 N2 N 0.011007800 1.105388380 0.097824500 N3 N 0.805114070 0.997451800 0.064567110 N4 N 0.357117340 0.552738990 0.387705850 O1 O -0.003417850 1.001882410 0.005554260 O2 O 0.620342830 1.208166540 0.597938540 O3 O 0.816349160 1.149730400 0.028030920 O4 O 0.217755830 0.555517810 0.459803430 #END data_SH1_01282 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.334 _cell_length_b 8.6701 _cell_length_c 27.6332 _cell_angle_alpha 61.1941 _cell_angle_beta 115.0754 _cell_angle_gamma 116.5569 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810528440 0.071778010 0.815461010 C2 C 0.805872440 -0.124147230 0.859684170 C3 C 0.731596890 -0.180534970 0.894824700 C4 C 0.715158680 -0.351236390 0.937165610 C5 C 0.771707040 -0.473104770 0.946420270 C6 C 0.846584800 -0.417302930 0.911219260 C7 C 0.861033410 -0.236065200 0.867180070 C8 C 0.730987650 0.121238260 0.829103350 C9 C 0.685736150 -0.030282520 0.876096700 C10 C 0.612631920 -0.015339830 0.895296170 C11 C 0.581359080 0.150482290 0.868684600 C12 C 0.626565750 0.303557870 0.821366260 C13 C 0.703276050 0.280893140 0.802754140 C14 C 0.934151800 0.207710500 0.819635690 C15 C 0.962322270 0.287269820 0.765738890 C16 C 1.068783230 0.412561720 0.760022450 C17 C 1.151721480 0.464173100 0.807516890 C18 C 1.123976500 0.384681660 0.861892690 C19 C 1.010642060 0.253298970 0.865701200 C20 C 0.771101110 0.082267600 0.753420320 C21 C 0.862482300 0.210451850 0.725193440 C22 C 0.845586950 0.240827380 0.669379760 C23 C 0.737370540 0.145325100 0.639242720 C24 C 0.644999130 0.016112820 0.667372330 C25 C 0.667149280 -0.010978220 0.726204360 C26 C 0.540528580 -0.075677750 0.637795320 C27 C 0.516890880 -0.050530390 0.579245020 C28 C 0.715558800 0.170729780 0.582731090 C29 C 1.204927090 0.435625900 0.907620040 C30 C 1.318135650 0.566112350 0.904646230 C31 C 1.260722510 0.590304810 0.804131480 C32 C 0.900949500 -0.536384120 0.920544850 C33 C 0.887628140 -0.717233440 0.964157020 C34 C 0.758185320 -0.647356040 0.988650780 C35 C 0.595721280 0.463538000 0.795892120 C36 C 0.519510700 0.488636240 0.813821540 C37 C 0.507727400 0.173117410 0.886366690 H1 H 0.659807820 -0.396891370 0.964147350 H2 H 0.916550330 -0.192095620 0.840508770 H3 H 0.577457090 -0.127141090 0.930517670 H4 H 0.737839770 0.393601140 0.767524880 H5 H 1.092083730 0.474320400 0.720001490 H6 H 0.988421030 0.192568870 0.905919760 H7 H 0.912832230 0.336397300 0.647205640 H8 H 0.599259420 -0.106807750 0.747874920 H9 H 1.288712600 0.656312290 0.765310350 H10 H 1.185147200 0.377293290 0.948275590 H11 H 0.471211950 -0.172137360 0.658332480 H12 H 0.779405030 0.264294250 0.558471790 H13 H 0.597724570 0.098450360 0.514047730 H14 H 1.416669380 0.728806060 0.846637120 H15 H 0.425795570 0.346025280 0.873778510 H16 H 0.470060200 0.066295350 0.921276170 H17 H 0.628882200 0.578284820 0.760645490 H18 H 0.802048000 -0.886515450 1.027437300 H19 H 0.704048240 -0.700224910 1.016834070 H20 H 0.956853170 -0.496212540 0.894586580 N1 N 1.337026190 0.636315800 0.849498310 N2 N 0.612944760 0.079012580 0.555435060 N3 N 0.812448960 -0.759117470 0.996404790 N4 N 0.479772070 0.330631540 0.860542380 O1 O 0.428638750 -0.123421310 0.549001700 O2 O 1.396150230 0.621178610 0.941927400 O3 O 0.930951370 -0.833438810 0.976239970 O4 O 0.486444170 0.622654260 0.794708870 #END data_SH1_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 28.1821 _cell_length_b 12.1157 _cell_length_c 28.1813 _cell_angle_alpha 90.0 _cell_angle_beta 114.7556 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145430040 0.229218520 0.053881960 C2 C 0.194914450 0.159763830 0.081732340 C3 C 0.240953190 0.226888330 0.094101880 C4 C 0.289469210 0.181168330 0.119103520 C5 C 0.294343990 0.066976580 0.132872610 C6 C 0.248182220 -0.001093900 0.120550880 C7 C 0.197975680 0.051030710 0.094188480 C8 C 0.168128600 0.343160370 0.051669040 C9 C 0.224551500 0.339189800 0.075696310 C10 C 0.252801610 0.432225030 0.077958290 C11 C 0.226268980 0.533064050 0.056490800 C12 C 0.169489630 0.537684030 0.032247070 C13 C 0.141544040 0.437391380 0.030853130 C14 C 0.109325520 0.184072730 -0.000096650 C15 C 0.058108410 0.161319020 -0.002322810 C16 C 0.019719360 0.120315030 -0.047093490 C17 C 0.030527510 0.100187510 -0.091517420 C18 C 0.081983530 0.122897670 -0.089564990 C19 C 0.121068010 0.166021570 -0.041481400 C20 C 0.109355140 0.229854430 0.082233060 C21 C 0.058126980 0.189348870 0.048091140 C22 C 0.019760100 0.182973190 0.065610640 C23 C 0.030605170 0.216490090 0.117719160 C24 C 0.082072120 0.257345030 0.152304210 C25 C 0.121128990 0.262459710 0.131963350 C26 C 0.092165030 0.289580120 0.202702710 C27 C 0.053804030 0.285076650 0.223635270 C28 C -0.006739600 0.211769550 0.137491140 C29 C 0.092038650 0.103116400 -0.132811620 C30 C 0.053649800 0.060221260 -0.180991030 C31 C -0.006846660 0.058785350 -0.137817570 C32 C 0.253340050 -0.111604240 0.134054800 C33 C 0.302964060 -0.164923520 0.160293640 C34 C 0.342455740 0.016421360 0.158195690 C35 C 0.144180370 0.635769810 0.011578770 C36 C 0.171320360 0.736398990 0.012599510 C37 C 0.252886330 0.629674990 0.057701460 H1 H 0.324658590 0.229799280 0.128832520 H2 H 0.163117420 0.001551430 0.084689280 H3 H 0.295211040 0.431426710 0.095794330 H4 H 0.099183170 0.439268540 0.012925020 H5 H -0.019069910 0.102526090 -0.049770040 H6 H 0.159669720 0.183444570 -0.039302280 H7 H -0.019036850 0.152847120 0.040744100 H8 H 0.159734600 0.292723660 0.157194810 H9 H -0.046190570 0.039528460 -0.142736380 H10 H 0.130202910 0.119743150 -0.131769640 H11 H 0.130338730 0.320106380 0.228761540 H12 H -0.046087080 0.182429790 0.114473640 H13 H -0.023038530 0.240080440 0.200832430 H14 H -0.023204270 0.010306500 -0.212752670 H15 H 0.246725300 0.793736220 0.038259680 H16 H 0.295183110 0.633766710 0.074981890 H17 H 0.101935010 0.640100860 -0.006551320 H18 H 0.381280940 -0.127515910 0.189222350 H19 H 0.378862500 0.060839790 0.168867840 H20 H 0.219234730 -0.162997980 0.125066110 N1 N 0.004406350 0.040652640 -0.178996900 N2 N 0.004550070 0.243829190 0.186672260 N3 N 0.345881950 -0.091168450 0.170677040 N4 N 0.226914140 0.723365140 0.037208080 O1 O 0.058209570 0.311108230 0.267177170 O2 O 0.058023790 0.039591770 -0.221412850 O3 O 0.312233610 -0.261150260 0.174054890 O4 O 0.153273830 0.827204150 -0.004285650 #END data_SH1_01284 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.243 _cell_length_b 31.3079 _cell_length_c 18.0676 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.003803510 0.871271960 0.874807830 C2 C -0.027702920 0.840374320 0.813114750 C3 C -0.016881700 0.796693180 0.837666270 C4 C -0.040947170 0.763863350 0.791098150 C5 C -0.076735240 0.772988570 0.718243700 C6 C -0.087823250 0.816873490 0.693150110 C7 C -0.061463940 0.850302170 0.744334760 C8 C 0.033770710 0.840570470 0.937202160 C9 C 0.020754190 0.796813180 0.913650710 C10 C 0.043186490 0.764132260 0.960966520 C11 C 0.079448860 0.773489350 1.033606330 C12 C 0.092738800 0.817452260 1.057694830 C13 C 0.068043300 0.850716950 1.005749830 C14 C 0.089205360 0.901610260 0.851925810 C15 C 0.057461320 0.945508240 0.860124150 C16 C 0.122305920 0.977913630 0.842689910 C17 C 0.221328420 0.968129980 0.816410570 C18 C 0.253805500 0.924023100 0.808023810 C19 C 0.182640050 0.891060930 0.827134170 C20 C -0.080079640 0.902533010 0.896974270 C21 C -0.046199090 0.946073360 0.887706330 C22 C -0.109435550 0.979178140 0.904349280 C23 C -0.208903140 0.970478370 0.930866240 C24 C -0.243525360 0.926738030 0.940334520 C25 C -0.173996050 0.893007150 0.922032040 C26 C -0.340011120 0.918665210 0.966044230 C27 C -0.410264630 0.951807210 0.984536110 C28 C -0.276049150 1.002735350 0.948536940 C29 C 0.349873650 0.914897950 0.782532380 C30 C 0.421728590 0.947263520 0.763235140 C31 C 0.290040290 0.999644690 0.797969300 C32 C -0.122537990 0.825359260 0.622478880 C33 C -0.149134070 0.792522240 0.570768250 C34 C -0.102175780 0.741023170 0.668817730 C35 C 0.127897830 0.826163260 1.128165710 C36 C 0.152867340 0.793491510 1.180620770 C37 C 0.103312710 0.741682320 1.083756370 H1 H -0.033489860 0.730779190 0.808199750 H2 H -0.069257370 0.883223330 0.726582500 H3 H 0.034066680 0.730994990 0.944624440 H4 H 0.077484780 0.883693760 1.022744570 H5 H 0.100301140 1.011148960 0.848353170 H6 H 0.205533820 0.857981860 0.821226380 H7 H -0.085813260 1.012164290 0.897872110 H8 H -0.198503110 0.860187680 0.928753980 H9 H 0.272254260 1.033328600 0.802514910 H10 H 0.374797390 0.882178850 0.776095370 H11 H -0.366527350 0.886227390 0.973287950 H12 H -0.256620640 1.036216000 0.943166210 H13 H -0.417870320 1.017448540 0.986160990 H14 H 0.432543820 1.012804480 0.760002370 H15 H 0.154579460 0.727910850 1.188110420 H16 H 0.095718380 0.708078550 1.070497050 H17 H 0.138058700 0.858771520 1.146644030 H18 H -0.154104810 0.726919460 0.564773160 H19 H -0.096257660 0.707462800 0.682844260 H20 H -0.131069100 0.857907400 0.603254140 N1 N 0.382706310 0.989516440 0.773386420 N2 N -0.369182870 0.993622320 0.973359510 N3 N -0.135643710 0.750534750 0.600610640 N4 N 0.137270090 0.751411080 1.151740830 O1 O -0.496683810 0.948533150 1.007537680 O2 O 0.507955910 0.943046390 0.740313540 O3 O -0.180366950 0.796167510 0.507446460 O4 O 0.184300140 0.797337120 1.243848200 #END data_SH1_01285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.7568 _cell_length_b 15.176 _cell_length_c 20.1127 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121667700 0.676573870 0.241589990 C2 C 0.186348640 0.736288680 0.202441320 C3 C 0.279365170 0.713762350 0.217070570 C4 C 0.348358350 0.759050060 0.187363480 C5 C 0.327972420 0.828565650 0.141918400 C6 C 0.234515980 0.851604750 0.126950470 C7 C 0.164317440 0.801882920 0.159551080 C8 C 0.187680710 0.617551230 0.280133630 C9 C 0.280181090 0.641051670 0.264640700 C10 C 0.350181100 0.596499170 0.293707310 C11 C 0.331353220 0.526784500 0.339340200 C12 C 0.238424130 0.502765960 0.355173530 C13 C 0.167120380 0.551738750 0.323225950 C14 C 0.056412120 0.727716160 0.286682120 C15 C -0.036382070 0.707298940 0.269718820 C16 C -0.105807630 0.745900600 0.303919770 C17 C -0.086089700 0.806344300 0.356369230 C18 C 0.007140090 0.827206500 0.373723030 C19 C 0.077812880 0.784785500 0.336175890 C20 C 0.056228780 0.624748880 0.197085630 C21 C -0.036494570 0.644250930 0.214854130 C22 C -0.106061570 0.604954710 0.181264270 C23 C -0.086563130 0.544693750 0.128652310 C24 C 0.006592280 0.524743730 0.110492610 C25 C 0.077421740 0.567869580 0.147419020 C26 C 0.024729240 0.466291360 0.059453200 C27 C -0.044843470 0.422747490 0.022143560 C28 C -0.154290880 0.503061110 0.092990830 C29 C 0.025492120 0.885830910 0.424608200 C30 C -0.043922400 0.928693850 0.462520270 C31 C -0.153665930 0.847301250 0.392625710 C32 C 0.215517370 0.919049050 0.082868490 C33 C 0.284453230 0.969262820 0.049952100 C34 C 0.395091320 0.876573180 0.110445410 C35 C 0.220936470 0.435138080 0.399431910 C36 C 0.290989450 0.385665110 0.431710840 C37 C 0.399539160 0.479500990 0.370196590 H1 H 0.418788110 0.743418280 0.197509240 H2 H 0.094224360 0.818138130 0.148989780 H3 H 0.420252450 0.612866360 0.282908170 H4 H 0.097398630 0.534751640 0.334433000 H5 H -0.176083790 0.731680570 0.292149250 H6 H 0.147748120 0.799549990 0.348414050 H7 H -0.176287300 0.618485730 0.193642990 H8 H 0.147303320 0.553784920 0.134574700 H9 H -0.224937840 0.835626750 0.383088760 H10 H 0.094642640 0.901806180 0.437923580 H11 H 0.093822040 0.450987180 0.045540680 H12 H -0.225521830 0.514036970 0.103145980 H13 H -0.184018300 0.416485810 0.017866450 H14 H -0.183076580 0.933587370 0.468006960 H15 H 0.430225880 0.379953250 0.435294950 H16 H 0.470643560 0.492932730 0.361327420 H17 H 0.152017540 0.416738210 0.411558950 H18 H 0.423546620 0.976453570 0.045091780 H19 H 0.466488080 0.863893890 0.118657020 H20 H 0.146194870 0.936722430 0.071380890 N1 N -0.133150300 0.903885150 0.441713210 N2 N -0.133982330 0.446674580 0.043729040 N3 N 0.373951180 0.941635330 0.067920340 N4 N 0.379857280 0.414229350 0.412914810 O1 O -0.036992310 0.370296850 -0.023586500 O2 O -0.035879680 0.981233110 0.508172200 O3 O 0.275827480 1.029778650 0.010382960 O4 O 0.283721700 0.325079190 0.471358440 #END data_SH1_01286 loop_ _symmetry_equiv_pos_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 13.7767 _cell_length_b 24.6426 _cell_length_c 10.0569 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.460661370 0.671974230 0.382601970 C2 C 0.541297210 0.652182590 0.289306550 C3 C 0.597744360 0.610143410 0.352944800 C4 C 0.673651930 0.586729010 0.287031850 C5 C 0.696740350 0.604036380 0.155272600 C6 C 0.640248070 0.646323970 0.090585620 C7 C 0.561011420 0.669688020 0.164281530 C8 C 0.477094870 0.636750040 0.506299470 C9 C 0.558427340 0.600690910 0.485813330 C10 C 0.585753400 0.565596590 0.584064740 C11 C 0.533548540 0.564801540 0.706707300 C12 C 0.451614760 0.600976840 0.728036550 C13 C 0.425754080 0.637177850 0.621420540 C14 C 0.465607150 0.733028830 0.411404770 C15 C 0.375997240 0.759072830 0.372693750 C16 C 0.364852860 0.813709960 0.389796870 C17 C 0.442108900 0.844786020 0.446016590 C18 C 0.532503940 0.818849970 0.485220140 C19 C 0.540601830 0.761187970 0.465117510 C20 C 0.358647480 0.665933110 0.323360280 C21 C 0.310503250 0.717988180 0.318776450 C22 C 0.218435910 0.721863620 0.269255910 C23 C 0.170293900 0.674277160 0.222209080 C24 C 0.218292730 0.621747380 0.226513130 C25 C 0.315268960 0.619839960 0.279622470 C26 C 0.171018920 0.575913860 0.180677240 C27 C 0.074533010 0.577012470 0.127483440 C28 C 0.077151660 0.675840350 0.171073300 C29 C 0.606867560 0.849321010 0.539584250 C30 C 0.600153260 0.906734540 0.560337540 C31 C 0.434778810 0.900182830 0.465595190 C32 C 0.663228700 0.662790250 -0.037041350 C33 C 0.741802780 0.640021780 -0.111932730 C34 C 0.772758220 0.581756820 0.083962830 C35 C 0.401544660 0.599875490 0.847182740 C36 C 0.426206200 0.564140090 0.954413030 C37 C 0.558033390 0.530130250 0.809503890 H1 H 0.717174730 0.555076760 0.332619370 H2 H 0.518077660 0.701273900 0.117625240 H3 H 0.646576400 0.538100560 0.571161320 H4 H 0.364850250 0.664449780 0.635544580 H5 H 0.298275840 0.834242920 0.361533120 H6 H 0.607489380 0.741151700 0.493752530 H7 H 0.180687300 0.760479950 0.264724710 H8 H 0.352193640 0.581012990 0.283624830 H9 H 0.370111600 0.922802280 0.439296300 H10 H 0.674438000 0.830413330 0.569103910 H11 H 0.206092310 0.536621120 0.183432230 H12 H 0.036008040 0.713213100 0.164112380 H13 H -0.034603370 0.631954780 0.090186320 H14 H 0.502623480 0.968965260 0.532679540 H15 H 0.526082310 0.504723560 0.998586100 H16 H 0.618012390 0.501834630 0.802225630 H17 H 0.340458030 0.626630800 0.864073160 H18 H 0.848656070 0.582280820 -0.091342290 H19 H 0.818617000 0.550066280 0.124395010 H20 H 0.621644440 0.694229730 -0.086094260 N1 N 0.508619880 0.928403710 0.518705150 N2 N 0.033622050 0.630432910 0.127498430 N3 N 0.792845320 0.598826180 -0.039843630 N4 N 0.507633270 0.530248800 0.923817130 O1 O 0.025900160 0.539456890 0.084416550 O2 O 0.660592750 0.937599560 0.607090640 O3 O 0.768650870 0.651244000 -0.224418680 O4 O 0.387565900 0.559614900 1.063200940 #END data_SH1_01287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.0411 _cell_length_b 14.1679 _cell_length_c 29.0112 _cell_angle_alpha 90.0 _cell_angle_beta 45.4028 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162918510 1.115771680 0.307185960 C2 C 0.171973390 1.128569730 0.351924810 C3 C 0.136357110 1.063870500 0.405855510 C4 C 0.137750960 1.063411020 0.451811920 C5 C 0.174520190 1.127102510 0.446197410 C6 C 0.210490030 1.192418290 0.392049450 C7 C 0.207444260 1.190090940 0.344937450 C8 C 0.118330490 1.036863050 0.341329110 C9 C 0.103512540 1.007711030 0.399365270 C10 C 0.064326960 0.937861680 0.437300630 C11 C 0.038213920 0.894015560 0.419251830 C12 C 0.052916290 0.922989180 0.360907680 C13 C 0.094435280 0.996894280 0.322613650 C14 C 0.143715250 1.206381470 0.298166100 C15 C 0.183287100 1.231015630 0.230388240 C16 C 0.174215870 1.309725260 0.211461880 C17 C 0.125519880 1.367265790 0.258965550 C18 C 0.085506280 1.342908250 0.327269800 C19 C 0.096993020 1.259284720 0.344688590 C20 C 0.217667720 1.091277460 0.237320860 C21 C 0.228571980 1.160535430 0.193130650 C22 C 0.275455160 1.152164830 0.128168640 C23 C 0.313475690 1.074768460 0.104332990 C24 C 0.302775160 1.004788810 0.148519200 C25 C 0.252792790 1.016801480 0.216503270 C26 C 0.339873150 0.930109430 0.124928390 C27 C 0.389824670 0.916984120 0.057449810 C28 C 0.361559240 1.062837700 0.039090210 C29 C 0.038477510 1.399113850 0.372882230 C30 C 0.026342360 1.482586020 0.356477050 C31 C 0.114244700 1.447669410 0.242546340 C32 C 0.245942220 1.253816660 0.387075750 C33 C 0.249551460 1.257166060 0.433475020 C34 C 0.177639590 1.129686470 0.491288390 C35 C 0.027377770 0.880057710 0.343865030 C36 C -0.014024610 0.806407510 0.381357600 C37 C -0.001700060 0.822997690 0.455831250 H1 H 0.111421630 1.015514740 0.492783980 H2 H 0.233966520 1.238291810 0.304225930 H3 H 0.052459500 0.914677810 0.481126140 H4 H 0.105926650 1.019425290 0.278940330 H5 H 0.203296840 1.329770650 0.160862780 H6 H 0.067619750 1.240020830 0.395401130 H7 H 0.284603310 1.203232140 0.093969360 H8 H 0.244124310 0.965293890 0.250173580 H9 H 0.141758440 1.471074420 0.192853880 H10 H 0.008433040 1.381609930 0.423843080 H11 H 0.332302390 0.877637830 0.157401090 H12 H 0.372818050 1.111558600 0.002777120 H13 H 0.431716100 0.981177510 -0.029846550 H14 H 0.060178010 1.559262290 0.275791500 H15 H -0.054780720 0.731033590 0.464779160 H16 H -0.015175940 0.797039060 0.500001290 H17 H 0.038017720 0.901095470 0.300539090 H18 H 0.214625510 1.191756130 0.518048350 H19 H 0.152370700 1.083560350 0.533126680 H20 H 0.272887500 1.302712400 0.346965910 N1 N 0.068102070 1.500484380 0.288253620 N2 N 0.396592310 0.989358210 0.018021850 N3 N 0.212613520 1.190349590 0.484793160 N4 N -0.025578820 0.782991210 0.437691230 O1 O 0.425378680 0.854281430 0.031220460 O2 O -0.013529600 1.537251940 0.392299240 O3 O 0.279056600 1.307961730 0.434088790 O4 O -0.039213080 0.763665510 0.371157020 #END data_SH1_01288 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.9471 _cell_length_b 17.1716 _cell_length_c 35.4257 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.614681860 0.363509750 0.626693290 C2 C 0.674936360 0.346153950 0.594014900 C3 C 0.760846560 0.351383270 0.606718770 C4 C 0.824992440 0.338003960 0.582001200 C5 C 0.806605360 0.318889930 0.543656660 C6 C 0.720291590 0.313518880 0.530668030 C7 C 0.655000060 0.328136970 0.557821280 C8 C 0.675357540 0.379208510 0.659410240 C9 C 0.761104650 0.371618540 0.646763070 C10 C 0.825568160 0.383238290 0.671522780 C11 C 0.807671150 0.402859540 0.709854090 C12 C 0.721523870 0.410599530 0.722785460 C13 C 0.655884330 0.397773560 0.695589780 C14 C 0.555295920 0.431780650 0.618659040 C15 C 0.469048750 0.406794930 0.621718110 C16 C 0.405562370 0.458699480 0.615626060 C17 C 0.424973200 0.537540220 0.606252190 C18 C 0.511632040 0.563108010 0.603126270 C19 C 0.576198470 0.506163400 0.609811090 C20 C 0.553137090 0.296881780 0.634680880 C21 C 0.467726620 0.324190940 0.631527480 C22 C 0.402604430 0.274031720 0.637554280 C23 C 0.419480080 0.194703530 0.646954190 C24 C 0.505281650 0.166801680 0.650178440 C25 C 0.571645980 0.221969990 0.643561250 C26 C 0.520932510 0.089855350 0.659291830 C27 C 0.455722770 0.034106500 0.665973420 C28 C 0.356014220 0.141424700 0.653341000 C29 C 0.529744060 0.639598450 0.594035540 C30 C 0.466350250 0.697089060 0.587281280 C31 C 0.363243490 0.592518400 0.599801730 C32 C 0.703174060 0.294975950 0.493471070 C33 C 0.767300680 0.280239840 0.466044040 C34 C 0.869035760 0.304786180 0.517438200 C35 C 0.704881090 0.429616760 0.759969900 C36 C 0.769359940 0.442598740 0.787437700 C37 C 0.870437530 0.415260920 0.736112170 H1 H 0.890051240 0.341567770 0.590835970 H2 H 0.590256980 0.324388210 0.548642380 H3 H 0.890513900 0.377886470 0.662732020 H4 H 0.591257820 0.403296910 0.704723740 H5 H 0.340268440 0.441399860 0.617748180 H6 H 0.641187410 0.524173380 0.607601470 H7 H 0.337893310 0.293090980 0.635358770 H8 H 0.636028120 0.202205660 0.645845900 H9 H 0.297077560 0.578583060 0.601529050 H10 H 0.594030520 0.659227210 0.591640890 H11 H 0.584561190 0.068493810 0.661761640 H12 H 0.290323640 0.157146200 0.651539510 H13 H 0.326837660 0.028514140 0.666762420 H14 H 0.337700190 0.706170830 0.586349320 H15 H 0.898150390 0.442638640 0.791032800 H16 H 0.936319130 0.410725950 0.728944060 H17 H 0.640987740 0.435520940 0.769883580 H18 H 0.896046940 0.276685760 0.462532440 H19 H 0.935009410 0.307515700 0.524649790 H20 H 0.639153670 0.290826270 0.483514310 N1 N 0.383317810 0.666290810 0.591030380 N2 N 0.373714110 0.067142380 0.662135390 N3 N 0.849920430 0.286926230 0.481545170 N4 N 0.851780630 0.433645510 0.771991700 O1 O 0.461973170 -0.034783400 0.674139300 O2 O 0.474806350 0.765774470 0.579117210 O3 O 0.759733290 0.263501360 0.432693830 O4 O 0.762221400 0.459549500 0.820779130 #END data_SH1_01289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 23.5754 _cell_length_b 11.7026 _cell_length_c 13.2106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.555481340 0.606607630 0.949445970 C2 C 0.582259320 0.663963080 1.042253670 C3 C 0.543542800 0.746412430 1.085302550 C4 C 0.558990440 0.807592510 1.168935180 C5 C 0.613478390 0.789556400 1.213345430 C6 C 0.652668230 0.706713830 1.170436310 C7 C 0.634357470 0.644455400 1.082315170 C8 C 0.497345050 0.665110580 0.944098590 C9 C 0.491545490 0.747109850 1.025203220 C10 C 0.442747080 0.809147500 1.034581100 C11 C 0.397671490 0.792432100 0.963921580 C12 C 0.403206240 0.710053480 0.882098720 C13 C 0.455469270 0.646870400 0.875529100 C14 C 0.590668950 0.621143250 0.852652660 C15 C 0.605388390 0.510815450 0.811186320 C16 C 0.636832470 0.504036520 0.724543910 C17 C 0.654978210 0.606390430 0.675420000 C18 C 0.640320550 0.717733550 0.716711990 C19 C 0.607128620 0.720228260 0.808151520 C20 C 0.551661330 0.476202940 0.958799990 C21 C 0.581504460 0.422063210 0.876185960 C22 C 0.583440570 0.305622390 0.869855630 C23 C 0.555866980 0.238035750 0.945198950 C24 C 0.525748850 0.291927800 1.028563650 C25 C 0.524956280 0.414877680 1.031773880 C26 C 0.499193610 0.225674670 1.101138710 C27 C 0.499525300 0.103234510 1.099217450 C28 C 0.556476690 0.119906680 0.942547270 C29 C 0.658105430 0.816334430 0.668536670 C30 C 0.691162290 0.815559830 0.577499750 C31 C 0.686863070 0.604570150 0.587566060 C32 C 0.705340420 0.689915620 1.214029650 C33 C 0.724308360 0.751059110 1.301716040 C34 C 0.631317890 0.849086410 1.297986560 C35 C 0.359292310 0.694519820 0.814079930 C36 C 0.306977200 0.756596370 0.819397680 C37 C 0.347369450 0.852861470 0.969814700 H1 H 0.530689920 0.870022420 1.202717730 H2 H 0.663021650 0.582317460 1.049285300 H3 H 0.437331890 0.871261930 1.094825140 H4 H 0.460357060 0.585068180 0.814997070 H5 H 0.648452350 0.422224240 0.691863560 H6 H 0.595799750 0.802497850 0.840051270 H7 H 0.605572870 0.262876030 0.808565670 H8 H 0.502694420 0.456555050 1.093387160 H9 H 0.699687270 0.525470390 0.551575300 H10 H 0.647422040 0.899631770 0.698637310 H11 H 0.476663200 0.264930730 1.163495990 H12 H 0.577885180 0.072675210 0.883227840 H13 H 0.530848110 -0.028015260 1.011923270 H14 H 0.726698420 0.700065910 0.478636410 H15 H 0.268972800 0.880033770 0.907184530 H16 H 0.339608970 0.915900430 1.028284250 H17 H 0.362978730 0.633425700 0.752907500 H18 H 0.695531200 0.874371510 1.400172480 H19 H 0.604885350 0.912373350 1.334876030 H20 H 0.734826550 0.628463570 1.182691810 N1 N 0.703351040 0.702201880 0.542959000 N2 N 0.530179540 0.058467200 1.014455220 N3 N 0.682815870 0.830385150 1.338174500 N4 N 0.305669100 0.835382440 0.902303780 O1 O 0.477736700 0.036371050 1.158668720 O2 O 0.709140890 0.896511460 0.528690380 O3 O 0.769518560 0.743446410 1.346436440 O4 O 0.265587380 0.750132700 0.764035820 #END data_SH1_01290 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4905 _cell_length_b 13.8502 _cell_length_c 24.1509 _cell_angle_alpha 90.0 _cell_angle_beta 99.6075 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213061200 0.348238110 0.189196580 C2 C 0.169004890 0.246745460 0.192601260 C3 C 0.060465180 0.250807000 0.182877250 C4 C 0.005797090 0.168030200 0.184029850 C5 C 0.056498350 0.077786160 0.194879270 C6 C 0.165721680 0.073139380 0.204702080 C7 C 0.219828810 0.162394280 0.203033150 C8 C 0.118092910 0.410680490 0.176492540 C9 C 0.029289750 0.351188840 0.173009610 C10 C -0.063895980 0.392439350 0.161968290 C11 C -0.072883380 0.494400690 0.153916630 C12 C 0.016160560 0.554735220 0.157360970 C13 C 0.112575920 0.507757660 0.169097410 C14 C 0.283602810 0.378373170 0.242940410 C15 C 0.381891210 0.401920990 0.230509370 C16 C 0.456599980 0.430694380 0.272600810 C17 C 0.436932230 0.437321700 0.328766700 C18 C 0.338188230 0.413742960 0.341592890 C19 C 0.262072160 0.383793750 0.295757610 C20 C 0.281551590 0.357128850 0.144747500 C21 C 0.380636460 0.388908970 0.170382760 C22 C 0.453798510 0.401602500 0.138183990 C23 C 0.431739050 0.383295050 0.079225800 C24 C 0.332184100 0.351295390 0.053131760 C25 C 0.257758410 0.339031950 0.088895390 C26 C 0.311616090 0.333755940 -0.004005120 C27 C 0.384697690 0.345547800 -0.040267440 C28 C 0.502899030 0.394931190 0.044646890 C29 C 0.319932340 0.420409990 0.396131010 C30 C 0.394721490 0.450064920 0.442287620 C31 C 0.509718990 0.466051870 0.372976050 C32 C 0.214078350 -0.014632710 0.215177510 C33 C 0.161521020 -0.104195570 0.217006030 C34 C 0.004958810 -0.008196280 0.196539580 C35 C 0.006616300 0.653410160 0.149490390 C36 C -0.088674960 0.701447210 0.137777760 C37 C -0.165273930 0.539960130 0.142637740 H1 H -0.075792910 0.169135040 0.176859730 H2 H 0.301321650 0.160320980 0.210259260 H3 H -0.131764240 0.349356960 0.159135410 H4 H 0.179812450 0.551598880 0.171823010 H5 H 0.531065490 0.448779840 0.264368910 H6 H 0.187983650 0.365913460 0.304529820 H7 H 0.528815260 0.425415160 0.156417260 H8 H 0.183092330 0.315221520 0.070167270 H9 H 0.585296930 0.484972230 0.367252880 H10 H 0.246700810 0.403032600 0.406126610 H11 H 0.237766260 0.309914860 -0.023843950 H12 H 0.578931920 0.418506900 0.060514660 H13 H 0.532652770 0.385870230 -0.035695110 H14 H 0.542883170 0.492748300 0.457528540 H15 H -0.239476990 0.668778890 0.127005500 H16 H -0.235469610 0.500649940 0.139340310 H17 H 0.072409090 0.698968900 0.151965880 H18 H 0.016250050 -0.154680470 0.207983030 H19 H -0.076431010 -0.011460470 0.189697560 H20 H 0.295340260 -0.018890560 0.222540880 N1 N 0.489117360 0.471645770 0.425401980 N2 N 0.480065820 0.377167910 -0.010685100 N3 N 0.054606430 -0.092051960 0.206845360 N4 N -0.171496870 0.636012760 0.135242090 O1 O 0.375205370 0.332325920 -0.090900620 O2 O 0.387309130 0.458529960 0.491789590 O3 O 0.195935060 -0.185411470 0.225796990 O4 O -0.106180210 0.787407200 0.130127180 #END data_SH1_01291 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 31.9268 _cell_length_b 9.7148 _cell_length_c 19.9479 _cell_angle_alpha 90.0 _cell_angle_beta 143.3466 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302824140 0.807936040 0.804670370 C2 C 0.369667060 0.722716230 0.900992510 C3 C 0.424295680 0.768735540 0.926197790 C4 C 0.488544680 0.706460450 1.009688690 C5 C 0.501285470 0.595949720 1.071645800 C6 C 0.446555850 0.549081060 1.046751620 C7 C 0.379794380 0.618109200 0.958007980 C8 C 0.325117790 0.907519770 0.777568270 C9 C 0.397018380 0.881902850 0.850626280 C10 C 0.427564690 0.959455410 0.840746430 C11 C 0.388076420 1.065642950 0.758011080 C12 C 0.315685540 1.092014890 0.684185420 C13 C 0.285939930 1.007434390 0.697987660 C14 C 0.238729510 0.720415730 0.703818650 C15 C 0.183051960 0.741312130 0.680416390 C16 C 0.120886240 0.672869140 0.593504870 C17 C 0.111352750 0.580874840 0.526184320 C18 C 0.167155240 0.559335480 0.549235990 C19 C 0.231633300 0.633886080 0.641752570 C20 C 0.277790970 0.881077660 0.836328560 C21 C 0.206971450 0.839687210 0.761559310 C22 C 0.174359230 0.892789590 0.774906890 C23 C 0.210628370 0.989132800 0.862967540 C24 C 0.281912630 1.031273350 0.938541520 C25 C 0.313923030 0.972343860 0.920914940 C26 C 0.316569050 1.124633360 1.023563670 C27 C 0.285581350 1.184363720 1.042414850 C28 C 0.180174250 1.046098630 0.880343800 C29 C 0.157376700 0.470018780 0.483516250 C30 C 0.093595180 0.394927220 0.391117750 C31 C 0.049544070 0.508974810 0.437196160 C32 C 0.459442380 0.441955210 1.107256240 C33 C 0.525531240 0.372012870 1.195845260 C34 C 0.565295390 0.529223630 1.156979840 C35 C 0.277911230 1.195115660 0.604345380 C36 C 0.306613550 1.280326230 0.589360760 C37 C 0.416343350 1.147228120 0.744324560 H1 H 0.530452940 0.739089780 1.030261120 H2 H 0.338357340 0.584550170 0.938274770 H3 H 0.481482730 0.942281460 0.894592390 H4 H 0.232020930 1.025613650 0.643672770 H5 H 0.078249290 0.686755560 0.574188730 H6 H 0.273834460 0.619109730 0.660198830 H7 H 0.121194520 0.863375600 0.719875390 H8 H 0.367056550 1.002581110 0.976454960 H9 H 0.005252570 0.518771140 0.414053250 H10 H 0.198572080 0.453260200 0.499957110 H11 H 0.369634290 1.156680550 1.080273040 H12 H 0.127299090 1.020553310 0.828078210 H13 H 0.192820280 1.177689420 0.975992630 H14 H -0.003425800 0.370847100 0.310252690 H15 H 0.399103030 1.305658140 0.656350110 H16 H 0.469834900 1.134741040 0.795627450 H17 H 0.223999080 1.215586750 0.548979750 H18 H 0.622863840 0.377263300 1.276250460 H19 H 0.608992030 0.557375820 1.181147170 H20 H 0.419070960 0.406281860 1.089405440 N1 N 0.042023160 0.423098070 0.375268240 N2 N 0.215529900 1.136491450 0.963870290 N3 N 0.575815880 0.425549230 1.213878470 N4 N 0.377979470 1.246405530 0.665799090 O1 O 0.310921840 1.267142420 1.114202190 O2 O 0.079097240 0.313888450 0.327755550 O3 O 0.542823240 0.276886840 1.254556760 O4 O 0.278480120 1.373683550 0.522224650 #END data_SH1_01292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.1969 _cell_length_b 25.4947 _cell_length_c 13.4352 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346658460 0.833744280 0.180858650 C2 C 0.389685040 0.855150960 0.096018670 C3 C 0.355635370 0.897084970 0.044901860 C4 C 0.385234780 0.921809930 -0.033557980 C5 C 0.449829700 0.905972150 -0.064591230 C6 C 0.484403150 0.863799260 -0.013497280 C7 C 0.451071010 0.839020020 0.068718170 C8 C 0.284408540 0.867930060 0.172724570 C9 C 0.291172940 0.904912490 0.091875380 C10 C 0.241126590 0.939309510 0.071457150 C11 C 0.182296560 0.938462340 0.130377650 C12 C 0.175137980 0.901350310 0.211868880 C13 C 0.229285090 0.865940170 0.230316660 C14 C 0.332306770 0.774871390 0.171640780 C15 C 0.355276530 0.747461250 0.259202540 C16 C 0.347379380 0.694386620 0.266484900 C17 C 0.316367020 0.666292550 0.187238590 C18 C 0.293120690 0.693618020 0.098886480 C19 C 0.302624850 0.749539300 0.094854730 C20 C 0.380251690 0.837027110 0.283047850 C21 C 0.384637100 0.785521030 0.327419550 C22 C 0.413019550 0.779470680 0.418989030 C23 C 0.438239200 0.824247650 0.470352880 C24 C 0.433997480 0.876208800 0.426159670 C25 C 0.403636240 0.880480330 0.329556190 C26 C 0.458584580 0.919313700 0.476533570 C27 C 0.488965580 0.915836010 0.572704170 C28 C 0.467462050 0.820404780 0.563155470 C29 C 0.263147060 0.666036130 0.022568430 C30 C 0.253262360 0.610389620 0.025236890 C31 C 0.307085820 0.612579300 0.190664090 C32 C 0.546946250 0.848762310 -0.044160740 C33 C 0.580901250 0.872951640 -0.125805340 C34 C 0.482110170 0.929615320 -0.143506100 C35 C 0.117957830 0.900861800 0.268478050 C36 C 0.063555610 0.935789820 0.251242110 C37 C 0.130108200 0.972367390 0.113029390 H1 H 0.360712990 0.953414450 -0.073194230 H2 H 0.476099810 0.807497140 0.107710420 H3 H 0.244982540 0.967472810 0.011150790 H4 H 0.224825140 0.837988640 0.290780170 H5 H 0.364201220 0.672878570 0.331456840 H6 H 0.285607150 0.770575210 0.029537560 H7 H 0.416917840 0.741210690 0.453934040 H8 H 0.400033850 0.918923200 0.295448700 H9 H 0.322858760 0.589102900 0.253585090 H10 H 0.245664870 0.685998550 -0.043508090 H11 H 0.455676480 0.958160310 0.444304650 H12 H 0.472703220 0.783261460 0.601573890 H13 H 0.512108380 0.860012750 0.677713820 H14 H 0.271160210 0.547814090 0.118160440 H15 H 0.037360940 0.995676370 0.156406150 H16 H 0.131200480 1.001269140 0.053908470 H17 H 0.112128920 0.873398650 0.329298090 H18 H 0.566147960 0.931450930 -0.228977190 H19 H 0.460055350 0.961328410 -0.185757400 H20 H 0.573110790 0.817420930 -0.006642160 N1 N 0.277750760 0.587158670 0.115025040 N2 N 0.490773660 0.863191720 0.609764370 N3 N 0.542874040 0.913912670 -0.171094510 N4 N 0.075347030 0.970702330 0.169651310 O1 O 0.512254410 0.950907960 0.623852570 O2 O 0.227641160 0.582078440 -0.037220640 O3 O 0.635746420 0.863047960 -0.159278670 O4 O 0.011048110 0.938926890 0.296008740 #END data_SH1_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 37.1912 _cell_length_b 11.1656 _cell_length_c 17.2464 _cell_angle_alpha 90.0 _cell_angle_beta 93.6452 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134782640 0.174913360 0.133925560 C2 C 0.104623200 0.152536140 0.070750080 C3 C 0.069920910 0.177375310 0.100377070 C4 C 0.039223140 0.163182540 0.053455700 C5 C 0.041664340 0.123755130 -0.024795410 C6 C 0.076498170 0.098588330 -0.055017690 C7 C 0.108023350 0.114953860 -0.003236800 C8 C 0.113596640 0.215176210 0.202784720 C9 C 0.075415690 0.215739570 0.181224600 C10 C 0.051507620 0.248951970 0.234193940 C11 C 0.064471900 0.282997090 0.310741980 C12 C 0.102862560 0.282645540 0.332857640 C13 C 0.126929010 0.246916740 0.274920880 C14 C 0.158382390 0.064459040 0.151825190 C15 C 0.195625040 0.091105860 0.139705560 C16 C 0.221357780 0.004784350 0.152361510 C17 C 0.211225300 -0.111542540 0.177571940 C18 C 0.173794200 -0.139009650 0.189896200 C19 C 0.147722510 -0.044961920 0.175741440 C20 C 0.162527540 0.267487450 0.110320730 C21 C 0.198163160 0.215425940 0.114288150 C22 C 0.227032670 0.282709140 0.095536310 C23 C 0.221760370 0.404413420 0.072061780 C24 C 0.185972900 0.457419530 0.067934250 C25 C 0.156456580 0.382755100 0.088297390 C26 C 0.181163280 0.575369720 0.045118610 C27 C 0.210202450 0.651051080 0.024631130 C28 C 0.249999550 0.476595480 0.052422980 C29 C 0.164270180 -0.251955900 0.214323100 C30 C 0.189830100 -0.346682240 0.228700050 C31 C 0.236139330 -0.202258320 0.191276580 C32 C 0.078560820 0.060435220 -0.130888870 C33 C 0.047491950 0.043630210 -0.183274260 C34 C 0.011484900 0.107859110 -0.074820730 C35 C 0.115133790 0.315787290 0.407145090 C36 C 0.091598260 0.351602060 0.465578620 C37 C 0.041494180 0.317392010 0.366657750 H1 H 0.012833530 0.181239860 0.074306190 H2 H 0.134230780 0.096622510 -0.024770770 H3 H 0.022699310 0.250135210 0.219454690 H4 H 0.155649780 0.246105830 0.290369040 H5 H 0.249513600 0.022519040 0.143678820 H6 H 0.119678780 -0.063811740 0.184620250 H7 H 0.254070970 0.245723430 0.098041450 H8 H 0.129575670 0.420769600 0.085567810 H9 H 0.264585690 -0.189699030 0.183587850 H10 H 0.136487100 -0.273324550 0.223673700 H11 H 0.154639950 0.615686560 0.041850690 H12 H 0.277533390 0.444509560 0.053847380 H13 H 0.265095290 0.643007780 0.016238810 H14 H 0.244275090 -0.376775210 0.224861030 H15 H 0.037412760 0.374040710 0.478810390 H16 H 0.012515520 0.320253630 0.355242430 H17 H 0.143652380 0.315834890 0.424199610 H18 H -0.007669390 0.059264210 -0.184391930 H19 H -0.015520360 0.124499530 -0.057205110 H20 H 0.104352490 0.041463080 -0.153958430 N1 N 0.225846410 -0.310859900 0.214968500 N2 N 0.244255520 0.590791590 0.030529730 N3 N 0.014578390 0.070664000 -0.148154310 N4 N 0.054438060 0.348988930 0.438217110 O1 O 0.209194010 0.755658340 0.003800770 O2 O 0.184593950 -0.449115170 0.250215040 O3 O 0.046037710 0.010577970 -0.250941290 O4 O 0.099295780 0.382458490 0.532552830 #END data_SH1_01294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.1563 _cell_length_b 19.5484 _cell_length_c 12.4194 _cell_angle_alpha 77.3629 _cell_angle_beta 127.1835 _cell_angle_gamma 131.6914 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106707520 0.825227990 0.938326130 C2 C 0.218921940 0.806543710 1.027847710 C3 C 0.281899080 0.815519260 0.962526650 C4 C 0.384871480 0.801670560 1.025048280 C5 C 0.429655340 0.778335850 1.154941850 C6 C 0.366756680 0.769186660 1.221306500 C7 C 0.258697180 0.784489600 1.151189250 C8 C 0.112332820 0.845826470 0.814920220 C9 C 0.216639960 0.839579690 0.832149120 C10 C 0.238984600 0.855462440 0.733585090 C11 C 0.158827170 0.878209870 0.613849760 C12 C 0.053663450 0.884620180 0.595806770 C13 C 0.034141900 0.867246130 0.702614800 C14 C -0.065970500 0.740687840 0.889894790 C15 C -0.105460810 0.771726000 0.939362090 C16 C -0.254178150 0.707464450 0.907941770 C17 C -0.369914480 0.609756700 0.826143540 C18 C -0.331025380 0.577999990 0.775986540 C19 C -0.172699350 0.648501070 0.811963910 C20 C 0.161576490 0.907860150 1.020681020 C21 C 0.033876240 0.874090650 1.019451590 C22 C 0.057319720 0.936307070 1.086992500 C23 C 0.208387160 1.034595180 1.158573160 C24 C 0.337467420 1.069099840 1.160257100 C25 C 0.306675350 1.000681620 1.087503050 C26 C 0.483319810 1.164431600 1.229912870 C27 C 0.516200310 1.233564400 1.302896130 C28 C 0.238721680 1.100666020 1.228659490 C29 C -0.443998520 0.483209000 0.696830860 C30 C -0.602136300 0.412026410 0.659990620 C31 C -0.522198870 0.541694480 0.791219180 C32 C 0.410885340 0.746551600 1.347100260 C33 C 0.518249490 0.731061350 1.418428250 C34 C 0.533392060 0.763547290 1.222813100 C35 C -0.023382410 0.906705950 0.479462180 C36 C -0.005441990 0.924222660 0.372089610 C37 C 0.177064440 0.894965310 0.510882720 H1 H 0.433847270 0.807994720 0.978137150 H2 H 0.210604050 0.777970960 1.199140530 H3 H 0.316700940 0.851206340 0.744071070 H4 H -0.043829160 0.871710640 0.690919680 H5 H -0.286823530 0.728957340 0.943837100 H6 H -0.141550480 0.626124130 0.775481990 H7 H -0.036655310 0.912743310 1.087635330 H8 H 0.401533890 1.025125240 1.087624030 H9 H -0.561402320 0.559023410 0.824115110 H10 H -0.416277600 0.458834120 0.658976840 H11 H 0.580184190 1.190849020 1.231810240 H12 H 0.149498660 1.081235460 1.232819510 H13 H 0.403165080 1.240592440 1.346222950 H14 H -0.739939630 0.400894980 0.689033510 H15 H 0.114227900 0.928387090 0.324427260 H16 H 0.253021300 0.891687950 0.515815000 H17 H -0.101908740 0.911653720 0.465029110 H18 H 0.649507490 0.730958810 1.393907210 H19 H 0.585917480 0.768911990 1.180930020 H20 H 0.364765370 0.739574490 1.397378160 N1 N -0.628678890 0.450268540 0.714112230 N2 N 0.381988750 1.192694130 1.295143710 N3 N 0.573446480 0.741668420 1.344926360 N4 N 0.100191520 0.916236810 0.399347980 O1 O 0.639401810 1.318919640 1.367545330 O2 O -0.710999730 0.326903900 0.591232010 O3 O 0.565409200 0.710894600 1.529047930 O4 O -0.066948110 0.944140020 0.265587450 #END data_SH1_01295 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 14.4612 _cell_length_b 26.0528 _cell_length_c 14.4525 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.826512290 0.615114220 0.563010290 C2 C 0.840663920 0.591245080 0.467042740 C3 C 0.864140370 0.537547550 0.475562120 C4 C 0.879773310 0.508797600 0.398085690 C5 C 0.872782610 0.532107030 0.308940540 C6 C 0.849179570 0.586131020 0.299828330 C7 C 0.833369120 0.614732060 0.383574130 C8 C 0.844416630 0.569314910 0.627231430 C9 C 0.866432290 0.524118030 0.573650550 C10 C 0.884893410 0.478775390 0.617368040 C11 C 0.882278050 0.476371290 0.716037890 C12 C 0.860173050 0.521704550 0.770420980 C13 C 0.841274660 0.568533540 0.721044880 C14 C 0.890506640 0.660878760 0.581859060 C15 C 0.836725220 0.706093920 0.603184520 C16 C 0.880224730 0.751411470 0.622298410 C17 C 0.978866580 0.753768110 0.621068860 C18 C 1.033450360 0.708415290 0.599670240 C19 C 0.984299530 0.661616790 0.580019340 C20 C 0.730450100 0.639019870 0.575885060 C21 C 0.738716860 0.692709550 0.599523150 C22 C 0.661119390 0.721491460 0.614110490 C23 C 0.572099880 0.698225510 0.605850400 C24 C 0.563242090 0.644209580 0.582083440 C25 C 0.647106540 0.615570260 0.567427530 C26 C 0.476696100 0.622056290 0.574247440 C27 C 0.392471770 0.649934950 0.588565970 C28 C 0.491285180 0.725526200 0.619833890 C29 C 1.128947640 0.711113800 0.598672230 C30 C 1.179075230 0.757334190 0.618035520 C31 C 1.026488650 0.798600520 0.639892060 C32 C 0.842598870 0.608329670 0.213164660 C33 C 0.858090060 0.580490950 0.129055840 C34 C 0.887889080 0.504844260 0.228240180 C35 C 0.857818630 0.518957520 0.865947150 C36 C 0.876427180 0.472707110 0.916296660 C37 C 0.900373440 0.431509360 0.763875300 H1 H 0.897509040 0.468393780 0.402611620 H2 H 0.815690520 0.655067330 0.378119420 H3 H 0.901610360 0.444281140 0.578717250 H4 H 0.824664180 0.602730380 0.760453710 H5 H 0.841420210 0.785919310 0.638517000 H6 H 1.023859720 0.627406970 0.563906920 H7 H 0.665454350 0.761890050 0.631940550 H8 H 0.641843130 0.575237740 0.549660820 H9 H 0.991413590 0.834183310 0.656510240 H10 H 1.170220410 0.677581710 0.582836610 H11 H 0.469335690 0.581884770 0.556588060 H12 H 0.491401250 0.765916700 0.637750340 H13 H 0.349631860 0.722943590 0.621943990 H14 H 1.153634950 0.832711860 0.652113420 H15 H 0.910773510 0.397332650 0.891201060 H16 H 0.917439430 0.395939130 0.728958570 H17 H 0.841442340 0.552473080 0.907073190 H18 H 0.892026950 0.507498570 0.086551070 H19 H 0.905775810 0.464451650 0.228546100 H20 H 0.825071150 0.648506940 0.205613650 N1 N 1.119325610 0.799708060 0.638246620 N2 N 0.408464360 0.702653390 0.611590520 N3 N 0.880847060 0.527760720 0.145297460 N4 N 0.897411540 0.430355130 0.856732810 O1 O 0.312805890 0.634555910 0.583574910 O2 O 1.262637600 0.764241520 0.619158310 O3 O 0.854246110 0.595912040 0.049304360 O4 O 0.876387090 0.465761150 0.999902800 #END data_SH1_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 13.3794 _cell_length_b 12.1 _cell_length_c 22.648 _cell_angle_alpha 90.0 _cell_angle_beta 81.742 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169582160 0.932444310 0.278992270 C2 C 0.181343020 0.806457710 0.280828290 C3 C 0.087699010 0.755769670 0.307193230 C4 C 0.081467290 0.643549100 0.313185650 C5 C 0.167848410 0.576933540 0.293285680 C6 C 0.262350840 0.627369050 0.266704320 C7 C 0.264979170 0.745927480 0.261397630 C8 C 0.059231180 0.948279350 0.307123910 C9 C 0.012923810 0.842610900 0.323291320 C10 C -0.085696930 0.837688320 0.349171530 C11 C -0.142492010 0.937354190 0.360087060 C12 C -0.096387650 1.044005670 0.343934920 C13 C 0.007728500 1.044706320 0.316794210 C14 C 0.244742500 0.994370410 0.312116980 C15 C 0.304726130 1.069846450 0.272185000 C16 C 0.376733510 1.133584840 0.292646280 C17 C 0.392234530 1.125128950 0.353560320 C18 C 0.332142770 1.049351850 0.394011250 C19 C 0.257271530 0.984036800 0.370253470 C20 C 0.193025780 0.980649170 0.215889330 C21 C 0.273060850 1.061441690 0.213260850 C22 C 0.305947870 1.114794530 0.160916040 C23 C 0.260837230 1.090230510 0.109001690 C24 C 0.180248600 1.009015440 0.111310620 C25 C 0.148329160 0.955127630 0.167528020 C26 C 0.137084140 0.985831470 0.060769860 C27 C 0.167844340 1.038595930 0.004437960 C28 C 0.291162540 1.141698080 0.054870680 C29 C 0.347759520 1.041808380 0.452924040 C30 C 0.421903480 1.106114540 0.477370910 C31 C 0.464020260 1.187645110 0.376654190 C32 C 0.345562250 0.562094730 0.247584510 C33 C 0.344393420 0.444004330 0.252496040 C34 C 0.165810680 0.463016750 0.298259610 C35 C -0.152070140 1.140031880 0.354696900 C36 C -0.255747030 1.140981880 0.381660820 C37 C -0.242520070 0.937237140 0.386147480 H1 H 0.012014990 0.603455370 0.332837490 H2 H 0.334813960 0.784982760 0.241681450 H3 H -0.122238810 0.759367670 0.361731470 H4 H 0.043371630 1.123483160 0.304452560 H5 H 0.422788580 1.190908540 0.263561520 H6 H 0.211751890 0.927065900 0.399763340 H7 H 0.365939890 1.175816990 0.157767510 H8 H 0.088314430 0.894332260 0.170092010 H9 H 0.512107930 1.246159970 0.349731000 H10 H 0.303438130 0.985676980 0.483401310 H11 H 0.077057230 0.925524560 0.062006840 H12 H 0.350631950 1.203215850 0.049102560 H13 H 0.270088460 1.155050660 -0.032721430 H14 H 0.529730540 1.224105340 0.450679980 H15 H -0.367361800 1.031401800 0.415005400 H16 H -0.282844200 0.861595240 0.399595860 H17 H -0.118476670 1.219834820 0.342846830 H18 H 0.246047350 0.319010030 0.282982120 H19 H 0.098635310 0.418559010 0.317487230 H20 H 0.416257100 0.598800530 0.227737460 N1 N 0.476972190 1.177999720 0.434144660 N2 N 0.247394510 1.116960760 0.006746950 N3 N 0.248221040 0.402397570 0.279164400 N4 N -0.294132040 1.032261430 0.395887340 O1 O 0.135491810 1.024890030 -0.042810080 O2 O 0.442271430 1.106417960 0.528261130 O3 O 0.412660550 0.378386620 0.237276680 O4 O -0.312015180 1.219990400 0.393243440 #END data_SH1_01297 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.2645 _cell_length_b 13.1961 _cell_length_c 24.0002 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.497104660 0.276703490 0.703677130 C2 C 0.557154730 0.272266280 0.738989880 C3 C 0.599185500 0.353715290 0.723764990 C4 C 0.655712040 0.363896200 0.750217190 C5 C 0.672907710 0.293719490 0.792863990 C6 C 0.630844160 0.211556690 0.808411340 C7 C 0.571840110 0.204150850 0.779286330 C8 C 0.509335850 0.369375830 0.666664710 C9 C 0.569902780 0.413182820 0.679480520 C10 C 0.590247190 0.496840490 0.651218200 C11 C 0.551367960 0.540534140 0.609076680 C12 C 0.490353050 0.496855530 0.595951600 C13 C 0.471098260 0.408729190 0.626918530 C14 C 0.484964840 0.179351570 0.670469220 C15 C 0.424373400 0.137337880 0.684905150 C16 C 0.404103430 0.050131880 0.660048870 C17 C 0.443078050 0.000978260 0.619838860 C18 C 0.504116580 0.042826730 0.605098250 C19 C 0.523296210 0.134836870 0.632479130 C20 C 0.436966370 0.285813840 0.738599680 C21 C 0.394983130 0.202526290 0.726625340 C22 C 0.338399050 0.195861630 0.753318810 C23 C 0.321103220 0.271511150 0.793001350 C24 C 0.363116060 0.355556080 0.805265820 C25 C 0.422177280 0.359113420 0.776013290 C26 C 0.345911420 0.428408830 0.843776130 C27 C 0.287347410 0.426140730 0.873299880 C28 C 0.264444180 0.268520000 0.821241220 C29 C 0.541493090 -0.005374220 0.566099820 C30 C 0.523211550 -0.096984250 0.538421250 C31 C 0.424922760 -0.087410580 0.593387330 C32 C 0.647957490 0.143999380 0.849766520 C33 C 0.706467260 0.150148050 0.879207720 C34 C 0.729514310 0.300421610 0.820993170 C35 C 0.453065160 0.539770080 0.555065290 C36 C 0.471426450 0.627451500 0.523811890 C37 C 0.569596300 0.625171940 0.579180230 H1 H 0.688119230 0.424412950 0.739555910 H2 H 0.539873050 0.143358790 0.790327800 H3 H 0.635541300 0.531188290 0.660054190 H4 H 0.425743340 0.375120760 0.617697140 H5 H 0.358793340 0.017027910 0.670163590 H6 H 0.568671520 0.167146550 0.622015130 H7 H 0.306025820 0.134065100 0.745069960 H8 H 0.454103960 0.421246910 0.784620900 H9 H 0.380248890 -0.123828650 0.601819480 H10 H 0.587000150 0.025145630 0.554828490 H11 H 0.376835990 0.491269970 0.853210060 H12 H 0.230328540 0.208685690 0.814700450 H13 H 0.207801650 0.337915570 0.878860300 H14 H 0.448868330 -0.196751170 0.536552950 H15 H 0.545795360 0.726678020 0.518066690 H16 H 0.614259570 0.662598470 0.586203270 H17 H 0.407574680 0.507852290 0.544973490 H18 H 0.786033280 0.238823600 0.881323360 H19 H 0.763661480 0.359203310 0.812115000 H20 H 0.616994930 0.082581450 0.861656910 N1 N 0.462541280 -0.132026390 0.555720210 N2 N 0.249396170 0.340712290 0.858363980 N3 N 0.744473660 0.233340030 0.860936100 N4 N 0.532063080 0.664686740 0.539765120 O1 O 0.267271000 0.485781340 0.907943650 O2 O 0.552079940 -0.145897840 0.503574880 O3 O 0.726461490 0.095253180 0.916182710 O4 O 0.442648480 0.671602750 0.487040410 #END data_SH1_01298 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4892 _cell_length_b 22.2206 _cell_length_c 24.1323 _cell_angle_alpha 90.0 _cell_angle_beta 106.0194 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215162140 1.111917090 0.350391290 C2 C 0.308870600 1.140538780 0.345421180 C3 C 0.296066520 1.204441190 0.335063580 C4 C 0.370955470 1.238833190 0.329212430 C5 C 0.461652560 1.211280090 0.333384420 C6 C 0.475074620 1.146990150 0.343805510 C7 C 0.393929150 1.112761370 0.349657040 C8 C 0.147488240 1.166296860 0.341764480 C9 C 0.197248720 1.220214540 0.332828270 C10 C 0.150043500 1.274094960 0.324217490 C11 C 0.051532370 1.276742500 0.324117500 C12 C 0.000983230 1.222660800 0.333082430 C13 C 0.053943720 1.167023820 0.341953470 C14 C 0.178425540 1.061434930 0.306503550 C15 C 0.169197830 1.005999910 0.335808710 C16 C 0.137426440 0.955066830 0.304689690 C17 C 0.113475320 0.956997020 0.243215940 C18 C 0.122576820 1.012631150 0.213424850 C19 C 0.156375110 1.065027740 0.248187850 C20 C 0.225890180 1.079395210 0.407883630 C21 C 0.198265420 1.016996950 0.397887380 C22 C 0.202411890 0.979649430 0.443471300 C23 C 0.234137780 1.002630180 0.500862580 C24 C 0.262053220 1.065381940 0.511255390 C25 C 0.256375700 1.102860420 0.461766270 C26 C 0.292686700 1.087178950 0.567009990 C27 C 0.298819910 1.050572980 0.616791670 C28 C 0.239758780 0.966862150 0.548579090 C29 C 0.099182190 1.014012120 0.153872890 C30 C 0.065443310 0.962338040 0.118555800 C31 C 0.080962600 0.906827150 0.209580230 C32 C 0.563207190 1.120754430 0.347765330 C33 C 0.644774380 1.154076800 0.342056850 C34 C 0.539870330 1.243909350 0.327801440 C35 C -0.094420850 1.225723020 0.332909610 C36 C -0.148305520 1.280669250 0.324152350 C37 C 0.000260310 1.330041780 0.315614350 H1 H 0.363198620 1.286919620 0.321411460 H2 H 0.402607970 1.064758160 0.357446220 H3 H 0.185787030 1.315239950 0.317406760 H4 H 0.017420220 1.126231330 0.348707610 H5 H 0.129870600 0.912865750 0.325663490 H6 H 0.163622110 1.106916200 0.226717950 H7 H 0.182061780 0.932608520 0.437120520 H8 H 0.276896300 1.149779950 0.468687420 H9 H 0.072020490 0.863546090 0.228140360 H10 H 0.105692790 1.055189300 0.131277730 H11 H 0.313627980 1.133810570 0.575219140 H12 H 0.220396010 0.919630260 0.544849260 H13 H 0.273781000 0.963152810 0.636785270 H14 H 0.035194040 0.872973870 0.127528050 H15 H -0.129359120 1.370449110 0.309469850 H16 H 0.032193680 1.372460080 0.308602110 H17 H -0.132709260 1.185737600 0.339540560 H18 H 0.681260100 1.241058700 0.327772830 H19 H 0.536319720 1.291991530 0.319987920 H20 H 0.573961450 1.072943990 0.355514530 N1 N 0.058948110 0.909942410 0.151824560 N2 N 0.269877060 0.989677620 0.602085420 N3 N 0.624354030 1.216810850 0.331916670 N4 N -0.092356360 1.331213680 0.315740600 O1 O 0.324620310 1.064774230 0.667660020 O2 O 0.042817060 0.958229740 0.066035160 O3 O 0.725476980 1.135893580 0.344736330 O4 O -0.232171840 1.288756130 0.323117400 #END data_SH1_01299 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.7791 _cell_length_b 13.5966 _cell_length_c 23.3433 _cell_angle_alpha 135.7404 _cell_angle_beta 46.1944 _cell_angle_gamma 121.4825 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771169820 0.377540450 0.653259300 C2 C 0.878327510 0.504102860 0.675770940 C3 C 0.871887050 0.603697740 0.673125800 C4 C 0.958927670 0.724694460 0.691182730 C5 C 1.055983240 0.751943060 0.712604160 C6 C 1.063055020 0.652190670 0.715397820 C7 C 0.969096780 0.526321920 0.695860290 C8 C 0.702863460 0.415500790 0.637476230 C9 C 0.764437840 0.549448660 0.649683100 C10 C 0.718714780 0.603418450 0.638778680 C11 C 0.610017300 0.526797490 0.615325820 C12 C 0.547551720 0.391916670 0.602929090 C13 C 0.599445830 0.339659180 0.615184010 C14 C 0.843910940 0.235892510 0.565526010 C15 C 0.780656130 0.142180900 0.593477330 C16 C 0.829751100 0.009776280 0.526069900 C17 C 0.943602380 -0.035196430 0.428141190 C18 C 1.007780340 0.058542590 0.399477320 C19 C 0.952207030 0.196954000 0.473234220 C20 C 0.659589030 0.354686010 0.734281250 C21 C 0.667792970 0.214923910 0.696812870 C22 C 0.577440290 0.172397250 0.757084530 C23 C 0.475210400 0.266714730 0.857020690 C24 C 0.466329660 0.407537920 0.895245970 C25 C 0.563902320 0.447214820 0.828753030 C26 C 0.366941800 0.498059850 0.992153620 C27 C 0.268981150 0.460465810 1.059417440 C28 C 0.381201480 0.229242520 0.921260200 C29 C 1.117984020 0.013937290 0.304440330 C30 C 1.174708740 -0.123383260 0.230045070 C31 C 0.997449220 -0.168013450 0.356954850 C32 C 1.157446460 0.679593550 0.736207060 C33 C 1.251768780 0.804246030 0.755834710 C34 C 1.146511750 0.872641220 0.731431620 C35 C 0.442331110 0.318573400 0.580226780 C36 C 0.389334730 0.368877820 0.567744650 C37 C 0.559724730 0.576413780 0.603447920 H1 H 0.956161120 0.801187000 0.689638830 H2 H 0.972882600 0.450734920 0.697631660 H3 H 0.763233380 0.703798580 0.647564400 H4 H 0.554110890 0.239243050 0.606211960 H5 H 0.784068900 -0.062624900 0.545208010 H6 H 0.998763610 0.268306220 0.453195150 H7 H 0.581435960 0.067978690 0.730738610 H8 H 0.558819470 0.551821710 0.855968970 H9 H 0.956037810 -0.244628450 0.371848840 H10 H 1.166484880 0.082876660 0.282348450 H11 H 0.359446590 0.603096680 1.021339370 H12 H 0.380333220 0.126517910 0.899053960 H13 H 0.217698870 0.291796610 1.061454080 H14 H 1.143407210 -0.304993120 0.213725670 H15 H 0.421175870 0.539240010 0.572818230 H16 H 0.600197010 0.675845340 0.611323300 H17 H 0.395135520 0.218094930 0.570842740 H18 H 1.302676820 0.984240810 0.765072230 H19 H 1.148397500 0.952593260 0.730891150 H20 H 1.163556140 0.606048440 0.738471650 N1 N 1.104623460 -0.207520450 0.265395230 N2 N 0.286135580 0.320123360 1.014912490 N3 N 1.236754540 0.895551160 0.751370170 N4 N 0.457358440 0.502109750 0.581398860 O1 O 0.177372090 0.531049150 1.145879780 O2 O 1.271048810 -0.173953280 0.144404570 O3 O 1.338899600 0.839408150 0.774932870 O4 O 0.297502930 0.313701290 0.547814620 #END data_SH1_01300 loop_ _symmetry_equiv_pos_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 13.2753 _cell_length_b 15.177 _cell_length_c 20.8159 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063282710 0.563080910 0.941417990 C2 C -0.032568920 0.573721360 0.901023230 C3 C -0.073296730 0.661375940 0.908687620 C4 C -0.159047390 0.685013240 0.876772660 C5 C -0.207976810 0.622701100 0.835935100 C6 C -0.167420150 0.534360370 0.827984490 C7 C -0.076907370 0.512740490 0.862658050 C8 C 0.072933550 0.654013390 0.972964980 C9 C -0.008690590 0.710543460 0.952736510 C10 C -0.014613880 0.794929970 0.975244680 C11 C 0.060171290 0.826761560 1.018743200 C12 C 0.142540250 0.770242710 1.039314450 C13 C 0.145356810 0.681889190 1.014218430 C14 C 0.056919620 0.487421160 0.990090940 C15 C 0.137244630 0.424949570 0.979189310 C16 C 0.145644430 0.352111400 1.017364880 C17 C 0.074740920 0.338209360 1.067942070 C18 C -0.006296440 0.400805930 1.079201840 C19 C -0.011847340 0.476465520 1.037641640 C20 C 0.155838920 0.537159670 0.901576490 C21 C 0.197814320 0.455404370 0.924987330 C22 C 0.281051730 0.420191760 0.896191160 C23 C 0.326111870 0.464589030 0.842976840 C24 C 0.284283410 0.546898540 0.819152130 C25 C 0.196544480 0.581242230 0.851164860 C26 C 0.328499790 0.589356400 0.767577880 C27 C 0.415817640 0.556194210 0.735107360 C28 C 0.410388260 0.431939820 0.812018280 C29 C -0.074560620 0.386720880 1.128319510 C30 C -0.070256960 0.311827380 1.170161070 C31 C 0.079669470 0.265674960 1.108031280 C32 C -0.215402770 0.474514960 0.788322970 C33 C -0.305529650 0.494821250 0.753436880 C34 C -0.294937260 0.643061170 0.802502250 C35 C 0.214578630 0.801726890 1.081453450 C36 C 0.213029130 0.889438090 1.106936050 C37 C 0.057882510 0.911554720 1.043025660 H1 H -0.191161770 0.750432380 0.881712730 H2 H -0.045571680 0.447167230 0.857311130 H3 H -0.075160560 0.838710460 0.960789850 H4 H 0.206229830 0.638795700 1.029029350 H5 H 0.205285140 0.304197000 1.010172350 H6 H -0.071786970 0.523849210 1.045317990 H7 H 0.314031630 0.358873190 0.912856110 H8 H 0.164320500 0.642562220 0.834061280 H9 H 0.137518990 0.215752110 1.103108230 H10 H -0.135149110 0.432908120 1.137109310 H11 H 0.297962820 0.650650400 0.749469010 H12 H 0.446478190 0.371074110 0.826549910 H13 H 0.512917820 0.450692760 0.739669670 H14 H 0.016123670 0.200944850 1.184367720 H15 H 0.126971480 1.001955710 1.101430550 H16 H -0.000711230 0.958102260 1.030294900 H17 H 0.276191770 0.760202730 1.097066240 H18 H -0.403052770 0.598615020 0.740111800 H19 H -0.330329890 0.707264440 0.805587890 H20 H -0.185842290 0.408597040 0.782068540 N1 N 0.011947260 0.254265260 1.155236210 N2 N 0.451201170 0.475090190 0.762063310 N3 N -0.339383260 0.583133290 0.764419760 N4 N 0.129246840 0.939753020 1.083875920 O1 O 0.461007440 0.587723270 0.689428490 O2 O -0.125933680 0.292647560 1.214759660 O3 O -0.354097130 0.447697510 0.717301090 O4 O 0.272066180 0.924201990 1.144152840 #END data_SH1_01301 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.3176 _cell_length_b 16.468 _cell_length_c 28.331 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.571589610 0.259617360 0.050662460 C2 C 0.571226550 0.318773150 0.092473880 C3 C 0.570371790 0.401651040 0.075754500 C4 C 0.569932470 0.464378270 0.107300330 C5 C 0.570328170 0.447520790 0.156738290 C6 C 0.571185790 0.364259180 0.173826460 C7 C 0.571615720 0.300362360 0.139151230 C8 C 0.570852570 0.317564420 0.008286710 C9 C 0.570138940 0.400911060 0.024203990 C10 C 0.569409810 0.462722820 -0.007943710 C11 C 0.569351960 0.444444550 -0.057211840 C12 C 0.570068220 0.360703360 -0.073493350 C13 C 0.570828230 0.297812970 -0.038206060 C14 C 0.623277090 0.202022090 0.050791110 C15 C 0.604229330 0.118539530 0.051278640 C16 C 0.643505120 0.056995410 0.051472080 C17 C 0.703301550 0.075687280 0.051183810 C18 C 0.722790140 0.159567660 0.050689610 C19 C 0.679695980 0.222164370 0.050507850 C20 C 0.520995130 0.200109490 0.051109970 C21 C 0.541598510 0.117368210 0.051475640 C22 C 0.503489470 0.054374720 0.051914230 C23 C 0.443364610 0.070820520 0.052014200 C24 C 0.422312020 0.153941280 0.051646830 C25 C 0.464218280 0.218130820 0.051183610 C26 C 0.363993430 0.169198050 0.051753520 C27 C 0.321649600 0.106127360 0.052216310 C28 C 0.402895500 0.009435220 0.052462150 C29 C 0.780802050 0.177004890 0.050409950 C30 C 0.824312810 0.115543010 0.050588660 C31 C 0.744906740 0.015839940 0.051351190 C32 C 0.571569550 0.348602680 0.221780450 C33 C 0.571154810 0.411378200 0.256812460 C34 C 0.569920480 0.508623870 0.190221980 C35 C 0.570000570 0.343668020 -0.121289410 C36 C 0.569251260 0.405427720 -0.156922420 C37 C 0.568630240 0.504575850 -0.091281310 H1 H 0.569290300 0.527160130 0.095650270 H2 H 0.572252250 0.237894770 0.151243900 H3 H 0.568863660 0.525830950 0.003097550 H4 H 0.571371300 0.235005490 -0.049690890 H5 H 0.630310800 -0.006207650 0.051839750 H6 H 0.693429810 0.285071240 0.050144290 H7 H 0.517862660 -0.008311930 0.052195130 H8 H 0.449308280 0.280499750 0.050899840 H9 H 0.734260760 -0.048212000 0.051710950 H10 H 0.795759990 0.239229240 0.050038370 H11 H 0.347873470 0.230839590 0.051483580 H12 H 0.414738070 -0.054195400 0.052759680 H13 H 0.317259020 -0.018667970 0.052887570 H14 H 0.831040310 -0.009044560 0.051198700 H15 H 0.568065190 0.530054210 -0.162099750 H16 H 0.568073160 0.568550070 -0.082334270 H17 H 0.570530280 0.281551230 -0.133780640 H18 H 0.570008050 0.536137570 0.260784250 H19 H 0.569278440 0.572331800 0.180657770 H20 H 0.572205610 0.286854130 0.234871080 N1 N 0.800860710 0.035180950 0.051069530 N2 N 0.346599370 0.026672620 0.052553090 N3 N 0.570312240 0.491000600 0.236506500 N4 N 0.568587680 0.485622370 -0.137388800 O1 O 0.269428330 0.112270800 0.052352500 O2 O 0.876399220 0.123640700 0.050387760 O3 O 0.571424340 0.404874600 0.299774940 O4 O 0.569124720 0.397690850 -0.199812880 #END data_SH1_01302 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 26.7021 _cell_length_b 12.321 _cell_length_c 13.3383 _cell_angle_alpha 90.0 _cell_angle_beta 73.6426 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775784540 0.822884090 0.319716900 C2 C 0.810510300 0.781387540 0.214681560 C3 C 0.784463470 0.695329600 0.175412860 C4 C 0.808599350 0.646579560 0.082365580 C5 C 0.859571740 0.681141910 0.024399530 C6 C 0.886027320 0.767709400 0.063430450 C7 C 0.858918210 0.816433510 0.161848500 C8 C 0.727132170 0.751333040 0.336228950 C9 C 0.733406880 0.676930950 0.249836710 C10 C 0.694458860 0.605452170 0.248743240 C11 C 0.647668470 0.604799270 0.333276070 C12 C 0.641077660 0.679445750 0.420491710 C13 C 0.683265740 0.753120060 0.417915200 C14 C 0.801580550 0.814174720 0.408619890 C15 C 0.804189600 0.919712920 0.454098590 C16 C 0.825853190 0.930471990 0.534931610 C17 C 0.845822580 0.837011290 0.574027500 C18 C 0.843327490 0.730528790 0.528647350 C19 C 0.820133530 0.723544350 0.443632570 C20 C 0.763924270 0.944654740 0.319314090 C21 C 0.781133090 0.999611210 0.399411140 C22 C 0.774310680 1.109093050 0.412673050 C23 C 0.750144320 1.168623630 0.347043760 C24 C 0.732724140 1.113860750 0.266266220 C25 C 0.740807380 0.998432680 0.255489270 C26 C 0.709370310 1.172284440 0.203118990 C27 C 0.700999490 1.287170730 0.212666040 C28 C 0.742272200 1.279505350 0.356995280 C29 C 0.862778050 0.640536910 0.567102260 C30 C 0.885998950 0.645889940 0.651632850 C31 C 0.868142250 0.843179230 0.655673910 C32 C 0.935392750 0.800556510 0.006679920 C33 C 0.962984910 0.753041350 -0.091391300 C34 C 0.885818250 0.634666050 -0.070178760 C35 C 0.595603890 0.678147210 0.501962840 C36 C 0.553202540 0.605432090 0.505898760 C37 C 0.607005990 0.534226560 0.336218490 H1 H 0.789875710 0.581764390 0.051164520 H2 H 0.878043330 0.881115940 0.192171430 H3 H 0.698206640 0.548743240 0.184776470 H4 H 0.679044290 0.809372620 0.482289710 H5 H 0.828284860 1.008831740 0.570447330 H6 H 0.817940110 0.644797290 0.408810680 H7 H 0.786890720 1.152284030 0.472259380 H8 H 0.728059240 0.956224940 0.195672930 H9 H 0.871611330 0.919162540 0.694091160 H10 H 0.861109190 0.560914660 0.533887540 H11 H 0.696264670 1.132311380 0.142763530 H12 H 0.754028450 1.326802460 0.415036080 H13 H 0.713833420 1.414659350 0.301993210 H14 H 0.902899820 0.759185450 0.750705870 H15 H 0.533842980 0.483417090 0.418250730 H16 H 0.608579900 0.475897960 0.274597650 H17 H 0.590304370 0.733363880 0.567250440 H18 H 0.952685910 0.634292720 -0.192250920 H19 H 0.869057850 0.569732930 -0.105075500 H20 H 0.955426420 0.864914040 0.035025900 N1 N 0.886611900 0.753915080 0.690878490 N2 N 0.719438640 1.333450510 0.294161510 N3 N 0.933750970 0.668792720 -0.123039310 N4 N 0.563426050 0.535403260 0.416732910 O1 O 0.680959480 1.346834370 0.161735600 O2 O 0.904348810 0.572481160 0.691791200 O3 O 1.006351770 0.775224910 -0.147977110 O4 O 0.511536040 0.596985540 0.573252830 #END data_SH1_01303 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.0177 _cell_length_b 18.8534 _cell_length_c 23.2673 _cell_angle_alpha 90.0 _cell_angle_beta 42.9837 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865692640 0.250028660 0.134311590 C2 C 0.951510770 0.309121260 0.073528350 C3 C 1.028105930 0.286227780 -0.012765280 C4 C 1.111698740 0.330934970 -0.077411040 C5 C 1.122811890 0.400201870 -0.059164240 C6 C 1.046027920 0.423611350 0.027533280 C7 C 0.959396300 0.374506470 0.093345940 C8 C 0.901465730 0.190952630 0.073513510 C9 C 0.997457010 0.213871010 -0.012774620 C10 C 1.043177520 0.169178310 -0.077430740 C11 C 0.995592020 0.099903790 -0.059197900 C12 C 0.898979610 0.076471190 0.027494350 C13 C 0.853963620 0.125560180 0.093317740 C14 C 0.870361110 0.227436190 0.195093950 C15 C 0.758695820 0.236220140 0.281387930 C16 C 0.743577550 0.219137390 0.346030690 C17 C 0.838568510 0.192625450 0.327777880 C18 C 0.951205250 0.183640380 0.241079390 C19 C 0.962619050 0.202412930 0.175270550 C20 C 0.739430460 0.272624390 0.195110900 C21 C 0.678523230 0.263892930 0.281398500 C22 C 0.564344790 0.281004280 0.346056590 C23 C 0.505829520 0.307493790 0.327827640 C24 C 0.566568340 0.316420480 0.241137470 C25 C 0.686784870 0.297616650 0.175310770 C26 C 0.509084770 0.342125900 0.224177680 C27 C 0.389493820 0.361123670 0.288834560 C28 C 0.390370930 0.325655310 0.390771050 C29 C 1.042627670 0.157917710 0.224094600 C30 C 1.032932910 0.138961820 0.288733480 C31 C 0.828162080 0.174491810 0.390703960 C32 C 1.057539190 0.490801040 0.044511000 C33 C 1.143213970 0.540397620 -0.020132130 C34 C 1.205846290 0.447614440 -0.122094490 C35 C 0.853535050 0.009273500 0.044458920 C36 C 0.897175640 -0.040309280 -0.020195780 C37 C 1.038449840 0.052502000 -0.122138380 H1 H 1.170310470 0.315017320 -0.142765080 H2 H 0.901362310 0.391049600 0.158380320 H3 H 1.115272570 0.185113230 -0.142781360 H4 H 0.781926750 0.109004020 0.158349590 H5 H 0.660585000 0.225249050 0.411385840 H6 H 1.045983050 0.196070210 0.110233300 H7 H 0.516641750 0.274935440 0.411406210 H8 H 0.733474130 0.303915410 0.110280560 H9 H 0.747487630 0.179475100 0.456989290 H10 H 1.126813500 0.151026280 0.159789290 H11 H 0.553488900 0.348971400 0.159879330 H12 H 0.338489340 0.320714270 0.457051950 H13 H 0.252933850 0.363637910 0.418296310 H14 H 0.910589740 0.136526730 0.418193120 H15 H 1.023933750 -0.046717830 -0.149657400 H16 H 1.110241570 0.065500610 -0.188419600 H17 H 0.781631190 -0.008689430 0.108758500 H18 H 1.275410740 0.546831730 -0.149593740 H19 H 1.266629990 0.434631060 -0.188378490 H20 H 1.000834240 0.508749070 0.108813960 N1 N 0.918990400 0.149671930 0.371703330 N2 N 0.337516590 0.350459380 0.371794170 N3 N 1.214338910 0.512448570 -0.103100130 N4 N 0.991986010 -0.012338680 -0.103156980 O1 O 0.330127310 0.384177610 0.281452380 O2 O 1.107087300 0.115915880 0.281329930 O3 O 1.161354860 0.600647160 -0.012732090 O4 O 0.864262050 -0.100560100 -0.012810530 #END data_SH1_01304 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.9356 _cell_length_b 12.3582 _cell_length_c 17.8822 _cell_angle_alpha 90.0 _cell_angle_beta 57.5441 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.090775910 0.872856620 0.410349200 C2 C 0.094381180 0.802725600 0.335230590 C3 C 0.125439240 0.732642610 0.300317920 C4 C 0.133681250 0.663068670 0.232605590 C5 C 0.111466810 0.660113410 0.196696890 C6 C 0.080163470 0.730408630 0.231501510 C7 C 0.072643420 0.802222630 0.302855930 C8 C 0.123090390 0.835338280 0.414598150 C9 C 0.143017500 0.752607050 0.348921080 C10 C 0.172977330 0.707698530 0.341263510 C11 C 0.184416880 0.742963330 0.398427670 C12 C 0.164495410 0.826195030 0.464684930 C13 C 0.133124370 0.870930970 0.470061230 C14 C 0.091126990 0.994620710 0.393328520 C15 C 0.058523920 1.044669050 0.463941160 C16 C 0.053275020 1.153309540 0.461928030 C17 C 0.080143420 1.216829030 0.389809260 C18 C 0.113026340 1.167014480 0.318508180 C19 C 0.117254500 1.052279850 0.323741880 C20 C 0.054498370 0.858728020 0.498235940 C21 C 0.036094280 0.961456680 0.528178110 C22 C 0.003130710 0.967283680 0.605534010 C23 C -0.012952490 0.871472570 0.656403670 C24 C 0.005411410 0.767795860 0.626684930 C25 C 0.040086180 0.765996700 0.544749580 C26 C -0.010406310 0.675490770 0.676447670 C27 C -0.044889620 0.675685390 0.758135590 C28 C -0.046252410 0.872662080 0.735155180 C29 C 0.138878020 1.229271380 0.248973140 C30 C 0.135147180 1.343536290 0.242615860 C31 C 0.076245030 1.327069620 0.384400670 C32 C 0.058830130 0.726910660 0.196240390 C33 C 0.065885950 0.656000040 0.125233320 C34 C 0.118546650 0.591320490 0.128157170 C35 C 0.175803980 0.859757630 0.519721360 C36 C 0.206950060 0.816194780 0.515355620 C37 C 0.214527960 0.700322280 0.393589160 H1 H 0.156857990 0.609600240 0.205209540 H2 H 0.049408030 0.855229630 0.329651770 H3 H 0.188414420 0.645433050 0.292479740 H4 H 0.117932820 0.933087860 0.519074190 H5 H 0.029023140 1.192849470 0.514141630 H6 H 0.141603130 1.013732730 0.271159200 H7 H -0.011248290 1.043449530 0.629472690 H8 H 0.054179640 0.689398890 0.521556260 H9 H 0.052629280 1.370809780 0.434555670 H10 H 0.163448960 1.192993090 0.195575630 H11 H 0.003033030 0.597921840 0.654922390 H12 H -0.061817190 0.946276990 0.762236540 H13 H -0.085147260 0.782900730 0.839253180 H14 H 0.098880260 1.465533430 0.312354760 H15 H 0.246760390 0.703349230 0.444201650 H16 H 0.230955000 0.638051750 0.346226440 H17 H 0.161169940 0.921651850 0.569255510 H18 H 0.102576270 0.539607130 0.045454380 H19 H 0.141285210 0.536217700 0.098249070 H20 H 0.035469990 0.778884230 0.221664040 N1 N 0.101961580 1.384831030 0.315781560 N2 N -0.060743490 0.781282650 0.781649290 N3 N 0.097188960 0.590254970 0.095657310 N4 N 0.224667920 0.735019030 0.448218580 O1 O -0.061386020 0.599845600 0.807313210 O2 O 0.156010140 1.406281680 0.184817060 O3 O 0.049066990 0.645931630 0.089059510 O4 O 0.219403020 0.839365130 0.560135110 #END data_SH1_01305 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.7716 _cell_length_b 19.8107 _cell_length_c 14.5815 _cell_angle_alpha 90.0 _cell_angle_beta 116.6852 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238172350 0.621579730 0.708612430 C2 C 0.196259380 0.671931860 0.626389350 C3 C 0.209454720 0.669582600 0.538898210 C4 C 0.177230200 0.710596890 0.456420240 C5 C 0.130584490 0.755650390 0.457285410 C6 C 0.117047920 0.758290580 0.545072580 C7 C 0.152295850 0.714046550 0.630018880 C8 C 0.276707180 0.590232620 0.658731290 C9 C 0.258712550 0.619552310 0.558699100 C10 C 0.287347240 0.598749470 0.500685920 C11 C 0.335011960 0.548000670 0.539463270 C12 C 0.353368140 0.518262970 0.640075730 C13 C 0.321775780 0.541930350 0.698157310 C14 C 0.278974860 0.654706830 0.812679660 C15 C 0.266179800 0.624715200 0.891687840 C16 C 0.297560380 0.646872540 0.990691010 C17 C 0.342938850 0.699687020 1.015453050 C18 C 0.356065940 0.730109060 0.936337200 C19 C 0.321735040 0.704965280 0.833233460 C20 C 0.200731170 0.569453040 0.736639850 C21 C 0.218266780 0.572512990 0.845125530 C22 C 0.190445820 0.530172080 0.886599460 C23 C 0.144073180 0.483043300 0.822206770 C24 C 0.126186680 0.479673750 0.712952800 C25 C 0.156895130 0.525363980 0.673043510 C26 C 0.081216130 0.433848720 0.651271250 C27 C 0.050145030 0.387989010 0.689590560 C28 C 0.114401410 0.439025950 0.860070280 C29 C 0.400108480 0.781225630 0.961142590 C30 C 0.434730090 0.806911930 1.063291320 C31 C 0.376075880 0.724056770 1.114338850 C32 C 0.071784040 0.802113130 0.545131480 C33 C 0.036235150 0.846517850 0.461323150 C34 C 0.096569170 0.798275760 0.375935250 C35 C 0.399581580 0.469142630 0.676903350 C36 C 0.431543230 0.444953210 0.620227810 C37 C 0.365538690 0.525057270 0.484056270 H1 H 0.186256780 0.709800660 0.389770690 H2 H 0.142832410 0.715319820 0.696146890 H3 H 0.274686760 0.619970080 0.425314950 H4 H 0.334851190 0.520332010 0.773353130 H5 H 0.288809940 0.625186960 1.051443170 H6 H 0.330900680 0.727052600 0.773224080 H7 H 0.202784770 0.531463840 0.967845490 H8 H 0.144157990 0.523566600 0.591745530 H9 H 0.369298450 0.704338600 1.177992110 H10 H 0.410233120 0.804205940 0.902836800 H11 H 0.067562270 0.430929380 0.569861250 H12 H 0.124819690 0.438060120 0.940438430 H13 H 0.049436410 0.363167570 0.826100690 H14 H 0.442552060 0.791331970 1.208077020 H15 H 0.432323670 0.460753450 0.481324490 H16 H 0.354854610 0.544400810 0.408482450 H17 H 0.413593360 0.446683470 0.751687350 H18 H 0.028271810 0.871196020 0.318902330 H19 H 0.103572050 0.799652720 0.307471350 H20 H 0.061344660 0.804473920 0.610081140 N1 N 0.418501120 0.773789310 1.135436800 N2 N 0.070935960 0.395217130 0.797714570 N3 N 0.052963480 0.840151450 0.378828510 N4 N 0.410203080 0.477250780 0.522429390 O1 O 0.010035010 0.345680350 0.642783690 O2 O 0.474424700 0.851534730 1.094030440 O3 O -0.004571760 0.887031840 0.452872710 O4 O 0.472764730 0.402139040 0.644748730 #END data_SH1_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 _cell_length_a 19.2118 _cell_length_b 21.353 _cell_length_c 13.0271 _cell_angle_alpha 90.0 _cell_angle_beta 81.7116 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.266125280 0.679315850 0.823738380 C2 C 0.230701850 0.657673690 0.731618820 C3 C 0.257056410 0.693239350 0.639856870 C4 C 0.232396720 0.681485200 0.548513170 C5 C 0.180570660 0.633975340 0.544377880 C6 C 0.153802210 0.597988300 0.636419280 C7 C 0.181491340 0.612180880 0.730722230 C8 C 0.315515720 0.731034540 0.774780540 C9 C 0.308994150 0.738157770 0.666284230 C10 C 0.348508170 0.781901000 0.607593510 C11 C 0.396136070 0.820391850 0.654061150 C12 C 0.402979540 0.813488100 0.763214430 C13 C 0.360168280 0.766729860 0.821654870 C14 C 0.213726900 0.702058940 0.916263230 C15 C 0.221396030 0.666038710 1.007851750 C16 C 0.179598630 0.678623210 1.099497470 C17 C 0.128466540 0.727457570 1.104121210 C18 C 0.120452600 0.763909270 1.012256280 C19 C 0.165760040 0.748795150 0.917616730 C20 C 0.304551060 0.626480500 0.872282140 C21 C 0.277009050 0.619757800 0.980919930 C22 C 0.303923530 0.575156880 1.039291180 C23 C 0.359264110 0.535365150 0.992346180 C24 C 0.387249230 0.541859250 0.883050210 C25 C 0.357095070 0.589569200 0.824964820 C26 C 0.440843820 0.503074050 0.838346680 C27 C 0.471507830 0.455334800 0.894889110 C28 C 0.388447440 0.489447270 1.047714030 C29 C 0.070772570 0.811105420 1.017580220 C30 C 0.025216460 0.826821360 1.111044060 C31 C 0.084794850 0.742208770 1.194789290 C32 C 0.103605550 0.552084840 0.631572130 C33 C 0.075425410 0.537298990 0.538447340 C34 C 0.153762930 0.620120710 0.454038210 C35 C 0.449268580 0.851001270 0.807450320 C36 C 0.492297810 0.897777630 0.750546800 C37 C 0.437396650 0.865392470 0.598351110 H1 H 0.251335810 0.707539070 0.478498800 H2 H 0.162145750 0.585815640 0.800135870 H3 H 0.344591340 0.788178270 0.525942860 H4 H 0.364565530 0.760917950 0.903163110 H5 H 0.184310930 0.652251120 1.169391120 H6 H 0.160530360 0.775481310 0.848320590 H7 H 0.284157440 0.569156020 1.121038130 H8 H 0.377309790 0.595097540 0.743359420 H9 H 0.087149220 0.717487070 1.266857160 H10 H 0.064385310 0.838516790 0.949661070 H11 H 0.462048080 0.507516640 0.757063730 H12 H 0.370824630 0.481336120 1.129447050 H13 H 0.461521310 0.419152770 1.042690530 H14 H 0.005384030 0.798878040 1.263639620 H15 H 0.511775480 0.933795490 0.602675140 H16 H 0.435686110 0.873726000 0.516695440 H17 H 0.454762410 0.846242820 0.888622320 H18 H 0.085687170 0.565343720 0.385882630 H19 H 0.170703820 0.644582840 0.381872410 H20 H 0.083333710 0.525029210 0.699624200 N1 N 0.037156660 0.788395640 1.196896170 N2 N 0.440461620 0.452668920 1.001547860 N3 N 0.105028400 0.575179200 0.452390920 N4 N 0.481762870 0.900943100 0.644065710 O1 O 0.518660900 0.418618150 0.863882760 O2 O -0.020241060 0.867191440 1.124891240 O3 O 0.031317790 0.498071370 0.525021600 O4 O 0.534695330 0.933351510 0.781130920 #END data_SH1_01307 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.4227 _cell_length_b 14.3719 _cell_length_c 15.2231 _cell_angle_alpha 106.7621 _cell_angle_beta 129.7039 _cell_angle_gamma 78.1327 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118138990 0.374736380 0.280148000 C2 C -0.001364770 0.397376990 0.207352670 C3 C -0.045929890 0.395299650 0.088711580 C4 C -0.151778160 0.413573810 0.008694890 C5 C -0.217827770 0.434676920 0.043014480 C6 C -0.173532520 0.436890660 0.162268050 C7 C -0.061566170 0.417125370 0.243211490 C8 C 0.137049270 0.359513410 0.190409680 C9 C 0.038824090 0.372108180 0.078334530 C10 C 0.037694410 0.361724440 -0.014503040 C11 C 0.133927940 0.338408810 -0.000051490 C12 C 0.233089670 0.325625670 0.112490590 C13 C 0.230033690 0.337358430 0.207521890 C14 C 0.184499210 0.455506980 0.387262840 C15 C 0.249620230 0.417497650 0.492601850 C16 C 0.315247360 0.477475180 0.598585310 C17 C 0.319027670 0.577634620 0.604500980 C18 C 0.253717350 0.616401390 0.498845280 C19 C 0.185919470 0.550207030 0.389378590 C20 C 0.152350780 0.286541570 0.335566010 C21 C 0.229931900 0.314034980 0.460946680 C22 C 0.271231740 0.246177640 0.527821270 C23 C 0.237299040 0.148238320 0.473132770 C24 C 0.159246720 0.120032870 0.346988360 C25 C 0.118189460 0.194248530 0.280475520 C26 C 0.126917900 0.024983830 0.294905310 C27 C 0.166867010 -0.049864170 0.359639150 C28 C 0.276426460 0.076616930 0.536531580 C29 C 0.257986750 0.713515320 0.505547340 C30 C 0.324944850 0.780488400 0.613666760 C31 C 0.383989540 0.641585830 0.709373100 C32 C -0.238199900 0.457416510 0.194597060 C33 C -0.349775380 0.477273470 0.115289250 C34 C -0.325427620 0.453726890 -0.034317100 C35 C 0.325842210 0.303044050 0.125541290 C36 C 0.330443020 0.291084840 0.032002590 C37 C 0.137390880 0.327053200 -0.090983240 H1 H -0.187193610 0.412456950 -0.080953520 H2 H -0.027146900 0.418453700 0.332519430 H3 H -0.035030310 0.370805270 -0.099587910 H4 H 0.303222090 0.328101140 0.292092640 H5 H 0.364950590 0.450724160 0.678987530 H6 H 0.136640920 0.577827030 0.309673550 H7 H 0.329600330 0.264966660 0.622155620 H8 H 0.059925370 0.174545790 0.186294070 H9 H 0.435268200 0.618971950 0.792302270 H10 H 0.209709170 0.743098540 0.427434910 H11 H 0.068865830 0.003229670 0.201088410 H12 H 0.334759930 0.091156720 0.630827870 H13 H 0.272144280 -0.066927230 0.529905660 H14 H 0.433760180 0.781780210 0.789547090 H15 H 0.230856250 0.296934290 -0.141982760 H16 H 0.067334660 0.335262030 -0.177728860 H17 H 0.400073230 0.293376550 0.208930350 H18 H -0.464406170 0.487235730 -0.056857590 H19 H -0.365049480 0.453605640 -0.124788920 H20 H -0.206031760 0.459242610 0.283129370 N1 N 0.385948090 0.735453690 0.712349140 N2 N 0.243070480 -0.014937910 0.482783910 N3 N -0.385666860 0.473370000 0.000368900 N4 N 0.229050830 0.305102760 -0.074899160 O1 O 0.144346260 -0.135566600 0.323399810 O2 O 0.335225420 0.867092870 0.630140300 O3 O -0.414234530 0.496149360 0.133817250 O4 O 0.407132420 0.271323630 0.033245370 #END data_SH1_01308 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5613 _cell_length_b 23.9283 _cell_length_c 22.8317 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179336790 0.871850650 0.845487240 C2 C 0.274420140 0.898993040 0.840394340 C3 C 0.265500500 0.958602640 0.832062680 C4 C 0.342181880 0.991049070 0.826454570 C5 C 0.430896050 0.965727110 0.828870400 C6 C 0.440407060 0.905758340 0.837247720 C7 C 0.357499270 0.873436180 0.842925990 C8 C 0.115177530 0.922324210 0.839172630 C9 C 0.167991280 0.972889740 0.831318470 C10 C 0.124194370 1.022988200 0.824793100 C11 C 0.026202440 1.025020880 0.825792150 C12 C -0.027406660 0.974298700 0.833678330 C13 C 0.022021710 0.922586000 0.840352160 C14 C 0.162216670 0.826359410 0.799443120 C15 C 0.140963650 0.773856360 0.827605220 C16 C 0.123283710 0.727526030 0.794518500 C17 C 0.125935000 0.731342160 0.732129080 C18 C 0.147269930 0.784046250 0.703479160 C19 C 0.165380790 0.831617480 0.740309800 C20 C 0.165555360 0.839723430 0.902946330 C21 C 0.143011310 0.782039020 0.890983920 C22 C 0.127864080 0.745817010 0.936206320 C23 C 0.134455970 0.765295360 0.995170730 C24 C 0.157114700 0.823295370 1.007546240 C25 C 0.172420800 0.859767520 0.958360860 C26 C 0.163337250 0.841727060 1.064813690 C27 C 0.148349590 0.806056520 1.114321440 C28 C 0.119840470 0.730471790 1.042604960 C29 C 0.149651960 0.787288560 0.643026070 C30 C 0.131831750 0.740407320 0.605653450 C31 C 0.108594680 0.685804070 0.696508160 C32 C 0.526647930 0.881655190 0.839516880 C33 C 0.609922770 0.913133010 0.833950370 C34 C 0.510791470 0.996542760 0.823443610 C35 C -0.122280220 0.976732250 0.834584760 C36 C -0.172670100 1.027795950 0.828013770 C37 C -0.021681070 1.074558600 0.819399330 H1 H 0.337341450 1.035913590 0.820158620 H2 H 0.363261200 0.828653330 0.849203150 H3 H 0.162275550 1.061565150 0.818831210 H4 H -0.016814650 0.884334760 0.846275960 H5 H 0.107151700 0.687600920 0.814600970 H6 H 0.181422570 0.871268280 0.719714210 H7 H 0.110830880 0.702290800 0.928392030 H8 H 0.189378970 0.903162050 0.966751160 H9 H 0.092134860 0.644954220 0.714107630 H10 H 0.165453340 0.826315000 0.621267000 H11 H 0.180161630 0.884811610 1.074503860 H12 H 0.102661700 0.686681880 1.037447440 H13 H 0.115703260 0.724122490 1.132097660 H14 H 0.098772300 0.657028130 0.612178300 H15 H -0.148398510 1.111709570 0.815794820 H16 H 0.012683390 1.114307710 0.813312980 H17 H -0.162827510 0.939226650 0.840427610 H18 H 0.651500670 0.994512300 0.821865350 H19 H 0.510141260 1.041422030 0.817091430 H20 H 0.534490000 0.837061650 0.845738220 N1 N 0.111557960 0.690599700 0.637929990 N2 N 0.126509330 0.749924320 1.097618090 N3 N 0.593343830 0.971617660 0.825880470 N4 N -0.113891250 1.075239550 0.820519960 O1 O 0.151946810 0.817586960 1.166405260 O2 O 0.132002720 0.738314960 0.552183480 O3 O 0.689242140 0.896515310 0.835254860 O4 O -0.255743920 1.034972760 0.828087290 #END data_SH1_01309 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.6677 _cell_length_b 12.8818 _cell_length_c 64.2291 _cell_angle_alpha 90.0 _cell_angle_beta 22.6669 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077166900 0.629576860 0.928379640 C2 C 0.297903120 0.583845050 0.871244210 C3 C 0.330249720 0.605400170 0.842097960 C4 C 0.517269620 0.571444680 0.790160470 C5 C 0.679973840 0.514692480 0.764971070 C6 C 0.648553330 0.492709960 0.794054520 C7 C 0.448711600 0.530197540 0.848676370 C8 C -0.013066670 0.679540200 0.928745050 C9 C 0.139840000 0.664003420 0.877306250 C10 C 0.091600620 0.702458710 0.868870440 C11 C -0.110271820 0.757928630 0.911095350 C12 C -0.264965770 0.773866620 0.962973150 C13 C -0.206413110 0.731798150 0.969815080 C14 C -0.079316480 0.548247340 0.972968860 C15 C -0.136461900 0.575928160 1.006958620 C16 C -0.274846140 0.513733860 1.049398910 C17 C -0.362326560 0.421512870 1.059897170 C18 C -0.305552830 0.393161500 1.025861760 C19 C -0.159101960 0.461288440 0.981666250 C20 C 0.103203850 0.706672510 0.940550250 C21 C -0.024692030 0.672935440 0.987106460 C22 C -0.024972690 0.730598530 1.005017860 C23 C 0.101593200 0.824108070 0.977498670 C24 C 0.230711970 0.858550660 0.930614040 C25 C 0.225424140 0.795038610 0.913369210 C26 C 0.352736250 0.949228820 0.904252090 C27 C 0.360055300 1.013438780 0.920812830 C28 C 0.107374420 0.885451010 0.993859280 C29 C -0.391199660 0.303681460 1.036384670 C30 C -0.537143340 0.234929350 1.080166800 C31 C -0.503092920 0.355758370 1.102286660 C32 C 0.807148870 0.437672550 0.769284170 C33 C 1.007027790 0.399740200 0.714969350 C34 C 0.872268070 0.478471870 0.712518670 C35 C -0.460008690 0.827708290 1.003594760 C36 C -0.521115890 0.870132600 0.997538920 C37 C -0.167481910 0.798517050 0.904778950 H1 H 0.545505400 0.586617650 0.767395410 H2 H 0.422467860 0.514538190 0.870987300 H3 H 0.203662430 0.691845980 0.830605170 H4 H -0.319768880 0.742921750 1.008234020 H5 H -0.320315030 0.532787850 1.075530110 H6 H -0.114916020 0.441387330 0.955850660 H7 H -0.119637360 0.706954010 1.039886790 H8 H 0.320686800 0.819514800 0.878482450 H9 H -0.554109180 0.370850790 1.129660390 H10 H -0.350000440 0.281877680 1.011302050 H11 H 0.449409170 0.975556360 0.869316790 H12 H 0.016257730 0.865701870 1.028355090 H13 H 0.231216690 1.017488080 0.979462810 H14 H -0.685920070 0.221787810 1.142358770 H15 H -0.399070120 0.879831610 0.940217270 H16 H -0.062153310 0.790301750 0.867508900 H17 H -0.576279490 0.840001010 1.042356210 H18 H 1.162872560 0.399041510 0.651397610 H19 H 0.909224270 0.491302480 0.687891390 H20 H 0.785386240 0.420897840 0.790570090 N1 N -0.582932200 0.269506710 1.111220980 N2 N 0.227921750 0.973038510 0.967202450 N3 N 1.022502330 0.425276940 0.689835860 N4 N -0.358485580 0.850380750 0.945195030 O1 O 0.461086300 1.094469350 0.900825900 O2 O -0.622287220 0.154410600 1.093246790 O3 O 1.157639370 0.350668120 0.689104440 O4 O -0.687601460 0.918671980 1.030308120 #END data_SH1_01310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4034 _cell_length_b 15.3079 _cell_length_c 23.4532 _cell_angle_alpha 90.0 _cell_angle_beta 113.8184 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353592600 0.523777260 0.272880420 C2 C 0.278701870 0.600803350 0.277766490 C3 C 0.195635210 0.571846520 0.302720010 C4 C 0.119929410 0.630273030 0.310972360 C5 C 0.123448490 0.719843530 0.294815060 C6 C 0.206818500 0.749464740 0.269678390 C7 C 0.284681540 0.685331240 0.261889290 C8 C 0.304418220 0.447751970 0.297705440 C9 C 0.211387230 0.478129300 0.314933230 C10 C 0.155148090 0.420763560 0.338277540 C11 C 0.188842980 0.330891560 0.345512270 C12 C 0.282397450 0.299845120 0.328271840 C13 C 0.338860900 0.362897360 0.303893660 C14 C 0.344951310 0.508694820 0.206521920 C15 C 0.460400440 0.513688750 0.205398740 C16 C 0.472895200 0.502141040 0.150630720 C17 C 0.371417490 0.485150010 0.094704210 C18 C 0.254942390 0.480026360 0.095479350 C19 C 0.246517950 0.492679800 0.154366190 C20 C 0.486305610 0.537882470 0.309532150 C21 C 0.546956310 0.531564570 0.268475060 C22 C 0.666398750 0.542106810 0.291641370 C23 C 0.730652800 0.559363160 0.356485730 C24 C 0.670207380 0.565809350 0.398090250 C25 C 0.544312890 0.554176730 0.371376160 C26 C 0.733274500 0.582554770 0.460815340 C27 C 0.858564180 0.594325530 0.488244490 C28 C 0.851582340 0.570606830 0.382430090 C29 C 0.157241230 0.463532190 0.041052490 C30 C 0.163880390 0.450773250 -0.017979550 C31 C 0.378923390 0.472927670 0.037996470 C32 C 0.209485890 0.836356840 0.254175070 C33 C 0.132704700 0.901118620 0.261592120 C34 C 0.048892970 0.781762370 0.302183590 C35 C 0.314353200 0.212671850 0.335471450 C36 C 0.259187290 0.148971140 0.359645490 C37 C 0.134943730 0.270003340 0.368893830 H1 H 0.056708960 0.610182890 0.329630410 H2 H 0.347446560 0.706232730 0.243208950 H3 H 0.085002200 0.441927330 0.351566290 H4 H 0.408814200 0.340932050 0.290785720 H5 H 0.558628620 0.505575920 0.148539140 H6 H 0.160366130 0.489097020 0.155838630 H7 H 0.714032960 0.537673370 0.261786410 H8 H 0.497752220 0.558750550 0.401698030 H9 H 0.462097520 0.475622200 0.033120480 H10 H 0.070156200 0.459582080 0.041121600 H11 H 0.689139750 0.587481840 0.492182100 H12 H 0.903674080 0.566898290 0.354903750 H13 H 0.998340540 0.594943580 0.462197120 H14 H 0.288299180 0.448170250 -0.055217930 H15 H 0.128471870 0.141715270 0.392360310 H16 H 0.064477610 0.287373440 0.382898050 H17 H 0.383868950 0.188889730 0.322782260 H18 H -0.000805320 0.910496160 0.292141750 H19 H -0.015914280 0.765479950 0.320574680 H20 H 0.271196180 0.859084330 0.235434650 N1 N 0.281983450 0.457033950 -0.013883700 N2 N 0.909771230 0.586786440 0.443592780 N3 N 0.054135190 0.865586510 0.286587830 N4 N 0.168445100 0.185866400 0.375203590 O1 O 0.923097710 0.609283770 0.542574510 O2 O 0.084259380 0.435944160 -0.068696190 O3 O 0.127118570 0.979097400 0.249606420 O4 O 0.279847020 0.070874240 0.368008000 #END data_SH1_01311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.386 _cell_length_b 12.1787 _cell_length_c 24.5787 _cell_angle_alpha 90.0 _cell_angle_beta 106.9207 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196613250 0.625113980 0.816187250 C2 C 0.187308830 0.748894380 0.819661680 C3 C 0.177471920 0.798591990 0.764175480 C4 C 0.168153120 0.908831940 0.757608890 C5 C 0.168207570 0.974369320 0.805797370 C6 C 0.178075450 0.924919620 0.861773580 C7 C 0.187670590 0.808446980 0.866424580 C8 C 0.191040450 0.609443170 0.752796580 C9 C 0.179753380 0.713200480 0.723230980 C10 C 0.173251700 0.717932790 0.666075450 C11 C 0.177668060 0.619961240 0.635866240 C12 C 0.189021350 0.515238220 0.665340330 C13 C 0.195532680 0.514662110 0.725561280 C14 C 0.250350500 0.587153190 0.855198810 C15 C 0.242955770 0.504228910 0.894234950 C16 C 0.285895830 0.458935810 0.932951940 C17 C 0.337952410 0.493989510 0.934558530 C18 C 0.345700250 0.577407570 0.895399030 C19 C 0.299169670 0.622549090 0.855437440 C20 C 0.157746250 0.554982250 0.837100270 C21 C 0.186250890 0.484532260 0.883154070 C22 C 0.159128220 0.414903360 0.908182300 C23 C 0.102609990 0.412258190 0.888582450 C24 C 0.073652720 0.482924090 0.842250430 C25 C 0.104080340 0.554777050 0.817314550 C26 C 0.018914480 0.479725270 0.823598850 C27 C -0.012043050 0.408784330 0.847885550 C28 C 0.073154250 0.343433480 0.912358590 C29 C 0.396286040 0.610764390 0.897310300 C30 C 0.443060070 0.566803660 0.936773880 C31 C 0.382806050 0.450942260 0.972836100 C32 C 0.178045690 0.989138830 0.908163900 C33 C 0.168580820 1.105154560 0.904368820 C34 C 0.159019920 1.086283350 0.801610230 C35 C 0.193212550 0.420841210 0.635678960 C36 C 0.186861330 0.419796990 0.575755370 C37 C 0.171462290 0.619971330 0.578023770 H1 H 0.160658900 0.948147350 0.716390730 H2 H 0.195101730 0.770150040 0.907837050 H3 H 0.164747300 0.794834050 0.642878590 H4 H 0.204019260 0.437312510 0.748250290 H5 H 0.281410380 0.396523680 0.962735990 H6 H 0.304179660 0.684854390 0.825908500 H7 H 0.179601810 0.361161560 0.942843210 H8 H 0.083157470 0.608055140 0.782710690 H9 H 0.380734270 0.388494350 1.003524750 H10 H 0.402488310 0.672789000 0.868351520 H11 H -0.003020650 0.531981140 0.789145590 H12 H 0.091442730 0.288072640 0.947032440 H13 H -0.001239930 0.292006740 0.910742810 H14 H 0.463930540 0.453479320 1.001577260 H15 H 0.171227910 0.527334130 0.508322240 H16 H 0.162942830 0.694240130 0.552709780 H17 H 0.201651960 0.342480460 0.657210140 H18 H 0.152540500 1.227847730 0.844201290 H19 H 0.151318560 1.129887980 0.761593550 H20 H 0.185344450 0.953151630 0.950011460 N1 N 0.431298370 0.485451930 0.973393640 N2 N 0.020016860 0.342669790 0.893074210 N3 N 0.159308850 1.145927290 0.847660590 N4 N 0.175825260 0.526562570 0.550689740 O1 O -0.060167450 0.398965080 0.835020970 O2 O 0.489374070 0.589776490 0.942354880 O3 O 0.167593410 1.169693070 0.942109450 O4 O 0.189666100 0.342119990 0.545305390 #END data_SH1_01312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 26.0688 _cell_length_b 41.4389 _cell_length_c 14.3565 _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 0.212290640 0.340515100 0.366357350 C2 C 0.243073210 0.318004600 0.302586580 C3 C 0.273141380 0.295727540 0.357475060 C4 C 0.303567300 0.273432610 0.314353180 C5 C 0.305442340 0.272305780 0.215004810 C6 C 0.275283860 0.294649260 0.159304060 C7 C 0.243845930 0.317670230 0.208097700 C8 C 0.227993260 0.328713720 0.463512970 C9 C 0.263904900 0.302283590 0.456015560 C10 C 0.282916760 0.288088600 0.534645590 C11 C 0.267099550 0.299513240 0.623976070 C12 C 0.230968180 0.326104230 0.632062360 C13 C 0.212076000 0.340232130 0.547120910 C14 C 0.223827080 0.376364280 0.350036390 C15 C 0.177354080 0.393464810 0.326145320 C16 C 0.178951930 0.425851800 0.308656300 C17 C 0.226703180 0.442625290 0.314146310 C18 C 0.273632500 0.425573540 0.338158270 C19 C 0.269891990 0.391464620 0.355929150 C20 C 0.154266090 0.338973740 0.349270710 C21 C 0.134759680 0.370569120 0.325673050 C22 C 0.083728590 0.374667250 0.307596630 C23 C 0.049923500 0.347601190 0.312160350 C24 C 0.069280620 0.315729460 0.335867510 C25 C 0.123346630 0.312694640 0.354307230 C26 C 0.036211920 0.289676930 0.340083840 C27 C -0.017696530 0.292225040 0.321955160 C28 C -0.002044600 0.350356950 0.294518120 C29 C 0.319677110 0.442048610 0.343292210 C30 C 0.324156120 0.475983060 0.325838640 C31 C 0.230550120 0.475386530 0.297166700 C32 C 0.277383420 0.293354610 0.063129520 C33 C 0.308439210 0.270620100 0.013343160 C34 C 0.335563320 0.250252150 0.167722870 C35 C 0.215897380 0.336981080 0.718916000 C36 C 0.234280960 0.323228280 0.804207750 C37 C 0.285109960 0.286048160 0.705823640 H1 H 0.326521120 0.256432600 0.353987710 H2 H 0.221090710 0.334521780 0.167702020 H3 H 0.309932130 0.268200220 0.530905110 H4 H 0.185104500 0.360087450 0.551793930 H5 H 0.144593300 0.439252960 0.290567090 H6 H 0.304494760 0.378348820 0.373926830 H7 H 0.068118570 0.398145920 0.289715640 H8 H 0.138466450 0.289109570 0.372108040 H9 H 0.197562290 0.489979370 0.278849250 H10 H 0.354826630 0.429585490 0.361112530 H11 H 0.050225780 0.265852770 0.357661900 H12 H -0.019736520 0.373169560 0.276354130 H13 H -0.070967680 0.326720500 0.286263650 H14 H 0.278441690 0.514546230 0.290281230 H15 H 0.282962880 0.287276950 0.848504260 H16 H 0.312111240 0.266165570 0.706333540 H17 H 0.189024570 0.356756540 0.725707320 H18 H 0.358759700 0.233504000 0.040151250 H19 H 0.359246740 0.232723450 0.203617480 H20 H 0.255088420 0.309872930 0.021020610 N1 N 0.275978570 0.490546840 0.302837100 N2 N -0.032954370 0.324481270 0.299303540 N3 N 0.336589100 0.249739240 0.074203680 N4 N 0.269568540 0.297280260 0.788913730 O1 O -0.050339050 0.271072510 0.323579050 O2 O 0.362451740 0.492961970 0.328267230 O3 O 0.313310380 0.267249990 -0.070745260 O4 O 0.223763640 0.330773910 0.884229830 #END data_SH1_01313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1011 _cell_length_b 15.9326 _cell_length_c 23.4774 _cell_angle_alpha 90.0 _cell_angle_beta 88.969 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318104310 0.668952960 0.163721660 C2 C 0.257369410 0.690457250 0.131903870 C3 C 0.267516290 0.762998730 0.095953150 C4 C 0.219289990 0.793009450 0.063683020 C5 C 0.158994520 0.752331310 0.065729050 C6 C 0.148432920 0.679287750 0.101811020 C7 C 0.200774500 0.650143810 0.134969490 C8 C 0.364009960 0.736959050 0.142102080 C9 C 0.332816960 0.791470090 0.102194830 C10 C 0.365274090 0.856656070 0.077635620 C11 C 0.430015760 0.870483720 0.091628840 C12 C 0.461721660 0.815877840 0.131758520 C13 C 0.425434680 0.748107310 0.156455660 C14 C 0.309136290 0.668896570 0.228693800 C15 C 0.325978710 0.588020470 0.251784040 C16 C 0.321456730 0.574238700 0.309140120 C17 C 0.300051940 0.640094580 0.345979220 C18 C 0.283022180 0.721658890 0.323044160 C19 C 0.288614580 0.732968060 0.262326140 C20 C 0.341888890 0.579485880 0.152180190 C21 C 0.346032080 0.533270050 0.204931950 C22 C 0.366285560 0.451837660 0.204399720 C23 C 0.383264140 0.412852310 0.151529800 C24 C 0.379216050 0.458975740 0.098267900 C25 C 0.357610090 0.544600750 0.101136180 C26 C 0.395766630 0.420621160 0.047297750 C27 C 0.417361970 0.335482170 0.043595430 C28 C 0.404046500 0.330627470 0.148488630 C29 C 0.262350750 0.785013060 0.359097280 C30 C 0.256474150 0.774936540 0.419620200 C31 C 0.294583340 0.629632230 0.404336480 C32 C 0.089853030 0.640365510 0.103483000 C33 C 0.037208050 0.668457030 0.070798250 C34 C 0.108530330 0.780019840 0.033984650 C35 C 0.524438050 0.829818770 0.145011520 C36 C 0.561311830 0.896924300 0.120871870 C37 C 0.465126440 0.935472640 0.068057930 H1 H 0.225692130 0.847389930 0.036333710 H2 H 0.193772300 0.595749320 0.162120940 H3 H 0.342934450 0.898498980 0.047533720 H4 H 0.448294860 0.706744740 0.186472340 H5 H 0.333815170 0.514061990 0.327548740 H6 H 0.276117630 0.793377370 0.244458180 H7 H 0.369817290 0.415760490 0.243430330 H8 H 0.354297760 0.579974380 0.061842950 H9 H 0.306247460 0.570993080 0.425054660 H10 H 0.249562880 0.845951870 0.342462820 H11 H 0.392924670 0.454388960 0.007415180 H12 H 0.408499270 0.291643030 0.186028460 H13 H 0.434866180 0.235279200 0.096328630 H14 H 0.270451730 0.684467500 0.480673650 H15 H 0.551316730 0.994768510 0.064529930 H16 H 0.445318450 0.979160730 0.037805420 H17 H 0.548480180 0.789547230 0.174826230 H18 H 0.015623910 0.761247660 0.013346350 H19 H 0.112171650 0.833930110 0.005972700 H20 H 0.081492630 0.585957980 0.130192870 N1 N 0.274317910 0.692687160 0.437977490 N2 N 0.419697660 0.295541590 0.098158670 N3 N 0.052323960 0.740537610 0.036744380 N4 N 0.525961940 0.947000920 0.081993340 O1 O 0.433151340 0.295327810 0.001331140 O2 O 0.238876750 0.825973310 0.455384590 O3 O -0.016271620 0.639313090 0.068856120 O4 O 0.616587590 0.915189180 0.129318880 #END data_SH1_01314 loop_ _symmetry_equiv_pos_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 13.3302 _cell_length_b 13.4457 _cell_length_c 19.3982 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.934074400 0.022174520 0.476455290 C2 C 0.944796480 -0.048592110 0.414885100 C3 C 0.858995450 -0.113981070 0.410760060 C4 C 0.853243040 -0.183291500 0.359427180 C5 C 0.932347060 -0.190641360 0.310055560 C6 C 1.018933470 -0.125077540 0.313880160 C7 C 1.021385510 -0.053328850 0.368938010 C8 C 0.832996930 -0.009789950 0.507044610 C9 C 0.790533600 -0.090217010 0.467189530 C10 C 0.700191920 -0.130162210 0.485577220 C11 C 0.648205500 -0.091997750 0.544249280 C12 C 0.690483470 -0.011061080 0.584608550 C13 C 0.785859660 0.028418010 0.563091680 C14 C 1.021185880 0.014762170 0.527847980 C15 C 1.069091020 0.110452850 0.535884920 C16 C 1.148876040 0.120602590 0.579511900 C17 C 1.184456850 0.036278320 0.616986610 C18 C 1.136611050 -0.060263410 0.609162480 C19 C 1.052844010 -0.067024810 0.562558620 C20 C 0.937328380 0.132321090 0.456025540 C21 C 1.017744590 0.182437650 0.491903650 C22 C 1.034091410 0.281530860 0.481187350 C23 C 0.971374790 0.335036310 0.434438500 C24 C 0.890292430 0.285092200 0.398146220 C25 C 0.876189760 0.180638910 0.411246830 C26 C 0.829999190 0.337604500 0.352974110 C27 C 0.842887250 0.441558350 0.339271560 C28 C 0.984538090 0.435370540 0.421627790 C29 C 1.171657730 -0.141450980 0.645702220 C30 C 1.254910520 -0.136170770 0.692303860 C31 C 1.264874650 0.042287600 0.661834690 C32 C 1.095136690 -0.132825290 0.265807560 C33 C 1.094022870 -0.203751240 0.210665220 C34 C 0.930438420 -0.259400710 0.257052320 C35 C 0.639513020 0.025355950 0.641336050 C36 C 0.544540480 -0.012975710 0.663536310 C37 C 0.556576790 -0.129604100 0.565187010 H1 H 0.789606800 -0.233280970 0.355195350 H2 H 1.085370020 -0.003808810 0.372598900 H3 H 0.666685130 -0.190605200 0.456501790 H4 H 0.818543990 0.088793450 0.592571060 H5 H 1.186170140 0.191657990 0.586461090 H6 H 1.016231900 -0.138430240 0.556062530 H7 H 1.093985360 0.320900790 0.507495110 H8 H 0.816082630 0.142161870 0.384648060 H9 H 1.304936990 0.111211990 0.670809320 H10 H 1.136577820 -0.213633650 0.640256000 H11 H 0.769447230 0.301140930 0.325700200 H12 H 1.043047960 0.478443260 0.446385030 H13 H 0.934608590 0.557315850 0.368296360 H14 H 1.355711810 -0.033180070 0.729164890 H15 H 0.442256500 -0.120261870 0.635561430 H16 H 0.519608890 -0.189877650 0.538167100 H17 H 0.670319410 0.085577710 0.671725270 H18 H 1.003886550 -0.315254140 0.172673490 H19 H 0.868885890 -0.311138820 0.250294860 H20 H 1.159908680 -0.084386880 0.268187020 N1 N 1.296751990 -0.038259630 0.696427330 N2 N 0.924419150 0.483833260 0.377374800 N3 N 1.005908770 -0.264667250 0.211329540 N4 N 0.509334400 -0.092256440 0.620589690 O1 O 0.794645470 0.495254050 0.300756740 O2 O 1.292168330 -0.202360360 0.727045980 O3 O 1.156534670 -0.217304400 0.165563910 O4 O 0.493028710 0.013058280 0.712407860 #END data_SH1_01315 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 22.4768 _cell_length_b 14.625 _cell_length_c 22.0111 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350701710 0.503194000 0.943258130 C2 C 0.298206400 0.518454450 0.899913580 C3 C 0.242810300 0.496568120 0.929868930 C4 C 0.190229070 0.505394040 0.899308980 C5 C 0.190400450 0.536283540 0.837769570 C6 C 0.245982590 0.558442280 0.807325470 C7 C 0.300156250 0.548000490 0.841517630 C8 C 0.319366430 0.470256760 1.001157030 C9 C 0.255766790 0.467060910 0.991864880 C10 C 0.219194670 0.439432370 1.037904980 C11 C 0.244176540 0.413835270 1.095074200 C12 C 0.308146950 0.416879410 1.104758050 C13 C 0.344736270 0.446462230 1.054806970 C14 C 0.396659110 0.434908940 0.918884250 C15 C 0.454582520 0.477375400 0.915150690 C16 C 0.502214060 0.428428290 0.894464780 C17 C 0.494380980 0.335330650 0.876630160 C18 C 0.436214720 0.292133030 0.880267690 C19 C 0.387476330 0.346656570 0.902359520 C20 C 0.388571590 0.589173540 0.953065740 C21 C 0.449629920 0.571838050 0.936079080 C22 C 0.491143320 0.639607600 0.941249350 C23 C 0.473827070 0.727387630 0.963473370 C24 C 0.412456170 0.745335900 0.980658590 C25 C 0.370440400 0.671649250 0.974364440 C26 C 0.396155510 0.830597260 1.002123140 C27 C 0.437329970 0.904759920 1.008695610 C28 C 0.513970020 0.798449760 0.969620420 C29 C 0.429114430 0.201926800 0.862884950 C30 C 0.477079020 0.146591020 0.840785940 C31 C 0.541017250 0.282591070 0.855378980 C32 C 0.245651110 0.588291890 0.747713430 C33 C 0.192195730 0.599100300 0.712957710 C34 C 0.138517350 0.546452380 0.804680860 C35 C 0.331882310 0.391951380 1.160303390 C36 C 0.296187220 0.362334900 1.210536270 C37 C 0.209272660 0.385350780 1.143229410 H1 H 0.148020600 0.489397060 0.920777920 H2 H 0.342032250 0.564212340 0.819554480 H3 H 0.171282090 0.436433400 1.032087020 H4 H 0.392540360 0.449159140 1.061194130 H5 H 0.546179580 0.458734300 0.891222780 H6 H 0.343771410 0.315589950 0.905378930 H7 H 0.537288170 0.628334890 0.928795730 H8 H 0.324474560 0.683778910 0.986967460 H9 H 0.585826350 0.309199100 0.851181980 H10 H 0.386012520 0.169125930 0.865419000 H11 H 0.350596300 0.844672030 1.015037130 H12 H 0.560554820 0.791144380 0.957898600 H13 H 0.526140340 0.932001790 0.994993030 H14 H 0.566775010 0.157048860 0.823399770 H15 H 0.208074430 0.340883920 1.231535610 H16 H 0.161244490 0.381009870 1.140033840 H17 H 0.379433540 0.393971040 1.167985160 H18 H 0.101782150 0.582888980 0.722954940 H19 H 0.095142020 0.531517850 0.823747790 H20 H 0.286771130 0.604968130 0.724633050 N1 N 0.532365290 0.195168630 0.838918060 N2 N 0.496440160 0.880340040 0.990644450 N3 N 0.139998300 0.575638300 0.746847310 N4 N 0.233976310 0.361678220 1.196514150 O1 O 0.428108090 0.982350700 1.027000280 O2 O 0.476105030 0.066854410 0.824246900 O3 O 0.186504020 0.624733760 0.660443320 O4 O 0.312073310 0.338839190 1.261273550 #END data_SH1_01316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 31.1801 _cell_length_b 31.1801 _cell_length_c 14.5237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352221720 0.131478450 0.160077240 C2 C 0.317170990 0.165069440 0.143086020 C3 C 0.276956230 0.144303050 0.121749100 C4 C 0.241300490 0.168401020 0.104144320 C5 C 0.244045720 0.214095170 0.106959400 C6 C 0.284411830 0.235220130 0.128389310 C7 C 0.321031380 0.208383640 0.146414850 C8 C 0.327728010 0.089317320 0.146162010 C9 C 0.283419840 0.097917510 0.123638600 C10 C 0.255750460 0.064703640 0.108372010 C11 C 0.270872430 0.021581480 0.114818040 C12 C 0.315424560 0.012680350 0.137456670 C13 C 0.343273420 0.048796690 0.152895320 C14 C 0.390909450 0.136307220 0.095692720 C15 C 0.429709880 0.142203690 0.148584470 C16 C 0.468116060 0.147180660 0.104612630 C17 C 0.469638430 0.146511010 0.006361620 C18 C 0.430717860 0.140587640 -0.047326790 C19 C 0.391075700 0.135493050 0.002293220 C20 C 0.373075860 0.135230420 0.255379080 C21 C 0.418789610 0.141545920 0.246366020 C22 C 0.443703930 0.145711880 0.323210730 C23 C 0.424317320 0.143792920 0.412185870 C24 C 0.378328820 0.137443270 0.421792260 C25 C 0.353507330 0.133228450 0.338705990 C26 C 0.359876040 0.135638450 0.508287850 C27 C 0.384049670 0.139769600 0.591743220 C28 C 0.447981620 0.147822320 0.492254730 C29 C 0.432548330 0.139985860 -0.142451490 C30 C 0.471691530 0.145005840 -0.193035930 C31 C 0.507614280 0.151382000 -0.041707220 C32 C 0.286722060 0.279494940 0.130926310 C33 C 0.250631730 0.306730070 0.113180520 C34 C 0.208989300 0.240050700 0.089708350 C35 C 0.329739080 -0.029201420 0.143533880 C36 C 0.302506940 -0.065551320 0.128402510 C37 C 0.244285520 -0.013247800 0.100057480 H1 H 0.210717130 0.153584580 0.087946840 H2 H 0.351401630 0.223577110 0.162522160 H3 H 0.222320510 0.070304870 0.091352740 H4 H 0.376603040 0.042775250 0.169847000 H5 H 0.497716300 0.151661420 0.142747610 H6 H 0.361724230 0.131044240 -0.036598870 H7 H 0.478110400 0.150482040 0.318306100 H8 H 0.319163930 0.128469690 0.344534590 H9 H 0.538113680 0.155951190 -0.007300940 H10 H 0.403768650 0.135594620 -0.183058040 H11 H 0.325678000 0.130924440 0.516201590 H12 H 0.482400720 0.152635320 0.491550630 H13 H 0.446476620 0.148884340 0.633334680 H14 H 0.536060230 0.154213690 -0.168801710 H15 H 0.239678390 -0.078794720 0.095651430 H16 H 0.210663230 -0.009592570 0.082867510 H17 H 0.362835530 -0.036177020 0.160339650 H18 H 0.186654880 0.301718980 0.080096760 H19 H 0.177688080 0.227049380 0.073199130 H20 H 0.316608740 0.295537880 0.146808470 N1 N 0.508101550 0.150617510 -0.134159990 N2 N 0.428896940 0.145896810 0.575051600 N3 N 0.212497360 0.282957000 0.092823750 N4 N 0.259376940 -0.053476490 0.106586900 O1 O 0.371335530 0.138706680 0.671289580 O2 O 0.477163690 0.145030050 -0.276339330 O3 O 0.248871120 0.345878330 0.113472570 O4 O 0.311509830 -0.103654220 0.131854480 #END data_SH1_01317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.307 _cell_length_b 16.4514 _cell_length_c 24.8433 _cell_angle_alpha 90.0 _cell_angle_beta 86.3008 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.048025260 0.218662700 0.085273460 C2 C 0.046109220 0.245819760 0.026344190 C3 C -0.016684090 0.236834060 0.008402590 C4 C -0.028924660 0.257635850 -0.043109660 C5 C 0.020600990 0.288206200 -0.078971400 C6 C 0.083917040 0.297418700 -0.061196080 C7 C 0.094355720 0.274649520 -0.006540890 C8 C -0.020374530 0.193210680 0.099062400 C9 C -0.057395330 0.204624910 0.052931300 C10 C -0.119936710 0.185633300 0.056437820 C11 C -0.148362290 0.154541470 0.105840920 C12 C -0.111396720 0.142892010 0.152438150 C13 C -0.045703920 0.163817360 0.146655760 C14 C 0.095456560 0.150275310 0.093246570 C15 C 0.140624960 0.175269210 0.130920610 C16 C 0.187307960 0.123271370 0.143870900 C17 C 0.191129830 0.044323860 0.120002180 C18 C 0.145831480 0.018746450 0.082054080 C19 C 0.097564300 0.075793010 0.069752670 C20 C 0.070917590 0.285361950 0.122432620 C21 C 0.125600390 0.257988590 0.148790810 C22 C 0.153722090 0.308197490 0.183820360 C23 C 0.128786680 0.387642420 0.194160140 C24 C 0.073763160 0.415609150 0.167780640 C25 C 0.045873690 0.360382930 0.131237240 C26 C 0.049997570 0.492669910 0.178074070 C27 C 0.077110890 0.548478760 0.214301790 C28 C 0.155361910 0.440978220 0.229213280 C29 C 0.149953370 -0.057848620 0.059170990 C30 C 0.197649380 -0.115440650 0.070912940 C31 C 0.237374310 -0.010753720 0.131655410 C32 C 0.131543090 0.327075110 -0.096253950 C33 C 0.122058970 0.350043460 -0.150779300 C34 C 0.010878300 0.310180020 -0.131516000 C35 C -0.139389970 0.112748000 0.200095070 C36 C -0.204683730 0.091584590 0.206614200 C37 C -0.211435060 0.134319310 0.111651250 H1 H -0.075681390 0.251462290 -0.057572290 H2 H 0.141277090 0.281111320 0.007420770 H3 H -0.148775270 0.193645970 0.022376310 H4 H -0.017398370 0.155530580 0.180980310 H5 H 0.221813860 0.140575460 0.172050200 H6 H 0.063374450 0.057778460 0.041534600 H7 H 0.194840650 0.289091880 0.204133650 H8 H 0.004805580 0.380193050 0.111201720 H9 H 0.273024360 0.003180050 0.159459190 H10 H 0.116473040 -0.077486240 0.030883900 H11 H 0.009065990 0.514080730 0.158651600 H12 H 0.196413120 0.425215710 0.250592900 H13 H 0.150691200 0.554042560 0.263908930 H14 H 0.273875960 -0.124577560 0.117370380 H15 H -0.283169310 0.090532800 0.162499760 H16 H -0.242460420 0.141030080 0.079047590 H17 H -0.112300450 0.103847700 0.235014810 H18 H 0.050797350 0.354710760 -0.202796700 H19 H -0.034766030 0.305326600 -0.148129240 H20 H 0.178832550 0.334170700 -0.083429330 N1 N 0.239841590 -0.084626000 0.108604940 N2 N 0.130919520 0.515372010 0.238175650 N3 N 0.058344340 0.338762710 -0.164374090 N4 N -0.236936130 0.105197180 0.158606590 O1 O 0.060330060 0.617469160 0.226433130 O2 O 0.205881810 -0.184219820 0.053288920 O3 O 0.160238230 0.376750120 -0.185118080 O4 O -0.234307100 0.064660580 0.246436840 #END data_SH1_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 14.5295 _cell_length_b 19.4593 _cell_length_c 17.5555 _cell_angle_alpha 90.0 _cell_angle_beta 114.3445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214038790 0.629489470 0.263913480 C2 C 0.189193450 0.585036700 0.185769060 C3 C 0.223609460 0.515387210 0.209334570 C4 C 0.209029390 0.467000010 0.149071300 C5 C 0.159720860 0.485676320 0.062932790 C6 C 0.124873870 0.555676100 0.038743370 C7 C 0.142052910 0.604714980 0.104620530 C8 C 0.266315350 0.577788250 0.334610150 C9 C 0.270827730 0.510947450 0.300474780 C10 C 0.314584920 0.457075060 0.352820420 C11 C 0.355674490 0.467251320 0.441192560 C12 C 0.351407210 0.534380420 0.475999970 C13 C 0.304525630 0.589447190 0.418184580 C14 C 0.279948500 0.691988600 0.267346700 C15 C 0.229579410 0.754642780 0.272696700 C16 C 0.275229400 0.816683890 0.276420220 C17 C 0.372732350 0.819164930 0.275003630 C18 C 0.423887980 0.756315970 0.269632450 C19 C 0.372566920 0.692278730 0.265849080 C20 C 0.120675770 0.663143590 0.267907110 C21 C 0.132049490 0.736980270 0.273036770 C22 C 0.057192200 0.777200010 0.277177580 C23 C -0.032059610 0.745865850 0.276392910 C24 C -0.044035210 0.671584950 0.271243150 C25 C 0.037021850 0.631514730 0.267022940 C26 C -0.130784540 0.641761430 0.270515070 C27 C -0.212245910 0.680786330 0.274659470 C28 C -0.110190130 0.784068850 0.280423750 C29 C 0.518310840 0.759292840 0.268308430 C30 C 0.570557620 0.822525640 0.272011200 C31 C 0.422431010 0.880509090 0.278628200 C32 C 0.077215160 0.573223420 -0.044859690 C33 C 0.059455120 0.525140550 -0.111286430 C34 C 0.142997560 0.438813900 -0.000637530 C35 C 0.391421480 0.543679310 0.561681450 C36 C 0.438363670 0.489507090 0.620189230 C37 C 0.400812980 0.414570010 0.497055020 H1 H 0.234167910 0.414338520 0.165128760 H2 H 0.116572360 0.657160500 0.087758340 H3 H 0.318929190 0.406365470 0.328760150 H4 H 0.300660970 0.639867160 0.443006880 H5 H 0.238997810 0.864483020 0.280461310 H6 H 0.409558400 0.644882790 0.261816910 H7 H 0.063889530 0.832772750 0.281069020 H8 H 0.029417620 0.576041820 0.263164700 H9 H 0.389948610 0.929760110 0.282720040 H10 H 0.557040060 0.712818640 0.264327920 H11 H -0.140454430 0.586524640 0.266696530 H12 H -0.107660650 0.839662100 0.284378360 H13 H -0.250164950 0.781607850 0.282526560 H14 H 0.549976180 0.926480150 0.279864350 H15 H 0.471773840 0.386729090 0.620349810 H16 H 0.407292190 0.362946700 0.476632610 H17 H 0.388637270 0.593433290 0.588232220 H18 H 0.084482330 0.423148640 -0.127301380 H19 H 0.166430140 0.385596420 0.011667630 H20 H 0.050984960 0.625177040 -0.063537090 N1 N 0.514131640 0.881316300 0.277190100 N2 N -0.193306620 0.753225870 0.279560990 N3 N 0.096417410 0.457810990 -0.081148850 N4 N 0.438833040 0.425608090 0.579891250 O1 O -0.291800150 0.660233590 0.274478500 O2 O 0.653442530 0.831384950 0.271279490 O3 O 0.018480290 0.534686420 -0.186729780 O4 O 0.476013810 0.491657220 0.696532200 #END data_SH1_01319 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.7289 _cell_length_b 17.8817 _cell_length_c 17.9847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188162450 0.249995250 0.749986980 C2 C 0.156616070 0.191185460 0.790671920 C3 C 0.168845700 0.117122730 0.764194720 C4 C 0.144976470 0.056177900 0.793152630 C5 C 0.107983290 0.066150350 0.849567100 C6 C 0.095480170 0.140523470 0.876492120 C7 C 0.121702460 0.202885090 0.844182360 C8 C 0.219707500 0.201606660 0.697453860 C9 C 0.207481020 0.123503350 0.707117780 C10 C 0.231349190 0.070442980 0.665555970 C11 C 0.268337570 0.092635400 0.612690000 C12 C 0.280838090 0.171140460 0.602659550 C13 C 0.254617150 0.224842220 0.647799600 C14 C 0.156607360 0.308808270 0.709324350 C15 C 0.168823520 0.382865810 0.735828060 C16 C 0.144941880 0.443810580 0.706890990 C17 C 0.107958400 0.433842100 0.650461390 C18 C 0.095470530 0.359473710 0.623509510 C19 C 0.121697640 0.297111340 0.655808120 C20 C 0.219714450 0.298378700 0.802517500 C21 C 0.207464880 0.376479370 0.792895450 C22 C 0.231326130 0.429534990 0.834471340 C23 C 0.268322330 0.407340020 0.887323140 C24 C 0.280847700 0.328839020 0.897310610 C25 C 0.254642550 0.275142780 0.852143300 C26 C 0.316731770 0.307945520 0.948657970 C27 C 0.343197600 0.360566290 0.994104380 C28 C 0.293622650 0.458643140 0.930879260 C29 C 0.059597310 0.350440200 0.568836670 C30 C 0.033103840 0.411814180 0.536038930 C31 C 0.082637980 0.493514050 0.619208530 C32 C 0.059590890 0.149560780 0.931140750 C33 C 0.033103450 0.088187110 0.963950770 C34 C 0.082663090 0.006479650 0.880822260 C35 C 0.316721870 0.192030960 0.551310890 C36 C 0.343204920 0.139403320 0.505894370 C37 C 0.293651650 0.041326920 0.569158280 H1 H 0.153479480 -0.000038540 0.774220520 H2 H 0.112869540 0.258764140 0.863579340 H3 H 0.222849840 0.011416680 0.671753580 H4 H 0.263446700 0.283642420 0.641079840 H5 H 0.153432260 0.500023890 0.725844090 H6 H 0.112872940 0.241232580 0.636401870 H7 H 0.222808220 0.488558600 0.828305570 H8 H 0.263497970 0.216346440 0.858825220 H9 H 0.089564500 0.550807410 0.635933270 H10 H 0.050027130 0.295332070 0.548383960 H11 H 0.326332840 0.249669420 0.956527050 H12 H 0.286668030 0.518228030 0.927122510 H13 H 0.346591090 0.474138250 1.011847150 H14 H 0.029657420 0.526522930 0.543622010 H15 H 0.346629690 0.025824690 0.488205800 H16 H 0.286714320 -0.018260190 0.572944990 H17 H 0.326304490 0.250309600 0.543411260 H18 H 0.029672470 -0.026525610 0.956393790 H19 H 0.089600140 -0.050815840 0.864114500 H20 H 0.050006490 0.204671010 0.951573690 N1 N 0.048022480 0.482494770 0.566198760 N2 N 0.328247610 0.436179560 0.980170680 N3 N 0.048033720 0.017502830 0.933811040 N4 N 0.328277430 0.063787450 0.519866040 O1 O 0.375370430 0.348730690 1.040912870 O2 O 0.000928570 0.410612600 0.487794900 O3 O 0.000924940 0.089392360 1.012193490 O4 O 0.375375350 0.151234790 0.459087910 #END data_SH1_01320 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.1983 _cell_length_b 18.1983 _cell_length_c 18.1983 _cell_angle_alpha 89.7813 _cell_angle_beta 89.7813 _cell_angle_gamma 89.7813 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128015890 0.618365190 0.743701820 C2 C 0.180832150 0.566669000 0.702936190 C3 C 0.221061650 0.521731010 0.754716270 C4 C 0.271335120 0.471586960 0.729986050 C5 C 0.283806720 0.463929840 0.652876690 C6 C 0.243519440 0.508967350 0.600435390 C7 C 0.191163620 0.560968760 0.629301500 C8 C 0.142384460 0.598149070 0.824282640 C9 C 0.197515480 0.541003680 0.829020510 C10 C 0.218693760 0.514670940 0.896096820 C11 C 0.186071180 0.543911570 0.961259520 C12 C 0.130550140 0.601433440 0.956917040 C13 C 0.110164380 0.627290010 0.884941410 C14 C 0.141316670 0.699813230 0.726498400 C15 C 0.075462710 0.733202130 0.697151880 C16 C 0.075222110 0.805856220 0.678013040 C17 C 0.140277300 0.848416640 0.687192060 C18 C 0.206760780 0.815185240 0.716699500 C19 C 0.204156890 0.738451520 0.736010890 C20 C 0.047528910 0.608818810 0.721072500 C21 C 0.018033870 0.677482530 0.693826810 C22 C -0.053164620 0.681291750 0.670576410 C23 C -0.098067350 0.617161940 0.673371790 C24 C -0.068758930 0.547864130 0.700727410 C25 C 0.006573230 0.546754450 0.724572900 C26 C -0.112714510 0.486079480 0.703193020 C27 C -0.187790050 0.486115960 0.679702700 C28 C -0.170463420 0.617867130 0.650544170 C29 C 0.269467300 0.856898760 0.725372240 C30 C 0.273111080 0.933319160 0.706461250 C31 C 0.143130440 0.922145800 0.668755170 C32 C 0.256022760 0.501117880 0.525872340 C33 C 0.307895560 0.449679490 0.496116960 C34 C 0.334020700 0.414085320 0.624803400 C35 C 0.099299020 0.629366770 1.020364600 C36 C 0.118880120 0.604334280 1.092463720 C37 C 0.205420330 0.519315760 1.030555390 H1 H 0.302265740 0.437175360 0.767742400 H2 H 0.160608190 0.595020980 0.591009490 H3 H 0.259983280 0.471769810 0.901146130 H4 H 0.068850680 0.670169510 0.880633750 H5 H 0.026477530 0.832238400 0.655849290 H6 H 0.253219750 0.712733190 0.758092740 H7 H -0.076630930 0.732198900 0.649876600 H8 H 0.029365460 0.495558280 0.745148220 H9 H 0.096198640 0.951339660 0.646427670 H10 H 0.319238540 0.832699500 0.747289910 H11 H -0.091439120 0.434231250 0.723454590 H12 H -0.196770310 0.667064380 0.629398500 H13 H -0.264405080 0.557720550 0.636935610 H14 H 0.206678900 1.014824760 0.664322360 H15 H 0.188334260 0.529477770 1.141455990 H16 H 0.246275680 0.476651920 1.038922020 H17 H 0.057929720 0.672186280 1.017742300 H18 H 0.381527740 0.371399750 0.531922230 H19 H 0.366419320 0.378341240 0.659851670 H20 H 0.226330440 0.534364440 0.486376640 N1 N 0.205081210 0.960851830 0.677978530 N2 N -0.211433330 0.556705130 0.653778530 N3 N 0.344640210 0.408054100 0.551999590 N4 N 0.173821220 0.547813340 1.090922180 O1 O -0.231525500 0.435342710 0.679344920 O2 O 0.325017800 0.975344600 0.711655320 O3 O 0.323426510 0.438010460 0.431820460 O4 O 0.095188930 0.624755340 1.151913900 #END data_SH1_01321 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.0888 _cell_length_b 23.537 _cell_length_c 15.0717 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358560900 0.807744120 0.836508510 C2 C 0.411984070 0.814063530 0.768169850 C3 C 0.446174070 0.761188930 0.759057810 C4 C 0.495919810 0.757406140 0.701313340 C5 C 0.513829990 0.805904700 0.650211730 C6 C 0.479637340 0.859262280 0.659028000 C7 C 0.427587910 0.861030600 0.720766200 C8 C 0.365898630 0.745619570 0.865443790 C9 C 0.417951930 0.719277280 0.818617380 C10 C 0.432825570 0.663710250 0.834460060 C11 C 0.396690190 0.631958250 0.897392480 C12 C 0.344234880 0.658188570 0.944773570 C13 C 0.330498310 0.716841010 0.925694810 C14 C 0.363611310 0.849986170 0.913665790 C15 C 0.306763700 0.884055340 0.919321450 C16 C 0.301267330 0.924585920 0.983733760 C17 C 0.351916220 0.933007120 1.045218680 C18 C 0.409272020 0.898874150 1.039935370 C19 C 0.412716280 0.856744910 0.970860100 C20 C 0.292750940 0.821315010 0.798732910 C21 C 0.263374280 0.866500500 0.848942070 C22 C 0.204267010 0.885343240 0.826394360 C23 C 0.171840900 0.860162200 0.753109940 C24 C 0.201109440 0.814666020 0.702271010 C25 C 0.263434440 0.796348590 0.728727490 C26 C 0.169295830 0.790575950 0.631407330 C27 C 0.107261680 0.808239710 0.604087660 C28 C 0.111971900 0.877568670 0.727360200 C29 C 0.458041540 0.907371460 1.099816330 C30 C 0.455479930 0.949086480 1.168988170 C31 C 0.348896290 0.973398510 1.111722220 C32 C 0.497376740 0.905978500 0.609229870 C33 C 0.549036150 0.905033460 0.547468100 C34 C 0.563780260 0.804480320 0.590801650 C35 C 0.309539130 0.627054530 1.005581680 C36 C 0.322500560 0.568653540 1.025446850 C37 C 0.409650210 0.575610110 0.916021500 H1 H 0.522368150 0.718184940 0.693243410 H2 H 0.401539210 0.900464780 0.728214070 H3 H 0.471692480 0.642935410 0.800165980 H4 H 0.291549900 0.737110650 0.960398380 H5 H 0.259067920 0.950735560 0.989398440 H6 H 0.455130890 0.830895160 0.965896460 H7 H 0.181166230 0.919219350 0.863036930 H8 H 0.285998440 0.762462860 0.691588950 H9 H 0.307989070 1.000683750 1.120547610 H10 H 0.500929590 0.882192850 1.096466930 H11 H 0.190654970 0.756690450 0.593131140 H12 H 0.086649280 0.911163870 0.761446280 H13 H 0.038738540 0.866145460 0.639733190 H14 H 0.394645000 1.010087120 1.217157690 H15 H 0.384697970 0.505512700 0.988784020 H16 H 0.447842660 0.552711140 0.883848300 H17 H 0.270405930 0.646172060 1.041204370 H18 H 0.616241860 0.849329740 0.500231960 H19 H 0.591837210 0.766531190 0.580014350 H20 H 0.472242980 0.945891460 0.615285500 N1 N 0.397260840 0.980399450 1.168656630 N2 N 0.082579960 0.853124960 0.658136060 N3 N 0.579590710 0.850756620 0.543593880 N4 N 0.374865460 0.546766650 0.975542220 O1 O 0.074827320 0.790234130 0.543078000 O2 O 0.495304940 0.960308390 1.225200160 O3 O 0.568849600 0.943330450 0.500276030 O4 O 0.295306320 0.537148270 1.077437080 #END data_SH1_01322 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 37.8343 _cell_length_b 13.3516 _cell_length_c 14.0003 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375115940 0.202099120 0.233282280 C2 C 0.408915730 0.191690960 0.292942520 C3 C 0.430458980 0.110819620 0.256710880 C4 C 0.461913930 0.088518390 0.299625810 C5 C 0.473309700 0.145486030 0.380261920 C6 C 0.451767280 0.226990990 0.417122490 C7 C 0.418856500 0.247477330 0.369357650 C8 C 0.379659690 0.118538540 0.159122990 C9 C 0.412545760 0.066030140 0.174764880 C10 C 0.421868150 -0.011607700 0.116428980 C11 C 0.398965630 -0.040388860 0.040151980 C12 C 0.365824700 0.012113140 0.023976910 C13 C 0.357221660 0.093368940 0.087440410 C14 C 0.341197590 0.191961090 0.292488660 C15 C 0.319711350 0.280827440 0.282676490 C16 C 0.288168730 0.287583130 0.329712030 C17 C 0.276622700 0.206483450 0.388421390 C18 C 0.298107110 0.116804990 0.398631450 C19 C 0.331117710 0.113405970 0.347596950 C20 C 0.370696820 0.306224450 0.188586520 C21 C 0.337775310 0.350796560 0.219056380 C22 C 0.328551880 0.444007360 0.187487730 C23 C 0.351596190 0.496892300 0.124399420 C24 C 0.384772790 0.452505690 0.093427000 C25 C 0.393263790 0.354131920 0.128712820 C26 C 0.406901360 0.504372380 0.032323450 C27 C 0.398903730 0.602322140 -0.003529820 C28 C 0.343593350 0.591405500 0.090260430 C29 C 0.286678260 0.038688970 0.455663010 C30 C 0.253914710 0.040709800 0.506997860 C31 C 0.244941300 0.209283610 0.437617260 C32 C 0.463047790 0.281686820 0.495264030 C33 C 0.495711000 0.262406270 0.543729900 C34 C 0.504892230 0.126179010 0.426456780 C35 C 0.343837250 -0.016358780 -0.050107080 C36 C 0.351949180 -0.097018280 -0.113987640 C37 C 0.407076130 -0.118377730 -0.021046220 H1 H 0.478581250 0.028149630 0.273795700 H2 H 0.402445700 0.307990120 0.395850750 H3 H 0.446422530 -0.052254520 0.126662880 H4 H 0.332613670 0.133383370 0.076467590 H5 H 0.271541540 0.353512780 0.323535470 H6 H 0.347491350 0.047126400 0.354363380 H7 H 0.303973950 0.479138730 0.209313930 H8 H 0.417894560 0.319844990 0.106366880 H9 H 0.227286570 0.273091260 0.434124970 H10 H 0.302467190 -0.028391520 0.463741460 H11 H 0.431654590 0.472015850 0.008839480 H12 H 0.319455670 0.630096630 0.109625350 H13 H 0.359697840 0.708640720 0.006342910 H14 H 0.211493060 0.134584500 0.528122630 H15 H 0.391185710 -0.201059880 -0.136695070 H16 H 0.431195660 -0.161567070 -0.014238350 H17 H 0.319112230 0.022220810 -0.062763850 H18 H 0.538127840 0.166314790 0.535563950 H19 H 0.522579510 0.066908180 0.403837390 H20 H 0.447215220 0.342502410 0.523263300 N1 N 0.234736910 0.131888810 0.492337920 N2 N 0.365769390 0.639433670 0.030989390 N3 N 0.514954040 0.180978000 0.502167390 N4 N 0.385036440 -0.143831320 -0.092221200 O1 O 0.416279250 0.654880590 -0.057379200 O2 O 0.241203890 -0.023271730 0.559089130 O3 O 0.508294220 0.305407920 0.612860080 O4 O 0.334701600 -0.128599840 -0.181339830 #END data_SH1_01323 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2636 _cell_length_b 8.45 _cell_length_c 27.9153 _cell_angle_alpha 90.0 _cell_angle_beta 88.4376 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.778119210 0.559876880 0.381304340 C2 C 0.724556340 0.683980760 0.352743770 C3 C 0.717443270 0.634615400 0.303422400 C4 C 0.672191220 0.728299190 0.271555730 C5 C 0.632120420 0.874840800 0.287276710 C6 C 0.639000160 0.925295430 0.336862900 C7 C 0.687380170 0.822323180 0.369010660 C8 C 0.800831010 0.434388780 0.343026090 C9 C 0.764143210 0.481777150 0.297472530 C10 C 0.776588880 0.386618080 0.258255560 C11 C 0.825926740 0.240503420 0.262587680 C12 C 0.863049620 0.192034950 0.308321070 C13 C 0.848069440 0.296507600 0.348540010 C14 C 0.865492170 0.626494950 0.404991510 C15 C 0.859465570 0.601995990 0.456206360 C16 C 0.930297260 0.652640050 0.484384550 C17 C 1.010052070 0.729664390 0.462941170 C18 C 1.016604570 0.754721560 0.411418990 C19 C 0.940114300 0.699171970 0.383324750 C20 C 0.721576540 0.494668900 0.424458890 C21 C 0.771339430 0.521279460 0.468127240 C22 C 0.733284030 0.472197660 0.511035950 C23 C 0.644291700 0.394704000 0.512421120 C24 C 0.593800780 0.367511000 0.468616090 C25 C 0.636924290 0.421465450 0.424339690 C26 C 0.507650060 0.292363990 0.470358290 C27 C 0.463625600 0.237856780 0.514073240 C28 C 0.602493040 0.342610560 0.554834390 C29 C 1.094156630 0.829437090 0.391014030 C30 C 1.170947730 0.885534950 0.418384250 C31 C 1.083757500 0.783279350 0.489728280 C32 C 0.599955150 1.067448400 0.351714560 C33 C 0.551557810 1.171479550 0.320249700 C34 C 0.585565630 0.974275560 0.256574300 C35 C 0.910719700 0.050281230 0.312127370 C36 C 0.926316990 -0.055216970 0.272510080 C37 C 0.840556820 0.139643340 0.224091240 H1 H 0.665887900 0.693914630 0.234319070 H2 H 0.693193360 0.858014660 0.406123710 H3 H 0.749720100 0.419500890 0.223638710 H4 H 0.875260320 0.262312800 0.382930280 H5 H 0.927463850 0.635679730 0.522938330 H6 H 0.943779520 0.716840300 0.344844160 H7 H 0.769239950 0.490765230 0.544342160 H8 H 0.600295500 0.402188030 0.391311050 H9 H 1.084737990 0.769590350 0.528309720 H10 H 1.099727660 0.848660370 0.352703310 H11 H 0.469489100 0.271546640 0.437964200 H12 H 0.635108600 0.357929290 0.589136100 H13 H 0.488601680 0.232319160 0.586308550 H14 H 1.211591660 0.894248210 0.488500220 H15 H 0.897620810 -0.070251490 0.200810210 H16 H 0.815355000 0.166328370 0.188720480 H17 H 0.938630370 0.013101520 0.345999820 H18 H 0.514570170 1.183568000 0.249605270 H19 H 0.577131550 0.946076190 0.219067580 H20 H 0.604677820 1.106102470 0.388540700 N1 N 1.157927100 0.855345960 0.468603260 N2 N 0.518701980 0.270070690 0.555079470 N3 N 0.548549550 1.111470560 0.272341500 N4 N 0.887216320 0.002890160 0.229200050 O1 O 0.388359240 0.170576870 0.519937650 O2 O 1.242457150 0.952656760 0.404392090 O3 O 0.514556940 1.298849540 0.329266590 O4 O 0.967079430 -0.182396640 0.271619990 #END data_SH1_01324 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 13.1705 _cell_length_b 22.8906 _cell_length_c 11.7041 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.826460340 0.793063080 0.053251870 C2 C 0.820166730 0.732771620 0.109971770 C3 C 0.901555600 0.725698630 0.191578590 C4 C 0.910208810 0.674911780 0.252080200 C5 C 0.838512150 0.629026340 0.234156990 C6 C 0.756394930 0.635833540 0.152167550 C7 C 0.750618760 0.690181640 0.090618710 C8 C 0.920129400 0.819658010 0.111180660 C9 C 0.962762180 0.778903410 0.192324610 C10 C 1.047036490 0.793855170 0.253749840 C11 C 1.092524090 0.849847440 0.237262380 C12 C 1.050036160 0.891091690 0.155741710 C13 C 0.961208510 0.873226120 0.093162090 C14 C 0.835505750 0.790085560 -0.077260380 C15 C 0.753012110 0.821660330 -0.130252360 C16 C 0.746438330 0.824567880 -0.246589470 C17 C 0.821409560 0.796289260 -0.315203390 C18 C 0.904656340 0.764433650 -0.262466170 C19 C 0.908135180 0.762673190 -0.139579190 C20 C 0.730017780 0.829727750 0.069125250 C21 C 0.688415900 0.845932870 -0.040615520 C22 C 0.602025250 0.878829740 -0.046202070 C23 C 0.553296270 0.897016240 0.056811130 C24 C 0.594729420 0.880873460 0.167569290 C25 C 0.685895360 0.846184660 0.168807580 C26 C 0.546931530 0.898709580 0.266816690 C27 C 0.456161610 0.933235860 0.267292630 C28 C 0.465708160 0.930336130 0.056197270 C29 C 0.976867640 0.737205430 -0.329705070 C30 C 0.974665690 0.738472250 -0.452100290 C31 C 0.818500490 0.797823390 -0.433278050 C32 C 0.687371480 0.591119520 0.135453280 C33 C 0.691893100 0.536731740 0.195889950 C34 C 0.843648920 0.576720130 0.293002720 C35 C 1.094675480 0.945208960 0.140436220 C36 C 1.183081900 0.963760190 0.201916340 C37 C 1.177856970 0.867266220 0.297096540 H1 H 0.970647080 0.668510020 0.313869390 H2 H 0.689878110 0.696038270 0.029131410 H3 H 1.080526920 0.764036260 0.315220560 H4 H 0.928473820 0.903412260 0.031995740 H5 H 0.685228700 0.848001540 -0.288486050 H6 H 0.969664580 0.739115230 -0.098750500 H7 H 0.569248920 0.891579450 -0.127552290 H8 H 0.717892780 0.833738840 0.250629160 H9 H 0.759246770 0.820535040 -0.479687270 H10 H 1.039135630 0.713386360 -0.291309210 H11 H 0.577140490 0.886931190 0.349689410 H12 H 0.429639000 0.944323380 -0.022396870 H13 H 0.357323950 0.971217220 0.153173630 H14 H 0.887326470 0.772171810 -0.582130990 H15 H 1.281559830 0.932600830 0.324052820 H16 H 1.214504430 0.839343760 0.359464760 H17 H 1.063655530 0.976228250 0.079977870 H18 H 0.779507310 0.496129970 0.317898410 H19 H 0.902273240 0.567903650 0.355640210 H20 H 0.625969310 0.595739280 0.074639070 N1 N 0.890055920 0.770825920 -0.495696550 N2 N 0.421464340 0.946822380 0.154425780 N3 N 0.775166560 0.534298890 0.274414630 N4 N 1.219052610 0.920209560 0.279866290 O1 O 0.407674490 0.951393200 0.348905160 O2 O 1.033772920 0.716213390 -0.519768690 O3 O 0.635620410 0.494471360 0.188285460 O4 O 1.228734440 1.010111250 0.195565390 #END data_SH1_01325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1338 _cell_length_b 13.2297 _cell_length_c 13.748 _cell_angle_alpha 95.6564 _cell_angle_beta 79.3337 _cell_angle_gamma 88.5111 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210600000 0.862267700 0.271788400 C2 C 0.210379550 0.962460140 0.338261550 C3 C 0.098404160 1.009091640 0.364237210 C4 C 0.079204620 1.099414550 0.423310650 C5 C 0.170257740 1.147250910 0.459070790 C6 C 0.283182780 1.100764140 0.433238130 C7 C 0.298969450 1.005588410 0.370805240 C8 C 0.086801910 0.856672030 0.262580930 C9 C 0.022731940 0.944310970 0.317901090 C10 C -0.089964380 0.954590970 0.319726070 C11 C -0.143803040 0.878379000 0.266773290 C12 C -0.079858000 0.789966030 0.210932810 C13 C 0.038631330 0.782722220 0.211366770 C14 C 0.290645620 0.859729690 0.171096510 C15 C 0.371712890 0.775269500 0.158418750 C16 C 0.451318210 0.758846910 0.073456970 C17 C 0.453823470 0.825495470 -0.002465040 C18 C 0.372495360 0.910655050 0.009773720 C19 C 0.290365230 0.924659530 0.100655830 C20 C 0.254588110 0.770217300 0.315235180 C21 C 0.349636390 0.720459970 0.246681410 C22 C 0.401969440 0.636316700 0.270774900 C23 C 0.362223920 0.598030600 0.363860560 C24 C 0.266606080 0.647709760 0.433230820 C25 C 0.214413210 0.736084960 0.404314730 C26 C 0.228797580 0.610014690 0.523195110 C27 C 0.279651960 0.522180650 0.553267250 C28 C 0.411995710 0.513182470 0.392074980 C29 C 0.375656400 0.974741890 -0.064217020 C30 C 0.456749230 0.962026190 -0.155146740 C31 C 0.532488970 0.812446940 -0.089932740 C32 C 0.370774150 1.147735750 0.468258550 C33 C 0.356697240 1.242445720 0.530452220 C34 C 0.155643350 1.238671050 0.519060670 C35 C -0.132822890 0.716593900 0.159913030 C36 C -0.250634900 0.722488590 0.158610550 C37 C -0.257581450 0.884899400 0.266054660 H1 H -0.004113390 1.136003440 0.443892360 H2 H 0.382611510 0.969802210 0.350780010 H3 H -0.139976270 1.019689630 0.360713250 H4 H 0.087669850 0.717317560 0.170129810 H5 H 0.513152630 0.695961110 0.062121790 H6 H 0.229050690 0.987772950 0.111088930 H7 H 0.473520040 0.597556410 0.220590490 H8 H 0.142989230 0.774116900 0.455103850 H9 H 0.596161670 0.751054470 -0.105289490 H10 H 0.315506700 1.038341620 -0.055851410 H11 H 0.157700800 0.646421030 0.575360060 H12 H 0.483607170 0.471481370 0.345034190 H13 H 0.409824960 0.416652100 0.500176390 H14 H 0.590802470 0.866194580 -0.223929440 H15 H -0.389406590 0.817470300 0.215465540 H16 H -0.311607570 0.948101670 0.305591730 H17 H -0.086004260 0.650496490 0.118122440 H18 H 0.231353390 1.348924170 0.595534460 H19 H 0.074444230 1.278609580 0.541960530 H20 H 0.455140450 1.113778540 0.449475720 N1 N 0.532875810 0.876318650 -0.160098560 N2 N 0.372849400 0.478842460 0.480113320 N3 N 0.242826710 1.281961300 0.551625830 N4 N -0.306024720 0.812067840 0.215595480 O1 O 0.253738570 0.482297910 0.630253010 O2 O 0.467585870 1.013416990 -0.225163260 O3 O 0.427256080 1.290647280 0.565544070 O4 O -0.306103800 0.662795630 0.116544820 #END data_SH1_01326 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.8845 _cell_length_b 16.4947 _cell_length_c 16.741 _cell_angle_alpha 90.0 _cell_angle_beta 59.3413 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125414630 0.271449940 0.351350810 C2 C 0.156454280 0.232258940 0.254774590 C3 C 0.217879300 0.227609250 0.219549400 C4 C 0.253840360 0.194594430 0.134138790 C5 C 0.230380130 0.164825770 0.080108070 C6 C 0.168601020 0.169299450 0.115110710 C7 C 0.132574200 0.204618430 0.205495380 C8 C 0.175672580 0.288682180 0.367505640 C9 C 0.229646970 0.262154040 0.288580740 C10 C 0.280146600 0.271818790 0.288464410 C11 C 0.279214890 0.308185550 0.366618990 C12 C 0.225053860 0.335032810 0.446301120 C13 C 0.173059400 0.323486390 0.442987980 C14 C 0.091074600 0.347593500 0.356800540 C15 C 0.030922160 0.337892430 0.427320380 C16 C -0.007535550 0.398865780 0.443770240 C17 C 0.012065840 0.471995510 0.390975510 C18 C 0.072544340 0.482192280 0.319890630 C19 C 0.111311110 0.416152130 0.305249850 C20 C 0.078453210 0.217248130 0.426311710 C21 C 0.023193100 0.258076250 0.469882280 C22 C -0.024816300 0.220430260 0.538919590 C23 C -0.020018930 0.140726520 0.567607250 C24 C 0.035455710 0.099258670 0.524074740 C25 C 0.084717650 0.141551230 0.451686900 C26 C 0.039624240 0.022067090 0.552373790 C27 C -0.008908970 -0.020983360 0.624273070 C28 C -0.067173130 0.099776160 0.637090080 C29 C 0.091077070 0.553264160 0.269158830 C30 C 0.053144430 0.619634910 0.282730470 C31 C -0.024952410 0.535654480 0.404710850 C32 C 0.146327380 0.140300050 0.062215750 C33 C 0.181492380 0.104960670 -0.027867900 C34 C 0.264754670 0.130836890 -0.006757440 C35 C 0.224632370 0.370173690 0.521640910 C36 C 0.275925710 0.382168700 0.526196160 C37 C 0.329007660 0.319454110 0.370221440 H1 H 0.300129410 0.190395360 0.106105080 H2 H 0.086397000 0.208456110 0.232726110 H3 H 0.321255450 0.252405560 0.230048700 H4 H 0.132264790 0.343140560 0.501783630 H5 H -0.052940980 0.393086610 0.496338860 H6 H 0.156569130 0.422669660 0.252521100 H7 H -0.066819110 0.249782790 0.572753730 H8 H 0.126441720 0.111572670 0.418438840 H9 H -0.070665690 0.533283140 0.456174710 H10 H 0.135997510 0.561470620 0.216097140 H11 H 0.080707430 -0.009334200 0.520427580 H12 H -0.110112680 0.126058140 0.673259600 H13 H -0.096173830 -0.004725380 0.713615480 H14 H -0.032742220 0.650079380 0.364552350 H15 H 0.363537500 0.361861210 0.446687050 H16 H 0.371216450 0.301282180 0.313984270 H17 H 0.184555980 0.390364980 0.581296930 H18 H 0.267016520 0.078519390 -0.119628370 H19 H 0.311188570 0.125068030 -0.038204830 H20 H 0.100411000 0.143336610 0.087620570 N1 N -0.005323450 0.603762190 0.354030310 N2 N -0.061404240 0.024820970 0.662668250 N3 N 0.241515270 0.103323380 -0.056068280 N4 N 0.326854390 0.353832980 0.444646960 O1 O -0.010404520 -0.088787720 0.654818070 O2 O 0.064525700 0.684764800 0.242400760 O3 O 0.166751070 0.077540060 -0.080469320 O4 O 0.280780900 0.412269090 0.588566670 #END data_SH1_01327 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.9433 _cell_length_b 14.9355 _cell_length_c 21.5868 _cell_angle_alpha 90.0 _cell_angle_beta 52.3541 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.559575380 0.212659460 0.900752460 C2 C 0.502577850 0.137400060 0.884679240 C3 C 0.545460530 0.051254390 0.888888860 C4 C 0.505876830 -0.025271070 0.876379330 C5 C 0.422129170 -0.019544010 0.859167620 C6 C 0.378569140 0.066925620 0.854838300 C7 C 0.423023670 0.145528480 0.868491010 C8 C 0.639579410 0.160290380 0.914586130 C9 C 0.629344840 0.065270300 0.907206970 C10 C 0.693401280 0.006063340 0.917333310 C11 C 0.770257590 0.038630800 0.935206440 C12 C 0.781012420 0.134174780 0.942722340 C13 C 0.711645130 0.193754820 0.931495540 C14 C 0.630362470 0.280592780 0.833737260 C15 C 0.582080820 0.369570730 0.861736500 C16 C 0.632093180 0.440549180 0.811372780 C17 C 0.732073920 0.426235050 0.731152880 C18 C 0.781153010 0.336869280 0.702555170 C19 C 0.725224650 0.264357850 0.757968910 C20 C 0.465750880 0.272351150 0.970012580 C21 C 0.481280480 0.364523820 0.945182050 C22 C 0.406743610 0.429268360 0.997920680 C23 C 0.313699920 0.405291550 1.077472950 C24 C 0.297531360 0.312660630 1.102890150 C25 C 0.378429510 0.246998840 1.045059260 C26 C 0.207125480 0.290159270 1.180072300 C27 C 0.125755560 0.354557580 1.238449230 C28 C 0.235697870 0.468044060 1.133300250 C29 C 0.878008100 0.323741980 0.624752520 C30 C 0.934839280 0.395058750 0.568746760 C31 C 0.786202560 0.495603720 0.677637030 C32 C 0.297476740 0.071723130 0.838120140 C33 C 0.252233990 -0.005747390 0.824360120 C34 C 0.379092380 -0.094793120 0.845994050 C35 C 0.855695800 0.165008370 0.960053590 C36 C 0.925416080 0.106750810 0.971424400 C37 C 0.837130360 -0.018250090 0.946049320 H1 H 0.536707530 -0.090788440 0.879206970 H2 H 0.391523170 0.210589060 0.865506010 H3 H 0.687297860 -0.065624730 0.912106350 H4 H 0.718531070 0.265228670 0.936871330 H5 H 0.597505190 0.508035900 0.830936440 H6 H 0.760609040 0.197247010 0.737694640 H7 H 0.416524040 0.498975620 0.980755030 H8 H 0.367729920 0.177584950 1.062951970 H9 H 0.755533290 0.564273170 0.693835290 H10 H 0.915225860 0.257499880 0.602872260 H11 H 0.194318620 0.221413580 1.199597060 H12 H 0.241208680 0.538522670 1.119533120 H13 H 0.092219910 0.489994800 1.248225900 H14 H 0.919240450 0.531398810 0.563719550 H15 H 0.957370160 -0.027904260 0.970657910 H16 H 0.834614850 -0.090345880 0.941538610 H17 H 0.864348870 0.235986250 0.965775240 H18 H 0.269297520 -0.142891870 0.820345160 H19 H 0.406696590 -0.161855460 0.848063000 H20 H 0.264487820 0.135743600 0.834763690 N1 N 0.880154870 0.480195350 0.602514500 N2 N 0.148957960 0.443590090 1.207726320 N3 N 0.300345910 -0.087422130 0.829913160 N4 N 0.908698520 0.014243700 0.962822020 O1 O 0.043204400 0.342594520 1.307798220 O2 O 1.020180180 0.391499500 0.499125470 O3 O 0.180995370 -0.009658350 0.809230430 O4 O 0.993866160 0.126182280 0.986812980 #END data_SH1_01328 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.4117 _cell_length_b 12.3797 _cell_length_c 12.2909 _cell_angle_alpha 90.0 _cell_angle_beta 109.1385 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871609940 0.633173040 0.847118470 C2 C 0.957327660 0.596632120 0.807956900 C3 C 0.925588660 0.512666970 0.722065510 C4 C 0.990693760 0.468347790 0.675276200 C5 C 1.089983510 0.505449500 0.711730840 C6 C 1.122455940 0.589933350 0.798136420 C7 C 1.051010280 0.633980480 0.844742370 C8 C 0.787544260 0.561108660 0.774423030 C9 C 0.821623160 0.490919620 0.701525800 C10 C 0.758272170 0.419734210 0.629356580 C11 C 0.658491120 0.415208870 0.626475330 C12 C 0.623668600 0.485603730 0.699599430 C13 C 0.693327280 0.559145450 0.774099770 C14 C 0.892355300 0.620740260 0.977100150 C15 C 0.882873890 0.723709900 1.027785830 C16 C 0.898335630 0.730970870 1.143296830 C17 C 0.923829610 0.636413710 1.213335150 C18 C 0.933497050 0.532501260 1.162919700 C19 C 0.916456350 0.529169810 1.040823370 C20 C 0.849233360 0.754225780 0.828988430 C21 C 0.856472350 0.805448660 0.937092710 C22 C 0.839316530 0.913706450 0.940548630 C23 C 0.814280730 0.975665160 0.836941450 C24 C 0.806856940 0.924663570 0.727821030 C25 C 0.825619180 0.810389870 0.728801620 C26 C 0.782573500 0.985416680 0.627983240 C27 C 0.763654530 1.099204140 0.625309500 C28 C 0.796179960 1.085455020 0.835428330 C29 C 0.958210860 0.441419210 1.231522480 C30 C 0.975455070 0.443149700 1.353162540 C31 C 0.940281590 0.639076640 1.330658550 C32 C 1.218784630 0.625269980 0.832843810 C33 C 1.290924290 0.582411830 0.787458130 C34 C 1.158960650 0.463466980 0.667299180 C35 C 0.526883340 0.480575240 0.696132740 C36 C 0.456501340 0.407927130 0.622570240 C37 C 0.591225250 0.344741470 0.555116840 H1 H 0.968698210 0.405183330 0.610630820 H2 H 1.073903810 0.697052870 0.909263650 H3 H 0.782037030 0.366150230 0.573742290 H4 H 0.668675960 0.612255930 0.829247310 H5 H 0.891678660 0.807349250 1.183468400 H6 H 0.923343910 0.452377000 1.001723130 H7 H 0.844280330 0.954105980 1.020638750 H8 H 0.820411330 0.770977360 0.648221390 H9 H 0.934674070 0.712969670 1.375362570 H10 H 0.965586420 0.363688210 1.194855870 H11 H 0.776856230 0.948248300 0.546317090 H12 H 0.800069520 1.130001570 0.912699860 H13 H 0.759657400 1.222129460 0.736382410 H14 H 0.976091750 0.551553490 1.480324600 H15 H 0.449033370 0.290344870 0.501649250 H16 H 0.610790860 0.289435830 0.497824060 H17 H 0.500218200 0.532611490 0.750203920 H18 H 1.301907170 0.468690360 0.670178120 H19 H 1.141192710 0.400354380 0.602629390 H20 H 1.243708300 0.688109210 0.897093310 N1 N 0.964164850 0.548855970 1.394453180 N2 N 0.772784240 1.141743310 0.736690190 N3 N 1.251874930 0.499900520 0.703189400 N4 N 0.497798840 0.342223640 0.554173360 O1 O 0.741782660 1.160670840 0.542989540 O2 O 0.997535310 0.368478380 1.421879360 O3 O 1.377403800 0.607113630 0.811376040 O4 O 0.369831700 0.396422080 0.612269740 #END data_SH1_01329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3452 _cell_length_b 25.4981 _cell_length_c 12.7705 _cell_angle_alpha 90.0 _cell_angle_beta 115.2373 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.820343790 0.909880730 0.768334430 C2 C 0.846831090 0.967186770 0.751050850 C3 C 0.965634260 0.981539350 0.834472990 C4 C 1.007593530 1.031106940 0.834434560 C5 C 0.933472450 1.068502460 0.751670020 C6 C 0.813805040 1.054337910 0.667442070 C7 C 0.773825290 1.001619340 0.671106340 C8 C 0.936700550 0.893046510 0.870528820 C9 C 1.020667550 0.936139910 0.907628420 C10 C 1.130623750 0.929613030 0.997974030 C11 C 1.161878820 0.880076800 1.055270880 C12 C 1.077827320 0.836526580 1.018409350 C13 C 0.963149640 0.845426960 0.922809130 C14 C 0.709099840 0.903327560 0.791690840 C15 C 0.623129840 0.869321910 0.705868740 C16 C 0.517035080 0.858162410 0.710498680 C17 C 0.491800240 0.880258160 0.800441100 C18 C 0.577902940 0.914514310 0.887122610 C19 C 0.688327640 0.925048320 0.878398920 C20 C 0.788736260 0.875970470 0.660040910 C21 C 0.671891910 0.852571690 0.625252240 C22 C 0.626041700 0.820716860 0.530270740 C23 C 0.694157250 0.810748860 0.465835870 C24 C 0.811822870 0.834161450 0.500333940 C25 C 0.856088420 0.867417060 0.601042760 C26 C 0.877042740 0.824256570 0.437313490 C27 C 0.834480200 0.791279410 0.336866930 C28 C 0.652136830 0.778846670 0.369020110 C29 C 0.552580090 0.935705180 0.973872090 C30 C 0.443193310 0.925678150 0.983957370 C31 C 0.385907620 0.870287700 0.809303250 C32 C 0.742747750 1.090855740 0.587669200 C33 C 0.780976080 1.143495260 0.582693420 C34 C 0.971350500 1.119200740 0.747704470 C35 C 1.108998880 0.788712860 1.074488330 C36 C 1.222676950 0.779114650 1.169772820 C37 C 1.271878560 0.871279380 1.147157310 H1 H 1.096487580 1.042868530 0.896178210 H2 H 0.684836510 0.990354040 0.608949670 H3 H 1.195299310 0.961356840 1.027508600 H4 H 0.899319040 0.813400390 0.894126780 H5 H 0.450963720 0.832739420 0.647082720 H6 H 0.753603000 0.950512780 0.942277340 H7 H 0.538508370 0.802666860 0.502339530 H8 H 0.943673220 0.885211100 0.628064870 H9 H 0.316769940 0.845230460 0.748512750 H10 H 0.616055440 0.961244870 1.038817140 H11 H 0.964708040 0.841487520 0.462249240 H12 H 0.565482050 0.759811580 0.337164490 H13 H 0.686652760 0.746743680 0.239218580 H14 H 0.286737940 0.884092850 0.900657480 H15 H 1.379659420 0.818180630 1.266688720 H16 H 1.339872720 0.901494190 1.180316210 H17 H 1.047100910 0.756046070 1.047737810 H18 H 0.928194770 1.190618690 0.666624380 H19 H 1.059106930 1.133112510 0.807130610 H20 H 0.653548260 1.080716280 0.524604490 N1 N 0.364540590 0.891605020 0.894834030 N2 N 0.718137280 0.770158940 0.310034820 N3 N 0.899717930 1.153567920 0.668902040 N4 N 1.298888890 0.824273050 1.199444080 O1 O 0.883762400 0.779797020 0.274887950 O2 O 0.411279290 0.942085560 1.056255550 O3 O 0.726455780 1.178842810 0.516622530 O4 O 1.259815430 0.738850860 1.225524850 #END data_SH1_01330 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3751 _cell_length_b 14.4365 _cell_length_c 28.5935 _cell_angle_alpha 90.0 _cell_angle_beta 76.3746 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.774869070 0.758452690 0.467675270 C2 C 0.862432000 0.694375170 0.456990950 C3 C 0.949553000 0.748300910 0.446998000 C4 C 1.036362920 0.704763300 0.436510190 C5 C 1.040381000 0.605936750 0.435492150 C6 C 0.952994250 0.551205250 0.445514050 C7 C 0.863365860 0.600404330 0.456370160 C8 C 0.821293000 0.854717950 0.462714860 C9 C 0.924362520 0.846483990 0.450506060 C10 C 0.980046900 0.924256670 0.444354540 C11 C 0.935827270 1.013424590 0.450060320 C12 C 0.832133400 1.022248860 0.462345530 C13 C 0.776694820 0.938198040 0.468428870 C14 C 0.707937190 0.743232470 0.433786820 C15 C 0.612831370 0.719996460 0.461062090 C16 C 0.541637090 0.703524000 0.437821720 C17 C 0.561802210 0.709423110 0.386567470 C18 C 0.657352570 0.732780360 0.358877820 C19 C 0.729830780 0.749485840 0.385073580 C20 C 0.707819530 0.741462370 0.517213590 C21 C 0.612759960 0.718909180 0.512147130 C22 C 0.541475800 0.701089450 0.552026140 C23 C 0.561505570 0.704884790 0.598585880 C24 C 0.657007770 0.727539140 0.603964030 C25 C 0.729579860 0.745747990 0.560829340 C26 C 0.675643750 0.731017250 0.649222790 C27 C 0.604362200 0.713103740 0.692554950 C28 C 0.492113670 0.687459410 0.640155910 C29 C 0.676117160 0.738318220 0.309251790 C30 C 0.604930510 0.721922760 0.282556810 C31 C 0.492496760 0.693466110 0.361194280 C32 C 0.957688340 0.455529870 0.444428240 C33 C 1.046199640 0.405352030 0.433696270 C34 C 1.126243820 0.558269410 0.425087680 C35 C 0.790033950 1.108937630 0.467791600 C36 C 0.844012940 1.193347860 0.461881130 C37 C 0.988677590 1.094418320 0.444260430 H1 H 1.102838440 0.743675710 0.428872700 H2 H 0.797459730 0.560730650 0.463940160 H3 H 1.057611410 0.919951330 0.435178060 H4 H 0.699265510 0.943429730 0.477592960 H5 H 0.469610550 0.685943030 0.457474110 H6 H 0.801509610 0.766983710 0.365024140 H7 H 0.469481630 0.683987390 0.549192900 H8 H 0.801218560 0.762767680 0.564144300 H9 H 0.419445470 0.675690990 0.378895000 H10 H 0.746986800 0.755657850 0.288303990 H11 H 0.746477980 0.747809480 0.653623760 H12 H 0.419092900 0.670058610 0.639513130 H13 H 0.461711440 0.678632630 0.713746860 H14 H 0.462279820 0.687694750 0.294681880 H15 H 0.984446940 1.236338020 0.445529010 H16 H 1.066246020 1.094339770 0.435100820 H17 H 0.712921300 1.116273450 0.476931510 H18 H 1.191106210 0.430917190 0.416722940 H19 H 1.194765970 0.593447230 0.417188950 H20 H 0.893077780 0.414142700 0.451834650 N1 N 0.513481370 0.699500570 0.312972450 N2 N 0.512974530 0.691506800 0.683490640 N3 N 1.127894800 0.465257550 0.424377810 N4 N 0.945176440 1.177375040 0.449852300 O1 O 0.612451010 0.714142760 0.734143400 O2 O 0.613138010 0.724790650 0.239066400 O3 O 1.059030240 0.321634110 0.431719070 O4 O 0.814890130 1.273145110 0.465753140 #END data_SH1_01331 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.1065 _cell_length_b 23.1449 _cell_length_c 13.2253 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625552570 0.426939450 0.925402360 C2 C 0.552864490 0.480967960 0.934405330 C3 C 0.476568970 0.474908140 1.017740840 C4 C 0.403825160 0.518310050 1.039295180 C5 C 0.403714700 0.569523220 0.979093500 C6 C 0.480267720 0.575928480 0.895101140 C7 C 0.555237410 0.528960640 0.875538240 C8 C 0.582614490 0.389384790 1.012488780 C9 C 0.494790620 0.418830440 1.065558260 C10 C 0.444564520 0.392945940 1.146195050 C11 C 0.479357580 0.336787270 1.177556830 C12 C 0.567694470 0.306888330 1.124506850 C13 C 0.617914290 0.336021600 1.040034070 C14 C 0.617259840 0.397390540 0.821882360 C15 C 0.724946990 0.393992150 0.775169360 C16 C 0.736410190 0.369118050 0.682093600 C17 C 0.641556110 0.346574670 0.631485510 C18 C 0.532910950 0.349838840 0.678039140 C19 C 0.525258620 0.376464150 0.776162560 C20 C 0.749476890 0.440030360 0.932829500 C21 C 0.805907690 0.420103900 0.843104400 C22 C 0.917405140 0.427494270 0.833963880 C23 C 0.977568820 0.454959420 0.913420280 C24 C 0.921331480 0.475124890 1.003948040 C25 C 0.803803590 0.466297350 1.009888050 C26 C 0.980380140 0.501676810 1.080448400 C27 C 1.097346120 0.510844850 1.075892740 C28 C 1.090462460 0.463570520 0.908169150 C29 C 0.441585120 0.327869300 0.628379930 C30 C 0.447571350 0.301228470 0.530714310 C31 C 0.648359600 0.320943810 0.537232530 C32 C 0.479464990 0.625703100 0.837266520 C33 C 0.405479430 0.672893430 0.855575990 C34 C 0.331910310 0.614789080 0.997494100 C35 C 0.600765180 0.252511350 1.155505710 C36 C 0.551778740 0.222837020 1.239378670 C37 C 0.431444760 0.308570830 1.258626750 H1 H 0.345684390 0.514821640 1.101469440 H2 H 0.612923250 0.532977440 0.813209920 H3 H 0.378410710 0.414144390 1.187328760 H4 H 0.683918960 0.314384690 0.999560340 H5 H 0.816374920 0.366033290 0.645377080 H6 H 0.444901130 0.379286810 0.812041680 H7 H 0.961733500 0.412916260 0.767345900 H8 H 0.760478680 0.481050510 1.076844660 H9 H 0.725927570 0.316669390 0.497029440 H10 H 0.360352720 0.330076880 0.662366820 H11 H 0.939321370 0.516845250 1.148140240 H12 H 1.138956700 0.449929660 0.843565580 H13 H 1.227637200 0.495679890 0.979560190 H14 H 0.563499410 0.281399630 0.422346480 H15 H 0.430268930 0.235397660 1.345933950 H16 H 0.365136040 0.327618990 1.302426680 H17 H 0.666430990 0.229883470 1.116543350 H18 H 0.280736650 0.695407720 0.953648150 H19 H 0.272147090 0.613700800 1.058465800 H20 H 0.536099050 0.630907660 0.774585810 N1 N 0.557752670 0.300098840 0.491378360 N2 N 1.144955170 0.489544930 0.984049840 N3 N 0.333622600 0.662465240 0.939625620 N4 N 0.465840630 0.255747600 1.286475120 O1 O 1.157733090 0.533597290 1.138299490 O2 O 0.373122880 0.280484170 0.479990710 O3 O 0.397324430 0.718586330 0.809904690 O4 O 0.573981760 0.175140650 1.273351560 #END data_SH1_01332 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.6702 _cell_length_b 12.8452 _cell_length_c 16.1342 _cell_angle_alpha 90.0 _cell_angle_beta 96.5464 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100908470 0.780785460 0.518646250 C2 C 0.126680410 0.705248550 0.575420940 C3 C 0.133285890 0.610251780 0.531038900 C4 C 0.155600170 0.531991110 0.570193820 C5 C 0.172287850 0.544684240 0.654993370 C6 C 0.165767350 0.640080630 0.700059340 C7 C 0.142044790 0.720170140 0.655989360 C8 C 0.093503460 0.718777920 0.437113390 C9 C 0.112972830 0.618538720 0.446346940 C10 C 0.110190230 0.550519890 0.380859520 C11 C 0.087987410 0.579090390 0.303492850 C12 C 0.068312350 0.679845260 0.293740380 C13 C 0.072150160 0.748675720 0.364617280 C14 C 0.062284450 0.812948870 0.553817250 C15 C 0.060675270 0.924759980 0.562596590 C16 C 0.028637840 0.970197280 0.593021460 C17 C -0.003136320 0.906636810 0.615992620 C18 C -0.001723310 0.794050500 0.607323350 C19 C 0.032684840 0.750018410 0.574973080 C20 C 0.121174320 0.886170110 0.508249720 C21 C 0.096736280 0.969595850 0.534696920 C22 C 0.109255110 1.070433340 0.530653020 C23 C 0.146531950 1.092723950 0.500222530 C24 C 0.171286900 1.009161870 0.473492860 C25 C 0.156749230 0.904278300 0.478983270 C26 C 0.207341170 1.031602770 0.444131010 C27 C 0.222302880 1.135467930 0.438218180 C28 C 0.160663770 1.193298030 0.494801340 C29 C -0.032656050 0.733210350 0.629747830 C30 C -0.067131940 0.775612540 0.662056320 C31 C -0.036268860 0.948455460 0.647095010 C32 C 0.182060710 0.651571490 0.782174980 C33 C 0.205743320 0.572746370 0.827061710 C34 C 0.195099250 0.468048410 0.697671540 C35 C 0.046886420 0.706746660 0.218541260 C36 C 0.042732720 0.639293610 0.147326240 C37 C 0.084184840 0.513322650 0.235184790 H1 H 0.161001380 0.459882420 0.538244640 H2 H 0.136869610 0.791849100 0.688600920 H3 H 0.124536570 0.474767340 0.386186680 H4 H 0.057676730 0.824137520 0.358499740 H5 H 0.026710900 1.053996160 0.600223000 H6 H 0.034256480 0.666194430 0.568082430 H7 H 0.091455710 1.134496340 0.550134580 H8 H 0.174808730 0.840963870 0.459316380 H9 H -0.039800490 1.031489560 0.655610500 H10 H -0.031899010 0.649344260 0.623536180 H11 H 0.225993250 0.969985930 0.424082050 H12 H 0.144187370 1.260231060 0.513348490 H13 H 0.205969050 1.285899730 0.462190030 H14 H -0.089877610 0.918089070 0.690937710 H15 H 0.060483190 0.493566540 0.113447630 H16 H 0.097844230 0.436848720 0.236892160 H17 H 0.032129620 0.781543060 0.210625830 H18 H 0.227100330 0.425548090 0.808212900 H19 H 0.201465100 0.394551850 0.668966390 H20 H 0.177389710 0.722260690 0.816283410 N1 N -0.065722250 0.886794450 0.668201840 N2 N 0.195847740 1.211996490 0.465937910 N3 N 0.210427910 0.482092820 0.777438530 N4 N 0.063116390 0.542235910 0.163154720 O1 O 0.253450960 1.164441580 0.413490880 O2 O -0.096044190 0.729911990 0.683778710 O3 O 0.221537080 0.574202090 0.899097330 O4 O 0.024701450 0.654557310 0.078311120 #END data_SH1_01333 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.4369 _cell_length_b 28.8748 _cell_length_c 28.3097 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185265960 0.883484600 0.056002980 C2 C 0.088997000 0.905946140 0.055874880 C3 C 0.097218640 0.955805390 0.056863310 C4 C 0.019443430 0.982746640 0.056929520 C5 C -0.069718090 0.961360970 0.056022840 C6 C -0.078531480 0.911199760 0.055023320 C7 C 0.005523340 0.884376980 0.054990420 C8 C 0.249329550 0.925840030 0.057171360 C9 C 0.195395470 0.967987260 0.057654010 C10 C 0.238923530 1.009979290 0.058695440 C11 C 0.337746860 1.011916840 0.059296360 C12 C 0.392485270 0.969640640 0.058816380 C13 C 0.343297140 0.926285880 0.057722000 C14 C 0.200430720 0.850307090 0.097596590 C15 C 0.223599330 0.804595800 0.080528120 C16 C 0.239996300 0.769546250 0.111838260 C17 C 0.234109140 0.778375760 0.161375540 C18 C 0.210831830 0.824296800 0.178813580 C19 C 0.194184850 0.860024260 0.144377450 C20 C 0.202284220 0.851842280 0.013362990 C21 C 0.224731010 0.805535320 0.028948910 C22 C 0.242523570 0.771645030 -0.003470810 C23 C 0.238783270 0.782268970 -0.052694200 C24 C 0.216240190 0.828797560 -0.068643610 C25 C 0.198083240 0.863255110 -0.033077870 C26 C 0.212791400 0.838716280 -0.116399900 C27 C 0.230639210 0.804887970 -0.152307320 C28 C 0.256144920 0.749325840 -0.087030290 C29 C 0.205318470 0.832478120 0.226861000 C30 C 0.221640710 0.797367060 0.261658890 C31 C 0.250029490 0.744208550 0.194631720 C32 C -0.165214250 0.890839700 0.054155300 C33 C -0.249628510 0.916955940 0.054175260 C34 C -0.150714640 0.986931670 0.056050860 C35 C 0.488157960 0.971905290 0.059401380 C36 C 0.538324380 1.014719920 0.060492580 C37 C 0.385404560 1.053450060 0.060353190 H1 H 0.023742080 1.020268160 0.057663060 H2 H 0.000294300 0.846921050 0.054248900 H3 H 0.200007050 1.042139120 0.059075610 H4 H 0.382971080 0.894400400 0.057352800 H5 H 0.257516560 0.734907440 0.099925590 H6 H 0.176730900 0.894484470 0.156729240 H7 H 0.259545590 0.736593180 0.007319580 H8 H 0.181167090 0.898146260 -0.044315340 H9 H 0.267758480 0.709036530 0.184802890 H10 H 0.188050890 0.866531530 0.240209340 H11 H 0.196078420 0.873234060 -0.128645670 H12 H 0.273451140 0.713814790 -0.078338950 H13 H 0.264931490 0.735941270 -0.157996570 H14 H 0.255782060 0.728259910 0.265126370 H15 H 0.512747470 1.084818920 0.061675410 H16 H 0.350221700 1.086599560 0.060779090 H17 H 0.529548220 0.940647150 0.059052030 H18 H -0.292630120 0.984893820 0.055216160 H19 H -0.150643030 1.024455270 0.056759580 H20 H -0.172544180 0.853537140 0.053405990 N1 N 0.244017170 0.753495100 0.241016570 N2 N 0.252124980 0.760289100 -0.133088710 N3 N -0.233665750 0.965893130 0.055189130 N4 N 0.478413420 1.054242870 0.060894570 O1 O 0.229611540 0.809609070 -0.195195620 O2 O 0.218744380 0.800527560 0.304672750 O3 O -0.329426350 0.902870540 0.053460760 O4 O 0.622031980 1.020922100 0.061088090 #END data_SH1_01334 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.8606 _cell_length_b 8.6662 _cell_length_c 17.7316 _cell_angle_alpha 45.6679 _cell_angle_beta 113.5086 _cell_angle_gamma 108.0516 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264408460 0.256398440 0.777817610 C2 C 0.290412890 0.246048170 0.709824110 C3 C 0.360354680 0.379003200 0.682863780 C4 C 0.393617560 0.393087620 0.622359350 C5 C 0.358895850 0.275919230 0.586068380 C6 C 0.288502370 0.141770950 0.612893110 C7 C 0.255754680 0.132383200 0.676840150 C8 C 0.326965500 0.409455620 0.786798480 C9 C 0.382740080 0.479051810 0.730003750 C10 C 0.443662040 0.616744240 0.727747340 C11 C 0.451805500 0.691116180 0.781731690 C12 C 0.395895040 0.621757920 0.839056430 C13 C 0.332757670 0.476631440 0.839003190 C14 C 0.182273400 0.335466690 0.725392640 C15 C 0.134084240 0.175802490 0.799019990 C16 C 0.058348150 0.213711450 0.768400850 C17 C 0.027260500 0.411548430 0.663498490 C18 C 0.075416720 0.573001550 0.588965830 C19 C 0.154818920 0.525250210 0.625114340 C20 C 0.257981980 0.034578750 0.889256020 C21 C 0.180442350 -0.008445380 0.899357770 C22 C 0.161982620 -0.198193790 0.992712640 C23 C 0.219651000 -0.353168070 1.079922160 C24 C 0.297814260 -0.310979760 1.070339900 C25 C 0.314309410 -0.108644460 0.970324420 C26 C 0.353226700 -0.462176820 1.155284400 C27 C 0.337898170 -0.664402150 1.255412740 C28 C 0.204171660 -0.547820130 1.176191620 C29 C 0.044736260 0.764072760 0.487558720 C30 C -0.034131580 0.814446710 0.450154610 C31 C -0.048956490 0.458391150 0.628299300 C32 C 0.255342120 0.028978770 0.577327920 C33 C 0.287083160 0.036320740 0.513622420 C34 C 0.390065830 0.284266580 0.524619800 C35 C 0.404324440 0.694735750 0.891081590 C36 C 0.466761700 0.839176960 0.892020440 C37 C 0.512315040 0.830541380 0.782071860 H1 H 0.446147740 0.491817730 0.601014360 H2 H 0.203268070 0.033152530 0.697631440 H3 H 0.486344000 0.671417160 0.685662480 H4 H 0.290498490 0.423195820 0.881334740 H5 H 0.020939110 0.096407350 0.822187790 H6 H 0.191597260 0.643751230 0.570618120 H7 H 0.104169320 -0.234398420 1.002334660 H8 H 0.372292220 -0.074390540 0.961727530 H9 H -0.088921560 0.347475010 0.678472740 H10 H 0.080083410 0.885310940 0.431474250 H11 H 0.411574170 -0.432373540 1.148985630 H12 H 0.147557790 -0.592595150 1.190329200 H13 H 0.247691270 -0.832823320 1.327112450 H14 H -0.132556380 0.678784380 0.504066300 H15 H 0.563045510 1.000032000 0.833358600 H16 H 0.556576980 0.890382600 0.741435470 H17 H 0.363035720 0.644099580 0.933978510 H18 H 0.379396700 0.179415390 0.446596620 H19 H 0.442366710 0.380029590 0.500913340 H20 H 0.202952400 -0.071331910 0.596845870 N1 N -0.076658990 0.645826630 0.529180450 N2 N 0.259542620 -0.690646680 1.256887880 N3 N 0.356167420 0.172357470 0.491573080 N4 N 0.518546970 0.897891150 0.833541440 O1 O 0.381882750 -0.809167770 1.335373510 O2 O -0.067346930 0.976556350 0.363015360 O3 O 0.263050850 -0.055644820 0.477941110 O4 O 0.480015910 0.913808560 0.934860320 #END data_SH1_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 25.3863 _cell_length_b 11.7739 _cell_length_c 22.819 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.597005030 0.098281170 0.797494660 C2 C 0.636287860 0.043295480 0.839952440 C3 C 0.669844800 -0.035693780 0.809060460 C4 C 0.707848230 -0.094337410 0.838731340 C5 C 0.714148610 -0.077091110 0.900272810 C6 C 0.680520870 0.002274920 0.931657070 C7 C 0.641087570 0.061954560 0.898381740 C8 C 0.611713460 0.042254450 0.739065230 C9 C 0.654799550 -0.036325830 0.747283200 C10 C 0.674214450 -0.095746260 0.700624630 C11 C 0.651709870 -0.079695360 0.643877440 C12 C 0.608337080 -0.000751390 0.635273920 C13 C 0.589315090 0.059763740 0.685842870 C14 C 0.539328930 0.079313850 0.814941070 C15 C 0.512913820 0.186981090 0.822641360 C16 C 0.460994580 0.189663430 0.838303350 C17 C 0.433114340 0.085681390 0.846971610 C18 C 0.459441380 -0.023002520 0.839296260 C19 C 0.514164920 -0.021204560 0.822783350 C20 C 0.600697480 0.228271790 0.796032850 C21 C 0.550492370 0.278193460 0.811065320 C22 C 0.545003600 0.393577260 0.812426650 C23 C 0.589077880 0.464246080 0.798943520 C24 C 0.639728810 0.414605640 0.783774350 C25 C 0.643449420 0.292609780 0.782954710 C26 C 0.682164390 0.483819860 0.770797460 C27 C 0.679220570 0.605369420 0.771388880 C28 C 0.585760430 0.581478570 0.799658140 C29 C 0.432074930 -0.123211510 0.847795610 C30 C 0.377615690 -0.126699720 0.864238280 C31 C 0.380547170 0.083381390 0.862828730 C32 C 0.686949580 0.018335510 0.991261730 C33 C 0.725964310 -0.040276380 1.025112310 C34 C 0.751949190 -0.134155770 0.932483180 C35 C 0.586830160 0.014166630 0.580130320 C36 C 0.605229630 -0.045288160 0.529294420 C37 C 0.669799180 -0.137573470 0.595131840 H1 H 0.733557590 -0.154148140 0.816548670 H2 H 0.615652660 0.121485680 0.921053740 H3 H 0.706550550 -0.155269980 0.705633510 H4 H 0.556990410 0.118988450 0.680262680 H5 H 0.440250610 0.269412340 0.844365650 H6 H 0.534446980 -0.101444540 0.816867200 H7 H 0.507719460 0.433177440 0.823584040 H8 H 0.680913800 0.254087070 0.771732250 H9 H 0.357864710 0.160280920 0.869477620 H10 H 0.451299130 -0.204556230 0.842191570 H11 H 0.720035740 0.447737080 0.759454190 H12 H 0.549587620 0.625626480 0.810473700 H13 H 0.625083010 0.731677510 0.787430980 H14 H 0.316799640 -0.016584130 0.882303850 H15 H 0.661380700 -0.163559910 0.506804430 H16 H 0.701934280 -0.197982290 0.597515330 H17 H 0.554539180 0.072713790 0.573251540 H18 H 0.784787510 -0.158434580 1.013585900 H19 H 0.778682240 -0.194789050 0.912682920 H20 H 0.662130850 0.077208590 1.015037920 N1 N 0.355300150 -0.015697970 0.870687330 N2 N 0.627867170 0.645879370 0.786793550 N3 N 0.756993860 -0.116270270 0.990340370 N4 N 0.647887320 -0.120792550 0.542265320 O1 O 0.713797290 0.674576070 0.760786000 O2 O 0.349606730 -0.209405180 0.872903330 O3 O 0.735205150 -0.033013080 1.077529440 O4 O 0.589418490 -0.039064770 0.478825390 #END data_SH1_01336 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.8823 _cell_length_b 17.4814 _cell_length_c 28.1308 _cell_angle_alpha 90.0 _cell_angle_beta 68.3133 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265957770 1.240903200 0.134554720 C2 C 0.225616580 1.172162120 0.123978180 C3 C 0.188694160 1.194109190 0.090447750 C4 C 0.149241440 1.141305800 0.076057360 C5 C 0.144760010 1.064544070 0.094325740 C6 C 0.181780010 1.042037010 0.128082100 C7 C 0.222635710 1.099814040 0.142105040 C8 C 0.248126380 1.304440450 0.103486010 C9 C 0.202481490 1.275106250 0.077896900 C10 C 0.180066500 1.322378580 0.047998170 C11 C 0.201994100 1.400703320 0.042230770 C12 C 0.247929680 1.430630270 0.067869630 C13 C 0.270058310 1.378485350 0.098935440 C14 C 0.242642560 1.259908750 0.191619310 C15 C 0.304241260 1.257198330 0.207130270 C16 C 0.295523940 1.272361490 0.256697650 C17 C 0.225357740 1.290851960 0.292938910 C18 C 0.163110970 1.293693090 0.277603610 C19 C 0.175170510 1.277249640 0.224939310 C20 C 0.347449910 1.227080600 0.119133300 C21 C 0.368418090 1.237093750 0.162745040 C22 C 0.438996440 1.227413700 0.157472480 C23 C 0.491710620 1.207392130 0.108731750 C24 C 0.471006670 1.197220620 0.064666030 C25 C 0.395969590 1.208084400 0.072235300 C26 C 0.522487450 1.177819350 0.017633610 C27 C 0.597401330 1.166762680 0.009361910 C28 C 0.563868180 1.196870370 0.101212580 C29 C 0.095392430 1.311665880 0.313005610 C30 C 0.082334410 1.328190540 0.365572820 C31 C 0.213419220 1.306711220 0.343577630 C32 C 0.177080450 0.967545340 0.145560450 C33 C 0.136687260 0.909267270 0.132025760 C34 C 0.105604200 1.008784090 0.080997980 C35 C 0.268860160 1.506576950 0.062024020 C36 C 0.247382880 1.559324140 0.031274250 C37 C 0.180915660 1.451081310 0.012450410 H1 H 0.121006990 1.156336930 0.050910080 H2 H 0.250603240 1.084069930 0.167247570 H3 H 0.145769510 1.301754680 0.028370640 H4 H 0.304319220 1.399790790 0.118347440 H5 H 0.340913490 1.270700450 0.269318380 H6 H 0.129382090 1.279089720 0.212808840 H7 H 0.456137610 1.234601920 0.189629440 H8 H 0.379535840 1.200746120 0.039803770 H9 H 0.256652560 1.305912050 0.358316080 H10 H 0.048708750 1.313940080 0.301986910 H11 H 0.507648630 1.170111440 -0.015407880 H12 H 0.584055290 1.203276600 0.131890060 H13 H 0.665029340 1.170435180 0.049777170 H14 H 0.138576700 1.335473240 0.413860860 H15 H 0.186658070 1.560975550 -0.014179920 H16 H 0.146725420 1.433703460 -0.007999650 H17 H 0.303041300 1.529426280 0.080939500 H18 H 0.073516740 0.896542700 0.088797140 H19 H 0.076366520 1.020491070 0.056040280 H20 H 0.204428480 0.950197060 0.170697310 N1 N 0.146825810 1.323941520 0.376843760 N2 N 0.612292920 1.178037800 0.054935570 N3 N 0.102321420 0.937015740 0.098756540 N4 N 0.202362630 1.524475660 0.007703820 O1 O 0.647305090 1.149694580 -0.030128960 O2 O 0.025356220 1.344619290 0.399999330 O3 O 0.128734010 0.842136940 0.145015620 O4 O 0.262400080 1.627084870 0.023356160 #END data_SH1_01337 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 48.5215 _cell_length_b 26.2059 _cell_length_c 14.466 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590064380 0.335342870 0.674535620 C2 C 0.580564130 0.317658130 0.770445750 C3 C 0.559364680 0.279231140 0.761866970 C4 C 0.547949290 0.258162950 0.839286390 C5 C 0.557081540 0.274331620 0.928431460 C6 C 0.578410480 0.312987820 0.937603100 C7 C 0.589774400 0.333984320 0.853915670 C8 C 0.572026320 0.302913340 0.610281610 C9 C 0.554137960 0.270199860 0.663793290 C10 C 0.536265620 0.237972160 0.620036910 C11 C 0.535393490 0.236844950 0.521394760 C12 C 0.553336080 0.269661280 0.467081300 C13 C 0.571788380 0.302922870 0.516496680 C14 C 0.586633650 0.392903620 0.659212940 C15 C 0.612850700 0.415873000 0.636601790 C16 C 0.614481260 0.467114550 0.620169590 C17 C 0.590178930 0.497703270 0.625467230 C18 C 0.563720410 0.474849120 0.648181500 C19 C 0.563106920 0.420707360 0.664890620 C20 C 0.621037120 0.327893990 0.658224520 C21 C 0.633917370 0.376065700 0.635999830 C22 C 0.661577970 0.378123720 0.618826540 C23 C 0.677614630 0.332495490 0.622991590 C24 C 0.664792920 0.283874410 0.645314530 C25 C 0.635586230 0.283753890 0.662814720 C26 C 0.680514080 0.239911270 0.649178590 C27 C 0.709599800 0.239278830 0.631985850 C28 C 0.705676410 0.332358140 0.606261300 C29 C 0.540309010 0.504818370 0.653126270 C30 C 0.540514220 0.558750090 0.636732970 C31 C 0.590630880 0.549725960 0.609484090 C32 C 0.587103380 0.328378510 1.024266610 C33 C 0.576038950 0.307927500 1.108318020 C34 C 0.546247830 0.254313220 1.009076030 C35 C 0.552328170 0.268266930 0.371581120 C36 C 0.534104410 0.235426630 0.321193410 C37 C 0.517713990 0.204986860 0.473520330 H1 H 0.531996400 0.229238100 0.834715220 H2 H 0.605701500 0.362852170 0.859414940 H3 H 0.522615430 0.213018280 0.658635530 H4 H 0.585320950 0.327669090 0.477140040 H5 H 0.633922880 0.485293770 0.603061120 H6 H 0.543557270 0.403001020 0.681929700 H7 H 0.671746730 0.413824120 0.601983140 H8 H 0.625670720 0.247841040 0.679558280 H9 H 0.609428530 0.569902380 0.592149600 H10 H 0.520514890 0.488186330 0.669971980 H11 H 0.671174200 0.203527920 0.665732560 H12 H 0.716910490 0.366829170 0.589159340 H13 H 0.740799110 0.289114880 0.598325320 H14 H 0.567971060 0.615648020 0.603129390 H15 H 0.504315360 0.181266630 0.346194610 H16 H 0.503638870 0.179287830 0.508385250 H17 H 0.565593970 0.292534270 0.330506870 H18 H 0.547177820 0.255368430 1.150725630 H19 H 0.530296440 0.225370510 1.008723540 H20 H 0.602965750 0.357121250 1.031861440 N1 N 0.567448990 0.577567920 0.614935970 N2 N 0.720254370 0.288860790 0.610670130 N3 N 0.555228260 0.270239460 1.092020380 N4 N 0.517333310 0.204717420 0.380689760 O1 O 0.725469170 0.203084850 0.633421240 O2 O 0.521296610 0.588849570 0.639154800 O3 O 0.582062880 0.318500760 1.188063290 O4 O 0.531426630 0.230954130 0.237605100 #END data_SH1_01338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.1445 _cell_length_b 36.3722 _cell_length_c 14.0819 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259288390 0.623640370 0.118778340 C2 C 0.355016670 0.634527220 0.063216830 C3 C 0.396080250 0.668575670 0.099602780 C4 C 0.481777720 0.683313880 0.060084600 C5 C 0.530307740 0.664899830 -0.017166910 C6 C 0.489416550 0.630620210 -0.054160740 C7 C 0.398986730 0.616239660 -0.010044250 C8 C 0.250076400 0.655106890 0.190768160 C9 C 0.331825980 0.681176090 0.177710760 C10 C 0.338134960 0.711481700 0.234701440 C11 C 0.263639270 0.717190330 0.307014600 C12 C 0.181145110 0.691070020 0.320571460 C13 C 0.177906280 0.659593950 0.258667670 C14 C 0.164880460 0.619292660 0.055769860 C15 C 0.123344420 0.582700700 0.065315070 C16 C 0.038652410 0.572910470 0.015107550 C17 C -0.008371510 0.599004260 -0.046641190 C18 C 0.033003410 0.635884240 -0.056602800 C19 C 0.122341450 0.644826380 -0.002166090 C20 C 0.267201730 0.585629320 0.165348230 C21 C 0.186001370 0.562086950 0.132411060 C22 C 0.178727030 0.526825760 0.165102520 C23 C 0.251685650 0.513445770 0.231807600 C24 C 0.333616770 0.536982050 0.265278340 C25 C 0.337903790 0.573905150 0.228676380 C26 C 0.403884620 0.523748950 0.329879400 C27 C 0.400861810 0.487091970 0.367091330 C28 C 0.247989750 0.478007930 0.267227450 C29 C -0.013129500 0.660946020 -0.116594410 C30 C -0.102057750 0.652551110 -0.171336320 C31 C -0.094201510 0.590586330 -0.099112760 C32 C 0.537000880 0.613011490 -0.129007940 C33 C 0.627033450 0.626899750 -0.173818030 C34 C 0.617182850 0.678571220 -0.059848960 C35 C 0.109399240 0.696857660 0.390822040 C36 C 0.111367020 0.728013010 0.453098110 C37 C 0.266321310 0.747370040 0.366696650 H1 H 0.514138330 0.708853120 0.086106900 H2 H 0.367411950 0.590701690 -0.036691150 H3 H 0.398785720 0.731472660 0.226349500 H4 H 0.116929510 0.639822650 0.267730570 H5 H 0.005965530 0.545602080 0.021013730 H6 H 0.154270610 0.672199540 -0.008696660 H7 H 0.118461700 0.508591020 0.141476020 H8 H 0.398474260 0.591852500 0.252847070 H9 H -0.130096920 0.563790770 -0.096046870 H10 H 0.017051160 0.688466730 -0.124516720 H11 H 0.465159820 0.541039400 0.355244510 H12 H 0.189607530 0.458612170 0.246188710 H13 H 0.314369050 0.440150110 0.355476960 H14 H -0.199705940 0.609275080 -0.194821710 H15 H 0.197780030 0.774231830 0.477518760 H16 H 0.325022150 0.768198150 0.361629520 H17 H 0.047695440 0.677585840 0.401505950 H18 H 0.724853390 0.670882180 -0.163257540 H19 H 0.652811580 0.703923390 -0.036866940 H20 H 0.507193220 0.587484140 -0.157074930 N1 N -0.136858020 0.615678890 -0.156648200 N2 N 0.317651170 0.466149030 0.329914750 N3 N 0.661242040 0.660669380 -0.132422080 N4 N 0.195234250 0.752044520 0.434131280 O1 O 0.458305400 0.472499440 0.423952950 O2 O -0.148973950 0.672293000 -0.226204840 O3 O 0.675271580 0.613834630 -0.239869910 O4 O 0.052602850 0.735929800 0.517137150 #END data_SH1_01339 loop_ _symmetry_equiv_pos_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 13.8469 _cell_length_b 19.7101 _cell_length_c 13.3157 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.921184920 0.126370160 0.756335830 C2 C 0.945749830 0.175321470 0.842148300 C3 C 1.031358800 0.152732680 0.894399570 C4 C 1.066098040 0.189150560 0.973851910 C5 C 1.017375300 0.249480370 1.004793840 C6 C 0.931174180 0.272528080 0.952561070 C7 C 0.897520730 0.232358000 0.869326890 C8 C 1.001902580 0.073421140 0.765170180 C9 C 1.065746880 0.090338250 0.847259350 C10 C 1.142975460 0.049665740 0.868464110 C11 C 1.160101090 -0.009468860 0.809133020 C12 C 1.096150430 -0.026816220 0.726395060 C13 C 1.015814900 0.017684200 0.707154870 C14 C 0.819637230 0.095834260 0.764821730 C15 C 0.763859560 0.111320310 0.676032320 C16 C 0.670868020 0.088841620 0.667939530 C17 C 0.629335620 0.050064310 0.747559200 C18 C 0.685040700 0.034277990 0.837145400 C19 C 0.782680460 0.059147800 0.841995890 C20 C 0.917448720 0.160922650 0.653205840 C21 C 0.823751630 0.151178350 0.607687440 C22 C 0.804757900 0.177949250 0.515149520 C23 C 0.877892410 0.215502930 0.463914180 C24 C 0.972365070 0.225516090 0.509258680 C25 C 0.988733700 0.196274710 0.606854460 C26 C 1.042679710 0.261977150 0.458999530 C27 C 1.027730010 0.291456210 0.361851880 C28 C 0.862619270 0.243721600 0.370161990 C29 C 0.644129930 -0.003318200 0.913815700 C30 C 0.547092230 -0.028493820 0.910345500 C31 C 0.535594980 0.026023900 0.743351640 C32 C 0.884530200 0.331023220 0.983145910 C33 C 0.916933720 0.371655130 1.065794240 C34 C 1.049334790 0.288285870 1.084683870 C35 C 1.113393440 -0.084200530 0.669397530 C36 C 1.192949500 -0.129088620 0.687408680 C37 C 1.237130430 -0.052420990 0.827237940 H1 H 1.130257890 0.173267910 1.014350630 H2 H 0.833346060 0.248770670 0.829478020 H3 H 1.192005290 0.061251710 0.929706290 H4 H 0.967354240 0.005551570 0.645758480 H5 H 0.627445090 0.099789080 0.602040360 H6 H 0.825312000 0.047874530 0.908237030 H7 H 0.734973750 0.171352750 0.479333560 H8 H 1.058761470 0.203217840 0.641827360 H9 H 0.488940170 0.035380400 0.679495770 H10 H 0.684968240 -0.015351410 0.980808570 H11 H 1.113232870 0.269726600 0.492081340 H12 H 0.794454190 0.238776790 0.330854640 H13 H 0.920907990 0.299316800 0.255049860 H14 H 0.429655910 -0.027740610 0.815652190 H15 H 1.308102310 -0.138888330 0.784011050 H16 H 1.288353270 -0.043399530 0.887300760 H17 H 1.066237900 -0.097569850 0.607651460 H18 H 1.025986690 0.372930300 1.170762120 H19 H 1.112906830 0.274903000 1.127817190 H20 H 0.820319540 0.348622830 0.944783990 N1 N 0.498379980 -0.010339390 0.819366510 N2 N 0.932728810 0.278817700 0.323699720 N3 N 1.002066740 0.344817010 1.112160460 N4 N 1.251507820 -0.107706090 0.770205360 O1 O 1.083999670 0.324411890 0.310698730 O2 O 0.503624610 -0.061930210 0.973011240 O3 O 0.881887750 0.423850980 1.099304710 O4 O 1.215181170 -0.180800050 0.642401530 #END data_SH1_01340 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 43.9974 _cell_length_b 13.2584 _cell_length_c 14.193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357923890 0.038182960 0.137772070 C2 C 0.386862770 0.046606390 0.197502230 C3 C 0.405565010 0.128782590 0.164200240 C4 C 0.432542180 0.149663340 0.207661190 C5 C 0.442094560 0.089909680 0.285949180 C6 C 0.423389650 0.007083370 0.319860520 C7 C 0.395170910 -0.011805000 0.271647110 C8 C 0.362099650 0.124317230 0.066811840 C9 C 0.390400860 0.176371910 0.084178210 C10 C 0.398641020 0.256053310 0.028769770 C11 C 0.379154910 0.287426520 -0.046155810 C12 C 0.350636080 0.235394800 -0.064053800 C13 C 0.343001640 0.151905880 -0.003678720 C14 C 0.354100110 -0.065337740 0.091030950 C15 C 0.325668040 -0.110666280 0.119345320 C16 C 0.317696880 -0.203507510 0.085718610 C17 C 0.337589580 -0.255244350 0.022606260 C18 C 0.366241460 -0.210086940 -0.006205930 C19 C 0.373583880 -0.112155660 0.031220380 C20 C 0.328634600 0.047142650 0.195769060 C21 C 0.310075080 -0.041792370 0.183482860 C22 C 0.282837590 -0.049538280 0.229105570 C23 C 0.272876150 0.030587140 0.288816980 C24 C 0.291434060 0.120326440 0.301520380 C25 C 0.319935550 0.124800010 0.251879100 C26 C 0.281575600 0.197484960 0.359521160 C27 C 0.253287510 0.194387420 0.409497300 C28 C 0.245524990 0.026744220 0.336697750 C29 C 0.385340870 -0.260832030 -0.067366530 C30 C 0.378424540 -0.358326650 -0.105332550 C31 C 0.330666530 -0.349319620 -0.013596980 C32 C 0.432854380 -0.050325830 0.395730530 C33 C 0.460858710 -0.032674650 0.444594310 C34 C 0.469174120 0.107666710 0.332556850 C35 C 0.331928980 0.266395720 -0.136797230 C36 C 0.339142250 0.349297950 -0.197611200 C37 C 0.386360200 0.367554120 -0.104401870 H1 H 0.447004200 0.210964060 0.184010870 H2 H 0.380925430 -0.073261790 0.295962130 H3 H 0.419776520 0.296413990 0.040349780 H4 H 0.321823360 0.112199190 -0.015976200 H5 H 0.296470960 -0.239193960 0.105905030 H6 H 0.394858070 -0.077310620 0.010520550 H7 H 0.268475260 -0.115539450 0.221061100 H8 H 0.334074750 0.191151900 0.260496340 H9 H 0.309818260 -0.388519010 0.004067740 H10 H 0.406716540 -0.227888290 -0.089257350 H11 H 0.295214570 0.264599560 0.369462120 H12 H 0.230278270 -0.037192740 0.331346110 H13 H 0.216657510 0.099769430 0.427233350 H14 H 0.344554930 -0.465146690 -0.099022970 H15 H 0.373058280 0.454201940 -0.216679230 H16 H 0.407136020 0.410559960 -0.096159030 H17 H 0.310654510 0.228186760 -0.150717070 H18 H 0.497466020 0.063786710 0.439730350 H19 H 0.484504160 0.167762420 0.312066030 H20 H 0.419103120 -0.112139820 0.421530760 N1 N 0.349807540 -0.396254480 -0.072853590 N2 N 0.236723910 0.103227060 0.392422490 N3 N 0.477594990 0.050241670 0.406009800 N4 N 0.367597650 0.395437400 -0.174351640 O1 O 0.242317770 0.257482890 0.462233750 O2 O 0.393422300 -0.409925230 -0.159427510 O3 O 0.471475270 -0.078062990 0.511905740 O4 O 0.324501950 0.383174040 -0.263561060 #END data_SH1_01341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.4313 _cell_length_b 17.4397 _cell_length_c 13.3557 _cell_angle_alpha 67.3908 _cell_angle_beta 123.7099 _cell_angle_gamma 90.5794 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.309101280 0.292819740 0.066923430 C2 C 0.391997670 0.309586180 0.190962840 C3 C 0.323041920 0.393402510 0.157487260 C4 C 0.379509890 0.421430770 0.253808500 C5 C 0.506718130 0.367504740 0.387328280 C6 C 0.576705820 0.283065470 0.421762340 C7 C 0.512929480 0.256547070 0.316654040 C8 C 0.185459860 0.376008490 -0.040945540 C9 C 0.196566380 0.434072880 0.015484660 C10 C 0.096764050 0.512349390 -0.063645070 C11 C -0.018206200 0.536288840 -0.202019930 C12 C -0.030074620 0.478181380 -0.259512800 C13 C 0.077817260 0.396476790 -0.171908520 C14 C 0.404411450 0.274098870 0.027345400 C15 C 0.404339860 0.191015400 0.028155850 C16 C 0.482726890 0.161507190 -0.004243920 C17 C 0.564424060 0.213174250 -0.038809770 C18 C 0.565002990 0.296864630 -0.039849710 C19 C 0.480658840 0.325000080 -0.004934100 C20 C 0.254554730 0.211571420 0.090368020 C21 C 0.312581710 0.152726110 0.066751630 C22 C 0.277599940 0.075905520 0.082044100 C23 C 0.183632860 0.054247110 0.121408730 C24 C 0.124815170 0.113152020 0.145349920 C25 C 0.164966450 0.193266430 0.127846260 C26 C 0.033918800 0.091542050 0.183457500 C27 C -0.007241140 0.012125510 0.201389950 C28 C 0.144665800 -0.022604700 0.138401610 C29 C 0.644486630 0.346393800 -0.073485410 C30 C 0.729073740 0.319478350 -0.108498380 C31 C 0.645645210 0.186519080 -0.072455830 C32 C 0.699871640 0.231352490 0.551375510 C33 C 0.764906330 0.256634070 0.657294280 C34 C 0.568506680 0.392604810 0.488733140 C35 C -0.141851300 0.501994680 -0.393644700 C36 C -0.250210490 0.583016510 -0.482372730 C37 C -0.122167030 0.614677390 -0.286693930 H1 H 0.329771000 0.484110490 0.231244120 H2 H 0.563643830 0.193776950 0.340487210 H3 H 0.102686970 0.557123610 -0.023699260 H4 H 0.070705590 0.352314420 -0.213030790 H5 H 0.484482770 0.099334450 -0.004382720 H6 H 0.479806290 0.387236010 -0.005156340 H7 H 0.319743560 0.030586930 0.064917000 H8 H 0.122124340 0.237997350 0.145246810 H9 H 0.651423660 0.125137420 -0.074295370 H10 H 0.645644610 0.408778140 -0.074576250 H11 H -0.010444260 0.134922460 0.201528710 H12 H 0.183412080 -0.070244230 0.122727280 H13 H 0.028125230 -0.097749800 0.187744940 H14 H 0.780664470 0.216421050 -0.129067210 H15 H -0.304815240 0.693063830 -0.477764400 H16 H -0.121673090 0.661869430 -0.252385540 H17 H -0.151672360 0.459224170 -0.437431150 H18 H 0.732744840 0.359463400 0.687106500 H19 H 0.523582740 0.454399870 0.472050600 H20 H 0.752799920 0.168394800 0.578063370 N1 N 0.721467150 0.236458090 -0.104563880 N2 N 0.056083410 -0.041309060 0.175519950 N3 N 0.688225550 0.340556560 0.613455070 N4 N -0.229149220 0.635507620 -0.416467990 O1 O -0.086111800 -0.013687820 0.234530480 O2 O 0.802997370 0.357443650 -0.139660920 O3 O 0.872717750 0.216694170 0.774557030 O4 O -0.353045120 0.610803960 -0.601598180 #END data_SH1_01342 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.2265 _cell_length_b 21.1643 _cell_length_c 16.8702 _cell_angle_alpha 90.0 _cell_angle_beta 91.1391 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281988780 0.463810200 0.178074490 C2 C 0.225270630 0.472599580 0.113806640 C3 C 0.174890490 0.422090170 0.117594060 C4 C 0.119690950 0.420736520 0.065379550 C5 C 0.112163970 0.469414680 0.007233820 C6 C 0.162663220 0.520402470 0.003067930 C7 C 0.219869560 0.519664570 0.059427790 C8 C 0.258616680 0.402891590 0.218958290 C9 C 0.195306660 0.379407880 0.181985170 C10 C 0.165331850 0.325319660 0.209331540 C11 C 0.196894190 0.292278370 0.274485970 C12 C 0.260615870 0.315631880 0.311993610 C13 C 0.290122020 0.372811660 0.280951320 C14 C 0.355477290 0.459527910 0.144751150 C15 C 0.399341620 0.508315840 0.178768140 C16 C 0.467228030 0.513082060 0.157131570 C17 C 0.494434310 0.469657070 0.100869190 C18 C 0.450595630 0.420429100 0.066387440 C19 C 0.379448140 0.417427050 0.091144500 C20 C 0.288581330 0.520235970 0.234773480 C21 C 0.358378310 0.545491050 0.233889810 C22 C 0.375652440 0.596192260 0.280358290 C23 C 0.324422920 0.623958580 0.329626200 C24 C 0.254069760 0.598794310 0.330826080 C25 C 0.238519600 0.545326140 0.280790730 C26 C 0.204847760 0.626044980 0.378750500 C27 C 0.219346570 0.679268030 0.428932080 C28 C 0.339029850 0.675324360 0.377815860 C29 C 0.477463510 0.378611260 0.011953170 C30 C 0.548118260 0.380861250 -0.013409520 C31 C 0.562728100 0.472286670 0.076852060 C32 C 0.154889890 0.567309140 -0.053481090 C33 C 0.098316740 0.568837590 -0.110057540 C34 C 0.057334790 0.470389990 -0.047067980 C35 C 0.290754000 0.283273340 0.375062380 C36 C 0.262157940 0.226302890 0.406766560 C37 C 0.168814410 0.237327800 0.304572260 H1 H 0.081135160 0.383321200 0.066982920 H2 H 0.258035740 0.557313310 0.057212370 H3 H 0.117784670 0.306695590 0.182597060 H4 H 0.337635510 0.390932020 0.308175120 H5 H 0.501253610 0.549302820 0.181807740 H6 H 0.345981270 0.381027710 0.066051830 H7 H 0.427707840 0.616049620 0.280772070 H8 H 0.186323970 0.525921030 0.280920900 H9 H 0.599029640 0.507395300 0.099477130 H10 H 0.445278260 0.341796870 -0.014060770 H11 H 0.152335780 0.607681200 0.380083860 H12 H 0.390036060 0.697091480 0.380637900 H13 H 0.300968410 0.738121010 0.458660850 H14 H 0.637022150 0.433093040 0.006566850 H15 H 0.178693580 0.167002510 0.387578120 H16 H 0.121486660 0.216570400 0.280263220 H17 H 0.338181010 0.300250620 0.403400160 H18 H 0.011226570 0.517112900 -0.140672610 H19 H 0.017337780 0.434306850 -0.048253540 H20 H 0.192178590 0.605472340 -0.057089410 N1 N 0.586933420 0.430815850 0.023824000 N2 N 0.289814050 0.700499060 0.423556310 N3 N 0.051553220 0.516772960 -0.101129680 N4 N 0.199615360 0.207224630 0.365932060 O1 O 0.180364010 0.707061240 0.473403840 O2 O 0.577358620 0.346732400 -0.060729020 O3 O 0.086190650 0.607545180 -0.162264530 O4 O 0.284028320 0.193932020 0.461804890 #END data_SH1_01343 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4236 _cell_length_b 14.5132 _cell_length_c 25.1076 _cell_angle_alpha 90.0 _cell_angle_beta 87.4267 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315399750 0.779650070 0.365942980 C2 C 0.330912220 0.875144560 0.340942040 C3 C 0.359144950 0.866443050 0.285225890 C4 C 0.376704860 0.943499560 0.255202300 C5 C 0.367004230 1.032388050 0.279187160 C6 C 0.338611890 1.041681340 0.335240780 C7 C 0.320934800 0.958379410 0.365124490 C8 C 0.337790940 0.715497450 0.318555860 C9 C 0.363351100 0.768686200 0.271517090 C10 C 0.386104290 0.724958460 0.224555750 C11 C 0.384444190 0.626666750 0.222292340 C12 C 0.358788840 0.572679510 0.269474540 C13 C 0.335425760 0.622049670 0.317965370 C14 C 0.375745280 0.761721960 0.413626510 C15 C 0.318093640 0.740404850 0.460555220 C16 C 0.357934850 0.722049530 0.507742020 C17 C 0.456604940 0.724060920 0.510346140 C18 C 0.515072220 0.745456110 0.463275580 C19 C 0.469689580 0.764291010 0.414540120 C20 C 0.217138360 0.766258960 0.390649260 C21 C 0.220972850 0.743186300 0.446486030 C22 C 0.140813570 0.728270310 0.476291130 C23 C 0.053521150 0.735627330 0.451961560 C24 C 0.049121340 0.758821300 0.395784640 C25 C 0.135550090 0.773855500 0.366137620 C26 C -0.035784270 0.765783630 0.372615780 C27 C -0.122510730 0.751076890 0.401471350 C28 C -0.029740020 0.721276500 0.480221490 C29 C 0.610562320 0.747214920 0.466230270 C30 C 0.656971820 0.728669730 0.514366140 C31 C 0.500618440 0.706023600 0.557035010 C32 C 0.329437080 1.128093720 0.358078520 C33 C 0.346725570 1.211760340 0.328985200 C34 C 0.383883410 1.112661890 0.250699660 C35 C 0.357395860 0.477517690 0.266847760 C36 C 0.380425890 0.427180290 0.218959790 C37 C 0.406820780 0.578837220 0.175839650 H1 H 0.398005140 0.938829190 0.213275180 H2 H 0.299690600 0.963974580 0.406978280 H3 H 0.405543340 0.763318770 0.188661040 H4 H 0.316124930 0.582933130 0.353553170 H5 H 0.316181650 0.705854560 0.543561090 H6 H 0.512175380 0.780388380 0.379032060 H7 H 0.141809200 0.710851170 0.518302350 H8 H 0.133618510 0.791204800 0.324193650 H9 H 0.462514090 0.689467840 0.593977590 H10 H 0.654708530 0.763055100 0.431429610 H11 H -0.039831060 0.783010910 0.330835930 H12 H -0.032972200 0.703738370 0.522217720 H13 H -0.171500440 0.718051120 0.477315330 H14 H 0.625225150 0.695100440 0.592700570 H15 H 0.421168730 0.451874680 0.140664730 H16 H 0.426731100 0.613473910 0.138836890 H17 H 0.338401690 0.436687930 0.301732450 H18 H 0.386719360 1.253805010 0.253121730 H19 H 0.405301840 1.112194990 0.208774250 H20 H 0.308341740 1.135776330 0.399763370 N1 N 0.593574060 0.708394500 0.558331330 N2 N -0.110852380 0.728668170 0.456310310 N3 N 0.374212660 1.195370790 0.274291220 N4 N 0.404660990 0.486339940 0.174859850 O1 O -0.201082240 0.755310580 0.385356740 O2 O 0.740150870 0.728255070 0.521678290 O3 O 0.340931890 1.291260420 0.344804300 O4 O 0.381624130 0.343874840 0.211946650 #END data_SH1_01344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.7563 _cell_length_b 60.9355 _cell_length_c 9.0987 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332635960 0.425057770 0.262658940 C2 C 0.342931180 0.442480830 0.381038490 C3 C 0.382006360 0.458334430 0.329660910 C4 C 0.397113470 0.475355050 0.418293750 C5 C 0.374100590 0.477359530 0.561568250 C6 C 0.334747420 0.461466170 0.614021980 C7 C 0.320186560 0.443840710 0.516399520 C8 C 0.370004020 0.432655120 0.138211650 C9 C 0.398581340 0.452318690 0.180966430 C10 C 0.434165820 0.461906760 0.085876990 C11 C 0.442882870 0.452393500 -0.055567860 C12 C 0.414265250 0.432603870 -0.099357930 C13 C 0.377219980 0.423140130 0.004836060 C14 C 0.344418970 0.401614060 0.314947770 C15 C 0.296772060 0.388098870 0.300234890 C16 C 0.298370950 0.366523420 0.340755250 C17 C 0.347290570 0.357454730 0.397531010 C18 C 0.395406720 0.370957710 0.412641880 C19 C 0.391611420 0.393588060 0.368412000 C20 C 0.273180750 0.423483940 0.216465120 C21 C 0.253149770 0.401490730 0.239935580 C22 C 0.200848760 0.396461610 0.205956890 C23 C 0.166238330 0.413035330 0.147307410 C24 C 0.186117220 0.435206540 0.123384390 C25 C 0.241530580 0.439660970 0.160949950 C26 C 0.152257080 0.451136010 0.066544860 C27 C 0.097003770 0.447014060 0.028520360 C28 C 0.112973460 0.408861650 0.111014580 C29 C 0.442579400 0.362011830 0.467743400 C30 C 0.447129640 0.339531330 0.512336950 C31 C 0.351199010 0.335729820 0.440192550 C32 C 0.312711540 0.463557930 0.752975740 C33 C 0.326703080 0.480983100 0.851672930 C34 C 0.387919900 0.494250820 0.655860620 C35 C 0.423000940 0.423525200 -0.236607890 C36 C 0.459702140 0.432707080 -0.341754740 C37 C 0.478415500 0.461403110 -0.156137280 H1 H 0.426381850 0.487479720 0.382303680 H2 H 0.290897420 0.431834650 0.553650050 H3 H 0.456134060 0.476680950 0.115332390 H4 H 0.355520050 0.408379580 -0.025908640 H5 H 0.263142310 0.356024510 0.330804800 H6 H 0.427087730 0.403907300 0.378907420 H7 H 0.184821220 0.380068340 0.222547490 H8 H 0.257059000 0.456103210 0.143838230 H9 H 0.317375990 0.324495810 0.432721620 H10 H 0.478619150 0.371919170 0.479425670 H11 H 0.166649170 0.467688590 0.048317460 H12 H 0.094811160 0.392820220 0.125219570 H13 H 0.042360440 0.421567630 0.029778770 H14 H 0.400238660 0.311704570 0.524223900 H15 H 0.511930020 0.458813670 -0.361410420 H16 H 0.501425220 0.476123370 -0.132749790 H17 H 0.401908990 0.408798720 -0.270284370 H18 H 0.375988520 0.508158100 0.858405380 H19 H 0.416880360 0.506811050 0.625852150 H20 H 0.283388370 0.451818960 0.793079670 N1 N 0.397741140 0.327635090 0.493232320 N2 N 0.081325290 0.424769800 0.056039230 N3 N 0.365631270 0.495732180 0.790069920 N4 N 0.485820250 0.452105570 -0.288443750 O1 O 0.063573680 0.459687580 -0.022042820 O2 O 0.486354150 0.329901280 0.562172500 O3 O 0.310008530 0.484469500 0.975874170 O4 O 0.470605730 0.426176420 -0.465199380 #END data_SH1_01345 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 24.3963 _cell_length_b 13.4851 _cell_length_c 11.9646 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.712916700 0.514370490 0.829480470 C2 C 0.701241500 0.414663110 0.772591910 C3 C 0.746887140 0.386182670 0.702665810 C4 C 0.745036920 0.299349370 0.643996450 C5 C 0.697839680 0.237156350 0.652227560 C6 C 0.651743740 0.265336300 0.722443210 C7 C 0.655723410 0.357536950 0.782545190 C8 C 0.770098610 0.539779970 0.784570410 C9 C 0.789052220 0.462792410 0.710006250 C10 C 0.839299660 0.470613710 0.660410590 C11 C 0.872839400 0.555104900 0.682711700 C12 C 0.854033720 0.632884060 0.757665510 C13 C 0.800783560 0.621123110 0.807782430 C14 C 0.669847700 0.593904530 0.803334440 C15 C 0.645404880 0.630160650 0.905455300 C16 C 0.605828680 0.701722040 0.901291020 C17 C 0.588854870 0.740307850 0.795679510 C18 C 0.613275300 0.704178150 0.692550810 C19 C 0.654796300 0.628739270 0.701474430 C20 C 0.710472070 0.509110970 0.957434550 C21 C 0.670279110 0.578236090 0.999816110 C22 C 0.661434540 0.585639810 1.112242990 C23 C 0.692077920 0.524789800 1.187308800 C24 C 0.732599560 0.455051010 1.145261580 C25 C 0.740374890 0.450101240 1.026120860 C26 C 0.762049700 0.396455090 1.218685370 C27 C 0.754878820 0.400330530 1.337489340 C28 C 0.684798310 0.529186820 1.301830680 C29 C 0.596542680 0.742054030 0.590707020 C30 C 0.555286860 0.817126600 0.580159740 C31 C 0.548998510 0.812780460 0.786546720 C32 C 0.606227900 0.204569660 0.729813030 C33 C 0.601521940 0.112563980 0.670635680 C34 C 0.693765980 0.148509210 0.594708350 C35 C 0.886841380 0.714399540 0.778701550 C36 C 0.939940620 0.727397950 0.729610620 C37 C 0.924022730 0.566843090 0.634826720 H1 H 0.778778260 0.276275820 0.590893090 H2 H 0.621740390 0.379751180 0.835324750 H3 H 0.854483770 0.413812620 0.604085310 H4 H 0.786079600 0.678387880 0.863901140 H5 H 0.586825700 0.730198520 0.976777060 H6 H 0.673463620 0.600895550 0.625445570 H7 H 0.631483310 0.636970900 1.146194570 H8 H 0.770425880 0.398526860 0.993250620 H9 H 0.528641940 0.843937720 0.858985850 H10 H 0.614458620 0.715678420 0.513457890 H11 H 0.792304590 0.344309340 1.188259740 H12 H 0.655503550 0.578975290 1.340386420 H13 H 0.708588730 0.474753500 1.454257960 H14 H 0.504602670 0.900806090 0.680181010 H15 H 0.992137370 0.655091030 0.621857230 H16 H 0.941261660 0.512585110 0.578009690 H17 H 0.873232710 0.772705690 0.834353410 H18 H 0.646236690 0.026657800 0.561581110 H19 H 0.726146280 0.121760240 0.540529720 H20 H 0.571699030 0.224849990 0.781835040 N1 N 0.533829840 0.847731850 0.686087740 N2 N 0.714192790 0.471050290 1.370491270 N3 N 0.648869490 0.091467850 0.604010010 N4 N 0.954702440 0.647094760 0.657313170 O1 O 0.778353380 0.352565330 1.409876900 O2 O 0.537343660 0.855849560 0.495393330 O3 O 0.563639070 0.053292560 0.670699300 O4 O 0.972283060 0.795707140 0.741912220 #END data_SH1_01346 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.5622 _cell_length_b 39.4112 _cell_length_c 13.1941 _cell_angle_alpha 90.0 _cell_angle_beta 138.0984 _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 0.324930410 0.657612780 0.886995770 C2 C 0.360070080 0.631827260 0.897666390 C3 C 0.379870360 0.646739450 0.843914800 C4 C 0.412128850 0.628065540 0.843549290 C5 C 0.426087160 0.593825620 0.896461600 C6 C 0.406311060 0.578647350 0.950733810 C7 C 0.372462660 0.599393060 0.948801950 C8 C 0.326779340 0.688838200 0.821411900 C9 C 0.359488580 0.681649840 0.797231070 C10 C 0.366565590 0.706109990 0.739190920 C11 C 0.341503020 0.738715870 0.702736430 C12 C 0.308525570 0.746133970 0.726766770 C13 C 0.302327780 0.719497960 0.788157020 C14 C 0.264951470 0.645307780 0.789124830 C15 C 0.254795950 0.645144880 0.876719820 C16 C 0.203744120 0.634993760 0.811104400 C17 C 0.160641720 0.624586950 0.655889510 C18 C 0.170558330 0.624686970 0.567019330 C19 C 0.225056380 0.635600180 0.641445160 C20 C 0.347931150 0.664471200 1.039808450 C21 C 0.305607950 0.656878120 1.030223880 C22 C 0.317337980 0.661222990 1.154276220 C23 C 0.371530270 0.673274610 1.292992320 C24 C 0.414336970 0.680970000 1.303486010 C25 C 0.399870150 0.675968930 1.169566830 C26 C 0.466689560 0.692624220 1.438382510 C27 C 0.481860160 0.697755150 1.572823130 C28 C 0.385688170 0.678128710 1.422025540 C29 C 0.128526150 0.614561880 0.416776190 C30 C 0.074038920 0.603618450 0.340778360 C31 C 0.108205350 0.614080560 0.583741810 C32 C 0.420065940 0.545463990 1.001719250 C33 C 0.453695040 0.524427440 1.004490160 C34 C 0.458580890 0.573766610 0.898600410 C35 C 0.284437320 0.777796680 0.691090000 C36 C 0.290139320 0.804617860 0.629905420 C37 C 0.347294530 0.764405950 0.643722350 H1 H 0.427524300 0.638673580 0.803756020 H2 H 0.357343920 0.588499460 0.988864620 H3 H 0.390938060 0.701352570 0.719962230 H4 H 0.277876030 0.724568680 0.806837050 H5 H 0.195054470 0.634638090 0.874428550 H6 H 0.233215660 0.635838170 0.576953400 H7 H 0.286283210 0.655702910 1.150033760 H8 H 0.431263210 0.681579930 1.175270760 H9 H 0.097170250 0.613210320 0.641257200 H10 H 0.135471920 0.614544140 0.349624110 H11 H 0.498849660 0.698425910 1.447404700 H12 H 0.356411860 0.673039730 1.424430480 H13 H 0.447007890 0.692968900 1.644975770 H14 H 0.030156210 0.596767120 0.385657150 H15 H 0.327710810 0.813508380 0.567274230 H16 H 0.371118100 0.761104140 0.622163920 H17 H 0.259813510 0.783579820 0.708536450 H18 H 0.494885970 0.527122550 0.950148460 H19 H 0.475086490 0.583000990 0.860281890 H20 H 0.405564390 0.533924710 1.042354400 N1 N 0.068441730 0.604427170 0.437588090 N2 N 0.436998690 0.689490830 1.551009550 N3 N 0.471060540 0.541630450 0.948982990 N4 N 0.323257320 0.794841410 0.610478830 O1 O 0.526423820 0.707852070 1.697317850 O2 O 0.033975940 0.594180620 0.209611750 O3 O 0.468411750 0.495023760 1.046682970 O4 O 0.270918390 0.833355960 0.594371080 #END data_SH1_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 30.026 _cell_length_b 14.4038 _cell_length_c 36.2811 _cell_angle_alpha 90.0 _cell_angle_beta 130.4832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349331560 0.932156500 0.718295040 C2 C 0.366162470 0.835477320 0.713140660 C3 C 0.403499240 0.843308590 0.701203400 C4 C 0.423679260 0.765129770 0.694933120 C5 C 0.407665610 0.675935050 0.700236100 C6 C 0.370104730 0.667513080 0.712248860 C7 C 0.350017660 0.751985200 0.718481730 C8 C 0.381041700 0.996022320 0.708025490 C9 C 0.412613570 0.941615450 0.698074340 C10 C 0.444056080 0.984900550 0.687939870 C11 C 0.445498830 1.083939580 0.687258390 C12 C 0.413829820 1.139153730 0.697238070 C13 C 0.381362280 1.090206580 0.707705720 C14 C 0.282981030 0.948274640 0.683936590 C15 C 0.264841420 0.971622900 0.711198120 C16 C 0.207190860 0.988834460 0.687569500 C17 C 0.165137280 0.983617560 0.635923720 C18 C 0.183073190 0.960164210 0.608244980 C19 C 0.244321940 0.942648450 0.634858600 C20 C 0.367144720 0.948829270 0.768084100 C21 C 0.316377410 0.971959240 0.762724720 C22 C 0.322402050 0.989583700 0.802761300 C23 C 0.379022780 0.984990780 0.849776360 C24 C 0.430317690 0.961756860 0.855451160 C25 C 0.421627370 0.943810540 0.812133270 C26 C 0.484953640 0.957484570 0.901151120 C27 C 0.494461760 0.975110470 0.944672110 C28 C 0.387659660 1.002145950 0.891524870 C29 C 0.141991830 0.955304650 0.558237380 C30 C 0.080857990 0.972495250 0.531124130 C31 C 0.106244260 1.000373720 0.610147480 C32 C 0.354853870 0.580794580 0.717296040 C33 C 0.374409450 0.495968030 0.711230390 C34 C 0.426813530 0.594538680 0.694294480 C35 C 0.415521830 1.235032010 0.696489480 C36 C 0.447583420 1.284964200 0.686147380 C37 C 0.476596920 1.131367790 0.677223990 H1 H 0.451776690 0.769130230 0.685953430 H2 H 0.321973270 0.747051560 0.727451720 H3 H 0.468147210 0.945628560 0.680342750 H4 H 0.357475080 1.130235570 0.715234120 H5 H 0.192438850 1.006506410 0.707203090 H6 H 0.258504680 0.925051190 0.614824150 H7 H 0.284966370 1.007107500 0.799714880 H8 H 0.459380700 0.926387380 0.815663820 H9 H 0.089031450 1.018291330 0.627809270 H10 H 0.154881760 0.937912920 0.537293680 H11 H 0.523414790 0.940252770 0.905775790 H12 H 0.351940840 1.019926350 0.890685720 H13 H 0.447342370 1.009979390 0.965674930 H14 H 0.024594690 1.007354490 0.542978340 H15 H 0.500074520 1.258751510 0.669441110 H16 H 0.501423240 1.095830130 0.669376280 H17 H 0.392106070 1.276776190 0.703865940 H18 H 0.425285240 0.452307530 0.695080880 H19 H 0.454913580 0.594302160 0.685324370 H20 H 0.326923210 0.573753890 0.726232680 N1 N 0.067646060 0.994979200 0.561562260 N2 N 0.441421570 0.997318350 0.935290090 N3 N 0.411056440 0.511566110 0.699497820 N4 N 0.477187580 1.224588070 0.676833750 O1 O 0.540326890 0.973383520 0.986642500 O2 O 0.040896210 0.970224230 0.487279140 O3 O 0.363861070 0.416098990 0.714766670 O4 O 0.452220650 1.368817070 0.684479420 #END data_SH1_01348 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6947 _cell_length_b 20.8331 _cell_length_c 25.4293 _cell_angle_alpha 90.0 _cell_angle_beta 99.4041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058077490 0.940437760 0.792923420 C2 C -0.053315460 0.983466700 0.818053900 C3 C -0.009448470 1.050064250 0.814807300 C4 C -0.093599760 1.096762960 0.834926830 C5 C -0.224743540 1.079355740 0.859106950 C6 C -0.269591170 1.012425650 0.862515380 C7 C -0.177132920 0.965069900 0.840718030 C8 C 0.170227890 0.989574610 0.774983500 C9 C 0.127428110 1.053804860 0.788430740 C10 C 0.212392060 1.105124570 0.775958730 C11 C 0.343319660 1.094877360 0.749627830 C12 C 0.387090020 1.030367230 0.735969860 C13 C 0.293806930 0.977935130 0.749981610 C14 C 0.140364740 0.889899420 0.831473440 C15 C 0.107700130 0.826211570 0.810042170 C16 C 0.169817520 0.773832090 0.838110870 C17 C 0.266924530 0.782438860 0.888595540 C18 C 0.300319400 0.846394820 0.910415310 C19 C 0.232038710 0.899990070 0.879280270 C20 C -0.025010290 0.898809820 0.747182980 C21 C 0.006430540 0.831667450 0.758429050 C22 C -0.056582420 0.786027260 0.722726790 C23 C -0.153408950 0.805077020 0.674391460 C24 C -0.185564500 0.872563540 0.662801410 C25 C -0.116368020 0.918757930 0.701707010 C26 C -0.279514120 0.890494160 0.615873340 C27 C -0.349403430 0.845223550 0.576686910 C28 C -0.220228770 0.760940490 0.636863590 C29 C 0.394522290 0.854197240 0.959343480 C30 C 0.463491080 0.801451360 0.990901660 C31 C 0.332872710 0.731156930 0.918692750 C32 C -0.396792420 0.996086970 0.886019400 C33 C -0.490186040 1.042530430 0.907929830 C34 C -0.314017920 1.124613550 0.880118610 C35 C 0.514093220 1.020974840 0.710466060 C36 C 0.608304170 1.072546310 0.696206950 C37 C 0.433397650 1.145036220 0.736067440 H1 H -0.063064220 1.147126900 0.832986490 H2 H -0.208853310 0.914916530 0.842900600 H3 H 0.182667370 1.153843090 0.785623440 H4 H 0.324710260 0.929490130 0.740111020 H5 H 0.147064050 0.725490180 0.822895890 H6 H 0.255646340 0.948043860 0.894920850 H7 H -0.034761030 0.735284570 0.730229810 H8 H -0.139047960 0.969306000 0.693737250 H9 H 0.314231670 0.681888620 0.905513660 H10 H 0.420114200 0.901590510 0.975940240 H11 H -0.304183370 0.940593100 0.606861120 H12 H -0.202530120 0.709713030 0.642221370 H13 H -0.359344160 0.747565340 0.564473690 H14 H 0.471597430 0.702826710 0.987837340 H15 H 0.621271740 1.171016750 0.701526850 H16 H 0.409239030 1.194610960 0.744723560 H17 H 0.547660770 0.973157780 0.700123770 H18 H -0.501514340 1.140338410 0.917929480 H19 H -0.289027740 1.175531170 0.879302020 H20 H -0.431164470 0.946415400 0.888758910 N1 N 0.423787640 0.740665350 0.966059730 N2 N -0.310866220 0.780222170 0.591736530 N3 N -0.436778360 1.106867990 0.902642120 N4 N 0.555928490 1.133993420 0.711302970 O1 O -0.433704490 0.855369130 0.534147650 O2 O 0.547872080 0.802514040 1.034316500 O3 O -0.604200640 1.033810940 0.929464660 O4 O 0.722232440 1.070056620 0.673807000 #END data_SH1_01349 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.1196 _cell_length_b 20.6817 _cell_length_c 18.8133 _cell_angle_alpha 90.0 _cell_angle_beta 45.8135 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369798660 0.876994190 0.893775030 C2 C 0.478227450 0.906140910 0.794652550 C3 C 0.471975180 0.975909880 0.799253900 C4 C 0.560081010 1.011730850 0.718514610 C5 C 0.658044180 0.979849020 0.629853110 C6 C 0.664939630 0.909645110 0.624676610 C7 C 0.569858630 0.874132930 0.711766710 C8 C 0.300970450 0.937567060 0.955460370 C9 C 0.363438590 0.995153370 0.897723820 C10 C 0.317442960 1.054749900 0.938651140 C11 C 0.207591950 1.059711670 1.038540010 C12 C 0.144220740 1.001963750 1.097100010 C13 C 0.196429560 0.940336210 1.050541700 C14 C 0.303207660 0.831398580 0.883950490 C15 C 0.293302830 0.767996340 0.921536140 C16 C 0.236863810 0.719729020 0.919828780 C17 C 0.187891280 0.732337290 0.880788020 C18 C 0.197513840 0.796032880 0.842836340 C19 C 0.257828960 0.845213830 0.846299030 C20 C 0.396820480 0.832865670 0.941018220 C21 C 0.350628870 0.768893890 0.956477420 C22 C 0.365023130 0.721733260 0.997939920 C23 C 0.425836690 0.736053330 1.025782530 C24 C 0.472564720 0.800329080 1.010450240 C25 C 0.455050310 0.848299740 0.966517580 C26 C 0.531335660 0.813684230 1.037670110 C27 C 0.549629650 0.766581640 1.081473760 C28 C 0.442956580 0.690188200 1.068005930 C29 C 0.149766110 0.807732490 0.805193460 C30 C 0.089448900 0.759407350 0.801125090 C31 C 0.129842380 0.685306880 0.877264370 C32 C 0.760198410 0.879251260 0.538444300 C33 C 0.855635510 0.913769230 0.451041480 C34 C 0.749647950 1.013683750 0.545951320 C35 C 0.037899210 1.007309990 1.193777970 C36 C -0.015431170 1.068206130 1.241365950 C37 C 0.156973930 1.118762250 1.083681460 H1 H 0.557476740 1.064192260 0.720065380 H2 H 0.573506400 0.821741750 0.709271820 H3 H 0.362620040 1.098741390 0.896861210 H4 H 0.150423910 0.896744880 1.093076900 H5 H 0.228239870 0.671692360 0.947603000 H6 H 0.265867290 0.893006510 0.818315080 H7 H 0.331166790 0.673302200 1.010334290 H8 H 0.489283860 0.896505140 0.954534210 H9 H 0.118581540 0.636548680 0.903916290 H10 H 0.156435580 0.854970290 0.776770200 H11 H 0.566458420 0.861364690 1.026578080 H12 H 0.411130150 0.641105000 1.082095170 H13 H 0.512665120 0.671107460 1.124339220 H14 H 0.042252670 0.663783800 0.837837890 H15 H 0.017094920 1.165448540 1.210240960 H16 H 0.198047520 1.164220240 1.045593260 H17 H -0.009977760 0.964633360 1.238004900 H18 H 0.907426910 1.007597570 0.402440770 H19 H 0.751748210 1.066051480 0.543223600 H20 H 0.766191310 0.827026120 0.533810500 N1 N 0.084620240 0.698523200 0.840136840 N2 N 0.500516610 0.705002330 1.093466230 N3 N 0.840717490 0.982428270 0.463548440 N4 N 0.053531730 1.121993610 1.177773200 O1 O 0.599787530 0.772780730 1.108282200 O2 O 0.044116170 0.764117760 0.769756950 O3 O 0.943602580 0.892289240 0.371312950 O4 O -0.108215190 1.078774080 1.325635490 #END data_SH1_01350 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3549 _cell_length_b 36.4553 _cell_length_c 9.1154 _cell_angle_alpha 90.0 _cell_angle_beta 46.3981 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247829440 0.377767860 0.743110810 C2 C 0.148826760 0.408059570 0.792144740 C3 C 0.007015770 0.396420190 0.953330570 C4 C -0.098491590 0.419354000 1.021024040 C5 C -0.067746740 0.454782680 0.931665830 C6 C 0.074732740 0.466685800 0.769381620 C7 C 0.182102150 0.441500740 0.703561710 C8 C 0.147410980 0.347591010 0.893497440 C9 C 0.006148360 0.359394270 1.015401770 C10 C -0.100428830 0.336581000 1.159790700 C11 C -0.071338580 0.301116360 1.189294960 C12 C 0.070580860 0.289049590 1.067167060 C13 C 0.179124580 0.314111370 0.917075910 C14 C 0.348562290 0.365221220 0.521459700 C15 C 0.489702870 0.370002190 0.427173380 C16 C 0.596515700 0.360498550 0.228862130 C17 C 0.567791230 0.345854500 0.115830480 C18 C 0.425996130 0.340962860 0.209724390 C19 C 0.317193620 0.351401650 0.419022500 C20 C 0.346518280 0.390209910 0.765343720 C21 C 0.488451590 0.385304890 0.576509690 C22 C 0.593722100 0.394710080 0.562708330 C23 C 0.562607900 0.409374550 0.735596810 C24 C 0.420005220 0.414387930 0.926155150 C25 C 0.312894940 0.404048260 0.932801610 C26 C 0.391009180 0.428617340 1.092674280 C27 C 0.496192120 0.439065060 1.088960390 C28 C 0.665018630 0.419361370 0.730187000 C29 C 0.399315070 0.326754330 0.098899250 C30 C 0.506207280 0.316214960 -0.109503040 C31 C 0.671835630 0.335771830 -0.085244150 C32 C 0.103371690 0.501052550 0.683869440 C33 C -0.002073570 0.526488160 0.747340940 C34 C -0.170408220 0.479099230 0.994204590 C35 C 0.097615190 0.254648870 1.096984370 C36 C -0.009017400 0.229333370 1.245577220 C37 C -0.175133620 0.276915300 1.333191430 H1 H -0.205874670 0.411265900 1.141877320 H2 H 0.288968150 0.449909250 0.582709480 H3 H -0.207431360 0.344792420 1.253338280 H4 H 0.285596970 0.305582310 0.824579060 H5 H 0.703434180 0.363820180 0.154514230 H6 H 0.210807530 0.347951720 0.491564140 H7 H 0.701189910 0.391296050 0.422630250 H8 H 0.205940010 0.407589520 1.073650050 H9 H 0.780331190 0.338468940 -0.167169520 H10 H 0.294154060 0.323000770 0.167346050 H11 H 0.285230150 0.432459890 1.235215490 H12 H 0.773962570 0.416569940 0.594631020 H13 H 0.708427110 0.440339770 0.889814590 H14 H 0.718663590 0.314754280 -0.335126970 H15 H -0.221439510 0.226167200 1.463417940 H16 H -0.283696970 0.283624840 1.430764670 H17 H 0.202869870 0.245400640 1.006901270 H18 H -0.214344470 0.529893790 0.954172750 H19 H -0.279282120 0.472513460 1.114069230 H20 H 0.209054580 0.510180600 0.563007640 N1 N 0.641806840 0.322064240 -0.187899970 N2 N 0.632755430 0.433094090 0.895148140 N3 N -0.138489340 0.512258900 0.907412020 N4 N -0.144763510 0.243718940 1.357681090 O1 O 0.483027360 0.451819660 1.225431980 O2 O 0.495120120 0.303477410 -0.221724870 O3 O 0.010773940 0.557312020 0.683505980 O4 O 0.002386590 0.198495750 1.285134970 #END data_SH1_01351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1968 _cell_length_b 15.7837 _cell_length_c 24.0993 _cell_angle_alpha 90.0 _cell_angle_beta 85.0387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222741270 1.019229690 0.940998320 C2 C 0.221095670 1.016446370 1.004722200 C3 C 0.200461460 1.097055680 1.028205460 C4 C 0.195607920 1.108460800 1.084600600 C5 C 0.211021990 1.040400350 1.120050520 C6 C 0.231820130 0.959089720 1.096713260 C7 C 0.236139340 0.950321420 1.037046440 C8 C 0.200846370 1.110030880 0.930604360 C9 C 0.188058060 1.154358900 0.982821020 C10 C 0.167877440 1.236563510 0.983140730 C11 C 0.159534810 1.278217760 0.931689620 C12 C 0.172313940 1.234004390 0.878973330 C13 C 0.193481040 1.147474060 0.880900850 C14 C 0.288128810 0.998820670 0.911765590 C15 C 0.284052720 0.927169640 0.874935240 C16 C 0.337139370 0.898212690 0.844643450 C17 C 0.396470900 0.939118120 0.849613890 C18 C 0.400933900 1.011270910 0.886596290 C19 C 0.343630240 1.039308880 0.917596030 C20 C 0.180889590 0.951604130 0.916911730 C21 C 0.218386850 0.898255210 0.878087850 C22 C 0.190339480 0.833568880 0.851691860 C23 C 0.123941670 0.819096010 0.862706830 C24 C 0.085898990 0.872532080 0.901728680 C25 C 0.117710840 0.939829960 0.928438930 C26 C 0.021630250 0.857961580 0.912102160 C27 C -0.010854900 0.791309450 0.885929800 C28 C 0.093106400 0.754557780 0.837189930 C29 C 0.458627170 1.050432700 0.891098520 C30 C 0.516153100 1.023434720 0.860593720 C31 C 0.451681280 0.912498140 0.819947470 C32 C 0.246639410 0.893593720 1.131418130 C33 C 0.242634310 0.901126210 1.190881160 C34 C 0.206972650 1.048421890 1.177392040 C35 C 0.164076060 1.274931820 0.829380060 C36 C 0.143052590 1.361007160 0.826630660 C37 C 0.139222770 1.361325430 0.929557700 H1 H 0.180224850 1.168384990 1.103276800 H2 H 0.251562390 0.890132870 1.018901710 H3 H 0.157947150 1.271261710 1.021794700 H4 H 0.203245150 1.113498800 0.841997390 H5 H 0.335344180 0.844513290 0.816689760 H6 H 0.346050650 1.093020980 0.945387040 H7 H 0.217447510 0.792597120 0.822350850 H8 H 0.090097330 0.980328120 0.957661710 H9 H 0.452728280 0.859302380 0.791453970 H10 H 0.462464040 1.104185300 0.918500400 H11 H -0.007115550 0.897361040 0.941071090 H12 H 0.117733610 0.711735150 0.807572240 H13 H 0.008392160 0.694960630 0.829470190 H14 H 0.547050780 0.932248150 0.803551440 H15 H 0.116891650 1.459819200 0.879387480 H16 H 0.128616780 1.399023380 0.966779440 H17 H 0.173454790 1.242600490 0.789914800 H18 H 0.218672330 0.989768420 1.251693580 H19 H 0.191911430 1.106695800 1.198316490 H20 H 0.262163420 0.832822430 1.114475810 N1 N 0.506845860 0.952176830 0.825437550 N2 N 0.030586780 0.742389390 0.848345350 N3 N 0.221775710 0.983330710 1.209734300 N4 N 0.131778570 1.398926100 0.880558310 O1 O -0.066966190 0.772575080 0.891802680 O2 O 0.569401390 1.052868250 0.861209890 O3 O 0.254403560 0.848059960 1.225431670 O4 O 0.134156510 1.403370150 0.785597320 #END data_SH1_01352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7042 _cell_length_b 20.9438 _cell_length_c 13.5582 _cell_angle_alpha 90.0 _cell_angle_beta 119.9381 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279127570 0.980837400 0.063335110 C2 C 0.218475950 0.946804040 0.112868490 C3 C 0.154902380 0.991993050 0.132438290 C4 C 0.094230230 0.971680490 0.176506840 C5 C 0.094091570 0.905709660 0.203009450 C6 C 0.157873270 0.859951640 0.183537420 C7 C 0.220390610 0.883776200 0.136954770 C8 C 0.243401150 1.050280210 0.056715190 C9 C 0.170159320 1.055354230 0.098046790 C10 C 0.128335960 1.113327210 0.099618430 C11 C 0.157402830 1.168674400 0.060254530 C12 C 0.231074280 1.163932780 0.018537120 C13 C 0.272903470 1.101768870 0.018655970 C14 C 0.398399330 0.972410080 0.135740460 C15 C 0.439231710 0.943647520 0.068906260 C16 C 0.544257940 0.931826710 0.117110450 C17 C 0.613152230 0.948047140 0.233592560 C18 C 0.572618150 0.977012370 0.301383080 C19 C 0.461372380 0.988475200 0.246605260 C20 C 0.256220640 0.953839300 -0.051989110 C21 C 0.352170330 0.932273770 -0.046046050 C22 C 0.349627330 0.906397130 -0.139873280 C23 C 0.251821880 0.900825290 -0.243488180 C24 C 0.154933980 0.922428670 -0.250107740 C25 C 0.161846430 0.949345890 -0.148884220 C26 C 0.060627740 0.916805100 -0.350872330 C27 C 0.052193280 0.890146560 -0.452464180 C28 C 0.244657210 0.875010100 -0.341006690 C29 C 0.640021680 0.992541050 0.414119460 C30 C 0.750932770 0.981491930 0.470096750 C31 C 0.720080830 0.937165190 0.286699360 C32 C 0.157174900 0.796168180 0.209513250 C33 C 0.095484800 0.771571710 0.255923030 C34 C 0.034218120 0.882526800 0.247773710 C35 C 0.258691220 1.217831970 -0.019402210 C36 C 0.217894810 1.280087390 -0.020164690 C37 C 0.117511700 1.228519560 0.059934170 H1 H 0.045784170 1.004660080 0.192004410 H2 H 0.268445150 0.850343020 0.121857630 H3 H 0.073164650 1.118415770 0.130242700 H4 H 0.327955490 1.097316800 -0.012147450 H5 H 0.576894010 0.910264000 0.068755150 H6 H 0.429733020 1.010037420 0.295836060 H7 H 0.420583540 0.889840990 -0.137631040 H8 H 0.090394930 0.965718450 -0.152233750 H9 H 0.756986540 0.915797940 0.242674530 H10 H 0.610657400 1.014120470 0.465321470 H11 H -0.011936880 0.932735490 -0.356708620 H12 H 0.312820560 0.857716480 -0.343750290 H13 H 0.147069860 0.851367160 -0.508332360 H14 H 0.861272050 0.944763940 0.434617390 H15 H 0.116633460 1.323417700 0.022487810 H16 H 0.062231150 1.236448990 0.089505250 H17 H 0.313456680 1.214825520 -0.050620420 H18 H -0.008488370 0.803656870 0.304676230 H19 H -0.015585240 0.913208190 0.264992470 H20 H 0.204355380 0.761717580 0.195345310 N1 N 0.783050500 0.952909490 0.396404330 N2 N 0.151589020 0.870344450 -0.437313900 N3 N 0.035611750 0.820218950 0.271912690 N4 N 0.146229120 1.279767400 0.022401990 O1 O -0.026165900 0.882819960 -0.545575120 O2 O 0.817568570 0.993119710 0.568427110 O3 O 0.088651740 0.716656930 0.281969060 O4 O 0.236459980 1.330693540 -0.051410210 #END data_SH1_01353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.3167 _cell_length_b 12.4284 _cell_length_c 24.5058 _cell_angle_alpha 90.0 _cell_angle_beta 126.1332 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355143960 1.084615680 0.158235390 C2 C 0.302835890 1.069572600 0.101458080 C3 C 0.291337830 1.116105830 0.039340910 C4 C 0.246365900 1.111645700 -0.017902560 C5 C 0.210926800 1.060861280 -0.015920560 C6 C 0.222239400 1.013847040 0.046416050 C7 C 0.270136010 1.020662430 0.105313280 C8 C 0.372283850 1.144706010 0.121906960 C9 C 0.333863610 1.162106210 0.051861120 C10 C 0.341435360 1.214478230 0.010087380 C11 C 0.387424700 1.251758760 0.036043200 C12 C 0.426263790 1.234536510 0.106487670 C13 C 0.416443020 1.178945590 0.148395410 C14 C 0.364386930 1.145870360 0.219344660 C15 C 0.392558660 1.081388810 0.279774280 C16 C 0.404940050 1.120814120 0.340292970 C17 C 0.389902190 1.225829420 0.343396560 C18 C 0.361543820 1.291192120 0.282784600 C19 C 0.349441390 1.245955670 0.220287180 C20 C 0.381060610 0.978291250 0.190227210 C21 C 0.402767140 0.978772610 0.261944370 C22 C 0.427761080 0.891405910 0.300434250 C23 C 0.432261740 0.799927340 0.269398420 C24 C 0.410512370 0.798866210 0.197246370 C25 C 0.384565910 0.892910990 0.158947850 C26 C 0.415082350 0.709852080 0.167692030 C27 C 0.440757000 0.615537920 0.204972220 C28 C 0.457133520 0.709345730 0.305905040 C29 C 0.347167790 1.392797740 0.286348420 C30 C 0.358859120 1.439164220 0.348070640 C31 C 0.401413730 1.269742280 0.403271120 C32 C 0.187651570 0.964861870 0.047787140 C33 C 0.139802890 0.957304550 -0.010298990 C34 C 0.164857710 1.054055610 -0.072317200 C35 C 0.470667820 1.270960040 0.131111690 C36 C 0.481116050 1.326434080 0.090184730 C37 C 0.397084610 1.305217910 -0.003947590 H1 H 0.236822660 1.145985120 -0.065192520 H2 H 0.279221180 0.986037420 0.152249160 H3 H 0.313174150 1.228559040 -0.042716050 H4 H 0.444976420 1.165380260 0.201062650 H5 H 0.426073440 1.073994430 0.386409830 H6 H 0.328308940 1.293532860 0.174565540 H7 H 0.444400930 0.889754040 0.354398470 H8 H 0.368111400 0.893565720 0.105076020 H9 H 0.422405830 1.226743090 0.450824750 H10 H 0.326054940 1.442105280 0.241535900 H11 H 0.399032310 0.708236510 0.114032540 H12 H 0.474452890 0.703185020 0.359858190 H13 H 0.479067310 0.558410690 0.302515660 H14 H 0.395378830 1.400276890 0.448785460 H15 H 0.447442990 1.378494360 -0.007841830 H16 H 0.370277210 1.321519630 -0.056953840 H17 H 0.499817240 1.258557370 0.183461290 H18 H 0.098582260 1.001198100 -0.110549440 H19 H 0.153321290 1.086873190 -0.120827500 H20 H 0.195698800 0.929617000 0.093920050 N1 N 0.386786210 1.368752150 0.404710080 N2 N 0.460787490 0.624422370 0.275387230 N3 N 0.132238680 1.005816870 -0.068994570 N4 N 0.440686820 1.339394670 0.021812610 O1 O 0.447114690 0.532819250 0.184463260 O2 O 0.348221510 1.527355880 0.357255590 O3 O 0.106526790 0.916273560 -0.015061670 O4 O 0.518664570 1.361998960 0.106271630 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.3223 _cell_length_b 18.3553 _cell_length_c 32.1059 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.814586940 0.653529180 0.628508420 C2 C 0.837221980 0.676445180 0.673323790 C3 C 0.758970980 0.661260750 0.700366340 C4 C 0.764291880 0.677532850 0.741815290 C5 C 0.847433960 0.709546560 0.758167500 C6 C 0.926474180 0.724981480 0.731138390 C7 C 0.917346390 0.706803120 0.687711100 C8 C 0.715061190 0.623642390 0.632849270 C9 C 0.684170140 0.628923400 0.675583100 C10 C 0.597072460 0.605238520 0.686410780 C11 C 0.536997040 0.575325700 0.655308830 C12 C 0.567612120 0.569838920 0.612235470 C13 C 0.659991710 0.595563880 0.602442040 C14 C 0.822348600 0.716224340 0.597120450 C15 C 0.888858380 0.698230270 0.564886270 C16 C 0.906542240 0.746741190 0.533600380 C17 C 0.858992230 0.815107340 0.532979840 C18 C 0.791954960 0.833590720 0.565316680 C19 C 0.775826260 0.780607540 0.597584070 C20 C 0.883737700 0.597803950 0.610746740 C21 C 0.926451750 0.625718420 0.573230890 C22 C 0.990588830 0.584636980 0.552255280 C23 C 1.015038390 0.514169320 0.567616300 C24 C 0.972335400 0.485715130 0.605353720 C25 C 0.905163540 0.531133630 0.626290720 C26 C 0.996519900 0.417402210 0.619965480 C27 C 1.063213480 0.371424580 0.599560120 C28 C 1.079512600 0.470281300 0.547651290 C29 C 0.746280460 0.899948390 0.564421490 C30 C 0.761418310 0.953361390 0.532571970 C31 C 0.874167610 0.866228080 0.502070290 C32 C 1.006665380 0.756002460 0.747292170 C33 C 1.017040830 0.774471750 0.790415150 C34 C 0.856635510 0.727136190 0.799849840 C35 C 0.508881960 0.540774670 0.582357590 C36 C 0.416730960 0.514898430 0.591509440 C37 C 0.448184160 0.550529400 0.664514900 H1 H 0.706497280 0.666668680 0.762782500 H2 H 0.975586010 0.717922040 0.667087300 H3 H 0.572206830 0.608600950 0.718288120 H4 H 0.684013270 0.591907950 0.570480790 H5 H 0.956177990 0.734540650 0.509024600 H6 H 0.726075820 0.793450300 0.621961880 H7 H 1.023676870 0.604353080 0.524006880 H8 H 0.872592600 0.510807230 0.654479020 H9 H 0.922861150 0.857018870 0.476777800 H10 H 0.696251210 0.914237980 0.588337400 H11 H 0.965151520 0.395713370 0.648023240 H12 H 1.114719660 0.487113850 0.519366910 H13 H 1.148502740 0.372440560 0.547984720 H14 H 0.839995770 0.967233170 0.479502700 H15 H 0.328213000 0.504612060 0.641650410 H16 H 0.419693600 0.552535550 0.695762700 H17 H 0.530986460 0.536445030 0.550210430 H18 H 0.941798570 0.769922190 0.844955530 H19 H 0.801285900 0.717528800 0.822198150 H20 H 1.065894370 0.767709450 0.727445360 N1 N 0.828443700 0.930109240 0.502262460 N2 N 1.101196800 0.404215440 0.562806540 N3 N 0.935667810 0.757216590 0.814381380 N4 N 0.393166310 0.522633270 0.634629110 O1 O 1.089853650 0.310622230 0.609500240 O2 O 0.725433660 1.013317230 0.528611860 O3 O 1.084000300 0.801834320 0.808063240 O4 O 0.359121480 0.488396360 0.567883960 #END data_SH1_01355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.7403 _cell_length_b 8.5368 _cell_length_c 27.4673 _cell_angle_alpha 90.0 _cell_angle_beta 93.4717 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304829070 0.257911580 0.043471470 C2 C 0.389934180 0.200152370 0.067060510 C3 C 0.457172060 0.223010510 0.034218180 C4 C 0.538582220 0.179380840 0.048037840 C5 C 0.556693180 0.111254900 0.095000590 C6 C 0.489345850 0.087895370 0.128250730 C7 C 0.404664610 0.135855700 0.111951540 C8 C 0.330650970 0.316182480 -0.006344190 C9 C 0.420872280 0.294069110 -0.010728690 C10 C 0.457431500 0.338241530 -0.052442430 C11 C 0.406036010 0.406193890 -0.091538120 C12 C 0.315187960 0.428808720 -0.087385850 C13 C 0.279769630 0.380295770 -0.042689770 C14 C 0.236004850 0.130574000 0.039796100 C15 C 0.162475890 0.179449210 0.064943970 C16 C 0.093390040 0.083013490 0.066195490 C17 C 0.094351600 -0.065887950 0.042553930 C18 C 0.168130990 -0.115861330 0.017169880 C19 C 0.239280160 -0.009965640 0.016921760 C20 C 0.262736180 0.384738980 0.073386250 C21 C 0.178845470 0.335080930 0.085513970 C22 C 0.129984590 0.430936900 0.112183170 C23 C 0.162294000 0.580013630 0.127938040 C24 C 0.246667670 0.630782250 0.115868740 C25 C 0.295593850 0.525479090 0.087690670 C26 C 0.277354360 0.775384950 0.131313640 C27 C 0.229609730 0.881749020 0.159382780 C28 C 0.115617710 0.681689200 0.155016010 C29 C 0.168403290 -0.260301220 -0.005610910 C30 C 0.098212470 -0.367258620 -0.005752190 C31 C 0.026211210 -0.168128780 0.042655720 C32 C 0.507572020 0.021796700 0.173649010 C33 C 0.591432900 -0.026660320 0.190505840 C34 C 0.637895530 0.064939370 0.110870520 C35 C 0.265991860 0.494741610 -0.125464920 C36 C 0.300096150 0.543729390 -0.170215630 C37 C 0.439670600 0.453017630 -0.134564420 H1 H 0.590217340 0.195295490 0.024047250 H2 H 0.353635200 0.119342040 0.136261930 H3 H 0.525047210 0.322893960 -0.056646510 H4 H 0.212132930 0.396249600 -0.038940460 H5 H 0.037382070 0.116965800 0.084838910 H6 H 0.294860790 -0.045258660 -0.001825540 H7 H 0.066772150 0.396386630 0.121772290 H8 H 0.358651730 0.561377420 0.078342410 H9 H -0.031312670 -0.140486000 0.060661980 H10 H 0.222992380 -0.298612330 -0.024606760 H11 H 0.340067340 0.814294200 0.122528550 H12 H 0.052222670 0.653438380 0.165643600 H13 H 0.112984770 0.894952850 0.189182060 H14 H -0.021336700 -0.381646260 0.020372560 H15 H 0.414988030 0.550567600 -0.202134120 H16 H 0.506661610 0.440537500 -0.140793620 H17 H 0.198317380 0.512086560 -0.122747350 H18 H 0.712769250 -0.032428570 0.166564740 H19 H 0.691851480 0.077979020 0.088501930 H20 H 0.457914780 0.003901830 0.198674140 N1 N 0.028856780 -0.307492980 0.020110730 N2 N 0.147611060 0.821229350 0.169355660 N3 N 0.653100020 0.001153040 0.155240960 N4 N 0.389817330 0.516629220 -0.170744170 O1 O 0.249988990 1.011370100 0.174923280 O2 O 0.091326320 -0.496820180 -0.024478380 O3 O 0.614914450 -0.085886500 0.229526640 O4 O 0.263124960 0.602865780 -0.206047080 #END data_SH1_01356 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.5013 _cell_length_b 13.1827 _cell_length_c 40.5361 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.557492260 0.618596820 0.623975690 C2 C 0.649946950 0.610534730 0.605789580 C3 C 0.710517210 0.692104420 0.615650340 C4 C 0.796837690 0.699333850 0.602367090 C5 C 0.826673700 0.625974780 0.578750200 C6 C 0.766091270 0.543665680 0.568708060 C7 C 0.675837500 0.539429710 0.583434180 C8 C 0.571738280 0.713475640 0.645271390 C9 C 0.662629980 0.755134750 0.639827990 C10 C 0.689783310 0.840238700 0.656418420 C11 C 0.627928480 0.887556140 0.679098750 C12 C 0.536341600 0.846056670 0.684703270 C13 C 0.511072250 0.756293700 0.666610420 C14 C 0.474457550 0.626685260 0.600690360 C15 C 0.410263870 0.545066540 0.606896570 C16 C 0.331076900 0.537854120 0.588797220 C17 C 0.312258580 0.611292700 0.563794530 C18 C 0.376545940 0.693652050 0.557411400 C19 C 0.458972460 0.697856050 0.577156040 C20 C 0.533841160 0.523669680 0.644148970 C21 C 0.446628000 0.481984210 0.633506980 C22 C 0.412371120 0.396825350 0.648285810 C23 C 0.463187460 0.349462010 0.674229710 C24 C 0.551011570 0.390987690 0.685071880 C25 C 0.584075860 0.480824700 0.668708450 C26 C 0.599677770 0.344517660 0.710217720 C27 C 0.567891480 0.255081490 0.726790770 C28 C 0.431806300 0.263154120 0.690043900 C29 C 0.357655120 0.764380040 0.533140720 C30 C 0.276010750 0.761437100 0.513242740 C31 C 0.233206370 0.607680760 0.544747760 C32 C 0.795664170 0.473026130 0.545814190 C33 C 0.885216250 0.476000440 0.530892080 C34 C 0.913277440 0.629627190 0.564514770 C35 C 0.476975870 0.892467820 0.706725010 C36 C 0.500892350 0.981827300 0.724951950 C37 C 0.651782900 0.973794800 0.696550120 H1 H 0.843650450 0.759873230 0.609360070 H2 H 0.629720650 0.478570880 0.576243110 H3 H 0.757679230 0.873027630 0.652771760 H4 H 0.443044320 0.724274660 0.670471810 H5 H 0.281746420 0.477277260 0.592973170 H6 H 0.507716330 0.758741000 0.572741950 H7 H 0.347035350 0.364015460 0.640749000 H8 H 0.649439100 0.512870410 0.676469240 H9 H 0.181580500 0.549002870 0.547822750 H10 H 0.405042480 0.825977780 0.528194170 H11 H 0.665111430 0.374807440 0.718473600 H12 H 0.367131840 0.227116890 0.683560040 H13 H 0.457554340 0.156971310 0.725818140 H14 H 0.159194050 0.674557540 0.507558560 H15 H 0.610253410 1.079872080 0.730406870 H16 H 0.718549810 1.009810250 0.693904460 H17 H 0.408659980 0.862195700 0.711076500 H18 H 1.003078880 0.562857860 0.532056880 H19 H 0.962848800 0.688274410 0.570551630 H20 H 0.751118640 0.411466960 0.538171500 N1 N 0.217270090 0.677792890 0.521394840 N2 N 0.481057600 0.220179560 0.714374250 N3 N 0.939522250 0.559597460 0.542357870 N4 N 0.592207770 1.016712160 0.717733030 O1 O 0.604665270 0.207820830 0.749136000 O2 O 0.252217320 0.819249820 0.491274300 O3 O 0.918601300 0.418242780 0.510565610 O4 O 0.454529440 1.029032390 0.744894770 #END data_SH1_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 40.9178 _cell_length_b 14.925 _cell_length_c 14.382 _cell_angle_alpha 90.0 _cell_angle_beta 100.3522 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129340500 1.122868530 0.882502070 C2 C 0.108918530 1.040697020 0.843184810 C3 C 0.111253750 1.026856370 0.745164750 C4 C 0.094853280 0.956931620 0.696178740 C5 C 0.075452670 0.897831730 0.742363000 C6 C 0.072988010 0.911342320 0.841004110 C7 C 0.090741440 0.985983650 0.889457010 C8 C 0.143584070 1.154468120 0.796469470 C9 C 0.132482360 1.096518490 0.716560930 C10 C 0.142312080 1.112663700 0.632235550 C11 C 0.163562650 1.186943670 0.623658390 C12 C 0.174835390 1.245556740 0.703780220 C13 C 0.163771430 1.225667090 0.791044710 C14 C 0.108705490 1.194742170 0.921685360 C15 C 0.122278350 1.212533240 1.019775000 C16 C 0.107609870 1.274659680 1.068659320 C17 C 0.078874480 1.321730130 1.022292380 C18 C 0.065076280 1.304180480 0.923579660 C19 C 0.081449710 1.238092040 0.875244880 C20 C 0.156152420 1.101544380 0.968678860 C21 C 0.151331050 1.155462670 1.048551940 C22 C 0.172558670 1.147072980 1.132995480 C23 C 0.199447150 1.084855120 1.141738550 C24 C 0.204455240 1.030364980 1.061654400 C25 C 0.181404900 1.041748430 0.974253070 C26 C 0.230573030 0.970301840 1.070885230 C27 C 0.253760460 0.958037740 1.157278620 C28 C 0.221671100 1.073602120 1.225496680 C29 C 0.037239620 1.350145640 0.879343310 C30 C 0.020607050 1.416131660 0.926277730 C31 C 0.063035420 1.385293950 1.068323830 C32 C 0.054128720 0.853717710 0.885057230 C33 C 0.036288640 0.779090770 0.838003650 C34 C 0.058341190 0.826019140 0.696212800 C35 C 0.195415190 1.317307300 0.694717570 C36 C 0.206682340 1.338159180 0.608462430 C37 C 0.174273950 1.206410910 0.540031180 H1 H 0.096204700 0.945081980 0.622504970 H2 H 0.089193100 0.997095830 0.963049710 H3 H 0.134322120 1.070144310 0.571154740 H4 H 0.171926400 1.268652940 0.851550820 H5 H 0.117317100 1.289253030 1.142383590 H6 H 0.071507940 1.224114070 0.801604300 H7 H 0.169478080 1.186786160 1.194052400 H8 H 0.184754560 1.001684490 0.913769990 H9 H 0.071613480 1.402594600 1.141838170 H10 H 0.026773410 1.337591930 0.805893930 H11 H 0.234521480 0.929424670 1.011719150 H12 H 0.219813830 1.111383010 1.288682310 H13 H 0.262897690 1.006747220 1.293337200 H14 H 0.024597630 1.475007690 1.057213050 H15 H 0.201985320 1.290499560 0.472446790 H16 H 0.167094140 1.166335040 0.476828500 H17 H 0.203947020 1.361342040 0.753913380 H18 H 0.027824830 0.719065120 0.707063780 H19 H 0.058785010 0.810957240 0.622740010 H20 H 0.052130090 0.863173880 0.958450560 N1 N 0.036042090 1.428560600 1.022946500 N2 N 0.246739760 1.014559600 1.231710630 N3 N 0.040276970 0.771499740 0.741415040 N4 N 0.194265080 1.276730410 0.533979610 O1 O 0.277575230 0.907430510 1.173625470 O2 O -0.003960170 1.460582460 0.894689520 O3 O 0.018982310 0.724163080 0.869440570 O4 O 0.224734350 1.399240570 0.592266760 #END data_SH1_01358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 9.3786 _cell_length_b 24.3417 _cell_length_c 50.7952 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755469800 0.901937250 0.354908930 C2 C 0.804015830 0.841769850 0.354887850 C3 C 0.788901860 0.818358420 0.380876820 C4 C 0.826269230 0.764901350 0.385274350 C5 C 0.880191570 0.732441640 0.364081340 C6 C 0.895691590 0.755725180 0.337871110 C7 C 0.854808310 0.812232080 0.334269120 C8 C 0.711029450 0.910380500 0.383683460 C9 C 0.731954340 0.860369780 0.398508970 C10 C 0.698954980 0.858819990 0.424691490 C11 C 0.643819340 0.906800870 0.437257840 C12 C 0.622477730 0.957282100 0.422462030 C13 C 0.658914330 0.956775720 0.394932220 C14 C 0.871743650 0.941961370 0.345804590 C15 C 0.822978590 0.973158120 0.323343440 C16 C 0.910332410 1.011368970 0.312040080 C17 C 1.049667320 1.020232910 0.322544700 C18 C 1.099470750 0.988990030 0.345148520 C19 C 1.003351670 0.949223670 0.356333270 C20 C 0.635086740 0.913625780 0.335254980 C21 C 0.678067190 0.955805900 0.316882910 C22 C 0.586374480 0.972576400 0.297595960 C23 C 0.448254640 0.948208030 0.295725770 C24 C 0.404255490 0.905734150 0.314147540 C25 C 0.504789990 0.889527660 0.334105950 C26 C 0.270252510 0.882397830 0.312160040 C27 C 0.168773640 0.897985350 0.292432990 C28 C 0.351206040 0.963591190 0.276599170 C29 C 1.234604200 0.997898090 0.355169070 C30 C 1.331755270 1.037282050 0.344303790 C31 C 1.142492960 1.058372020 0.311892780 C32 C 0.948038370 0.723931980 0.317484380 C33 C 0.989277240 0.667637100 0.320689920 C34 C 0.919650130 0.678143500 0.367413880 C35 C 0.569006030 1.003517470 0.434822360 C36 C 0.532146070 1.004807700 0.462196070 C37 C 0.608631630 0.907553930 0.463694640 H1 H 0.815942380 0.746345950 0.404610830 H2 H 0.865625560 0.830288230 0.314855880 H3 H 0.713680130 0.821770110 0.436266220 H4 H 0.643715720 0.994050780 0.383584250 H5 H 0.876252070 1.035335390 0.295155220 H6 H 1.038667600 0.925537680 0.373196790 H7 H 0.616078130 1.004180230 0.283554990 H8 H 0.473820180 0.857915090 0.348017810 H9 H 1.114253230 1.083441530 0.295051300 H10 H 1.272704090 0.974867080 0.371987640 H11 H 0.236450420 0.850754060 0.325771090 H12 H 0.375008300 0.994884040 0.262074680 H13 H 0.151590800 0.951477490 0.261224250 H14 H 1.340268040 1.093875860 0.314250960 H15 H 0.531476140 0.953462660 0.494378870 H16 H 0.621095560 0.871813370 0.476204900 H17 H 0.552719050 1.041297880 0.423990370 H18 H 0.998709780 0.608834670 0.349743600 H19 H 0.911661630 0.657488680 0.386255390 H20 H 0.959990230 0.740861260 0.297901810 N1 N 1.272976160 1.065856470 0.322179450 N2 N 0.221992880 0.939962230 0.275299120 N3 N 0.970068000 0.648575800 0.347124110 N4 N 0.556945120 0.953278500 0.475003660 O1 O 0.048358600 0.880386080 0.288798850 O2 O 1.452671440 1.048587540 0.351433230 O3 O 1.036470300 0.635799850 0.304259590 O4 O 0.484478750 1.042934800 0.475129530 #END data_SH1_01359 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.4359 _cell_length_b 14.7175 _cell_length_c 13.3706 _cell_angle_alpha 90.0 _cell_angle_beta 109.2899 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117326700 0.285197150 0.030946840 C2 C 0.110244760 0.387611320 0.015253320 C3 C 0.126807570 0.435229030 0.114110350 C4 C 0.123794280 0.527541970 0.117997330 C5 C 0.104226940 0.576467220 0.024009190 C6 C 0.087486280 0.529000420 -0.075774070 C7 C 0.091452850 0.431731920 -0.075657360 C8 C 0.139699510 0.279422740 0.149313920 C9 C 0.144845810 0.368982480 0.196198700 C10 C 0.164120740 0.379443550 0.301508560 C11 C 0.179095720 0.301521650 0.364692380 C12 C 0.174026380 0.211170040 0.318049530 C13 C 0.153504650 0.203808290 0.206765990 C14 C 0.081852920 0.228555660 -0.000236900 C15 C 0.081781330 0.163228940 -0.080966350 C16 C 0.052592260 0.105558270 -0.120328740 C17 C 0.022264530 0.110271000 -0.081254510 C18 C 0.022146320 0.175842410 -0.000002840 C19 C 0.053552300 0.235067370 0.038835130 C20 C 0.137509330 0.245215000 -0.040565010 C21 C 0.115861050 0.173432140 -0.105663620 C22 C 0.128779050 0.128368640 -0.175545890 C23 C 0.163700650 0.152629010 -0.183780940 C24 C 0.185642450 0.224802950 -0.118516070 C25 C 0.170801890 0.270165170 -0.046134370 C26 C 0.219425540 0.247770230 -0.127125720 C27 C 0.234644280 0.203412160 -0.198693640 C28 C 0.178106650 0.109323530 -0.253155280 C29 C -0.007362560 0.179836320 0.037297260 C30 C -0.038855160 0.121476450 -0.000390260 C31 C -0.007980920 0.053568750 -0.118225770 C32 C 0.068592340 0.577033740 -0.166334600 C33 C 0.064354120 0.673823730 -0.167997220 C34 C 0.100318600 0.669895770 0.023377440 C35 C 0.188646490 0.136156520 0.379949170 C36 C 0.209143140 0.142137760 0.490805560 C37 C 0.198829770 0.308138790 0.471626200 H1 H 0.135983520 0.564905950 0.191254610 H2 H 0.079151000 0.395193580 -0.149353680 H3 H 0.168373590 0.445969250 0.338630560 H4 H 0.149445600 0.136967530 0.170617770 H5 H 0.051867060 0.055884950 -0.180987780 H6 H 0.053944020 0.284406080 0.099430340 H7 H 0.113053480 0.074204900 -0.225333360 H8 H 0.186783090 0.324155230 0.003180280 H9 H -0.010203750 0.002736450 -0.178662340 H10 H -0.007722770 0.228384990 0.097766390 H11 H 0.235974390 0.301385430 -0.078919250 H12 H 0.163644080 0.054839100 -0.304736960 H13 H 0.221370530 0.101483480 -0.310298920 H14 H -0.058169500 0.017702930 -0.107569260 H15 H 0.227023070 0.239158500 0.607423050 H16 H 0.203927130 0.372717090 0.512864420 H17 H 0.185031650 0.068609070 0.346015510 H18 H 0.079033940 0.782603450 -0.065948060 H19 H 0.111893960 0.710685370 0.094091730 H20 H 0.056031240 0.542363480 -0.241007010 N1 N -0.036126680 0.059498710 -0.080028840 N2 N 0.211032940 0.133561420 -0.259257160 N3 N 0.081759900 0.714168890 -0.066214020 N4 N 0.212609080 0.233680470 0.529148730 O1 O 0.263950710 0.217791700 -0.213028440 O2 O -0.066302810 0.118854690 0.026424200 O3 O 0.048398510 0.723112670 -0.242594730 O4 O 0.223233060 0.081099500 0.552915270 #END data_SH1_01360 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.9592 _cell_length_b 21.0505 _cell_length_c 24.4276 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321707910 0.516014480 0.813146990 C2 C 0.346044030 0.523125530 0.752463680 C3 C 0.294758120 0.573846430 0.727936200 C4 C 0.306055880 0.588306640 0.673863010 C5 C 0.368678390 0.553062690 0.641865550 C6 C 0.420534820 0.501950980 0.666273060 C7 C 0.406151440 0.488601040 0.723397300 C8 C 0.251052700 0.568086720 0.820648810 C9 C 0.236596090 0.601380540 0.769688960 C10 C 0.176034230 0.649861630 0.767204630 C11 C 0.127301380 0.667342160 0.815156590 C12 C 0.141498220 0.634046690 0.866589650 C13 C 0.206033780 0.583319180 0.867044380 C14 C 0.287610210 0.449473860 0.827908520 C15 C 0.342717280 0.421781680 0.870217910 C16 C 0.324036420 0.362351030 0.889538630 C17 C 0.249922210 0.327919140 0.867707530 C18 C 0.194159450 0.355488850 0.825121220 C19 C 0.216665750 0.418235730 0.806166410 C20 C 0.402146260 0.523370530 0.851559150 C21 C 0.412853780 0.467030180 0.884698670 C22 C 0.480834360 0.463505270 0.921911020 C23 C 0.541026680 0.515704570 0.927799420 C24 C 0.530663370 0.572563480 0.894587780 C25 C 0.457965470 0.573909790 0.855990010 C26 C 0.589336770 0.622844760 0.900611250 C27 C 0.662071230 0.622374440 0.938793060 C28 C 0.610990700 0.514703080 0.964795590 C29 C 0.122536120 0.321738950 0.804262250 C30 C 0.099109960 0.259250950 0.822603540 C31 C 0.227949410 0.267635490 0.885744020 C32 C 0.480999350 0.468109630 0.634916300 C33 C 0.496221330 0.480700450 0.578018350 C34 C 0.382798760 0.565651830 0.586977780 C35 C 0.093955160 0.651358930 0.912790850 C36 C 0.029466740 0.701703820 0.913131350 C37 C 0.065215390 0.716018210 0.814985700 H1 H 0.268356160 0.626178850 0.654467140 H2 H 0.444235710 0.450650730 0.742294710 H3 H 0.163943010 0.675618980 0.729431400 H4 H 0.217502820 0.557951790 0.905035850 H5 H 0.364395550 0.340487120 0.921295300 H6 H 0.175831750 0.439554850 0.774421250 H7 H 0.490321890 0.421725290 0.947293530 H8 H 0.449197120 0.615927480 0.830876860 H9 H 0.265813940 0.243485840 0.917323960 H10 H 0.080609020 0.341826120 0.772561980 H11 H 0.582217040 0.665381670 0.876094070 H12 H 0.623681070 0.474302060 0.991168800 H13 H 0.717680680 0.563345860 0.996664310 H14 H 0.142239090 0.192204020 0.877925360 H15 H -0.025024320 0.767162680 0.860208520 H16 H 0.050404090 0.743339610 0.778496640 H17 H 0.104016100 0.626885210 0.951274990 H18 H 0.452054390 0.541274830 0.517685030 H19 H 0.347103800 0.602861150 0.565482260 H20 H 0.519932900 0.429979420 0.652682310 N1 N 0.157843160 0.236340150 0.864473980 N2 N 0.666610530 0.564491700 0.969465060 N3 N 0.442140490 0.531727300 0.557863640 N4 N 0.020335970 0.731452500 0.860709070 O1 O 0.717667360 0.663648470 0.947613450 O2 O 0.037886530 0.225173010 0.807312710 O3 O 0.547461670 0.454166970 0.546480610 O4 O -0.016147250 0.721031650 0.951131510 #END data_SH1_01361 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 27.3039 _cell_length_b 9.5674 _cell_length_c 24.2427 _cell_angle_alpha 90.0 _cell_angle_beta 134.7283 _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 0.492831730 1.029209360 0.176677850 C2 C 0.457241520 0.918088920 0.112855380 C3 C 0.392506250 0.970758470 0.040645250 C4 C 0.352238580 0.888315440 -0.024106310 C5 C 0.374493610 0.750207290 -0.019934760 C6 C 0.439587490 0.696489740 0.052542290 C7 C 0.480107270 0.787506750 0.119079780 C8 C 0.441507690 1.150942080 0.133201910 C9 C 0.382873910 1.113345370 0.053102570 C10 C 0.330707000 1.207078070 0.003743080 C11 C 0.334525730 1.341993860 0.031768130 C12 C 0.393379700 1.380567450 0.112312860 C13 C 0.446962800 1.278058520 0.161946660 C14 C 0.507493040 0.979846140 0.247334040 C15 C 0.580350080 0.989321380 0.316886510 C16 C 0.604780180 0.950318400 0.386806080 C17 C 0.557969680 0.900316560 0.390653520 C18 C 0.484572570 0.890503230 0.320892790 C19 C 0.461453730 0.932872980 0.248675830 C20 C 0.565091150 1.067933690 0.213315120 C21 C 0.615619890 1.043255610 0.296055290 C22 C 0.683630290 1.070887260 0.340237960 C23 C 0.704356710 1.124124380 0.304199680 C24 C 0.653790830 1.149224660 0.220956250 C25 C 0.582799810 1.118435910 0.177011080 C26 C 0.674415280 1.200787550 0.186633680 C27 C 0.744811120 1.232036020 0.229403500 C28 C 0.772463270 1.153897210 0.346086540 C29 C 0.439679170 0.841945400 0.325262380 C30 C 0.461721840 0.799299580 0.396588060 C31 C 0.579850320 0.859473610 0.459840970 C32 C 0.460655800 0.562575270 0.055953320 C33 C 0.421036020 0.470481740 -0.009635990 C34 C 0.335808520 0.662270030 -0.083636550 C35 C 0.396570540 1.511510340 0.138859590 C36 C 0.343756370 1.614887010 0.090342650 C37 C 0.283224620 1.440913820 -0.015610420 H1 H 0.303400340 0.925403980 -0.079038890 H2 H 0.528802570 0.749221850 0.173621280 H3 H 0.286111840 1.181408920 -0.056675660 H4 H 0.491246530 1.304976690 0.222191570 H5 H 0.659265830 0.956427520 0.439891240 H6 H 0.406894020 0.926262040 0.196048750 H7 H 0.722590990 1.053257000 0.402491410 H8 H 0.544370170 1.136519790 0.114861400 H9 H 0.633570100 0.863326050 0.514593240 H10 H 0.384955780 0.834243080 0.273688220 H11 H 0.637195020 1.219836910 0.124723470 H12 H 0.813520040 1.138360240 0.408315920 H13 H 0.840500300 1.225379530 0.341792920 H14 H 0.551144880 0.783141380 0.512681580 H15 H 0.250350870 1.638840140 -0.022801650 H16 H 0.237570040 1.421100460 -0.076342790 H17 H 0.440144770 1.541268590 0.198700070 H18 H 0.329340000 0.469130580 -0.124993320 H19 H 0.286696250 0.693659280 -0.139895560 H20 H 0.509014340 0.521583110 0.109607710 N1 N 0.534664420 0.812845690 0.461752600 N2 N 0.790496820 1.203878690 0.310662860 N3 N 0.358006470 0.532825460 -0.078040730 N4 N 0.288171180 1.567036740 0.012309890 O1 O 0.768898920 1.277575840 0.205532490 O2 O 0.427065590 0.755040410 0.407409010 O3 O 0.434336810 0.351091130 -0.013482950 O4 O 0.341020540 1.732969710 0.107240240 #END data_SH1_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 31.3297 _cell_length_b 13.0358 _cell_length_c 19.75 _cell_angle_alpha 90.0 _cell_angle_beta 86.2343 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083573340 0.237138120 0.093427020 C2 C 0.039891600 0.277713020 0.074902150 C3 C 0.036526490 0.386280840 0.088980010 C4 C 0.000029750 0.438089080 0.076141270 C5 C -0.034648230 0.384379330 0.048813700 C6 C -0.031490660 0.275109600 0.034513110 C7 C 0.007640070 0.224083220 0.048935810 C8 C 0.104788710 0.334124670 0.119585660 C9 C 0.076266140 0.420825210 0.116336930 C10 C 0.088870770 0.515314340 0.137296830 C11 C 0.130287020 0.527746570 0.162342150 C12 C 0.159166340 0.440833830 0.165760460 C13 C 0.144359450 0.342922200 0.143070820 C14 C 0.080333270 0.149940360 0.145644850 C15 C 0.101869310 0.059430740 0.118484650 C16 C 0.102857640 -0.027656270 0.156816560 C17 C 0.082534070 -0.028594650 0.223678510 C18 C 0.060800150 0.062214770 0.251353000 C19 C 0.060669600 0.151989420 0.208918850 C20 C 0.109272730 0.186768710 0.033561220 C21 C 0.119588650 0.081980650 0.049850970 C22 C 0.142469540 0.022751940 0.003380010 C23 C 0.156065970 0.064979140 -0.061179350 C24 C 0.145802640 0.170384030 -0.077931450 C25 C 0.121634210 0.229568070 -0.027210510 C26 C 0.159120890 0.210524410 -0.140607180 C27 C 0.183191120 0.152815280 -0.191724500 C28 C 0.179285600 0.008528420 -0.110117230 C29 C 0.041221190 0.060490640 0.316168790 C30 C 0.041011830 -0.028116640 0.359142540 C31 C 0.082550050 -0.114576930 0.264693600 C32 C -0.065265440 0.223823650 0.008056420 C33 C -0.104451770 0.273290330 -0.006622870 C34 C -0.072317880 0.432951020 0.034851170 C35 C 0.199210270 0.453712750 0.190095610 C36 C 0.214503340 0.550536740 0.212900090 C37 C 0.144696180 0.621587070 0.184219000 H1 H -0.003299370 0.519634020 0.086266500 H2 H 0.010569090 0.142604180 0.038589770 H3 H 0.068050920 0.581656780 0.135373150 H4 H 0.165460690 0.277235920 0.145251060 H5 H 0.118817880 -0.096649370 0.137595020 H6 H 0.044612960 0.220426620 0.228706150 H7 H 0.150630360 -0.056165670 0.014368290 H8 H 0.113689750 0.308322760 -0.038807040 H9 H 0.097966950 -0.185534580 0.248199270 H10 H 0.024961240 0.127666200 0.337248380 H11 H 0.151650730 0.288884830 -0.153586360 H12 H 0.188333410 -0.070531100 -0.101972120 H13 H 0.208646370 0.008305930 -0.205976430 H14 H 0.063341760 -0.176611200 0.357088380 H15 H 0.194107190 0.700077820 0.223463830 H16 H 0.125313530 0.690379960 0.183470410 H17 H 0.220950070 0.389527710 0.192851690 H18 H -0.131900620 0.416703110 -0.000916480 H19 H -0.077429930 0.514148280 0.043924660 H20 H -0.063243990 0.142500770 -0.002773310 N1 N 0.063174890 -0.113286120 0.327400270 N2 N 0.191653790 0.050215840 -0.170430050 N3 N -0.104425010 0.380509010 0.009155860 N4 N 0.183818460 0.631059470 0.207535640 O1 O 0.196575800 0.179951310 -0.248417040 O2 O 0.024892270 -0.038525810 0.416760160 O3 O -0.136181070 0.236156830 -0.029858670 O4 O 0.248959500 0.570936010 0.235215830 #END data_SH1_01363 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.349 _cell_length_b 14.4129 _cell_length_c 29.3912 _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 0.058484740 0.684054090 0.869518130 C2 C 0.058015960 0.587443500 0.847646540 C3 C 0.058455450 0.595270470 0.798639630 C4 C 0.058140910 0.517147420 0.772328200 C5 C 0.057372840 0.428015250 0.793524520 C6 C 0.056929070 0.419597940 0.842829400 C7 C 0.057291330 0.504009660 0.869011580 C8 C 0.059237430 0.747876030 0.827769120 C9 C 0.059206570 0.693508360 0.786467920 C10 C 0.059821820 0.736763970 0.745118330 C11 C 0.060498290 0.835733280 0.743011040 C12 C 0.060533040 0.890907670 0.784437280 C13 C 0.059864320 0.841994130 0.827137360 C14 C 0.016281970 0.701520180 0.901023750 C15 C 0.032389260 0.724323490 0.946302260 C16 C 0.000414780 0.742551140 0.979903290 C17 C -0.048861010 0.738932950 0.969994300 C18 C -0.065332920 0.716036470 0.924500700 C19 C -0.030223840 0.697403580 0.890313200 C20 C 0.100409320 0.699354020 0.901636100 C21 C 0.083903350 0.722993790 0.946677750 C22 C 0.115578180 0.739575830 0.980744280 C23 C 0.164938000 0.733391640 0.971558760 C24 C 0.181811400 0.709636140 0.926308810 C25 C 0.147007440 0.692833760 0.891606560 C26 C 0.229691960 0.703820070 0.917778330 C27 C 0.264849800 0.720290910 0.951871820 C28 C 0.198545130 0.749442380 1.004744260 C29 C -0.113134430 0.712727580 0.915265150 C30 C -0.148592180 0.731046930 0.948838800 C31 C -0.082760090 0.756767920 1.002680660 C32 C 0.056180390 0.332940410 0.863012730 C33 C 0.055807810 0.248174550 0.837525460 C34 C 0.057020100 0.346677100 0.768566270 C35 C 0.061195060 0.986718310 0.782015180 C36 C 0.061864760 1.036616250 0.739843750 C37 C 0.061137170 0.883129090 0.702103740 H1 H 0.058458510 0.521146000 0.735451980 H2 H 0.056971910 0.499078450 0.905825370 H3 H 0.059814120 0.697520270 0.713599470 H4 H 0.059877740 0.881994350 0.858385070 H5 H 0.011600690 0.759843130 1.014188460 H6 H -0.041851920 0.680200490 0.856192230 H7 H 0.104089720 0.757452990 1.014863720 H8 H 0.158939140 0.675042800 0.857656030 H9 H -0.073665390 0.774372930 1.037436560 H10 H -0.125765530 0.695762260 0.881518220 H11 H 0.242622520 0.686187980 0.884219510 H12 H 0.189142820 0.767508420 1.039367020 H13 H 0.269121660 0.754985640 1.019661390 H14 H -0.153464710 0.766027700 1.016555390 H15 H 0.062228830 1.010423880 0.671019440 H16 H 0.061156380 0.847617300 0.669604630 H17 H 0.061226610 1.028432440 0.812642990 H18 H 0.056040200 0.204546580 0.770860510 H19 H 0.057310140 0.346441670 0.731696720 H20 H 0.055846770 0.325903670 0.899680130 N1 N -0.128879240 0.752870240 0.992402540 N2 N 0.244751920 0.743125690 0.995146230 N3 N 0.056293360 0.263762790 0.789408620 N4 N 0.061770630 0.976283550 0.701133310 O1 O 0.307764180 0.717178120 0.948318510 O2 O -0.191471210 0.730164740 0.944656040 O3 O 0.055157880 0.168361660 0.851529470 O4 O 0.062472570 1.120410200 0.733577290 #END data_SH1_01364 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 33.6893 _cell_length_b 14.3124 _cell_length_c 22.8716 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.634223950 0.550066350 0.579934430 C2 C 0.677736880 0.574595030 0.567559850 C3 C 0.700108900 0.577090890 0.621432600 C4 C 0.739693320 0.597694280 0.620406860 C5 C 0.758735340 0.616687680 0.565912180 C6 C 0.736409440 0.614299770 0.511514220 C7 C 0.694785450 0.592227300 0.514961800 C8 C 0.634139450 0.538826520 0.646621480 C9 C 0.673413440 0.555182570 0.669844320 C10 C 0.680014050 0.548713550 0.728633190 C11 C 0.647940780 0.525745450 0.766832080 C12 C 0.608332720 0.509190580 0.743772590 C13 C 0.602937510 0.516873860 0.681519800 C14 C 0.604971040 0.624386610 0.558094110 C15 C 0.577085690 0.583572460 0.517459470 C16 C 0.548294390 0.637768560 0.492592730 C17 C 0.545958960 0.734688270 0.506997610 C18 C 0.573921460 0.776248930 0.547862370 C19 C 0.603693780 0.716153920 0.572849130 C20 C 0.620055510 0.462450920 0.547450270 C21 C 0.586323280 0.484414290 0.510940140 C22 C 0.568945770 0.416093860 0.478015700 C23 C 0.584302270 0.323156320 0.479925850 C24 C 0.618243420 0.300531010 0.516570610 C25 C 0.635472740 0.375004640 0.550419980 C26 C 0.632885100 0.210298940 0.518094420 C27 C 0.616138520 0.135278730 0.484719790 C28 C 0.567888340 0.251315570 0.447514140 C29 C 0.571396590 0.870185430 0.561516740 C30 C 0.541981080 0.931086210 0.537093550 C31 C 0.517429300 0.792780030 0.483151700 C32 C 0.755138320 0.632813540 0.458975060 C33 C 0.796526080 0.654912250 0.454675420 C34 C 0.798705460 0.637935500 0.562308600 C35 C 0.577478670 0.486981330 0.781149680 C36 C 0.582274320 0.479023800 0.843210310 C37 C 0.652929050 0.518269690 0.826666690 H1 H 0.757160870 0.600015680 0.660256590 H2 H 0.677662810 0.590122080 0.474837340 H3 H 0.709233480 0.560668300 0.747172890 H4 H 0.573602720 0.504768910 0.663537810 H5 H 0.526994760 0.608808580 0.461943820 H6 H 0.624802920 0.745930530 0.603407780 H7 H 0.543580410 0.430779300 0.450236770 H8 H 0.660800500 0.359427280 0.578005760 H9 H 0.495420440 0.767737810 0.452355470 H10 H 0.592060710 0.901806410 0.591882190 H11 H 0.658134390 0.192718290 0.545220490 H12 H 0.542567220 0.261881240 0.419051030 H13 H 0.570743370 0.112344950 0.426258780 H14 H 0.494932550 0.925743820 0.479814610 H15 H 0.626146470 0.491238420 0.905341060 H16 H 0.681397480 0.529448930 0.847585300 H17 H 0.547886300 0.474526640 0.764436430 H18 H 0.845136980 0.671012170 0.508214650 H19 H 0.817587810 0.641245480 0.600610960 H20 H 0.738795310 0.631216380 0.418237210 N1 N 0.515925930 0.883707990 0.497493550 N2 N 0.582949430 0.164534840 0.450151250 N3 N 0.815844900 0.655511110 0.510444800 N4 N 0.622224380 0.496552500 0.861565940 O1 O 0.626474300 0.053517530 0.482586580 O2 O 0.536928920 1.014463420 0.545828000 O3 O 0.816114690 0.672362030 0.411059680 O4 O 0.557404870 0.459973980 0.880218940 #END data_SH1_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 28.701 _cell_length_b 17.228 _cell_length_c 17.411 _cell_angle_alpha 90.0 _cell_angle_beta 117.4141 _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 0.209891630 0.699344230 0.755656680 C2 C 0.203943340 0.766117570 0.808747260 C3 C 0.251863230 0.776124070 0.888373750 C4 C 0.255109520 0.832734280 0.945563680 C5 C 0.210965740 0.881768850 0.926166980 C6 C 0.162607070 0.872041420 0.846149890 C7 C 0.161200610 0.811561340 0.788066710 C8 C 0.266320820 0.672292980 0.813469400 C9 C 0.290060260 0.718675690 0.891262840 C10 C 0.340501280 0.704306670 0.952019850 C11 C 0.369495840 0.643347610 0.938146090 C12 C 0.345859670 0.596424310 0.860004900 C13 C 0.292610030 0.613899540 0.798012270 C14 C 0.169026450 0.634903940 0.735490690 C15 C 0.139236450 0.624028100 0.643094880 C16 C 0.100565200 0.569188240 0.610820450 C17 C 0.089836370 0.522850370 0.668837120 C18 C 0.119661050 0.533466980 0.761908760 C19 C 0.159975950 0.592013830 0.792619630 C20 C 0.200269180 0.724081810 0.664913440 C21 C 0.158366070 0.678636730 0.599877670 C22 C 0.143328670 0.691270900 0.514203160 C23 C 0.169218340 0.749505130 0.489466450 C24 C 0.211425620 0.795468900 0.554562120 C25 C 0.225790300 0.779888140 0.643929960 C26 C 0.236235240 0.851730710 0.529905530 C27 C 0.222484020 0.868070040 0.441310010 C28 C 0.155601770 0.764755020 0.403737980 C29 C 0.108956570 0.488277630 0.817529930 C30 C 0.068994150 0.429744700 0.788180770 C31 C 0.051169420 0.466514680 0.639746960 C32 C 0.120083390 0.919837920 0.827997710 C33 C 0.120743020 0.980324870 0.884996500 C34 C 0.212067620 0.939962990 0.981689320 C35 C 0.374287360 0.537531090 0.847202010 C36 C 0.427311400 0.519281210 0.908149410 C37 C 0.420654040 0.626266950 0.997446370 H1 H 0.290651230 0.841440320 1.005812240 H2 H 0.125464060 0.803458810 0.728081650 H3 H 0.359231820 0.738305950 1.010992860 H4 H 0.274338810 0.579510180 0.739355960 H5 H 0.077625630 0.559880060 0.541693550 H6 H 0.182616400 0.600755070 0.861826490 H7 H 0.111969420 0.657926470 0.464099490 H8 H 0.257186290 0.813592060 0.693370290 H9 H 0.027070820 0.454683100 0.571524050 H10 H 0.130926760 0.495709620 0.886909520 H11 H 0.267694120 0.886263740 0.577838600 H12 H 0.124628340 0.733325120 0.351032950 H13 H 0.170391230 0.830682380 0.319378190 H14 H 0.013525040 0.382633740 0.673922530 H15 H 0.484453010 0.556472350 1.026500780 H16 H 0.441317240 0.658235110 1.057389840 H17 H 0.357063980 0.502265050 0.789268180 H18 H 0.171106750 1.027714140 1.002835250 H19 H 0.246447150 0.951303020 1.042668770 H20 H 0.083908140 0.913088950 0.768624980 N1 N 0.041924380 0.423763520 0.695799730 N2 N 0.180625420 0.819896440 0.382329170 N3 N 0.169951290 0.985231920 0.961789590 N4 N 0.447000470 0.568586870 0.982709450 O1 O 0.241477760 0.915966080 0.412063330 O2 O 0.056136890 0.386684670 0.830913620 O3 O 0.085862830 1.025741710 0.875853640 O4 O 0.456047330 0.469029640 0.903811660 #END data_SH1_01366 loop_ _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 14.2197 _cell_length_b 15.1494 _cell_length_c 19.8305 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750029530 0.249981510 0.040296690 C2 C 0.727903760 0.331942770 -0.002240170 C3 C 0.792033980 0.402706610 0.014231690 C4 C 0.784726090 0.482133540 -0.017949060 C5 C 0.713509210 0.494686280 -0.067798230 C6 C 0.648716480 0.423764170 -0.084642690 C7 C 0.659377320 0.341366320 -0.049299640 C8 C 0.833634230 0.281501820 0.082813980 C9 C 0.856780300 0.371818310 0.066309880 C10 C 0.929471680 0.413078880 0.098472880 C11 C 0.982233510 0.366480930 0.148333810 C12 C 0.959342280 0.275568090 0.165208340 C13 C 0.882118090 0.235099560 0.129884400 C14 C 0.666425450 0.218479520 0.082821320 C15 C 0.643255450 0.128167530 0.066322150 C16 C 0.570555440 0.086926880 0.098489850 C17 C 0.517823040 0.133534420 0.148361940 C18 C 0.540742380 0.224441210 0.165234110 C19 C 0.617961670 0.264894880 0.129894710 C20 C 0.772147070 0.168005160 -0.002226360 C21 C 0.707990200 0.097261170 0.014242690 C22 C 0.715271290 0.017832430 -0.017939210 C23 C 0.786473070 0.005265740 -0.067796530 C24 C 0.851295610 0.076164950 -0.084634930 C25 C 0.840678480 0.158558540 -0.049279550 C26 C 0.919992330 0.063302890 -0.133006190 C27 C 0.931637770 -0.018207270 -0.168720490 C28 C 0.797032260 -0.073713210 -0.101938390 C29 C 0.489228930 0.268977490 0.213615930 C30 C 0.412154990 0.229828800 0.249306570 C31 C 0.443580560 0.095046480 0.182490110 C32 C 0.579991170 0.436618640 -0.132993690 C33 C 0.568294580 0.518136930 -0.168689000 C34 C 0.702902430 0.573672350 -0.101922250 C35 C 1.010894480 0.231037260 0.213571840 C36 C 1.087966950 0.270205370 0.249252130 C37 C 1.056480280 0.404983850 0.182447040 H1 H 0.832022850 0.536333190 -0.006496370 H2 H 0.611689380 0.287728870 -0.061204980 H3 H 0.948275690 0.480872280 0.086996630 H4 H 0.864028600 0.167339630 0.141808660 H5 H 0.551731550 0.019137600 0.087015870 H6 H 0.636064700 0.332654730 0.141810570 H7 H 0.667954350 -0.036352360 -0.006489890 H8 H 0.888399370 0.212175330 -0.061171470 H9 H 0.421666200 0.027639410 0.173132630 H10 H 0.505712820 0.336650230 0.226551990 H11 H 0.968592380 0.115640380 -0.145916310 H12 H 0.751863550 -0.130017180 -0.092604600 H13 H 0.871857140 -0.141756470 -0.173378280 H14 H 0.340915770 0.111750560 0.253920440 H15 H 1.159171890 0.388302300 0.253859600 H16 H 1.078372350 0.472396690 0.173087700 H17 H 0.994437220 0.163358580 0.226507450 H18 H 0.628011310 0.641716450 -0.173325960 H19 H 0.748045350 0.629992320 -0.092581970 H20 H 0.531413830 0.384264840 -0.145909420 N1 N 0.395193680 0.140458640 0.229174590 N2 N 0.864639450 -0.083685810 -0.148613090 N3 N 0.635268600 0.583637010 -0.148579100 N4 N 1.104904530 0.359576630 0.229113870 O1 O 0.989273420 -0.037041400 -0.212096200 O2 O 0.361992080 0.262465440 0.292675030 O3 O 0.510630700 0.536963380 -0.212048180 O4 O 1.138140680 0.237585200 0.292617870 #END data_SH1_01367 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 39.4816 _cell_length_b 48.5373 _cell_length_c 8.8179 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661836200 0.915688870 0.726402840 C2 C 0.648567080 0.895800730 0.847803640 C3 C 0.653284080 0.867608450 0.799636060 C4 C 0.643170390 0.846463800 0.891289450 C5 C 0.627955420 0.852399290 1.034514790 C6 C 0.623127670 0.880723340 1.083752670 C7 C 0.634219690 0.902251080 0.983031280 C8 C 0.674631670 0.895843250 0.603779740 C9 C 0.669246330 0.867634390 0.650216740 C10 C 0.678856020 0.846522160 0.557256640 C11 C 0.694208810 0.852508550 0.414390770 C12 C 0.699708780 0.880849700 0.366895940 C13 C 0.689129850 0.902341670 0.468945180 C14 C 0.634824480 0.935831510 0.668686740 C15 C 0.645717810 0.963925080 0.692250560 C16 C 0.625350390 0.985261550 0.648797440 C17 C 0.593336120 0.979622940 0.580153490 C18 C 0.582205440 0.951399590 0.556068580 C19 C 0.604595580 0.929661300 0.603869610 C20 C 0.689321700 0.935280040 0.785383790 C21 C 0.679087830 0.963587460 0.763713350 C22 C 0.699950910 0.984507500 0.808562570 C23 C 0.731827990 0.978223620 0.876782760 C24 C 0.742298060 0.949782210 0.898954040 C25 C 0.719403850 0.928500980 0.849727260 C26 C 0.773221830 0.943922850 0.965157900 C27 C 0.796337840 0.964819440 1.014870700 C28 C 0.753930510 0.998570530 0.924318870 C29 C 0.551153930 0.946165610 0.489478180 C30 C 0.528530470 0.967523860 0.441188790 C31 C 0.571715900 1.000411160 0.533976430 C32 C 0.608362110 0.886244950 1.222673960 C33 C 0.597164260 0.865099250 1.324422110 C34 C 0.617246890 0.831814240 1.131770920 C35 C 0.714601660 0.886420760 0.228306840 C36 C 0.725292940 0.865310920 0.125249610 C37 C 0.704422400 0.831958090 0.315853930 H1 H 0.646429020 0.825111960 0.857743480 H2 H 0.630824820 0.923498170 1.017866690 H3 H 0.675091890 0.825158640 0.589488810 H4 H 0.693028680 0.923601260 0.435426420 H5 H 0.632943580 1.006545060 0.665245070 H6 H 0.596716360 0.908484610 0.586825460 H7 H 0.692856030 1.005939330 0.793555050 H8 H 0.726789410 0.907170620 0.865336240 H9 H 0.577960760 1.022012480 0.547522940 H10 H 0.542631210 0.925234750 0.471030150 H11 H 0.781256380 0.922825030 0.982181600 H12 H 0.748190730 1.020292860 0.912230340 H13 H 0.799789380 1.007098260 1.022672160 H14 H 0.526066310 1.009862550 0.436228080 H15 H 0.726202470 0.823004430 0.110676410 H16 H 0.701298080 0.810291650 0.342011300 H17 H 0.718809370 0.907441580 0.191876000 H18 H 0.595241880 0.822787600 1.336369910 H19 H 0.619855150 0.810157300 1.104274880 H20 H 0.604653480 0.907252460 1.260402640 N1 N 0.541743020 0.994507260 0.469695780 N2 N 0.783759090 0.992063080 0.988174060 N3 N 0.603010430 0.837995820 1.265849370 N4 N 0.718803580 0.838187310 0.182153130 O1 O 0.824095200 0.962122860 1.074324120 O2 O 0.500714880 0.965388330 0.381599340 O3 O 0.583895980 0.867493540 1.448913990 O4 O 0.738612840 0.867748610 0.000905810 #END data_SH1_01368 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.5936 _cell_length_b 11.7743 _cell_length_c 13.238 _cell_angle_alpha 90.0 _cell_angle_beta 131.0492 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.709472800 0.407351140 0.418939930 C2 C 0.758275150 0.349241860 0.550883310 C3 C 0.677482900 0.268635760 0.528647550 C4 C 0.703891350 0.207161460 0.633382760 C5 C 0.811516670 0.223079060 0.764525160 C6 C 0.893262070 0.304051780 0.787664220 C7 C 0.861331550 0.366690960 0.673984650 C8 C 0.592194120 0.351323100 0.318999110 C9 C 0.575788980 0.269904430 0.386655830 C10 C 0.476551250 0.209995790 0.315951200 C11 C 0.389466800 0.228335320 0.175211360 C12 C 0.405376880 0.310143310 0.106440040 C13 C 0.511449700 0.371078870 0.185472970 C14 C 0.703779040 0.537063680 0.423834980 C15 C 0.767917200 0.589902590 0.393094760 C16 C 0.774134570 0.705555810 0.391914320 C17 C 0.716990750 0.773609490 0.421153390 C18 C 0.652270890 0.721022430 0.452172170 C19 C 0.648381050 0.598864550 0.452119330 C20 C 0.783672040 0.391765730 0.382071930 C21 C 0.816842050 0.500931700 0.367526550 C22 C 0.883514220 0.506657110 0.334758910 C23 C 0.920072210 0.404358330 0.315071010 C24 C 0.887021090 0.294181420 0.329537130 C25 C 0.816702280 0.292768990 0.364146740 C26 C 0.922904820 0.195623760 0.310265580 C27 C 0.992905500 0.195331290 0.275799660 C28 C 0.987629610 0.405142770 0.281825110 C29 C 0.597238260 0.787714960 0.480336340 C30 C 0.600142900 0.909381310 0.480881810 C31 C 0.720388570 0.890982940 0.421352540 C32 C 0.997252110 0.318823470 0.915071910 C33 C 1.030532080 0.257277770 1.029412680 C34 C 0.842692570 0.163177930 0.874127790 C35 C 0.320497400 0.327248510 -0.029897080 C36 C 0.214388790 0.267421220 -0.110204120 C37 C 0.287388320 0.170085940 0.098740010 H1 H 0.644700140 0.146090580 0.619331220 H2 H 0.921222450 0.427444000 0.689341670 H3 H 0.462127920 0.148356640 0.364398530 H4 H 0.524820070 0.432432250 0.135892620 H5 H 0.821752540 0.747323280 0.369142170 H6 H 0.600531550 0.558157760 0.475038770 H7 H 0.909596860 0.587585090 0.323240880 H8 H 0.791209120 0.211374270 0.375343710 H9 H 0.766538140 0.937232300 0.399360580 H10 H 0.548835070 0.749425270 0.503539210 H11 H 0.898787180 0.113187500 0.320791560 H12 H 1.016228460 0.483337610 0.269037450 H13 H 1.070269000 0.308962840 0.239598090 H14 H 0.668769350 1.038807390 0.449146810 H15 H 0.132441990 0.146008030 -0.088730520 H16 H 0.268312910 0.107634800 0.141678610 H17 H 0.331478520 0.387936180 -0.082048330 H18 H 0.966634420 0.135635070 1.076086420 H19 H 0.787101300 0.101180990 0.866077890 H20 H 1.058705100 0.378867340 0.933380320 N1 N 0.665815570 0.952885200 0.449217280 N2 N 1.020783410 0.307590790 0.263917600 N3 N 0.944508780 0.179880580 0.996379210 N4 N 0.206957720 0.189041790 -0.033502980 O1 O 1.029496580 0.114304130 0.256471520 O2 O 0.555232870 0.976526380 0.504112220 O3 O 1.119373320 0.263173350 1.145712680 O4 O 0.133874390 0.275418650 -0.230382750 #END data_SH1_01369 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.2734 _cell_length_b 18.4637 _cell_length_c 21.9422 _cell_angle_alpha 145.6629 _cell_angle_beta 126.2959 _cell_angle_gamma 50.6579 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218694070 0.747880280 0.220620750 C2 C 0.275148620 0.676684140 0.253670070 C3 C 0.309865690 0.531427000 0.159896240 C4 C 0.362183540 0.448202000 0.171146130 C5 C 0.382236940 0.505572530 0.275859230 C6 C 0.347534840 0.651678400 0.370610180 C7 C 0.292753610 0.734919390 0.354425230 C8 C 0.224880560 0.627771710 0.097970000 C9 C 0.279091420 0.501476170 0.064557330 C10 C 0.293388810 0.381247270 -0.041987590 C11 C 0.254527970 0.381276250 -0.119818360 C12 C 0.199889290 0.507995040 -0.086785170 C13 C 0.186851660 0.631880280 0.026413640 C14 C 0.103271160 0.840388160 0.245711110 C15 C 0.091439870 0.977399460 0.316998160 C16 C -0.005495080 1.076749270 0.349747030 C17 C -0.094724940 1.044343510 0.313147310 C18 C -0.083418400 0.906666520 0.241384470 C19 C 0.020383530 0.805718400 0.209253950 C20 C 0.271494650 0.846685000 0.285156730 C21 C 0.194449970 0.981256550 0.341155490 C22 C 0.224791190 1.085376610 0.403757280 C23 C 0.332802910 1.060368270 0.413435420 C24 C 0.410787180 0.925189880 0.357309530 C25 C 0.374780580 0.818993340 0.292364860 C26 C 0.515196880 0.902072210 0.367242910 C27 C 0.552510680 1.006456400 0.431496870 C28 C 0.367889950 1.161939900 0.475696040 C29 C -0.170349270 0.876364380 0.206406350 C30 C -0.274248810 0.975447590 0.237516830 C31 C -0.194638870 1.140842170 0.343707050 C32 C 0.367349350 0.706193340 0.471652220 C33 C 0.421732860 0.624996430 0.489347690 C34 C 0.434811070 0.426167140 0.291939590 C35 C 0.162572530 0.506887000 -0.162815550 C36 C 0.174795560 0.384636600 -0.275803110 C37 C 0.266788280 0.262626220 -0.228667760 H1 H 0.389079790 0.338780060 0.101998800 H2 H 0.266295020 0.844096530 0.424160090 H3 H 0.333842130 0.285008280 -0.069167040 H4 H 0.146295700 0.727360870 0.052539980 H5 H -0.016479890 1.180441250 0.403266030 H6 H 0.030324540 0.702496230 0.155770350 H7 H 0.168465980 1.187369460 0.446642460 H8 H 0.431825280 0.717532660 0.249911980 H9 H -0.210283180 1.245839540 0.396924310 H10 H -0.162792520 0.774214850 0.152978640 H11 H 0.573869520 0.801841570 0.325810750 H12 H 0.315263770 1.265556270 0.520254550 H13 H 0.494989870 1.210532520 0.529148430 H14 H -0.350071500 1.178823400 0.330831270 H15 H 0.238754370 0.178274480 -0.379677520 H16 H 0.306461870 0.163708880 -0.260400540 H17 H 0.121798600 0.600633040 -0.139082900 H18 H 0.491157550 0.423947480 0.402393460 H19 H 0.463435850 0.316495760 0.225972530 H20 H 0.341862840 0.814801030 0.542699230 N1 N -0.277175680 1.107493790 0.308031520 N2 N 0.469982330 1.135523260 0.483356070 N3 N 0.452588570 0.482880420 0.391364150 N4 N 0.229436240 0.265666760 -0.300106200 O1 O 0.642101860 0.998042550 0.446178350 O2 O -0.356217970 0.960598860 0.211946440 O3 O 0.443536850 0.661568670 0.574184720 O4 O 0.145360840 0.371330030 -0.349741090 #END data_SH1_01370 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.8088 _cell_length_b 12.3266 _cell_length_c 59.1832 _cell_angle_alpha 90.0 _cell_angle_beta 18.7126 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075506450 0.077634480 0.369221230 C2 C 0.056952760 -0.044073860 0.383855890 C3 C 0.165651820 -0.095473530 0.327578690 C4 C 0.168858240 -0.204298620 0.330052500 C5 C 0.064400590 -0.266674470 0.388437230 C6 C -0.045323810 -0.215496950 0.445273520 C7 C -0.044046330 -0.100620830 0.440165760 C8 C 0.206398810 0.090238500 0.298581970 C9 C 0.257161250 -0.013228640 0.275364890 C10 C 0.373430790 -0.020433820 0.213327440 C11 C 0.444183920 0.074674520 0.171742440 C12 C 0.393698160 0.179088280 0.194774510 C13 C 0.270789290 0.182337990 0.260520220 C14 C 0.038498190 0.114883650 0.366770360 C15 C -0.048711310 0.198984360 0.418355060 C16 C -0.093965250 0.243892280 0.425103330 C17 C -0.054599650 0.207270300 0.380967890 C18 C 0.033156230 0.122661760 0.328928680 C19 C 0.078051320 0.077986280 0.323916380 C20 C 0.000152010 0.149473410 0.427693140 C21 C -0.072195310 0.220162270 0.455662090 C22 C -0.146470540 0.291236260 0.508508590 C23 C -0.152093420 0.295150030 0.535818970 C24 C -0.079538970 0.224252440 0.507928730 C25 C -0.002743920 0.150854330 0.452268690 C26 C -0.085673330 0.228688190 0.534761370 C27 C -0.161554010 0.301175030 0.590140560 C28 C -0.225680770 0.365461850 0.589282160 C29 C 0.070682250 0.087789350 0.286444070 C30 C 0.027021650 0.131264600 0.290666810 C31 C -0.097369500 0.249862190 0.385517900 C32 C -0.145982990 -0.276655370 0.501573010 C33 C -0.148963610 -0.391043630 0.507573560 C34 C 0.062599090 -0.377041980 0.393651470 C35 C 0.462997980 0.270702020 0.154105100 C36 C 0.585450910 0.269060750 0.088541080 C37 C 0.562293670 0.072087770 0.108540540 H1 H 0.249384330 -0.244841310 0.288456130 H2 H -0.125067080 -0.061072000 0.482067480 H3 H 0.413674840 -0.097177150 0.194717860 H4 H 0.231625120 0.259500020 0.278534160 H5 H -0.159556290 0.307166400 0.463440070 H6 H 0.143542050 0.014809160 0.285410860 H7 H -0.201723970 0.345188060 0.530423860 H8 H 0.052022860 0.097381230 0.430815840 H9 H -0.162860460 0.313119390 0.422766050 H10 H 0.135966500 0.024869660 0.247542860 H11 H -0.032050530 0.176272480 0.514376940 H12 H -0.282754010 0.421100630 0.613143020 H13 H -0.283352670 0.419146570 0.653141530 H14 H -0.090561310 0.245518350 0.347018350 H15 H 0.713196110 0.160184930 0.024268020 H16 H 0.607109680 -0.002158430 0.087381570 H17 H 0.426289890 0.348808050 0.170767220 H18 H -0.037458600 -0.514516970 0.452567760 H19 H 0.140274170 -0.421753900 0.353744120 H20 H -0.228104710 -0.239361190 0.544151020 N1 N -0.058747030 0.213868720 0.343320490 N2 N -0.229186570 0.367397720 0.613970240 N3 N -0.036944490 -0.433711060 0.449181160 N4 N 0.626749190 0.162832290 0.070501260 O1 O -0.174292120 0.312167670 0.617809130 O2 O 0.053414100 0.106997680 0.256192030 O3 O -0.231994240 -0.452901580 0.554454030 O4 O 0.654817610 0.344178120 0.048469220 #END data_SH1_01371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3981 _cell_length_b 24.5798 _cell_length_c 23.7365 _cell_angle_alpha 90.0 _cell_angle_beta 32.8318 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305779610 0.808690420 0.480280250 C2 C 0.248402910 0.748808860 0.512139210 C3 C 0.369539350 0.720182010 0.492792420 C4 C 0.342937250 0.666071940 0.515699610 C5 C 0.195106430 0.638101600 0.558736210 C6 C 0.072624690 0.666647650 0.578424180 C7 C 0.106512660 0.723633090 0.552940410 C8 C 0.472605050 0.811197680 0.440676410 C9 C 0.506818320 0.758385420 0.449039880 C10 C 0.649826890 0.751478810 0.417891940 C11 C 0.764831930 0.796661820 0.377166650 C12 C 0.731230960 0.849936020 0.368517170 C13 C 0.578837750 0.855069150 0.402389200 C14 C 0.350064280 0.826311010 0.398793100 C15 C 0.233920170 0.871302370 0.437411720 C16 C 0.250607750 0.893430250 0.376954590 C17 C 0.383187080 0.871862660 0.275683340 C18 C 0.500565080 0.826586830 0.236294060 C19 C 0.477540200 0.804728220 0.303037770 C20 C 0.152000440 0.848437050 0.569534360 C21 C 0.112633890 0.884849700 0.541964080 C22 C -0.020542970 0.923716060 0.610690470 C23 C -0.120227150 0.928081580 0.709618750 C24 C -0.081357750 0.891576190 0.737906160 C25 C 0.060263800 0.851340380 0.662742630 C26 C -0.178726330 0.896147750 0.833924740 C27 C -0.320131340 0.935921140 0.909729630 C28 C -0.256427020 0.966638360 0.782158300 C29 C 0.628533010 0.806008120 0.138099200 C30 C 0.653428340 0.827219480 0.070571050 C31 C 0.405989290 0.892681320 0.211193240 C32 C -0.070115790 0.639172590 0.620115090 C33 C -0.105986410 0.582477980 0.645966560 C34 C 0.161835180 0.583369080 0.583378320 C35 C 0.843432540 0.893426210 0.328973800 C36 C 0.995712070 0.889104440 0.294875320 C37 C 0.911435750 0.791994960 0.344489230 H1 H 0.431984860 0.643641120 0.501905610 H2 H 0.016561060 0.745584940 0.567098900 H3 H 0.678435710 0.712232850 0.423367490 H4 H 0.551696510 0.894491940 0.396515160 H5 H 0.165024090 0.927236640 0.404148640 H6 H 0.563865210 0.770952620 0.274971900 H7 H -0.052740450 0.951559110 0.591864750 H8 H 0.091144840 0.823769230 0.682484480 H9 H 0.324497910 0.926380640 0.234202910 H10 H 0.716576950 0.772320270 0.108041030 H11 H -0.150877570 0.869180120 0.855749740 H12 H -0.294390930 0.995466680 0.767634110 H13 H -0.447585530 0.998177690 0.927306620 H14 H 0.547574960 0.887090460 0.069565630 H15 H 1.124452660 0.831402080 0.282734310 H16 H 0.946460770 0.753857300 0.348120190 H17 H 0.819617100 0.933247320 0.322205500 H18 H -0.001612290 0.517994970 0.641593890 H19 H 0.246152560 0.558950450 0.571300490 H20 H -0.162072320 0.660036750 0.635074180 N1 N 0.531819800 0.871591680 0.116275700 N2 N -0.348028280 0.969816770 0.874641780 N3 N 0.021744690 0.558090570 0.623777260 N4 N 1.017348880 0.835192470 0.306500740 O1 O -0.414493520 0.943709790 0.996327950 O2 O 0.761088210 0.812450740 -0.016963990 O3 O -0.226941850 0.554150990 0.682857410 O4 O 1.103366310 0.924404130 0.258913890 #END data_SH1_01372 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.5918 _cell_length_b 15.3431 _cell_length_c 36.6576 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435071180 0.503814450 0.878068280 C2 C 0.357676680 0.486752320 0.902884630 C3 C 0.362546530 0.400180870 0.918255230 C4 C 0.299721030 0.371441730 0.941272810 C5 C 0.229450470 0.427360030 0.950000890 C6 C 0.224121480 0.514576100 0.934635390 C7 C 0.291946690 0.541739240 0.910536950 C8 C 0.484647760 0.417745490 0.880909440 C9 C 0.440297940 0.357927650 0.904801090 C10 C 0.473540500 0.276984470 0.911196100 C11 C 0.552150890 0.252006160 0.894165870 C12 C 0.597144940 0.311866440 0.870086410 C13 C 0.559437430 0.396364800 0.864240910 C14 C 0.409934710 0.527380380 0.838840190 C15 C 0.444776600 0.611455800 0.829066470 C16 C 0.430012090 0.645117390 0.795145250 C17 C 0.380090610 0.596792210 0.769506860 C18 C 0.344822020 0.512127510 0.779150910 C19 C 0.362218470 0.479565850 0.815230310 C20 C 0.488013270 0.583393560 0.889645420 C21 C 0.492584230 0.645756230 0.860176710 C22 C 0.536887380 0.721801760 0.864694350 C23 C 0.578489070 0.739164860 0.898625830 C24 C 0.574167920 0.676703670 0.928407150 C25 C 0.526701840 0.597576070 0.922261870 C26 C 0.614680310 0.694165970 0.961160040 C27 C 0.662199130 0.772538040 0.967784500 C28 C 0.624174470 0.815047800 0.904700830 C29 C 0.296565920 0.465858860 0.754115480 C30 C 0.278570100 0.497197260 0.718091000 C31 C 0.363159570 0.627704920 0.734808480 C32 C 0.155785150 0.568203210 0.943263250 C33 C 0.087695290 0.542318410 0.967185850 C34 C 0.164100910 0.401653610 0.973128310 C35 C 0.673239790 0.287026210 0.853732940 C36 C 0.711743000 0.203230480 0.859220060 C37 C 0.588696160 0.170936560 0.899666580 H1 H 0.301881900 0.306706530 0.953177600 H2 H 0.289046460 0.606569820 0.898823160 H3 H 0.441481840 0.230851080 0.929026450 H4 H 0.592088570 0.441864550 0.846366780 H5 H 0.455456200 0.708119890 0.787131880 H6 H 0.336430970 0.416542750 0.822905930 H7 H 0.541288450 0.769705830 0.842987700 H8 H 0.522794930 0.550233450 0.944162360 H9 H 0.386884260 0.690102300 0.725320650 H10 H 0.270028010 0.402783780 0.761017800 H11 H 0.611859470 0.648115700 0.983500150 H12 H 0.630720120 0.865135560 0.884044790 H13 H 0.695985860 0.885442450 0.941111250 H14 H 0.303909610 0.603990960 0.685888270 H15 H 0.689020120 0.089661290 0.887472630 H16 H 0.559571450 0.122297320 0.917159660 H17 H 0.707237890 0.331084050 0.835764670 H18 H 0.051174320 0.436247960 0.997827610 H19 H 0.162897110 0.337842900 0.985790690 H20 H 0.151206020 0.633233100 0.931976430 N1 N 0.315997730 0.580843880 0.711245110 N2 N 0.662667660 0.829681820 0.936898840 N3 N 0.098760240 0.455616980 0.980860520 N4 N 0.662720290 0.149183590 0.883293030 O1 O 0.700309100 0.794836870 0.995373850 O2 O 0.237072060 0.462360290 0.693866700 O3 O 0.024633260 0.583770070 0.976703730 O4 O 0.778175770 0.174318200 0.846335140 #END data_SH1_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 42.4985 _cell_length_b 22.8985 _cell_length_c 8.5305 _cell_angle_alpha 90.0 _cell_angle_beta 87.0468 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345254430 0.655842590 0.907930750 C2 C 0.356207650 0.699527230 1.030037170 C3 C 0.349466020 0.758556040 0.982218640 C4 C 0.357331030 0.804509000 1.074510790 C5 C 0.372211530 0.793831970 1.218054240 C6 C 0.379068650 0.734538160 1.266944400 C7 C 0.370308650 0.687654780 1.165551880 C8 C 0.331540470 0.696228880 0.785290730 C9 C 0.334359590 0.756536320 0.832357590 C10 C 0.323558770 0.799992890 0.739490880 C11 C 0.309510600 0.785445470 0.596098820 C12 C 0.306593670 0.724844220 0.547968570 C13 C 0.318342470 0.680704040 0.649943500 C14 C 0.371824820 0.616519320 0.840233460 C15 C 0.364024790 0.555800500 0.867045400 C16 C 0.384554420 0.513149460 0.815934870 C17 C 0.413670010 0.528943430 0.736094340 C18 C 0.421678800 0.589965340 0.708679780 C19 C 0.399248620 0.633221380 0.764862460 C20 C 0.321444740 0.611094800 0.976205610 C21 C 0.333175830 0.552478800 0.950311020 C22 C 0.315589920 0.505722110 1.002086110 C23 C 0.285641240 0.515153850 1.081709060 C24 C 0.273681190 0.574024580 1.108190730 C25 C 0.293114020 0.621790590 1.051327060 C26 C 0.244647250 0.582673970 1.185451990 C27 C 0.224978630 0.535694430 1.242888810 C28 C 0.266864470 0.469459120 1.136622660 C29 C 0.449937700 0.604787340 0.631224040 C30 C 0.472552830 0.562363060 0.574479170 C31 C 0.435312570 0.487603120 0.681827590 C32 C 0.393490270 0.724680890 1.406177150 C33 C 0.402381260 0.770769530 1.508592260 C34 C 0.380684680 0.838674930 1.315954560 C35 C 0.292947330 0.711231610 0.408874040 C36 C 0.281123000 0.754549980 0.305881160 C37 C 0.298183550 0.827639890 0.497629000 H1 H 0.352522230 0.849254000 1.041237700 H2 H 0.375237990 0.643148040 1.200120890 H3 H 0.325396250 0.845627040 0.772191620 H4 H 0.316369100 0.635273030 0.615953870 H5 H 0.379254340 0.467229040 0.834610430 H6 H 0.404821500 0.678950540 0.745487510 H7 H 0.323868230 0.461264360 0.984111370 H8 H 0.284575350 0.665998660 1.070003080 H9 H 0.431283410 0.441173750 0.697118050 H10 H 0.456124680 0.650074510 0.610211540 H11 H 0.235527900 0.626311870 1.205767910 H12 H 0.273914570 0.424223230 1.122040190 H13 H 0.225194120 0.445882090 1.251005550 H14 H 0.478236900 0.473139510 0.567738280 H15 H 0.276845210 0.843890400 0.292000990 H16 H 0.299390890 0.873835760 0.524240980 H17 H 0.290662320 0.666267420 0.371968290 H18 H 0.400783530 0.860469460 1.521311860 H19 H 0.376466820 0.884145070 1.288754750 H20 H 0.398697230 0.680719360 1.443651870 N1 N 0.462521310 0.503711120 0.607077400 N2 N 0.238789910 0.479611290 1.211162110 N3 N 0.394658800 0.827357090 1.450319160 N4 N 0.285074710 0.812698650 0.363425870 O1 O 0.199123910 0.538039320 1.312212700 O2 O 0.498072430 0.570242270 0.505103240 O3 O 0.415133140 0.767340310 1.633408450 O4 O 0.268712380 0.747756110 0.181127590 #END data_SH1_01374 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.0995 _cell_length_b 11.4202 _cell_length_c 28.046 _cell_angle_alpha 90.0 _cell_angle_beta 88.1453 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111616660 0.559793270 0.634316890 C2 C 0.086102350 0.672681050 0.615092580 C3 C 0.027751210 0.655819790 0.606947330 C4 C -0.003142160 0.745792030 0.589750230 C5 C 0.022549850 0.856222170 0.579911850 C6 C 0.081258090 0.873840230 0.588023990 C7 C 0.111963240 0.776287270 0.606180410 C8 C 0.061606460 0.476678580 0.636277280 C9 C 0.012750590 0.535803520 0.619922380 C10 C -0.036676610 0.477490000 0.618758500 C11 C -0.039706180 0.358123220 0.633770630 C12 C 0.009294350 0.298046560 0.650274590 C13 C 0.060359630 0.363367420 0.650810460 C14 C 0.160362100 0.513898900 0.603152320 C15 C 0.209713880 0.504855260 0.630829470 C16 C 0.258185600 0.465585360 0.609896700 C17 C 0.259724830 0.433639330 0.560648450 C18 C 0.210216280 0.442504420 0.532568840 C19 C 0.160203640 0.484382140 0.556297870 C20 C 0.138397840 0.575946400 0.682748050 C21 C 0.196265030 0.542853160 0.679568300 C22 C 0.228121620 0.550535810 0.718855720 C23 C 0.203915330 0.591370350 0.762927140 C24 C 0.145702000 0.624829690 0.766396750 C25 C 0.113935430 0.615105980 0.723982090 C26 C 0.122671550 0.664279550 0.809250150 C27 C 0.153620770 0.674557310 0.851830050 C28 C 0.234205990 0.600918670 0.803793080 C29 C 0.212156490 0.411330780 0.484898960 C30 C 0.261535230 0.369489060 0.460670440 C31 C 0.307630830 0.393342110 0.537649810 C32 C 0.105733180 0.981136160 0.578372630 C33 C 0.075857380 1.079218930 0.560291510 C34 C -0.006714900 0.950263080 0.562466810 C35 C 0.005905760 0.182434290 0.664738490 C36 C -0.044535320 0.116008680 0.664455620 C37 C -0.088628830 0.294896480 0.633335660 H1 H -0.047039530 0.735378690 0.583326190 H2 H 0.155790180 0.787815710 0.612450960 H3 H -0.073972870 0.519909020 0.606628080 H4 H 0.097329670 0.319996180 0.663005510 H5 H 0.295827650 0.457994270 0.629899150 H6 H 0.122875600 0.491579890 0.535921910 H7 H 0.271682760 0.526219680 0.717405240 H8 H 0.070455010 0.639657250 0.725899420 H9 H 0.346395150 0.383972220 0.555808930 H10 H 0.175542490 0.417592880 0.463681380 H11 H 0.079386300 0.689405180 0.812216440 H12 H 0.277801390 0.577925100 0.804449550 H13 H 0.232860900 0.646352420 0.874527990 H14 H 0.343155010 0.334477720 0.474722860 H15 H -0.126284830 0.137053130 0.647220040 H16 H -0.127109580 0.332673550 0.621593780 H17 H 0.042128710 0.136908510 0.677083740 H18 H -0.003231290 1.121565320 0.540754450 H19 H -0.050582160 0.944944210 0.555385260 H20 H 0.149397390 0.995174080 0.584286020 N1 N 0.307880910 0.363901830 0.491280700 N2 N 0.210360970 0.639624380 0.844772020 N3 N 0.018523960 1.053158130 0.553526480 N4 N -0.090276320 0.182700260 0.647663810 O1 O 0.137832250 0.708024140 0.891365140 O2 O 0.268139990 0.339652800 0.419035710 O3 O 0.092942840 1.177345780 0.550529520 O4 O -0.052433410 0.014263550 0.676309030 #END data_SH1_01375 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.413 _cell_length_b 11.4482 _cell_length_c 23.383 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111800770 0.670001540 0.552327880 C2 C 0.140012750 0.747246570 0.594494620 C3 C 0.191453210 0.746074690 0.581047100 C4 C 0.223392770 0.809394830 0.613443570 C5 C 0.205645730 0.876500000 0.660526190 C6 C 0.153920770 0.878104480 0.674315160 C7 C 0.121787230 0.809921250 0.638863440 C8 C 0.152623100 0.624599070 0.513371260 C9 C 0.199174660 0.670979910 0.531370310 C10 C 0.240653610 0.641519370 0.502387040 C11 C 0.237688120 0.564848440 0.454346470 C12 C 0.190961970 0.517827430 0.435984320 C13 C 0.148351780 0.551538170 0.467960760 C14 C 0.082822280 0.572214090 0.581581720 C15 C 0.031674310 0.581398170 0.567364260 C16 C -0.000844480 0.502539950 0.589014440 C17 C 0.016011960 0.411290620 0.625657230 C18 C 0.067438240 0.401495820 0.640150270 C19 C 0.100206220 0.486763830 0.616238500 C20 C 0.071742170 0.735975110 0.519870990 C21 C 0.024889190 0.681677290 0.529578300 C22 C -0.016014640 0.726722980 0.504542840 C23 C -0.012153590 0.827496550 0.468846080 C24 C 0.034879910 0.882611470 0.458879410 C25 C 0.076860540 0.831764340 0.486236040 C26 C 0.038213640 0.980188390 0.424238160 C27 C -0.003149530 1.032030890 0.396658350 C28 C -0.052339090 0.876759930 0.442450980 C29 C 0.083380750 0.312785780 0.675673230 C30 C 0.051322760 0.227145650 0.699877190 C31 C -0.015276670 0.329111720 0.648757180 C32 C 0.137116250 0.943378840 0.720010670 C33 C 0.168533450 1.011762810 0.755771910 C34 C 0.236323150 0.942170490 0.694741640 C35 C 0.188494850 0.443649680 0.389398440 C36 C 0.230494210 0.409118580 0.357053790 C37 C 0.278481820 0.532126440 0.423458670 H1 H 0.262199480 0.809981080 0.604235030 H2 H 0.083095040 0.810073290 0.648505530 H3 H 0.276061200 0.675171030 0.515041150 H4 H 0.113191560 0.517323130 0.454890160 H5 H -0.039448690 0.507526980 0.578992040 H6 H 0.138687350 0.480840670 0.626580430 H7 H -0.051631810 0.687571410 0.511152230 H8 H 0.112238830 0.871687550 0.479286790 H9 H -0.054133470 0.329782080 0.640238470 H10 H 0.121579210 0.304710390 0.686723060 H11 H 0.073043690 1.021877550 0.416541990 H12 H -0.088760520 0.841436190 0.447508110 H13 H -0.077268360 1.007107510 0.389935390 H14 H -0.021587510 0.184382550 0.699836690 H15 H 0.304688660 0.436348580 0.356065490 H16 H 0.314731390 0.562966260 0.434127580 H17 H 0.153900310 0.408168790 0.375379290 H18 H 0.241358220 1.052324150 0.763599040 H19 H 0.275344940 0.946046550 0.687571300 H20 H 0.098689640 0.945178640 0.730638020 N1 N 0.001589510 0.244196900 0.683103680 N2 N -0.047639190 0.971597670 0.409094200 N3 N 0.218624580 1.004475250 0.738764470 N4 N 0.274618120 0.459867890 0.378437280 O1 O -0.004604030 1.117481210 0.365394280 O2 O 0.061171940 0.145575220 0.731534780 O3 O 0.157907070 1.072347230 0.796949880 O4 O 0.232725920 0.344652110 0.315494290 #END data_SH1_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 26.3803 _cell_length_b 15.6908 _cell_length_c 20.3327 _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 0.341936300 0.634161740 0.605881500 C2 C 0.375493780 0.696224750 0.644615900 C3 C 0.361992650 0.783227400 0.629290360 C4 C 0.387299700 0.849046090 0.658538580 C5 C 0.427051260 0.831317830 0.704196320 C6 C 0.440847640 0.743912200 0.719864180 C7 C 0.413022910 0.676868130 0.687726990 C8 C 0.307835790 0.695013840 0.566803810 C9 C 0.320561210 0.782486160 0.581646830 C10 C 0.294676160 0.847387800 0.552030600 C11 C 0.255092530 0.828236250 0.506469700 C12 C 0.242075020 0.740350030 0.491288940 C13 C 0.270487870 0.674313990 0.523799800 C14 C 0.372196960 0.572867810 0.562168320 C15 C 0.360976100 0.485567380 0.579453860 C16 C 0.383962390 0.420333060 0.546441740 C17 C 0.419025960 0.438967780 0.494910880 C18 C 0.430502900 0.526678460 0.477239540 C19 C 0.405282890 0.593080180 0.513521380 C20 C 0.312223970 0.572540360 0.649955100 C21 C 0.324253950 0.485366700 0.633210420 C22 C 0.301868800 0.419882170 0.666619950 C23 C 0.266628080 0.438129120 0.718028760 C24 C 0.254334090 0.525708420 0.735153630 C25 C 0.278940830 0.592385820 0.698465810 C26 C 0.220156550 0.542677840 0.785031550 C27 C 0.195297170 0.477181840 0.822085940 C28 C 0.242868590 0.374371110 0.753455060 C29 C 0.464516750 0.544025770 0.427251070 C30 C 0.489985020 0.478808200 0.390602730 C31 C 0.443370910 0.375475930 0.459871320 C32 C 0.479409260 0.727445440 0.764146950 C33 C 0.507523360 0.793312260 0.796609600 C34 C 0.453921410 0.895430300 0.735226700 C35 C 0.203670610 0.722502170 0.447094680 C36 C 0.174981780 0.787351630 0.414261100 C37 C 0.227664560 0.891375330 0.475074340 H1 H 0.377888640 0.914951850 0.647866940 H2 H 0.422786700 0.611291990 0.698812240 H3 H 0.303498420 0.913620510 0.562336040 H4 H 0.261309930 0.608397100 0.513083360 H5 H 0.376188190 0.354219430 0.558478110 H6 H 0.413376600 0.658874100 0.501029360 H7 H 0.310258130 0.353857760 0.654994820 H8 H 0.270231630 0.658085610 0.710549450 H9 H 0.437086680 0.308429550 0.469726310 H10 H 0.473321530 0.609083310 0.413709060 H11 H 0.210742620 0.607634140 0.798167610 H12 H 0.249776820 0.307397580 0.744015850 H13 H 0.192656610 0.346283770 0.827274480 H14 H 0.493842260 0.347945610 0.386224150 H15 H 0.170728970 0.918166840 0.409660800 H16 H 0.234807070 0.958518450 0.483439710 H17 H 0.193682000 0.657311010 0.435451060 H18 H 0.510622580 0.924260700 0.800466720 H19 H 0.446185510 0.962306670 0.726484920 H20 H 0.489975520 0.662623330 0.776154240 N1 N 0.476180570 0.394855020 0.411628710 N2 N 0.209878580 0.393385970 0.801575750 N3 N 0.491141150 0.876900360 0.777965840 N4 N 0.190618310 0.871512980 0.432438340 O1 O 0.164689780 0.484486890 0.866835600 O2 O 0.520528880 0.486451150 0.345815870 O3 O 0.542063120 0.786456190 0.836297680 O4 O 0.140516180 0.779260280 0.374610030 #END data_SH1_01377 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.5406 _cell_length_b 13.5085 _cell_length_c 20.7026 _cell_angle_alpha 90.0 _cell_angle_beta 134.5494 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791747010 0.198071980 0.946750340 C2 C 0.740052560 0.302239980 0.919213470 C3 C 0.627686400 0.299316820 0.884049680 C4 C 0.566083230 0.384486950 0.855424030 C5 C 0.613351490 0.476094560 0.860473190 C6 C 0.726394270 0.479607920 0.895790070 C7 C 0.787802490 0.387827280 0.925073300 C8 C 0.696903660 0.135361900 0.923553960 C9 C 0.601267620 0.197133060 0.886713040 C10 C 0.507025620 0.156049590 0.861381660 C11 C 0.503719310 0.052001920 0.871543330 C12 C 0.599654400 -0.010632950 0.908570950 C13 C 0.696904040 0.036263690 0.934218230 C14 C 0.825525090 0.164121450 0.897656780 C15 C 0.944855140 0.139878500 0.962534780 C16 C 0.992900370 0.107849230 0.933174060 C17 C 0.924595250 0.098520040 0.838253930 C18 C 0.804432720 0.122779130 0.772560130 C19 C 0.757924800 0.156201970 0.806978210 C20 C 0.904518740 0.190589850 1.046587150 C21 C 0.993226850 0.156089430 1.053730050 C22 C 1.101042390 0.144092570 1.137048450 C23 C 1.125366240 0.165823570 1.216743960 C24 C 1.036516340 0.200574210 1.210081880 C25 C 0.924348460 0.211969380 1.120732000 C26 C 1.060987390 0.221420630 1.287693480 C27 C 1.172076880 0.210542130 1.377176740 C28 C 1.232930580 0.155038140 1.302760110 C29 C 0.739041110 0.113476750 0.680784210 C30 C 0.783811000 0.080349650 0.645255760 C31 C 0.968755320 0.066447840 0.804763130 C32 C 0.771370970 0.568716730 0.900377070 C33 C 0.711550030 0.660794280 0.871559320 C34 C 0.554798900 0.564503450 0.832452780 C35 C 0.595580430 -0.111317200 0.918134210 C36 C 0.499558170 -0.159308840 0.892990250 C37 C 0.410556120 0.006508060 0.847026850 H1 H 0.481501410 0.384279610 0.828739700 H2 H 0.872230190 0.389025170 0.951608190 H3 H 0.434076880 0.200823000 0.833534110 H4 H 0.769240740 -0.009277780 0.961953040 H5 H 1.082325810 0.089174470 0.980516410 H6 H 0.668470420 0.174638000 0.758987010 H7 H 1.169175500 0.118282590 1.144250030 H8 H 0.857013930 0.237798170 1.114449790 H9 H 1.057338530 0.046789870 0.848795670 H10 H 0.649524940 0.131332930 0.631326090 H11 H 0.995477720 0.247327950 1.283487700 H12 H 1.304148810 0.129576520 1.314046950 H13 H 1.332434500 0.167941980 1.439294220 H14 H 0.935567980 0.034819760 0.691185560 H15 H 0.341173550 -0.124237130 0.839196750 H16 H 0.335409820 0.047454270 0.818889000 H17 H 0.666522440 -0.158596630 0.945618550 H18 H 0.557853720 0.714002510 0.817295340 H19 H 0.470167610 0.568756680 0.805273510 H20 H 0.855428850 0.572148580 0.926552610 N1 N 0.902509500 0.058362730 0.715115830 N2 N 1.253394830 0.176044110 1.376558710 N3 N 0.601348220 0.649597370 0.837972030 N4 N 0.409773730 -0.091535090 0.857345890 O1 O 1.203452550 0.226574450 1.450033150 O2 O 0.734617440 0.069367170 0.566230970 O3 O 0.742452930 0.743363890 0.872413360 O4 O 0.486470140 -0.246915680 0.898292240 #END data_SH1_01378 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.7826 _cell_length_b 13.0738 _cell_length_c 18.5667 _cell_angle_alpha 90.0 _cell_angle_beta 96.2821 _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 0.387378310 0.701756830 0.312057800 C2 C 0.380164500 0.772711630 0.375448680 C3 C 0.395791530 0.874451810 0.362156430 C4 C 0.392516320 0.950084430 0.412033890 C5 C 0.373611160 0.927959950 0.477169830 C6 C 0.357810550 0.825740780 0.490917330 C7 C 0.362011250 0.748779390 0.436660620 C8 C 0.408792740 0.773841690 0.261155100 C9 C 0.413318890 0.875145780 0.292168590 C10 C 0.431698140 0.951635330 0.255570850 C11 C 0.446347650 0.930838350 0.186693080 C12 C 0.441899200 0.829063380 0.155141360 C13 C 0.422322290 0.751156320 0.195877940 C14 C 0.415446860 0.607922010 0.334982060 C15 C 0.391721960 0.515053840 0.314845990 C16 C 0.410776670 0.422110900 0.330287390 C17 C 0.454153030 0.417408430 0.366330730 C18 C 0.478232030 0.510558490 0.386757190 C19 C 0.456692910 0.606535590 0.369271380 C20 C 0.345100110 0.652554590 0.276657340 C21 C 0.348645560 0.542383690 0.279134080 C22 C 0.314475450 0.483206050 0.250452950 C23 C 0.275367790 0.530828550 0.218132060 C24 C 0.271563320 0.641667620 0.215440970 C25 C 0.308491280 0.700557860 0.246403420 C26 C 0.233539590 0.687013360 0.184021820 C27 C 0.196453360 0.629685770 0.152941010 C28 C 0.239782030 0.474691650 0.188303740 C29 C 0.520226090 0.505148310 0.421642310 C30 C 0.542194390 0.410361130 0.439496930 C31 C 0.475024680 0.325461570 0.383270990 C32 C 0.339560400 0.805126240 0.554180460 C33 C 0.335105690 0.880705730 0.608795790 C34 C 0.369484520 1.001545470 0.529495520 C35 C 0.456190940 0.809741110 0.088397570 C36 C 0.475751900 0.886277130 0.047065190 C37 C 0.465182990 1.005334770 0.147299510 H1 H 0.404007610 1.027123190 0.403341780 H2 H 0.350403060 0.672112900 0.445985800 H3 H 0.435469930 1.028372250 0.277682100 H4 H 0.418739260 0.674799510 0.173200280 H5 H 0.393654750 0.351239070 0.315742610 H6 H 0.474145280 0.676799110 0.384095330 H7 H 0.316314100 0.400305760 0.251627100 H8 H 0.306246190 0.783318050 0.244880540 H9 H 0.459542440 0.252386590 0.370073090 H10 H 0.538432930 0.574019270 0.437074990 H11 H 0.230370040 0.769443550 0.181739080 H12 H 0.239764180 0.391804130 0.187940390 H13 H 0.177488820 0.479802430 0.136543770 H14 H 0.530885710 0.255626820 0.429403610 H15 H 0.492433000 1.038645900 0.054152900 H16 H 0.469778780 1.083191210 0.166672910 H17 H 0.453032930 0.734260070 0.064432100 H18 H 0.348674880 1.032954130 0.628303890 H19 H 0.380373210 1.079651010 0.523736160 H20 H 0.327698280 0.729306310 0.564941200 N1 N 0.515851020 0.323313450 0.417201420 N2 N 0.203397410 0.521519600 0.158255410 N3 N 0.351567770 0.978581790 0.590270640 N4 N 0.478667760 0.983617810 0.082627940 O1 O 0.161443520 0.661139440 0.123970630 O2 O 0.578929120 0.396303190 0.469990740 O3 O 0.319652540 0.871427080 0.666323180 O4 O 0.489483310 0.878156930 -0.011970980 #END data_SH1_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 37.7092 _cell_length_b 13.3457 _cell_length_c 13.2672 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376389440 0.549954400 0.166083490 C2 C 0.347292510 0.469967990 0.158979990 C3 C 0.347238060 0.408312820 0.248497050 C4 C 0.323301280 0.332054500 0.257856850 C5 C 0.298425830 0.313765370 0.178825190 C6 C 0.298322020 0.375513580 0.088510650 C7 C 0.324076690 0.454901340 0.082337950 C8 C 0.392942670 0.527386250 0.269207590 C9 C 0.375189570 0.443475890 0.315996110 C10 C 0.385787710 0.410666840 0.408755450 C11 C 0.414429610 0.459717860 0.458970140 C12 C 0.432423180 0.544218210 0.412341320 C13 C 0.420248480 0.575866770 0.314552030 C14 C 0.403128850 0.545200100 0.079110540 C15 C 0.404080260 0.639694500 0.026033020 C16 C 0.426230870 0.651826150 -0.054516240 C17 C 0.448360950 0.570753820 -0.085763590 C18 C 0.447547580 0.475433590 -0.032700810 C19 C 0.423749470 0.466486230 0.051663710 C20 C 0.362184430 0.657263340 0.157025530 C21 C 0.379007630 0.708313710 0.073740660 C22 C 0.370178520 0.805230030 0.052133560 C23 C 0.344295570 0.855540790 0.112216370 C24 C 0.327253100 0.804639790 0.196160240 C25 C 0.337490020 0.702571320 0.215798720 C26 C 0.302216100 0.854050590 0.253864920 C27 C 0.291685570 0.955597580 0.235470840 C28 C 0.334345490 0.953572420 0.093736680 C29 C 0.469091050 0.397400270 -0.063577490 C30 C 0.492937450 0.404890270 -0.147348350 C31 C 0.471279040 0.578875870 -0.166729630 C32 C 0.274119580 0.357155590 0.012411670 C33 C 0.248296250 0.278511330 0.017198430 C34 C 0.273622510 0.237629280 0.184297760 C35 C 0.460130850 0.591196580 0.461626480 C36 C 0.472617200 0.560771500 0.558951210 C37 C 0.426251350 0.429671890 0.552900530 H1 H 0.322711370 0.284668960 0.324326350 H2 H 0.324390900 0.501719430 0.015543100 H3 H 0.372891580 0.347809870 0.445518950 H4 H 0.433352150 0.638754500 0.278617690 H5 H 0.427443250 0.722041180 -0.095656080 H6 H 0.422782370 0.395948560 0.092137980 H7 H 0.382426770 0.845241010 -0.010004440 H8 H 0.325061950 0.663425090 0.278103550 H9 H 0.473606520 0.647096010 -0.210533570 H10 H 0.468691020 0.326151410 -0.024598930 H11 H 0.289372890 0.816849930 0.316509940 H12 H 0.345670990 0.997147460 0.032791940 H13 H 0.302786800 1.070856480 0.137394930 H14 H 0.508503790 0.507985650 -0.253858730 H15 H 0.461744430 0.454685620 0.667182450 H16 H 0.414395190 0.367448200 0.593129860 H17 H 0.473701950 0.654153360 0.427585320 H18 H 0.232461700 0.166185520 0.113452820 H19 H 0.271802970 0.188034260 0.248765890 H20 H 0.273816000 0.402671790 -0.055117770 N1 N 0.491797450 0.501376000 -0.194461500 N2 N 0.309917350 0.999046220 0.151479600 N3 N 0.250537410 0.222120670 0.108806170 N4 N 0.453256270 0.477206610 0.598394990 O1 O 0.270040860 1.006499970 0.281027000 O2 O 0.513054140 0.341514530 -0.181231590 O3 O 0.225786060 0.255455460 -0.044855580 O4 O 0.496654640 0.596286460 0.609316840 #END data_SH1_01380 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2347 _cell_length_b 24.4833 _cell_length_c 16.7856 _cell_angle_alpha 90.0 _cell_angle_beta 81.4122 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071597080 0.076081680 0.178336670 C2 C 0.148684190 0.091156470 0.250148770 C3 C 0.094263840 0.142708970 0.284259730 C4 C 0.148424680 0.163865080 0.349108180 C5 C 0.258816760 0.134777260 0.382818430 C6 C 0.314113210 0.082867230 0.348808960 C7 C 0.253450210 0.062341070 0.280512290 C8 C -0.032640450 0.124529260 0.175085250 C9 C -0.016774180 0.163142550 0.238299400 C10 C -0.099810520 0.209543930 0.246362450 C11 C -0.202041070 0.219575650 0.192074800 C12 C -0.218604600 0.180896590 0.128305780 C13 C -0.128545610 0.132646150 0.122373790 C14 C 0.177679650 0.067797730 0.099820820 C15 C 0.161138580 0.013599300 0.068337740 C16 C 0.245587330 -0.002418560 -0.001578650 C17 C 0.349932870 0.034650640 -0.043180990 C18 C 0.367180270 0.089265820 -0.011857430 C19 C 0.275594860 0.104142830 0.062015820 C20 C -0.007322440 0.020835090 0.188308390 C21 C 0.047859140 -0.015158370 0.122523230 C22 C -0.007652760 -0.066710240 0.119557140 C23 C -0.120182750 -0.084710580 0.181713390 C24 C -0.176262760 -0.048710850 0.248110010 C25 C -0.114140120 0.005202540 0.248433900 C26 C -0.285249200 -0.066552910 0.308003430 C27 C -0.348397490 -0.120052560 0.308711930 C28 C -0.180296820 -0.136446880 0.181751790 C29 C 0.468554260 0.124849200 -0.052623420 C30 C 0.560659100 0.110778090 -0.126203210 C31 C 0.438216640 0.020610450 -0.114167870 C32 C 0.421049510 0.055031050 0.381911540 C33 C 0.482735900 0.074808310 0.449859410 C34 C 0.317531030 0.154275660 0.448413940 C35 C -0.317944040 0.191002940 0.076055470 C36 C -0.408495260 0.238782740 0.081013850 C37 C -0.288849700 0.265845660 0.197449210 H1 H 0.109391170 0.202507210 0.375844070 H2 H 0.293360300 0.023687780 0.254356760 H3 H -0.089979610 0.239189090 0.293334940 H4 H -0.139396640 0.103343550 0.075185320 H5 H 0.235292460 -0.042901550 -0.026486080 H6 H 0.286940610 0.144704320 0.086283550 H7 H 0.031912980 -0.094534790 0.070799930 H8 H -0.154623730 0.032614840 0.297472550 H9 H 0.432714330 -0.019190800 -0.141801330 H10 H 0.482249310 0.165590240 -0.029828690 H11 H -0.327755570 -0.040084110 0.357687950 H12 H -0.145106250 -0.165925320 0.134670200 H13 H -0.329433860 -0.190266630 0.240567310 H14 H 0.599675440 0.045679600 -0.203990100 H15 H -0.447251890 0.308238630 0.149932480 H16 H -0.283715530 0.296808390 0.243077020 H17 H -0.331122980 0.162479420 0.028387490 H18 H 0.463682220 0.140637650 0.526937660 H19 H 0.282790270 0.192574970 0.477538700 H20 H 0.462956020 0.016363830 0.357059950 N1 N 0.535453200 0.056310290 -0.152031430 N2 N -0.286042550 -0.152298250 0.241016960 N3 N 0.421296700 0.126049950 0.478884660 N4 N -0.384123250 0.274232520 0.145559520 O1 O -0.444365050 -0.140140880 0.358007280 O2 O 0.653331340 0.138589430 -0.167156320 O3 O 0.576868290 0.053934220 0.483956320 O4 O -0.499301970 0.251934850 0.038574480 #END data_SH1_01381 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.9312 _cell_length_b 13.3012 _cell_length_c 61.0715 _cell_angle_alpha 90.0 _cell_angle_beta 23.4669 _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 0.010658570 0.568998180 0.169867470 C2 C 0.069291050 0.655951240 0.163643280 C3 C -0.049149200 0.703936760 0.216135330 C4 C -0.021049290 0.783602600 0.219931920 C5 C 0.125676630 0.818997400 0.171827710 C6 C 0.245442230 0.771072770 0.118856200 C7 C 0.210050730 0.687423180 0.117055770 C8 C -0.153897390 0.572460390 0.231514490 C9 C -0.185813590 0.652808540 0.257695850 C10 C -0.326568370 0.669299400 0.312842610 C11 C -0.441513900 0.606785230 0.344315790 C12 C -0.410216380 0.525774030 0.318245240 C13 C -0.260138320 0.511530860 0.260038750 C14 C 0.045938850 0.580096940 0.133282590 C15 C 0.128045610 0.494120220 0.097365520 C16 C 0.171016180 0.488654320 0.061173890 C17 C 0.134327420 0.568220110 0.059104340 C18 C 0.051705450 0.654983590 0.095131420 C19 C 0.009050070 0.657130000 0.132511060 C20 C 0.081335940 0.467487740 0.151021110 C21 C 0.149725310 0.425167240 0.108225940 C22 C 0.219489210 0.334505080 0.085450720 C23 C 0.224343630 0.282052460 0.104165440 C24 C 0.155754480 0.324180650 0.147222420 C25 C 0.083635730 0.419896410 0.169875610 C26 C 0.161110760 0.272766330 0.165042030 C27 C 0.232367760 0.177454120 0.142993240 C28 C 0.293451330 0.190094350 0.082570580 C29 C 0.016735090 0.731626450 0.092797760 C30 C 0.058233280 0.730824050 0.055874330 C31 C 0.174962650 0.566601630 0.023297070 C32 C 0.387142110 0.805952030 0.072520940 C33 C 0.424482920 0.889083720 0.073504470 C34 C 0.160384690 0.899309980 0.173285230 C35 C -0.522347240 0.465663540 0.349106020 C36 C -0.672338570 0.478691200 0.407062520 C37 C -0.585889740 0.620086700 0.400235970 H1 H -0.108066090 0.820948990 0.258870360 H2 H 0.297967930 0.650749810 0.077905880 H3 H -0.353427160 0.729144600 0.333488540 H4 H -0.234729760 0.451486190 0.239894180 H5 H 0.232780130 0.424897490 0.033756410 H6 H -0.052611100 0.721245420 0.159687040 H7 H 0.271709730 0.301099080 0.053253380 H8 H 0.031864160 0.452464770 0.202025850 H9 H 0.236646860 0.504944820 -0.004981620 H10 H -0.044729810 0.796530320 0.119434990 H11 H 0.110415320 0.303457750 0.197064370 H12 H 0.347373190 0.153205050 0.050385700 H13 H 0.347221560 0.075107970 0.084900440 H14 H 0.169168680 0.640692530 -0.004125120 H15 H -0.797261310 0.570433780 0.469765710 H16 H -0.619101820 0.678558540 0.422989650 H17 H -0.500234780 0.405166090 0.330104180 H18 H 0.323814460 0.989899510 0.128832640 H19 H 0.078098790 0.939420290 0.210962820 H20 H 0.477076070 0.770817640 0.032896950 N1 N 0.138944280 0.642499160 0.022235430 N2 N 0.296344280 0.142426550 0.100955640 N3 N 0.299391890 0.931021290 0.127384530 N4 N -0.691811830 0.560141240 0.428823870 O1 O 0.243999010 0.125537830 0.155400990 O2 O 0.033731270 0.793738590 0.050203670 O3 O 0.544726110 0.926172530 0.035524070 O4 O -0.779694700 0.430620660 0.438298710 #END data_SH1_01382 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.4198 _cell_length_b 11.9749 _cell_length_c 27.7332 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.928169960 0.243576060 0.594566360 C2 C 0.900991740 0.359135610 0.601036050 C3 C 0.858991400 0.356286330 0.639176170 C4 C 0.829502830 0.450836510 0.650972740 C5 C 0.840437400 0.552139610 0.625432010 C6 C 0.882649060 0.555640720 0.587004160 C7 C 0.912559160 0.453770220 0.575972280 C8 C 0.897203910 0.174443410 0.633081710 C9 C 0.856674590 0.243195200 0.658801030 C10 C 0.824325520 0.198015540 0.694845930 C11 C 0.830831300 0.082779970 0.706884650 C12 C 0.871537020 0.013070340 0.681154820 C13 C 0.904580560 0.064677380 0.643481630 C14 C 0.921235110 0.196569720 0.543458560 C15 C 0.976465290 0.172904970 0.522616180 C16 C 0.980140030 0.130237220 0.477042010 C17 C 0.929194240 0.109253140 0.450247860 C18 C 0.873457520 0.132857930 0.470992460 C19 C 0.871906250 0.177755310 0.519126920 C20 C 0.993254820 0.244184720 0.600688470 C21 C 1.020565640 0.202065080 0.557659320 C22 C 1.078730680 0.195429640 0.555381970 C23 C 1.112227590 0.230302150 0.595680580 C24 C 1.085037890 0.272780340 0.639108480 C25 C 1.023632740 0.278073000 0.639690200 C26 C 1.117878430 0.306346680 0.677930750 C27 C 1.179024910 0.301707570 0.678019400 C28 C 1.171223790 0.225435110 0.595345860 C29 C 0.824382480 0.112219560 0.444735260 C30 C 0.825073640 0.067578220 0.396793220 C31 C 0.930396550 0.066125520 0.404000720 C32 C 0.892906030 0.654182860 0.562492080 C33 C 0.863568880 0.756376190 0.572955810 C34 C 0.811850600 0.650265280 0.635855110 C35 C 0.877506080 -0.098436210 0.693103060 C36 C 0.845004490 -0.151260670 0.730476540 C37 C 0.799215730 0.032711340 0.743028930 H1 H 0.797739080 0.450899200 0.679472330 H2 H 0.944193300 0.454806100 0.547424580 H3 H 0.793585790 0.247861490 0.714711010 H4 H 0.935146740 0.013982490 0.623901750 H5 H 1.021101870 0.111746210 0.460566890 H6 H 0.830718840 0.195884560 0.535182520 H7 H 1.100280940 0.164103740 0.523482640 H8 H 1.002614920 0.309514950 0.671775650 H9 H 0.970014800 0.046087210 0.385761750 H10 H 0.782687560 0.129485710 0.459841600 H11 H 1.098067470 0.338090210 0.710423670 H12 H 1.195007230 0.194945400 0.564521130 H13 H 1.244856320 0.254977600 0.633210980 H14 H 0.883075090 0.015614230 0.345774040 H15 H 0.782882090 -0.111867490 0.780115850 H16 H 0.767932320 0.078324500 0.764029920 H17 H 0.907678620 -0.151050920 0.674177140 H18 H 0.801858290 0.815842190 0.619113850 H19 H 0.779736480 0.655268970 0.663903710 H20 H 0.924234160 0.657694140 0.533832970 N1 N 0.881793560 0.047208730 0.379630410 N2 N 1.201662930 0.258821500 0.633772480 N3 N 0.822998560 0.744355410 0.611237400 N4 N 0.806225140 -0.075881070 0.753592220 O1 O 1.212214190 0.328826450 0.709933010 O2 O 0.784814280 0.046114530 0.370349450 O3 O 0.869027280 0.847724880 0.553873390 O4 O 0.846610610 -0.248252020 0.744081970 #END data_SH1_01383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.2071 _cell_length_b 22.6464 _cell_length_c 26.7781 _cell_angle_alpha 90.0 _cell_angle_beta 154.823 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076498740 0.333168880 0.932955410 C2 C 0.324113020 0.321028400 1.059025590 C3 C 0.446483640 0.339185790 1.074048340 C4 C 0.670905280 0.332281430 1.180277740 C5 C 0.783294210 0.307077700 1.276020850 C6 C 0.661227020 0.288702440 1.261555250 C7 C 0.425045800 0.296927940 1.147894540 C8 C 0.070552020 0.360193970 0.877600760 C9 C 0.291222280 0.363171800 0.962958350 C10 C 0.323808430 0.385905330 0.931930370 C11 C 0.138906970 0.406635480 0.814966410 C12 C -0.083669680 0.403777940 0.728584410 C13 C -0.109138040 0.379437480 0.765684420 C14 C -0.067392260 0.277716050 0.868990370 C15 C -0.229889270 0.285755310 0.829952800 C16 C -0.375808910 0.241511260 0.770727000 C17 C -0.366654170 0.187460510 0.747743150 C18 C -0.203564100 0.179055040 0.786759860 C19 C -0.053591440 0.227014290 0.848806630 C20 C -0.021239560 0.373738300 0.926234280 C21 C -0.201623470 0.344552260 0.865008920 C22 C -0.312617980 0.372954980 0.849099840 C23 C -0.249315800 0.431479180 0.893260740 C24 C -0.067934110 0.461133380 0.954967080 C25 C 0.043641640 0.429302290 0.969408530 C26 C -0.007945730 0.517814280 0.997398990 C27 C -0.116992400 0.550187730 0.983884860 C28 C -0.355813100 0.462288310 0.879683010 C29 C -0.196127420 0.126536480 0.764037650 C30 C -0.343956210 0.078317710 0.702440260 C31 C -0.510252880 0.141230110 0.688180000 C32 C 0.771683490 0.264335950 1.354847650 C33 C 1.006597030 0.255800960 1.468583660 C34 C 1.010115900 0.299058450 1.385407490 C35 C -0.261596120 0.423980420 0.615545960 C36 C -0.239509220 0.448339580 0.577008510 C37 C 0.162269970 0.430056260 0.778781510 H1 H 0.766631040 0.345561310 1.193836410 H2 H 0.331295300 0.283485040 1.135481540 H3 H 0.487880790 0.388633290 0.994392180 H4 H -0.273909160 0.376952550 0.702454320 H5 H -0.499426060 0.246442540 0.740477230 H6 H 0.069164500 0.221538310 0.878580430 H7 H -0.448675030 0.352006390 0.803420190 H8 H 0.179289290 0.450721240 1.015191470 H9 H -0.636878940 0.143665000 0.655958090 H10 H -0.075399110 0.119831390 0.792687760 H11 H 0.126816600 0.540282690 1.043451630 H12 H -0.492561450 0.443607380 0.834892460 H13 H -0.371652370 0.539535610 0.911813720 H14 H -0.603712590 0.057240220 0.624089510 H15 H 0.004034200 0.466312560 0.642441520 H16 H 0.321893830 0.433864000 0.837276850 H17 H -0.427931970 0.422053870 0.550581440 H18 H 1.277700210 0.269519000 1.553734830 H19 H 1.113986450 0.311480520 1.404011960 H20 H 0.682402390 0.250515180 1.345017170 N1 N -0.497885300 0.090872800 0.667774140 N2 N -0.292736910 0.517300290 0.922145770 N3 N 1.111508070 0.275228690 1.473910370 N4 N -0.014606880 0.449231240 0.668189270 O1 O -0.078744190 0.600051420 1.017389770 O2 O -0.352802470 0.030263350 0.677544250 O3 O 1.121191880 0.234913660 1.556788320 O4 O -0.383486700 0.467406580 0.480206470 #END data_SH1_01384 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 14.4411 _cell_length_b 53.1844 _cell_length_c 23.5522 _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 0.319932470 0.543764070 0.626894180 C2 C 0.334156260 0.569111720 0.656697450 C3 C 0.357654020 0.565258190 0.715689140 C4 C 0.373335940 0.585449600 0.750220580 C5 C 0.366357590 0.610301930 0.727685150 C6 C 0.342741010 0.614325610 0.668353070 C7 C 0.326896470 0.592429100 0.633758180 C8 C 0.337814160 0.525027130 0.675165240 C9 C 0.359900000 0.538263750 0.726996810 C10 C 0.378359930 0.525101930 0.775498240 C11 C 0.375693080 0.498266490 0.774609740 C12 C 0.353515500 0.484816180 0.722599070 C13 C 0.334601250 0.499555830 0.672662410 C14 C 0.223743070 0.540970550 0.600021600 C15 C 0.232028680 0.536094630 0.539886470 C16 C 0.154324940 0.532971720 0.507573320 C17 C 0.065178420 0.534551440 0.533557090 C18 C 0.056303200 0.539451990 0.594058420 C19 C 0.140281960 0.542603190 0.626213730 C20 C 0.384027060 0.539952990 0.575687900 C21 C 0.330176060 0.535472450 0.524985590 C22 C 0.373739740 0.531581570 0.474259500 C23 C 0.472517900 0.531975550 0.471707310 C24 C 0.527173540 0.536472910 0.522562450 C25 C 0.477951420 0.540461340 0.574946100 C26 C 0.622803690 0.536819080 0.519620660 C27 C 0.673003710 0.532891940 0.467885870 C28 C 0.520208220 0.528159830 0.421522560 C29 C -0.030363520 0.540943430 0.618801480 C30 C -0.114702920 0.537862030 0.587498220 C31 C -0.015746410 0.531539540 0.502906310 C32 C 0.336152340 0.638473000 0.646958110 C33 C 0.351668050 0.660489940 0.680725660 C34 C 0.381490920 0.631410770 0.760693610 C35 C 0.351127060 0.458823570 0.722199790 C36 C 0.369745310 0.443836510 0.771463370 C37 C 0.393783030 0.484000880 0.822432670 H1 H 0.391086890 0.583061260 0.794675860 H2 H 0.309218060 0.595067320 0.589409700 H3 H 0.395132560 0.534595880 0.814975040 H4 H 0.317929230 0.489847750 0.633487650 H5 H 0.158669940 0.529292350 0.462322060 H6 H 0.135011920 0.546272870 0.671387490 H7 H 0.334884540 0.528176070 0.435567580 H8 H 0.517568310 0.543840940 0.613305890 H9 H -0.015627250 0.527832570 0.457662680 H10 H -0.037734530 0.544581410 0.663796430 H11 H 0.664133570 0.540150290 0.557219700 H12 H 0.485085930 0.524680780 0.381627870 H13 H 0.647531680 0.525825250 0.383416730 H14 H -0.157596820 0.530892040 0.505680200 H15 H 0.404121450 0.448479260 0.855602830 H16 H 0.410881480 0.492451090 0.862966890 H17 H 0.334695520 0.448630040 0.683714640 H18 H 0.385649100 0.669923690 0.762858850 H19 H 0.399397840 0.630167500 0.805287630 H20 H 0.318620980 0.641675380 0.602860160 N1 N -0.098684370 0.533120820 0.528458590 N2 N 0.613172970 0.528635950 0.420361350 N3 N 0.374446970 0.654569330 0.738371090 N4 N 0.390790120 0.458777920 0.820369970 O1 O 0.756685170 0.532779090 0.460222240 O2 O -0.194478460 0.538780880 0.604655500 O3 O 0.347832010 0.682567450 0.666564400 O4 O 0.369662500 0.420956960 0.776131590 #END data_SH1_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.6842 _cell_length_b 17.1994 _cell_length_c 13.697 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962425220 0.355068680 0.322619400 C2 C 0.985165000 0.291957070 0.397317010 C3 C 1.065708800 0.309572900 0.443485620 C4 C 1.098094110 0.260658950 0.512753630 C5 C 1.051952250 0.192238020 0.539107380 C6 C 0.970845450 0.174132010 0.492954280 C7 C 0.939495260 0.227540720 0.420428190 C8 C 1.038581930 0.410596700 0.331064270 C9 C 1.098415160 0.382222470 0.402921770 C10 C 1.171208560 0.423072650 0.422072640 C11 C 1.187682400 0.493762800 0.370763590 C12 C 1.127753100 0.522677780 0.298340860 C13 C 1.052026600 0.477479100 0.280850870 C14 C 0.949419680 0.323259290 0.219078740 C15 C 0.865080990 0.342407340 0.184119910 C16 C 0.840060920 0.319490390 0.093031320 C17 C 0.897646320 0.276641300 0.032825380 C18 C 0.982632940 0.257163440 0.067519390 C19 C 1.005884800 0.282650580 0.164024690 C20 C 0.876521390 0.394449990 0.343035370 C21 C 0.820441540 0.385997440 0.260024150 C22 C 0.740263340 0.416936890 0.262720470 C23 C 0.712366150 0.457535970 0.347857120 C24 C 0.768456710 0.466275220 0.431682740 C25 C 0.852303550 0.432622930 0.425164590 C26 C 0.740802010 0.505695240 0.513781250 C27 C 0.657600130 0.539566590 0.521619760 C28 C 0.631905600 0.489986210 0.354575610 C29 C 1.037908950 0.215647510 0.008620850 C30 C 1.015910790 0.189784820 -0.087599200 C31 C 0.875700460 0.252000310 -0.059939920 C32 C 0.926677870 0.107710620 0.519005110 C33 C 0.956856010 0.053877600 0.591004300 C34 C 1.081723220 0.140706060 0.608712160 C35 C 1.144317550 0.591209440 0.249068290 C36 C 1.219317390 0.636974690 0.265480660 C37 C 1.260304700 0.537439140 0.387221830 H1 H 1.158451860 0.272573170 0.548515150 H2 H 0.879112470 0.214984000 0.385240550 H3 H 1.217165700 0.403012740 0.475697690 H4 H 1.006610440 0.498140900 0.227093740 H5 H 0.777062770 0.333131840 0.065064180 H6 H 1.069004000 0.268649410 0.191127470 H7 H 0.696914390 0.411391800 0.201343950 H8 H 0.895011960 0.438572080 0.486972030 H9 H 0.813758350 0.263938070 -0.091625040 H10 H 1.101305200 0.200855300 0.033741400 H11 H 0.782043930 0.512527430 0.576568000 H12 H 0.585987040 0.486260230 0.295643120 H13 H 0.548296370 0.551438330 0.439871630 H14 H 0.914548260 0.193955460 -0.182842340 H15 H 1.327530970 0.635344970 0.350403090 H16 H 1.308349400 0.520261630 0.439830120 H17 H 1.100131670 0.613240650 0.195025220 H18 H 1.059264840 0.039355390 0.683129490 H19 H 1.141511010 0.149617250 0.646755630 H20 H 0.866255980 0.093695960 0.485103740 N1 N 0.931162090 0.211776920 -0.114987010 N2 N 0.607345820 0.527860080 0.435580100 N3 N 1.036978290 0.076778350 0.632065900 N4 N 1.274162980 0.603730620 0.337892520 O1 O 0.626435490 0.575395190 0.589886670 O2 O 1.059099150 0.153029190 -0.145750580 O3 O 0.923613300 -0.006165620 0.619717730 O4 O 1.240537820 0.697928920 0.226647970 #END data_SH1_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 13.3623 _cell_length_b 14.5296 _cell_length_c 28.7535 _cell_angle_alpha 90.0 _cell_angle_beta 47.5433 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.320105220 0.831139240 0.208664140 C2 C 0.282418740 0.735660070 0.201767670 C3 C 0.201609850 0.744223150 0.185420850 C4 C 0.156881720 0.667155600 0.176977310 C5 C 0.190423600 0.578392690 0.184400360 C6 C 0.271719740 0.569239170 0.200846160 C7 C 0.316348080 0.652547130 0.209215180 C8 C 0.252186920 0.895129850 0.194512170 C9 C 0.183105320 0.841871560 0.180973890 C10 C 0.115519000 0.885454320 0.167033870 C11 C 0.113648020 0.983664200 0.165934590 C12 C 0.182948090 1.037720710 0.179511900 C13 C 0.252660670 0.988503320 0.193930870 C14 C 0.272216160 0.847532180 0.273755480 C15 C 0.386221050 0.869577150 0.267538150 C16 C 0.366194660 0.886793470 0.320016880 C17 C 0.232273770 0.882873970 0.380839690 C18 C 0.117041110 0.860736440 0.387461010 C19 C 0.143553890 0.843158920 0.330717600 C20 C 0.473617780 0.846212440 0.164614650 C21 C 0.509547130 0.868765750 0.200707580 C22 C 0.641901460 0.884976880 0.170612900 C23 C 0.744124270 0.879483870 0.103474520 C24 C 0.708722120 0.856822790 0.066836330 C25 C 0.567852710 0.840372240 0.100791360 C26 C 0.808515860 0.851669570 0.001833380 C27 C 0.949211210 0.867804690 -0.032779480 C28 C 0.879609240 0.895201550 0.070581960 C29 C -0.012243270 0.857127510 0.446586640 C30 C -0.040612030 0.874400510 0.503583670 C31 C 0.206135290 0.899696440 0.435522580 C32 C 0.303616700 0.482947530 0.207928680 C33 C 0.260124380 0.399276930 0.199795630 C34 C 0.147863470 0.498113700 0.176428140 C35 C 0.180515620 1.132802430 0.178315180 C36 C 0.111688760 1.182987660 0.164070080 C37 C 0.046858360 1.031346720 0.152125810 H1 H 0.096043570 0.671723240 0.164685060 H2 H 0.377077260 0.647055390 0.221485340 H3 H 0.062838240 0.847039220 0.156692020 H4 H 0.304902420 1.027673280 0.204181320 H5 H 0.450112720 0.903500960 0.316622550 H6 H 0.058856990 0.826532530 0.334739920 H7 H 0.671535690 0.902041390 0.196634480 H8 H 0.539556370 0.823394900 0.074248660 H9 H 0.285858760 0.916685940 0.434999260 H10 H -0.098704420 0.840720910 0.452034240 H11 H 0.783253010 0.834853410 -0.025880260 H12 H 0.915053190 0.912466060 0.094055750 H13 H 1.072631590 0.901161700 -0.016297580 H14 H 0.060905940 0.907951260 0.531927020 H15 H -0.002414670 1.158127270 0.141269170 H16 H -0.007394250 0.996649520 0.141450050 H17 H 0.231765760 1.173682680 0.188350000 H18 H 0.149307590 0.357085570 0.177781540 H19 H 0.086969240 0.498481180 0.164154180 H20 H 0.364066720 0.475369530 0.220160280 N1 N 0.079116380 0.895537160 0.492122770 N2 N 0.973632890 0.889552370 0.007407410 N3 N 0.180914940 0.415524530 0.183712180 N4 N 0.046781640 1.123769910 0.151422240 O1 O 1.045490800 0.865202590 -0.089710150 O2 O -0.149730870 0.873165760 0.557953780 O3 O 0.281937540 0.319875800 0.204787870 O4 O 0.102701160 1.266211700 0.161647610 #END data_SH1_01387 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4997 _cell_length_b 14.3392 _cell_length_c 28.5452 _cell_angle_alpha 90.0 _cell_angle_beta 91.715 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.567059190 0.229818720 0.554237760 C2 C 0.580164750 0.291189830 0.510938090 C3 C 0.602938050 0.385453140 0.524925450 C4 C 0.617577300 0.451937760 0.491691580 C5 C 0.610231400 0.427704630 0.443204760 C6 C 0.587339380 0.332971950 0.428863790 C7 C 0.572585360 0.265525100 0.465236780 C8 C 0.584777540 0.299101930 0.594439630 C9 C 0.605768730 0.390296790 0.576056180 C10 C 0.623908450 0.462763920 0.605997230 C11 C 0.621993660 0.447798010 0.655412910 C12 C 0.600919150 0.356203420 0.674169780 C13 C 0.582301880 0.282190380 0.641149730 C14 C 0.471636120 0.183842650 0.555242660 C15 C 0.480782280 0.083606450 0.557624940 C16 C 0.403854870 0.028773180 0.558851120 C17 C 0.314663550 0.071070120 0.557771830 C18 C 0.304924630 0.171909460 0.555377920 C19 C 0.388105360 0.226555020 0.554156900 C20 C 0.631668850 0.145136300 0.556319020 C21 C 0.578775780 0.059904820 0.558282310 C22 C 0.622925670 -0.024216070 0.560319050 C23 C 0.721364330 -0.027306370 0.560487620 C24 C 0.775056700 0.058189310 0.558519960 C25 C 0.725245480 0.145007020 0.556420670 C26 C 0.870365040 0.054413410 0.558695620 C27 C 0.921140710 -0.031309040 0.560765950 C28 C 0.769616910 -0.110472410 0.562495400 C29 C 0.218222110 0.212164700 0.554352670 C30 C 0.134669400 0.158937650 0.555535690 C31 C 0.234502830 0.018969660 0.558940270 C32 C 0.580386580 0.310243560 0.381810590 C33 C 0.594820110 0.376401800 0.345118870 C34 C 0.624318280 0.492167520 0.408100280 C35 C 0.599252640 0.342459960 0.722087300 C36 C 0.617590200 0.415250690 0.755485380 C37 C 0.639803370 0.518602630 0.687311690 H1 H 0.634768090 0.523232900 0.501280780 H2 H 0.555458680 0.194530040 0.455199010 H3 H 0.639863510 0.531925300 0.593079950 H4 H 0.566449080 0.213413690 0.654497340 H5 H 0.408854610 -0.046675540 0.560640140 H6 H 0.382185170 0.301864690 0.552366070 H7 H 0.584792940 -0.089231370 0.561818770 H8 H 0.764142000 0.209475510 0.554940760 H9 H 0.235292850 -0.056517540 0.560730570 H10 H 0.210211730 0.287149060 0.552575230 H11 H 0.910979210 0.117634610 0.557240540 H12 H 0.735220610 -0.177449300 0.564041190 H13 H 0.897019030 -0.172540720 0.564070430 H14 H 0.093153440 0.021916180 0.558749540 H15 H 0.650653650 0.554804730 0.756725910 H16 H 0.656098190 0.588962660 0.676443500 H17 H 0.583643950 0.274563400 0.736411110 H18 H 0.627384700 0.515097220 0.337284750 H19 H 0.641631530 0.564265730 0.415592670 H20 H 0.563387880 0.239941220 0.370760960 N1 N 0.151502770 0.060619540 0.557884140 N2 N 0.862243610 -0.111308790 0.562598210 N3 N 0.616950500 0.467428430 0.362763700 N4 N 0.637534560 0.502534110 0.733615050 O1 O 1.004616070 -0.043104120 0.561118640 O2 O 0.054944080 0.186621050 0.554802380 O3 O 0.590575110 0.364427700 0.302728510 O4 O 0.618072200 0.411339300 0.798248980 #END data_SH1_01388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2663 _cell_length_b 25.5257 _cell_length_c 24.018 _cell_angle_alpha 90.0 _cell_angle_beta 30.192 _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 0.478214340 0.386530860 0.330800740 C2 C 0.594605540 0.342846180 0.304847140 C3 C 0.479574040 0.294888020 0.359739750 C4 C 0.555748760 0.250816770 0.347726280 C5 C 0.749160860 0.252476330 0.280783840 C6 C 0.865804590 0.300604680 0.225280250 C7 C 0.778832580 0.345943180 0.240588390 C8 C 0.284451800 0.358397090 0.406371730 C9 C 0.289662340 0.304409280 0.421900680 C10 C 0.131194450 0.272102250 0.486686760 C11 C -0.039012250 0.291993070 0.538753170 C12 C -0.045315250 0.346287410 0.523501680 C13 C 0.125432350 0.378706220 0.454469720 C14 C 0.441983850 0.434701990 0.384913180 C15 C 0.526047440 0.480914510 0.319062820 C16 C 0.510541670 0.528378560 0.352380090 C17 C 0.411001700 0.531984490 0.452393180 C18 C 0.326016800 0.485640290 0.519098760 C19 C 0.346379470 0.436572980 0.480374110 C20 C 0.591870540 0.410174460 0.227045420 C21 C 0.617834910 0.465895240 0.222392650 C22 C 0.715746850 0.494802890 0.136264060 C23 C 0.791998270 0.469651010 0.051164780 C24 C 0.766426190 0.413585760 0.055295590 C25 C 0.662163800 0.384902660 0.147786920 C26 C 0.840879040 0.389612940 -0.027559380 C27 C 0.945036170 0.417501920 -0.120236750 C28 C 0.892291590 0.496981470 -0.037894800 C29 C 0.229904890 0.489564910 0.615825920 C30 C 0.208185460 0.538042900 0.655682860 C31 C 0.390927640 0.578999020 0.490043230 C32 C 1.052954920 0.301789240 0.160647500 C33 C 1.141961190 0.257077370 0.144443050 C34 C 0.833526140 0.209063530 0.265754640 C35 C -0.210877190 0.365154730 0.574295940 C36 C -0.382177180 0.333491560 0.643277000 C37 C -0.203498070 0.261056240 0.605166780 H1 H 0.472358560 0.214308960 0.388079250 H2 H 0.863662300 0.382178940 0.199823090 H3 H 0.131407840 0.231401470 0.499668280 H4 H 0.123384980 0.419300830 0.442154070 H5 H 0.572411380 0.563672870 0.304406060 H6 H 0.283941670 0.401594390 0.529041380 H7 H 0.737214710 0.536707570 0.130840690 H8 H 0.641667760 0.343058310 0.152254280 H9 H 0.449651500 0.615452930 0.445614940 H10 H 0.166120710 0.455312170 0.666082820 H11 H 0.822655980 0.347907810 -0.025276420 H12 H 0.918088820 0.538826330 -0.047622270 H13 H 1.035768310 0.492631160 -0.181718800 H14 H 0.282526630 0.615843080 0.611393420 H15 H -0.481431170 0.257865400 0.701637660 H16 H -0.211585970 0.220193630 0.621058670 H17 H -0.217082340 0.405501620 0.563485120 H18 H 1.076414350 0.179759920 0.191769080 H19 H 0.757245240 0.171619920 0.303965590 H20 H 1.141005760 0.337408280 0.118975770 N1 N 0.296525370 0.581243380 0.584443830 N2 N 0.962470400 0.472306730 -0.116776930 N3 N 1.015779020 0.211748950 0.202319080 N4 N -0.361589510 0.280804390 0.653112120 O1 O 1.016790440 0.400627880 -0.197728190 O2 O 0.127037970 0.546181980 0.739201950 O3 O 1.304799800 0.253517350 0.089675830 O4 O -0.535607660 0.345786870 0.692020410 #END data_SH1_01389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.3027 _cell_length_b 9.5056 _cell_length_c 23.9534 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.611614110 0.510808840 0.815740020 C2 C 0.581483450 0.399744730 0.829348690 C3 C 0.555176950 0.453479440 0.870342090 C4 C 0.525930830 0.371263590 0.888500060 C5 C 0.521560090 0.232335630 0.866762610 C6 C 0.547925890 0.177544210 0.825492840 C7 C 0.578251850 0.268363180 0.807732170 C8 C 0.599704070 0.633688220 0.853339230 C9 C 0.566332450 0.596734030 0.885029630 C10 C 0.550869210 0.691518930 0.921332880 C11 C 0.567856830 0.826893460 0.927711150 C12 C 0.601447670 0.864825240 0.895955260 C13 C 0.616638470 0.761211930 0.858272050 C14 C 0.652190310 0.460112240 0.826631710 C15 C 0.674439350 0.469017120 0.776128480 C16 C 0.711587850 0.428820610 0.776509480 C17 C 0.728215190 0.378141370 0.826993080 C18 C 0.705997030 0.368896080 0.877984850 C19 C 0.666987710 0.412525340 0.875376080 C20 C 0.613073420 0.549663550 0.753631840 C21 C 0.650486390 0.523847630 0.731427520 C22 C 0.658039710 0.551393130 0.676575860 C23 C 0.628802380 0.605668830 0.641464370 C24 C 0.591080020 0.631917320 0.663520610 C25 C 0.584580720 0.601171870 0.721584000 C26 C 0.562966660 0.684480450 0.629153560 C27 C 0.568897340 0.715703220 0.571277120 C28 C 0.634863810 0.635405880 0.585658840 C29 C 0.722376500 0.319674040 0.926653530 C30 C 0.761143840 0.275774120 0.930058880 C31 C 0.765669360 0.336088420 0.829773670 C32 C 0.543438640 0.042841530 0.804715350 C33 C 0.513442170 -0.049070120 0.821885490 C34 C 0.492492230 0.144583470 0.883653590 C35 C 0.617674910 0.996220370 0.902443170 C36 C 0.602964880 1.100694410 0.939735390 C37 C 0.553404740 0.926873620 0.963841870 H1 H 0.505788840 0.409145710 0.919258290 H2 H 0.598185370 0.229282160 0.776978710 H3 H 0.525814120 0.666349560 0.945621680 H4 H 0.641679710 0.787639160 0.834244720 H5 H 0.728908840 0.434480100 0.739138870 H6 H 0.649980940 0.406353130 0.912994500 H7 H 0.685903520 0.532918750 0.658881160 H8 H 0.556622220 0.620104520 0.738760740 H9 H 0.784284470 0.339445750 0.793825130 H10 H 0.706090180 0.312385890 0.964834720 H11 H 0.534794440 0.704388640 0.645151940 H12 H 0.662077500 0.619051860 0.565758680 H13 H 0.611523930 0.707844720 0.512765620 H14 H 0.808028150 0.258255140 0.879490240 H15 H 0.559192240 1.125987660 0.995570130 H16 H 0.528482910 0.907596200 0.989122860 H17 H 0.642679220 1.025507970 0.879008370 H18 H 0.467688330 -0.049199620 0.875112780 H19 H 0.471575910 0.176748450 0.914207520 H20 H 0.562903100 0.001047520 0.773985850 N1 N 0.780571390 0.288845430 0.877835460 N2 N 0.606833530 0.686378360 0.553597690 N3 N 0.489064680 0.014352540 0.862503030 N4 N 0.569965610 1.053407080 0.969001500 O1 O 0.546393990 0.762062460 0.537164510 O2 O 0.778533310 0.230841810 0.970397090 O3 O 0.506711970 -0.169090030 0.806547320 O4 O 0.614810340 1.219259940 0.948851840 #END data_SH1_01390 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4133 _cell_length_b 14.4386 _cell_length_c 26.2269 _cell_angle_alpha 90.0 _cell_angle_beta 78.8676 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715818640 0.564012760 0.633332970 C2 C 0.820774950 0.576388040 0.609143010 C3 C 0.831707550 0.600383030 0.554826420 C4 C 0.919881120 0.614629190 0.525705540 C5 C 1.000877930 0.605662280 0.549240160 C6 C 0.990421170 0.581534220 0.603887780 C7 C 0.896009320 0.567256410 0.632863490 C8 C 0.667993390 0.583500150 0.587031000 C9 C 0.738154160 0.604744130 0.541287200 C10 C 0.710736530 0.624381670 0.495439050 C11 C 0.612599750 0.623776210 0.493053500 C12 C 0.541584670 0.602456300 0.538935340 C13 C 0.574142600 0.582238180 0.586281750 C14 C 0.692554980 0.467950560 0.657376580 C15 C 0.650001090 0.476405110 0.711758260 C16 C 0.623651170 0.398834470 0.740768050 C17 C 0.638397480 0.309659260 0.717049260 C18 C 0.681181230 0.300614460 0.662334820 C19 C 0.707694870 0.384457130 0.633484240 C20 C 0.681971850 0.628222500 0.679786140 C21 C 0.643523760 0.574545040 0.725480990 C22 C 0.609172710 0.618232560 0.771447940 C23 C 0.611534930 0.716967320 0.774009540 C24 C 0.650123940 0.771448600 0.728178520 C25 C 0.685404480 0.722101070 0.680698170 C26 C 0.652086990 0.867037840 0.731084590 C27 C 0.617318660 0.917360730 0.777981160 C28 C 0.577765400 0.764777370 0.819498430 C29 C 0.695140810 0.213921500 0.639743790 C30 C 0.669227870 0.129715740 0.667823460 C31 C 0.613077150 0.228864830 0.744547350 C32 C 1.069332450 0.573015110 0.626297180 C33 C 1.163832730 0.586952030 0.598091170 C34 C 1.091748730 0.619284100 0.521618990 C35 C 0.446725590 0.602066080 0.536203550 C36 C 0.412981400 0.622004920 0.489442180 C37 C 0.580873780 0.643126360 0.447693310 H1 H 0.929998120 0.632715170 0.484834780 H2 H 0.886848020 0.549224090 0.673666540 H3 H 0.762033140 0.640558300 0.460528930 H4 H 0.522193660 0.566179660 0.620890600 H5 H 0.591554260 0.403307490 0.781685160 H6 H 0.739705710 0.379059590 0.592635060 H7 H 0.579927140 0.579508640 0.806324350 H8 H 0.714433190 0.761587480 0.646123570 H9 H 0.580797890 0.229114330 0.785446390 H10 H 0.726919750 0.206424890 0.599050350 H11 H 0.680658100 0.908238300 0.697202500 H12 H 0.547827680 0.729787750 0.855471970 H13 H 0.556005810 0.892144430 0.854274140 H14 H 0.609017310 0.087079950 0.741673360 H15 H 0.465510340 0.656310280 0.413178530 H16 H 0.628815520 0.659712720 0.411693440 H17 H 0.393300190 0.586287720 0.570124990 H18 H 1.232965980 0.620486920 0.524229930 H19 H 1.106095980 0.637438450 0.480757970 H20 H 1.062332350 0.555087300 0.666938720 N1 N 0.627774870 0.145896290 0.721234510 N2 N 0.580887220 0.857697420 0.820788060 N3 N 1.166665210 0.610382630 0.544757440 N4 N 0.488114480 0.642066780 0.446571870 O1 O 0.615409540 1.001020960 0.785124910 O2 O 0.678091810 0.049931730 0.652108320 O3 O 1.238265690 0.581369400 0.613649870 O4 O 0.331607990 0.623698100 0.482454750 #END data_SH1_01391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.7433 _cell_length_b 19.6965 _cell_length_c 13.4641 _cell_angle_alpha 90.0 _cell_angle_beta 66.9739 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408739030 0.741951130 0.312592680 C2 C 0.361991310 0.754907140 0.230649540 C3 C 0.396713800 0.818498180 0.175317650 C4 C 0.364160490 0.839957130 0.098534940 C5 C 0.295811710 0.799246380 0.073442260 C6 C 0.260543810 0.735183750 0.128797000 C7 C 0.297094070 0.714854970 0.209010550 C8 C 0.473855280 0.804931790 0.298143680 C9 C 0.465216830 0.849127860 0.216641170 C10 C 0.517305400 0.908429570 0.190914150 C11 C 0.580131980 0.926360090 0.244938440 C12 C 0.589195080 0.882129450 0.327055690 C13 C 0.532757290 0.820240310 0.351203480 C14 C 0.332710360 0.732883550 0.428396310 C15 C 0.345556080 0.667765790 0.470572310 C16 C 0.285201510 0.649248370 0.572971900 C17 C 0.209610080 0.694544400 0.637801140 C18 C 0.196249020 0.760168030 0.595894940 C19 C 0.261749740 0.777258730 0.487531590 C20 C 0.466392770 0.675070720 0.293162490 C21 C 0.427412150 0.632363800 0.387762630 C22 C 0.468193970 0.570102280 0.387845400 C23 C 0.549319970 0.547604120 0.294110210 C24 C 0.588945370 0.590311390 0.198602680 C25 C 0.543372960 0.655459070 0.202634410 C26 C 0.667525330 0.568030990 0.108241760 C27 C 0.713827690 0.503370460 0.102715040 C28 C 0.593411970 0.485082590 0.289725240 C29 C 0.122817220 0.803658820 0.659356970 C30 C 0.056929970 0.787538040 0.767354630 C31 C 0.146464220 0.678430800 0.741949120 C32 C 0.194342700 0.696147220 0.103891450 C33 C 0.157144920 0.715538500 0.024327380 C34 C 0.260425000 0.818491530 -0.003517900 C35 C 0.650255870 0.899971290 0.378882920 C36 C 0.706981440 0.961340070 0.355945490 C37 C 0.634524840 0.985736930 0.222119570 H1 H 0.389111480 0.887516450 0.055818760 H2 H 0.271607460 0.667228800 0.251110950 H3 H 0.512111540 0.942503220 0.129999250 H4 H 0.538584400 0.786629380 0.412222420 H5 H 0.293317540 0.600625770 0.606540780 H6 H 0.252878590 0.825983460 0.454920840 H7 H 0.440280540 0.537062760 0.457863040 H8 H 0.571951530 0.687997690 0.132161220 H9 H 0.151125730 0.630665190 0.779617490 H10 H 0.112254260 0.852619000 0.628942580 H11 H 0.697574600 0.599421020 0.036734770 H12 H 0.568670610 0.450023910 0.357120280 H13 H 0.701468050 0.419337010 0.197957470 H14 H 0.030074210 0.709804870 0.877318290 H15 H 0.732613960 1.044920630 0.256982810 H16 H 0.632239610 1.021637240 0.162151610 H17 H 0.657529310 0.867412330 0.440122580 H18 H 0.170622450 0.793682850 -0.081973270 H19 H 0.282740180 0.865389530 -0.048648310 H20 H 0.167633870 0.648383920 0.144611240 N1 N 0.076001610 0.722027350 0.801115070 N2 N 0.669629420 0.465215300 0.200463580 N3 N 0.196153610 0.779191300 -0.025482130 N4 N 0.693050530 1.001321170 0.274198470 O1 O 0.783099590 0.478502650 0.027892240 O2 O -0.010111870 0.821637730 0.830450420 O3 O 0.098971450 0.685419820 -0.004212110 O4 O 0.762904590 0.982227380 0.396216480 #END data_SH1_01392 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.6764 _cell_length_b 12.4215 _cell_length_c 18.2228 _cell_angle_alpha 90.0 _cell_angle_beta 67.3422 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722776980 0.493661470 0.695940870 C2 C 0.653719240 0.450528700 0.694650080 C3 C 0.651126160 0.334667790 0.702250710 C4 C 0.593894920 0.279514830 0.702474020 C5 C 0.536859510 0.336970630 0.695161160 C6 C 0.539098990 0.453582830 0.687492270 C7 C 0.600571950 0.507894200 0.687590510 C8 C 0.759336440 0.390063130 0.705087330 C9 C 0.715796910 0.297643110 0.708647120 C10 C 0.738469190 0.196745880 0.716776410 C11 C 0.805258840 0.183314830 0.721721440 C12 C 0.849366050 0.275959620 0.718180120 C13 C 0.823076960 0.380514900 0.709578030 C14 C 0.765742060 0.558554910 0.621457440 C15 C 0.778413570 0.666000230 0.643236720 C16 C 0.815895500 0.737619100 0.585675770 C17 C 0.842374820 0.705651380 0.504126860 C18 C 0.829831760 0.597641860 0.481760850 C19 C 0.790041530 0.525249880 0.544650250 C20 C 0.712291620 0.575509210 0.762577070 C21 C 0.745681850 0.676383430 0.729648980 C22 C 0.742719850 0.760835430 0.778856180 C23 C 0.706513800 0.748761040 0.862762170 C24 C 0.672784620 0.647473870 0.896331190 C25 C 0.677433540 0.560975820 0.841946650 C26 C 0.637847740 0.636638640 0.977678120 C27 C 0.632658380 0.721798220 1.032726910 C28 C 0.701855540 0.831539060 0.915313830 C29 C 0.855714990 0.567499740 0.402608340 C30 C 0.895411080 0.638411690 0.339204690 C31 C 0.880636930 0.774802500 0.443442730 C32 C 0.483581930 0.508444740 0.680436210 C33 C 0.421982340 0.455796600 0.680214670 C34 C 0.477669470 0.285272550 0.695023990 C35 C 0.913959920 0.262059950 0.723030630 C36 C 0.941002800 0.158662680 0.731598400 C37 C 0.830810980 0.083102500 0.729978460 H1 H 0.590661370 0.192494900 0.708103910 H2 H 0.603160420 0.594847990 0.681932730 H3 H 0.706765580 0.126023560 0.719599700 H4 H 0.855250900 0.450534800 0.706827700 H5 H 0.826133110 0.818791060 0.600470870 H6 H 0.780163910 0.444375850 0.529093710 H7 H 0.767364470 0.837436030 0.755616240 H8 H 0.652599810 0.484845720 0.865911330 H9 H 0.892456070 0.856673420 0.454673880 H10 H 0.846678900 0.487302000 0.385325580 H11 H 0.612565460 0.561597990 1.003273250 H12 H 0.725416610 0.909687100 0.895516360 H13 H 0.664289520 0.878998810 1.032029820 H14 H 0.932885640 0.793749940 0.323171010 H15 H 0.912142730 -0.000865680 0.740522720 H16 H 0.801484130 0.009755370 0.733111630 H17 H 0.947195320 0.330476300 0.720455090 H18 H 0.381643100 0.302837680 0.688006620 H19 H 0.471564680 0.198631160 0.700455870 H20 H 0.484719460 0.595234530 0.674699230 N1 N 0.904914110 0.742565960 0.367234570 N2 N 0.667446060 0.817931590 0.993975470 N3 N 0.424796280 0.341363260 0.688049600 N4 N 0.893836890 0.072842630 0.734491370 O1 O 0.603418100 0.721529370 1.105161550 O2 O 0.920693700 0.620839290 0.267726410 O3 O 0.370108880 0.495548510 0.674398440 O4 O 0.996828840 0.136755420 0.736446210 #END data_SH1_01393 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.7679 _cell_length_b 24.442 _cell_length_c 29.2211 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661783430 0.447774040 0.106351520 C2 C 0.772095450 0.436101580 0.132542550 C3 C 0.757142860 0.389806190 0.162692200 C4 C 0.845321070 0.372345760 0.189355450 C5 C 0.951989870 0.400075170 0.187230060 C6 C 0.967669010 0.446699330 0.156964750 C7 C 0.872129610 0.463471250 0.129580070 C8 C 0.582251760 0.403203680 0.124765710 C9 C 0.640897750 0.369659350 0.157928020 C10 C 0.585449610 0.327305710 0.178703200 C11 C 0.469542090 0.316456350 0.167449690 C12 C 0.409967840 0.350044930 0.134105600 C13 C 0.472184500 0.394166800 0.113195640 C14 C 0.616434930 0.505909150 0.113875720 C15 C 0.606267460 0.534199590 0.070654860 C16 C 0.567255310 0.586818050 0.069504660 C17 C 0.536692720 0.613562520 0.111169080 C18 C 0.546694390 0.585344520 0.154797250 C19 C 0.588245450 0.529953660 0.154155030 C20 C 0.676382430 0.445882300 0.054218880 C21 C 0.642979320 0.497443820 0.034124990 C22 C 0.649330610 0.504649630 -0.012161140 C23 C 0.689085350 0.461022550 -0.040442020 C24 C 0.722848850 0.409012800 -0.020460380 C25 C 0.714544900 0.403498540 0.028474510 C26 C 0.761244790 0.367028770 -0.048159610 C27 C 0.770103440 0.371752700 -0.096914020 C28 C 0.697267640 0.466062920 -0.087465520 C29 C 0.516857010 0.611620280 0.194948800 C30 C 0.475360160 0.666722130 0.196269720 C31 C 0.496716420 0.666759050 0.112015280 C32 C 1.071322360 0.473267790 0.155171880 C33 C 1.167356240 0.457175920 0.182161730 C34 C 1.044081510 0.384166760 0.213446720 C35 C 0.297717120 0.339183420 0.123451140 C36 C 0.234411760 0.295465980 0.143900880 C37 C 0.409307700 0.274142700 0.187417310 H1 H 0.836279220 0.337680070 0.212283100 H2 H 0.882256640 0.498159810 0.106808010 H3 H 0.627580020 0.301504050 0.203724410 H4 H 0.429136880 0.419649310 0.088251560 H5 H 0.558838200 0.608967730 0.037489610 H6 H 0.596277290 0.508267690 0.186366780 H7 H 0.624754510 0.542977250 -0.028096930 H8 H 0.739342840 0.364999550 0.043977820 H9 H 0.486565250 0.690828150 0.081139850 H10 H 0.523972710 0.590984560 0.227601390 H11 H 0.786585560 0.328156850 -0.033633720 H12 H 0.673953950 0.503332760 -0.105223340 H13 H 0.740707940 0.428396900 -0.147649340 H14 H 0.439388420 0.729880830 0.152016820 H15 H 0.256863650 0.233793150 0.190977430 H16 H 0.446956910 0.247098010 0.212590700 H17 H 0.252594360 0.363933980 0.098681670 H18 H 1.210440740 0.399076810 0.230083270 H19 H 1.039988920 0.349887050 0.236908350 H20 H 1.083891700 0.508010200 0.132761700 N1 N 0.468587170 0.690905480 0.151716920 N2 N 0.734978030 0.424343580 -0.113234580 N3 N 1.143440020 0.411010540 0.210757190 N4 N 0.300333460 0.264869820 0.176177810 O1 O 0.802560110 0.337728640 -0.124621290 O2 O 0.446656220 0.693907270 0.229401250 O3 O 1.262281640 0.477377750 0.183422090 O4 O 0.135745540 0.282110470 0.137221810 #END data_SH1_01394 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3337 _cell_length_b 38.8413 _cell_length_c 15.0742 _cell_angle_alpha 90.0 _cell_angle_beta 113.6651 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187984970 0.887891920 0.157675310 C2 C 0.069482820 0.883604350 0.083776070 C3 C 0.025902320 0.850960050 0.097717030 C4 C -0.078953570 0.841887930 0.039305430 C5 C -0.144944270 0.864811440 -0.035365570 C6 C -0.101637330 0.897710580 -0.049823040 C7 C 0.009302170 0.906054350 0.013648720 C8 C 0.207413540 0.854211610 0.215294860 C9 C 0.110359140 0.832962840 0.178254380 C10 C 0.109854010 0.801655100 0.219353570 C11 C 0.205575020 0.790121770 0.298899950 C12 C 0.303559000 0.811368790 0.336565890 C13 C 0.299883880 0.844133470 0.290719710 C14 C 0.269566480 0.893629000 0.110714800 C15 C 0.327412110 0.925722290 0.143591430 C16 C 0.404322580 0.935891830 0.110543910 C17 C 0.427069780 0.914653890 0.043529680 C18 C 0.369178790 0.882317970 0.010125350 C19 C 0.288922180 0.872772450 0.047110720 C20 C 0.205453340 0.920128760 0.220904770 C21 C 0.288150680 0.941949700 0.211061890 C22 C 0.316549880 0.972170670 0.261376570 C23 C 0.264106800 0.982008870 0.323533660 C24 C 0.180804040 0.960177240 0.333804500 C25 C 0.153851990 0.928602400 0.279242690 C26 C 0.130509900 0.969949120 0.394188030 C27 C 0.156234990 1.001270520 0.449047470 C28 C 0.289622350 1.012305220 0.376128880 C29 C 0.391837940 0.861940230 -0.054779820 C30 C 0.471402910 0.871011030 -0.092387840 C31 C 0.504069230 0.923676160 0.007742880 C32 C -0.166236510 0.919720230 -0.122361450 C33 C -0.276796800 0.911863550 -0.186228760 C34 C -0.251559750 0.856946800 -0.096570610 C35 C 0.395821830 0.799956570 0.413638820 C36 C 0.401025690 0.767433840 0.460188220 C37 C 0.209630120 0.758676050 0.343243100 H1 H -0.113617300 0.817518140 0.048281360 H2 H 0.042974790 0.930480570 0.003941250 H3 H 0.038009810 0.785208700 0.192885780 H4 H 0.372193770 0.860325550 0.317833550 H5 H 0.448900660 0.959879620 0.134112840 H6 H 0.244932510 0.848746450 0.022999550 H7 H 0.378408620 0.989015520 0.255247760 H8 H 0.091925060 0.911994980 0.286005120 H9 H 0.551004850 0.947294980 0.028706880 H10 H 0.349220560 0.837824760 -0.080092720 H11 H 0.068405690 0.953887720 0.402348670 H12 H 0.350640860 1.030100120 0.372853200 H13 H 0.258155840 1.043158610 0.472291590 H14 H 0.580336290 0.910009200 -0.081080060 H15 H 0.303032860 0.725406090 0.449996770 H16 H 0.140456160 0.741207740 0.319908300 H17 H 0.469177040 0.815570440 0.442223990 H18 H -0.389781510 0.873029920 -0.210711970 H19 H -0.290406500 0.833016410 -0.090983730 H20 H -0.134799600 0.944267150 -0.133733000 N1 N 0.523805300 0.903197610 -0.055236380 N2 N 0.238964010 1.020918570 0.434043900 N3 N -0.311766520 0.879000880 -0.166213200 N4 N 0.300784580 0.748479990 0.417963420 O1 O 0.117507630 1.012477700 0.504232280 O2 O 0.498074650 0.855188150 -0.149557430 O3 O -0.341098170 0.929156770 -0.252315040 O4 O 0.477375390 0.754756640 0.528239010 #END data_SH1_01395 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.99 _cell_length_b 23.0011 _cell_length_c 23.7164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.845034120 0.039540970 0.327973510 C2 C 0.773197580 0.091642850 0.336951090 C3 C 0.751973310 0.119930020 0.283813200 C4 C 0.689296170 0.167586090 0.282171100 C5 C 0.645070550 0.189173230 0.333159590 C6 C 0.666082330 0.160926660 0.386797440 C7 C 0.732599990 0.110869630 0.386251490 C8 C 0.862562240 0.041100190 0.264039650 C9 C 0.806688560 0.088978890 0.239166540 C10 C 0.811612690 0.098391340 0.182361270 C11 C 0.872143640 0.060708560 0.147863530 C12 C 0.928587330 0.012432000 0.172602330 C13 C 0.920866550 0.004390130 0.232650220 C14 C 0.945013540 0.043511140 0.362154710 C15 C 0.955290850 -0.006500670 0.398583910 C16 C 1.039258270 -0.011724490 0.432885890 C17 C 1.116526250 0.032428750 0.432479090 C18 C 1.106704990 0.082884710 0.395922350 C19 C 1.016787630 0.086333360 0.360598790 C20 C 0.799340460 -0.018087680 0.348758060 C21 C 0.866088330 -0.044218830 0.390382280 C22 C 0.839838890 -0.096046080 0.414553050 C23 C 0.746297740 -0.124108070 0.398453450 C24 C 0.678736690 -0.098068270 0.356587840 C25 C 0.709895460 -0.043436680 0.332381490 C26 C 0.588311930 -0.125605800 0.341302680 C27 C 0.556018580 -0.179976000 0.364927470 C28 C 0.715932310 -0.176584360 0.421550600 C29 C 1.181984390 0.125395080 0.395850850 C30 C 1.271983610 0.122722270 0.430704780 C31 C 1.203078270 0.029368210 0.466303090 C32 C 0.622867620 0.182190110 0.435933110 C33 C 0.556503680 0.231943740 0.437312390 C34 C 0.581121660 0.237235500 0.333965190 C35 C 0.986975860 -0.023806550 0.138810550 C36 C 0.995593830 -0.016490290 0.078987060 C37 C 0.879883300 0.068205370 0.090162700 H1 H 0.672148380 0.189617460 0.242804120 H2 H 0.749126830 0.089243170 0.425857950 H3 H 0.770371040 0.134043050 0.162645520 H4 H 0.962437590 -0.031385280 0.251839300 H5 H 1.048793560 -0.048858180 0.460639100 H6 H 1.008154050 0.123652460 0.333063350 H7 H 0.888637130 -0.116577450 0.445915840 H8 H 0.660477640 -0.023374900 0.301087120 H9 H 1.216651310 -0.006649150 0.494805870 H10 H 1.175420000 0.163119730 0.368799210 H11 H 0.537481150 -0.106595640 0.310185460 H12 H 0.761525470 -0.199053060 0.453005380 H13 H 0.605868430 -0.240432760 0.422762810 H14 H 1.337696440 0.068945560 0.489973220 H15 H 0.942631730 0.037904400 0.016506400 H16 H 0.840454210 0.103017050 0.068217380 H17 H 1.029281330 -0.059862360 0.156799730 H18 H 0.493827230 0.291831140 0.382754550 H19 H 0.561338600 0.260931890 0.295987800 H20 H 0.638007120 0.161488740 0.476076340 N1 N 1.274551030 0.071540620 0.465053960 N2 N 0.627513150 -0.202002790 0.405621120 N3 N 0.540586010 0.256599160 0.382558170 N4 N 0.937389230 0.032084570 0.058736620 O1 O 0.478428900 -0.208119010 0.354762510 O2 O 1.342963040 0.157392800 0.434189670 O3 O 0.514254520 0.254460610 0.477834000 O4 O 1.044456800 -0.045525200 0.045152740 #END data_SH1_01396 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 25.6603 _cell_length_b 8.9986 _cell_length_c 19.7986 _cell_angle_alpha 90.0 _cell_angle_beta 66.1244 _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 0.310557970 0.793066840 0.220869700 C2 C 0.354745150 0.671809580 0.212559730 C3 C 0.393296840 0.720201510 0.244817100 C4 C 0.436187360 0.628703700 0.243457070 C5 C 0.442631310 0.485417160 0.210043750 C6 C 0.403990050 0.435954100 0.177469900 C7 C 0.359508090 0.536518570 0.180343590 C8 C 0.327995970 0.915856090 0.261312080 C9 C 0.376915240 0.869635200 0.274674200 C10 C 0.399563530 0.962768880 0.310206340 C11 C 0.374634230 1.105602020 0.333969440 C12 C 0.325394110 1.152879740 0.320711870 C13 C 0.303154170 1.050652270 0.283049120 C14 C 0.310602220 0.843995960 0.146921220 C15 C 0.254908490 0.822783970 0.146543760 C16 C 0.245489640 0.861054530 0.085658380 C17 C 0.290910310 0.921968390 0.022623110 C18 C 0.347076160 0.943644850 0.022606320 C19 C 0.354790470 0.901523210 0.088106840 C20 C 0.248887830 0.740564110 0.262686970 C21 C 0.217119070 0.759443930 0.217430130 C22 C 0.161008100 0.719448360 0.244128290 C23 C 0.134073740 0.659050960 0.316814220 C24 C 0.165777380 0.639729110 0.362682480 C25 C 0.224775540 0.683611370 0.331987430 C26 C 0.139284510 0.581112040 0.432997830 C27 C 0.080622840 0.536802120 0.464483220 C28 C 0.077420590 0.616676940 0.346613530 C29 C 0.390769700 1.002734860 -0.038729570 C30 C 0.383907300 1.045292440 -0.104406560 C31 C 0.283772880 0.962663120 -0.040456580 C32 C 0.410611170 0.296974440 0.145240930 C33 C 0.454613830 0.195379740 0.141851260 C34 C 0.485270220 0.388310730 0.207104260 C35 C 0.301574440 1.291439580 0.343959890 C36 C 0.323111430 1.394671940 0.381515180 C37 C 0.395799880 1.204308510 0.370165070 H1 H 0.465706430 0.662419250 0.267300110 H2 H 0.330289350 0.501514900 0.156333220 H3 H 0.436289820 0.930700790 0.320914510 H4 H 0.266450010 1.084007650 0.272679200 H5 H 0.204053470 0.846228340 0.083977190 H6 H 0.396390610 0.916875520 0.089094150 H7 H 0.136205690 0.732502030 0.211246110 H8 H 0.249088550 0.670025440 0.365399540 H9 H 0.243396170 0.950406280 -0.045255960 H10 H 0.432730960 1.019331290 -0.039309390 H11 H 0.162494720 0.566267300 0.467589700 H12 H 0.050615770 0.627138530 0.316356580 H13 H 0.011664610 0.529392270 0.436533130 H14 H 0.321649180 1.049202820 -0.144925080 H15 H 0.387279750 1.409575380 0.418373810 H16 H 0.432337740 1.178317290 0.382321650 H17 H 0.264921280 1.327709470 0.334366860 H18 H 0.521689160 0.183759910 0.173413560 H19 H 0.515924510 0.415978250 0.229983620 H20 H 0.382082440 0.259078880 0.120842120 N1 N 0.327257970 1.019713050 -0.098951600 N2 N 0.053181270 0.560149000 0.415152160 N3 N 0.490333920 0.254169600 0.175317640 N4 N 0.371491270 1.337974560 0.391908430 O1 O 0.052902810 0.484131550 0.525461870 O2 O 0.419122270 1.098136830 -0.161478570 O3 O 0.464513830 0.070855960 0.115024500 O4 O 0.305723930 1.519008810 0.404422010 #END data_SH1_01397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.435 _cell_length_b 22.8195 _cell_length_c 15.2448 _cell_angle_alpha 90.0 _cell_angle_beta 126.9539 _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 0.883531710 0.330644210 0.152465900 C2 C 0.863800730 0.264179500 0.141960660 C3 C 0.907233450 0.239068250 0.247241460 C4 C 0.898392090 0.180141690 0.256486300 C5 C 0.846120100 0.143668570 0.161707990 C6 C 0.802206900 0.168633240 0.055474540 C7 C 0.813601230 0.230954460 0.050105110 C8 C 0.942867530 0.340801020 0.274979990 C9 C 0.955641710 0.285986530 0.328692290 C10 C 1.006607270 0.285030940 0.438572300 C11 C 1.047009600 0.338397260 0.499745150 C12 C 1.034448650 0.393732090 0.446239180 C13 C 0.980171060 0.392374610 0.330334540 C14 C 0.956053570 0.351628380 0.115497030 C15 C 0.892119720 0.394347250 0.028575660 C16 C 0.940904420 0.418854800 -0.016596010 C17 C 1.055124810 0.402020380 0.022568290 C18 C 1.119996160 0.359055020 0.110033170 C19 C 1.064711480 0.334535870 0.154853300 C20 C 0.771380820 0.365958350 0.077404240 C21 C 0.779036410 0.403120480 0.005247170 C22 C 0.688096280 0.438467460 -0.068753320 C23 C 0.585780720 0.438423120 -0.074277580 C24 C 0.577452930 0.401138020 -0.001913600 C25 C 0.675655580 0.364723330 0.074592670 C26 C 0.477958300 0.401424310 -0.007949090 C27 C 0.379362370 0.437353680 -0.083542410 C28 C 0.491156590 0.473295150 -0.147587100 C29 C 1.230563590 0.343061960 0.147365220 C30 C 1.286997160 0.366976050 0.103776100 C31 C 1.108712630 0.425414310 -0.020131870 C32 C 0.751747430 0.132916870 -0.035797150 C33 C 0.739647610 0.070817050 -0.032059150 C34 C 0.834921060 0.083778790 0.166326110 C35 C 1.073867340 0.445166510 0.506243650 C36 C 1.128097050 0.447384620 0.621627010 C37 C 1.099229340 0.339992640 0.611093490 H1 H 0.930336170 0.160202310 0.334621110 H2 H 0.781335710 0.250342230 -0.028438570 H3 H 1.017231760 0.244439850 0.480852630 H4 H 0.970068750 0.433220180 0.289046940 H5 H 0.894705260 0.451033600 -0.081971450 H6 H 1.111771840 0.302425240 0.220128790 H7 H 0.691672070 0.466784300 -0.123859600 H8 H 0.671007020 0.336635470 0.129213320 H9 H 1.066800320 0.457672200 -0.085411830 H10 H 1.279590930 0.311126750 0.212431730 H11 H 0.470868540 0.373839710 0.045533860 H12 H 0.489840720 0.502394830 -0.204503500 H13 H 0.327098240 0.498041810 -0.204965720 H14 H 1.254832260 0.426130560 -0.013464250 H15 H 1.174576930 0.391591860 0.748128030 H16 H 1.112131860 0.300871870 0.657535470 H17 H 1.064941400 0.486586220 0.467214460 H18 H 0.777533010 0.006696810 0.079986860 H19 H 0.865203880 0.061506350 0.242015220 H20 H 0.718782800 0.151054200 -0.115248420 N1 N 1.216253160 0.408772360 0.018296410 N2 N 0.396003510 0.472361530 -0.151004550 N3 N 0.785376290 0.050524890 0.075847920 N4 N 1.136412950 0.390832750 0.666586770 O1 O 0.287596310 0.441230550 -0.096169810 O2 O 1.383574000 0.356248060 0.130018490 O3 O 0.696943840 0.035168670 -0.106693550 O4 O 1.165997940 0.489876110 0.682638220 #END data_SH1_01398 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2637 _cell_length_b 26.9887 _cell_length_c 13.3801 _cell_angle_alpha 82.0978 _cell_angle_beta 75.9311 _cell_angle_gamma 144.3391 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448429230 0.149489310 0.100551430 C2 C 0.594607190 0.209952840 -0.044649270 C3 C 0.623445960 0.271980550 -0.108610530 C4 C 0.748547460 0.332235310 -0.238887320 C5 C 0.850231190 0.333472160 -0.311146170 C6 C 0.821947280 0.271248510 -0.247428810 C7 C 0.688593110 0.209113220 -0.110017000 C8 C 0.396880320 0.183612260 0.112667100 C9 C 0.502383540 0.255857030 -0.012281430 C10 C 0.477911290 0.296192360 -0.023537240 C11 C 0.347812050 0.266564660 0.088652890 C12 C 0.241132560 0.193890060 0.214728080 C13 C 0.272038020 0.153618590 0.221405180 C14 C 0.242975780 0.029694200 0.174085970 C15 C 0.237197480 -0.009315890 0.265778720 C16 C 0.067253700 -0.114463050 0.341817120 C17 C -0.104029930 -0.185290580 0.330090640 C18 C -0.099319560 -0.146597150 0.238022440 C19 C 0.083321020 -0.035141870 0.160175720 C20 C 0.559303400 0.174711590 0.160079130 C21 C 0.430899960 0.079483740 0.257198780 C22 C 0.500291640 0.084053630 0.322635310 C23 C 0.699919720 0.183254380 0.294463940 C24 C 0.830011760 0.279426840 0.196844750 C25 C 0.749735360 0.270364490 0.130664950 C26 C 1.023116240 0.375097390 0.170296740 C27 C 1.105632320 0.385676410 0.235130650 C28 C 0.777921010 0.192485910 0.357683280 C29 C -0.266042180 -0.215865450 0.227443030 C30 C -0.449084610 -0.327015080 0.304060700 C31 C -0.279915510 -0.292430670 0.404591610 C32 C 0.921128170 0.273001330 -0.318313710 C33 C 1.054387980 0.334332450 -0.455101560 C34 C 0.978507210 0.392985730 -0.443150840 C35 C 0.115506940 0.165718570 0.322767240 C36 C 0.082861860 0.204968530 0.318025850 C37 C 0.317470590 0.304960600 0.082881460 H1 H 0.772763990 0.379527610 -0.289219790 H2 H 0.665683060 0.162215310 -0.060865030 H3 H 0.555437100 0.350591540 -0.116273110 H4 H 0.193716560 0.099326550 0.314618490 H5 H 0.059073770 -0.145753140 0.411425680 H6 H 0.089604070 -0.004858620 0.090980650 H7 H 0.406852390 0.013678270 0.396019560 H8 H 0.844580960 0.341254710 0.057567610 H9 H -0.296685210 -0.328047260 0.475574750 H10 H -0.264112380 -0.187880420 0.159230370 H11 H 1.121170590 0.447145400 0.097821240 H12 H 0.691620140 0.124987670 0.431730550 H13 H 1.022197450 0.292862790 0.375979830 H14 H -0.566966990 -0.435600430 0.446481820 H15 H 0.172857660 0.304245070 0.184868350 H16 H 0.390791030 0.359419980 -0.006966450 H17 H 0.035406580 0.111685480 0.417053160 H18 H 1.165877180 0.436474670 -0.605357490 H19 H 1.008359080 0.441656780 -0.498407520 H20 H 0.901134190 0.226983500 -0.271833520 N1 N -0.438758380 -0.357238200 0.391524100 N2 N 0.966283790 0.286832040 0.329207190 N3 N 1.072183850 0.392648130 -0.508691170 N4 N 0.194221250 0.275746590 0.189990010 O1 O 1.272701430 0.465374300 0.219883550 O2 O -0.604633120 -0.395207360 0.303115610 O3 O 1.149421000 0.341995820 -0.527225790 O4 O -0.023699230 0.185790690 0.406329200 #END data_SH1_01399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.4474 _cell_length_b 13.304 _cell_length_c 14.367 _cell_angle_alpha 90.0 _cell_angle_beta 86.0849 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206889680 0.183893960 0.848734110 C2 C 0.216664600 0.289843970 0.887214900 C3 C 0.276001610 0.329906150 0.850711650 C4 C 0.294121490 0.423841280 0.876163550 C5 C 0.254151210 0.481946230 0.938881540 C6 C 0.194361710 0.442119610 0.975900610 C7 C 0.177441590 0.342779560 0.946915200 C8 C 0.266978480 0.167738120 0.786367000 C9 C 0.306808730 0.255139610 0.788954280 C10 C 0.362990800 0.256697090 0.738099120 C11 C 0.382002340 0.171645520 0.682558510 C12 C 0.342158920 0.083414080 0.679612790 C13 C 0.283436390 0.085536380 0.734459720 C14 C 0.196594870 0.103996840 0.925194570 C15 C 0.137440470 0.053877870 0.917163760 C16 C 0.118926290 -0.020336200 0.978690380 C17 C 0.158311710 -0.047936570 1.050728320 C18 C 0.217914710 0.002171850 1.059236340 C19 C 0.235261380 0.079862000 0.992683150 C20 C 0.147310020 0.174018760 0.796165150 C21 C 0.107260480 0.096757150 0.838156650 C22 C 0.051454440 0.075524310 0.802066870 C23 C 0.033044550 0.130039620 0.722841100 C24 C 0.073111480 0.207901920 0.680206960 C25 C 0.131427880 0.227379870 0.720862080 C26 C 0.054833090 0.260260310 0.603502370 C27 C -0.003018990 0.241943990 0.562083180 C28 C -0.022911720 0.111693110 0.683468670 C29 C 0.255707990 -0.025139430 1.129254260 C30 C 0.239237200 -0.102252610 1.196120940 C31 C 0.141920130 -0.122504060 1.114863090 C32 C 0.156006840 0.499013660 1.036606450 C33 C 0.172046410 0.597997530 1.066246320 C34 C 0.270135710 0.577408650 0.966991800 C35 C 0.361013770 0.001446340 0.625587220 C36 C 0.419275380 -0.002049590 0.570551410 C37 C 0.438351860 0.169136450 0.629729410 H1 H 0.338455510 0.455650090 0.849731440 H2 H 0.133023620 0.311854250 0.973810530 H3 H 0.393761550 0.321421280 0.738842810 H4 H 0.253113810 0.020405200 0.733126070 H5 H 0.074717390 -0.059134020 0.974164630 H6 H 0.279543540 0.118063880 0.997953460 H7 H 0.020530070 0.017853350 0.832316550 H8 H 0.161912310 0.285175700 0.689987080 H9 H 0.098402950 -0.163734300 1.113719100 H10 H 0.300160670 0.011677130 1.136195210 H11 H 0.084306900 0.318358300 0.571244360 H12 H -0.055597070 0.055079280 0.710703450 H13 H -0.080122350 0.150215260 0.580564290 H14 H 0.167507190 -0.201631180 1.228595870 H15 H 0.496404660 0.086922410 0.539642090 H16 H 0.470909440 0.231511840 0.627795420 H17 H 0.331710210 -0.064597370 0.622905360 H18 H 0.243708070 0.700241570 1.046294800 H19 H 0.313754820 0.612936620 0.942879780 H20 H 0.111411600 0.470079900 1.064559700 N1 N 0.179888530 -0.146928480 1.181912970 N2 N -0.039047890 0.164143890 0.608942210 N3 N 0.231623890 0.630379990 1.026079270 N4 N 0.455044090 0.088115370 0.578110750 O1 O -0.023907510 0.283118740 0.494847430 O2 O 0.268619110 -0.132500880 1.260455170 O3 O 0.142148500 0.654793090 1.119137500 O4 O 0.440679660 -0.069766200 0.520580700 #END data_SH1_01400 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9561 _cell_length_b 20.7247 _cell_length_c 23.9594 _cell_angle_alpha 90.0 _cell_angle_beta 50.6545 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462992160 0.005265700 0.226059910 C2 C 0.588629260 -0.045927340 0.224881750 C3 C 0.615879190 -0.100668250 0.181921930 C4 C 0.723819470 -0.152069710 0.173660560 C5 C 0.809206250 -0.151322410 0.207665810 C6 C 0.782412540 -0.096392630 0.250981890 C7 C 0.667455210 -0.043456890 0.257997060 C8 C 0.421413170 -0.026088910 0.179190080 C9 C 0.513498200 -0.088518850 0.153939380 C10 C 0.494946110 -0.124907220 0.111102320 C11 C 0.384317920 -0.100890530 0.091521780 C12 C 0.291224620 -0.038100180 0.116734080 C13 C 0.315177620 -0.001661310 0.161739840 C14 C 0.279709410 0.021893260 0.302412640 C15 C 0.274876430 0.090030540 0.316238380 C16 C 0.123325590 0.115274310 0.381384480 C17 C -0.029736720 0.073994560 0.435520670 C18 C -0.025858810 0.005369290 0.421988090 C19 C 0.137028050 -0.018832710 0.352487460 C20 C 0.562259920 0.071186680 0.197754360 C21 C 0.447895370 0.120214340 0.252153470 C22 C 0.510123610 0.182753480 0.238119900 C23 C 0.688365870 0.199267570 0.169557920 C24 C 0.804237310 0.150181530 0.114543100 C25 C 0.732282960 0.085015990 0.132007410 C26 C 0.976656720 0.166691040 0.048322740 C27 C 1.050606700 0.231267200 0.029961190 C28 C 0.758276680 0.261769840 0.152452950 C29 C -0.174841930 -0.034183510 0.474786010 C30 C -0.338092630 -0.010982550 0.544263430 C31 C -0.186600300 0.096945460 0.502382130 C32 C 0.865723840 -0.096161450 0.283689780 C33 C 0.980562150 -0.148387420 0.277330560 C34 C 0.919773220 -0.202017770 0.201137420 C35 C 0.184422500 -0.015290670 0.097449360 C36 C 0.158959350 -0.050854100 0.052716630 C37 C 0.360745310 -0.135659320 0.048315970 H1 H 0.746466030 -0.193766450 0.141675180 H2 H 0.645924830 -0.002079630 0.290092280 H3 H 0.562676630 -0.171949180 0.091427300 H4 H 0.246784540 0.045267600 0.181050780 H5 H 0.116267490 0.166284460 0.393116970 H6 H 0.142392520 -0.069886590 0.341432040 H7 H 0.426910170 0.220477380 0.278059560 H8 H 0.816754490 0.047770410 0.091638430 H9 H -0.201326900 0.147364380 0.517078990 H10 H -0.173362200 -0.085325270 0.465261610 H11 H 1.063996420 0.130526990 0.007001660 H12 H 0.681442480 0.301348370 0.190164800 H13 H 0.976571780 0.321832740 0.075460430 H14 H -0.442893810 0.074230820 0.601124650 H15 H 0.239359560 -0.137675820 -0.000923270 H16 H 0.424949220 -0.182843660 0.027146000 H17 H 0.114549630 0.031378630 0.115924270 H18 H 1.079139420 -0.237365570 0.228654300 H19 H 0.947216490 -0.244838350 0.169918060 H20 H 0.846683570 -0.055517670 0.316041070 N1 N -0.328552900 0.057006560 0.552296700 N2 N 0.926452980 0.275926580 0.087523680 N3 N 0.998363180 -0.200020240 0.233728330 N4 N 0.255886030 -0.111876100 0.030738890 O1 O 1.199807110 0.251382460 -0.026321460 O2 O -0.477059760 -0.041136990 0.594703890 O3 O 1.060683990 -0.153489940 0.303563060 O4 O 0.068596750 -0.035718330 0.032338420 #END data_SH1_01401 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.1241 _cell_length_b 13.1523 _cell_length_c 21.7122 _cell_angle_alpha 90.0 _cell_angle_beta 41.1759 _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 0.310259700 1.054617060 0.733813960 C2 C 0.339254880 1.159315620 0.702213600 C3 C 0.366814020 1.183743830 0.610797060 C4 C 0.395344590 1.273993890 0.569278040 C5 C 0.397734710 1.343764730 0.616689440 C6 C 0.370096470 1.319698350 0.708713300 C7 C 0.340588060 1.223644080 0.749419380 C8 C 0.324206340 1.021873310 0.650683230 C9 C 0.357596100 1.099586540 0.579245790 C10 C 0.374735210 1.085856490 0.498746040 C11 C 0.359467400 0.994491090 0.485753850 C12 C 0.325869930 0.915940470 0.557348220 C13 C 0.308884450 0.934091950 0.640862920 C14 C 0.332351210 0.979661800 0.755642380 C15 C 0.284987270 0.943751500 0.850867730 C16 C 0.295114800 0.876015340 0.884992540 C17 C 0.352633420 0.841069700 0.826093550 C18 C 0.400518250 0.876874900 0.730175540 C19 C 0.387560020 0.948213180 0.697599420 C20 C 0.245222220 1.057642110 0.826729200 C21 C 0.231635380 0.991504330 0.894397940 C22 C 0.175842370 0.982771660 0.982310610 C23 C 0.131207000 1.039275780 1.006770520 C24 C 0.144556280 1.105989610 0.939030750 C25 C 0.204004210 1.112498400 0.847364930 C26 C 0.101002560 1.160384590 0.963445160 C27 C 0.041604750 1.154899690 1.054306010 C28 C 0.074024280 1.033362040 1.094700420 C29 C 0.456058690 0.842543580 0.673719290 C30 C 0.469794680 0.771578050 0.704896830 C31 C 0.365362800 0.772543880 0.856962400 C32 C 0.372675740 1.387802400 0.754018390 C33 C 0.401836470 1.483735870 0.714628880 C34 C 0.426010890 1.436144740 0.577965040 C35 C 0.311310200 0.827742380 0.544067010 C36 C 0.327821550 0.808324660 0.461439090 C37 C 0.375655880 0.976594700 0.405691920 H1 H 0.416397950 1.294146730 0.500663180 H2 H 0.319723010 1.204409100 0.818007610 H3 H 0.399840810 1.143058680 0.444023130 H4 H 0.283813900 0.876355320 0.695013280 H5 H 0.260292960 0.847883150 0.956257560 H6 H 0.422727420 0.975755120 0.626264200 H7 H 0.164504120 0.933621050 1.034414550 H8 H 0.214768870 1.161861620 0.795933720 H9 H 0.332375140 0.741917380 0.927337640 H10 H 0.492003310 0.868711500 0.602224090 H11 H 0.110473620 1.210253210 0.913554010 H12 H 0.060195160 0.985603510 1.149450110 H13 H -0.008848770 1.082608890 1.180370890 H14 H 0.428807550 0.690767450 0.823217970 H15 H 0.372733160 0.877467020 0.336467330 H16 H 0.400722240 1.030930360 0.348807260 H17 H 0.286316990 0.768803270 0.596914180 H18 H 0.448382960 1.567816850 0.595256610 H19 H 0.447765820 1.460261060 0.509752120 H20 H 0.352249490 1.370633910 0.822528020 N1 N 0.419878000 0.740962460 0.800021800 N2 N 0.032921250 1.087394710 1.115793360 N3 N 0.427575300 1.500316380 0.624147740 N4 N 0.360683540 0.889945100 0.395341870 O1 O -0.000211240 1.199049480 1.083584200 O2 O 0.516832690 0.736186060 0.661669120 O3 O 0.406909140 1.549435460 0.747872570 O4 O 0.317535250 0.733873330 0.442143340 #END data_SH1_01402 loop_ _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 8.6337 _cell_length_b 20.4274 _cell_length_c 24.4289 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.303369950 0.741387200 0.476566570 C2 C 0.428651510 0.793292730 0.486433050 C3 C 0.379376720 0.838630980 0.528355550 C4 C 0.474033660 0.889022090 0.543587600 C5 C 0.621485560 0.896548380 0.517873460 C6 C 0.671861070 0.851104590 0.475649770 C7 C 0.567859140 0.798845920 0.461086040 C8 C 0.177305790 0.761929240 0.517328370 C9 C 0.225473930 0.819423670 0.547276450 C10 C 0.129977770 0.846080990 0.585887230 C11 C -0.017246380 0.816822690 0.596405320 C12 C -0.066505630 0.758951410 0.566422910 C13 C 0.038348140 0.732770750 0.526171810 C14 C 0.246449210 0.739156130 0.417124290 C15 C 0.269309700 0.674566880 0.394414720 C16 C 0.226391710 0.661766540 0.341668920 C17 C 0.159002090 0.712486830 0.309257020 C18 C 0.135630510 0.777611250 0.331839630 C19 C 0.182825510 0.788577740 0.387610450 C20 C 0.361116720 0.671170120 0.485380890 C21 C 0.339529870 0.632937200 0.436209910 C22 C 0.383379050 0.568699720 0.435103450 C23 C 0.450475240 0.539712190 0.482712670 C24 C 0.472555430 0.577888420 0.532349100 C25 C 0.424407840 0.645350170 0.531403510 C26 C 0.537666870 0.549339790 0.578229650 C27 C 0.586296550 0.482292690 0.579946000 C28 C 0.496971850 0.474941960 0.483881370 C29 C 0.070253960 0.826381310 0.300099420 C30 C 0.022583630 0.816397280 0.244529310 C31 C 0.113411970 0.702263870 0.255664960 C32 C 0.814885080 0.858840340 0.451002340 C33 C 0.919940150 0.910535070 0.464948120 C34 C 0.721907050 0.946641470 0.531678020 C35 C -0.209320010 0.730996340 0.576930110 C36 C -0.315216520 0.756350880 0.616822270 C37 C -0.118493300 0.841738880 0.635009420 H1 H 0.439737190 0.923736460 0.574965530 H2 H 0.603484710 0.764484410 0.429681430 H3 H 0.163432840 0.889246070 0.608941240 H4 H 0.003569240 0.689632070 0.503411570 H5 H 0.242331310 0.613668920 0.323646910 H6 H 0.166299270 0.836844150 0.405140360 H7 H 0.368410430 0.538926260 0.398685320 H8 H 0.439965530 0.674572360 0.568051040 H9 H 0.126497110 0.655298390 0.235562040 H10 H 0.052344670 0.875017910 0.316514750 H11 H 0.554613060 0.577319820 0.615381940 H12 H 0.484868860 0.442927780 0.448768400 H13 H 0.593524050 0.401472500 0.529729000 H14 H 0.017267250 0.742957520 0.186902570 H15 H -0.329719410 0.831792510 0.672407380 H16 H -0.091291290 0.884684180 0.659213230 H17 H -0.247095630 0.687918710 0.554844340 H18 H 0.932753940 0.989385250 0.517177190 H19 H 0.693845630 0.982688380 0.562676770 H20 H 0.853493700 0.825288930 0.419533770 N1 N 0.050312080 0.750879900 0.226125130 N2 N 0.559782390 0.448951510 0.529239880 N3 N 0.859934850 0.952548070 0.506808690 N4 N -0.256280640 0.813207390 0.644061090 O1 O 0.644742510 0.452033030 0.617825360 O2 O -0.035944560 0.855468180 0.212806240 O3 O 1.048139020 0.922130680 0.446107850 O4 O -0.443320300 0.735952420 0.629498330 #END data_SH1_01403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.9651 _cell_length_b 10.6194 _cell_length_c 18.0167 _cell_angle_alpha 90.0 _cell_angle_beta 85.4006 _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 0.196811680 0.252564290 0.213582100 C2 C 0.249974910 0.322128940 0.176479450 C3 C 0.241960650 0.456675080 0.183483480 C4 C 0.284318880 0.536738860 0.154154940 C5 C 0.336383120 0.486697890 0.116655020 C6 C 0.344754790 0.351385270 0.109393020 C7 C 0.298825190 0.271080250 0.141265750 C8 C 0.157588000 0.361750360 0.242515430 C9 C 0.185390870 0.480936800 0.223923790 C10 C 0.157854800 0.590975470 0.244563930 C11 C 0.101605270 0.587383510 0.284505830 C12 C 0.073354010 0.467775130 0.303411180 C13 C 0.104192960 0.354546300 0.280383780 C14 C 0.167350240 0.164848180 0.160270910 C15 C 0.166208220 0.037325890 0.188302770 C16 C 0.141789220 -0.056471200 0.149213300 C17 C 0.117482150 -0.027693330 0.080706060 C18 C 0.118471240 0.100439600 0.052150850 C19 C 0.144705000 0.195825780 0.095431330 C20 C 0.212349690 0.161523410 0.275061360 C21 C 0.193764860 0.035288910 0.258591620 C22 C 0.203395680 -0.061029130 0.306347850 C23 C 0.231863880 -0.036162010 0.372416700 C24 C 0.250689580 0.090650550 0.389360380 C25 C 0.239509330 0.188813020 0.337257930 C26 C 0.278229670 0.113706610 0.453495250 C27 C 0.289735930 0.017248530 0.505995410 C28 C 0.242733870 -0.130039480 0.422681150 C29 C 0.094805810 0.127296630 -0.014253330 C30 C 0.068522330 0.033642590 -0.058094760 C31 C 0.092216430 -0.118885820 0.038877960 C32 C 0.395339790 0.303905570 0.072960370 C33 C 0.441519560 0.382325940 0.040887210 C34 C 0.380659300 0.563331920 0.085919410 C35 C 0.018873960 0.465352460 0.342114050 C36 C -0.012485070 0.577028320 0.365493490 C37 C 0.071754570 0.695807520 0.306774450 H1 H 0.279359930 0.638160550 0.158664610 H2 H 0.304310220 0.169919480 0.136391520 H3 H 0.177799430 0.681718550 0.231279970 H4 H 0.083798970 0.264479880 0.293991120 H5 H 0.140384950 -0.153012160 0.169059380 H6 H 0.145841470 0.291914610 0.075001000 H7 H 0.189862150 -0.156672170 0.295255670 H8 H 0.253237050 0.283971890 0.348981990 H9 H 0.089583240 -0.216710350 0.055939430 H10 H 0.095314310 0.222352230 -0.035994920 H11 H 0.292416080 0.207747090 0.466628630 H12 H 0.230215500 -0.227135680 0.414497640 H13 H 0.277398330 -0.173292480 0.520894980 H14 H 0.051264090 -0.156524140 -0.055652250 H15 H -0.002666790 0.769517570 0.360378160 H16 H 0.089509430 0.788902060 0.295059670 H17 H -0.002535800 0.376834360 0.356461500 H18 H 0.461378830 0.570511600 0.028596680 H19 H 0.378101060 0.665137690 0.088727890 H20 H 0.402006850 0.203349170 0.067249640 N1 N 0.069680630 -0.089131350 -0.025373310 N2 N 0.269607340 -0.103952000 0.484390260 N3 N 0.429171910 0.513676940 0.050942320 N4 N 0.018886350 0.689629820 0.344296350 O1 O 0.313537580 0.026415580 0.564025230 O2 O 0.046420680 0.046211860 -0.117119910 O3 O 0.487776120 0.351254280 0.007697850 O4 O -0.060437090 0.586361100 0.399663330 #END data_SH1_01404 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.9079 _cell_length_b 14.4815 _cell_length_c 23.9603 _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 0.312442900 0.621546240 0.475888400 C2 C 0.330772010 0.650797080 0.534627950 C3 C 0.377006740 0.594467330 0.553304970 C4 C 0.399931120 0.608950510 0.604786560 C5 C 0.377952690 0.679893350 0.639887630 C6 C 0.331425890 0.736862980 0.621369390 C7 C 0.308771580 0.718831750 0.566778610 C8 C 0.353145440 0.542503000 0.463021820 C9 C 0.390709270 0.528159330 0.509456800 C10 C 0.430564620 0.460717980 0.506760290 C11 C 0.434825980 0.404707560 0.457898830 C12 C 0.397162840 0.418745200 0.411000150 C13 C 0.355904050 0.490689250 0.415924750 C14 C 0.250819990 0.592582720 0.472727160 C15 C 0.221365340 0.648841890 0.432524910 C16 C 0.165681270 0.634580010 0.423102760 C17 C 0.136897720 0.563924690 0.453153480 C18 C 0.166270570 0.507027290 0.493677280 C19 C 0.224910370 0.524829200 0.502071920 C20 C 0.315035350 0.700325120 0.433183820 C21 C 0.260686110 0.714818670 0.408312560 C22 C 0.253584090 0.782078930 0.368974940 C23 C 0.300084640 0.837767240 0.352673420 C24 C 0.354909440 0.823576610 0.377523340 C25 C 0.360189850 0.751817420 0.418767540 C26 C 0.399665140 0.877902500 0.361442180 C27 C 0.395219850 0.949637060 0.320477430 C28 C 0.295284680 0.906807810 0.313084990 C29 C 0.137999820 0.438779340 0.522552900 C30 C 0.079658850 0.420053130 0.514767970 C31 C 0.080577600 0.546475900 0.445276340 C32 C 0.310452490 0.805378410 0.655694370 C33 C 0.332443700 0.824337360 0.710143930 C34 C 0.399526660 0.697553610 0.692366520 C35 C 0.401650410 0.364121550 0.363872480 C36 C 0.442434010 0.292202670 0.358208910 C37 C 0.474360730 0.335486230 0.452913690 H1 H 0.434677410 0.567590860 0.619792850 H2 H 0.274065480 0.760636690 0.552268870 H3 H 0.459283780 0.448552040 0.541065250 H4 H 0.327456010 0.502154170 0.381364720 H5 H 0.142599740 0.675893830 0.393133400 H6 H 0.247499480 0.483085900 0.532132430 H7 H 0.213195610 0.794352060 0.349663130 H8 H 0.400763720 0.740235800 0.437745070 H9 H 0.055450730 0.585489730 0.415934120 H10 H 0.159471080 0.396043540 0.552801400 H11 H 0.440645810 0.867910630 0.379678980 H12 H 0.256037160 0.922142410 0.292444080 H13 H 0.335840470 1.008583860 0.269526220 H14 H 0.013306350 0.467253880 0.468092670 H15 H 0.506504060 0.233290430 0.403164500 H16 H 0.504082700 0.320243840 0.485794670 H17 H 0.373825810 0.373998820 0.328734680 H18 H 0.394083910 0.777194810 0.762881490 H19 H 0.434169640 0.658502360 0.709501330 H20 H 0.275834430 0.848170070 0.642313040 N1 N 0.054566080 0.479552120 0.474124930 N2 N 0.339738370 0.958158060 0.298553720 N3 N 0.378021900 0.764738400 0.724501450 N4 N 0.477423340 0.283849110 0.406453220 O1 O 0.431550180 1.001559140 0.303109260 O2 O 0.050507100 0.362081890 0.537717770 O3 O 0.317438390 0.882572950 0.743872310 O4 O 0.450253890 0.240016970 0.318908460 #END data_SH1_01405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.3945 _cell_length_b 18.0099 _cell_length_c 24.4033 _cell_angle_alpha 90.0 _cell_angle_beta 46.2413 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.571081730 0.745395200 0.384078960 C2 C 0.578134920 0.769443360 0.441627340 C3 C 0.441861770 0.768208290 0.517568070 C4 C 0.424513860 0.787781220 0.577794340 C5 C 0.541588400 0.809399410 0.565210860 C6 C 0.679058790 0.810772370 0.488937020 C7 C 0.691799370 0.789648450 0.427430560 C8 C 0.416239020 0.730300060 0.435266090 C9 C 0.342728640 0.744234850 0.513673620 C10 C 0.202898400 0.734184560 0.569087300 C11 C 0.130165560 0.709889910 0.549044450 C12 C 0.203462990 0.695755840 0.470247710 C13 C 0.350736500 0.707185380 0.414026520 C14 C 0.627881260 0.803933940 0.322813300 C15 C 0.739454530 0.773158100 0.248316480 C16 C 0.805123370 0.816079480 0.185279740 C17 C 0.762857290 0.891300950 0.193505310 C18 C 0.650637160 0.922652720 0.268303620 C19 C 0.584833990 0.875127600 0.332897850 C20 C 0.662097260 0.677900060 0.336610690 C21 C 0.760409800 0.695983930 0.256765070 C22 C 0.851976400 0.643551750 0.204165270 C23 C 0.849859640 0.571010080 0.228565250 C24 C 0.751204390 0.552406260 0.308831000 C25 C 0.656930090 0.609613110 0.361961150 C26 C 0.750042670 0.481985610 0.331854020 C27 C 0.843044800 0.424340480 0.279828030 C28 C 0.940145090 0.515819790 0.177816330 C29 C 0.610507370 0.995566460 0.275637480 C30 C 0.674752710 1.043705840 0.212032180 C31 C 0.825634720 0.937233250 0.131686380 C32 C 0.791746560 0.831804290 0.477375780 C33 C 0.781102210 0.853009170 0.537862470 C34 C 0.530034240 0.829752660 0.624047990 C35 C 0.132031950 0.672235740 0.451451690 C36 C -0.014496720 0.660558970 0.506600860 C37 C -0.011289910 0.698816560 0.602777600 H1 H 0.323254340 0.787317360 0.635384230 H2 H 0.793525820 0.790336550 0.370160840 H3 H 0.145276230 0.744265320 0.628392910 H4 H 0.407120570 0.696924710 0.354972290 H5 H 0.889216570 0.794289870 0.128693060 H6 H 0.500956120 0.897557010 0.389128070 H7 H 0.926844760 0.655731080 0.143860660 H8 H 0.582618790 0.596742460 0.422052520 H9 H 0.910001090 0.918502850 0.073924480 H10 H 0.527097510 1.019438690 0.331048090 H11 H 0.677040560 0.467565070 0.391455660 H12 H 1.017002800 0.524803940 0.117022060 H13 H 1.002375020 0.407978010 0.164799900 H14 H 0.830312190 1.041031090 0.095502480 H15 H -0.180666800 0.667971370 0.622036750 H16 H -0.074064080 0.708002470 0.662756340 H17 H 0.185598040 0.661559830 0.392976720 H18 H 0.632524800 0.864674020 0.653991280 H19 H 0.431663540 0.830328240 0.682627940 H20 H 0.894508810 0.833013910 0.420835790 N1 N 0.783738360 1.007782550 0.141098610 N2 N 0.935849150 0.448062260 0.202367760 N3 N 0.641946100 0.849852030 0.610556450 N4 N -0.077040350 0.675927960 0.582305090 O1 O 0.851523040 0.360622650 0.293473960 O2 O 0.648309430 1.108512940 0.211610220 O3 O 0.872637200 0.872439230 0.534493130 O4 O -0.088055770 0.640053050 0.496746080 #END data_SH1_01406 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.1782 _cell_length_b 12.9555 _cell_length_c 17.2926 _cell_angle_alpha 90.0 _cell_angle_beta 58.6455 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.712486590 0.023505340 0.747599160 C2 C 0.669669440 -0.083154790 0.757020920 C3 C 0.571603830 -0.076939200 0.813928770 C4 C 0.519734290 -0.163602270 0.831349100 C5 C 0.562963450 -0.260033350 0.793063730 C6 C 0.661630180 -0.266879190 0.735720210 C7 C 0.713181010 -0.173345340 0.719442720 C8 C 0.628402730 0.091281130 0.805202480 C9 C 0.546334230 0.029874760 0.843427140 C10 C 0.463243730 0.075187390 0.897291000 C11 C 0.458091370 0.183281720 0.915475510 C12 C 0.540402340 0.245575770 0.877238320 C13 C 0.626247560 0.194140110 0.820945690 C14 C 0.781066590 0.025943260 0.779069550 C15 C 0.869157400 0.060077350 0.706286320 C16 C 0.940520770 0.067868320 0.719807630 C17 C 0.927482600 0.042144230 0.806074420 C18 C 0.839012550 0.007740150 0.879647430 C19 C 0.766052250 0.000830480 0.861927240 C20 C 0.770812990 0.059929740 0.649087600 C21 C 0.862879820 0.080884880 0.626692700 C22 C 0.926490000 0.114382220 0.541868210 C23 C 0.901441090 0.128477380 0.475726100 C24 C 0.808908730 0.107544000 0.497777420 C25 C 0.744457600 0.072423080 0.588089070 C26 C 0.785367890 0.121435500 0.433212610 C27 C 0.848556940 0.156316540 0.343001170 C28 C 0.963031030 0.162184490 0.388861770 C29 C 0.827116100 -0.016975810 0.962934610 C30 C 0.898899960 -0.010589960 0.981840470 C31 C 0.997284380 0.048629400 0.823528100 C32 C 0.702811110 -0.360655540 0.698987990 C33 C 0.652653450 -0.454544410 0.714423520 C34 C 0.513830920 -0.350149200 0.808443560 C35 C 0.534649930 0.350203730 0.895270090 C36 C 0.449852620 0.402740170 0.951121560 C37 C 0.375846080 0.233141390 0.969498380 H1 H 0.445960880 -0.160992700 0.873869570 H2 H 0.786837910 -0.176975780 0.676838380 H3 H 0.400592030 0.030781940 0.926819170 H4 H 0.688350120 0.239359000 0.791848450 H5 H 1.007361570 0.093306060 0.666248600 H6 H 0.699599280 -0.024692800 0.915990420 H7 H 0.996092970 0.130661170 0.523343530 H8 H 0.675130860 0.056438110 0.605755320 H9 H 1.065348990 0.073529760 0.772686340 H10 H 0.761545620 -0.042653680 1.018145820 H11 H 0.716686120 0.106074970 0.448925630 H12 H 1.033353210 0.179595710 0.366594730 H13 H 0.983150570 0.199459190 0.264533360 H14 H 1.034594880 0.028913310 0.917517230 H15 H 0.312484700 0.370816310 1.025116770 H16 H 0.311199680 0.192766450 1.000744050 H17 H 0.595496470 0.397267480 0.867147590 H18 H 0.519768420 -0.505425360 0.783181810 H19 H 0.440110940 -0.352167710 0.850279760 H20 H 0.776195410 -0.366595340 0.656215990 N1 N 0.983079550 0.023944360 0.905334090 N2 N 0.937589760 0.174752940 0.328002160 N3 N 0.556293800 -0.439800970 0.771556740 N4 N 0.373021450 0.334935180 0.985456660 O1 O 0.835618210 0.171266400 0.280792160 O2 O 0.896407840 -0.030276390 1.052196920 O3 O 0.681413040 -0.541131410 0.685794940 O4 O 0.436527840 0.494045700 0.971609040 #END data_SH1_01407 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0028 _cell_length_b 46.6442 _cell_length_c 13.2576 _cell_angle_alpha 90.0 _cell_angle_beta 142.7386 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.561936560 0.149769500 0.267776720 C2 C 0.459890220 0.147094940 0.277053930 C3 C 0.469240930 0.118342290 0.325011630 C4 C 0.386896670 0.111258300 0.340774710 C5 C 0.291844530 0.132393810 0.309616480 C6 C 0.281866300 0.161376660 0.261308240 C7 C 0.370899220 0.167749590 0.246447730 C8 C 0.630544870 0.119475410 0.315550740 C9 C 0.573746550 0.101430410 0.348595410 C10 C 0.620529660 0.073451440 0.393502890 C11 C 0.725596850 0.062207080 0.407521310 C12 C 0.783247250 0.080241500 0.374452780 C13 C 0.730417960 0.109564220 0.327546690 C14 C 0.468746350 0.159371120 0.096218950 C15 C 0.535040400 0.185448010 0.111176120 C16 C 0.469643540 0.197774230 -0.027383070 C17 C 0.335799090 0.184749230 -0.186525380 C18 C 0.268445460 0.158501730 -0.202534480 C19 C 0.341694100 0.146373500 -0.052779860 C20 C 0.688556340 0.173141470 0.382297780 C21 C 0.669634260 0.193880690 0.286351340 C22 C 0.770534840 0.216627260 0.364231770 C23 C 0.894380530 0.219753220 0.540496650 C24 C 0.914151850 0.198964410 0.637878830 C25 C 0.804761690 0.175386040 0.549899460 C26 C 1.034476640 0.202195060 0.808525260 C27 C 1.144455220 0.225514880 0.898246160 C28 C 0.999827780 0.242353680 0.625735050 C29 C 0.138815140 0.146061350 -0.357247050 C30 C 0.064319180 0.157816050 -0.507649200 C31 C 0.264912510 0.196290820 -0.330833120 C32 C 0.189448220 0.181682360 0.231404180 C33 C 0.100018190 0.175741420 0.245546790 C34 C 0.206043640 0.126407060 0.323671120 C35 C 0.884980160 0.069138690 0.388404300 C36 C 0.938839030 0.040017460 0.434917800 C37 C 0.776762670 0.034060290 0.452504760 H1 H 0.391924900 0.089814590 0.376630540 H2 H 0.364892970 0.189252910 0.210552040 H3 H 0.579570720 0.059452630 0.418996110 H4 H 0.772181580 0.123331350 0.302400250 H5 H 0.517200330 0.217358670 -0.019501000 H6 H 0.293062820 0.126804460 -0.062313950 H7 H 0.758848850 0.232499730 0.295009350 H8 H 0.817707550 0.159670840 0.620484290 H9 H 0.307275580 0.215784230 -0.330489870 H10 H 0.087784120 0.126524420 -0.370526630 H11 H 1.050224770 0.186844250 0.882166470 H12 H 0.993845480 0.258821840 0.563175480 H13 H 1.191906320 0.261386430 0.853030610 H14 H 0.087930410 0.192181950 -0.583949680 H15 H 0.912498600 0.003410020 0.497743280 H16 H 0.739769700 0.019122680 0.479371190 H17 H 0.928580500 0.082378550 0.364066400 H18 H 0.055134030 0.142135290 0.304192970 H19 H 0.206580650 0.105396890 0.359009760 H20 H 0.181207300 0.203315600 0.195389190 N1 N 0.139109160 0.183578660 -0.478895080 N2 N 1.115212330 0.244762720 0.791620020 N3 N 0.117589460 0.146709260 0.293596150 N4 N 0.875647610 0.024055270 0.464743910 O1 O 1.254489500 0.230534960 1.047584660 O2 O -0.049787170 0.148788050 -0.650048340 O3 O 0.015006440 0.191827980 0.222414440 O4 O 1.027890430 0.027940050 0.451084980 #END data_SH1_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 20.4584 _cell_length_b 14.3205 _cell_length_c 24.4098 _cell_angle_alpha 90.0 _cell_angle_beta 29.7447 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636466530 0.237823800 0.229347880 C2 C 0.698906510 0.157839230 0.216648810 C3 C 0.734142790 0.189354590 0.245293900 C4 C 0.791487870 0.128930290 0.239707600 C5 C 0.816283370 0.034742460 0.205470810 C6 C 0.781081110 0.002524560 0.176517820 C7 C 0.720891430 0.068918470 0.183786340 C8 C 0.639816270 0.318370000 0.268297320 C9 C 0.697952030 0.287651100 0.276927100 C10 C 0.710576380 0.348676700 0.310428960 C11 C 0.666057640 0.442698330 0.336774970 C12 C 0.607447380 0.474113750 0.328281460 C13 C 0.596404880 0.407109170 0.292593130 C14 C 0.709760020 0.259729510 0.122592610 C15 C 0.621911090 0.250675550 0.140250190 C16 C 0.667277590 0.267145190 0.055445220 C17 C 0.801644700 0.293289500 -0.050388220 C18 C 0.890633050 0.302544800 -0.068770220 C19 C 0.837994780 0.284417660 0.023255120 C20 C 0.497376520 0.215330730 0.309858590 C21 C 0.491862360 0.223485250 0.254918620 C22 C 0.376544360 0.206356090 0.311793120 C23 C 0.261908500 0.180417230 0.425511660 C24 C 0.266714490 0.172073440 0.481355090 C25 C 0.390566120 0.190874940 0.417765590 C26 C 0.155122920 0.146895560 0.591509640 C27 C 0.031020300 0.127907110 0.656131230 C28 C 0.142657140 0.162259090 0.487042980 C29 C 1.020582900 0.327909110 -0.171587380 C30 C 1.074743850 0.346219980 -0.264144540 C31 C 0.852801600 0.310805520 -0.139109400 C32 C 0.805538440 -0.088836330 0.143450570 C33 C 0.865348190 -0.155904310 0.135708440 C34 C 0.874070600 -0.029366570 0.198316360 C35 C 0.564642250 0.565320950 0.354003590 C36 C 0.574809380 0.632990430 0.389651890 C37 C 0.676399900 0.507395860 0.371089400 H1 H 0.818885900 0.150868280 0.260779610 H2 H 0.693968360 0.046133100 0.162519550 H3 H 0.753891650 0.327344140 0.317588780 H4 H 0.552955420 0.429286930 0.285770120 H5 H 0.603303600 0.260818370 0.066561970 H6 H 0.902913950 0.290967710 0.011084620 H7 H 0.369812900 0.211997430 0.272437750 H8 H 0.395999920 0.185009370 0.458043810 H9 H 0.793595060 0.305585230 -0.132841250 H10 H 1.087628700 0.334998830 -0.186140460 H11 H 0.157639270 0.140485800 0.633853240 H12 H 0.130152820 0.166785610 0.452132660 H13 H -0.050545610 0.124793450 0.638330830 H14 H 1.016245830 0.347983180 -0.302284670 H15 H 0.641662430 0.642317420 0.420400760 H16 H 0.718765740 0.490055590 0.379719800 H17 H 0.520880220 0.589413660 0.347958140 H18 H 0.938621130 -0.164023710 0.160847080 H19 H 0.903437590 -0.011410140 0.218308260 H20 H 0.779717570 -0.113527030 0.121724330 N1 N 0.979607770 0.335291880 -0.237757400 N2 N 0.036394290 0.137976430 0.593896680 N3 N 0.896252360 -0.117536690 0.165848730 N4 N 0.633680930 0.595391520 0.395347100 O1 O -0.073270990 0.105286870 0.753210620 O2 O 1.187036440 0.368900580 -0.358031990 O3 O 0.891503750 -0.237790150 0.107754170 O4 O 0.540674730 0.714805430 0.414394970 #END data_SH1_01409 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.9431 _cell_length_b 70.5234 _cell_length_c 8.7164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.523410510 0.181883690 0.512733930 C2 C 0.481414280 0.179938810 0.389895420 C3 C 0.434542620 0.189109550 0.439983860 C4 C 0.392042200 0.189066520 0.347474300 C5 C 0.394257530 0.179925300 0.201452090 C6 C 0.441300550 0.170666770 0.150269270 C7 C 0.484998790 0.171113730 0.251995730 C8 C 0.495514320 0.193143000 0.638303730 C9 C 0.443177440 0.197196020 0.592088000 C10 C 0.411347080 0.207144790 0.687509150 C11 C 0.430100260 0.213488990 0.832718920 C12 C 0.482730640 0.209462290 0.880006540 C13 C 0.514705020 0.198930730 0.775318430 C14 C 0.544368490 0.162762230 0.568714580 C15 C 0.599393080 0.161755650 0.544458720 C16 C 0.625972190 0.145857640 0.586366770 C17 C 0.599086910 0.130298800 0.654088100 C18 C 0.543708820 0.131211170 0.678861720 C19 C 0.517499670 0.148274730 0.632692990 C20 C 0.572345090 0.191690850 0.453979010 C21 C 0.616523950 0.179469370 0.474196930 C22 C 0.664270470 0.185457500 0.429286410 C23 C 0.670186510 0.203813710 0.362442580 C24 C 0.625898260 0.216192230 0.341737400 C25 C 0.576440000 0.209217780 0.390967340 C26 C 0.632052060 0.233942580 0.276859390 C27 C 0.680953970 0.241126860 0.227165950 C28 C 0.717586740 0.210594770 0.314910890 C29 C 0.518044040 0.116063620 0.744548360 C30 C 0.543463190 0.098968290 0.791211560 C31 C 0.624039770 0.113870720 0.698696970 C32 C 0.443032380 0.161852840 0.008643720 C33 C 0.399946750 0.161260320 -0.094142370 C34 C 0.352417820 0.179446060 0.103217830 C35 C 0.500508410 0.215673250 1.020878430 C36 C 0.469264230 0.226169860 1.126578280 C37 C 0.399579420 0.223608850 0.933796000 H1 H 0.356374360 0.195852980 0.382422310 H2 H 0.520409740 0.164283450 0.215739220 H3 H 0.371879760 0.210373660 0.655497340 H4 H 0.554062690 0.195795120 0.808643730 H5 H 0.667308180 0.144746600 0.569371280 H6 H 0.476198980 0.149208950 0.650270550 H7 H 0.698065670 0.176549690 0.443217470 H8 H 0.542977000 0.218254710 0.376441530 H9 H 0.665216730 0.111970710 0.684542570 H10 H 0.476832470 0.116598600 0.763497750 H11 H 0.599341320 0.243266510 0.260932760 H12 H 0.752610810 0.202333090 0.325959870 H13 H 0.756888510 0.232773610 0.217861640 H14 H 0.616360930 0.087474650 0.794457590 H15 H 0.395607140 0.236804150 1.142996480 H16 H 0.359925520 0.227234850 0.907979270 H17 H 0.539613830 0.212751670 1.057177190 H18 H 0.324756770 0.170460120 -0.104721620 H19 H 0.315865300 0.185976160 0.132018620 H20 H 0.477854590 0.154921090 -0.030549160 N1 N 0.597773720 0.099454370 0.762137960 N2 N 0.722023000 0.227922440 0.252367440 N3 N 0.355591030 0.170741720 -0.033502410 N4 N 0.418235330 0.229402120 1.069667130 O1 O 0.690969460 0.256442780 0.168804030 O2 O 0.524947590 0.084784810 0.849892850 O3 O 0.397003330 0.153957600 -0.220961890 O4 O 0.480704060 0.232336740 1.253065880 #END data_SH1_01410 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4124 _cell_length_b 13.8868 _cell_length_c 28.6533 _cell_angle_alpha 90.0 _cell_angle_beta 90.2717 _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 0.738171620 0.275157260 0.559646270 C2 C 0.641628990 0.321602280 0.558794940 C3 C 0.649631810 0.425306000 0.558210580 C4 C 0.571594380 0.481117310 0.557414830 C5 C 0.482376790 0.436403000 0.557170050 C6 C 0.473782590 0.332069630 0.557752780 C7 C 0.558110020 0.276521560 0.558579100 C8 C 0.802149320 0.363409720 0.559486950 C9 C 0.747923590 0.450906260 0.558631190 C10 C 0.791331470 0.538346740 0.558353380 C11 C 0.890318790 0.542645900 0.558907720 C12 C 0.945350880 0.454883410 0.559770320 C13 C 0.896279430 0.364594030 0.560037280 C14 C 0.753868660 0.208877340 0.601764540 C15 C 0.777155750 0.112849470 0.586346070 C16 C 0.794010610 0.042030050 0.618367930 C17 C 0.788482830 0.063506160 0.667010080 C18 C 0.765088920 0.159993110 0.682786930 C19 C 0.747954380 0.232022680 0.647656730 C20 C 0.755017120 0.206733280 0.518532690 C21 C 0.777855710 0.111535490 0.535380280 C22 C 0.795572710 0.039089250 0.504430260 C23 C 0.791365180 0.058039970 0.455486430 C24 C 0.768426040 0.153675100 0.438272920 C25 C 0.750367460 0.227498810 0.472311920 C26 C 0.764526130 0.171253880 0.390800070 C27 C 0.782269170 0.098715480 0.356403860 C28 C 0.808630020 -0.012560330 0.422614150 C29 C 0.759926340 0.180028510 0.729978190 C30 C 0.776735650 0.109302160 0.765446240 C31 C 0.804872180 -0.005357300 0.700925980 C32 C 0.387043340 0.289495160 0.557514590 C33 C 0.302359160 0.343573170 0.556697570 C34 C 0.401118850 0.489355840 0.556378820 C35 C 1.041180490 0.459853890 0.560297980 C36 C 1.091234470 0.549022870 0.560045010 C37 C 0.937865710 0.629143610 0.558660400 H1 H 0.575725050 0.559154300 0.556964500 H2 H 0.553046990 0.198618170 0.559019290 H3 H 0.752196360 0.605115750 0.557712660 H4 H 0.936172060 0.298397660 0.560680420 H5 H 0.811629060 -0.030672660 0.607692850 H6 H 0.730406840 0.304382190 0.658771060 H7 H 0.812882970 -0.033034120 0.516188220 H8 H 0.733160310 0.299260090 0.460117490 H9 H 0.822719640 -0.079035610 0.692325550 H10 H 0.742575770 0.251606210 0.742089440 H11 H 0.747515920 0.242175740 0.377621660 H12 H 0.826209720 -0.085770360 0.432313660 H13 H 0.816905890 -0.044854460 0.352953310 H14 H 0.811298120 -0.034021250 0.771043350 H15 H 1.065284910 0.694722650 0.559011080 H16 H 0.902466170 0.697981190 0.558034630 H17 H 1.082789500 0.394966670 0.560941420 H18 H 0.258964480 0.484731240 0.555587370 H19 H 0.401015060 0.567385560 0.555902990 H20 H 0.379875020 0.211905050 0.557941830 N1 N 0.799190610 0.016868540 0.746440660 N2 N 0.804167060 0.007295560 0.376785150 N3 N 0.318120940 0.445380530 0.556168910 N4 N 1.031033700 0.631046130 0.559190510 O1 O 0.780860110 0.105806430 0.313901730 O2 O 0.774176950 0.118590050 0.807824550 O3 O 0.222487510 0.314065250 0.556415850 O4 O 1.175059670 0.562148950 0.560457050 #END data_SH1_01411 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9867 _cell_length_b 27.8011 _cell_length_c 14.4502 _cell_angle_alpha 90.0 _cell_angle_beta 116.6334 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379836070 0.388331570 0.178722110 C2 C 0.379994820 0.432285720 0.242941630 C3 C 0.381397610 0.476101810 0.189886080 C4 C 0.381773720 0.519692180 0.233692060 C5 C 0.380783440 0.521640770 0.331939860 C6 C 0.379365660 0.477690590 0.385792490 C7 C 0.379012730 0.432688050 0.336337730 C8 C 0.381300530 0.411727800 0.083340170 C9 C 0.382190830 0.463513710 0.092153670 C10 C 0.383543550 0.491550110 0.015204400 C11 C 0.384059450 0.469393570 -0.073685870 C12 C 0.383170390 0.417294340 -0.083089380 C13 C 0.381763950 0.389376920 0.000106000 C14 C 0.462464530 0.354234330 0.236560290 C15 C 0.428957920 0.306603640 0.242344310 C16 C 0.491225730 0.270474090 0.290904280 C17 C 0.589308010 0.280079250 0.335732440 C18 C 0.623545360 0.327929450 0.330205520 C19 C 0.555079860 0.364738110 0.278210700 C20 C 0.295572480 0.355081200 0.152062940 C21 C 0.326764040 0.307122550 0.190606980 C22 C 0.262763960 0.271633290 0.175245640 C23 C 0.165171930 0.282232670 0.121032370 C24 C 0.133258730 0.330417770 0.082014740 C25 C 0.203487700 0.366520710 0.100208520 C26 C 0.038578100 0.340300630 0.029621690 C27 C -0.032332000 0.304850190 0.010782280 C28 C 0.097368940 0.247715330 0.103313540 C29 C 0.718680280 0.336846520 0.373869480 C30 C 0.787858350 0.300683290 0.425924420 C31 C 0.655425180 0.244878400 0.385769360 C32 C 0.378425220 0.479981070 0.480918030 C33 C 0.378762030 0.524421540 0.531341140 C34 C 0.381119010 0.564752220 0.379850450 C35 C 0.383672320 0.396201440 -0.169506950 C36 C 0.385071380 0.423385680 -0.253067080 C37 C 0.385419920 0.496008160 -0.153853310 H1 H 0.382821490 0.553123370 0.195430330 H2 H 0.377954640 0.399542480 0.375355530 H3 H 0.384231630 0.530522720 0.019956610 H4 H 0.381089840 0.350472890 -0.005564490 H5 H 0.467858850 0.234391020 0.296306650 H6 H 0.579317980 0.400641640 0.273341310 H7 H 0.284378640 0.235322290 0.203420310 H8 H 0.180988250 0.402657810 0.071658410 H9 H 0.636190330 0.208257720 0.393500300 H10 H 0.744895390 0.372332530 0.370179130 H11 H 0.014083690 0.376044130 0.000266690 H12 H 0.114828170 0.210910780 0.129637540 H13 H -0.043137050 0.233193960 0.039469800 H14 H 0.795195130 0.228928660 0.463746470 H15 H 0.386880020 0.493983340 -0.294920380 H16 H 0.386163890 0.534985690 -0.153295940 H17 H 0.383019850 0.357458050 -0.177268480 H18 H 0.380426670 0.597254250 0.506831210 H19 H 0.382145610 0.599209170 0.345312150 H20 H 0.377364120 0.447485270 0.521648080 N1 N 0.747258840 0.254929460 0.427233360 N2 N 0.006045050 0.258698490 0.052089400 N3 N 0.380173130 0.565515480 0.472307850 N4 N 0.385867890 0.474208270 -0.236571120 O1 O -0.117333110 0.309378110 -0.034182990 O2 O 0.873055030 0.304346930 0.467106510 O3 O 0.378017040 0.530809130 0.614628780 O4 O 0.385633920 0.408808470 -0.332551040 #END data_SH1_01412 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.4968 _cell_length_b 21.5637 _cell_length_c 24.4021 _cell_angle_alpha 90.0 _cell_angle_beta 104.7425 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804161310 0.135604320 0.564356460 C2 C 0.929916660 0.186041670 0.562439090 C3 C 0.903758990 0.239683360 0.594489950 C4 C 1.002729380 0.290276350 0.598353550 C5 C 1.131744710 0.289776720 0.570587570 C6 C 1.158810690 0.235951550 0.538255870 C7 C 1.051176410 0.183838400 0.535497430 C8 C 0.703409620 0.166173760 0.600920950 C9 C 0.765068210 0.227516160 0.618056850 C10 C 0.692681860 0.263074220 0.651040040 C11 C 0.556152270 0.239271670 0.668403840 C12 C 0.493424480 0.177573800 0.651319630 C13 C 0.573992260 0.141980720 0.616566110 C14 C 0.702240050 0.116334830 0.505502190 C15 C 0.719240690 0.050614310 0.497002930 C16 C 0.638315850 0.023608070 0.447153190 C17 C 0.537154610 0.060655430 0.403665500 C18 C 0.519450580 0.126829180 0.411920590 C19 C 0.607289000 0.153032950 0.465192710 C20 C 0.881123260 0.073866600 0.588563970 C21 C 0.828781830 0.024609810 0.547863720 C22 C 0.883207050 -0.034527940 0.560854690 C23 C 0.991816800 -0.047272130 0.614745830 C24 C 1.045017080 0.002067660 0.655923220 C25 C 0.984152670 0.063562910 0.640176170 C26 C 1.150244140 -0.010775610 0.707992180 C27 C 1.212105770 -0.071667810 0.724417690 C28 C 1.050722260 -0.106238290 0.630124980 C29 C 0.421161940 0.162285510 0.369531440 C30 C 0.332827020 0.137039430 0.316244110 C31 C 0.452452580 0.035763830 0.352405440 C32 C 1.284099490 0.235951030 0.511522130 C33 C 1.392433330 0.287369170 0.513784240 C34 C 1.235541740 0.339685510 0.573074100 C35 C 0.361140720 0.154963200 0.668373320 C36 C 0.279384880 0.189695420 0.702952910 C37 C 0.478220280 0.273231180 0.701779730 H1 H 0.985641510 0.331140910 0.622163900 H2 H 1.069533150 0.143289730 0.511579020 H3 H 0.736653760 0.309292270 0.664482260 H4 H 0.528893440 0.095871410 0.603415370 H5 H 0.649043530 -0.025653920 0.439714980 H6 H 0.595569080 0.202306890 0.472102550 H7 H 0.845719240 -0.072343250 0.531029940 H8 H 1.022502430 0.100939960 0.670350940 H9 H 0.458535030 -0.013064620 0.342641390 H10 H 0.407141540 0.211575360 0.375247380 H11 H 1.190589100 0.025610380 0.738943400 H12 H 1.017495460 -0.145727010 0.602094890 H13 H 1.195352330 -0.160221480 0.692017910 H14 H 0.296557260 0.053096040 0.274827610 H15 H 0.293686080 0.274874460 0.741932720 H16 H 0.516748750 0.319578630 0.716436820 H17 H 0.313497820 0.109104020 0.655891530 H18 H 1.431353020 0.374707890 0.548583510 H19 H 1.224270000 0.381662890 0.596194750 H20 H 1.305297940 0.196126820 0.487353130 N1 N 0.358148510 0.071716810 0.312246810 N2 N 1.152794960 -0.116890530 0.681111430 N3 N 1.355903640 0.337943800 0.546535260 N4 N 0.350040810 0.249673050 0.717491720 O1 O 1.304861050 -0.088396530 0.768874150 O2 O 0.243124950 0.163620010 0.276000230 O3 O 1.506391240 0.292579630 0.492045470 O4 O 0.162379450 0.174638490 0.720469290 #END data_SH1_01413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.4478 _cell_length_b 12.7669 _cell_length_c 19.9676 _cell_angle_alpha 67.8068 _cell_angle_beta 59.0105 _cell_angle_gamma 41.2163 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.956032040 0.952082980 0.784207370 C2 C 0.994810150 0.801755510 0.809293090 C3 C 0.875433830 0.815422680 0.792291080 C4 C 0.887037440 0.694119850 0.810039180 C5 C 1.017498410 0.554227540 0.845393180 C6 C 1.138105310 0.539626470 0.862672700 C7 C 1.120436840 0.670753490 0.842826440 C8 C 0.801772660 1.053039730 0.751070380 C9 C 0.757239660 0.969287660 0.756634630 C10 C 0.622813940 1.038091650 0.730324680 C11 C 0.526985160 1.192804460 0.697396380 C12 C 0.571061210 1.277814140 0.691606400 C13 C 0.713766420 1.200136220 0.720169090 C14 C 0.892326260 1.034950450 0.851345020 C15 C 1.021441850 1.047348270 0.832606470 C16 C 0.990982230 1.117592840 0.884645000 C17 C 0.831197340 1.178477230 0.957423110 C18 C 0.700634030 1.166431260 0.976681060 C19 C 0.739041700 1.091363610 0.919869720 C20 C 1.135263640 0.918542820 0.725120350 C21 C 1.170205140 0.976062640 0.755315900 C22 C 1.323559240 0.958224530 0.711857750 C23 C 1.448645110 0.882584550 0.636652830 C24 C 1.414376720 0.824397700 0.605879910 C25 C 1.250852110 0.846117200 0.653954810 C26 C 1.536420220 0.751296680 0.532978360 C27 C 1.699856210 0.728605240 0.484301580 C28 C 1.605962050 0.861351650 0.590194600 C29 C 0.546312440 1.225794970 1.047324750 C30 C 0.505787490 1.300862610 1.104588370 C31 C 0.793513110 1.250725850 1.012234440 C32 C 1.263957440 0.403637690 0.896928010 C33 C 1.283535170 0.271940240 0.917098450 C34 C 1.035138530 0.427869220 0.864598880 C35 C 0.477428000 1.427594910 0.659610180 C36 C 0.335023710 1.506797440 0.630884140 C37 C 0.389763510 1.268065670 0.669866040 H1 H 0.798947810 0.701449760 0.797863690 H2 H 1.209252280 0.661962820 0.855282080 H3 H 0.586765230 0.977686250 0.733836290 H4 H 0.748494630 1.261733680 0.716332830 H5 H 1.085848750 1.128377330 0.871974740 H6 H 0.643212600 1.081306070 0.933226220 H7 H 1.352945310 1.000385840 0.733207510 H8 H 1.223037330 0.803489360 0.631955990 H9 H 0.883220800 1.264791890 1.002757300 H10 H 0.448269390 1.217443180 1.062227020 H11 H 1.512205310 0.707561460 0.509531210 H12 H 1.642273060 0.900988120 0.608475630 H13 H 1.836154530 0.774686810 0.486047070 H14 H 0.615616980 1.359677090 1.120036290 H15 H 0.201551280 1.467893420 0.619153050 H16 H 0.348023100 1.213528220 0.671879070 H17 H 0.509166380 1.491886320 0.655028960 H18 H 1.171042810 0.205725530 0.911693080 H19 H 0.950959550 0.428581820 0.853806400 H20 H 1.354370080 0.391562940 0.910029790 N1 N 0.642123420 1.306946520 1.080228110 N2 N 1.721242870 0.789754290 0.519677890 N3 N 1.159063470 0.297707380 0.897823220 N4 N 0.301897460 1.413652450 0.639163920 O1 O 1.816730160 0.666223210 0.419454580 O2 O 0.374881230 1.357227620 1.168457610 O3 O 1.388960860 0.146822380 0.947291320 O4 O 0.243627500 1.637919440 0.601684080 #END data_SH1_01414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.9153 _cell_length_b 22.9236 _cell_length_c 31.2716 _cell_angle_alpha 90.0 _cell_angle_beta 64.0852 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178042850 0.890680320 0.111498800 C2 C 0.041599590 0.873178300 0.126854850 C3 C 0.024614620 0.811774310 0.138327160 C4 C -0.090479380 0.786949760 0.152901120 C5 C -0.193510150 0.821988050 0.156699060 C6 C -0.177121640 0.883819570 0.145214410 C7 C -0.054006180 0.907863370 0.130034490 C8 C 0.237148230 0.832716190 0.115426550 C9 C 0.144353480 0.786998720 0.131332320 C10 C 0.177203290 0.731563750 0.137265240 C11 C 0.303441010 0.719167170 0.127675290 C12 C 0.397343540 0.764959450 0.111655250 C13 C 0.357958730 0.822623580 0.105957690 C14 C 0.239864520 0.917477370 0.061573750 C15 C 0.285712630 0.975292190 0.063510970 C16 C 0.344331240 1.007150510 0.022780000 C17 C 0.359929590 0.982992460 -0.021564060 C18 C 0.314033490 0.924829880 -0.023787750 C19 C 0.252935560 0.893064440 0.020128630 C20 C 0.193528510 0.939356890 0.142147270 C21 C 0.257335520 0.988690750 0.112849170 C22 C 0.280889630 1.037106160 0.133078940 C23 C 0.242130110 1.038610310 0.183205340 C24 C 0.177867920 0.989121260 0.212918140 C25 C 0.155312960 0.939162790 0.189872970 C26 C 0.140714050 0.991032530 0.261430230 C27 C 0.162322890 1.040357940 0.284997820 C28 C 0.263507820 1.086467540 0.205555470 C29 C 0.329631270 0.901841510 -0.066918470 C30 C 0.390169900 0.932791210 -0.110985310 C31 C 0.418543800 1.013278660 -0.063871570 C32 C -0.277523510 0.917358590 0.149008130 C33 C -0.400709830 0.894208900 0.164047880 C34 C -0.311992550 0.799154090 0.171257040 C35 C 0.519339190 0.752486860 0.102470970 C36 C 0.560283830 0.695379020 0.107934170 C37 C 0.341864900 0.663869760 0.133073730 H1 H -0.105694020 0.740932040 0.161726530 H2 H -0.040028610 0.953897080 0.121323780 H3 H 0.109279130 0.696452590 0.149174810 H4 H 0.426707800 0.857324080 0.094037270 H5 H 0.379607280 1.050674610 0.023277250 H6 H 0.218094870 0.849625010 0.019158810 H7 H 0.328655700 1.074732200 0.111859680 H8 H 0.107519560 0.901847500 0.211465910 H9 H 0.455572530 1.056834990 -0.065523360 H10 H 0.295825560 0.858592420 -0.068964560 H11 H 0.092819440 0.954434840 0.283866410 H12 H 0.310705530 1.125216620 0.186189320 H13 H 0.242029850 1.121930280 0.268853160 H14 H 0.474975220 1.011972280 -0.135891980 H15 H 0.488566440 0.612821290 0.127842010 H16 H 0.278206430 0.627175300 0.144841820 H17 H 0.589951330 0.786251350 0.090532300 H18 H -0.493680270 0.816047710 0.185198980 H19 H -0.332654250 0.753563630 0.180514310 H20 H -0.266336490 0.963419110 0.140548080 N1 N 0.431932760 0.989475650 -0.105075560 N2 N 0.225995630 1.086690450 0.252779850 N3 N -0.407213090 0.833138730 0.174505150 N4 N 0.461242560 0.653456020 0.123798070 O1 O 0.133976110 1.046930770 0.327256250 O2 O 0.409101860 0.917042930 -0.150897220 O3 O -0.495715050 0.919427090 0.168693410 O4 O 0.664690190 0.679337830 0.100936790 #END data_SH1_01415 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.9658 _cell_length_b 24.2586 _cell_length_c 11.6919 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610882050 0.412909470 0.664491160 C2 C 0.565664510 0.395301050 0.722142020 C3 C 0.574292400 0.352024400 0.804310110 C4 C 0.538570480 0.330189430 0.865672710 C5 C 0.492806690 0.350361730 0.848089730 C6 C 0.483860610 0.393912340 0.765539280 C7 C 0.522678470 0.415530300 0.703088260 C8 C 0.646247350 0.375067110 0.722509570 C9 C 0.623636310 0.339636940 0.804540900 C10 C 0.648881870 0.302498500 0.866190550 C11 C 0.697600320 0.298958830 0.849056700 C12 C 0.720594500 0.334484990 0.766641600 C13 C 0.692442740 0.372904580 0.703859160 C14 C 0.609914790 0.406893580 0.533932540 C15 C 0.619166120 0.459338940 0.480036590 C16 C 0.619936840 0.463297560 0.363507880 C17 C 0.611570790 0.415407950 0.295590860 C18 C 0.602238770 0.362484030 0.349239470 C19 C 0.601806910 0.360507140 0.472293320 C20 C 0.621691070 0.474383900 0.679390310 C21 C 0.626375500 0.500666130 0.569105280 C22 C 0.636052440 0.555688890 0.562625180 C23 C 0.641480180 0.586934170 0.665247550 C24 C 0.636815580 0.560762010 0.776549320 C25 C 0.626612610 0.502692220 0.778725420 C26 C 0.642133410 0.591403560 0.875411580 C27 C 0.652287230 0.649222400 0.874955680 C28 C 0.651278500 0.642724200 0.663733390 C29 C 0.594184970 0.316357010 0.282670500 C30 C 0.594469260 0.317519360 0.160122140 C31 C 0.611942750 0.417033900 0.177360190 C32 C 0.439408090 0.413146670 0.749161180 C33 C 0.400348330 0.392144530 0.810493750 C34 C 0.455375560 0.329767900 0.907801430 C35 C 0.767796060 0.330725210 0.750715100 C36 C 0.796378430 0.292753140 0.812384740 C37 C 0.724831980 0.262138940 0.909081580 H1 H 0.544135710 0.297656860 0.927897110 H2 H 0.516662780 0.448026890 0.641172840 H3 H 0.632727790 0.275422550 0.928323180 H4 H 0.708993920 0.399727790 0.642029160 H5 H 0.626799420 0.502205280 0.320937850 H6 H 0.594904200 0.321391410 0.513797690 H7 H 0.639741740 0.576405660 0.480851610 H8 H 0.623017100 0.482475720 0.860962730 H9 H 0.618592450 0.454689040 0.130292720 H10 H 0.587208680 0.276769970 0.321746870 H11 H 0.638730890 0.572325120 0.958682920 H12 H 0.655331350 0.665541980 0.584685070 H13 H 0.663367600 0.711949820 0.759700010 H14 H 0.604294940 0.372903970 0.029055350 H15 H 0.790267540 0.232605020 0.935562300 H16 H 0.710602160 0.234131950 0.972098720 H17 H 0.785248250 0.356974940 0.689589200 H18 H 0.385480020 0.334195490 0.933634730 H19 H 0.458864840 0.297313860 0.970902800 H20 H 0.432374430 0.445549170 0.687935020 N1 N 0.603959470 0.371333460 0.115610070 N2 N 0.656197960 0.671099370 0.761612190 N3 N 0.412693790 0.349520450 0.889515790 N4 N 0.770589720 0.259702860 0.891230180 O1 O 0.657685590 0.680267380 0.956157230 O2 O 0.587869120 0.279732570 0.092988880 O3 O 0.359855690 0.405825770 0.803256340 O4 O 0.838064860 0.285809930 0.805542740 #END data_SH1_01416 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2478 _cell_length_b 11.7616 _cell_length_c 23.519 _cell_angle_alpha 90.0 _cell_angle_beta 99.2591 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729226230 0.308662930 0.649180000 C2 C 0.624279790 0.292526270 0.611679070 C3 C 0.578288580 0.401582620 0.595435260 C4 C 0.484165190 0.406835800 0.561839020 C5 C 0.431736000 0.304153480 0.542960390 C6 C 0.477551010 0.194082770 0.559136960 C7 C 0.576843850 0.193175360 0.594579650 C8 C 0.738244980 0.438570120 0.652615240 C9 C 0.648075930 0.491010270 0.620498540 C10 C 0.640181290 0.606755180 0.617867970 C11 C 0.721386190 0.675300430 0.646973900 C12 C 0.812369320 0.623117180 0.679382350 C13 C 0.816936780 0.500843430 0.680821100 C14 C 0.737768960 0.251461970 0.708363110 C15 C 0.821100770 0.170789530 0.716183550 C16 C 0.842269830 0.110038390 0.766183890 C17 C 0.781684460 0.126780230 0.810507500 C18 C 0.697695560 0.207834380 0.802941800 C19 C 0.678533710 0.269690930 0.749473180 C20 C 0.816600940 0.252072560 0.624051030 C21 C 0.869370140 0.171160190 0.664555500 C22 C 0.950178910 0.110861950 0.650765530 C23 C 0.982004510 0.128291030 0.596230820 C24 C 0.929262650 0.209584920 0.555246820 C25 C 0.844607490 0.270966140 0.571851960 C26 C 0.960697890 0.225804270 0.502544130 C27 C 1.044754140 0.165513980 0.485257450 C28 C 1.063253570 0.069594260 0.580022750 C29 C 0.639498520 0.223405650 0.846141550 C30 C 0.657403040 0.162634840 0.899632710 C31 C 0.799706580 0.067639820 0.861965200 C32 C 0.426116880 0.095151800 0.540626590 C33 C 0.327268790 0.094355330 0.505343210 C34 C 0.336347520 0.304453650 0.508912500 C35 C 0.890576420 0.690285640 0.707410190 C36 C 0.887405140 0.812074880 0.706471030 C37 C 0.717457420 0.792787190 0.645762830 H1 H 0.447962960 0.487673150 0.549045110 H2 H 0.612196250 0.111866830 0.607064140 H3 H 0.573264780 0.648229310 0.594036300 H4 H 0.884198900 0.460434380 0.704779880 H5 H 0.904429440 0.048929230 0.773120900 H6 H 0.616205590 0.330491840 0.743065510 H7 H 0.991091710 0.049590550 0.680426840 H8 H 0.804370760 0.331952420 0.541838180 H9 H 0.860648700 0.005652210 0.871258750 H10 H 0.576819980 0.283527410 0.840946350 H11 H 0.921967100 0.286101600 0.471729260 H12 H 1.106851790 0.007459360 0.607849770 H13 H 1.151113890 0.044311350 0.516920110 H14 H 0.755229420 0.041412160 0.940473060 H15 H 0.791451350 0.941157630 0.672427540 H16 H 0.652630830 0.838757210 0.622692310 H17 H 0.958620470 0.652301650 0.731649680 H18 H 0.218929460 0.207568130 0.466849430 H19 H 0.296582370 0.382535690 0.494841000 H20 H 0.459535210 0.012790740 0.552420560 N1 N 0.741489510 0.085108200 0.902918200 N2 N 1.091524760 0.087688660 0.528437170 N3 N 0.288779580 0.206547760 0.491781290 N4 N 0.794982860 0.855155680 0.673538650 O1 O 1.079109180 0.172727610 0.440191340 O2 O 0.611377590 0.169250240 0.940553220 O3 O 0.274979810 0.012967910 0.486550420 O4 O 0.951348020 0.879620880 0.729412400 #END data_SH1_01417 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.1537 _cell_length_b 15.1569 _cell_length_c 19.5641 _cell_angle_alpha 56.8461 _cell_angle_beta 64.4314 _cell_angle_gamma 70.3021 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156901650 0.015206500 0.692697870 C2 C 0.163846440 0.005251360 0.616839950 C3 C 0.230102430 -0.094277510 0.620654180 C4 C 0.247075200 -0.119366660 0.558912790 C5 C 0.199055020 -0.046788830 0.490817930 C6 C 0.132269590 0.053530030 0.486562020 C7 C 0.116878400 0.076193690 0.553174970 C8 C 0.226265510 -0.089258130 0.740228800 C9 C 0.268317440 -0.152152160 0.696212290 C10 C 0.332502780 -0.248749250 0.727829160 C11 C 0.357639460 -0.286989240 0.804416150 C12 C 0.315606250 -0.224125370 0.849062950 C13 C 0.248375420 -0.122906560 0.813119010 C14 C 0.202911510 0.114317900 0.664820190 C15 C 0.116097170 0.179309280 0.701186180 C16 C 0.139193100 0.271863800 0.684426170 C17 C 0.249347960 0.303800800 0.630914600 C18 C 0.337150270 0.238789160 0.594094010 C19 C 0.308515310 0.142022920 0.613704400 C20 C 0.034562380 0.030522590 0.748891180 C21 C 0.013009680 0.128000620 0.752663280 C22 C -0.091269040 0.157163680 0.799504900 C23 C -0.178509750 0.090873990 0.844543010 C24 C -0.157436820 -0.007349370 0.841045100 C25 C -0.046152160 -0.034500260 0.790812270 C26 C -0.242525000 -0.070966810 0.884894380 C27 C -0.353780920 -0.045262590 0.935200220 C28 C -0.285578540 0.116513430 0.892897490 C29 C 0.443555530 0.270444610 0.542358230 C30 C 0.473625090 0.366464020 0.522118710 C31 C 0.277388740 0.396649200 0.611843030 C32 C 0.086151700 0.123259480 0.420332850 C33 C 0.100553350 0.102093320 0.353474920 C34 C 0.213532780 -0.068091080 0.426641360 C35 C 0.340435280 -0.261904040 0.923192260 C36 C 0.407195720 -0.362415760 0.959921760 C37 C 0.422179280 -0.384137400 0.839260770 H1 H 0.296504490 -0.193607570 0.560317220 H2 H 0.067312770 0.150628370 0.551049020 H3 H 0.365100530 -0.297521070 0.695979880 H4 H 0.216308340 -0.074929480 0.845540520 H5 H 0.075469120 0.322097060 0.710952530 H6 H 0.372919710 0.092533370 0.586804750 H7 H -0.109617550 0.229980010 0.803373050 H8 H -0.028887880 -0.107465010 0.787470980 H9 H 0.217264490 0.449834240 0.636504860 H10 H 0.509510040 0.222632990 0.514639580 H11 H -0.227727310 -0.144232220 0.882713780 H12 H -0.308693650 0.188130580 0.899063060 H13 H -0.444229350 0.072075190 0.969857180 H14 H 0.401496310 0.492880390 0.547675910 H15 H 0.491852200 -0.489383800 0.936461720 H16 H 0.456921550 -0.436125240 0.810252220 H17 H 0.309567620 -0.215743790 0.956915120 H18 H 0.178425280 -0.014606370 0.316606170 H19 H 0.261995080 -0.140861680 0.424766210 H20 H 0.036305560 0.198131190 0.416567440 N1 N 0.381701480 0.424737290 0.561312600 N2 N -0.366042040 0.052669860 0.934599550 N3 N 0.167389160 0.001649520 0.363345020 N4 N 0.444496640 -0.418133730 0.911399290 O1 O -0.434990680 -0.094937130 0.976335180 O2 O 0.564110190 0.402227270 0.477533980 O3 O 0.064104900 0.157251870 0.292269760 O4 O 0.434377000 -0.403648540 1.024559150 #END data_SH1_01418 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.0772 _cell_length_b 10.5691 _cell_length_c 25.4875 _cell_angle_alpha 90.0 _cell_angle_beta 133.8228 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132937380 0.520571060 0.437556920 C2 C 0.153253640 0.584197210 0.397171200 C3 C 0.230803480 0.534777350 0.422595550 C4 C 0.260687300 0.578716230 0.393704800 C5 C 0.214909360 0.673501030 0.338404280 C6 C 0.136808740 0.723682060 0.312542740 C7 C 0.108020030 0.674238270 0.344734560 C8 C 0.207164410 0.429552760 0.488753970 C9 C 0.263812100 0.440077410 0.478671230 C10 C 0.334477400 0.367006180 0.519063120 C11 C 0.351893750 0.280453420 0.571126070 C12 C 0.295166630 0.269348230 0.581571660 C13 C 0.221591830 0.348449630 0.537672210 C14 C 0.123887780 0.614688080 0.477579620 C15 C 0.041948620 0.602996380 0.452261510 C16 C 0.020589510 0.678426010 0.480873680 C17 C 0.079608250 0.768570750 0.535788990 C18 C 0.162196340 0.780864040 0.561541700 C19 C 0.181612960 0.699193590 0.529644390 C20 C 0.047430490 0.453856720 0.386703590 C21 C -0.004870130 0.504516970 0.396613010 C22 C -0.084080000 0.458271920 0.356465420 C23 C -0.114716580 0.359875800 0.304816370 C24 C -0.062435140 0.308422010 0.294548190 C25 C 0.020534080 0.360377960 0.338190830 C26 C -0.092721370 0.213145800 0.244373870 C27 C -0.175102390 0.160261620 0.200451900 C28 C -0.194351840 0.309576050 0.262727230 C29 C 0.218888600 0.868465070 0.614751690 C30 C 0.200698660 0.950550480 0.647128510 C31 C 0.061343540 0.847281260 0.566648970 C32 C 0.092968520 0.815475540 0.258968390 C33 C 0.120625100 0.865832980 0.226293040 C34 C 0.242229200 0.721383310 0.307268200 C35 C 0.312619320 0.185216820 0.632135310 C36 C 0.385511420 0.105736380 0.676314320 C37 C 0.422460750 0.204224770 0.613465000 H1 H 0.318771670 0.543148850 0.411859180 H2 H 0.049896380 0.710541970 0.326121300 H3 H 0.378027880 0.373113120 0.512528660 H4 H 0.178573570 0.341461610 0.544717470 H5 H -0.040548500 0.671512070 0.462790640 H6 H 0.242902040 0.707030880 0.548171230 H7 H -0.124609600 0.494704240 0.362876700 H8 H 0.060415830 0.323157860 0.331278220 H9 H 0.001383300 0.844562880 0.550744590 H10 H 0.280523380 0.878367790 0.634303480 H11 H -0.054322270 0.174189770 0.236308030 H12 H -0.237506080 0.342233680 0.266795030 H13 H -0.279964680 0.180780240 0.183940220 H14 H 0.104164620 0.988502840 0.640524140 H15 H 0.489116720 0.068171400 0.692809820 H16 H 0.468077950 0.206293840 0.609292770 H17 H 0.270810960 0.176217840 0.640334770 H18 H 0.218371870 0.845071740 0.232834690 H19 H 0.299698000 0.689444610 0.323230930 H20 H 0.034773780 0.853456450 0.239332370 N1 N 0.118078260 0.931222570 0.618224930 N2 N -0.221544320 0.217054330 0.214545430 N3 N 0.197893590 0.810542880 0.255338370 N4 N 0.437269600 0.123631260 0.662022070 O1 O -0.208346470 0.076601740 0.154762050 O2 O 0.245436980 1.030884670 0.694127910 O3 O 0.087395690 0.946372650 0.178946980 O4 O 0.407248270 0.028548560 0.722350080 #END data_SH1_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.5816 _cell_length_b 33.8597 _cell_length_c 8.5878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.500357390 0.839658910 0.703960140 C2 C 0.521554910 0.798451020 0.770094220 C3 C 0.438839270 0.772522560 0.742851500 C4 C 0.442219250 0.734229870 0.792623430 C5 C 0.527766960 0.720060560 0.871494660 C6 C 0.611302170 0.745985530 0.899321720 C7 C 0.604069250 0.786064410 0.844561250 C8 C 0.396711200 0.834491450 0.636054950 C9 C 0.362395890 0.794590450 0.660765690 C10 C 0.271328050 0.783563960 0.609111070 C11 C 0.210514010 0.811649090 0.530790600 C12 C 0.244560100 0.851861120 0.505504200 C13 C 0.341062540 0.861992120 0.562181200 C14 C 0.506739240 0.872517060 0.826469880 C15 C 0.578807150 0.901669820 0.780610590 C16 C 0.596300150 0.933641860 0.873588820 C17 C 0.543039010 0.938032650 1.015896930 C18 C 0.470388830 0.908811190 1.062802020 C19 C 0.454707550 0.875671610 0.960759350 C20 C 0.576446900 0.853169780 0.583223300 C21 C 0.621494340 0.889822110 0.631664980 C22 C 0.691734440 0.907155600 0.540613050 C23 C 0.720226650 0.888857870 0.397747500 C24 C 0.675208040 0.851968180 0.348238400 C25 C 0.601569850 0.834912590 0.448317360 C26 C 0.703347480 0.834491400 0.209669810 C27 C 0.776488750 0.851018400 0.108564180 C28 C 0.790916490 0.905089390 0.301110640 C29 C 0.419207160 0.913347020 1.200852830 C30 C 0.433809490 0.946119590 1.303900300 C31 C 0.557754000 0.969798230 1.114409870 C32 C 0.693793410 0.731966160 0.975835700 C33 C 0.702338380 0.692183530 1.031179810 C34 C 0.535166880 0.681597330 0.924382260 C35 C 0.185080840 0.878828780 0.429506730 C36 C 0.088849080 0.869294220 0.372291700 C37 C 0.117747900 0.802103320 0.476089590 H1 H 0.381075590 0.714159780 0.773604590 H2 H 0.665657860 0.805821530 0.864271300 H3 H 0.243836860 0.753778620 0.626209050 H4 H 0.367680870 0.891845480 0.544378920 H5 H 0.650045300 0.955952900 0.841789650 H6 H 0.400818730 0.853581510 0.993846160 H7 H 0.726689770 0.934681200 0.574373490 H8 H 0.567189910 0.807409310 0.413268470 H9 H 0.610392760 0.992946530 1.088657800 H10 H 0.364973720 0.891769780 1.236833720 H11 H 0.670302710 0.807034200 0.171748880 H12 H 0.828240020 0.932487870 0.328853260 H13 H 0.868150250 0.899324400 0.097306500 H14 H 0.517854080 0.996539940 1.319041560 H15 H -0.005733340 0.821873610 0.363132870 H16 H 0.086522090 0.772859120 0.489862710 H17 H 0.209716850 0.908831850 0.410091410 H18 H 0.621323260 0.640845330 1.036584720 H19 H 0.476492360 0.660277450 0.908676000 H20 H 0.756369710 0.751015860 0.997133390 N1 N 0.506596640 0.973178800 1.247582050 N2 N 0.816297440 0.887229360 0.167365860 N3 N 0.616538150 0.669065470 0.998245970 N4 N 0.062126670 0.829121170 0.402793580 O1 O 0.807033020 0.838330550 -0.015564370 O2 O 0.393245050 0.953165760 1.427817140 O3 O 0.771002880 0.676628010 1.099664410 O4 O 0.030209810 0.890489630 0.304049780 #END data_SH1_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 25.3919 _cell_length_b 13.1205 _cell_length_c 29.9048 _cell_angle_alpha 90.0 _cell_angle_beta 130.9872 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161941860 0.438578650 0.030843530 C2 C 0.164068680 0.326637870 0.046736920 C3 C 0.224825560 0.276675450 0.062206850 C4 C 0.236891790 0.176126780 0.077900870 C5 C 0.189201880 0.120945330 0.078899730 C6 C 0.127941700 0.170726630 0.063386860 C7 C 0.117604280 0.276759390 0.047176710 C8 C 0.227966890 0.447196350 0.038888380 C9 C 0.263955130 0.350498860 0.057404820 C10 C 0.324368800 0.341165110 0.067167490 C11 C 0.351604810 0.427343600 0.058978490 C12 C 0.315667530 0.524908610 0.040347770 C13 C 0.252216890 0.530742690 0.030641230 C14 C 0.095078390 0.466857450 -0.031685600 C15 C 0.059401090 0.549216990 -0.029068100 C16 C -0.001652030 0.586452390 -0.080049920 C17 C -0.029853340 0.543565120 -0.135744790 C18 C 0.005768280 0.460663590 -0.138722460 C19 C 0.069912530 0.424169720 -0.083745570 C20 C 0.160648890 0.513609550 0.069442550 C21 C 0.099550770 0.577842580 0.032856340 C22 C 0.088102860 0.650446410 0.058386290 C23 C 0.136767120 0.662356880 0.121260560 C24 C 0.198377500 0.597987040 0.158366490 C25 C 0.208044590 0.522660640 0.129300940 C26 C 0.245174750 0.610146770 0.219216920 C27 C 0.236434390 0.684668900 0.248935310 C28 C 0.127776050 0.734560540 0.149447290 C29 C -0.021990100 0.419678680 -0.192891470 C30 C -0.085755270 0.454977760 -0.248060020 C31 C -0.091439550 0.578285520 -0.188708220 C32 C 0.082080960 0.116580730 0.064491690 C33 C 0.091494210 0.011037270 0.080501350 C34 C 0.198837010 0.019087100 0.094428500 C35 C 0.342495990 0.607894850 0.032551160 C36 C 0.405556940 0.603556070 0.041993180 C37 C 0.412520990 0.422231350 0.068222950 H1 H 0.282137040 0.136837900 0.089710700 H2 H 0.072204210 0.315142730 0.035475900 H3 H 0.352394700 0.269383300 0.081097580 H4 H 0.224704040 0.602885900 0.016730940 H5 H -0.029463800 0.648261730 -0.079285080 H6 H 0.097198780 0.362379160 -0.085103170 H7 H 0.042619400 0.699655300 0.031894720 H8 H 0.253699620 0.473978460 0.156262670 H9 H -0.121397960 0.639730950 -0.190638280 H10 H 0.004110980 0.357964720 -0.195597740 H11 H 0.291194520 0.562632930 0.247238080 H12 H 0.083395200 0.785714760 0.125283270 H13 H 0.167391270 0.797154620 0.228950100 H14 H -0.161905680 0.562419310 -0.279040450 H15 H 0.481595480 0.500087780 0.067050570 H16 H 0.442650210 0.352648690 0.082134670 H17 H 0.316156270 0.680853290 0.018693740 H18 H 0.160590290 -0.105533590 0.106413290 H19 H 0.243017800 -0.023985220 0.106617070 H20 H 0.036329870 0.152907600 0.053026620 N1 N -0.116760930 0.536518140 -0.240463470 N2 N 0.174395530 0.744073590 0.208677100 N3 N 0.153121750 -0.030939310 0.094982460 N4 N 0.436944980 0.504526910 0.060186470 O1 O 0.274006220 0.702215940 0.301957340 O2 O -0.115041310 0.424860270 -0.298169420 O3 O 0.054760140 -0.044160310 0.083036100 O4 O 0.433994690 0.671309500 0.036538560 #END data_SH1_01421 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9349 _cell_length_b 8.8541 _cell_length_c 54.5726 _cell_angle_alpha 90.0 _cell_angle_beta 44.6165 _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 0.897448360 0.664256480 0.362685780 C2 C 0.906320480 0.542194210 0.381199030 C3 C 1.010147670 0.590248630 0.384678040 C4 C 1.035089580 0.498022060 0.400491880 C5 C 0.958112380 0.354299370 0.413509770 C6 C 0.853445590 0.305177420 0.410102840 C7 C 0.831110530 0.406523370 0.393239390 C8 C 1.007293160 0.787128400 0.355965070 C9 C 1.071968380 0.740234010 0.369228570 C10 C 1.173287470 0.833325050 0.365954760 C11 C 1.214660640 0.976794680 0.349394600 C12 C 1.150031130 1.024750930 0.335981840 C13 C 1.043827630 0.922526480 0.340078480 C14 C 0.948992190 0.607767690 0.329301660 C15 C 0.821698760 0.628859710 0.331598800 C16 C 0.842470520 0.585968170 0.304533730 C17 C 0.990351480 0.520396630 0.274065010 C18 C 1.119007960 0.498829880 0.271567120 C19 C 1.091110520 0.545888860 0.300793860 C20 C 0.727157510 0.719909000 0.384284750 C21 C 0.685859310 0.697522670 0.365267380 C22 C 0.538787510 0.739464100 0.379802530 C23 C 0.426555350 0.805331840 0.413803100 C24 C 0.467281790 0.828212890 0.433098690 C25 C 0.623761510 0.782125730 0.416627670 C26 C 0.357694950 0.892085750 0.466013260 C27 C 0.201427090 0.938638160 0.482828390 C28 C 0.276061060 0.849826120 0.429768000 C29 C 1.261759300 0.435227320 0.241940020 C30 C 1.291721070 0.387696960 0.212598220 C31 C 1.017897950 0.474976810 0.245902590 C32 C 0.779493370 0.165756790 0.422797470 C33 C 0.800271650 0.063377490 0.439651180 C34 C 0.979081110 0.256438150 0.429731660 C35 C 1.190859740 1.163934450 0.319990350 C36 C 1.296346850 1.267170860 0.315674180 C37 C 1.316619610 1.075488130 0.345375700 H1 H 1.112510050 0.531469900 0.403429780 H2 H 0.753459390 0.371790750 0.390468150 H3 H 1.223482600 0.800760040 0.375696690 H4 H 0.994477690 0.956377840 0.330234020 H5 H 0.748732410 0.600585370 0.305612100 H6 H 1.185696770 0.530668640 0.299397500 H7 H 0.504841260 0.723858900 0.366061440 H8 H 0.656232700 0.798338120 0.430626090 H9 H 0.928765120 0.486815680 0.245524020 H10 H 1.358280450 0.418689550 0.239815850 H11 H 0.386805100 0.909607740 0.480596720 H12 H 0.235693780 0.836985730 0.417302840 H13 H 0.062889040 0.943720050 0.473277560 H14 H 1.177328910 0.380666230 0.197062710 H15 H 1.428258800 1.281341490 0.326856210 H16 H 1.370244360 1.049002210 0.354577800 H17 H 1.143422710 1.200711340 0.309917470 H18 H 0.921209040 0.050931070 0.453576380 H19 H 1.054901540 0.283811930 0.433386680 H20 H 0.701359220 0.128113830 0.420396430 N1 N 1.158192950 0.413621180 0.217567810 N2 N 0.172869530 0.911475060 0.461781160 N3 N 0.905167010 0.121891620 0.441728950 N4 N 1.353463870 1.209773440 0.329692260 O1 O 0.095518930 0.995846180 0.511583950 O2 O 1.412059550 0.330577160 0.185278530 O3 O 0.741591880 -0.061580210 0.451794900 O4 O 1.340605490 1.392010070 0.302092500 #END data_SH1_01422 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.2581 _cell_length_b 13.344 _cell_length_c 35.4351 _cell_angle_alpha 90.0 _cell_angle_beta 136.7558 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001285230 0.249769230 0.081179440 C2 C -0.014053830 0.342102540 0.097470440 C3 C -0.085739390 0.384420550 0.049604670 C4 C -0.110528050 0.467548070 0.054871380 C5 C -0.065251620 0.512168590 0.107825740 C6 C 0.006958690 0.469989030 0.156187020 C7 C 0.030512140 0.382368010 0.148437250 C8 C -0.069291330 0.243887150 0.018904240 C9 C -0.119565440 0.324276330 0.001496540 C10 C -0.186148400 0.333089300 -0.052676260 C11 C -0.205641760 0.262538250 -0.091834060 C12 C -0.155321920 0.181435130 -0.074615260 C13 C -0.085854500 0.175455550 -0.017077240 C14 C 0.072702960 0.258681070 0.096332380 C15 C 0.122663080 0.177139100 0.132034380 C16 C 0.189886540 0.170628450 0.150563540 C17 C 0.210350490 0.244706960 0.134449810 C18 C 0.160349690 0.326985670 0.098523470 C19 C 0.090186300 0.330450220 0.080142070 C20 C 0.015787120 0.154412440 0.112022960 C21 C 0.087812790 0.113293660 0.141643990 C22 C 0.111978980 0.027897840 0.172048930 C23 C 0.065723710 -0.020260420 0.174346670 C24 C -0.006835240 0.020689030 0.144640580 C25 C -0.029712700 0.110788580 0.113202880 C26 C -0.051190560 -0.026534780 0.147149110 C27 C -0.029374980 -0.116233470 0.178213250 C28 C 0.087379840 -0.106815180 0.204471980 C29 C 0.180708190 0.398328550 0.083162050 C30 C 0.250285030 0.396135670 0.101038920 C31 C 0.277658970 0.241794670 0.151960050 C32 C 0.050372100 0.513793620 0.207281170 C33 C 0.027877300 0.600996080 0.215800690 C34 C -0.087557780 0.596335730 0.115541080 C35 C -0.174744690 0.113505310 -0.112872830 C36 C -0.243615680 0.118245940 -0.170296760 C37 C -0.272278000 0.267880240 -0.147158790 H1 H -0.164154310 0.500779190 0.019565030 H2 H 0.084201180 0.349877550 0.184037840 H3 H -0.224889310 0.392788370 -0.066805840 H4 H -0.047627860 0.115469160 -0.003481020 H5 H 0.228411040 0.110130280 0.177415890 H6 H 0.052187930 0.391274340 0.053331690 H7 H 0.165842480 -0.004497660 0.194671160 H8 H -0.083654820 0.142399790 0.090778580 H9 H 0.318251600 0.183218980 0.178770680 H10 H 0.143899710 0.459864360 0.056434690 H11 H -0.105288270 0.003323730 0.125194390 H12 H 0.140491120 -0.142455820 0.227839880 H13 H 0.059048320 -0.213895820 0.228080390 H14 H 0.344877570 0.309776650 0.149175570 H15 H -0.338098910 0.204966690 -0.223532860 H16 H -0.313043750 0.325809540 -0.163591600 H17 H -0.137694770 0.052867020 -0.100489200 H18 H -0.060604800 0.698390290 0.171102440 H19 H -0.140470450 0.632666060 0.081833570 H20 H 0.104202150 0.482993300 0.243539310 N1 N 0.295458370 0.312492970 0.136149890 N2 N 0.042734940 -0.150524630 0.205904650 N3 N -0.043822210 0.636744730 0.165831740 N4 N -0.289174380 0.200474940 -0.183086510 O1 O -0.063614400 -0.164136410 0.183426050 O2 O 0.274078060 0.454555580 0.090237730 O3 O 0.061274230 0.645833190 0.258656810 O4 O -0.266557200 0.062909010 -0.207559050 #END data_SH1_01423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 26.9688 _cell_length_b 13.2013 _cell_length_c 11.7653 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.459518760 0.966875200 0.701993760 C2 C 0.462424680 0.957560800 0.831761670 C3 C 0.436351870 1.040508370 0.885117120 C4 C 0.434316300 1.046941700 1.000901120 C5 C 0.458057210 0.971386680 1.068583640 C6 C 0.484365610 0.887681330 1.015478220 C7 C 0.485417480 0.884362320 0.893200370 C8 C 0.429005720 1.063993860 0.686952060 C9 C 0.415885500 1.105677280 0.796445730 C10 C 0.388561310 1.192627530 0.802670190 C11 C 0.373109580 1.241844190 0.700565830 C12 C 0.386176670 1.200332290 0.590060990 C13 C 0.415014610 1.108583200 0.588126690 C14 C 0.510537030 0.971759630 0.644665820 C15 C 0.515711640 0.890489800 0.563274090 C16 C 0.558551890 0.880701300 0.502313110 C17 C 0.598036550 0.951111110 0.519528200 C18 C 0.593092210 1.033101460 0.601295930 C19 C 0.547218190 1.040092590 0.663364950 C20 C 0.436107150 0.874164420 0.644615550 C21 C 0.470136350 0.830726470 0.563246150 C22 C 0.456666290 0.747092310 0.502251460 C23 C 0.408891570 0.703054730 0.519428550 C24 C 0.374446240 0.746359840 0.601175620 C25 C 0.390419110 0.834480140 0.663261650 C26 C 0.328268360 0.703109890 0.617166740 C27 C 0.311720580 0.615422400 0.556190740 C28 C 0.393329900 0.618409320 0.460068330 C29 C 0.631556660 1.100885690 0.617308970 C30 C 0.677477380 1.095142340 0.556350480 C31 C 0.642189230 0.944813240 0.460169380 C32 C 0.507236130 0.814917110 1.081815610 C33 C 0.506591490 0.816950220 1.203594320 C34 C 0.457182690 0.974148610 1.186068840 C35 C 0.371020040 1.248591930 0.491695810 C36 C 0.342309330 1.339942530 0.491923270 C37 C 0.345409330 1.329995260 0.701851740 H1 H 0.414972480 1.108482580 1.043051020 H2 H 0.504861550 0.822486410 0.852116080 H3 H 0.378221440 1.225476970 0.883851740 H4 H 0.425107910 1.076524470 0.506485470 H5 H 0.563368060 0.820323310 0.440675050 H6 H 0.542866410 1.100747490 0.724710630 H7 H 0.481542600 0.713020400 0.440626420 H8 H 0.365220190 0.867814130 0.724574720 H9 H 0.649063290 0.886192210 0.397646960 H10 H 0.628254090 1.162183220 0.677951280 H11 H 0.302352900 0.734746190 0.677800260 H12 H 0.416571680 0.581236890 0.397571220 H13 H 0.337090340 0.516553260 0.434117840 H14 H 0.710927160 1.006915720 0.434237600 H15 H 0.311100490 1.439228390 0.606212800 H16 H 0.334033550 1.366165100 0.780316280 H17 H 0.380547300 1.218327800 0.409020140 H18 H 0.479013190 0.904669270 1.333622690 H19 H 0.438456800 1.033718240 1.232691850 H20 H 0.526912810 0.752305180 1.043144100 N1 N 0.678711980 1.012106030 0.478085600 N2 N 0.348179090 0.578563070 0.477963470 N3 N 0.479842710 0.902047630 1.247615230 N4 N 0.331376700 1.374675090 0.604472120 O1 O 0.272093080 0.570985320 0.563152800 O2 O 0.713748290 1.150251460 0.563347230 O3 O 0.525319560 0.757351190 1.270459090 O4 O 0.326946560 1.388868290 0.411112710 #END data_SH1_01424 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.4304 _cell_length_b 15.1562 _cell_length_c 20.3212 _cell_angle_alpha 90.0 _cell_angle_beta 126.8358 _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 0.178992830 0.507537760 0.573136150 C2 C 0.157809160 0.412046550 0.550167480 C3 C 0.111820090 0.397699310 0.556052030 C4 C 0.086589950 0.316728460 0.538168240 C5 C 0.105923290 0.246618310 0.513712990 C6 C 0.152186800 0.260570800 0.507650580 C7 C 0.177332970 0.347084740 0.527144350 C8 C 0.140192020 0.546179420 0.592764800 C9 C 0.101029900 0.479834720 0.582130430 C10 C 0.062467110 0.500348140 0.596465100 C11 C 0.061136890 0.587511480 0.621932880 C12 C 0.100422170 0.654628250 0.632764390 C13 C 0.140220640 0.629664070 0.616884730 C14 C 0.242304850 0.514556620 0.644933680 C15 C 0.271963970 0.563161220 0.620098150 C16 C 0.329071690 0.577179170 0.674928110 C17 C 0.359135580 0.543586920 0.756667510 C18 C 0.329565830 0.494612660 0.782103240 C19 C 0.269402600 0.481634100 0.722016480 C20 C 0.175663240 0.557352740 0.504662800 C21 C 0.231157440 0.589364080 0.534204490 C22 C 0.237847250 0.635755850 0.482905890 C23 C 0.189781560 0.652319270 0.400176290 C24 C 0.133798160 0.620308010 0.370013090 C25 C 0.129011550 0.571788580 0.426505450 C26 C 0.087529500 0.636703860 0.289776470 C27 C 0.091461490 0.684849070 0.232664560 C28 C 0.194099700 0.698874140 0.345610100 C29 C 0.359084400 0.462369210 0.861415880 C30 C 0.418949550 0.474616080 0.922054460 C31 C 0.416922150 0.555838330 0.814671700 C32 C 0.170588810 0.192219780 0.483916730 C33 C 0.146095110 0.105691590 0.464281470 C34 C 0.081948150 0.163371380 0.494910120 C35 C 0.098772200 0.738845740 0.657442810 C36 C 0.059477980 0.764915160 0.673534570 C37 C 0.023017180 0.611901660 0.637291710 H1 H 0.051972560 0.304249410 0.542113570 H2 H 0.211882500 0.358708660 0.522959060 H3 H 0.032594740 0.451717470 0.588922460 H4 H 0.169844420 0.678849330 0.624644700 H5 H 0.352337170 0.613471240 0.657806660 H6 H 0.246644530 0.445259320 0.739880380 H7 H 0.279073650 0.660514200 0.503591310 H8 H 0.087589800 0.547414990 0.405091730 H9 H 0.442300760 0.591509710 0.801061320 H10 H 0.337479240 0.425839480 0.880973510 H11 H 0.045677450 0.613170800 0.266711040 H12 H 0.234131950 0.725123110 0.362836750 H13 H 0.151720510 0.747625730 0.228566090 H14 H 0.486446920 0.532782950 0.933217070 H15 H -0.005347990 0.711670400 0.672301460 H16 H -0.007747070 0.566162950 0.630790260 H17 H 0.127823410 0.789287690 0.665687060 H18 H 0.083182080 0.037869610 0.458417230 H19 H 0.047308660 0.147127470 0.497771330 H20 H 0.204988020 0.201905480 0.479206980 N1 N 0.444117250 0.523504020 0.891131180 N2 N 0.148165640 0.713473140 0.268116750 N3 N 0.100992100 0.098639470 0.472077320 N4 N 0.022713080 0.694386870 0.661175030 O1 O 0.053835620 0.703202740 0.160932220 O2 O 0.449280710 0.449343030 0.993377140 O3 O 0.158733340 0.040746990 0.442779980 O4 O 0.054141060 0.836763860 0.695453110 #END data_SH1_01425 loop_ _symmetry_equiv_pos_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 19.2284 _cell_length_b 12.8997 _cell_length_c 13.2345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.984680250 0.119326810 0.064467450 C2 C 0.952719250 0.172591490 -0.028150720 C3 C 0.898908250 0.108281390 -0.071472880 C4 C 0.863487000 0.141159210 -0.155005280 C5 C 0.879963800 0.239176940 -0.199051770 C6 C 0.934056880 0.304324330 -0.155861010 C7 C 0.969828780 0.266149200 -0.067847880 C8 C 0.943376380 0.017741360 0.069400820 C9 C 0.893183970 0.013464620 -0.011735090 C10 C 0.850689030 -0.070806820 -0.021455090 C11 C 0.856201310 -0.154331410 0.048891910 C12 C 0.906597130 -0.150567900 0.130742970 C13 C 0.950148240 -0.060073000 0.137666060 C14 C 1.063415560 0.102759760 0.055382310 C15 C 1.099091870 0.152897590 0.138106340 C16 C 1.169905620 0.147794380 0.144675220 C17 C 1.208277820 0.092745210 0.069485040 C18 C 1.172723380 0.042086280 -0.013986730 C19 C 1.098072120 0.049768890 -0.017462470 C20 C 0.979205400 0.184242290 0.161231290 C21 C 1.047527350 0.202795490 0.202919490 C22 C 1.054631010 0.259348770 0.289569260 C23 C 0.994274280 0.299862490 0.338468880 C24 C 0.925342710 0.281502020 0.296952790 C25 C 0.920669450 0.221437520 0.205528560 C26 C 0.867229300 0.321102290 0.344903170 C27 C 0.870846450 0.381048730 0.435921290 C28 C 0.998415200 0.357620410 0.426296480 C29 C 1.210380530 -0.011033570 -0.086400690 C30 C 1.284678940 -0.019514610 -0.084215080 C31 C 1.279986790 0.085071960 0.072401820 C32 C 0.949610090 0.399114200 -0.199116190 C33 C 0.914584410 0.438397980 -0.286696160 C34 C 0.845796510 0.276280280 -0.283591290 C35 C 0.911504990 -0.231874310 0.198467620 C36 C 0.868620590 -0.322551930 0.192792570 C37 C 0.814526640 -0.241470650 0.042645080 H1 H 0.822846290 0.094315670 -0.188988920 H2 H 1.010322200 0.313686290 -0.034604570 H3 H 0.812562280 -0.075909430 -0.081727670 H4 H 0.988035340 -0.055911570 0.198219210 H5 H 1.197939600 0.184789640 0.206049620 H6 H 1.070672010 0.012480460 -0.079167850 H7 H 1.105361040 0.274380570 0.322415040 H8 H 0.869686840 0.206951470 0.173478590 H9 H 1.310672250 0.120405660 0.131823900 H10 H 1.184423190 -0.049014980 -0.148829220 H11 H 0.815686690 0.307888470 0.314632180 H12 H 1.047616210 0.375052980 0.462436110 H13 H 0.944285900 0.437029800 0.534983480 H14 H 1.367269050 0.027560220 0.003371790 H15 H 0.790104340 -0.382426510 0.104722170 H16 H 0.775612970 -0.250792420 -0.015883760 H17 H 0.948837730 -0.229846930 0.259657380 H18 H 0.837081470 0.395352290 -0.385367890 H19 H 0.804826530 0.232912070 -0.320667070 H20 H 0.989775170 0.448201050 -0.167562560 N1 N 1.314749790 0.032777560 0.000643490 N2 N 0.940766640 0.394793380 0.470680510 N3 N 0.862376490 0.368785960 -0.323443590 N4 N 0.820835480 -0.318886470 0.109878920 O1 O 0.823454150 0.419674520 0.484555130 O2 O 1.323160890 -0.064008690 -0.143515850 O3 O 0.923813010 0.520286740 -0.331119940 O4 O 0.868309550 -0.398565520 0.247866070 #END data_SH1_01426 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0542 _cell_length_b 8.7554 _cell_length_c 50.1621 _cell_angle_alpha 90.0 _cell_angle_beta 99.032 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305623890 1.073222400 0.855244320 C2 C 0.305142640 1.018866490 0.884271560 C3 C 0.357758990 1.040062830 0.900327250 C4 C 0.366301600 0.998949960 0.926925910 C5 C 0.323019780 0.935093680 0.938706640 C6 C 0.269953020 0.913428390 0.922672150 C7 C 0.263048210 0.958607760 0.894747640 C8 C 0.364130220 1.127711160 0.856440080 C9 C 0.393878150 1.106721410 0.883285650 C10 C 0.447046880 1.147974040 0.888828420 C11 C 0.472920250 1.211770800 0.867978750 C12 C 0.443236100 1.233232050 0.840911610 C13 C 0.387316110 1.187910310 0.836114170 C14 C 0.289482790 0.948291040 0.834080990 C15 C 0.243290040 0.996577920 0.814986310 C16 C 0.222167990 0.902021680 0.794339990 C17 C 0.245983610 0.755660690 0.791770970 C18 C 0.292483680 0.706293370 0.810912430 C19 C 0.313200130 0.810141340 0.832301280 C20 C 0.263729640 1.198023150 0.846189320 C21 C 0.227519150 1.149495390 0.822401210 C22 C 0.186908780 1.243877350 0.810916530 C23 C 0.180517930 1.390298410 0.822547780 C24 C 0.216809220 1.439916080 0.846488350 C25 C 0.258940940 1.336247680 0.857810160 C26 C 0.210259910 1.581945390 0.857593720 C27 C 0.168576470 1.686652860 0.846614460 C28 C 0.140128700 1.490393890 0.811770310 C29 C 0.315244090 0.564319790 0.808239940 C30 C 0.295190940 0.459425280 0.787092560 C31 C 0.226278650 0.655394730 0.771270120 C32 C 0.228313930 0.851469550 0.934278930 C33 C 0.234415160 0.805827260 0.962028540 C34 C 0.329393450 0.891465350 0.965516070 C35 C 0.468678080 1.295131320 0.820866440 C36 C 0.524286750 1.340901630 0.825257060 C37 C 0.526622240 1.255515410 0.872456970 H1 H 0.405441280 1.013692500 0.939420230 H2 H 0.223748760 0.943302900 0.882480190 H3 H 0.470286500 1.133390870 0.908824980 H4 H 0.364538800 1.203061090 0.816050500 H5 H 0.187492090 0.935581990 0.779733450 H6 H 0.347856350 0.775264930 0.846766670 H7 H 0.159175030 1.210129780 0.793046450 H8 H 0.286390640 1.371320420 0.875662740 H9 H 0.191801170 0.682758120 0.756130140 H10 H 0.349862810 0.526479680 0.822376680 H11 H 0.237049440 1.619979160 0.875410640 H12 H 0.111308330 1.462838990 0.793970880 H13 H 0.105353220 1.700023560 0.815108770 H14 H 0.234785830 0.445684100 0.754261950 H15 H 0.589280340 1.346946080 0.855925160 H16 H 0.551771850 1.243618700 0.891993060 H17 H 0.446952360 1.311585240 0.800653420 H18 H 0.292998660 0.800046060 0.995721800 H19 H 0.367512460 0.903508330 0.978932720 H20 H 0.188662420 0.834866750 0.922524170 N1 N 0.249487020 0.518402230 0.769340610 N2 N 0.135055750 1.627442810 0.823135420 N3 N 0.287967410 0.831681690 0.976066800 N4 N 0.549925120 1.315242940 0.852465730 O1 O 0.158966470 1.813991230 0.854628460 O2 O 0.311854440 0.332100650 0.782755470 O3 O 0.200811500 0.750288590 0.974381130 O4 O 0.550834000 1.396397290 0.809229120 #END data_SH1_01427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 32.5288 _cell_length_b 8.3918 _cell_length_c 12.4089 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138709690 0.284305910 0.706800690 C2 C 0.115052650 0.405293100 0.637981150 C3 C 0.072548970 0.357720010 0.627596580 C4 C 0.045874560 0.449132860 0.569228560 C5 C 0.060244330 0.591516380 0.518724530 C6 C 0.102980610 0.640153230 0.528828000 C7 C 0.129835460 0.539718280 0.591196960 C8 C 0.105177570 0.162576390 0.734597890 C9 C 0.066501380 0.209102290 0.686764040 C10 C 0.032355090 0.116892740 0.701504370 C11 C 0.035145860 -0.025277700 0.764304240 C12 C 0.073969320 -0.072857520 0.812693740 C13 C 0.109033100 0.028385930 0.794740220 C14 C 0.175629240 0.210745320 0.648194940 C15 C 0.212993690 0.240018760 0.707956240 C16 C 0.249702990 0.184503840 0.669898170 C17 C 0.250880600 0.097635090 0.571000730 C18 C 0.213397860 0.067706590 0.510419220 C19 C 0.175520550 0.128735880 0.553968410 C20 C 0.158979680 0.358653370 0.806426420 C21 C 0.202798890 0.330593100 0.804844980 C22 C 0.226913030 0.386994200 0.886498630 C23 C 0.208573280 0.473582960 0.973105930 C24 C 0.164492000 0.502281640 0.975242200 C25 C 0.140447450 0.440345780 0.887312140 C26 C 0.147042290 0.586301310 1.059493960 C27 C 0.170467470 0.648858060 1.147685630 C28 C 0.231500210 0.533393000 1.057796530 C29 C 0.214879090 -0.016565530 0.414731220 C30 C 0.252276080 -0.078208960 0.370122190 C31 C 0.287163040 0.038687620 0.528748200 C32 C 0.116581170 0.778258800 0.479582690 C33 C 0.090318130 0.879709500 0.417200420 C34 C 0.034604320 0.688492950 0.458708690 C35 C 0.076335980 -0.210767660 0.873377000 C36 C 0.041781040 -0.313018800 0.892125220 C37 C 0.001580450 -0.123040940 0.781837500 H1 H 0.013803390 0.416021190 0.560201020 H2 H 0.161807560 0.574115180 0.599614240 H3 H 0.002944530 0.149208340 0.666442490 H4 H 0.138242190 -0.005208670 0.830199170 H5 H 0.278201980 0.204899820 0.713250860 H6 H 0.147258980 0.107578310 0.509887930 H7 H 0.259898940 0.367522900 0.887204660 H8 H 0.107523200 0.460582030 0.887555680 H9 H 0.316512710 0.055403830 0.568490540 H10 H 0.187159210 -0.039501270 0.369022980 H11 H 0.114264930 0.608320530 1.061858820 H12 H 0.264511180 0.517611750 1.062739540 H13 H 0.230463780 0.657844910 1.199910510 H14 H 0.314078980 -0.085376560 0.405177470 H15 H -0.019650340 -0.327011580 0.853687650 H16 H -0.028511710 -0.096766090 0.748849710 H17 H 0.105082690 -0.247255190 0.909743560 H18 H 0.029958960 0.892096060 0.368264380 H19 H 0.002340590 0.661402650 0.446969630 H20 H 0.148326880 0.815535790 0.486601340 N1 N 0.287364000 -0.042644400 0.435534250 N2 N 0.213434040 0.614449240 1.138210840 N3 N 0.048956220 0.821774640 0.412074960 N4 N 0.005092500 -0.256096620 0.841274990 O1 O 0.158502170 0.724255270 1.225866420 O2 O 0.257286790 -0.153683570 0.286949780 O3 O 0.098832770 1.003501980 0.370409990 O4 O 0.040222980 -0.436724440 0.943886180 #END data_SH1_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 _cell_length_a 13.2329 _cell_length_b 18.7062 _cell_length_c 41.055 _cell_angle_alpha 90.0 _cell_angle_beta 36.8327 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169462910 0.982168700 0.576654840 C2 C 0.103229880 0.937068620 0.565289570 C3 C 0.192948870 0.954536100 0.512569520 C4 C 0.153709340 0.920416670 0.494269600 C5 C 0.023851240 0.867561160 0.527495030 C6 C -0.066984560 0.849698590 0.580600600 C7 C -0.020841910 0.887170950 0.597997440 C8 C 0.306568460 1.027251430 0.524798540 C9 C 0.317467530 1.009754550 0.487773890 C10 C 0.432081220 1.043858740 0.438837360 C11 C 0.540657730 1.096725710 0.424584480 C12 C 0.530406200 1.114615360 0.461643440 C13 C 0.407529590 1.077159590 0.512696620 C14 C 0.032313500 1.027239510 0.628514870 C15 C 0.021385760 1.009749390 0.665547080 C16 C -0.093279190 1.043842610 0.714489440 C17 C -0.201852480 1.096703270 0.728735220 C18 C -0.191564770 1.114588750 0.691667050 C19 C -0.068659580 1.077133830 0.640612940 C20 C 0.235725280 0.937096230 0.588019420 C21 C 0.145937580 0.954549620 0.640751230 C22 C 0.185159850 0.920437750 0.659058550 C23 C 0.315041480 0.867593750 0.625834050 C24 C 0.405952930 0.849748900 0.572715860 C25 C 0.359856500 0.887224400 0.555305260 C26 C 0.531509800 0.798479960 0.540865140 C27 C 0.579128480 0.760624060 0.557500100 C28 C 0.359902060 0.831404550 0.642326080 C29 C -0.297298390 1.165869810 0.705859600 C30 C -0.420380150 1.203697050 0.756476300 C31 C -0.320154520 1.132874470 0.777708350 C32 C -0.192545190 0.798431610 0.612457770 C33 C -0.240224230 0.760585680 0.595839240 C34 C -0.021064510 0.831381230 0.511018220 C35 C 0.636162190 1.165894650 0.447439810 C36 C 0.759202270 1.203728220 0.396826160 C37 C 0.658931140 1.132897700 0.375612300 H1 H 0.219211340 0.932561770 0.454829370 H2 H -0.087220780 0.874545940 0.637483130 H3 H 0.442786350 1.031692300 0.410308670 H4 H 0.398074470 1.089801080 0.540847670 H5 H -0.104010280 1.031679360 0.743024760 H6 H -0.059191420 1.089765410 0.612457490 H7 H 0.119606820 0.932571230 0.698507500 H8 H 0.426311260 0.874621800 0.515805780 H9 H -0.336468850 1.122954510 0.807731120 H10 H -0.290659970 1.179582730 0.678563240 H11 H 0.599941450 0.784798120 0.501267630 H12 H 0.298845330 0.841295720 0.681255940 H13 H 0.514596470 0.755683590 0.622642280 H14 H -0.506958990 1.208583760 0.826007480 H15 H 0.845710210 1.208617120 0.327308450 H16 H 0.675212800 1.122975820 0.345597410 H17 H 0.629560940 1.179608470 0.474726860 H18 H -0.175810810 0.755672710 0.530720580 H19 H 0.039932870 0.841286570 0.472099230 H20 H -0.260919540 0.784735280 0.652045320 N1 N -0.420658790 1.182356570 0.790045420 N2 N 0.482576160 0.781933870 0.610234610 N3 N -0.143740320 0.781910510 0.543115610 N4 N 0.759457090 1.182377950 0.363264640 O1 O 0.687139040 0.714649710 0.533011750 O2 O -0.519779090 1.249664120 0.773277620 O3 O -0.348242430 0.714611790 0.620334950 O4 O 0.858575240 1.249708670 0.380023990 #END data_SH1_01429 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 30.5175 _cell_length_b 30.5175 _cell_length_c 20.1953 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086481950 0.121866290 0.869826460 C2 C 0.072867200 0.079017110 0.835890920 C3 C 0.082090250 0.081137050 0.765791490 C4 C 0.072456970 0.046259230 0.725975150 C5 C 0.053272680 0.007831000 0.754022130 C6 C 0.043899100 0.005460040 0.824533820 C7 C 0.054671150 0.043084050 0.864332360 C8 C 0.104461410 0.148677590 0.811621720 C9 C 0.101439120 0.123791270 0.750931200 C10 C 0.115713860 0.141614680 0.692755460 C11 C 0.133582930 0.184856730 0.692353230 C12 C 0.136727720 0.210099470 0.753244410 C13 C 0.121230410 0.189838450 0.813206640 C14 C 0.048658270 0.144567050 0.906209820 C15 C 0.059370180 0.150234040 0.975369190 C16 C 0.030079350 0.169862410 1.017037090 C17 C -0.011048410 0.184690800 0.991846480 C18 C -0.022054300 0.179100940 0.922295430 C19 C 0.009930210 0.158220750 0.880466280 C20 C 0.119941480 0.115191560 0.925588410 C21 C 0.103018710 0.132244960 0.987236030 C22 C 0.127658070 0.129645430 1.043568460 C23 C 0.170101410 0.110020910 1.041105600 C24 C 0.187349620 0.092787410 0.979236910 C25 C 0.160101150 0.096332590 0.921295770 C26 C 0.228494150 0.073840490 0.977397930 C27 C 0.256080810 0.070015340 1.034534430 C28 C 0.196432590 0.106513460 1.096585390 C29 C -0.061974840 0.193583120 0.898404990 C30 C -0.094216470 0.214428620 0.939267680 C31 C -0.041907860 0.204775150 1.031766300 C32 C 0.025310780 -0.031910780 0.851191970 C33 C 0.014362790 -0.069670380 0.812380430 C34 C 0.042848290 -0.028415330 0.716060560 C35 C 0.154091090 0.251949890 0.752307790 C36 C 0.169677040 0.272656130 0.693129740 C37 C 0.148519970 0.204503370 0.634921570 H1 H 0.079061650 0.047027290 0.673177250 H2 H 0.047914580 0.041904980 0.917016840 H3 H 0.113806150 0.123605410 0.646499420 H4 H 0.123314220 0.208171940 0.859093390 H5 H 0.037332880 0.174506170 1.069182730 H6 H 0.002289680 0.153769470 0.828461200 H7 H 0.115699360 0.142207180 1.090490120 H8 H 0.172426800 0.083662960 0.874716600 H9 H -0.036456260 0.210274740 1.084134730 H10 H -0.070487330 0.189584420 0.846721890 H11 H 0.241638910 0.060912460 0.931605680 H12 H 0.186208350 0.118465140 1.144694820 H13 H 0.255289780 0.085451220 1.133715300 H14 H -0.102746090 0.233079610 1.036334210 H15 H 0.176038160 0.259367270 0.593697640 H16 H 0.147425240 0.188102620 0.587356790 H17 H 0.156579190 0.271016100 0.797351020 H18 H 0.017291320 -0.090530250 0.715584850 H19 H 0.048702460 -0.029499680 0.663160300 H20 H 0.018203510 -0.034014440 0.903610370 N1 N -0.080334840 0.218404760 1.006734650 N2 N 0.236227310 0.087886620 1.092831350 N3 N 0.024819560 -0.064131740 0.743763790 N4 N 0.165181200 0.245230150 0.635997370 O1 O 0.292691070 0.054055060 1.038816880 O2 O -0.130296660 0.228434940 0.923781200 O3 O -0.002021250 -0.104212650 0.830355760 O4 O 0.185522610 0.309148550 0.686358690 #END data_SH1_01430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5796 _cell_length_b 14.948 _cell_length_c 25.6963 _cell_angle_alpha 90.0 _cell_angle_beta 94.5424 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106236420 0.696690630 0.904980190 C2 C 0.172744560 0.605053940 0.921930530 C3 C 0.162963950 0.592453610 0.977324520 C4 C 0.216010010 0.514954130 1.000674270 C5 C 0.280974370 0.446733120 0.970059890 C6 C 0.291192710 0.458942200 0.914286620 C7 C 0.233668180 0.541790510 0.891568640 C8 C 0.057443360 0.735066560 0.956607870 C9 C 0.092351750 0.672061990 0.998558080 C10 C 0.058147100 0.692922280 1.048142090 C11 C -0.012112590 0.777127890 1.058181130 C12 C -0.047579870 0.840875310 1.016153840 C13 C -0.009236840 0.815689970 0.964621790 C14 C 0.223868690 0.755792260 0.878980540 C15 C 0.162286560 0.780960050 0.827082660 C16 C 0.248582530 0.833833870 0.796885160 C17 C 0.399524990 0.863953080 0.816904650 C18 C 0.462260800 0.838895710 0.869104130 C19 C 0.366723800 0.783084160 0.899340120 C20 C -0.029112510 0.690827010 0.862395620 C21 C 0.007379660 0.741176940 0.816926290 C22 C -0.097720830 0.744894190 0.774177900 C23 C -0.243369310 0.698823940 0.774744070 C24 C -0.280906530 0.648016460 0.820368760 C25 C -0.166227740 0.646217500 0.864396400 C26 C -0.422292110 0.603632350 0.820507260 C27 C -0.537851490 0.604641990 0.777068740 C28 C -0.354005240 0.700285190 0.732578760 C29 C 0.608572480 0.868433980 0.888118520 C30 C 0.705341620 0.923998620 0.858610150 C31 C 0.491856320 0.917581110 0.788059910 C32 C 0.354332740 0.392451860 0.884997740 C33 C 0.412175570 0.309575180 0.906911830 C34 C 0.336432360 0.367009330 0.991648460 C35 C -0.115642670 0.922239690 1.026298830 C36 C -0.154632720 0.948480360 1.077316560 C37 C -0.049209070 0.801720310 1.107592170 H1 H 0.209990790 0.503848360 1.042209840 H2 H 0.240330540 0.552067380 0.850029720 H3 H 0.083193810 0.646770400 1.080330490 H4 H -0.034838210 0.862386050 0.932795510 H5 H 0.204992260 0.853673630 0.757778690 H6 H 0.411600860 0.763717860 0.938352460 H7 H -0.073127420 0.782244560 0.739542370 H8 H -0.192210790 0.608673550 0.898766810 H9 H 0.454406710 0.939448510 0.748842160 H10 H 0.656343850 0.850173520 0.926918460 H11 H -0.451381730 0.565625920 0.854264950 H12 H -0.335821490 0.736423840 0.697004650 H13 H -0.570399420 0.657739620 0.703122550 H14 H 0.700256750 0.984199010 0.786477850 H15 H -0.142023370 0.898839000 1.152224980 H16 H -0.026872350 0.758392700 1.141167220 H17 H -0.142516690 0.970162590 0.995298270 H18 H 0.437312440 0.245803030 0.978052350 H19 H 0.333409540 0.352267680 1.032847730 H20 H 0.362477300 0.400862880 0.843459280 N1 N 0.633418170 0.944939100 0.807880370 N2 N -0.490049560 0.656313810 0.734185730 N3 N 0.396972270 0.303993460 0.961913010 N4 N -0.115267400 0.881374420 1.115907980 O1 O -0.665761020 0.568265780 0.772777490 O2 O 0.835408200 0.953890920 0.871239510 O3 O 0.469921700 0.246525920 0.885061580 O4 O -0.214505740 1.018007120 1.090827240 #END data_SH1_01431 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0567 _cell_length_b 8.7135 _cell_length_c 45.6748 _cell_angle_alpha 90.0 _cell_angle_beta 99.67 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344659680 1.160840770 0.091410450 C2 C 0.346592130 1.036786310 0.067790170 C3 C 0.379969370 1.086739060 0.046699210 C4 C 0.387224600 0.993206300 0.023690110 C5 C 0.361676140 0.846252750 0.020639440 C6 C 0.328027520 0.795200260 0.041782300 C7 C 0.321676610 0.898022110 0.065627160 C8 C 0.380494120 1.286954560 0.081554340 C9 C 0.400731660 1.239920990 0.055128530 C10 C 0.433641090 1.335650720 0.042535270 C11 C 0.447851760 1.481993170 0.055627940 C12 C 0.427635670 1.530108490 0.082224720 C13 C 0.393096830 1.425052500 0.094624930 C14 C 0.287065700 1.215334990 0.093126580 C15 C 0.275260190 1.192262090 0.122706370 C16 C 0.225885850 1.233148400 0.129139640 C17 C 0.186171850 1.298632580 0.106506170 C18 C 0.197767890 1.322205230 0.076685020 C19 C 0.250384860 1.277187370 0.071048170 C20 C 0.364487330 1.104244170 0.123170990 C21 C 0.322667400 1.124232070 0.141103380 C22 C 0.331866640 1.081057310 0.170267800 C23 C 0.382919300 1.016249360 0.182858910 C24 C 0.425202060 0.995787910 0.164946730 C25 C 0.413486270 1.043140070 0.134343400 C26 C 0.474499270 0.932888700 0.177359130 C27 C 0.486900190 0.885081690 0.207765150 C28 C 0.394421990 0.970527300 0.212238170 C29 C 0.159020720 1.385725780 0.054928630 C30 C 0.106442310 1.431216370 0.060117270 C31 C 0.135559950 1.342126900 0.111779810 C32 C 0.303463780 0.652667020 0.038622120 C33 C 0.309307630 0.548784540 0.015040950 C34 C 0.367615690 0.746964140 -0.002215150 C35 C 0.441648920 1.672075320 0.094727910 C36 C 0.475964830 1.778156800 0.082706440 C37 C 0.481004920 1.583428640 0.043822530 H1 H 0.412094590 1.028030360 0.007551230 H2 H 0.296730680 0.861878670 0.081606770 H3 H 0.449377110 1.303040770 0.022687720 H4 H 0.377636480 1.458983370 0.114456480 H5 H 0.216011650 1.217004900 0.151179950 H6 H 0.259752360 1.293895490 0.048937090 H7 H 0.301126070 1.094858020 0.184210270 H8 H 0.444538610 1.028765740 0.120648360 H9 H 0.123475850 1.328739200 0.133330990 H10 H 0.167242250 1.403766550 0.032662740 H11 H 0.506242550 0.917160810 0.164221820 H12 H 0.365312410 0.981541450 0.227182050 H13 H 0.450874620 0.876689950 0.245036280 H14 H 0.062011670 1.434979330 0.094126800 H15 H 0.518017970 1.793954980 0.047807040 H16 H 0.497866370 1.557052070 0.024058530 H17 H 0.426821620 1.708996650 0.114522560 H18 H 0.347677910 0.537394060 -0.021354350 H19 H 0.391933510 0.775592190 -0.018951700 H20 H 0.278340580 0.613562180 0.054236090 N1 N 0.098982610 1.403463300 0.090067270 N2 N 0.442800970 0.909878800 0.223495820 N3 N 0.343103610 0.609382560 -0.004544670 N4 N 0.493716040 1.720370780 0.056606590 O1 O 0.528670760 0.828537240 0.221048750 O2 O 0.069263880 1.487998410 0.042762220 O3 O 0.289715160 0.421108030 0.010054350 O4 O 0.490956210 1.905582690 0.091760790 #END data_SH1_01432 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 28.2033 _cell_length_b 8.8234 _cell_length_c 14.5198 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.096755620 0.222900000 0.418083120 C2 C 0.134902690 0.345511110 0.407331600 C3 C 0.170002560 0.298637920 0.340681470 C4 C 0.207338660 0.391506570 0.320523630 C5 C 0.211419660 0.534714110 0.365633080 C6 C 0.176227210 0.582653120 0.432788570 C7 C 0.137573280 0.480680180 0.451574220 C8 C 0.113821770 0.101018410 0.350461070 C9 C 0.157092440 0.148931480 0.305853100 C10 C 0.178475900 0.056831870 0.242661180 C11 C 0.157832120 -0.086601690 0.221076660 C12 C 0.114286480 -0.135581120 0.265698530 C13 C 0.093160830 -0.034393560 0.331767280 C14 C 0.091760690 0.164895800 0.517181810 C15 C 0.043812980 0.186807800 0.549594000 C16 C 0.031564650 0.142837280 0.636603980 C17 C 0.066356910 0.075292570 0.695078430 C18 C 0.114683970 0.052871940 0.662923970 C19 C 0.125779810 0.101157910 0.570704550 C20 C 0.046536960 0.280217190 0.397357800 C21 C 0.016121250 0.257428230 0.476222870 C22 C -0.030342780 0.300719240 0.472580200 C23 C -0.048571700 0.368425770 0.390578200 C24 C -0.018170440 0.391716040 0.310930780 C25 C 0.030505770 0.344117400 0.318276480 C26 C -0.036180720 0.457410030 0.231853990 C27 C -0.084513530 0.505507760 0.223256400 C28 C -0.095291010 0.414399720 0.383090020 C29 C 0.148105710 -0.012663740 0.720109660 C30 C 0.137730960 -0.061413520 0.812077910 C31 C 0.055922130 0.028657150 0.783721940 C32 C 0.180517010 0.721568830 0.476088800 C33 C 0.218729170 0.824551740 0.458297910 C34 C 0.248463460 0.633168830 0.347893440 C35 C 0.094586690 -0.274709390 0.244288940 C36 C 0.115094400 -0.376925640 0.178738360 C37 C 0.177953290 -0.184316320 0.157687840 H1 H 0.234175230 0.358946540 0.270730990 H2 H 0.110991040 0.514537190 0.501455230 H3 H 0.210992660 0.090176300 0.208191130 H4 H 0.060678890 -0.069021890 0.365735320 H5 H -0.004203760 0.158050470 0.662595990 H6 H 0.161642150 0.085350340 0.545549070 H7 H -0.053922040 0.284848060 0.530866550 H8 H 0.053699890 0.360577610 0.259559650 H9 H 0.020853040 0.040988420 0.813286450 H10 H 0.184171990 -0.029870620 0.696847340 H11 H -0.013855100 0.475256890 0.172188050 H12 H -0.120414550 0.401398470 0.439004860 H13 H -0.145751050 0.511156390 0.300228890 H14 H 0.081402770 -0.068377670 0.902057330 H15 H 0.172742440 -0.389445930 0.092200670 H16 H 0.210372180 -0.157043320 0.121214290 H17 H 0.062185050 -0.312243670 0.277104840 H18 H 0.278668350 0.838603410 0.377938120 H19 H 0.276245590 0.606685280 0.298912180 H20 H 0.154518480 0.758336440 0.526176610 N1 N 0.089357860 -0.034563850 0.837219110 N2 N -0.111483130 0.477804860 0.305103870 N3 N 0.251415690 0.767199910 0.391356430 N4 N 0.157757960 -0.318579340 0.138711750 O1 O -0.104215150 0.564378410 0.157398220 O2 O 0.164147660 -0.120182830 0.868406320 O3 O 0.226126780 0.949164150 0.492076310 O4 O 0.100987310 -0.501627190 0.154503910 #END data_SH1_01433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0919 _cell_length_b 23.5261 _cell_length_c 27.0588 _cell_angle_alpha 90.0 _cell_angle_beta 105.2658 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231352220 0.582037770 0.858376850 C2 C 0.338684840 0.540902540 0.840981730 C3 C 0.298254250 0.482780770 0.848617860 C4 C 0.379664570 0.439078800 0.835612820 C5 C 0.504563840 0.451201240 0.814498920 C6 C 0.545915970 0.509593950 0.806701590 C7 C 0.456538440 0.554094050 0.821024460 C8 C 0.125328420 0.541199850 0.876760890 C9 C 0.167602810 0.482962600 0.870523420 C10 C 0.087582540 0.439486060 0.884582190 C11 C -0.037695230 0.451959210 0.905405530 C12 C -0.080900900 0.510470270 0.911795780 C13 C 0.007060410 0.554722450 0.896400770 C14 C 0.315006340 0.623701940 0.899910810 C15 C 0.281456280 0.681618480 0.882900590 C16 C 0.344572600 0.725719100 0.914169570 C17 C 0.443565820 0.714213770 0.963608770 C18 C 0.477844310 0.656030450 0.980989070 C19 C 0.408477080 0.611092720 0.946597620 C20 C 0.146407440 0.622346860 0.815843010 C21 C 0.178221700 0.680788850 0.831422180 C22 C 0.113788680 0.723865920 0.799085170 C23 C 0.015143010 0.710774450 0.749952230 C24 C -0.017404410 0.652055090 0.734010610 C25 C 0.053299280 0.608241010 0.769489980 C26 C -0.113089070 0.639843270 0.686339740 C27 C -0.184474700 0.682862910 0.650517380 C28 C -0.053110900 0.752664070 0.715697820 C29 C 0.573856190 0.645356040 1.028943020 C30 C 0.643949600 0.689510630 1.063693520 C31 C 0.510538750 0.757188320 0.996823680 C32 C 0.667093090 0.520866210 0.786231220 C33 C 0.757353480 0.477153420 0.771751990 C34 C 0.590859190 0.408648970 0.800665910 C35 C -0.202427510 0.522082850 0.931997280 C36 C -0.291288490 0.478619910 0.947533410 C37 C -0.122623770 0.409646440 0.920270810 H1 H 0.351611230 0.395056880 0.840966340 H2 H 0.485712940 0.597898750 0.815480940 H3 H 0.117028170 0.395383560 0.880288090 H4 H -0.023499230 0.598611670 0.900886780 H5 H 0.321199180 0.769598920 0.902298090 H6 H 0.432742510 0.567434390 0.958905720 H7 H 0.135854730 0.768110310 0.809872410 H8 H 0.030324880 0.564204790 0.758259140 H9 H 0.491331090 0.801729250 0.987034110 H10 H 0.600101370 0.602207500 1.042249130 H11 H -0.138059870 0.596284200 0.674100170 H12 H -0.035229050 0.797502420 0.724388710 H13 H -0.194902510 0.770074720 0.644870090 H14 H 0.651781390 0.776869680 1.067195810 H15 H -0.301483630 0.391350440 0.950536050 H16 H -0.098453390 0.364924220 0.916878050 H17 H -0.235524950 0.565481970 0.936913650 H18 H 0.770342940 0.389850530 0.770865250 H19 H 0.568111740 0.363992410 0.805138100 H20 H 0.698815980 0.564174140 0.780269450 N1 N 0.603212620 0.745127540 1.043117140 N2 N -0.145410050 0.739119540 0.669720680 N3 N 0.707755230 0.421286990 0.780890350 N4 N -0.239917490 0.422612660 0.939741770 O1 O -0.270345100 0.677188830 0.607707270 O2 O 0.729987320 0.685215760 1.106621340 O3 O 0.866087000 0.481986160 0.753457390 O4 O -0.400157370 0.483755890 0.965713850 #END data_SH1_01434 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 19.7974 _cell_length_b 17.4734 _cell_length_c 18.1751 _cell_angle_alpha 90.0 _cell_angle_beta 41.8969 _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 0.104575170 0.749491520 0.651523760 C2 C 0.028819370 0.815837380 0.716936300 C3 C -0.071331790 0.789581080 0.778766030 C4 C -0.150643360 0.839685400 0.843056910 C5 C -0.133927320 0.917912860 0.848693560 C6 C -0.033336440 0.944751310 0.786696570 C7 C 0.047653870 0.889687880 0.720209650 C8 C 0.036989860 0.682553730 0.682601870 C9 C -0.066330260 0.707966070 0.757747910 C10 C -0.139461430 0.657229910 0.796071910 C11 C -0.113166550 0.579183170 0.761472570 C12 C -0.009334180 0.553193340 0.685855580 C13 C 0.064870390 0.608899010 0.647874290 C14 C 0.192522240 0.764528930 0.527121900 C15 C 0.287942760 0.759276560 0.488180080 C16 C 0.376476200 0.770759790 0.379256160 C17 C 0.374055600 0.787918800 0.304426780 C18 C 0.278300070 0.793291860 0.343026180 C19 C 0.187178580 0.780714230 0.458549160 C20 C 0.159966150 0.735062720 0.679450280 C21 C 0.268007590 0.741236150 0.581456660 C22 C 0.331912180 0.730431890 0.587781490 C23 C 0.291324210 0.713065760 0.691553530 C24 C 0.182666340 0.706760110 0.790529820 C25 C 0.118597470 0.718644010 0.779457920 C26 C 0.144145670 0.689927340 0.890624080 C27 C 0.206699010 0.677920530 0.903261830 C28 C 0.352459530 0.701593580 0.702735410 C29 C 0.276802670 0.809935120 0.269864280 C30 C 0.366680500 0.822636010 0.154635100 C31 C 0.461313010 0.800052200 0.193368200 C32 C -0.017970900 1.020634300 0.792728290 C33 C -0.097615560 1.076260550 0.858425860 C34 C -0.211401650 0.971083150 0.912399110 C35 C 0.015320140 0.477478860 0.652873000 C36 C -0.057471900 0.421223450 0.689781000 C37 C -0.184087210 0.525400390 0.797647050 H1 H -0.226590580 0.821403180 0.890295350 H2 H 0.123179510 0.908670290 0.673413120 H3 H -0.217613070 0.674870780 0.852572200 H4 H 0.142689760 0.590557230 0.591444040 H5 H 0.449135420 0.767140310 0.347929970 H6 H 0.115064650 0.784496690 0.488825590 H7 H 0.413345010 0.734752950 0.515399460 H8 H 0.037369930 0.714159470 0.852387810 H9 H 0.535878260 0.797162100 0.157518950 H10 H 0.205940200 0.814059820 0.297743280 H11 H 0.063392840 0.685106420 0.964787890 H12 H 0.434181210 0.705194660 0.633397840 H13 H 0.357554200 0.677032410 0.808823260 H14 H 0.521076870 0.824908840 0.043627570 H15 H -0.209656740 0.413349450 0.790650170 H16 H -0.263130580 0.539730010 0.854023180 H17 H 0.092373000 0.457544910 0.596618080 H18 H -0.250690640 1.082870920 0.963029550 H19 H -0.288648770 0.956105260 0.961229390 H20 H 0.056595570 1.041198960 0.746918250 N1 N 0.456789280 0.816099570 0.124844530 N2 N 0.312210690 0.685338870 0.801391000 N3 N -0.193496170 1.044317230 0.916149600 N4 N -0.157218630 0.452354040 0.763749870 O1 O 0.181384040 0.662871990 0.986804170 O2 O 0.374562760 0.837618450 0.082830400 O3 O -0.093062480 1.144263160 0.870048780 O4 O -0.044590920 0.353300860 0.666411750 #END data_SH1_01435 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8695 _cell_length_b 19.6111 _cell_length_c 20.5742 _cell_angle_alpha 90.0 _cell_angle_beta 129.8182 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.455490670 0.579144550 0.233568400 C2 C 0.493222470 0.512069070 0.213015500 C3 C 0.367940240 0.466948230 0.166898320 C4 C 0.377694280 0.404119150 0.142167940 C5 C 0.512103500 0.383423500 0.162152340 C6 C 0.638653220 0.428565320 0.208546980 C7 C 0.622700320 0.494217270 0.233146260 C8 C 0.295297620 0.567504690 0.194266660 C9 C 0.246741150 0.500894870 0.155412750 C10 C 0.106746570 0.480010520 0.116489230 C11 C 0.009088330 0.524320200 0.114473800 C12 C 0.057191610 0.591432510 0.153445900 C13 C 0.205734870 0.611005470 0.193649970 C14 C 0.556543680 0.594822700 0.328592700 C15 C 0.628082380 0.659853580 0.345838330 C16 C 0.723351430 0.683787010 0.426919880 C17 C 0.751614920 0.644225820 0.494263540 C18 C 0.680006900 0.578729560 0.477383890 C19 C 0.580610720 0.555800290 0.390881930 C20 C 0.476921480 0.642177490 0.198392390 C21 C 0.579331230 0.688849550 0.266112610 C22 C 0.614371080 0.748609890 0.248688830 C23 C 0.549318600 0.764563390 0.163383170 C24 C 0.446153610 0.717837730 0.094897290 C25 C 0.412884270 0.655563080 0.116591620 C26 C 0.383791990 0.733777940 0.012502640 C27 C 0.415559200 0.795490430 -0.010310330 C28 C 0.580829390 0.824292250 0.142132740 C29 C 0.708142430 0.540822530 0.543064800 C30 C 0.806701520 0.562794160 0.629535430 C31 C 0.846955440 0.665969470 0.577482830 C32 C 0.768314240 0.408018660 0.227585350 C33 C 0.786273490 0.342891080 0.203643900 C34 C 0.528128320 0.320430570 0.138705740 C35 C -0.038273500 0.633949980 0.151128910 C36 C -0.186463770 0.615364150 0.111424180 C37 C -0.133714320 0.505817310 0.075965870 H1 H 0.285192670 0.369280090 0.107467520 H2 H 0.715920280 0.528559060 0.267782160 H3 H 0.067588140 0.430231530 0.086835920 H4 H 0.243534350 0.660868410 0.223050180 H5 H 0.778495910 0.732466870 0.441549300 H6 H 0.526214410 0.507075020 0.377093090 H7 H 0.690972770 0.784526410 0.298409780 H8 H 0.336169890 0.620107140 0.066339520 H9 H 0.905004280 0.714078750 0.595802640 H10 H 0.655413430 0.492012590 0.531184570 H11 H 0.306883160 0.699354580 -0.038936440 H12 H 0.656402450 0.861984060 0.189080820 H13 H 0.541751730 0.881847460 0.046354730 H14 H 0.941486360 0.644020990 0.700347420 H15 H -0.327616360 0.534558260 0.046678480 H16 H -0.178717780 0.456809070 0.045397790 H17 H -0.003571270 0.684000460 0.179942430 H18 H 0.666627960 0.256060240 0.140933310 H19 H 0.439603030 0.283613220 0.104011900 H20 H 0.863152830 0.441226630 0.262086220 N1 N 0.871474710 0.627700820 0.639574950 N2 N 0.518024970 0.837981940 0.061342980 N3 N 0.655871670 0.302296520 0.158359610 N4 N -0.223200970 0.548534900 0.075014780 O1 O 0.367533450 0.814846790 -0.080337320 O2 O 0.839842920 0.533862980 0.692282870 O3 O 0.894653420 0.319404270 0.216858720 O4 O -0.279936210 0.648416900 0.105500630 #END data_SH1_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 38.3859 _cell_length_b 10.4845 _cell_length_c 19.1316 _cell_angle_alpha 90.0 _cell_angle_beta 99.8189 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365562390 0.830780580 0.383080080 C2 C 0.395970470 0.856508430 0.444609740 C3 C 0.429458380 0.825306010 0.424009830 C4 C 0.460153960 0.841155380 0.471114630 C5 C 0.458914350 0.888596020 0.540608960 C6 C 0.425306790 0.920208140 0.561716550 C7 C 0.393731600 0.901805980 0.510126520 C8 C 0.385262320 0.781555840 0.325152280 C9 C 0.422901710 0.779418110 0.350860600 C10 C 0.445495780 0.738575030 0.307584540 C11 C 0.431700540 0.698168800 0.237013430 C12 C 0.393847970 0.700057470 0.210773860 C13 C 0.371171430 0.743903080 0.258465220 C14 C 0.338162130 0.736131560 0.402016130 C15 C 0.303511870 0.794088580 0.391457970 C16 C 0.275093720 0.726090430 0.405245910 C17 C 0.279858240 0.597786510 0.430068190 C18 C 0.314654350 0.538823420 0.440813680 C19 C 0.343728770 0.614523790 0.425524210 C20 C 0.342856290 0.948952040 0.360556050 C21 C 0.306386420 0.924407620 0.366072990 C22 C 0.281519260 1.017429890 0.348498350 C23 C 0.291787690 1.138662760 0.324730640 C24 C 0.328443800 1.164055410 0.319043310 C25 C 0.353616640 1.062877820 0.338185630 C26 C 0.338107490 1.281804960 0.295974610 C27 C 0.313436880 1.383648150 0.276699070 C28 C 0.267736250 1.236240990 0.306270670 C29 C 0.318978450 0.414498900 0.464866340 C30 C 0.290367060 0.337686910 0.480368900 C31 C 0.252038440 0.524567810 0.444842240 C32 C 0.424401810 0.966074910 0.629153630 C33 C 0.455539570 0.985009610 0.681208800 C34 C 0.489148180 0.906479430 0.590404480 C35 C 0.380763760 0.660732090 0.142335480 C36 C 0.402913890 0.616796200 0.094111930 C37 C 0.453341920 0.655938390 0.190948530 H1 H 0.485644670 0.818424230 0.456950060 H2 H 0.368429370 0.924880530 0.524928800 H3 H 0.473873150 0.736055950 0.325615910 H4 H 0.342869090 0.745963350 0.239816720 H5 H 0.248794860 0.767423940 0.397752090 H6 H 0.369872490 0.572139050 0.433232250 H7 H 0.253955500 1.001402100 0.352177890 H8 H 0.381072790 1.080084870 0.334269300 H9 H 0.225238930 0.560792400 0.438344260 H10 H 0.344763590 0.369715520 0.473035380 H11 H 0.365318790 1.301690740 0.291552900 H12 H 0.239905940 1.225680090 0.308899650 H13 H 0.260343450 1.420288520 0.270684420 H14 H 0.236760100 0.351169680 0.478823310 H15 H 0.455686980 0.587690290 0.091455780 H16 H 0.481836550 0.651364780 0.206044770 H17 H 0.352635680 0.661762610 0.122284530 H18 H 0.509477110 0.964051630 0.691534330 H19 H 0.515288190 0.885430860 0.579233000 H20 H 0.399528400 0.989896110 0.645399140 N1 N 0.257287220 0.404098590 0.468129230 N2 N 0.278137460 1.349354590 0.284088870 N3 N 0.487198550 0.951247100 0.655398470 N4 N 0.439640240 0.618499000 0.124832860 O1 O 0.318877490 1.490745780 0.255788400 O2 O 0.291020720 0.227737530 0.501722740 O3 O 0.457952560 1.024632800 0.741907670 O4 O 0.394407370 0.580014360 0.032983620 #END data_SH1_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 22.1354 _cell_length_b 13.6799 _cell_length_c 29.964 _cell_angle_alpha 90.0 _cell_angle_beta 123.9853 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227459530 0.471850960 0.362081320 C2 C 0.225998350 0.373739240 0.386231820 C3 C 0.174695840 0.377471290 0.401579830 C4 C 0.164784170 0.297420540 0.424051990 C5 C 0.205343630 0.210344490 0.432241970 C6 C 0.257072010 0.206047500 0.416892390 C7 C 0.265500660 0.292352540 0.393372270 C8 C 0.171518180 0.531998910 0.365279840 C9 C 0.141332180 0.474376620 0.388747010 C10 C 0.090196480 0.514056990 0.395361420 C11 C 0.066867770 0.612527010 0.378972330 C12 C 0.097008200 0.670964090 0.355323610 C13 C 0.150728890 0.625759720 0.349232250 C14 C 0.303280600 0.518886490 0.392088030 C15 C 0.325768260 0.534901160 0.355746750 C16 C 0.391948380 0.576295460 0.374256070 C17 C 0.438570670 0.603537970 0.429572650 C18 C 0.416299400 0.587647350 0.466383720 C19 C 0.346063450 0.543789160 0.444885630 C20 C 0.209042200 0.462753090 0.304722340 C21 C 0.268064010 0.500525480 0.302250080 C22 C 0.262948600 0.499443640 0.254660340 C23 C 0.199091430 0.460846320 0.207546910 C24 C 0.139468200 0.422705920 0.209728850 C25 C 0.147535800 0.425526670 0.260832000 C26 C 0.077868140 0.385477910 0.163864480 C27 C 0.068857170 0.382050630 0.112660700 C28 C 0.191012540 0.457923340 0.158342800 C29 C 0.461863620 0.614305450 0.519880350 C30 C 0.531943220 0.658025770 0.542007400 C31 C 0.506094070 0.645703520 0.450468360 C32 C 0.296081550 0.121357180 0.425005150 C33 C 0.288435220 0.034758460 0.448352240 C34 C 0.197497630 0.127205420 0.454815070 C35 C 0.074032490 0.766257030 0.339583510 C36 C 0.020637930 0.812487350 0.345326040 C37 C 0.015293870 0.656371050 0.384720880 H1 H 0.126586100 0.298344310 0.435928280 H2 H 0.303830810 0.290491490 0.381674420 H3 H 0.066678000 0.472321620 0.412881040 H4 H 0.173812450 0.668227570 0.331675800 H5 H 0.410115820 0.589095920 0.347785330 H6 H 0.328543330 0.531374350 0.471744250 H7 H 0.306514610 0.527374720 0.251736820 H8 H 0.103619380 0.397410470 0.263221210 H9 H 0.527038270 0.660196680 0.425956730 H10 H 0.445806030 0.602801780 0.547612370 H11 H 0.033180550 0.356909960 0.165051580 H12 H 0.232681510 0.484743360 0.153042200 H13 H 0.124889390 0.419322410 0.078801380 H14 H 0.598201980 0.701449230 0.517638310 H15 H -0.043441110 0.780669370 0.373313370 H16 H -0.010010000 0.618277620 0.401935420 H17 H 0.096119210 0.810380540 0.321940170 H18 H 0.230274920 -0.014259760 0.478615810 H19 H 0.160212230 0.123909150 0.467420190 H20 H 0.334715860 0.117386190 0.413722510 N1 N 0.548827730 0.670610820 0.502676510 N2 N 0.130340510 0.421185600 0.114675180 N3 N 0.236370390 0.046299370 0.462053940 N4 N -0.005643680 0.749136650 0.368944540 O1 O 0.017319880 0.351105110 0.069776680 O2 O 0.576501220 0.684346490 0.588217420 O3 O 0.319716650 -0.043625500 0.457383260 O4 O -0.003652210 0.895486630 0.332977850 #END data_SH1_01438 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.9032 _cell_length_b 13.273 _cell_length_c 17.3744 _cell_angle_alpha 90.0 _cell_angle_beta 99.9706 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317638460 0.964195400 0.726291980 C2 C 0.404327640 0.971849090 0.690231600 C3 C 0.396129730 1.052998140 0.634021000 C4 C 0.466027690 1.073071320 0.594812750 C5 C 0.546957380 1.013495110 0.609714750 C6 C 0.555696440 0.931700540 0.666209990 C7 C 0.480123320 0.913636610 0.705963020 C8 C 0.259069680 1.049632370 0.684670070 C9 C 0.307186060 1.100631870 0.630619140 C10 C 0.267190200 1.179560600 0.587210550 C11 C 0.177819280 1.211196430 0.595608980 C12 C 0.128977340 1.160225090 0.649893390 C13 C 0.174107120 1.077500120 0.694248160 C14 C 0.271583140 0.860661460 0.714720520 C15 C 0.264078750 0.816663660 0.789403950 C16 C 0.224934920 0.724037510 0.792568600 C17 C 0.191597440 0.671204940 0.721799210 C18 C 0.198911310 0.715020230 0.646418940 C19 C 0.240717200 0.812777980 0.646263090 C20 C 0.335598260 0.974635490 0.815553820 C21 C 0.303280430 0.886452190 0.851147970 C22 C 0.312575520 0.880051430 0.930603270 C23 C 0.354316980 0.960832380 0.978060290 C24 C 0.387004730 1.049821590 0.942648060 C25 C 0.375583890 1.052880310 0.858692090 C26 C 0.427340370 1.127624730 0.989147240 C27 C 0.439305360 1.125934140 1.072776910 C28 C 0.365493460 0.958348120 1.058731850 C29 C 0.166399730 0.663220950 0.578229900 C30 C 0.124603490 0.565879500 0.577217380 C31 C 0.151364350 0.577289800 0.721554770 C32 C 0.634365470 0.874454660 0.680197630 C33 C 0.710272450 0.891295160 0.641212040 C34 C 0.619783860 1.030463500 0.571722470 C35 C 0.042452930 1.191472120 0.657583760 C36 C -0.003554090 1.273624780 0.613950870 C37 C 0.134096680 1.290593730 0.553168870 H1 H 0.461565330 1.133593230 0.552308050 H2 H 0.485428850 0.852954440 0.748297410 H3 H 0.301882900 1.219123030 0.546209200 H4 H 0.138724280 1.038588180 0.735014960 H5 H 0.218484510 0.689340940 0.847916590 H6 H 0.246765660 0.846629150 0.590589560 H7 H 0.288870240 0.814637540 0.958773540 H8 H 0.399542660 1.118656660 0.831257490 H9 H 0.143101550 0.539054420 0.774993110 H10 H 0.171503680 0.695161870 0.521823360 H11 H 0.451902840 1.194190370 0.963379930 H12 H 0.343169590 0.895046770 1.090000250 H13 H 0.412935320 1.032959470 1.160980620 H14 H 0.091229120 0.460540440 0.654458450 H15 H 0.018488910 1.376970500 0.530926200 H16 H 0.165394360 1.332791780 0.511428400 H17 H 0.005510220 1.154049980 0.697818780 H18 H 0.748102690 0.986190380 0.558792030 H19 H 0.619143480 1.089767390 0.528762140 H20 H 0.641566920 0.813405580 0.722129070 N1 N 0.120597380 0.529306200 0.654088420 N2 N 0.405018300 1.035421460 1.101930660 N3 N 0.695091430 0.973227580 0.586890630 N4 N 0.050003580 1.318746030 0.562259190 O1 O 0.473670260 1.189702050 1.119470950 O2 O 0.093665820 0.513430100 0.521077590 O3 O 0.782624230 0.845958900 0.648759440 O4 O -0.079325400 1.307627050 0.615841430 #END data_SH1_01439 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.5423 _cell_length_b 24.4565 _cell_length_c 26.9987 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340014420 0.064573210 0.107766110 C2 C 0.323366840 0.055216240 0.052130000 C3 C 0.363168950 0.002034220 0.037945040 C4 C 0.356246090 -0.014692600 -0.010220260 C5 C 0.309572150 0.020629370 -0.046320800 C6 C 0.269337460 0.074211750 -0.032316510 C7 C 0.278510000 0.089895710 0.018899690 C8 C 0.393571520 0.011058990 0.123832550 C9 C 0.406151170 -0.025006290 0.081851360 C10 C 0.452331360 -0.075143370 0.087935500 C11 C 0.487943360 -0.091598020 0.135906930 C12 C 0.475547270 -0.055515540 0.178331390 C13 C 0.426409980 -0.003128770 0.169956540 C14 C 0.406919700 0.115483740 0.119349040 C15 C 0.347602120 0.152568700 0.150589970 C16 C 0.392551850 0.200739310 0.165416850 C17 C 0.498199360 0.214128700 0.149882370 C18 C 0.558384580 0.177002070 0.118441460 C19 C 0.507428170 0.126780970 0.103840780 C20 C 0.236177670 0.076537520 0.135744040 C21 C 0.243049270 0.128721590 0.160627780 C22 C 0.158814380 0.147429470 0.187856350 C23 C 0.064260710 0.115165640 0.191533420 C24 C 0.056768530 0.062603060 0.166591070 C25 C 0.147720660 0.044737280 0.138378260 C26 C -0.035179830 0.031682430 0.170388130 C27 C -0.126492630 0.048782600 0.198285500 C28 C -0.023375810 0.132099130 0.218571080 C29 C 0.660651540 0.190361650 0.103609890 C30 C 0.712673100 0.240142400 0.117758180 C31 C 0.547593640 0.262299050 0.163783950 C32 C 0.224291490 0.108104650 -0.067572090 C33 C 0.214475960 0.093210880 -0.118707410 C34 C 0.300531760 0.005804640 -0.095572820 C35 C 0.510303750 -0.071852820 0.224631990 C36 C 0.559381900 -0.123818750 0.233686010 C37 C 0.535212560 -0.141859730 0.144193030 H1 H 0.385547010 -0.054438610 -0.021825520 H2 H 0.248927950 0.129707500 0.030023390 H3 H 0.462701960 -0.102989610 0.057004540 H4 H 0.416507700 0.024321470 0.201160000 H5 H 0.349681360 0.229296050 0.188878040 H6 H 0.551094290 0.098595260 0.080393400 H7 H 0.161964060 0.186482220 0.206899080 H8 H 0.143578160 0.005640970 0.119531110 H9 H 0.508684230 0.292301880 0.187144580 H10 H 0.706134240 0.163014140 0.080212130 H11 H -0.041580900 -0.007495260 0.151968440 H12 H -0.024750900 0.170668740 0.238320010 H13 H -0.175123600 0.113638240 0.241266020 H14 H 0.682624270 0.309217470 0.158979070 H15 H 0.602509250 -0.193162750 0.195448760 H16 H 0.547619670 -0.171280600 0.114738200 H17 H 0.501456360 -0.045308130 0.256451820 H18 H 0.249972070 0.028664380 -0.164737310 H19 H 0.328370930 -0.033326430 -0.109260920 H20 H 0.194099270 0.148064000 -0.057539620 N1 N 0.647066920 0.273839900 0.148622320 N2 N -0.111305300 0.100912660 0.221384680 N3 N 0.256268850 0.039858870 -0.128741640 N4 N 0.567955530 -0.156273730 0.189719840 O1 O -0.211318330 0.025105860 0.204233310 O2 O 0.801982340 0.256174880 0.106995060 O3 O 0.176453370 0.119554560 -0.152865500 O4 O 0.592928470 -0.142511490 0.272651720 #END data_SH1_01440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.3699 _cell_length_b 31.1404 _cell_length_c 14.8431 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306437250 0.342762410 0.204323010 C2 C 0.356684370 0.345476550 0.289097570 C3 C 0.325212170 0.376490690 0.351427640 C4 C 0.361192940 0.383993170 0.431730490 C5 C 0.429885040 0.361053030 0.453553030 C6 C 0.461895360 0.329788700 0.391154430 C7 C 0.421801350 0.323061560 0.307453560 C8 C 0.242919240 0.375537370 0.224901430 C9 C 0.255547230 0.394895910 0.312121080 C10 C 0.205451650 0.425137570 0.343858870 C11 C 0.140747840 0.437433430 0.290421100 C12 C 0.127669630 0.418087970 0.202571640 C13 C 0.182132620 0.386390070 0.172208480 C14 C 0.350641810 0.352566630 0.117275170 C15 C 0.345530280 0.316686760 0.055850840 C16 C 0.381024670 0.318656080 -0.026167280 C17 C 0.423053480 0.356292130 -0.050679650 C18 C 0.428442750 0.392530730 0.010793730 C19 C 0.390031170 0.388848590 0.096386520 C20 C 0.275514330 0.297460900 0.186031430 C21 C 0.299529490 0.282942920 0.097953880 C22 C 0.278189170 0.243218030 0.067956430 C23 C 0.232153960 0.216238580 0.124065410 C24 C 0.207765940 0.230634470 0.212790490 C25 C 0.231765740 0.272754440 0.241234700 C26 C 0.163196220 0.204249130 0.266597890 C27 C 0.138760080 0.162239290 0.239457230 C28 C 0.208917860 0.175747540 0.097137860 C29 C 0.469286890 0.428830150 -0.013612040 C30 C 0.507889570 0.433082580 -0.098475400 C31 C 0.460068410 0.360029660 -0.132795120 C32 C 0.528456070 0.307750020 0.412945240 C33 C 0.569154750 0.314011950 0.495898630 C34 C 0.468666540 0.367369800 0.533836240 C35 C 0.064820960 0.430223740 0.151363340 C36 C 0.010012290 0.461706790 0.180444860 C37 C 0.088232180 0.467863500 0.319200160 H1 H 0.338726050 0.407120530 0.479707490 H2 H 0.444830000 0.299866430 0.260095450 H3 H 0.213644770 0.440160110 0.409142600 H4 H 0.173308620 0.371619350 0.106862630 H5 H 0.378061160 0.292144960 -0.073513620 H6 H 0.393429380 0.415554460 0.143099890 H7 H 0.295473130 0.231559840 0.002078770 H8 H 0.214112060 0.284030810 0.307193830 H9 H 0.459066230 0.334616860 -0.182658570 H10 H 0.473649000 0.455980990 0.031642640 H11 H 0.144737820 0.214654100 0.332745920 H12 H 0.224444390 0.162448110 0.032163760 H13 H 0.148877180 0.121434550 0.131056020 H14 H 0.526137210 0.398277470 -0.214370570 H15 H -0.010298800 0.501133050 0.289132070 H16 H 0.093504610 0.483907460 0.383691790 H17 H 0.054559970 0.416023650 0.085888570 H18 H 0.561206090 0.350171100 0.611564680 H19 H 0.448922070 0.390021990 0.584213690 H20 H 0.552759280 0.284411770 0.366983510 N1 N 0.499195620 0.395818310 -0.154081940 N2 N 0.165626900 0.151050350 0.151320990 N3 N 0.533176670 0.345340330 0.552601010 N4 N 0.027872320 0.478810730 0.267525390 O1 O 0.099655900 0.136294940 0.280926980 O2 O 0.545384360 0.463340840 -0.127129250 O3 O 0.627980870 0.296532130 0.522219360 O4 O -0.047188610 0.474874580 0.141308770 #END data_SH1_01441 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 15.1851 _cell_length_b 11.6422 _cell_length_c 14.3951 _cell_angle_alpha 90.0 _cell_angle_beta 142.2957 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.548804420 0.367582010 0.955051000 C2 C 0.655635000 0.456794490 1.006855550 C3 C 0.658118240 0.454239030 0.908592140 C4 C 0.746405730 0.527167240 0.934512490 C5 C 0.835910350 0.605653260 1.058969140 C6 C 0.833980740 0.608717400 1.158344750 C7 C 0.739068820 0.530133040 1.126165940 C8 C 0.490560810 0.313815890 0.816726520 C9 C 0.557030980 0.366693960 0.792163720 C10 C 0.520415200 0.331457930 0.674227820 C11 C 0.416347710 0.242326780 0.575744320 C12 C 0.348999180 0.188708280 0.599768800 C13 C 0.391305990 0.228918310 0.725623330 C14 C 0.618190220 0.279854960 1.078637260 C15 C 0.547435770 0.281888300 1.108959040 C16 C 0.592497150 0.210091170 1.215761380 C17 C 0.709585690 0.133286110 1.296913160 C18 C 0.781309270 0.130756310 1.266993990 C19 C 0.729749630 0.208115880 1.153392880 C20 C 0.430841550 0.419892560 0.918000410 C21 C 0.432718970 0.367641160 1.010599560 C22 C 0.336042040 0.401800070 0.995877230 C23 C 0.233498550 0.489206550 0.888724170 C24 C 0.230963540 0.542183350 0.795135990 C25 C 0.335067580 0.503139050 0.814990860 C26 C 0.131212750 0.626773380 0.691719500 C27 C 0.026801310 0.666749590 0.670369800 C28 C 0.133232090 0.527092580 0.869121760 C29 C 0.894595910 0.056035730 1.346220780 C30 C 0.947412810 -0.021561320 1.459668660 C31 C 0.759607120 0.058760470 1.406152700 C32 C 0.921105410 0.685054680 1.278570000 C33 C 1.016244460 0.763890680 1.312379300 C34 C 0.927310430 0.681348800 1.090480480 C35 C 0.248327620 0.102463720 0.503712700 C36 C 0.204868350 0.061314270 0.377899500 C37 C 0.375263190 0.203312520 0.454672120 H1 H 0.750272610 0.526950260 0.862380300 H2 H 0.736191890 0.531203940 1.199066140 H3 H 0.568766690 0.369785220 0.653333970 H4 H 0.342218270 0.189930760 0.745294760 H5 H 0.541171200 0.209948750 1.240665270 H6 H 0.781939840 0.207438250 1.129567780 H7 H 0.335209930 0.363912910 1.064074150 H8 H 0.334771700 0.541661740 0.746159940 H9 H 0.712553140 0.054861860 1.435698070 H10 H 0.948708740 0.053464710 1.324811640 H11 H 0.128409120 0.666759760 0.621513590 H12 H 0.127385840 0.492417820 0.934003350 H13 H -0.035018740 0.636711550 0.753881150 H14 H 0.905905820 -0.066866710 1.560581260 H15 H 0.247641080 0.091277730 0.275445780 H16 H 0.419900990 0.238352390 0.428407120 H17 H 0.197561600 0.061989250 0.520594380 H18 H 1.076955050 0.809394720 1.230584860 H19 H 0.935646120 0.684953810 1.022405500 H20 H 0.920487370 0.688037220 1.353213700 N1 N 0.869965290 -0.012578010 1.480743550 N2 N 0.038025150 0.609476540 0.767475060 N3 N 1.010332070 0.754250610 1.208345070 N4 N 0.277077210 0.119332760 0.363842370 O1 O -0.065760290 0.740324120 0.583218100 O2 O 1.045888870 -0.090817000 1.536305660 O3 O 1.097485750 0.834625870 1.414608160 O4 O 0.117742010 -0.013738270 0.286214330 #END data_SH1_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 13.5971 _cell_length_b 22.4266 _cell_length_c 13.0985 _cell_angle_alpha 90.0 _cell_angle_beta 120.2635 _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 0.880476270 0.370531290 0.737161390 C2 C 0.787728880 0.327179270 0.652781040 C3 C 0.792811390 0.319837780 0.545947650 C4 C 0.717393570 0.282941610 0.458402960 C5 C 0.633793630 0.251797080 0.473163980 C6 C 0.628168150 0.258964000 0.580449980 C7 C 0.709556480 0.298345460 0.670016160 C8 C 0.939053130 0.387159450 0.667103070 C9 C 0.885476930 0.356562460 0.554720510 C10 C 0.924555540 0.365040240 0.478018480 C11 C 1.018397350 0.404208870 0.509588940 C12 C 1.072744520 0.435156010 0.622546700 C13 C 1.028352110 0.424706780 0.700192030 C14 C 0.833207820 0.424574920 0.770326850 C15 C 0.882363800 0.427747790 0.897015010 C16 C 0.851826100 0.472730980 0.945802500 C17 C 0.771282820 0.516439580 0.870977520 C18 C 0.721460000 0.513533900 0.743393290 C19 C 0.756451570 0.465260980 0.696403200 C20 C 0.961903100 0.343197450 0.858439220 C21 C 0.961165340 0.377916310 0.950969250 C22 C 1.027990100 0.361328400 1.066423620 C23 C 1.098312030 0.309615920 1.094909390 C24 C 1.099499440 0.274454920 1.002251930 C25 C 1.027568460 0.293820930 0.882034870 C26 C 1.167908390 0.224444840 1.030803000 C27 C 1.240041230 0.204479360 1.149901220 C28 C 1.167586820 0.290778480 1.210203280 C29 C 0.643537940 0.556094280 0.671726280 C30 C 0.607673390 0.604447280 0.716861670 C31 C 0.737331550 0.562918890 0.915566590 C32 C 0.546860700 0.228598530 0.593845460 C33 C 0.465165670 0.189226210 0.505702440 C34 C 0.555379380 0.213908880 0.387463170 C35 C 1.163579390 0.472988940 0.652258590 C36 C 1.208929300 0.483946570 0.576156120 C37 C 1.061426300 0.414439040 0.435394540 H1 H 0.719422320 0.276660830 0.377320230 H2 H 0.706645550 0.304235790 0.750621230 H3 H 0.885803080 0.342588860 0.393078850 H4 H 1.067807400 0.447404480 0.784800540 H5 H 0.887500940 0.476112240 1.040689290 H6 H 0.720183170 0.462373450 0.601457350 H7 H 1.028979620 0.386643290 1.137560880 H8 H 1.027358610 0.268151140 0.811769180 H9 H 0.770079890 0.568528620 1.009448160 H10 H 0.605957050 0.554341810 0.576662850 H11 H 1.169422970 0.197963170 0.962513630 H12 H 1.172024800 0.314274730 1.284709510 H13 H 1.283329550 0.228471930 1.319131450 H14 H 0.637020050 0.637304580 0.876518140 H15 H 1.180763130 0.458755840 0.412482200 H16 H 1.026160400 0.393277540 0.349622970 H17 H 1.204634660 0.496238510 0.736109730 H18 H 0.420555360 0.157515670 0.340471120 H19 H 0.553390580 0.205933890 0.304843740 H20 H 0.541942110 0.233615960 0.673349440 N1 N 0.661407500 0.603412580 0.843095510 N2 N 1.232861300 0.241948770 1.234434560 N3 N 0.477660000 0.185180630 0.403708670 N4 N 1.149810390 0.451518350 0.467382770 O1 O 1.303572630 0.161354140 1.185440920 O2 O 0.539980760 0.644318880 0.662540660 O3 O 0.390065950 0.160275870 0.507779430 O4 O 1.288166730 0.516151630 0.592851660 #END data_SH1_01443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6308 _cell_length_b 16.0132 _cell_length_c 23.604 _cell_angle_alpha 90.0 _cell_angle_beta 109.013 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636864860 0.252907970 0.960743110 C2 C 0.682186700 0.181066460 0.932300480 C3 C 0.771164770 0.210513020 0.911461750 C4 C 0.823545220 0.156433640 0.884526750 C5 C 0.789853740 0.070905430 0.877133290 C6 C 0.700368290 0.040818360 0.897997180 C7 C 0.647879020 0.100294920 0.926081420 C8 C 0.709459420 0.326515160 0.953918430 C9 C 0.787870060 0.299574760 0.924702650 C10 C 0.860892390 0.355535440 0.914129820 C11 C 0.859193540 0.440535350 0.932097640 C12 C 0.780508740 0.468102600 0.961524130 C13 C 0.705331130 0.406712110 0.971624610 C14 C 0.511036820 0.268036840 0.930803740 C15 C 0.453267260 0.260527560 0.974273770 C16 C 0.339969920 0.271686770 0.957030250 C17 C 0.279261930 0.290767150 0.895962360 C18 C 0.336843600 0.298427460 0.851962380 C19 C 0.456249930 0.286083130 0.872408430 C20 C 0.644781730 0.235990700 1.025953540 C21 C 0.535163210 0.240901550 1.032536940 C22 C 0.523051400 0.227808440 1.087281940 C23 C 0.619145260 0.209291180 1.137770730 C24 C 0.729737320 0.204248670 1.131485360 C25 C 0.738005130 0.218564480 1.072861140 C26 C 0.822251100 0.186264210 1.180671140 C27 C 0.815675070 0.171825270 1.239352270 C28 C 0.611759400 0.195471070 1.194196780 C29 C 0.277255480 0.316931680 0.792933690 C30 C 0.158423980 0.329420420 0.771749940 C31 C 0.164566300 0.302704600 0.876042290 C32 C 0.668378210 -0.042135880 0.890609530 C33 C 0.719615470 -0.102235510 0.862771470 C34 C 0.839935620 0.013469170 0.850193230 C35 C 0.779567780 0.550565990 0.978749020 C36 C 0.853723410 0.612546700 0.969076150 C37 C 0.931176170 0.499805200 0.922517690 H1 H 0.890603680 0.176986120 0.868484030 H2 H 0.580992960 0.078978340 0.941921740 H3 H 0.920606720 0.336883070 0.892264590 H4 H 0.646066800 0.426133410 0.993509280 H5 H 0.294606500 0.266381490 0.988806260 H6 H 0.500601890 0.291544440 0.840224370 H7 H 0.441641620 0.231141850 1.093412650 H8 H 0.819812860 0.215067770 1.067326650 H9 H 0.114980500 0.298189100 0.905726510 H10 H 0.319307760 0.322777020 0.759831330 H11 H 0.904937900 0.182364200 1.176478940 H12 H 0.532765500 0.197987840 1.202958390 H13 H 0.697372740 0.168110780 1.282065950 H14 H 0.025592230 0.329235310 0.804127450 H15 H 0.980756930 0.622335230 0.932693110 H16 H 0.992460860 0.484779140 0.900912970 H17 H 0.721341380 0.571730090 1.000680990 H18 H 0.843688330 -0.108254160 0.824039810 H19 H 0.907220220 0.030423830 0.833344610 H20 H 0.601875090 -0.065171330 0.905978930 N1 N 0.109600410 0.320597340 0.818325990 N2 N 0.703560690 0.178155310 1.240899150 N3 N 0.806536950 -0.066614700 0.843824330 N4 N 0.927736320 0.579337990 0.939896880 O1 O 0.891038200 0.155578360 1.285724060 O2 O 0.097401040 0.345874950 0.721089230 O3 O 0.698523460 -0.176505440 0.853881420 O4 O 0.860462680 0.686598890 0.982245580 #END data_SH1_01444 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.4195 _cell_length_b 27.6322 _cell_length_c 20.6158 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.972181920 0.141571930 0.995753790 C2 C 1.062433660 0.107733910 0.990628760 C3 C 1.037225820 0.065286170 0.953138580 C4 C 1.107164920 0.030245970 0.942559990 C5 C 1.205007370 0.035843580 0.968726920 C6 C 1.230919960 0.078469590 1.006505670 C7 C 1.154561650 0.114332810 1.016252930 C8 C 0.892754150 0.113913640 0.957190610 C9 C 0.933327500 0.069071620 0.932659570 C10 C 0.874895430 0.038709960 0.896776470 C11 C 0.773802540 0.051560780 0.883725440 C12 C 0.732455000 0.096633890 0.908256860 C13 C 0.797096970 0.127353080 0.945810130 C14 C 0.941180740 0.152143540 1.065942410 C15 C 0.943476290 0.203611230 1.078214760 C16 C 0.918379090 0.221044620 1.138026740 C17 C 0.889950810 0.188160750 1.188148790 C18 C 0.887461870 0.136313380 1.176149970 C19 C 0.914579790 0.119791850 1.112321150 C20 C 0.992386560 0.192498770 0.969251420 C21 C 0.974834920 0.228322110 1.019008230 C22 C 0.988486810 0.276288580 1.005667830 C23 C 1.020123820 0.290720530 0.942430800 C24 C 1.037931940 0.254869400 0.892107600 C25 C 1.022462890 0.204810340 0.908625080 C26 C 1.068570360 0.269234850 0.831025930 C27 C 1.084364720 0.318870390 0.813685880 C28 C 1.035122410 0.338743830 0.926261650 C29 C 0.859814090 0.104779550 1.225028610 C30 C 0.832593950 0.120540510 1.288842370 C31 C 0.863810720 0.203801610 1.249556580 C32 C 1.325893260 0.083531520 1.031635380 C33 C 1.402854130 0.048232850 1.022450770 C34 C 1.278679820 0.001526280 0.959538320 C35 C 0.634456290 0.108736520 0.895332400 C36 C 0.569001700 0.078633580 0.858061220 C37 C 0.711328110 0.022208550 0.847692890 H1 H 1.090113860 -0.001976280 0.914569610 H2 H 1.172538620 0.146362590 1.044300330 H3 H 0.903581190 0.004823670 0.877794110 H4 H 0.767547700 0.161109940 0.964504040 H5 H 0.919505640 0.259537930 1.148486490 H6 H 0.913164990 0.081247350 1.102484640 H7 H 0.975810530 0.303904740 1.042187520 H8 H 1.035368740 0.177569060 0.871707560 H9 H 0.863574110 0.241763820 1.262750100 H10 H 0.857709190 0.066125530 1.216603150 H11 H 1.082033560 0.242843180 0.793223860 H12 H 1.023643250 0.367832290 0.960717310 H13 H 1.075730820 0.386542850 0.854968350 H14 H 0.818340380 0.183828130 1.340624640 H15 H 0.571300490 0.013485510 0.809729290 H16 H 0.735881130 -0.011997530 0.827552600 H17 H 0.602951770 0.142197590 0.913362700 H18 H 1.423593800 -0.017587120 0.977750960 H19 H 1.265924630 -0.031319670 0.932043160 H20 H 1.345952770 0.115117090 1.059819210 N1 N 0.837365560 0.172052680 1.295782910 N2 N 1.064918660 0.351284050 0.866384450 N3 N 1.370091200 0.007732710 0.984723320 N4 N 0.616534610 0.035208130 0.836159410 O1 O 1.111148910 0.335708980 0.761729700 O2 O 0.807134540 0.096223390 1.335486070 O3 O 1.488711960 0.048816160 1.042169010 O4 O 0.481829870 0.085524870 0.843665880 #END data_SH1_01445 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 49.8497 _cell_length_b 8.5145 _cell_length_c 23.0575 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144727020 0.128000010 0.086171600 C2 C 0.166058430 0.253814680 0.074378290 C3 C 0.183485100 0.204728190 0.027703650 C4 C 0.203989380 0.299855210 0.010079780 C5 C 0.208065040 0.447609580 0.038015550 C6 C 0.190605200 0.497798250 0.085021340 C7 C 0.169296490 0.393299080 0.101952180 C8 C 0.151834660 0.001839730 0.041250650 C9 C 0.174774380 0.050440390 0.007415800 C10 C 0.184515200 -0.045061230 -0.035275670 C11 C 0.171908910 -0.192719550 -0.046189290 C12 C 0.148812940 -0.242415570 -0.012309580 C13 C 0.139330590 -0.137537580 0.032163720 C14 C 0.145084830 0.066991060 0.148751350 C15 C 0.119252850 0.091042080 0.175744450 C16 C 0.115161680 0.044963960 0.231798130 C17 C 0.136517670 -0.026897740 0.263406990 C18 C 0.162570380 -0.051492090 0.236521350 C19 C 0.165849940 -0.000844560 0.177377370 C20 C 0.115930060 0.189398620 0.080306100 C21 C 0.101400620 0.166001780 0.133833810 C22 C 0.075251510 0.212546850 0.138105620 C23 C 0.062426230 0.284245970 0.089472760 C24 C 0.076922660 0.308171310 0.035458590 C25 C 0.104429140 0.257043820 0.033187200 C26 C 0.064313130 0.377745350 -0.011378570 C27 C 0.036959210 0.429391480 -0.009937170 C28 C 0.036011680 0.333622130 0.091379520 C29 C 0.183117440 -0.121209380 0.267518600 C30 C 0.180233920 -0.172360330 0.326404180 C31 C 0.133494580 -0.075819370 0.320225040 C32 C 0.194729680 0.641117790 0.111787710 C33 C 0.215825080 0.746668310 0.095542680 C34 C 0.228496330 0.548508840 0.021956250 C35 C 0.136751680 -0.385648120 -0.023236650 C36 C 0.145901820 -0.491575790 -0.067301810 C37 C 0.180922420 -0.293992560 -0.088839350 H1 H 0.217358650 0.265708850 -0.024870320 H2 H 0.156075710 0.428779370 0.136924740 H3 H 0.201717030 -0.011286080 -0.061300200 H4 H 0.122129110 -0.172638860 0.057866820 H5 H 0.095949100 0.061712030 0.253066620 H6 H 0.185141820 -0.018220990 0.156617980 H7 H 0.063896940 0.196300570 0.177821020 H8 H 0.115554150 0.273918810 -0.006742780 H9 H 0.114787570 -0.062121340 0.343625620 H10 H 0.202583830 -0.140063680 0.247912490 H11 H 0.074921350 0.396098320 -0.051778740 H12 H 0.023716380 0.320430310 0.129831780 H13 H 0.005100580 0.436574960 0.046751380 H14 H 0.151540020 -0.178562260 0.390522250 H15 H 0.175412360 -0.505648010 -0.129488660 H16 H 0.197990690 -0.266483270 -0.116115660 H17 H 0.119551350 -0.423750810 0.001728740 H18 H 0.246881390 0.759981270 0.036954400 H19 H 0.242436140 0.520616560 -0.012605850 H20 H 0.181849690 0.679591100 0.146814160 N1 N 0.153931980 -0.143098400 0.348917270 N2 N 0.024455570 0.400748100 0.044967210 N3 N 0.231864580 0.686812570 0.049000950 N4 N 0.168673020 -0.432192730 -0.098165420 O1 O 0.023823080 0.491810780 -0.048282480 O2 O 0.196828930 -0.234808630 0.357853190 O3 O 0.221352210 0.875160560 0.115891320 O4 O 0.136919460 -0.620026790 -0.080746030 #END data_SH1_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.073 _cell_length_b 19.4069 _cell_length_c 35.7457 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388127950 0.858795080 0.888063090 C2 C 0.446077990 0.911290760 0.906762630 C3 C 0.531988560 0.892401890 0.900734250 C4 C 0.594239140 0.932363070 0.915091240 C5 C 0.573877400 0.992714060 0.936026520 C6 C 0.487550880 1.012049650 0.942206180 C7 C 0.424299180 0.968227570 0.926490630 C8 C 0.450119700 0.807917140 0.870715840 C9 C 0.534463740 0.829105380 0.878659510 C10 C 0.599771410 0.790861560 0.865740750 C11 C 0.584145280 0.730020800 0.844404230 C12 C 0.499420070 0.708377240 0.836299610 C13 C 0.432810820 0.750449860 0.850550900 C14 C 0.327240360 0.824770130 0.915450760 C15 C 0.242467390 0.836535360 0.903620970 C16 C 0.177996110 0.810555420 0.924139190 C17 C 0.194919390 0.771821380 0.957238430 C18 C 0.280083540 0.759768550 0.969315180 C19 C 0.345773770 0.788244350 0.946722660 C20 C 0.329073010 0.891221490 0.859324280 C21 C 0.243589310 0.877228010 0.869253510 C22 C 0.180501940 0.901528810 0.847308970 C23 C 0.199569310 0.940723830 0.814608330 C24 C 0.285458270 0.955010670 0.804438560 C25 C 0.349629990 0.928242470 0.828482450 C26 C 0.303240840 0.993030650 0.772711400 C27 C 0.240230700 1.020096300 0.748447790 C28 C 0.138215410 0.966583030 0.791400570 C29 C 0.295788520 0.722180970 1.001413570 C30 C 0.231244570 0.693447790 1.024255100 C31 C 0.132099760 0.744327540 0.979057920 C32 C 0.468511690 1.070598630 0.962526060 C33 C 0.530592770 1.114834610 0.978380700 C34 C 0.634343140 1.035017300 0.951194910 C35 C 0.484974490 0.649371300 0.815607340 C36 C 0.550447580 0.606850860 0.801193640 C37 C 0.647852750 0.689384340 0.830640370 H1 H 0.659254650 0.919300250 0.910959480 H2 H 0.359577880 0.981843020 0.930813510 H3 H 0.663698200 0.805664550 0.871322220 H4 H 0.369219630 0.735107150 0.844784640 H5 H 0.113770530 0.818668530 0.915856630 H6 H 0.409675830 0.779783680 0.955297990 H7 H 0.115783410 0.891730630 0.854153540 H8 H 0.414043480 0.938379630 0.821335600 H9 H 0.066910820 0.750772780 0.972156930 H10 H 0.358946860 0.712910170 1.010645610 H11 H 0.366954000 1.003956640 0.764891660 H12 H 0.072623850 0.958427460 0.796843390 H13 H 0.112612820 1.022052570 0.743978370 H14 H 0.103429010 0.688148070 1.025875350 H15 H 0.678382190 0.602950350 0.800677140 H16 H 0.712797440 0.701629120 0.835341080 H17 H 0.422153730 0.632808210 0.809418520 H18 H 0.658089730 1.122169190 0.981780940 H19 H 0.700176090 1.024533810 0.947968060 H20 H 0.404464020 1.085452290 0.967286740 N1 N 0.149830230 0.708093160 1.010059870 N2 N 0.157950980 1.003303980 0.760815680 N3 N 0.613394900 1.091479780 0.970771970 N4 N 0.631337260 0.632413860 0.810644320 O1 O 0.248455960 1.054088470 0.719914000 O2 O 0.237605480 0.659657890 1.052954420 O3 O 0.521238850 1.167440130 0.996685800 O4 O 0.545215260 0.554046840 0.782730590 #END data_SH1_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 _cell_length_a 23.9907 _cell_length_b 16.8145 _cell_length_c 20.0244 _cell_angle_alpha 90.0 _cell_angle_beta 146.7118 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.008316870 0.057084320 0.878420170 C2 C -0.085503060 0.037676850 0.826825480 C3 C -0.123320060 -0.040629160 0.772696640 C4 C -0.206905750 -0.069888260 0.721062660 C5 C -0.256467350 -0.022702440 0.720953020 C6 C -0.218835040 0.056162550 0.775266700 C7 C -0.130524980 0.084238740 0.828487110 C8 C 0.020029020 -0.018496330 0.847970020 C9 C -0.058695500 -0.075028150 0.785651170 C10 C -0.062430940 -0.146789340 0.750027960 C11 C 0.011757760 -0.165469990 0.774739980 C12 C 0.091213580 -0.108866360 0.837422470 C13 C 0.091801420 -0.034098860 0.873033840 C14 C -0.003934470 0.132723560 0.824112450 C15 C 0.074975210 0.189245120 0.919300300 C16 C 0.078291930 0.261054730 0.890796860 C17 C 0.003497910 0.279788050 0.766711980 C18 C -0.076143920 0.223192850 0.670423450 C19 C -0.076286390 0.148379760 0.705236690 C20 C 0.102668860 0.076437390 1.014783340 C21 C 0.140250100 0.154780440 1.036054460 C22 C 0.224217950 0.184009400 1.151810200 C23 C 0.274396640 0.136762220 1.251278160 C24 C 0.237009360 0.057858590 1.230566250 C25 C 0.148293240 0.029807680 1.106925750 C26 C 0.286166710 0.012595140 1.327543530 C27 C 0.374533210 0.039499530 1.451189630 C28 C 0.359637340 0.163367700 1.370244780 C29 C -0.148206360 0.241926360 0.550542770 C30 C -0.149303860 0.316063030 0.514142790 C31 C 0.003224990 0.351540040 0.732681620 C32 C -0.267407100 0.101374240 0.774660660 C33 C -0.355370970 0.074447840 0.722135540 C34 C -0.341321840 -0.049329630 0.669977690 C35 C 0.162698030 -0.127554620 0.860916370 C36 C 0.163337890 -0.201642390 0.826178720 C37 C 0.011599710 -0.237177870 0.740758590 H1 H -0.236816040 -0.128517250 0.679812850 H2 H -0.101382420 0.142911640 0.869418400 H3 H -0.120781140 -0.190280810 0.703087470 H4 H 0.150488710 0.008849640 0.919867040 H5 H 0.136768220 0.304541020 0.960591520 H6 H -0.135112610 0.105440080 0.634655220 H7 H 0.253962420 0.242664900 1.170213920 H8 H 0.119334490 -0.028899360 1.089745100 H9 H 0.059687920 0.397148230 0.798370480 H10 H -0.207797570 0.200223620 0.478187580 H11 H 0.258961750 -0.046205330 1.313122890 H12 H 0.392651250 0.221356120 1.394008770 H13 H 0.467692970 0.137618160 1.548907250 H14 H -0.067698890 0.420282110 0.591140700 H15 H 0.081639680 -0.305837000 0.739955570 H16 H -0.044766020 -0.282786850 0.693702620 H17 H 0.222150600 -0.085848600 0.907511690 H18 H -0.448537700 -0.023644070 0.633615830 H19 H -0.374479740 -0.107291220 0.627576470 H20 H -0.240015580 0.160144630 0.814843640 N1 N -0.068074400 0.367576560 0.615242510 N2 N 0.405305800 0.117651600 1.462056890 N3 N -0.386424360 -0.003663940 0.671159580 N4 N 0.082341670 -0.253170600 0.765192680 O1 O 0.423889970 0.005029780 1.543424910 O2 O -0.208649690 0.338983130 0.411930930 O3 O -0.404203320 0.108873430 0.716319920 O4 O 0.222141350 -0.224509300 0.841953680 #END data_SH1_01448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6013 _cell_length_b 13.8528 _cell_length_c 76.5169 _cell_angle_alpha 90.0 _cell_angle_beta 13.7007 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.987035510 0.378253000 0.357756040 C2 C 0.779917220 0.281813590 0.393105230 C3 C 0.800321330 0.255135180 0.371091350 C4 C 0.633427220 0.171295520 0.396427850 C5 C 0.439328790 0.110433400 0.444654830 C6 C 0.417642310 0.136813720 0.467045020 C7 C 0.598164120 0.225871270 0.438815700 C8 C 1.127861640 0.403790970 0.313212060 C9 C 1.013401170 0.329822560 0.322166220 C10 C 1.109791810 0.338262270 0.287050970 C11 C 1.323733690 0.420403460 0.241591230 C12 C 1.439924400 0.495138520 0.232320780 C13 C 1.331179320 0.482843400 0.270505130 C14 C 0.725269430 0.455767270 0.414338660 C15 C 0.886558760 0.489738500 0.400733220 C16 C 0.698637600 0.559250950 0.444963670 C17 C 0.342986390 0.597968490 0.504517340 C18 C 0.178927370 0.564132050 0.518540780 C19 C 0.388148910 0.490798840 0.470356520 C20 C 1.315086460 0.371617280 0.310372140 C21 C 1.247717270 0.438208090 0.337072560 C22 C 1.506027320 0.444049850 0.302647530 C23 C 1.841855120 0.384086540 0.240318650 C24 C 1.911579140 0.316896070 0.213133740 C25 C 1.630704470 0.313516640 0.251334020 C26 C 2.237723010 0.259140350 0.152731290 C27 C 2.520406890 0.261480940 0.114012000 C28 C 2.112708920 0.386984650 0.203390210 C29 C -0.165664100 0.602115420 0.576362030 C30 C -0.378002280 0.675112430 0.624895580 C31 C 0.140651370 0.668424940 0.550991380 C32 C 0.228925640 0.077358260 0.513779570 C33 C 0.047571880 -0.011523890 0.542433840 C34 C 0.265349990 0.024803890 0.471960220 C35 C 1.647094490 0.574394570 0.188162700 C36 C 1.757918290 0.587881420 0.149735240 C37 C 1.429032960 0.432640170 0.204774900 H1 H 0.644692430 0.149624490 0.380717070 H2 H 0.584916260 0.246708490 0.454918960 H3 H 1.027301320 0.283709940 0.292869220 H4 H 1.415312980 0.537851830 0.264245030 H5 H 0.813679500 0.585989300 0.435913570 H6 H 0.270168220 0.464681170 0.479980190 H7 H 1.462101910 0.493469350 0.321618100 H8 H 1.677941100 0.263848110 0.231833290 H9 H 0.241571890 0.697801940 0.544589300 H10 H -0.290235120 0.577437440 0.587271430 H11 H 2.292346650 0.208887910 0.132055580 H12 H 2.083914560 0.434851660 0.219854490 H13 H 2.622851080 0.332324320 0.118199190 H14 H -0.339562360 0.755141380 0.640358840 H15 H 1.706211530 0.519020370 0.135607300 H16 H 1.354633650 0.380578950 0.208546410 H17 H 1.734987500 0.630427440 0.180893070 H18 H -0.041941520 -0.093642960 0.536986940 H19 H 0.267473580 -0.000438620 0.458161890 H20 H 0.211130610 0.096319370 0.530779500 N1 N -0.193281340 0.703553010 0.606587780 N2 N 2.425985310 0.329731800 0.144909530 N3 N 0.084687860 -0.031045210 0.517251250 N4 N 1.630366020 0.510638710 0.162362240 O1 O 2.817097040 0.214250670 0.060447150 O2 O -0.682764320 0.713713670 0.677344840 O3 O -0.125888010 -0.069401040 0.583743690 O4 O 1.939372740 0.654383370 0.109556120 #END data_SH1_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 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.0417 _cell_length_b 14.3156 _cell_length_c 22.4283 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889195780 0.236203780 0.572370650 C2 C 0.866561110 0.318391910 0.609565870 C3 C 0.907261330 0.395115100 0.607721020 C4 C 0.895561890 0.475735990 0.638000770 C5 C 0.843015410 0.483616180 0.671373340 C6 C 0.801845420 0.406687900 0.673433490 C7 C 0.816204100 0.323270700 0.640763250 C8 C 0.947163220 0.274188110 0.549093710 C9 C 0.956614870 0.368050240 0.570688740 C10 C 1.005893130 0.415231060 0.555211150 C11 C 1.047841370 0.371289620 0.517669410 C12 C 1.038623070 0.276835390 0.495765600 C13 C 0.986008030 0.230143200 0.513366330 C14 C 0.895550810 0.145622990 0.608297060 C15 C 0.861133150 0.072170980 0.581809510 C16 C 0.860511060 -0.014796230 0.606862890 C17 C 0.894001760 -0.032533610 0.659220180 C18 C 0.928749060 0.041051260 0.686124330 C19 C 0.927916080 0.131445330 0.658015210 C20 C 0.847493210 0.206622310 0.522528370 C21 C 0.831704050 0.109523730 0.529291560 C22 C 0.794717950 0.068707170 0.489456250 C23 C 0.771848190 0.122492550 0.441263140 C24 C 0.787546150 0.220254210 0.434171550 C25 C 0.826667850 0.259950420 0.477328350 C26 C 0.765144610 0.271717850 0.387342700 C27 C 0.726158740 0.233434540 0.343964420 C28 C 0.734249260 0.084774730 0.399665300 C29 C 0.961030240 0.023130440 0.736828430 C30 C 0.962400360 -0.066360110 0.765432370 C31 C 0.894990560 -0.119208590 0.686428710 C32 C 0.751085690 0.415042480 0.705894730 C33 C 0.736052150 0.497486450 0.738686020 C34 C 0.828973290 0.563550590 0.702849350 C35 C 1.079522660 0.234926710 0.459426590 C36 C 1.132135010 0.280278320 0.441441270 C37 C 1.098468700 0.415760840 0.500609600 H1 H 0.925417160 0.534373220 0.637331300 H2 H 0.786014360 0.265185500 0.641784370 H3 H 1.014021330 0.485786130 0.570837060 H4 H 0.978396510 0.159669990 0.497460840 H5 H 0.835021100 -0.071158960 0.587836770 H6 H 0.953561610 0.187176000 0.677458000 H7 H 0.782181770 -0.004095870 0.493546420 H8 H 0.838863440 0.332756530 0.472744730 H9 H 0.870427710 -0.178008200 0.669422800 H10 H 0.987042380 0.077407320 0.757202890 H11 H 0.776549570 0.344529820 0.381659940 H12 H 0.720245380 0.012568190 0.401522940 H13 H 0.685871910 0.108819000 0.324518010 H14 H 0.927362970 -0.197620060 0.755290070 H15 H 1.174141830 0.405832640 0.452979060 H16 H 1.108871320 0.486134000 0.514846500 H17 H 1.073083110 0.164651820 0.442882540 H18 H 0.769299310 0.627847000 0.756794770 H19 H 0.857097470 0.624205270 0.703787130 H20 H 0.720150600 0.358205170 0.707720290 N1 N 0.926898350 -0.133919650 0.735653900 N2 N 0.713392670 0.137014700 0.354778560 N3 N 0.779233470 0.569031760 0.733871410 N4 N 1.137174290 0.372741070 0.465245410 O1 O 0.703794060 0.271847930 0.301082000 O2 O 0.989057660 -0.090156390 0.810009330 O3 O 0.692809290 0.512712640 0.768685370 O4 O 1.171082150 0.250434480 0.409759510 #END data_SH1_01450 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2172 _cell_length_b 13.4203 _cell_length_c 21.3113 _cell_angle_alpha 75.1995 _cell_angle_beta 146.9683 _cell_angle_gamma 110.9984 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334267480 0.744003270 0.188274050 C2 C 0.488256030 0.851309700 0.258937650 C3 C 0.497022120 0.886143910 0.322484740 C4 C 0.625141070 0.980313680 0.391385500 C5 C 0.749878600 1.043856630 0.400120120 C6 C 0.741878420 1.009305910 0.336419780 C7 C 0.604399140 0.909476840 0.265047120 C8 C 0.256045700 0.721289720 0.218254580 C9 C 0.354841310 0.806525120 0.297579400 C10 C 0.307292050 0.802318690 0.335710550 C11 C 0.159804810 0.713402150 0.296766530 C12 C 0.059746140 0.627320610 0.216929290 C13 C 0.115198410 0.635561600 0.179336960 C14 C 0.178328110 0.748284160 0.058359170 C15 C 0.170406050 0.670227470 0.017803970 C16 C 0.040822810 0.660501760 -0.095927680 C17 C -0.086301140 0.727772950 -0.174164840 C18 C -0.079162760 0.806510560 -0.133968350 C19 C 0.059953930 0.813588510 -0.013341500 C20 C 0.414489100 0.655141010 0.217561440 C21 C 0.315020410 0.613195220 0.115289780 C22 C 0.364121880 0.533003210 0.122007780 C23 C 0.513924040 0.491087290 0.230432340 C24 C 0.614669120 0.532905610 0.333730250 C25 C 0.557483250 0.617366530 0.322048650 C26 C 0.759553970 0.491750750 0.438313550 C27 C 0.818464870 0.407720620 0.451629960 C28 C 0.569535470 0.409968930 0.242224290 C29 C -0.202937830 0.871259770 -0.210460850 C30 C -0.342301510 0.865390570 -0.330782380 C31 C -0.220258890 0.721360230 -0.290130920 C32 C 0.863315640 1.071454490 0.345480940 C33 C 1.001028290 1.171015260 0.416050620 C34 C 0.882234580 1.139820520 0.468521970 C35 C -0.082862750 0.541564760 0.179757170 C36 C -0.140015810 0.531969830 0.216209720 C37 C 0.105862490 0.705021890 0.332543970 H1 H 0.634570800 1.008259340 0.440000880 H2 H 0.596404520 0.882435240 0.216918370 H3 H 0.379321710 0.865305220 0.395299280 H4 H 0.042143980 0.572115680 0.119795670 H5 H 0.031985540 0.602510080 -0.128558400 H6 H 0.067365980 0.871854260 0.018192850 H7 H 0.291631690 0.500115280 0.046468520 H8 H 0.631003880 0.649531490 0.398160690 H9 H -0.235552580 0.665027360 -0.327487500 H10 H -0.198814280 0.930113090 -0.181431360 H11 H 0.835446030 0.522309020 0.515716770 H12 H 0.502339820 0.374127930 0.169868650 H13 H 0.750776850 0.312662120 0.353146520 H14 H -0.435733730 0.780416000 -0.446583970 H15 H -0.071974800 0.614982260 0.321156060 H16 H 0.172691740 0.765434170 0.391882270 H17 H -0.158222280 0.477077070 0.120340770 H18 H 1.094308970 1.268157680 0.525421570 H19 H 0.898010890 1.171640860 0.518918650 H20 H 0.858535070 1.046469950 0.298439100 N1 N -0.338065310 0.785656290 -0.361779170 N2 N 0.710965210 0.372075620 0.345300640 N3 N 0.997790600 1.197970390 0.475106570 N4 N -0.033369950 0.620455830 0.294515030 O1 O 0.943512940 0.365380690 0.538930410 O2 O -0.458122120 0.918023080 -0.405839740 O3 O 1.114801150 1.232181670 0.430657440 O4 O -0.263014330 0.460529870 0.189351080 #END data_SH1_01451 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4931 _cell_length_b 17.0123 _cell_length_c 28.4443 _cell_angle_alpha 90.0 _cell_angle_beta 105.1716 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.742467710 0.258204110 0.091559060 C2 C 0.622238520 0.244800110 0.048160400 C3 C 0.501667980 0.252424750 0.063288200 C4 C 0.382311950 0.242690410 0.030167480 C5 C 0.377568120 0.224982430 -0.019331450 C6 C 0.498511450 0.217223550 -0.034823540 C7 C 0.621708020 0.228038430 0.001476250 C8 C 0.677675630 0.274293240 0.133079890 C9 C 0.535613290 0.270489540 0.115286460 C10 C 0.458200270 0.283078050 0.146412110 C11 C 0.518458580 0.299969790 0.196475310 C12 C 0.661377140 0.303892040 0.214644390 C13 C 0.738502220 0.290171180 0.180376450 C14 C 0.838175790 0.188351340 0.101603090 C15 C 0.968234260 0.213001010 0.099377590 C16 C 1.069029470 0.159734810 0.107255470 C17 C 1.045032100 0.079813750 0.117673770 C18 C 0.914388240 0.054578710 0.119975630 C19 C 0.811575730 0.112970150 0.111396040 C20 C 0.831773150 0.325377240 0.083379680 C21 C 0.964312850 0.296906160 0.088216990 C22 C 1.060265160 0.347310090 0.082303460 C23 C 1.028757590 0.428041130 0.071341160 C24 C 0.895578050 0.457118460 0.066419450 C25 C 0.798091520 0.401641580 0.073000800 C26 C 0.866110430 0.535414820 0.055790030 C27 C 0.961787510 0.591488270 0.049110830 C28 C 1.121946570 0.481620470 0.064973270 C29 C 0.892209520 -0.022963290 0.130096420 C30 C 0.993265980 -0.081902480 0.138730300 C31 C 1.143369360 0.023447670 0.125953780 C32 C 0.492810410 0.200053210 -0.082850050 C33 C 0.371162350 0.189085370 -0.119485660 C34 C 0.259551830 0.214524010 -0.054371080 C35 C 0.718731490 0.320300580 0.263196330 C36 C 0.643616320 0.334116380 0.297836830 C37 C 0.444927670 0.313195840 0.229574060 H1 H 0.290331620 0.248109380 0.040603450 H2 H 0.712909010 0.222477260 -0.009413440 H3 H 0.351276590 0.280554010 0.133958540 H4 H 0.845232110 0.292854780 0.193271320 H5 H 1.167605780 0.176752600 0.105787100 H6 H 0.713514090 0.095224930 0.112960560 H7 H 1.160566220 0.327396350 0.085747590 H8 H 0.698246580 0.422273410 0.069471540 H9 H 1.243523700 0.037043710 0.124956710 H10 H 0.795343280 -0.042353120 0.131896870 H11 H 0.767298410 0.557658000 0.052048590 H12 H 1.223502360 0.465086170 0.067974960 H13 H 1.158416550 0.596062180 0.050065860 H14 H 1.190608120 -0.092214160 0.141693030 H15 H 0.449618080 0.338571180 0.300454530 H16 H 0.337964970 0.311415410 0.219215400 H17 H 0.825007640 0.323354780 0.277091230 H18 H 0.171136910 0.190336740 -0.126096930 H19 H 0.164779350 0.219232240 -0.046057930 H20 H 0.582238790 0.194155140 -0.094760830 N1 N 1.117994130 -0.051317580 0.135679010 N2 N 1.089537630 0.557227450 0.054676330 N3 N 0.258025480 0.197901020 -0.100673470 N4 N 0.504244940 0.328972400 0.276463230 O1 O 0.947270270 0.661519390 0.039696440 O2 O 0.985279790 -0.151606980 0.147912170 O3 O 0.354144740 0.173867140 -0.162670980 O4 O 0.683132380 0.348994570 0.341248700 #END data_SH1_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 22.4564 _cell_length_b 17.8859 _cell_length_c 53.1525 _cell_angle_alpha 90.0 _cell_angle_beta 22.6794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084216690 0.823199940 0.156508280 C2 C 0.160724100 0.893704720 0.137380370 C3 C 0.218564020 0.940088940 0.094671170 C4 C 0.291318810 1.005948000 0.071681870 C5 C 0.309749580 1.028540570 0.090087720 C6 C 0.251827160 0.982145870 0.133058410 C7 C 0.176036470 0.913294350 0.155944670 C8 C 0.104550800 0.834278300 0.120161100 C9 C 0.184158340 0.903702810 0.084130620 C10 C 0.214397100 0.924605280 0.048120340 C11 C 0.166928400 0.877529800 0.046352500 C12 C 0.086756000 0.807575290 0.082491990 C13 C 0.057694360 0.788098290 0.119669880 C14 C 0.156603400 0.750500260 0.138041060 C15 C 0.041046290 0.704989590 0.195335440 C16 C 0.080962030 0.637473890 0.189876730 C17 C 0.237130990 0.612284490 0.127370160 C18 C 0.354058020 0.657786740 0.069488900 C19 C 0.306079720 0.728465280 0.077856980 C20 C -0.085020900 0.814329130 0.230459690 C21 C -0.106907720 0.744075350 0.251927060 C22 C -0.249800370 0.724852600 0.316392690 C23 C -0.376919530 0.774507370 0.362247910 C24 C -0.355765390 0.845308540 0.340999160 C25 C -0.202951940 0.862933580 0.272558470 C26 C -0.479651600 0.892996020 0.385813240 C27 C -0.632539430 0.876425050 0.454106690 C28 C -0.523978160 0.757905680 0.428051540 C29 C 0.504972620 0.632865440 0.009182970 C30 C 0.554894380 0.562707960 -0.000104120 C31 C 0.283946250 0.544449460 0.119007270 C32 C 0.270296780 1.004542680 0.150577480 C33 C 0.345397530 1.072855590 0.128293970 C34 C 0.382443740 1.094606340 0.068268960 C35 C 0.041272310 0.762397320 0.080452050 C36 C 0.069172740 0.780841150 0.043734090 C37 C 0.194513800 0.895918400 0.010730100 H1 H 0.335800730 1.041791130 0.039542640 H2 H 0.132094440 0.877982200 0.188033080 H3 H 0.274008850 0.976469210 0.020626330 H4 H -0.001954350 0.736135080 0.146926470 H5 H -0.003644920 0.602239080 0.232156650 H6 H 0.391703890 0.763154900 0.035238180 H7 H -0.269283400 0.672414380 0.333762900 H8 H -0.185002210 0.915490040 0.255820370 H9 H 0.204595330 0.507002100 0.159415920 H10 H 0.592884770 0.666298600 -0.034203450 H11 H -0.465154210 0.945825440 0.370509610 H12 H -0.550197800 0.706430450 0.448141590 H13 H -0.748761550 0.793063200 0.518213750 H14 H 0.464919650 0.472389240 0.053951340 H15 H 0.169250210 0.864477570 -0.016277440 H16 H 0.253488040 0.946927080 -0.017621940 H17 H -0.018467900 0.710218770 0.107171500 H18 H 0.451577910 1.162952130 0.070154210 H19 H 0.429059610 1.132549590 0.036133400 H20 H 0.227609560 0.970427240 0.182535390 N1 N 0.431648930 0.522154610 0.059624620 N2 N -0.641437140 0.805672920 0.470101480 N3 N 0.398180050 1.114466410 0.086367460 N4 N 0.148542900 0.850573020 0.009954270 O1 O -0.749853510 0.913936870 0.497861060 O2 O 0.683985600 0.535121070 -0.050603130 O3 O 0.368181080 1.098190020 0.140436550 O4 O 0.034636450 0.745582220 0.038330120 #END data_SH1_01453 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.2126 _cell_length_b 11.1931 _cell_length_c 36.1854 _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 0.431615880 0.720327110 0.374850130 C2 C 0.492322290 0.786057820 0.364051070 C3 C 0.545678440 0.706129370 0.366214190 C4 C 0.604667040 0.746612330 0.357703210 C5 C 0.613193700 0.868047930 0.346696690 C6 C 0.559712810 0.949010750 0.344455140 C7 C 0.498553860 0.901964180 0.353704810 C8 C 0.456005770 0.594341330 0.383410810 C9 C 0.523440240 0.588732920 0.378066420 C10 C 0.554951150 0.484165490 0.384198220 C11 C 0.520893370 0.380814500 0.395880990 C12 C 0.453018150 0.385789800 0.401317380 C13 C 0.422043660 0.498076310 0.394490270 C14 C 0.396964260 0.778309340 0.407440000 C15 C 0.333518230 0.810336500 0.396819500 C16 C 0.294248190 0.863472870 0.421818390 C17 C 0.316265720 0.887039210 0.458389150 C18 C 0.380061940 0.855045870 0.469276550 C19 C 0.419563010 0.799270070 0.441911490 C20 C 0.381174950 0.722623170 0.344491520 C21 C 0.323850520 0.776241990 0.358273540 C22 C 0.272634490 0.787257170 0.335645770 C23 C 0.276143090 0.745568430 0.298408810 C24 C 0.333680070 0.691504740 0.284345410 C25 C 0.386298210 0.681967090 0.309296860 C26 C 0.336579990 0.651436880 0.248234910 C27 C 0.284716320 0.660170620 0.222998300 C28 C 0.225769850 0.754480000 0.274304190 C29 C 0.400913690 0.878256160 0.504766000 C30 C 0.362298980 0.933693220 0.532371560 C31 C 0.278554280 0.940577160 0.484802110 C32 C 0.568490860 1.066454900 0.333768930 C33 C 0.628983330 1.114882820 0.324461870 C34 C 0.671815520 0.913780020 0.337778110 C35 C 0.420485030 0.285173120 0.412633940 C36 C 0.450490290 0.172667110 0.419564360 C37 C 0.550370860 0.272703250 0.402488420 H1 H 0.645512970 0.688384470 0.359109060 H2 H 0.458122580 0.961042360 0.352188030 H3 H 0.605585280 0.477608860 0.380383020 H4 H 0.371442160 0.503469250 0.398402340 H5 H 0.246388010 0.888404610 0.414532350 H6 H 0.467285340 0.774797900 0.449532650 H7 H 0.229030210 0.827195340 0.345326080 H8 H 0.429593060 0.641879600 0.299291690 H9 H 0.230432980 0.967343060 0.479097380 H10 H 0.448308230 0.854792340 0.513151700 H11 H 0.379177810 0.611064800 0.237492930 H12 H 0.181124010 0.793507130 0.282437980 H13 H 0.193269310 0.721423260 0.221946340 H14 H 0.272557010 1.000938370 0.538168290 H15 H 0.539128250 0.098088330 0.418236780 H16 H 0.600755590 0.260930050 0.399140870 H17 H 0.369962900 0.287917870 0.416761770 H18 H 0.721568940 1.061137520 0.321029520 H19 H 0.714214120 0.859850500 0.338685750 H20 H 0.529003860 1.127451770 0.332009440 N1 N 0.300502710 0.961680000 0.518998890 N2 N 0.230396360 0.714523630 0.239412500 N3 N 0.678457260 1.028399030 0.327513380 N4 N 0.517150620 0.176909590 0.413455580 O1 O 0.281841560 0.628130920 0.190762440 O2 O 0.375523990 0.958413540 0.564333630 O3 O 0.642329380 1.216311910 0.314733510 O4 O 0.426798710 0.078578330 0.429569790 #END data_SH1_01454 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.8844 _cell_length_b 21.2721 _cell_length_c 20.8432 _cell_angle_alpha 90.0 _cell_angle_beta 140.8973 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697468790 0.649530740 0.715533080 C2 C 0.651494510 0.708449470 0.653042340 C3 C 0.711941050 0.764022310 0.715646460 C4 C 0.684390130 0.821916940 0.674885780 C5 C 0.595736630 0.827105500 0.570342450 C6 C 0.534531930 0.771379540 0.506868570 C7 C 0.566822250 0.711494640 0.553459530 C8 C 0.790611430 0.677394460 0.820496080 C9 C 0.797134680 0.745006140 0.818185630 C10 C 0.874849000 0.779404200 0.904118370 C11 C 0.949333520 0.748178110 0.995913600 C12 C 0.943257320 0.680142920 0.998810830 C13 C 0.859898380 0.646068810 0.906233530 C14 C 0.571658610 0.610882650 0.671263500 C15 C 0.577774440 0.547460950 0.649995930 C16 C 0.475333060 0.504907870 0.609965830 C17 C 0.362583680 0.523482300 0.589377630 C18 C 0.355741890 0.587232640 0.610593140 C19 C 0.466238540 0.630267380 0.652734660 C20 C 0.776105260 0.601399880 0.717309950 C21 C 0.702961320 0.541654830 0.678188240 C22 C 0.755193530 0.491926880 0.672987530 C23 C 0.882124120 0.499385580 0.706356930 C24 C 0.956316880 0.559376300 0.745822280 C25 C 0.896938650 0.610288230 0.749731370 C26 C 1.079156930 0.566097650 0.777927490 C27 C 1.139836460 0.515982510 0.774612000 C28 C 0.939691650 0.450668140 0.702790910 C29 C 0.246095300 0.604734610 0.590376300 C30 C 0.135192500 0.562575900 0.548443750 C31 C 0.256138650 0.482367710 0.548912800 C32 C 0.448800920 0.776929080 0.405705700 C33 C 0.415470250 0.836109120 0.358005950 C34 C 0.564316080 0.884488490 0.525140450 C35 C 1.015801490 0.650367000 1.088111680 C36 C 1.099283880 0.683477520 1.180978390 C37 C 1.029570040 0.780639530 1.085085030 H1 H 0.728494970 0.864378360 0.720284920 H2 H 0.522117020 0.669424840 0.507290880 H3 H 0.881466820 0.830235960 0.904385380 H4 H 0.854131190 0.595301610 0.906956360 H5 H 0.477499310 0.456990030 0.593299680 H6 H 0.462869200 0.678009590 0.669039570 H7 H 0.702258120 0.446565250 0.643912720 H8 H 0.950838910 0.655369680 0.778949630 H9 H 0.252874070 0.434019500 0.530786720 H10 H 0.240020840 0.652064310 0.605892490 H11 H 1.135194130 0.610546500 0.807424580 H12 H 0.891463050 0.404408320 0.674525240 H13 H 1.100641580 0.423079740 0.731785710 H14 H 0.073817980 0.470694300 0.500665070 H15 H 1.157060260 0.774196530 1.235303490 H16 H 1.039988700 0.831364990 1.089830870 H17 H 1.011980310 0.599752160 1.091086340 H18 H 0.458131170 0.930204100 0.394133990 H19 H 0.605329370 0.928384900 0.566707470 H20 H 0.402721460 0.735751020 0.357800070 N1 N 0.151349720 0.501120070 0.530316570 N2 N 1.059235070 0.459018220 0.734681960 N3 N 0.480582440 0.887978840 0.426613610 N4 N 1.098558300 0.750043640 1.170341690 O1 O 1.246939780 0.516425500 0.800657590 O2 O 0.033821090 0.572688020 0.527555960 O3 O 0.341640740 0.846669010 0.270031140 O4 O 1.167353310 0.662366290 1.263777280 #END data_SH1_01455 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.8568 _cell_length_b 25.4047 _cell_length_c 14.3662 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775811050 0.657773220 0.109398290 C2 C 0.718199120 0.639728320 0.088359590 C3 C 0.701614740 0.599888500 0.154146460 C4 C 0.651419170 0.578278370 0.148014210 C5 C 0.615586320 0.595276520 0.076379140 C6 C 0.631998500 0.635358710 0.009921450 C7 C 0.685292340 0.656884220 0.019388960 C8 C 0.790350900 0.623983650 0.194215860 C9 C 0.745794230 0.590249920 0.218969630 C10 C 0.750184600 0.556732710 0.292931440 C11 C 0.798943060 0.555282170 0.345421770 C12 C 0.843956890 0.589119360 0.320915760 C13 C 0.837295860 0.623715960 0.242394680 C14 C 0.814406780 0.650312490 0.027157880 C15 C 0.838338090 0.700048860 0.001380820 C16 C 0.874140300 0.702358930 -0.070640340 C17 C 0.887701130 0.655439240 -0.120080230 C18 C 0.863777790 0.605239670 -0.094524330 C19 C 0.826287100 0.604918650 -0.018149000 C20 C 0.780274950 0.717075450 0.127851860 C21 C 0.817436540 0.740930570 0.063036970 C22 C 0.827412740 0.793754210 0.067193040 C23 C 0.800944530 0.825115740 0.135792550 C24 C 0.763492630 0.801379570 0.201258830 C25 C 0.754379660 0.745571100 0.193975990 C26 C 0.738067560 0.832112000 0.267417460 C27 C 0.746620450 0.887701100 0.275729740 C28 C 0.809522120 0.878740460 0.143143890 C29 C 0.877190860 0.560032220 -0.142857540 C30 C 0.914406470 0.559576320 -0.219044390 C31 C 0.923687070 0.655484940 -0.193496120 C32 C 0.596984960 0.651535490 -0.059195540 C33 C 0.543805310 0.630572310 -0.069721300 C34 C 0.564346850 0.574753680 0.066913020 C35 C 0.890997680 0.587407590 0.372217990 C36 C 0.898374260 0.553242490 0.450565820 C37 C 0.805595350 0.522135360 0.420909400 H1 H 0.637991650 0.548294690 0.196564140 H2 H 0.698224400 0.686817710 -0.029547010 H3 H 0.717307940 0.530995610 0.312954500 H4 H 0.870439090 0.649233360 0.223092920 H5 H 0.892673890 0.739223620 -0.091378170 H6 H 0.808041520 0.567840080 0.001888310 H7 H 0.855146070 0.812624070 0.019317260 H8 H 0.726584530 0.727188520 0.242223170 H9 H 0.943401650 0.691087670 -0.217217150 H10 H 0.859617500 0.522469620 -0.124393330 H11 H 0.710119950 0.814836720 0.316470160 H12 H 0.836734160 0.899665340 0.097273920 H13 H 0.790582340 0.946535440 0.213226650 H14 H 0.962101230 0.611148350 -0.292459530 H15 H 0.856434830 0.497189140 0.524226870 H16 H 0.774182510 0.495606390 0.444041590 H17 H 0.924740400 0.612426770 0.354563690 H18 H 0.494023730 0.576230190 -0.007562170 H19 H 0.548798170 0.544764720 0.113323560 H20 H 0.608800200 0.681343260 -0.109008480 N1 N 0.935704390 0.610749480 -0.238764870 N2 N 0.784063600 0.907281030 0.208351470 N3 N 0.531485740 0.591478180 -0.001148270 N4 N 0.851911150 0.521597750 0.469043010 O1 O 0.726591270 0.918594610 0.330941580 O2 O 0.929193850 0.522380570 -0.266503830 O3 O 0.509636990 0.641744610 -0.127588580 O4 O 0.937780620 0.548368320 0.500663710 #END data_SH1_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 31.1694 _cell_length_b 13.2914 _cell_length_c 18.0611 _cell_angle_alpha 90.0 _cell_angle_beta 93.8035 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113656640 0.171126600 0.692044640 C2 C 0.084312850 0.081546650 0.671021120 C3 C 0.104831230 -0.011583780 0.694677360 C4 C 0.084185450 -0.101073810 0.681400710 C5 C 0.042334700 -0.101924350 0.644105390 C6 C 0.021482080 -0.008487730 0.620136870 C7 C 0.044590950 0.083764010 0.635460250 C8 C 0.153118900 0.119203370 0.730226810 C9 C 0.146962240 0.011474830 0.730935360 C10 C 0.178370920 -0.049523330 0.762459720 C11 C 0.217187640 -0.006216950 0.794597480 C12 C 0.223610060 0.102145710 0.794088700 C13 C 0.189544690 0.163099060 0.760188220 C14 C 0.124331210 0.235510780 0.625237500 C15 C 0.111026460 0.338397470 0.635618030 C16 C 0.117542610 0.408817800 0.582432090 C17 C 0.137528950 0.380129890 0.516747790 C18 C 0.151006950 0.276718700 0.505920630 C19 C 0.143411690 0.205412110 0.563603040 C20 C 0.092851680 0.248241590 0.741692940 C21 C 0.091748990 0.346192430 0.706926530 C22 C 0.074444870 0.426245840 0.741845800 C23 C 0.057510720 0.412482510 0.812690050 C24 C 0.058510760 0.314119030 0.848021460 C25 C 0.077090060 0.232235600 0.808936720 C26 C 0.042018090 0.301606890 0.916638610 C27 C 0.023401770 0.382180260 0.956372030 C28 C 0.039619520 0.490827160 0.850513810 C29 C 0.170337380 0.249731060 0.442104290 C30 C 0.178158440 0.319621240 0.384098000 C31 C 0.144918440 0.448265640 0.461141700 C32 C -0.019053180 -0.010154630 0.584053110 C33 C -0.042545610 -0.101202800 0.568314150 C34 C 0.019971130 -0.190282340 0.629220840 C35 C 0.261322930 0.143315240 0.825371680 C36 C 0.295578540 0.083878990 0.859352210 C37 C 0.250030800 -0.064354850 0.827236250 H1 H 0.098897810 -0.172058770 0.698604000 H2 H 0.029540780 0.154178760 0.617995130 H3 H 0.174536300 -0.130658130 0.763710570 H4 H 0.193767680 0.244060460 0.759291240 H5 H 0.107843340 0.486585450 0.588889960 H6 H 0.153246100 0.127945840 0.556486310 H7 H 0.073230890 0.500581490 0.716916770 H8 H 0.078116300 0.158341480 0.834439400 H9 H 0.135927010 0.526802190 0.464579390 H10 H 0.180491830 0.172968760 0.433503330 H11 H 0.042603570 0.228712780 0.943418520 H12 H 0.037543020 0.566560240 0.828341230 H13 H 0.010872280 0.533522590 0.944397060 H14 H 0.169072560 0.469591310 0.359482870 H15 H 0.310094830 -0.064748440 0.880834870 H16 H 0.247983750 -0.145638360 0.830080410 H17 H 0.266425910 0.223873500 0.825285980 H18 H -0.035507160 -0.253924320 0.583364260 H19 H 0.033052450 -0.263284890 0.645086340 H20 H -0.034860350 0.058960550 0.565985120 N1 N 0.163788120 0.419184910 0.399931570 N2 N 0.023922780 0.475713820 0.917092090 N3 N -0.019360710 -0.188850530 0.594036310 N4 N 0.286203260 -0.021589420 0.857054430 O1 O 0.007958720 0.380066410 1.016791150 O2 O 0.194828460 0.304524990 0.325764050 O3 O -0.078242330 -0.111802200 0.537067440 O4 O 0.330044810 0.111683660 0.888499420 #END data_SH1_01457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.9394 _cell_length_b 14.467 _cell_length_c 24.9915 _cell_angle_alpha 135.437 _cell_angle_beta 37.6041 _cell_angle_gamma 115.9439 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015688460 0.749360030 0.735664230 C2 C 0.059654260 0.753571980 0.773949380 C3 C 0.103534770 0.875364820 0.812120230 C4 C 0.147156250 0.899510670 0.850081000 C5 C 0.149086680 0.803868390 0.851753850 C6 C 0.105065870 0.681066180 0.813470760 C7 C 0.060019220 0.660388720 0.774291590 C8 C 0.039153140 0.881742880 0.756046420 C9 C 0.090972260 0.953853030 0.801165220 C10 C 0.119066400 1.074976650 0.825593910 C11 C 0.096922410 1.129624300 0.806303560 C12 C 0.044791340 1.057616760 0.760910760 C13 C 0.016828530 0.930402860 0.736573290 C14 C 0.102962020 0.618671240 0.608275480 C15 C 0.008197070 0.545875450 0.604664080 C16 C 0.063884850 0.426023150 0.499281760 C17 C 0.215863360 0.373397340 0.393104380 C18 C 0.311903460 0.446110450 0.396057870 C19 C 0.247854970 0.571910710 0.509305800 C20 C -0.139029900 0.743444400 0.804401770 C21 C -0.139982760 0.622275540 0.724759360 C22 C -0.267382550 0.596815870 0.767762610 C23 C -0.399128300 0.690455100 0.891536340 C24 C -0.399006610 0.812621720 0.972227160 C25 C -0.261951780 0.834759640 0.922484410 C26 C -0.527208600 0.902635570 1.091948250 C27 C -0.664623920 0.882327290 1.143075050 C28 C -0.531121610 0.669767170 0.939865100 C29 C 0.458929020 0.394255650 0.292711950 C30 C 0.524637920 0.269242960 0.179210200 C31 C 0.278048470 0.252629040 0.284051410 C32 C 0.107354550 0.589092220 0.815429810 C33 C 0.151845290 0.607917160 0.854113590 C34 C 0.192244690 0.823139820 0.889282950 C35 C 0.023699240 1.111445450 0.742556180 C36 C 0.050932350 1.237878820 0.766251790 C37 C 0.123595980 1.251757420 0.829493010 H1 H 0.180637100 0.990208080 0.879203590 H2 H 0.026812690 0.569380180 0.745426770 H3 H 0.158062080 1.131134100 0.859551360 H4 H -0.022093880 0.875274340 0.702672240 H5 H -0.004971570 0.369384810 0.494185480 H6 H 0.317805640 0.627530630 0.513220630 H7 H -0.271015840 0.506550420 0.709805740 H8 H -0.259773910 0.925333890 0.981320760 H9 H 0.214684190 0.191853330 0.273634820 H10 H 0.531352380 0.447579360 0.293937230 H11 H -0.528313290 0.993861780 1.152765800 H12 H -0.541277330 0.581546630 0.886328640 H13 H -0.749571390 0.743584580 1.091282460 H14 H 0.465989010 0.116977970 0.106092870 H15 H 0.121631860 1.390286590 0.827737190 H16 H 0.162614670 1.312133480 0.863441910 H17 H -0.015066780 1.058669240 0.708799460 H18 H 0.224770610 0.746399190 0.917547870 H19 H 0.226748810 0.911701170 0.919300330 H20 H 0.074801590 0.497379030 0.787127740 N1 N 0.421366660 0.205526100 0.185589740 N2 N -0.653376900 0.759557410 1.056646250 N3 N 0.192999320 0.731459270 0.889917100 N4 N 0.101792930 1.300764850 0.810523680 O1 O -0.783916680 0.954241620 1.246649510 O2 O 0.652129410 0.213935530 0.082773300 O3 O 0.158227420 0.534241110 0.859652510 O4 O 0.036372690 1.294927390 0.753561540 #END data_SH1_01458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 9.1452 _cell_length_b 36.365 _cell_length_c 9.628 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.991184740 0.123830560 0.248664430 C2 C 1.040962750 0.154099400 0.349011210 C3 C 1.022138600 0.142237670 0.491111520 C4 C 1.059868130 0.165117060 0.597773540 C5 C 1.117820950 0.200712320 0.567944560 C6 C 1.137080660 0.212838370 0.425180510 C7 C 1.095672620 0.187699410 0.316580950 C8 C 0.941927340 0.093421490 0.348635730 C9 C 0.961505140 0.105081680 0.490882010 C10 C 0.924323600 0.082052270 0.597258460 C11 C 0.866196920 0.046501380 0.566983440 C12 C 0.846185320 0.034577920 0.424069610 C13 C 0.887033700 0.059869200 0.315784880 C14 C 0.870299520 0.136356060 0.148904400 C15 C 0.916735050 0.131645810 0.006576690 C16 C 0.825204130 0.141151030 -0.099637510 C17 C 0.683814730 0.155717640 -0.069112410 C18 C 0.636328360 0.160533200 0.073885080 C19 C 0.736853000 0.150103270 0.181991870 C20 C 1.111580220 0.111452070 0.148105860 C21 C 1.064481750 0.116397490 0.006087420 C22 C 1.155504410 0.107063560 -0.100735040 C23 C 1.297023560 0.092441610 -0.071152700 C24 C 1.345173440 0.087386380 0.071525690 C25 C 1.245164540 0.097640810 0.180302200 C26 C 1.482460910 0.073207530 0.099030520 C27 C 1.583486390 0.062850430 -0.007821810 C28 C 1.393596230 0.082542070 -0.175167640 C29 C 0.499166840 0.174661930 0.102307470 C30 C 0.397643890 0.185197210 -0.003868430 C31 C 0.586746720 0.165784100 -0.172480570 C32 C 1.193285710 0.247368330 0.397435510 C33 C 1.235094920 0.272762610 0.504109830 C34 C 1.157795680 0.224986530 0.671789310 C35 C 0.789814200 0.000089600 0.395891190 C36 C 0.748543750 -0.025453020 0.502248730 C37 C 0.826736920 0.022083200 0.670524030 H1 H 1.046801040 0.156863420 0.705397320 H2 H 1.109274620 0.196271610 0.209485940 H3 H 0.937961150 0.090152230 0.704984340 H4 H 0.872873330 0.051450680 0.208582130 H5 H 0.857469700 0.137885210 -0.207420780 H6 H 0.703325320 0.153503220 0.289255420 H7 H 1.122737910 0.110509380 -0.208301500 H8 H 1.279195670 0.094059600 0.287338310 H9 H 0.613011560 0.163134650 -0.281777300 H10 H 0.462754910 0.178353670 0.208374210 H11 H 1.519366680 0.069335750 0.204851660 H12 H 1.366820490 0.085373910 -0.284287600 H13 H 1.596115620 0.061683680 -0.221165330 H14 H 0.384014290 0.186718410 -0.217124850 H15 H 0.743701140 -0.028899430 0.715528700 H16 H 0.837903980 0.028677450 0.779773320 H17 H 0.774482410 -0.009053250 0.289890140 H18 H 1.241018150 0.275910120 0.717433230 H19 H 1.147193060 0.218238120 0.780955220 H20 H 1.208064870 0.256661830 0.291550340 N1 N 0.454406620 0.179414560 -0.140752270 N2 N 1.526078330 0.068857750 -0.144324060 N3 N 1.212023740 0.258308110 0.640713700 N4 N 0.772333980 -0.011192650 0.639030670 O1 O 1.706558400 0.050148840 0.003948220 O2 O 0.274642380 0.197884310 0.008722620 O3 O 1.285534620 0.303714570 0.492121490 O4 O 0.698023090 -0.056383210 0.489876810 #END data_SH1_01459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.1224 _cell_length_b 24.4577 _cell_length_c 18.8624 _cell_angle_alpha 90.0 _cell_angle_beta 80.9805 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293298060 0.596548390 0.430996990 C2 C 0.370664560 0.634631530 0.441774070 C3 C 0.347047700 0.690846260 0.430435540 C4 C 0.406665090 0.731713980 0.437367260 C5 C 0.492185060 0.718530360 0.455824970 C6 C 0.516420660 0.662044510 0.467321230 C7 C 0.451233030 0.620511860 0.459375190 C8 C 0.222989650 0.637018240 0.412293390 C9 C 0.256619310 0.692308190 0.412388250 C10 C 0.204506060 0.734981620 0.397024180 C11 C 0.116873900 0.724595320 0.380935540 C12 C 0.082578890 0.669054550 0.380738120 C13 C 0.140125940 0.625537950 0.397267990 C14 C 0.319859840 0.553152070 0.372862270 C15 C 0.303230910 0.498996790 0.402576310 C16 C 0.322261400 0.454110080 0.359810880 C17 C 0.358562300 0.461066780 0.285799710 C18 C 0.375470190 0.515447650 0.255518310 C19 C 0.354276730 0.561394770 0.302833670 C20 C 0.259694720 0.561391710 0.497071150 C21 C 0.266392770 0.504042040 0.478634410 C22 C 0.239909980 0.465387570 0.529844880 C23 C 0.205694700 0.482001910 0.601468820 C24 C 0.198755830 0.539647660 0.620419990 C25 C 0.227533400 0.578750220 0.564506640 C26 C 0.165533830 0.555297060 0.689949420 C27 C 0.136579450 0.516984660 0.746306320 C28 C 0.177949910 0.444644130 0.655418250 C29 C 0.410636020 0.521730050 0.183769810 C30 C 0.432155200 0.476504270 0.135860720 C31 C 0.379052920 0.417100350 0.240070900 C32 C 0.599425160 0.649722080 0.485171190 C33 C 0.665163010 0.690488920 0.493312850 C34 C 0.555092660 0.758234570 0.463535200 C35 C -0.002390030 0.659446340 0.365090250 C36 C -0.060619880 0.702217630 0.348511550 C37 C 0.061276320 0.766214720 0.365007050 H1 H 0.390555080 0.774259280 0.429133760 H2 H 0.468137820 0.578160940 0.467749090 H3 H 0.228196710 0.776884380 0.396742460 H4 H 0.115679400 0.583853480 0.397372000 H5 H 0.310395850 0.412995910 0.380820160 H6 H 0.366447050 0.602260140 0.281194980 H7 H 0.244258990 0.422053260 0.517376460 H8 H 0.222837780 0.621921860 0.577649150 H9 H 0.368619790 0.375180430 0.258054900 H10 H 0.423466640 0.562024530 0.160697630 H11 H 0.160091790 0.598093800 0.704619380 H12 H 0.180759070 0.400912820 0.646095420 H13 H 0.125885150 0.433787340 0.761519770 H14 H 0.427954340 0.392412210 0.137563170 H15 H -0.061128690 0.785990830 0.338461870 H16 H 0.081359020 0.808777210 0.363924620 H17 H -0.028554830 0.618263500 0.364798060 H18 H 0.680702240 0.774003860 0.486468470 H19 H 0.542702620 0.801321760 0.455973830 H20 H 0.618129930 0.607815300 0.493846020 N1 N 0.413137700 0.424849670 0.170668270 N2 N 0.146045360 0.461432160 0.722337990 N3 N 0.635033520 0.744656840 0.480932150 N4 N -0.020864500 0.755256090 0.350079430 O1 O 0.106343670 0.525961060 0.809162400 O2 O 0.463255570 0.477080830 0.072043380 O3 O 0.740042380 0.684494700 0.508812890 O4 O -0.136346170 0.698658320 0.333965470 #END data_SH1_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 16.8924 _cell_length_b 37.2976 _cell_length_c 14.496 _cell_angle_alpha 90.0 _cell_angle_beta 76.8961 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238511610 0.908375110 0.884876680 C2 C 0.282782550 0.942141270 0.839690810 C3 C 0.314621920 0.936629430 0.739478010 C4 C 0.356443910 0.963461560 0.685296630 C5 C 0.368435080 0.996873920 0.728248430 C6 C 0.336562170 1.002616160 0.829067230 C7 C 0.292934570 0.973502450 0.883011340 C8 C 0.248474140 0.882996020 0.799769300 C9 C 0.293609220 0.900413730 0.715031320 C10 C 0.309465750 0.882499710 0.630645310 C11 C 0.281211820 0.846569590 0.626789760 C12 C 0.235747970 0.828866640 0.711787450 C13 C 0.220656030 0.848900720 0.798911970 C14 C 0.273322110 0.893186350 0.965711170 C15 C 0.210829350 0.891516500 1.052115140 C16 C 0.228849800 0.878744450 1.133270630 C17 C 0.309591130 0.867093780 1.132104050 C18 C 0.372801170 0.868693520 1.045401390 C19 C 0.350692200 0.882368770 0.961830140 C20 C 0.149463600 0.915186660 0.934339260 C21 C 0.134987070 0.904989280 1.032906070 C22 C 0.059298640 0.908864870 1.090330590 C23 C -0.005174950 0.923018460 1.052392850 C24 C 0.008941120 0.933338600 0.953257300 C25 C 0.089758640 0.928719380 0.895745560 C26 C -0.053922780 0.947023090 0.917233500 C27 C -0.134734010 0.951817430 0.973362310 C28 C -0.082933460 0.927523710 1.107265040 C29 C 0.450800990 0.857339690 1.045041160 C30 C 0.473950630 0.843655880 1.127491480 C31 C 0.331212420 0.853928170 1.212134420 C32 C 0.348524380 1.035076330 0.869960270 C33 C 0.391777160 1.064355590 0.817437000 C34 C 0.410287600 1.024941970 0.676822620 C35 C 0.208656280 0.794063390 0.707271800 C36 C 0.223085820 0.773701640 0.621233770 C37 C 0.295517030 0.827181370 0.543327750 H1 H 0.380970720 0.959998260 0.609881020 H2 H 0.268725670 0.977300810 0.958293430 H3 H 0.343234320 0.894979120 0.565987840 H4 H 0.186851580 0.836132320 0.863018830 H5 H 0.183012840 0.877216470 1.199088150 H6 H 0.397038860 0.883762420 0.896520030 H7 H 0.046844710 0.901406740 1.164602190 H8 H 0.101414160 0.936267320 0.821647760 H9 H 0.288034320 0.851786630 1.279726210 H10 H 0.498292350 0.858415590 0.980885480 H11 H -0.044064160 0.954786930 0.843549810 H12 H -0.098875510 0.920550590 1.181757490 H13 H -0.199196230 0.944120510 1.110418790 H14 H 0.422941290 0.833548830 1.267945230 H15 H 0.278975930 0.779415880 0.480328000 H16 H 0.328857090 0.838255260 0.476684430 H17 H 0.174766880 0.780641340 0.770117790 H18 H 0.451394920 1.076497880 0.680867620 H19 H 0.436080320 1.023011420 0.601400940 H20 H 0.325051920 1.039628320 0.944933710 N1 N 0.407642020 0.843152840 1.208988390 N2 N -0.142426540 0.940908360 1.069705880 N3 N 0.420662560 1.056084130 0.719080130 N4 N 0.268209400 0.793418860 0.541769210 O1 O -0.194590480 0.963550970 0.949448850 O2 O 0.540402830 0.832945290 1.135561260 O3 O 0.405988410 1.094002050 0.845719380 O4 O 0.202291840 0.743035670 0.608800560 #END data_SH1_01461 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.422 _cell_length_b 23.2984 _cell_length_c 23.3925 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626669590 0.452204570 0.792120390 C2 C 0.588804630 0.446811830 0.731088780 C3 C 0.630121430 0.398093760 0.702599580 C4 C 0.606004550 0.385386260 0.647566570 C5 C 0.539917130 0.420468760 0.618497790 C6 C 0.498040990 0.469570240 0.646899060 C7 C 0.525785290 0.481121940 0.704884360 C8 C 0.694016280 0.401367620 0.795436410 C9 C 0.694541370 0.370264410 0.742002880 C10 C 0.750016120 0.323171520 0.735656120 C11 C 0.807266350 0.304965200 0.782039070 C12 C 0.807101490 0.336058040 0.835944130 C13 C 0.747434600 0.385386120 0.840447000 C14 C 0.673059680 0.510238610 0.803937110 C15 C 0.628397320 0.538560490 0.851486690 C16 C 0.658960900 0.591101900 0.869275470 C17 C 0.735093690 0.617733990 0.840651760 C18 C 0.780389800 0.589483260 0.792764720 C19 C 0.745550080 0.534177470 0.775686680 C20 C 0.550774310 0.450402570 0.838012730 C21 C 0.553515470 0.501921820 0.872351140 C22 C 0.491554470 0.509195510 0.915919200 C23 C 0.424293790 0.465681900 0.927238670 C24 C 0.421119050 0.413715120 0.892858490 C25 C 0.487925000 0.408124900 0.847473010 C26 C 0.355688280 0.371842020 0.904177750 C27 C 0.288650950 0.376643370 0.949147330 C28 C 0.359932980 0.470796200 0.970766020 C29 C 0.854071540 0.615649440 0.765343320 C30 C 0.889701020 0.670666090 0.781720850 C31 C 0.768890490 0.670847670 0.856852800 C32 C 0.434115750 0.503271640 0.618355660 C33 C 0.405652380 0.492452220 0.560655940 C34 C 0.512981430 0.409600690 0.562801360 C35 C 0.862806450 0.318059980 0.880596870 C36 C 0.922630790 0.269083890 0.876916610 C37 C 0.864737170 0.257624540 0.777981720 H1 H 0.636031340 0.349036620 0.625216370 H2 H 0.495275380 0.517560660 0.726744910 H3 H 0.751679260 0.299067600 0.695963340 H4 H 0.746403320 0.409105040 0.880325790 H5 H 0.626605200 0.613273440 0.904875400 H6 H 0.778464820 0.512469240 0.740055630 H7 H 0.492158970 0.547493440 0.942335090 H8 H 0.486605380 0.369655670 0.821393110 H9 H 0.739351230 0.694933140 0.892051620 H10 H 0.888273930 0.594987980 0.729660020 H11 H 0.352728410 0.333003060 0.878845400 H12 H 0.357270660 0.508041620 0.998466330 H13 H 0.250542220 0.433291890 1.012415880 H14 H 0.864918150 0.733804410 0.841305510 H15 H 0.959749290 0.206742990 0.818956660 H16 H 0.869245770 0.231966220 0.739442490 H17 H 0.863203460 0.340897580 0.920895520 H18 H 0.431335730 0.435048530 0.495702610 H19 H 0.540620840 0.373948620 0.538412170 H20 H 0.402533800 0.539913530 0.639102970 N1 N 0.840621270 0.694888680 0.829153100 N2 N 0.297431100 0.429184220 0.980448060 N3 N 0.450661900 0.443327010 0.536499540 N4 N 0.917853850 0.241465150 0.822308440 O1 O 0.228078900 0.342718580 0.963008260 O2 O 0.953852180 0.697754160 0.760838380 O3 O 0.350225200 0.519050780 0.531349480 O4 O 0.974479460 0.249330560 0.913236100 #END data_SH1_01462 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.2888 _cell_length_b 19.8972 _cell_length_c 14.1941 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640413090 0.151916330 0.862930520 C2 C 0.686027580 0.143456680 0.929244380 C3 C 0.733044760 0.147361750 0.876818150 C4 C 0.778544260 0.141062660 0.922448680 C5 C 0.779306640 0.130622490 1.021966790 C6 C 0.732137200 0.126641160 1.075198680 C7 C 0.685219550 0.133596350 1.023813860 C8 C 0.666404010 0.161066300 0.767047570 C9 C 0.721028850 0.158149190 0.777500640 C10 C 0.751681360 0.165181000 0.700419650 C11 C 0.729434200 0.175404930 0.609772760 C12 C 0.674485960 0.178395660 0.598712470 C13 C 0.643876720 0.170694200 0.682114080 C14 C 0.603470330 0.092288110 0.865550980 C15 C 0.553097810 0.114779620 0.891306900 C16 C 0.514162360 0.069556760 0.897844760 C17 C 0.523564340 0.000152410 0.879099410 C18 C 0.574164350 -0.022851370 0.853132730 C19 C 0.613873140 0.026791300 0.847227830 C20 C 0.605753150 0.210860110 0.889903730 C21 C 0.554495940 0.187385040 0.906222380 C22 C 0.517287070 0.231870990 0.931193190 C23 C 0.529366580 0.301484390 0.941029070 C24 C 0.580870590 0.325478550 0.924716280 C25 C 0.618680640 0.276586480 0.898540610 C26 C 0.592163870 0.393002810 0.934445940 C27 C 0.555053220 0.442395750 0.960445810 C28 C 0.493222460 0.348696010 0.966160350 C29 C 0.582859140 -0.090180310 0.835117800 C30 C 0.543830690 -0.140312320 0.840643640 C31 C 0.485584870 -0.047776920 0.884640780 C32 C 0.733302210 0.116510280 1.171559070 C33 C 0.779612930 0.109471450 1.223904530 C34 C 0.824245670 0.123901240 1.071730930 C35 C 0.653330500 0.188323320 0.510605660 C36 C 0.683169510 0.196089630 0.426811370 C37 C 0.758626250 0.182830130 0.529391150 H1 H 0.814388530 0.143807650 0.884694050 H2 H 0.649667210 0.130765760 1.062347440 H3 H 0.792815300 0.163185100 0.706383580 H4 H 0.602827390 0.172782330 0.675220530 H5 H 0.475985410 0.085162580 0.917062330 H6 H 0.651851830 0.010560700 0.827968130 H7 H 0.478495220 0.215518920 0.943845280 H8 H 0.657295070 0.293563630 0.886083050 H9 H 0.446802140 -0.035119920 0.903471600 H10 H 0.620377690 -0.107824920 0.815731580 H11 H 0.630376100 0.411384790 0.922468820 H12 H 0.453940070 0.335281170 0.979651820 H13 H 0.478943700 0.448097720 0.993357770 H14 H 0.467466980 -0.147493750 0.870857160 H15 H 0.758348680 0.197775360 0.386507560 H16 H 0.799820770 0.181268820 0.531100810 H17 H 0.612478590 0.190628050 0.501602180 H18 H 0.856925680 0.109244950 1.201227540 H19 H 0.861125090 0.126215140 1.037777120 H20 H 0.698414110 0.113472430 1.211843570 N1 N 0.495512830 -0.112730040 0.866623040 N2 N 0.505657970 0.413865990 0.974913600 N3 N 0.823831540 0.114113320 1.165347960 N4 N 0.736674610 0.192395820 0.445010100 O1 O 0.560571910 0.502896930 0.971081240 O2 O 0.547021000 -0.200729110 0.826420100 O3 O 0.785265190 0.100436220 1.308405980 O4 O 0.668810040 0.205029530 0.345910180 #END data_SH1_01463 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.8916 _cell_length_b 13.4638 _cell_length_c 30.4692 _cell_angle_alpha 90.0 _cell_angle_beta 46.0996 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872144730 0.053653590 0.366852360 C2 C 0.832423260 -0.050381190 0.395225660 C3 C 0.702114870 -0.076690660 0.419661040 C4 C 0.647309670 -0.166714680 0.447149940 C5 C 0.719450980 -0.234384800 0.451553480 C6 C 0.850653940 -0.208417420 0.427061970 C7 C 0.903967060 -0.112687860 0.398538120 C8 C 0.750608180 0.083936240 0.377697110 C9 C 0.652020340 0.005553420 0.408924200 C10 C 0.535324230 0.017145810 0.423144810 C11 C 0.511560120 0.106949250 0.406981550 C12 C 0.610327660 0.186161790 0.375548390 C13 C 0.731610750 0.170281110 0.361610010 C14 C 0.902000170 0.125963580 0.395050580 C15 C 1.036165270 0.164524700 0.348684410 C16 C 1.083505560 0.230535560 0.364003940 C17 C 0.999751150 0.261055190 0.425940390 C18 C 0.864604940 0.222562270 0.472851840 C19 C 0.819503460 0.153196130 0.454349980 C20 C 1.003566410 0.055072060 0.299431740 C21 C 1.098359810 0.121112650 0.290133960 C22 C 1.222550520 0.133483470 0.233109840 C23 C 1.257897610 0.080865230 0.182938860 C24 C 1.163011450 0.014273480 0.191949740 C25 C 1.033483250 0.003845090 0.252908850 C26 C 1.198266280 -0.036341000 0.143048440 C27 C 1.326670370 -0.026924060 0.082068300 C28 C 1.382151520 0.090554620 0.124278190 C29 C 0.784312580 0.252610680 0.532699800 C30 C 0.827441800 0.321557290 0.551979130 C31 C 1.042476010 0.327667430 0.444003510 C32 C 0.919669860 -0.274494770 0.431572740 C33 C 0.868246320 -0.370073400 0.459795330 C34 C 0.668788780 -0.326442300 0.478897990 C35 C 0.586322200 0.272834340 0.360097470 C36 C 0.466246330 0.289985380 0.373587320 C37 C 0.395264210 0.122661670 0.420247260 H1 H 0.549604160 -0.188254760 0.465867410 H2 H 1.001684750 -0.092053560 0.380011870 H3 H 0.459674630 -0.040601030 0.446582540 H4 H 0.806406290 0.228541140 0.338184670 H5 H 1.183895660 0.260590090 0.330040060 H6 H 0.719006470 0.123699530 0.488713810 H7 H 1.295563940 0.182645770 0.224917740 H8 H 0.961423420 -0.045487920 0.260492160 H9 H 1.141574030 0.360053830 0.412113030 H10 H 0.683570230 0.224414240 0.567964100 H11 H 1.128391440 -0.086084040 0.149259790 H12 H 1.458925120 0.138514750 0.113413100 H13 H 1.503954120 0.047667990 0.035119770 H14 H 0.993659000 0.403897620 0.515419060 H15 H 0.290084340 0.218758960 0.414399460 H16 H 0.316343050 0.067689580 0.443556260 H17 H 0.659174260 0.332248970 0.336697320 H18 H 0.700974820 -0.455898780 0.502511700 H19 H 0.571881300 -0.351881970 0.498350060 H20 H 1.017388700 -0.255900730 0.413492520 N1 N 0.961535910 0.355077530 0.502595180 N2 N 1.412704990 0.040131210 0.077935210 N3 N 0.738851040 -0.388619560 0.482406000 N4 N 0.375565820 0.207877940 0.404494930 O1 O 1.368664810 -0.067568190 0.035697130 O2 O 0.765841380 0.353225270 0.603119480 O3 O 0.919758040 -0.434071120 0.466359990 O4 O 0.434339140 0.362952900 0.362262730 #END data_SH1_01464 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.4297 _cell_length_b 12.2445 _cell_length_c 34.7171 _cell_angle_alpha 90.0 _cell_angle_beta 139.4656 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.012029890 0.388320590 0.150959190 C2 C -0.012686720 0.459382990 0.102395790 C3 C -0.096422950 0.470184850 0.052907050 C4 C -0.130973480 0.530454430 0.004560520 C5 C -0.083917260 0.582507880 0.003281310 C6 C 0.000396870 0.572003230 0.052928420 C7 C 0.033934620 0.507623610 0.102804890 C8 C -0.066530230 0.359699640 0.123915900 C9 C -0.129392970 0.409151590 0.066086040 C10 C -0.204678610 0.394014060 0.034024550 C11 C -0.220747630 0.329214950 0.057985530 C12 C -0.157775750 0.279187480 0.116160090 C13 C -0.079495050 0.297618870 0.148143160 C14 C 0.059471420 0.287651820 0.166575720 C15 C 0.134415650 0.288368350 0.228832530 C16 C 0.186162240 0.205701290 0.252246180 C17 C 0.165729610 0.118884120 0.214892250 C18 C 0.090403150 0.117614100 0.152191980 C19 C 0.037981650 0.206611040 0.129703440 C20 C 0.067873550 0.446572990 0.210949620 C21 C 0.139561850 0.385683370 0.256003890 C22 C 0.197669950 0.423257210 0.312990670 C23 C 0.187101050 0.522784170 0.327662120 C24 C 0.115106550 0.584505250 0.282551070 C25 C 0.055688800 0.541413980 0.223187850 C26 C 0.105472630 0.680808080 0.297231660 C27 C 0.163934030 0.724975500 0.356051670 C28 C 0.243951310 0.564611530 0.384596990 C29 C 0.071193080 0.033141520 0.116406310 C30 C 0.122588120 -0.056106370 0.137981050 C31 C 0.215818790 0.033159920 0.236224040 C32 C 0.045429440 0.622739950 0.051235340 C33 C 0.013109570 0.687122660 0.001994980 C34 C -0.115777130 0.644452210 -0.044495210 C35 C -0.173976680 0.216588760 0.138956540 C36 C -0.251489310 0.197330990 0.107789300 C37 C -0.295809850 0.311192790 0.027484230 H1 H -0.193743460 0.539832830 -0.033178680 H2 H 0.096717410 0.498890000 0.140233790 H3 H -0.252936030 0.430268100 -0.009513360 H4 H -0.031791210 0.260949900 0.191595120 H5 H 0.242822080 0.204333010 0.298861910 H6 H -0.018449400 0.207039680 0.083051560 H7 H 0.252063850 0.379055090 0.347646160 H8 H 0.001606600 0.586336010 0.188966630 H9 H 0.273057700 0.027515200 0.282317650 H10 H 0.015279070 0.031413790 0.069683450 H11 H 0.052116160 0.727372880 0.263991530 H12 H 0.299347300 0.524034770 0.420931740 H13 H 0.274394800 0.688488670 0.438957830 H14 H 0.232118350 -0.109899550 0.216070340 H15 H -0.364386640 0.237095380 0.028450060 H16 H -0.346194650 0.345286460 -0.016100880 H17 H -0.127536030 0.178991270 0.182210630 H18 H -0.093937530 0.737722820 -0.079683400 H19 H -0.178000510 0.656631340 -0.083346940 H20 H 0.108231090 0.615444810 0.087952590 N1 N 0.195064280 -0.047438490 0.200069220 N2 N 0.232436620 0.658447560 0.397138100 N3 N -0.070104780 0.692501330 -0.044503680 N4 N -0.309223840 0.249879400 0.051105710 O1 O 0.161945310 0.808600090 0.374080220 O2 O 0.112019770 -0.134563240 0.110757310 O3 O 0.046843640 0.735353480 -0.004386520 O4 O -0.272662650 0.143928740 0.123360340 #END data_SH1_01465 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.9552 _cell_length_b 21.8554 _cell_length_c 13.1447 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999960180 0.559375090 0.466538000 C2 C 0.908691720 0.520767750 0.476767830 C3 C 0.841960420 0.535708460 0.396483360 C4 C 0.755563380 0.506498930 0.391264050 C5 C 0.731750570 0.461262500 0.465453620 C6 C 0.798555870 0.445983670 0.546473440 C7 C 0.888631060 0.478063090 0.548590660 C8 C 0.978216370 0.597954180 0.371847130 C9 C 0.884535020 0.582969310 0.332232860 C10 C 0.850743780 0.612151570 0.247627160 C11 C 0.908459400 0.657401820 0.198788200 C12 C 1.002818410 0.672722900 0.238227560 C13 C 1.035101450 0.640672190 0.327556420 C14 C 1.021661560 0.597959070 0.561233080 C15 C 1.115343450 0.582998310 0.600869190 C16 C 1.149094770 0.612186720 0.685486850 C17 C 1.091346370 0.657429550 0.734301980 C18 C 0.996988860 0.672728640 0.694836650 C19 C 0.964740050 0.640662760 0.605508920 C20 C 1.091266490 0.520803050 0.456311560 C21 C 1.157963720 0.535751380 0.536624390 C22 C 1.244376090 0.506561240 0.541866690 C23 C 1.268228450 0.461328660 0.467686310 C24 C 1.201461150 0.446045250 0.386635210 C25 C 1.111377900 0.478114270 0.384478460 C26 C 1.225266830 0.402160940 0.315185770 C27 C 1.314550200 0.369766190 0.316096370 C28 C 1.354633890 0.430360300 0.469344570 C29 C 0.941643400 0.716619610 0.742686540 C30 C 0.972510980 0.749004060 0.831644390 C31 C 1.121915430 0.688396370 0.820119420 C32 C 0.774780140 0.402106720 0.617945760 C33 C 0.685499770 0.369707720 0.617081950 C34 C 0.645348870 0.430289590 0.463838810 C35 C 1.058137700 0.716614130 0.190344280 C36 C 1.027229860 0.748988340 0.101391450 C37 C 0.877856550 0.688354060 0.112970060 H1 H 0.704188160 0.516886570 0.331723170 H2 H 0.939345520 0.467264640 0.608458060 H3 H 0.780632020 0.601731260 0.216360690 H4 H 1.105280860 0.651499050 0.358052360 H5 H 1.219205390 0.601783070 0.716771790 H6 H 0.894556290 0.651467310 0.575000710 H7 H 1.295726260 0.516953810 0.601428870 H8 H 1.060696790 0.467320200 0.324576960 H9 H 1.191166170 0.679912900 0.854650920 H10 H 0.871317900 0.728349770 0.713926400 H11 H 1.176088250 0.390443210 0.254552850 H12 H 1.408573560 0.438833710 0.526954300 H13 H 1.438628000 0.365551760 0.400391540 H14 H 1.089044330 0.753200970 0.927311390 H15 H 0.910668980 0.753158420 0.005758940 H16 H 0.808601390 0.679854760 0.078459730 H17 H 1.128466480 0.728358720 0.219079280 H18 H 0.561382600 0.365488510 0.532849360 H19 H 0.591383270 0.438760140 0.406255790 H20 H 0.823986460 0.390391280 0.678554630 N1 N 1.066083140 0.730747310 0.864477590 N2 N 1.375176230 0.388014950 0.398587460 N3 N 0.624836290 0.387950250 0.534617080 N4 N 0.933663900 0.730705730 0.068579740 O1 O 1.343165900 0.330414720 0.257471540 O2 O 0.930149150 0.788347660 0.880001540 O3 O 0.656911490 0.330360000 0.675730210 O4 O 1.069552290 0.788343280 0.053028040 #END data_SH1_01466 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.0683 _cell_length_b 26.0683 _cell_length_c 26.0683 _cell_angle_alpha 118.4201 _cell_angle_beta 118.4201 _cell_angle_gamma 118.4201 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.587680750 0.647966990 0.284721640 C2 C 0.525861940 0.588417060 0.281128920 C3 C 0.510363270 0.632160680 0.315869620 C4 C 0.456900870 0.590625750 0.318826390 C5 C 0.416599350 0.503993970 0.287466050 C6 C 0.431889190 0.459550960 0.252404940 C7 C 0.488735050 0.506140690 0.250721530 C8 C 0.605827170 0.730381730 0.325224650 C9 C 0.559319820 0.719082660 0.342861840 C10 C 0.566341670 0.784940290 0.379163710 C11 C 0.619763660 0.864726040 0.399467330 C12 C 0.666765250 0.876567640 0.381900540 C13 C 0.657199840 0.805218080 0.343617920 C14 C 0.724009550 0.737515780 0.386386740 C15 C 0.710584490 0.682085650 0.313598780 C16 C 0.820423160 0.746314370 0.384850750 C17 C 0.948141870 0.868191330 0.531249410 C18 C 0.962420150 0.924581110 0.605206080 C19 C 0.843631590 0.853042910 0.525360860 C20 C 0.494997120 0.535519180 0.146123080 C21 C 0.570350550 0.558393050 0.166475950 C22 C 0.506919370 0.469787430 0.055945600 C23 C 0.366118260 0.354806750 -0.079363680 C24 C 0.289623690 0.331130670 -0.100640320 C25 C 0.361168170 0.427488430 0.019193170 C26 C 0.153290970 0.219444890 -0.232122430 C27 C 0.080366750 0.122457690 -0.352605700 C28 C 0.296811850 0.261876390 -0.194886170 C29 C 1.086575690 1.042677610 0.747002570 C30 C 1.205896950 1.115273170 0.828204460 C31 C 1.062624760 0.937392080 0.608536510 C32 C 0.392549550 0.375662340 0.222218340 C33 C 0.335796800 0.328266140 0.223369800 C34 C 0.361936780 0.458896910 0.288908960 C35 C 0.718316800 0.954090060 0.401803670 C36 C 0.728639360 1.025815310 0.439919380 C37 C 0.629235850 0.933515930 0.436260030 H1 H 0.444202910 0.622049050 0.344608470 H2 H 0.500885780 0.474019310 0.224792850 H3 H 0.532079500 0.778090000 0.393049480 H4 H 0.691771370 0.812877230 0.330064580 H5 H 0.813011080 0.706762460 0.332616220 H6 H 0.852355250 0.893587470 0.578757080 H7 H 0.561232240 0.484680180 0.068468760 H8 H 0.305767360 0.411479990 0.005308490 H9 H 1.061238070 0.902688600 0.561988130 H10 H 1.098295690 1.085501860 0.803040550 H11 H 0.095422670 0.200884960 -0.249090560 H12 H 0.345769880 0.271572280 -0.188612220 H13 H 0.114365090 0.087036750 -0.405001700 H14 H 1.264814420 1.101854410 0.801939450 H15 H 0.686496250 1.057890360 0.481632100 H16 H 0.596639790 0.930378150 0.451538780 H17 H 0.753572980 0.963573780 0.388992580 H18 H 0.284959910 0.344910800 0.260287820 H19 H 0.346917700 0.486969160 0.313877000 H20 H 0.403490090 0.341993270 0.195991210 N1 N 1.181488190 1.051837870 0.746153220 N2 N 0.164323950 0.154600120 -0.320962300 N3 N 0.324910020 0.377454530 0.258982850 N4 N 0.679915360 1.007826280 0.454669980 O1 O -0.039070920 0.020834530 -0.472878550 O2 O 1.320017380 1.219668200 0.952961420 O3 O 0.297703560 0.254509740 0.198668610 O4 O 0.772060840 1.096803540 0.460151770 #END data_SH1_01467 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.4489 _cell_length_b 12.4811 _cell_length_c 28.3167 _cell_angle_alpha 90.0 _cell_angle_beta 127.3404 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361270490 1.232507100 0.312711930 C2 C 0.343847110 1.274601790 0.253874850 C3 C 0.388804970 1.359148370 0.264860870 C4 C 0.382109220 1.408133540 0.218339080 C5 C 0.330545430 1.375314930 0.158988310 C6 C 0.285112710 1.290274930 0.147590050 C7 C 0.294278650 1.241232060 0.198132310 C8 C 0.420972640 1.302043960 0.358463170 C9 C 0.436034260 1.375947450 0.328903850 C10 C 0.487694000 1.445685040 0.361510950 C11 C 0.526566350 1.445019020 0.424786970 C12 C 0.511699190 1.370864490 0.454844610 C13 C 0.456757900 1.299042120 0.418469090 C14 C 0.304019840 1.241312460 0.316788960 C15 C 0.287990110 1.137017450 0.326998430 C16 C 0.238178360 1.126548560 0.332079110 C17 C 0.202201260 1.219078410 0.327253540 C18 C 0.218060920 1.324307590 0.316983400 C19 C 0.270962110 1.331033990 0.311953710 C20 C 0.376236500 1.112056960 0.321706390 C21 C 0.332209220 1.057869020 0.330007390 C22 C 0.337031010 0.949603980 0.338803980 C23 C 0.385710420 0.890578740 0.339726490 C24 C 0.430193410 0.944573690 0.331405070 C25 C 0.423095980 1.058725560 0.322308850 C26 C 0.477158320 0.886648850 0.332369950 C27 C 0.484960690 0.773030360 0.341356240 C28 C 0.392774820 0.780922210 0.348438730 C29 C 0.182913660 1.413404790 0.312384170 C30 C 0.130114270 1.408291160 0.317262770 C31 C 0.151340520 1.213152260 0.332050130 C32 C 0.235339910 1.259110830 0.089938660 C33 C 0.225443270 1.306969230 0.039085620 C34 C 0.321479880 1.422105720 0.110253130 C35 C 0.549662150 1.370875250 0.516148260 C36 C 0.604517500 1.441741130 0.553085710 C37 C 0.579396930 1.513810640 0.459976090 H1 H 0.415230050 1.471835500 0.225401630 H2 H 0.260865480 1.177672980 0.190483860 H3 H 0.500030420 1.501984910 0.340383550 H4 H 0.444936040 1.243181190 0.440111280 H5 H 0.225166440 1.049115670 0.339749280 H6 H 0.283480640 1.408851610 0.304286620 H7 H 0.304556010 0.907009790 0.345149720 H8 H 0.455846530 1.100346500 0.316030930 H9 H 0.136215630 1.138076100 0.339703740 H10 H 0.194324930 1.492091300 0.304746810 H11 H 0.510507310 0.926058400 0.326221010 H12 H 0.361764820 0.734263270 0.355001270 H13 H 0.443820550 0.647117790 0.355491650 H14 H 0.081148510 1.296437740 0.330896630 H15 H 0.653724830 1.562106240 0.544836990 H16 H 0.593966640 1.571654420 0.441344580 H17 H 0.539015350 1.316010580 0.538957830 H18 H 0.266270380 1.424351870 0.019470550 H19 H 0.353009910 1.485979640 0.114618940 H20 H 0.201262610 1.195899180 0.080967380 N1 N 0.118333630 1.301522710 0.327330740 N2 N 0.439000210 0.727427990 0.349088470 N3 N 0.272545710 1.389633480 0.054904670 N4 N 0.615120750 1.511421770 0.519410680 O1 O 0.524347410 0.713905300 0.343058390 O2 O 0.095866310 1.480989290 0.313964400 O3 O 0.183536790 1.286203690 -0.013450330 O4 O 0.641272920 1.448941840 0.607208340 #END data_SH1_01468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0678 _cell_length_b 13.2303 _cell_length_c 23.4317 _cell_angle_alpha 90.0 _cell_angle_beta 62.709 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.837847370 0.465066450 0.779032110 C2 C 0.915761730 0.458648640 0.811834040 C3 C 0.911044330 0.552025290 0.844929220 C4 C 0.974326690 0.562610800 0.877522860 C5 C 1.044926300 0.481035920 0.878644730 C6 C 1.050102500 0.386829320 0.845448360 C7 C 0.981787890 0.379497660 0.811818470 C8 C 0.788143920 0.572072800 0.796929210 C9 C 0.832893900 0.621476370 0.835806190 C10 C 0.799613590 0.717870190 0.857129290 C11 C 0.720562270 0.769268310 0.840788430 C12 C 0.675164380 0.720023980 0.801677550 C13 C 0.712934890 0.618446290 0.780416870 C14 C 0.902292000 0.447015800 0.706337870 C15 C 0.851853380 0.363084780 0.688717810 C16 C 0.896298370 0.333981170 0.625939850 C17 C 0.992600140 0.386913620 0.578028520 C18 C 1.043810150 0.471464150 0.595405090 C19 C 0.993795410 0.499124430 0.662195980 C20 C 0.745198680 0.382507820 0.801035900 C21 C 0.755662240 0.323581760 0.746704970 C22 C 0.681258290 0.245665190 0.755573630 C23 C 0.593395450 0.222942040 0.818692740 C24 C 0.582339160 0.281921820 0.873603890 C25 C 0.662851350 0.363216180 0.861695490 C26 C 0.496948010 0.259271710 0.934533100 C27 C 0.416057030 0.178671000 0.947325320 C28 C 0.515803630 0.144952150 0.830449100 C29 C 1.137055000 0.522218920 0.548627450 C30 C 1.188002940 0.495790940 0.481929560 C31 C 1.041028680 0.360723410 0.513793230 C32 C 1.118765320 0.308299430 0.846831990 C33 C 1.187345830 0.314192050 0.880033610 C34 C 1.110747830 0.487606960 0.910857870 C35 C 0.598640270 0.770477330 0.786131830 C36 C 0.560068890 0.871562250 0.806841420 C37 C 0.683959230 0.866842630 0.861053920 H1 H 0.972289570 0.631965850 0.902765990 H2 H 0.984565190 0.309805860 0.786791650 H3 H 0.831966620 0.756651050 0.886394450 H4 H 0.679988390 0.580525800 0.751204730 H5 H 0.859993400 0.271189130 0.611455260 H6 H 1.030857280 0.561986000 0.676051920 H7 H 0.687292810 0.200261550 0.715565840 H8 H 0.655904680 0.408023390 0.902068720 H9 H 1.008402260 0.298769190 0.496568220 H10 H 1.175805440 0.585252930 0.561049480 H11 H 0.487973130 0.302697310 0.975728800 H12 H 0.517729130 0.097171130 0.792404720 H13 H 0.377555320 0.067983980 0.898499760 H14 H 1.166537270 0.392152050 0.422805580 H15 H 0.583179440 0.984839090 0.860010710 H16 H 0.713370490 0.909213060 0.890330700 H17 H 0.564339690 0.734512430 0.757049510 H18 H 1.224323790 0.415142920 0.934824560 H19 H 1.112093860 0.554915240 0.936859660 H20 H 1.123232890 0.237864810 0.822285970 N1 N 1.131610080 0.411858500 0.469744970 N2 N 0.434014710 0.125257660 0.890329890 N3 N 1.176393410 0.409668530 0.911105800 N4 N 0.609511740 0.913364890 0.844965190 O1 O 0.337680730 0.151881870 0.998696000 O2 O 1.269814320 0.534806840 0.436726190 O3 O 1.250722980 0.250246970 0.884540080 O4 O 0.493280340 0.923276110 0.796161630 #END data_SH1_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 31.5172 _cell_length_b 11.2853 _cell_length_c 28.564 _cell_angle_alpha 90.0 _cell_angle_beta 125.1594 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294573090 0.487789790 0.904173100 C2 C 0.288371410 0.364230720 0.878583520 C3 C 0.309508190 0.362436240 0.845167920 C4 C 0.307994560 0.260518830 0.818443540 C5 C 0.285451660 0.156148100 0.823742880 C6 C 0.264103550 0.157286660 0.857305710 C7 C 0.266656780 0.266882770 0.884615350 C8 C 0.321504950 0.556350590 0.881800690 C9 C 0.329800100 0.480075220 0.847140940 C10 C 0.353359750 0.523506720 0.822856500 C11 C 0.369676230 0.644382300 0.831941500 C12 C 0.361455800 0.721676340 0.866774210 C13 C 0.336458520 0.671623720 0.891393920 C14 C 0.242935320 0.543273750 0.886614510 C15 C 0.244215110 0.571394070 0.936760950 C16 C 0.201961340 0.621790300 0.930834650 C17 C 0.156686530 0.646405620 0.874931340 C18 C 0.155118320 0.618353490 0.824264410 C19 C 0.200642060 0.565332740 0.832823410 C20 C 0.325481760 0.487273290 0.969699200 C21 C 0.294760460 0.537099110 0.987636630 C22 C 0.314958000 0.545118580 1.044571680 C23 C 0.366459170 0.504044710 1.086082770 C24 C 0.397609180 0.453795540 1.068348500 C25 C 0.374540560 0.447349330 1.007859850 C26 C 0.447442900 0.414263920 1.108902250 C27 C 0.471054130 0.419938770 1.169276110 C28 C 0.388837390 0.509981770 1.144245420 C29 C 0.111077930 0.642565480 0.770320210 C30 C 0.065407440 0.695282410 0.760952560 C31 C 0.112837120 0.697333930 0.866423530 C32 C 0.242353760 0.055718340 0.862156050 C33 C 0.239460400 -0.054148920 0.835291870 C34 C 0.282879910 0.050606470 0.797615230 C35 C 0.377410850 0.838602670 0.875306290 C36 C 0.402345690 0.889986220 0.851159680 C37 C 0.393702420 0.692994020 0.808407390 H1 H 0.323603480 0.256849930 0.793097110 H2 H 0.250931400 0.269390970 0.909822500 H3 H 0.360041990 0.468052130 0.796646580 H4 H 0.330003180 0.727943940 0.917493590 H5 H 0.201935720 0.643756550 0.967812850 H6 H 0.200178700 0.543794280 0.795534590 H7 H 0.292684570 0.582179810 1.059156170 H8 H 0.397197480 0.410150860 0.993839940 H9 H 0.110604680 0.721121690 0.901705790 H10 H 0.109510130 0.622042230 0.732331470 H11 H 0.470954290 0.376715120 1.096158970 H12 H 0.368452660 0.546063880 1.161259450 H13 H 0.453448560 0.475334920 1.224862650 H14 H 0.038839450 0.756826430 0.807508600 H15 H 0.426215940 0.841870400 0.800259620 H16 H 0.401360320 0.641891580 0.781904860 H17 H 0.371476930 0.896879390 0.901157330 H18 H 0.259731150 -0.123145010 0.784042600 H19 H 0.297825420 0.041746510 0.771822530 H20 H 0.226357660 0.055611360 0.887034960 N1 N 0.070786260 0.719514900 0.813340820 N2 N 0.437368050 0.470655220 1.182345890 N3 N 0.261449240 -0.046219760 0.803327640 N4 N 0.408653260 0.807000190 0.817671280 O1 O 0.514402320 0.388022320 1.208725820 O2 O 0.024579640 0.720500870 0.715670830 O3 O 0.221295050 -0.148762930 0.836557910 O4 O 0.417981320 0.991285700 0.855718620 #END data_SH1_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 41.0882 _cell_length_b 13.9136 _cell_length_c 22.1105 _cell_angle_alpha 90.0 _cell_angle_beta 128.9145 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348737750 0.660696760 0.298767450 C2 C 0.367941240 0.566664980 0.297961050 C3 C 0.382738820 0.578615430 0.253950220 C4 C 0.401042350 0.503311390 0.245806450 C5 C 0.405427870 0.413023250 0.280964490 C6 C 0.390610190 0.400462580 0.325347720 C7 C 0.371560680 0.482022920 0.332202750 C8 C 0.354149160 0.727609050 0.250518720 C9 C 0.374296060 0.677168470 0.224903990 C10 C 0.382169200 0.723633480 0.180874860 C11 C 0.370393200 0.822053910 0.160427050 C12 C 0.350104090 0.873284280 0.185997850 C13 C 0.342504010 0.821084720 0.232256720 C14 C 0.303080800 0.649958210 0.265661220 C15 C 0.298546580 0.678575080 0.322840630 C16 C 0.260227170 0.674593090 0.305324380 C17 C 0.224812490 0.642077800 0.230371480 C18 C 0.229138150 0.613166110 0.172525990 C19 C 0.270177980 0.618686350 0.193866270 C20 C 0.369786340 0.698535680 0.380943670 C21 C 0.339392970 0.708317460 0.393433170 C22 C 0.351542020 0.741081520 0.463140920 C23 C 0.394338400 0.765494740 0.523361630 C24 C 0.425103690 0.755837070 0.511211200 C25 C 0.410706530 0.721018060 0.436736230 C26 C 0.466473620 0.779668800 0.569924850 C27 C 0.481386700 0.814422640 0.644411130 C28 C 0.408365410 0.798970620 0.595025660 C29 C 0.194637650 0.581792050 0.100107250 C30 C 0.153556690 0.575800880 0.077815570 C31 C 0.185309470 0.636619840 0.209513650 C32 C 0.395006450 0.312714200 0.359153990 C33 C 0.413874810 0.230741580 0.352965440 C34 C 0.423695410 0.334408650 0.274591870 C35 C 0.338830220 0.968598640 0.165876590 C36 C 0.346135050 1.021729380 0.119889500 C37 C 0.377602500 0.872590590 0.116002300 H1 H 0.412414690 0.510426390 0.213044730 H2 H 0.360328920 0.473989830 0.365091060 H3 H 0.397262200 0.687370720 0.160905590 H4 H 0.327401990 0.858120670 0.251846320 H5 H 0.255990270 0.695676970 0.347242690 H6 H 0.274001240 0.597410300 0.151473870 H7 H 0.329326390 0.749073950 0.473986930 H8 H 0.433208480 0.713364710 0.426623940 H9 H 0.179226970 0.656713280 0.248942220 H10 H 0.197517380 0.560115640 0.056633650 H11 H 0.489621960 0.772743740 0.561482750 H12 H 0.387617940 0.808368160 0.609111500 H13 H 0.458812770 0.845840000 0.702944520 H14 H 0.123727470 0.601988540 0.123802530 H15 H 0.371591750 1.001598580 0.065069830 H16 H 0.392537020 0.840112450 0.094472340 H17 H 0.323713580 1.007389880 0.184608150 H18 H 0.440831540 0.193120260 0.303302420 H19 H 0.435598970 0.337320680 0.242633440 H20 H 0.384085770 0.302602790 0.392309520 N1 N 0.152547540 0.605762900 0.138580920 N2 N 0.448812730 0.821383320 0.650625480 N3 N 0.427410110 0.250321030 0.308268960 N4 N 0.366195880 0.965144850 0.097641650 O1 O 0.516898040 0.837529020 0.700217060 O2 O 0.121040150 0.549389450 0.016047390 O3 O 0.419403130 0.150317220 0.380126160 O4 O 0.337607910 1.105440810 0.098685850 #END data_SH1_01471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2605 _cell_length_b 14.5157 _cell_length_c 27.4019 _cell_angle_alpha 90.0 _cell_angle_beta 46.8789 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.721128230 0.667978500 0.271515550 C2 C 0.748634540 0.763613990 0.283108670 C3 C 0.809097170 0.755177820 0.308852160 C4 C 0.841979400 0.832395560 0.322763920 C5 C 0.816254780 0.921189090 0.311729590 C6 C 0.755432250 0.930215440 0.285827530 C7 C 0.722688900 0.846751310 0.271970630 C8 C 0.772335020 0.604039120 0.293388830 C9 C 0.823617700 0.657465020 0.315142890 C10 C 0.874444320 0.613952830 0.336824580 C11 C 0.876535820 0.515650150 0.337825930 C12 C 0.825093360 0.461424920 0.316005960 C13 C 0.772616120 0.510573740 0.293627390 C14 C 0.578730160 0.652220220 0.310460660 C15 C 0.562811480 0.629741660 0.265115520 C16 C 0.442992670 0.612973670 0.289445520 C17 C 0.333987870 0.617790130 0.359756070 C18 C 0.349273700 0.640368360 0.405696930 C19 C 0.477519000 0.657444550 0.377541410 C20 C 0.784824130 0.652063020 0.199094650 C21 C 0.689009430 0.629648670 0.196921930 C22 C 0.725115250 0.612768460 0.136993080 C23 C 0.857740510 0.617426800 0.076728730 C24 C 0.954714040 0.639943160 0.078527280 C25 C 0.911693830 0.657119770 0.142924540 C26 C 1.082899300 0.644285470 0.019866840 C27 C 1.127536230 0.627420150 -0.044673740 C28 C 0.899678130 0.601009130 0.014717900 C29 C 0.243067800 0.644846140 0.473703380 C30 C 0.114718130 0.628082650 0.502645590 C31 C 0.210558200 0.601452780 0.387113080 C32 C 0.730932870 1.016538130 0.275329600 C33 C 0.762814080 1.100363390 0.288824970 C34 C 0.847468070 1.001617860 0.324941770 C35 C 0.827599890 0.366254330 0.317170700 C36 C 0.879415920 0.316135250 0.339272290 C37 C 0.926793860 0.468032870 0.359271400 H1 H 0.887484270 0.827925300 0.342137760 H2 H 0.677275520 0.852146690 0.252625430 H3 H 0.913571080 0.652493570 0.353422540 H4 H 0.733816610 0.471278160 0.277173030 H5 H 0.428454220 0.595955590 0.256443800 H6 H 0.490769140 0.674388740 0.411039340 H7 H 0.655030230 0.595791420 0.134007610 H8 H 0.982661260 0.674001290 0.145235240 H9 H 0.190300620 0.584187780 0.356621230 H10 H 0.253392820 0.661586880 0.508326380 H11 H 1.155842540 0.660987000 0.020650690 H12 H 0.834105340 0.583793830 0.008711100 H13 H 1.054914600 0.593761880 -0.086371770 H14 H 0.019701430 0.594391150 0.473056520 H15 H 0.964507230 0.341211010 0.375472620 H16 H 0.967097560 0.502854800 0.376388010 H17 H 0.789561310 0.325248420 0.301037860 H18 H 0.845333350 1.142781520 0.323907120 H19 H 0.892988270 1.001351950 0.344315690 H20 H 0.685707830 1.024022290 0.256065330 N1 N 0.109767250 0.606454910 0.453453510 N2 N 1.025057100 0.605880290 -0.041165430 N3 N 0.822141170 1.084232490 0.314090630 N4 N 0.927523400 0.375519460 0.359675350 O1 O 1.237407950 0.629281750 -0.099426780 O2 O 0.014419930 0.630083090 0.561466870 O3 O 0.745918820 1.179805640 0.281561140 O4 O 0.886719540 0.232844970 0.342475920 #END data_SH1_01472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.6542 _cell_length_b 38.1795 _cell_length_c 13.342 _cell_angle_alpha 90.0 _cell_angle_beta 62.211 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091262360 0.636361890 0.970123370 C2 C 0.029405620 0.669443540 1.015368310 C3 C 0.040839970 0.691838960 0.922631320 C4 C -0.008083100 0.722850620 0.944089100 C5 C -0.070372080 0.732942740 1.058408670 C6 C -0.082242060 0.710535610 1.152178940 C7 C -0.029103730 0.678135720 1.125051380 C8 C 0.139235980 0.642259710 0.841657810 C9 C 0.108087650 0.675192420 0.816262270 C10 C 0.142250270 0.685635350 0.706295820 C11 C 0.208714040 0.663850100 0.616947770 C12 C 0.240386910 0.630669750 0.641864570 C13 C 0.202276920 0.620866600 0.759097190 C14 C 0.163969520 0.631364210 1.015872660 C15 C 0.148286170 0.598088590 1.073389260 C16 C 0.205414420 0.588329660 1.120791780 C17 C 0.280476100 0.611163630 1.113109190 C18 C 0.296689430 0.644693760 1.055344610 C19 C 0.234523480 0.653749450 1.006847000 C20 C 0.032413640 0.602381780 1.007618750 C21 C 0.067727640 0.580342130 1.068338840 C22 C 0.025318080 0.548656010 1.109506310 C23 C -0.053882350 0.537512620 1.092178690 C24 C -0.089813860 0.559554710 1.031144540 C25 C -0.042630410 0.592691890 0.989469740 C26 C -0.166569280 0.548514960 1.014843920 C27 C -0.214440280 0.515633040 1.055691070 C28 C -0.099516490 0.505715240 1.132003710 C29 C 0.369589600 0.666611460 1.048378910 C30 C 0.432166530 0.658053090 1.096117890 C31 C 0.340438550 0.602615940 1.159503950 C32 C -0.142739770 0.720558990 1.262580710 C33 C -0.196199040 0.752698250 1.291233990 C34 C -0.121607380 0.764029800 1.085023290 C35 C 0.304771430 0.609767040 0.554697400 C36 C 0.343475150 0.619082580 0.437540370 C37 C 0.245590680 0.673119890 0.504174150 H1 H -0.000743170 0.740138800 0.875943920 H2 H -0.037065610 0.661092120 1.193893680 H3 H 0.119980980 0.710249340 0.684970730 H4 H 0.225088770 0.596212550 0.779292120 H5 H 0.195117690 0.563477850 1.164456480 H6 H 0.245541070 0.678652750 0.963452170 H7 H 0.050479870 0.531615730 1.155393260 H8 H -0.068442010 0.609474930 0.943745340 H9 H 0.333520630 0.578184100 1.204001640 H10 H 0.382266750 0.691622580 1.005567730 H11 H -0.193870820 0.564720830 0.969535910 H12 H -0.077519890 0.487658480 1.178332000 H13 H -0.206880830 0.472568410 1.143965700 H14 H 0.454060940 0.618130400 1.185234720 H15 H 0.334670000 0.659112130 0.339483870 H16 H 0.225950370 0.697359230 0.477900630 H17 H 0.328805300 0.585023180 0.572321440 H18 H -0.216941960 0.795682180 1.212054440 H19 H -0.117101410 0.782290950 1.020554010 H20 H -0.152089400 0.704073750 1.332988560 N1 N 0.410483720 0.624602380 1.150995630 N2 N -0.173877390 0.495900300 1.114487280 N3 N -0.179688150 0.772863640 1.193341250 N4 N 0.308014000 0.652112710 0.421852040 O1 O -0.282375990 0.503226720 1.046439740 O2 O 0.498407370 0.675200730 1.095256630 O3 O -0.251343570 0.764193000 1.384872390 O4 O 0.400315340 0.602851310 0.354030070 #END data_SH1_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 _cell_length_a 28.3247 _cell_length_b 28.0279 _cell_length_c 14.4774 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689438740 0.112726010 0.433934090 C2 C 0.689907470 0.089613040 0.337913500 C3 C 0.689702540 0.038236070 0.346067100 C4 C 0.690056880 0.010501190 0.268484740 C5 C 0.690633800 0.032565340 0.179591770 C6 C 0.690841030 0.084253670 0.170848260 C7 C 0.690446130 0.111864550 0.254692360 C8 C 0.688945650 0.069062800 0.497780640 C9 C 0.689110400 0.025652360 0.443958810 C10 C 0.688731410 -0.017629740 0.487327380 C11 C 0.688168180 -0.019658030 0.585873030 C12 C 0.687999800 0.023885030 0.640497090 C13 C 0.688420130 0.068572960 0.591485720 C14 C 0.731549590 0.145985940 0.450918770 C15 C 0.715243310 0.193435860 0.473353550 C16 C 0.747108400 0.228848440 0.491122720 C17 C 0.796467630 0.218672760 0.487392460 C18 C 0.813139730 0.170998750 0.464865020 C19 C 0.778139690 0.134956310 0.446709490 C20 C 0.647346460 0.146245350 0.449100900 C21 C 0.663682790 0.193595250 0.472237130 C22 C 0.631841210 0.229206410 0.488624230 C23 C 0.582475900 0.219340590 0.482736400 C24 C 0.565772650 0.171770380 0.459487980 C25 C 0.600748690 0.135506270 0.442873450 C26 C 0.517885180 0.162598780 0.453955800 C27 C 0.482557430 0.198222330 0.470246200 C28 C 0.548703900 0.254018190 0.498608920 C29 C 0.861020650 0.161523190 0.461443740 C30 C 0.896372170 0.196922910 0.479290200 C31 C 0.830262760 0.253134120 0.504769570 C32 C 0.691405840 0.105260130 0.084426400 C33 C 0.691807480 0.078377330 0.000224600 C34 C 0.691016750 0.006243580 0.098798570 C35 C 0.687449210 0.021520810 0.735900440 C36 C 0.687026500 -0.022610940 0.785887920 C37 C 0.687767850 -0.062468700 0.633360160 H1 H 0.689913800 -0.028161900 0.272737490 H2 H 0.690590340 0.150460440 0.249511590 H3 H 0.688843630 -0.050754150 0.448490250 H4 H 0.688304230 0.101414420 0.631077990 H5 H 0.735772680 0.264782420 0.508131420 H6 H 0.789917280 0.099196680 0.429786290 H7 H 0.643200300 0.265069750 0.506124210 H8 H 0.588945300 0.099818220 0.425459840 H9 H 0.821018160 0.289571720 0.522077910 H10 H 0.873800630 0.126160720 0.444750410 H11 H 0.505080460 0.127317300 0.436701550 H12 H 0.557972960 0.290400270 0.516301760 H13 H 0.478004900 0.269353220 0.504305770 H14 H 0.900972330 0.268018970 0.513597770 H15 H 0.686952950 -0.094831900 0.760319270 H16 H 0.687861600 -0.096614200 0.598245580 H17 H 0.687319820 0.053715340 0.777203610 H18 H 0.691837380 0.008388820 -0.042718220 H19 H 0.690896760 -0.032420270 0.098836060 H20 H 0.691562730 0.143698640 0.077150530 N1 N 0.876464110 0.242556630 0.500776630 N2 N 0.502496050 0.243733730 0.492579350 N3 N 0.691560480 0.027947970 0.016098480 N4 N 0.687236320 -0.063315500 0.726108420 O1 O 0.439620140 0.194297270 0.467348420 O2 O 0.939305650 0.192728160 0.478267760 O3 O 0.692309230 0.092916340 -0.079337400 O4 O 0.686535300 -0.029028600 0.869356240 #END data_SH1_01474 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2686 _cell_length_b 25.0569 _cell_length_c 11.7461 _cell_angle_alpha 90.0 _cell_angle_beta 113.2736 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724030700 0.103693370 0.277472690 C2 C 0.809620470 0.134305560 0.379072270 C3 C 0.859955050 0.100241190 0.485054280 C4 C 0.938888670 0.119631810 0.586615390 C5 C 0.971178570 0.173612340 0.587297570 C6 C 0.920882970 0.208131530 0.480963560 C7 C 0.838136300 0.185780640 0.376276810 C8 C 0.730867380 0.048516380 0.336757490 C9 C 0.811736640 0.047708590 0.459140630 C10 C 0.831095240 0.002191920 0.528680660 C11 C 0.771065000 -0.044415440 0.479733080 C12 C 0.689545330 -0.043898910 0.356631540 C13 C 0.672224290 0.005049060 0.287128400 C14 C 0.618986540 0.129933560 0.240282400 C15 C 0.576225700 0.141983970 0.109339610 C16 C 0.482576490 0.165616150 0.056521080 C17 C 0.427440110 0.178272510 0.131365010 C18 C 0.469993800 0.166258190 0.263217170 C19 C 0.568915940 0.141356710 0.314361740 C20 C 0.736667530 0.102028160 0.153778060 C21 C 0.648287390 0.124898350 0.056370600 C22 C 0.643675430 0.127422230 -0.061897040 C23 C 0.726525550 0.107376100 -0.088473970 C24 C 0.815723320 0.084301770 0.009088870 C25 C 0.816835180 0.082573300 0.132118800 C26 C 0.895549440 0.065008320 -0.017646750 C27 C 0.895821640 0.066387650 -0.139487890 C28 C 0.725924370 0.108923990 -0.206450000 C29 C 0.415957390 0.178677760 0.334863170 C30 C 0.317436590 0.203463180 0.285629840 C31 C 0.332387540 0.202186720 0.082795440 C32 C 0.952747740 0.260351180 0.482586970 C33 C 1.034930580 0.283297230 0.585905350 C34 C 1.050605010 0.195318230 0.687565450 C35 C 0.631867600 -0.089257840 0.310101290 C36 C 0.647969740 -0.138327050 0.377882810 C37 C 0.787313420 -0.091551740 0.546032830 H1 H 0.977955650 0.094865030 0.667389940 H2 H 0.799733250 0.210934080 0.296144600 H3 H 0.891394760 0.000546830 0.620857210 H4 H 0.611751480 0.006179750 0.195152860 H5 H 0.448776330 0.175080970 -0.041606560 H6 H 0.601860990 0.132106960 0.412524600 H7 H 0.578157290 0.144407200 -0.136708800 H8 H 0.882725850 0.065499450 0.206048530 H9 H 0.294953540 0.212528120 -0.014417700 H10 H 0.446937900 0.169900330 0.433083120 H11 H 0.962289900 0.047757160 0.054289210 H12 H 0.662624040 0.125408790 -0.284638700 H13 H 0.803854480 0.091081010 -0.315476460 H14 H 0.212652680 0.231162760 0.119031420 H15 H 0.742098610 -0.169145850 0.546898380 H16 H 0.846357340 -0.095512570 0.638395630 H17 H 0.571015680 -0.089297780 0.218588440 H18 H 1.137620730 0.261800990 0.759520540 H19 H 1.092335280 0.172493210 0.770621030 H20 H 0.915835650 0.286377670 0.403927570 N1 N 0.282231530 0.213643460 0.155384800 N2 N 0.804935680 0.089779810 -0.228791000 N3 N 1.079369210 0.246233830 0.685673750 N4 N 0.729674270 -0.134792250 0.497677670 O1 O 0.961454080 0.050673240 -0.173813190 O2 O 0.263049230 0.216193930 0.339521660 O3 O 1.069454340 0.328539200 0.597710130 O4 O 0.602198780 -0.180575750 0.346522630 #END data_SH1_01475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 25.1028 _cell_length_b 8.4656 _cell_length_c 20.0995 _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 0.842841580 0.917052950 0.548345680 C2 C 0.847703290 0.799409970 0.490634670 C3 C 0.889524210 0.847825440 0.445652720 C4 C 0.900623330 0.759306050 0.390547920 C5 C 0.870705500 0.619100950 0.377759040 C6 C 0.828556980 0.569632660 0.422811900 C7 C 0.818436160 0.666990360 0.480158340 C8 C 0.886348510 1.037805420 0.531512650 C9 C 0.913190410 0.993797020 0.470685840 C10 C 0.953531250 1.085630530 0.446512870 C11 C 0.968931370 1.224912490 0.481663170 C12 C 0.942096380 1.269948160 0.542915210 C13 C 0.899848710 1.169219050 0.566277760 C14 C 0.787204130 0.990538990 0.554344350 C15 C 0.765058520 0.959156890 0.619363970 C16 C 0.715537290 1.014252690 0.635335490 C17 C 0.685925130 1.102775790 0.587491920 C18 C 0.707959820 1.134830280 0.521954180 C19 C 0.760284680 1.074160550 0.507593280 C20 C 0.850109220 0.840413360 0.616889900 C21 C 0.803576640 0.867224730 0.657662060 C22 C 0.801645610 0.808726870 0.720954170 C23 C 0.845778900 0.721193120 0.746438150 C24 C 0.892746260 0.693741440 0.705692150 C25 C 0.892803450 0.757878980 0.639359020 C26 C 0.935267790 0.608791290 0.730853860 C27 C 0.935936940 0.544046580 0.796729030 C28 C 0.845967550 0.659269380 0.810107560 C29 C 0.678949200 1.220693010 0.475987500 C30 C 0.626825340 1.282009120 0.489368090 C31 C 0.635649440 1.161387840 0.600982400 C32 C 0.799818670 0.433654480 0.409959030 C33 C 0.809311100 0.335276340 0.353157150 C34 C 0.880231710 0.525083680 0.322764140 C35 C 0.957325720 1.405070270 0.576573120 C36 C 0.999268580 1.506766300 0.554096630 C37 C 1.009475100 1.322167230 0.459479040 H1 H 0.931831160 0.793107670 0.355989030 H2 H 0.787154550 0.631932440 0.514308440 H3 H 0.974326050 1.055169510 0.400938530 H4 H 0.879382550 1.200942610 0.611870290 H5 H 0.698006650 0.992286520 0.683824310 H6 H 0.777356820 1.096893980 0.458969200 H7 H 0.767161240 0.827225650 0.752585240 H8 H 0.927495460 0.738597010 0.608256680 H9 H 0.616188460 1.143138180 0.648490730 H10 H 0.694984770 1.245216350 0.427071500 H11 H 0.970413900 0.587686080 0.700940840 H12 H 0.812672400 0.674005170 0.843859860 H13 H 0.887830110 0.532421300 0.879479680 H14 H 0.571892930 1.286777980 0.565332690 H15 H 1.052869190 1.523044860 0.476940180 H16 H 1.031595140 1.297657950 0.414344970 H17 H 0.937612630 1.439649470 0.622205200 H18 H 0.858713350 0.325645170 0.271558070 H19 H 0.910850650 0.552989310 0.286620390 H20 H 0.768367430 0.395782120 0.443173320 N1 N 0.608694920 1.244305530 0.555026390 N2 N 0.888036330 0.577366170 0.832784860 N3 N 0.851463380 0.393803890 0.311964780 N4 N 1.023131780 1.452481800 0.493558340 O1 O 0.970949440 0.467662880 0.824086210 O2 O 0.597693910 1.358758240 0.452944210 O3 O 0.786657060 0.213543650 0.336838070 O4 O 1.016033350 1.628124660 0.579473590 #END data_SH1_01476 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.2363 _cell_length_b 19.9341 _cell_length_c 18.8877 _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 0.999309160 0.248488080 0.093767120 C2 C 0.945190120 0.289073550 0.036142770 C3 C 0.842554650 0.303412290 0.057338870 C4 C 0.780611360 0.339220910 0.013546500 C5 C 0.817876530 0.362292230 -0.053089670 C6 C 0.921092210 0.348054040 -0.074777040 C7 C 0.983288560 0.310148580 -0.026725010 C8 C 0.916619560 0.241183100 0.150124800 C9 C 0.825061770 0.274091340 0.127135810 C10 C 0.741507520 0.273674040 0.169582590 C11 C 0.745286840 0.240609750 0.236593960 C12 C 0.837174900 0.207382030 0.260082550 C13 C 0.923102180 0.209256490 0.213401090 C14 C 1.040196950 0.181035500 0.067224530 C15 C 1.147974020 0.177133370 0.078623840 C16 C 1.199904080 0.120997580 0.058723090 C17 C 1.147103450 0.066397410 0.026699630 C18 C 1.038630960 0.069966600 0.015064580 C19 C 0.987438960 0.130208610 0.036969090 C20 C 1.095238240 0.282673930 0.121564160 C21 C 1.181678530 0.239371090 0.111895520 C22 C 1.275256060 0.260134790 0.133102030 C23 C 1.286998430 0.324708570 0.164770140 C24 C 1.200344410 0.368563710 0.174672930 C25 C 1.103401030 0.344331680 0.151441240 C26 C 1.212551610 0.431010190 0.205392100 C27 C 1.308409610 0.455988850 0.228833500 C28 C 1.379911200 0.348277290 0.187190810 C29 C 0.988222330 0.016802480 -0.015987630 C30 C 1.037869300 -0.043541670 -0.038136320 C31 C 1.195836710 0.008395050 0.005549750 C32 C 0.956424740 0.370625780 -0.139428520 C33 C 0.895661960 0.408408000 -0.187945710 C34 C 0.758514140 0.398721720 -0.099481140 C35 C 0.840031010 0.175510560 0.325082290 C36 C 0.755298760 0.173114760 0.372250440 C37 C 0.663008370 0.238624560 0.281671060 H1 H 0.703223890 0.350655540 0.028228340 H2 H 1.060469470 0.299058800 -0.042008940 H3 H 0.671822710 0.298021650 0.153544930 H4 H 0.992277410 0.184742890 0.230033030 H5 H 1.280867810 0.116819690 0.066699010 H6 H 0.906545760 0.133768690 0.028705560 H7 H 1.341383440 0.228562630 0.126433200 H8 H 1.037921340 0.376349270 0.158408280 H9 H 1.276479280 0.001436010 0.012191850 H10 H 0.907495170 0.018947930 -0.024880060 H11 H 1.148552180 0.464040260 0.213004100 H12 H 1.448453850 0.318975920 0.181874660 H13 H 1.457095790 0.426108910 0.233065490 H14 H 1.180563110 -0.084484900 -0.039775140 H15 H 0.608067650 0.205943150 0.377094750 H16 H 0.591563910 0.262031230 0.268449640 H17 H 0.908043300 0.150629060 0.343065810 H18 H 0.751534670 0.446442650 -0.195487830 H19 H 0.680789540 0.411600700 -0.087638480 H20 H 1.033121370 0.360304220 -0.156076730 N1 N 1.144257360 -0.042189750 -0.024441160 N2 N 1.388750860 0.409247940 0.216804810 N3 N 0.795547950 0.419789110 -0.161837090 N4 N 0.668703760 0.207156960 0.344418660 O1 O 1.328161840 0.509842740 0.256454020 O2 O 1.001481440 -0.093344930 -0.065915630 O3 O 0.918542390 0.430792590 -0.245996070 O4 O 0.749051620 0.146675810 0.430445330 #END data_SH1_01477 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 54.0902 _cell_length_b 15.7985 _cell_length_c 13.2993 _cell_angle_alpha 90.0 _cell_angle_beta 124.4699 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355018340 0.814450530 0.044628270 C2 C 0.349165080 0.762490260 -0.064261120 C3 C 0.320331010 0.784177170 -0.172959840 C4 C 0.310618610 0.745124010 -0.280971770 C5 C 0.329096700 0.682934310 -0.285671430 C6 C 0.358144640 0.660783930 -0.176640270 C7 C 0.367343060 0.703760260 -0.065137070 C8 C 0.326448880 0.868116640 -0.013498960 C9 C 0.306421950 0.848859710 -0.141878600 C10 C 0.279524940 0.889727610 -0.211487230 C11 C 0.271373560 0.951396610 -0.156672270 C12 C 0.291416000 0.971106620 -0.027516380 C13 C 0.319487580 0.926283220 0.041808050 C14 C 0.360693350 0.759668070 0.150974790 C15 C 0.389605100 0.779334180 0.260640440 C16 C 0.399182990 0.737611880 0.366722770 C17 C 0.380484510 0.674661950 0.368455640 C18 C 0.351357060 0.654537080 0.258435020 C19 C 0.342309410 0.700284360 0.149045990 C20 C 0.383770940 0.867519830 0.105288430 C21 C 0.403736850 0.845373390 0.232664270 C22 C 0.430776610 0.885245080 0.304182140 C23 C 0.439140660 0.948728820 0.252346420 C24 C 0.419160990 0.971352260 0.124219140 C25 C 0.390929390 0.927490990 0.052802110 C26 C 0.427481250 1.032917650 0.074925080 C27 C 0.455478930 1.077240960 0.144542100 C28 C 0.466226590 0.991084250 0.320454980 C29 C 0.333421960 0.593466730 0.261108860 C30 C 0.342043020 0.547280750 0.369079380 C31 C 0.389044490 0.630504560 0.473234230 C32 C 0.375863280 0.600460060 -0.182188950 C33 C 0.367090090 0.557023300 -0.292296150 C34 C 0.320388960 0.641427710 -0.392487540 C35 C 0.283305350 1.030944240 0.024662680 C36 C 0.255469530 1.076190010 -0.042843760 C37 C 0.244441580 0.994661120 -0.222759910 H1 H 0.289054230 0.760277690 -0.363904530 H2 H 0.388937810 0.688058830 0.017086560 H3 H 0.264084260 0.876416430 -0.308105050 H4 H 0.334718350 0.940151670 0.138255390 H5 H 0.420802230 0.751204590 0.450327600 H6 H 0.320660290 0.686115960 0.066115070 H7 H 0.446175380 0.869770120 0.400099740 H8 H 0.375741180 0.943538110 -0.042914250 H9 H 0.410352950 0.641411400 0.559254540 H10 H 0.311703370 0.578013800 0.179732140 H11 H 0.412776470 1.050229000 -0.020333640 H12 H 0.482462960 0.978268050 0.416514510 H13 H 0.493401830 1.081223110 0.319866270 H14 H 0.377450110 0.539572600 0.549385410 H15 H 0.217579790 1.083742320 -0.217922450 H16 H 0.228172080 0.983977950 -0.319392430 H17 H 0.298058720 1.046083800 0.120708100 H18 H 0.331668900 0.553097940 -0.472894230 H19 H 0.299125320 0.653972790 -0.477958910 H20 H 0.397520720 0.583510760 -0.101573350 N1 N 0.370999030 0.571612040 0.472226780 N2 N 0.473515400 1.050526130 0.269302030 N3 N 0.338226270 0.583184900 -0.394254520 N4 N 0.237355090 1.052364290 -0.168823550 O1 O 0.465155990 1.132329260 0.111088670 O2 O 0.328181050 0.492396120 0.382218760 O3 O 0.380763700 0.503046600 -0.308020070 O4 O 0.245980860 1.129945270 -0.006807190 #END data_SH1_01478 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.2467 _cell_length_b 14.4662 _cell_length_c 28.5671 _cell_angle_alpha 90.0 _cell_angle_beta 126.4964 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262202060 0.178607290 0.099797410 C2 C 0.306994500 0.274401110 0.117328030 C3 C 0.405108670 0.265575660 0.154598270 C4 C 0.458611390 0.342857410 0.175349720 C5 C 0.417035680 0.432103570 0.160006440 C6 C 0.318330470 0.441523400 0.122512510 C7 C 0.265023660 0.357973540 0.101798300 C8 C 0.345212010 0.114146680 0.131037070 C9 C 0.428510750 0.167446800 0.162989710 C10 C 0.510926790 0.123484620 0.194107050 C11 C 0.514156020 0.024838070 0.194823380 C12 C 0.430598600 -0.029263160 0.162768710 C13 C 0.345533330 0.020364330 0.130678220 C14 C 0.198223570 0.162109240 0.117125070 C15 C 0.107534990 0.140245680 0.066332280 C16 C 0.039515190 0.122973740 0.071957930 C17 C 0.058611800 0.126655370 0.128190370 C18 C 0.149726400 0.148609370 0.179508550 C19 C 0.218975780 0.166254670 0.171243910 C20 C 0.198372440 0.163794710 0.033691540 C21 C 0.107625150 0.141281030 0.015242630 C22 C 0.039713600 0.125291040 -0.042257790 C23 C 0.058974040 0.130975110 -0.083851660 C24 C 0.150145780 0.153597620 -0.065604500 C25 C 0.219282870 0.169811860 -0.004528250 C26 C 0.168066290 0.158937170 -0.106244630 C27 C 0.100157910 0.143038440 -0.167200500 C28 C -0.007135840 0.115484860 -0.142578290 C29 C 0.167494340 0.151988450 0.233767910 C30 C 0.099472410 0.134644690 0.242849670 C31 C -0.007602420 0.109766620 0.136419110 C32 C 0.278759480 0.528282870 0.107923870 C33 C 0.330677470 0.612200110 0.128114210 C34 C 0.467859330 0.512616900 0.179761740 C35 C 0.434490340 -0.124769380 0.163749220 C36 C 0.518486460 -0.175366510 0.195429460 C37 C 0.595644300 -0.023239680 0.225566980 H1 H 0.532458300 0.338100510 0.203411910 H2 H 0.191311260 0.363658300 0.073788210 H3 H 0.574473410 0.161921970 0.218470540 H4 H 0.282522410 -0.018832410 0.106515980 H5 H -0.029171280 0.106399270 0.034493940 H6 H 0.287325250 0.182746580 0.209017370 H7 H -0.029011610 0.108260940 -0.057233860 H8 H 0.287675940 0.186757060 0.009880500 H9 H -0.077268840 0.092902210 0.100654390 H10 H 0.235075900 0.168257080 0.272242090 H11 H 0.235689000 0.175726540 -0.093122870 H12 H -0.076837830 0.098265080 -0.159999640 H13 H -0.035943120 0.109867230 -0.223677370 H14 H -0.036632470 0.101239750 0.195446590 H15 H 0.656649020 -0.150714210 0.248110300 H16 H 0.661117470 0.011459080 0.250649470 H17 H 0.372704300 -0.165686680 0.140042140 H18 H 0.464688390 0.654268660 0.179304800 H19 H 0.541735340 0.512078450 0.207856190 H20 H 0.205361530 0.536062270 0.080045550 N1 N 0.012287380 0.113700790 0.189823230 N2 N 0.012901660 0.121310490 -0.180744770 N3 N 0.426930360 0.595660840 0.164635170 N4 N 0.596654050 -0.116069130 0.225464670 O1 O 0.107999210 0.145817630 -0.206780550 O2 O 0.107171600 0.135683470 0.288359230 O3 O 0.303419080 0.692010740 0.118168150 O4 O 0.530201450 -0.258981160 0.199451580 #END data_SH1_01479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 8.6132 _cell_length_b 25.1587 _cell_length_c 37.0534 _cell_angle_alpha 90.0 _cell_angle_beta 64.6623 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.457982660 0.928220420 0.413603200 C2 C 0.390484390 0.919115790 0.381925380 C3 C 0.492298980 0.879197620 0.353677560 C4 C 0.454090500 0.864932520 0.322825830 C5 C 0.313332270 0.889666030 0.318703620 C6 C 0.210281960 0.929872510 0.347020750 C7 C 0.255819760 0.943482920 0.378994510 C8 C 0.609203130 0.889241840 0.400426750 C9 C 0.626220620 0.860902170 0.365007990 C10 C 0.753475090 0.824031130 0.348156930 C11 C 0.869125880 0.813729980 0.365734140 C12 C 0.852782310 0.842099960 0.401382260 C13 C 0.716593580 0.880548830 0.417972410 C14 C 0.510068910 0.986026310 0.415700930 C15 C 0.414148350 1.007070290 0.455412390 C16 C 0.440686560 1.058187400 0.463879570 C17 C 0.563469010 1.090554810 0.433317070 C18 C 0.660493650 1.069643150 0.393280460 C19 C 0.627748550 1.015552480 0.385895380 C20 C 0.322130010 0.918497320 0.456360090 C21 C 0.299062070 0.965720620 0.480309090 C22 C 0.183397000 0.965748760 0.519538410 C23 C 0.085788780 0.918947900 0.536645400 C24 C 0.108318380 0.871270740 0.512725230 C25 C 0.231803600 0.873292120 0.471552950 C26 C 0.013117120 0.826159150 0.529585690 C27 C -0.110356590 0.823394510 0.570495300 C28 C -0.033029480 0.916753340 0.576171810 C29 C 0.779110540 1.101325160 0.363900200 C30 C 0.813436490 1.155236520 0.370683050 C31 C 0.595525850 1.142537540 0.440221260 C32 C 0.074248720 0.953583760 0.342752840 C33 C 0.026998320 0.940562540 0.311132120 C34 C 0.268942540 0.876769070 0.288057540 C35 C 0.965457960 0.831818350 0.418168620 C36 C 1.101757260 0.793708210 0.402086130 C37 C 1.000212960 0.776853100 0.349940060 H1 H 0.528570640 0.835060290 0.301209680 H2 H 0.180397370 0.973383190 0.400396960 H3 H 0.768994750 0.802207560 0.321555720 H4 H 0.702445090 0.902090660 0.444552490 H5 H 0.370297580 1.074939160 0.493465230 H6 H 0.698893320 0.999282270 0.356212780 H7 H 0.163665020 1.000700580 0.538165240 H8 H 0.250339730 0.838108110 0.453259790 H9 H 0.529174360 1.161332740 0.469141520 H10 H 0.852008150 1.086145650 0.334005400 H11 H 0.028896670 0.790463650 0.512044610 H12 H -0.058079280 0.950398520 0.596150420 H13 H -0.209862880 0.870940410 0.620455920 H14 H 0.734428650 1.210113390 0.416229720 H15 H 1.202805370 0.740888600 0.355328430 H16 H 1.021815190 0.753924510 0.323452240 H17 H 0.954415250 0.852713220 0.444699960 H18 H 0.104275670 0.890988010 0.262363670 H19 H 0.338631800 0.847270120 0.265639120 H20 H -0.003268350 0.983551140 0.363664660 N1 N 0.711780660 1.172075890 0.410907810 N2 N -0.123092180 0.872191460 0.591477010 N3 N 0.135876990 0.900680400 0.284903790 N4 N 1.107136300 0.767964450 0.367101590 O1 O -0.201119360 0.786040770 0.588499360 O2 O 0.914368690 1.186743440 0.347223760 O3 O -0.089597990 0.958727160 0.304420510 O4 O 1.208180270 0.781398190 0.414247970 #END data_SH1_01480 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.1267 _cell_length_b 15.0763 _cell_length_c 34.4282 _cell_angle_alpha 90.0 _cell_angle_beta 40.2056 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.043605210 0.746381940 0.486745150 C2 C 0.098872860 0.830430760 0.454976680 C3 C 0.061214070 0.900238440 0.498294220 C4 C 0.100266100 0.981219700 0.479525090 C5 C 0.178283980 0.996339550 0.417016140 C6 C 0.216564360 0.926393080 0.373158500 C7 C 0.172904630 0.842281040 0.395242370 C8 C -0.029628490 0.775652140 0.552823180 C9 C -0.017468480 0.866694100 0.558209330 C10 C -0.075631280 0.906227330 0.613468550 C11 C -0.148263830 0.857110960 0.665681600 C12 C -0.160923410 0.765454330 0.660606850 C13 C -0.097809290 0.726876060 0.601374920 C14 C 0.012450130 0.714161090 0.463585610 C15 C 0.040806960 0.624276140 0.441531250 C16 C 0.020006010 0.582517040 0.418733370 C17 C -0.029790070 0.628160740 0.416867950 C18 C -0.058560830 0.718632810 0.438988260 C19 C -0.034934830 0.759663250 0.462555920 C20 C 0.092750090 0.665287740 0.475582130 C21 C 0.089980150 0.594350250 0.448875050 C22 C 0.129939140 0.515614550 0.435148330 C23 C 0.174313970 0.503961890 0.447330530 C24 C 0.177372400 0.575061000 0.474204900 C25 C 0.134240130 0.656700000 0.487823150 C26 C 0.220535580 0.563086920 0.485810910 C27 C 0.263835790 0.482336660 0.472568620 C28 C 0.215875550 0.425710930 0.434351140 C29 C -0.106763940 0.762234900 0.436979080 C30 C -0.130892480 0.722501390 0.413687120 C31 C -0.052702080 0.589114780 0.394291870 C32 C 0.292133870 0.941736720 0.312724780 C33 C 0.336500350 1.024988820 0.289902160 C34 C 0.220529360 1.076981570 0.395519030 C35 C -0.231483680 0.718479590 0.711460700 C36 C -0.294962410 0.755740870 0.770770740 C37 C -0.209118900 0.893789420 0.722699350 H1 H 0.073290010 1.034747360 0.511154840 H2 H 0.200515030 0.789338120 0.363187250 H3 H -0.067968230 0.974517960 0.618726060 H4 H -0.106195560 0.658595690 0.596720930 H5 H 0.040518790 0.515032020 0.401883230 H6 H -0.055815320 0.827111090 0.479248370 H7 H 0.128807680 0.461302470 0.415066080 H8 H 0.135833230 0.710452650 0.507885610 H9 H -0.034052460 0.521973240 0.376886270 H10 H -0.128503750 0.829577180 0.453330980 H11 H 0.223202100 0.615580630 0.505801860 H12 H 0.216881720 0.369320890 0.414298890 H13 H 0.287413990 0.359050350 0.436626240 H14 H -0.116083620 0.604510630 0.376471670 H15 H -0.321082620 0.873428830 0.812622130 H16 H -0.204788590 0.961590460 0.730647540 H17 H -0.241507330 0.650227840 0.708179320 H18 H 0.324345930 1.148630780 0.321120580 H19 H 0.196606720 1.132735980 0.424982120 H20 H 0.321163300 0.890128040 0.279712080 N1 N -0.099600280 0.633622050 0.393089730 N2 N 0.257138540 0.416591660 0.446286930 N3 N 0.293836530 1.089351610 0.336467730 N4 N -0.276817600 0.846027530 0.771032570 O1 O 0.303701350 0.464309430 0.480762210 O2 O -0.172936080 0.754311580 0.409661550 O3 O 0.403107980 1.046036810 0.237921350 O4 O -0.359387220 0.720918970 0.818574170 #END data_SH1_01481 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1977 _cell_length_b 20.5556 _cell_length_c 16.8912 _cell_angle_alpha 90.0 _cell_angle_beta 51.2815 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.456640340 0.206743810 0.741369890 C2 C 0.509389100 0.163884510 0.649419880 C3 C 0.640929520 0.133410300 0.611183510 C4 C 0.706658640 0.092990480 0.529064260 C5 C 0.644674770 0.081117630 0.481445780 C6 C 0.512299380 0.111616350 0.519511240 C7 C 0.447282910 0.153782580 0.606225140 C8 C 0.572102860 0.197489520 0.751550210 C9 C 0.679326810 0.153984210 0.673725210 C10 C 0.792493710 0.138983230 0.668882780 C11 C 0.804016050 0.166499050 0.741026680 C12 C 0.696506320 0.210324280 0.819567050 C13 C 0.579398310 0.224579930 0.821385070 C14 C 0.434980360 0.278023430 0.727258310 C15 C 0.291360670 0.297464100 0.806584890 C16 C 0.249156380 0.359386690 0.808442660 C17 C 0.347634950 0.404602980 0.731715420 C18 C 0.492359570 0.385383430 0.651643000 C19 C 0.531523900 0.319591070 0.653088870 C20 C 0.310071010 0.187566830 0.837244690 C21 C 0.214872700 0.242073720 0.873931420 C22 C 0.078157720 0.235557840 0.959000030 C23 C 0.030168980 0.174713470 1.011212540 C24 C 0.125381130 0.119640390 0.974735610 C25 C 0.268367740 0.129026170 0.884795740 C26 C 0.077823080 0.060924830 1.025864180 C27 C -0.064069140 0.050658530 1.115471950 C28 C -0.107043930 0.165384920 1.097636740 C29 C 0.586893030 0.429555900 0.577703090 C30 C 0.549866180 0.495223110 0.575006530 C31 C 0.310676990 0.467868070 0.729910330 C32 C 0.453179490 0.099795050 0.472825920 C33 C 0.516319910 0.057992510 0.386469040 C34 C 0.706602420 0.040669280 0.398130710 C35 C 0.708676760 0.236702080 0.889070120 C36 C 0.824431430 0.223089040 0.888462300 C37 C 0.916246880 0.153004290 0.739678880 H1 H 0.805527080 0.069507420 0.498877250 H2 H 0.348520280 0.176947140 0.635663420 H3 H 0.874453640 0.106438020 0.611172900 H4 H 0.498210770 0.257166550 0.879415010 H5 H 0.141887380 0.375198540 0.867194020 H6 H 0.639005050 0.304388370 0.593969100 H7 H 0.004556810 0.275749910 0.988107720 H8 H 0.340872280 0.088496100 0.856490460 H9 H 0.205225520 0.486326820 0.786561590 H10 H 0.694853820 0.415746830 0.517775730 H11 H 0.147824630 0.019629780 0.999351140 H12 H -0.185036730 0.203728710 1.130095460 H13 H -0.250014150 0.101209170 1.208457810 H14 H 0.377519150 0.555617030 0.656068770 H15 H 1.006960240 0.169429860 0.806939030 H16 H 1.001058930 0.120900570 0.683871390 H17 H 0.629246490 0.269373260 0.947826920 H18 H 0.692033870 0.000679450 0.293846970 H19 H 0.805200090 0.015952490 0.364783150 H20 H 0.354685140 0.122247810 0.500555590 N1 N 0.405508210 0.509372080 0.656806620 N2 N -0.149319530 0.107609700 1.145214530 N3 N 0.645939270 0.030380180 0.354841550 N4 N 0.924375770 0.179575610 0.808501730 O1 O -0.117541950 0.001362850 1.166574630 O2 O 0.623791220 0.538178630 0.513956100 O3 O 0.474128170 0.044036070 0.339350340 O4 O 0.846175960 0.243389690 0.945510850 #END data_SH1_01482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2227 _cell_length_b 21.3478 _cell_length_c 14.2058 _cell_angle_alpha 90.0 _cell_angle_beta 65.6195 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.738363820 0.355467840 0.120861300 C2 C 0.771431960 0.377492310 0.207023330 C3 C 0.696240850 0.352036960 0.305321910 C4 C 0.710659250 0.365830030 0.392879550 C5 C 0.800239330 0.405445980 0.386592860 C6 C 0.876251540 0.431234960 0.287925290 C7 C 0.857469780 0.415279040 0.197977110 C8 C 0.636266880 0.314722660 0.180455870 C9 C 0.613479160 0.313597650 0.289053030 C10 C 0.525644000 0.279895140 0.356507560 C11 C 0.456767540 0.245903420 0.319063290 C12 C 0.479196250 0.246818200 0.209866180 C13 C 0.572718540 0.283042800 0.142003770 C14 C 0.714444280 0.409572310 0.061978070 C15 C 0.786138680 0.405529940 -0.046888710 C16 C 0.778647630 0.449345040 -0.113800870 C17 C 0.699734850 0.498983510 -0.075527760 C18 C 0.627297360 0.503349960 0.033944430 C19 C 0.638486260 0.456027650 0.101214940 C20 C 0.831339600 0.320086680 0.033989300 C21 C 0.857720720 0.350736080 -0.064026900 C22 C 0.938678400 0.326851120 -0.152116650 C23 C 0.996845900 0.271582700 -0.146659490 C24 C 0.970743470 0.240480580 -0.048282880 C25 C 0.884758980 0.267511660 0.042246770 C26 C 1.027590840 0.186982630 -0.043854430 C27 C 1.113405000 0.159400580 -0.133097270 C28 C 1.079525540 0.245389870 -0.233331580 C29 C 0.551152310 0.551610200 0.070205390 C30 C 0.538816960 0.599128880 0.004455460 C31 C 0.688572050 0.544577930 -0.139744060 C32 C 0.962731160 0.469558840 0.282694940 C33 C 0.982737560 0.485959470 0.371352810 C34 C 0.818721520 0.420948690 0.472705370 C35 C 0.411978050 0.213728820 0.174407740 C36 C 0.318553610 0.177423850 0.240758670 C37 C 0.366807890 0.211026730 0.383851780 H1 H 0.655338080 0.347306880 0.467645340 H2 H 0.913327820 0.434079960 0.123733510 H3 H 0.506759520 0.278286280 0.438433580 H4 H 0.590710330 0.284274530 0.060320800 H5 H 0.831541970 0.447362760 -0.195914150 H6 H 0.585166130 0.458531590 0.183095200 H7 H 0.960064680 0.348986650 -0.226685390 H8 H 0.864161110 0.244948620 0.116283090 H9 H 0.739084960 0.544957890 -0.222279320 H10 H 0.496844130 0.555286380 0.151538680 H11 H 1.008809480 0.163472830 0.028973930 H12 H 1.104349190 0.265450610 -0.309709650 H13 H 1.193349570 0.174507750 -0.289805410 H14 H 0.606012030 0.623943410 -0.149218360 H15 H 0.237697070 0.154082670 0.394518830 H16 H 0.344032140 0.207722350 0.466235340 H17 H 0.427946400 0.214097990 0.093285280 H18 H 0.916570780 0.469438470 0.528001790 H19 H 0.766228750 0.403840060 0.549245870 H20 H 1.019779630 0.488995210 0.209644860 N1 N 0.613615020 0.590743940 -0.101623870 N2 N 1.132895540 0.193366770 -0.225926930 N3 N 0.903654000 0.458328940 0.464526490 N4 N 0.303431300 0.179499310 0.346505590 O1 O 1.168827400 0.112639000 -0.138506060 O2 O 0.475007380 0.643615780 0.027590930 O3 O 1.055843600 0.519115320 0.376040800 O4 O 0.253837030 0.146555170 0.218349050 #END data_SH1_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 14.4059 _cell_length_b 15.908 _cell_length_c 15.9687 _cell_angle_alpha 90.0 _cell_angle_beta 94.8062 _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 0.824637300 0.683906570 0.525209700 C2 C 0.802961280 0.774789470 0.549024760 C3 C 0.723792570 0.805945180 0.496585990 C4 C 0.692523270 0.885981510 0.507260070 C5 C 0.738473410 0.938449310 0.570377150 C6 C 0.818195070 0.907520320 0.623393060 C7 C 0.848394430 0.822743100 0.609629810 C8 C 0.749397810 0.666498300 0.453576340 C9 C 0.690989870 0.739633260 0.438143490 C10 C 0.619189860 0.737735770 0.376611120 C11 C 0.602326630 0.663226930 0.327834700 C12 C 0.660824410 0.589377050 0.343010850 C13 C 0.735554930 0.594604150 0.408549300 C14 C 0.924023470 0.672159350 0.499480000 C15 C 0.973077820 0.610357120 0.552697210 C16 C 1.063149900 0.590207910 0.540577700 C17 C 1.108309450 0.630504620 0.475171420 C18 C 1.059373210 0.692764030 0.421359760 C19 C 0.964582480 0.711764750 0.436723070 C20 C 0.822167230 0.622190700 0.598778240 C21 C 0.910708940 0.579761700 0.613503060 C22 C 0.923722690 0.521810540 0.676516360 C23 C 0.849472310 0.503537110 0.727551030 C24 C 0.760165160 0.545990230 0.713099040 C25 C 0.750007690 0.606498040 0.645921290 C26 C 0.688718060 0.527834700 0.762897870 C27 C 0.697520120 0.467829990 0.830034200 C28 C 0.858790490 0.445489870 0.792177370 C29 C 1.103752980 0.731413540 0.358192430 C30 C 1.198038920 0.713333300 0.341958510 C31 C 1.199341800 0.612524390 0.460088110 C32 C 0.862199490 0.958856610 0.684329370 C33 C 0.833158900 1.043380510 0.698947990 C34 C 0.709806750 1.019935300 0.583906610 C35 C 0.643885460 0.517533530 0.295415880 C36 C 0.569864860 0.511149270 0.229937350 C37 C 0.530667150 0.657810410 0.264788950 H1 H 0.633209840 0.910879710 0.468692840 H2 H 0.907730850 0.798607090 0.648579370 H3 H 0.574308400 0.791820140 0.363774880 H4 H 0.779902830 0.540144600 0.420757300 H5 H 1.101529500 0.544006180 0.579689020 H6 H 0.926993460 0.758042020 0.397220760 H7 H 0.989553780 0.489076090 0.688863020 H8 H 0.683889860 0.638768070 0.634217300 H9 H 1.240989820 0.566995540 0.497094680 H10 H 1.067955190 0.777833360 0.317787420 H11 H 0.621976160 0.559076780 0.752670320 H12 H 0.922837890 0.410958130 0.807360110 H13 H 0.795211200 0.386944490 0.886411640 H14 H 1.306784840 0.637845440 0.387511850 H15 H 0.463762360 0.583501690 0.173825940 H16 H 0.483721250 0.709772000 0.249210820 H17 H 0.687009380 0.462225100 0.306200980 H18 H 0.732874900 1.127501910 0.653210150 H19 H 0.651080830 1.048083950 0.547343890 H20 H 0.921591510 0.936451590 0.724124870 N1 N 1.240083830 0.651397110 0.398109140 N2 N 0.787767980 0.429550070 0.839201790 N3 N 0.754347950 1.067891810 0.643735460 N4 N 0.516403380 0.586907930 0.219891490 O1 O 0.639696380 0.446827170 0.877769340 O2 O 1.244078010 0.743276010 0.288413590 O3 O 0.866376270 1.094138070 0.750514350 O4 O 0.548444520 0.451465490 0.184181060 #END data_SH1_01484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5023 _cell_length_b 33.4893 _cell_length_c 17.4385 _cell_angle_alpha 90.0 _cell_angle_beta 95.9974 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.260606910 0.612935920 0.378089390 C2 C 0.350455100 0.604782390 0.430256890 C3 C 0.335983810 0.610859120 0.510148860 C4 C 0.407418850 0.605188800 0.566621250 C5 C 0.496176860 0.593260130 0.546209480 C6 C 0.511257220 0.587085950 0.465921550 C7 C 0.433751070 0.593448640 0.408626540 C8 C 0.193293320 0.624317430 0.436721680 C9 C 0.239746970 0.622818460 0.514108080 C10 C 0.192274930 0.631923160 0.575471380 C11 C 0.096759870 0.642888370 0.562637640 C12 C 0.049548080 0.644461930 0.484910960 C13 C 0.102657540 0.634603280 0.422243100 C14 C 0.270983820 0.645505610 0.317761160 C15 C 0.246648930 0.629953380 0.241031330 C16 C 0.251060340 0.654098250 0.178385660 C17 C 0.279776650 0.694670450 0.189234020 C18 C 0.304368200 0.710531330 0.266289850 C19 C 0.298571910 0.683870720 0.330365280 C20 C 0.227714390 0.577130690 0.327617310 C21 C 0.220156780 0.588084610 0.247066280 C22 C 0.191838030 0.560497190 0.191875060 C23 C 0.169848800 0.520899170 0.214274620 C24 C 0.177290310 0.509658350 0.295235620 C25 C 0.207422660 0.539824010 0.351124880 C26 C 0.155837020 0.471224910 0.316304860 C27 C 0.125747690 0.440804010 0.261522610 C28 C 0.140874810 0.491787570 0.160871540 C29 C 0.332084420 0.749869920 0.276156200 C30 C 0.338285190 0.776846300 0.213105460 C31 C 0.285478100 0.720430990 0.127927320 C32 C 0.597493720 0.575538020 0.446779010 C33 C 0.675440310 0.569064770 0.502980950 C34 C 0.570900020 0.587101490 0.600969850 C35 C -0.042974890 0.655114600 0.473120240 C36 C -0.096955770 0.665024840 0.534749810 C37 C 0.045367530 0.652395580 0.622585280 H1 H 0.398349180 0.609556530 0.627049400 H2 H 0.443707070 0.588983200 0.348456150 H3 H 0.225563800 0.631022370 0.634158040 H4 H 0.068603240 0.635616290 0.363880660 H5 H 0.233155430 0.643142480 0.120154920 H6 H 0.316652950 0.695175770 0.388254200 H7 H 0.185593920 0.567970350 0.130988770 H8 H 0.213368010 0.531982990 0.411772630 H9 H 0.268467100 0.711149430 0.068604080 H10 H 0.350530590 0.761971220 0.333261160 H11 H 0.161144510 0.462549630 0.376402550 H12 H 0.133392250 0.497537670 0.099381280 H13 H 0.099498660 0.433636210 0.144073990 H14 H 0.316690040 0.777117120 0.094587740 H15 H -0.081501700 0.669527730 0.653081230 H16 H 0.074930240 0.652008960 0.682279510 H17 H -0.078766910 0.656378270 0.415502210 H18 H 0.707973860 0.571443860 0.620611400 H19 H 0.565904380 0.591008430 0.662085390 H20 H 0.609455360 0.570860770 0.387198250 N1 N 0.312706980 0.758459340 0.139827530 N2 N 0.120658560 0.454771890 0.183582050 N3 N 0.653627380 0.575887720 0.580118420 N4 N -0.044394710 0.662604640 0.608827980 O1 O 0.105068870 0.406133460 0.273283150 O2 O 0.361711370 0.811907770 0.214819290 O3 O 0.754214180 0.558915310 0.492946400 O4 O -0.178459760 0.674787100 0.531309040 #END data_SH1_01485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 33.0607 _cell_length_b 36.7895 _cell_length_c 13.6091 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.684517640 0.499945920 0.350594500 C2 C 0.713682990 0.530957350 0.325045220 C3 C 0.755088920 0.518939590 0.334945910 C4 C 0.786107620 0.542402920 0.315623190 C5 C 0.777352290 0.578760800 0.285687780 C6 C 0.735752560 0.591048370 0.275560460 C7 C 0.704173960 0.565274570 0.296775970 C8 C 0.713690160 0.468940100 0.376141690 C9 C 0.755093440 0.480963710 0.366227600 C10 C 0.786117140 0.457505330 0.385551690 C11 C 0.777368580 0.421147600 0.415500120 C12 C 0.735771400 0.408854390 0.425637370 C13 C 0.704187600 0.434622730 0.404421580 C14 C 0.655345680 0.509396840 0.434412420 C15 C 0.613942290 0.505747440 0.401896970 C16 C 0.582919720 0.512904180 0.465308490 C17 C 0.591669690 0.523972650 0.563602680 C18 C 0.633267100 0.527701710 0.596848780 C19 C 0.664849720 0.519845240 0.527192580 C20 C 0.655351540 0.490496820 0.266759700 C21 C 0.613945790 0.494175580 0.299236260 C22 C 0.582926460 0.487035740 0.235802110 C23 C 0.591681370 0.475955290 0.137521690 C24 C 0.633280350 0.472193320 0.104315510 C25 C 0.664859890 0.480031430 0.173995600 C26 C 0.641426040 0.461449200 0.008973030 C27 C 0.610407880 0.453534940 -0.061409190 C28 C 0.561485110 0.468389670 0.070238340 C29 C 0.641408900 0.538436150 0.692200910 C30 C 0.610387600 0.546374350 0.762555030 C31 C 0.561470500 0.531554870 0.630864430 C32 C 0.727606180 0.626318600 0.246532150 C33 C 0.758623610 0.652351760 0.225108370 C34 C 0.807547840 0.603647150 0.265206080 C35 C 0.727631380 0.373584560 0.454680760 C36 C 0.758654410 0.347557810 0.476112490 C37 C 0.807569090 0.396267680 0.435996180 H1 H 0.817466200 0.534047180 0.322508110 H2 H 0.672968760 0.573956590 0.289613770 H3 H 0.817474060 0.465864460 0.378656570 H4 H 0.672983630 0.425938280 0.411587870 H5 H 0.551562500 0.510369540 0.442700090 H6 H 0.696054310 0.522482190 0.550677910 H7 H 0.551568120 0.489594510 0.258380770 H8 H 0.696065050 0.477368480 0.150536010 H9 H 0.529666620 0.529486330 0.612421950 H10 H 0.672262140 0.541292440 0.717686590 H11 H 0.672280200 0.458566290 -0.016484740 H12 H 0.529680280 0.470482460 0.088652500 H13 H 0.548289530 0.452540270 -0.070556350 H14 H 0.548268750 0.547414550 0.771648100 H15 H 0.820773480 0.344193540 0.478897180 H16 H 0.839372530 0.403088580 0.430380600 H17 H 0.696778790 0.364160850 0.462452080 H18 H 0.820742660 0.655727030 0.222337970 H19 H 0.839352640 0.596831030 0.270821210 H20 H 0.696751930 0.635738650 0.238764920 N1 N 0.570579820 0.541913220 0.722872590 N2 N 0.570598390 0.458022710 -0.021759180 N3 N 0.798433830 0.637680030 0.237192190 N4 N 0.798461350 0.362234650 0.464019400 O1 O 0.613957180 0.443903830 -0.146901650 O2 O 0.613932900 0.556008830 0.848043070 O3 O 0.755072850 0.683977080 0.199073270 O4 O 0.755110810 0.315936020 0.502160820 #END data_SH1_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 41.0429 _cell_length_b 9.8688 _cell_length_c 17.7723 _cell_angle_alpha 90.0 _cell_angle_beta 110.5298 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384073020 1.249483110 0.654752880 C2 C 0.355501830 1.152938480 0.604134170 C3 C 0.366252020 1.013787620 0.622746480 C4 C 0.344582140 0.910753550 0.584274590 C5 C 0.311351730 0.941436320 0.525739780 C6 C 0.300354700 1.081246400 0.506697310 C7 C 0.324140920 1.186070040 0.548914020 C8 C 0.412283470 1.150605230 0.704250400 C9 C 0.401020310 1.012358460 0.684054760 C10 C 0.422308070 0.907560460 0.721334790 C11 C 0.455648250 0.935512960 0.780197540 C12 C 0.467159680 1.074399260 0.800831730 C13 C 0.443763030 1.181159510 0.759828820 C14 C 0.396765000 1.347696840 0.604045440 C15 C 0.392151080 1.486201310 0.624687810 C16 C 0.401802820 1.590494740 0.586483070 C17 C 0.416435210 1.561760490 0.526228140 C18 C 0.421159020 1.422610230 0.505140520 C19 C 0.410568350 1.316404270 0.547145310 C20 C 0.371732040 1.346692650 0.706574650 C21 C 0.376821340 1.485586770 0.687467950 C22 C 0.367530920 1.589124570 0.726830540 C23 C 0.352803530 1.559219770 0.786769840 C24 C 0.347604800 1.419674040 0.806320890 C25 C 0.357828640 1.314296090 0.763139250 C26 C 0.333316100 1.391827470 0.864465190 C27 C 0.322981810 1.495320920 0.908059710 C28 C 0.342927450 1.659978130 0.828454950 C29 C 0.435357530 1.395895910 0.446701010 C30 C 0.446046780 1.500225770 0.404252780 C31 C 0.426663040 1.663317990 0.485669730 C32 C 0.268118940 1.109848820 0.449902420 C33 C 0.244099950 1.006914700 0.407275620 C34 C 0.288387110 0.841212690 0.484981050 C35 C 0.499498080 1.100353730 0.857930110 C36 C 0.523135430 0.995462340 0.899359680 C37 C 0.478242760 0.833419670 0.819787800 H1 H 0.352041130 0.805396150 0.597165990 H2 H 0.316380290 1.290925760 0.535496240 H3 H 0.414461330 0.802830970 0.707246250 H4 H 0.451907430 1.285364510 0.774438370 H5 H 0.398608330 1.695404250 0.600879390 H6 H 0.413892200 1.212011270 0.532208890 H7 H 0.371084000 1.694303160 0.713593690 H8 H 0.354148510 1.209625290 0.776927220 H9 H 0.424095850 1.769748090 0.497533710 H10 H 0.438986700 1.292691460 0.430559930 H11 H 0.329335890 1.288320940 0.879471520 H12 H 0.345858880 1.766628110 0.817766650 H13 H 0.321968820 1.703355290 0.914766140 H14 H 0.447772830 1.708368140 0.399845740 H15 H 0.525839360 0.787248040 0.903602500 H16 H 0.471804470 0.727137090 0.808169200 H17 H 0.508316240 1.203354190 0.873727980 H18 H 0.240632750 0.798951390 0.400639490 H19 H 0.294433430 0.734417830 0.495379000 H20 H 0.259681150 1.213556410 0.435285400 N1 N 0.440355710 1.633342990 0.429255080 N2 N 0.329132220 1.628909970 0.884535010 N3 N 0.257288990 0.873010430 0.430204090 N4 N 0.509454410 0.862661890 0.874908470 O1 O 0.310190030 1.482929550 0.960262660 O2 O 0.458791780 1.488851550 0.351909900 O3 O 0.215171060 1.019986790 0.356281160 O4 O 0.552108150 1.006155420 0.950477210 #END data_SH1_01487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.3761 _cell_length_b 20.3761 _cell_length_c 20.3761 _cell_angle_alpha 103.1777 _cell_angle_beta 103.1777 _cell_angle_gamma 103.1777 _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 0.796738260 0.948545300 0.433531380 C2 C 0.848967810 0.931777840 0.489808650 C3 C 0.908242260 0.993670010 0.528365590 C4 C 0.961266710 0.990391840 0.581193590 C5 C 0.957714480 0.925595650 0.597974910 C6 C 0.898217950 0.863087330 0.559397340 C7 C 0.843732300 0.869310240 0.504229510 C8 C 0.832518590 1.026614950 0.444070050 C9 C 0.898167740 1.051743220 0.500361640 C10 C 0.938742460 1.120217810 0.518590280 C11 C 0.915892670 1.166617550 0.481755280 C12 C 0.849879730 1.141697730 0.425042180 C13 C 0.809076660 1.069102130 0.407869950 C14 C 0.783214590 0.901357380 0.358548930 C15 C 0.708936930 0.864230160 0.327262750 C16 C 0.685203110 0.819111090 0.260284120 C17 C 0.734145280 0.808945560 0.221548410 C18 C 0.808979990 0.846136850 0.252693600 C19 C 0.831289750 0.893069170 0.323412210 C20 C 0.722249850 0.934419850 0.441709980 C21 C 0.671606280 0.884473400 0.378186030 C22 C 0.601746480 0.864363220 0.374126430 C23 C 0.579209920 0.892943920 0.432899210 C24 C 0.629879160 0.943238760 0.497006070 C25 C 0.702852630 0.962715250 0.498607560 C26 C 0.607494680 0.970592000 0.553625470 C27 C 0.535114270 0.951839270 0.553016060 C28 C 0.509196090 0.874445080 0.431693900 C29 C 0.855933440 0.835915910 0.214719890 C30 C 0.834725890 0.789431180 0.144298890 C31 C 0.713049460 0.763945980 0.153600530 C32 C 0.895299060 0.800593970 0.576067950 C33 C 0.949008620 0.793384620 0.630781520 C34 C 1.009878930 0.919276150 0.650902730 C35 C 0.828234060 1.187073760 0.389711240 C36 C 0.868123500 1.259475090 0.406049050 C37 C 0.954848440 1.236400620 0.497992110 H1 H 1.006356230 1.036125080 0.610944040 H2 H 0.798958200 0.823239470 0.474899900 H3 H 0.988263190 1.140391050 0.560673020 H4 H 0.759701310 1.049587000 0.365720750 H5 H 0.629682930 0.790591840 0.235589180 H6 H 0.886900400 0.921249760 0.347498470 H7 H 0.562658340 0.826934250 0.327017580 H8 H 0.741386760 1.000164470 0.545976410 H9 H 0.658368720 0.734141370 0.126326690 H10 H 0.911738350 0.863342390 0.237409710 H11 H 0.644775320 1.008058080 0.601585020 H12 H 0.467921600 0.837362550 0.386140290 H13 H 0.438095660 0.888302400 0.486421110 H14 H 0.744329230 0.722330440 0.068649910 H15 H 0.960946330 1.329903720 0.474704250 H16 H 1.004638240 1.259394980 0.539445130 H17 H 0.779191320 1.169058390 0.347421300 H18 H 1.043619480 0.853507960 0.704409360 H19 H 1.056049860 0.963124150 0.682300590 H20 H 0.851251180 0.753763490 0.547683060 N1 N 0.760246810 0.755399840 0.118393750 N2 N 0.489487860 0.902155550 0.487762390 N3 N 1.005170330 0.857657980 0.665555080 N4 N 0.932070780 1.278868490 0.462465790 O1 O 0.509379420 0.972415720 0.599486550 O2 O 0.871163910 0.776305740 0.105957030 O3 O 0.952052190 0.741294660 0.650031970 O4 O 0.854383340 1.304103380 0.378667620 #END data_SH1_01488 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2764 _cell_length_b 20.7767 _cell_length_c 17.3842 _cell_angle_alpha 90.0 _cell_angle_beta 61.0192 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097731780 0.984702070 0.675282180 C2 C 0.207776830 0.952847260 0.622312700 C3 C 0.268423890 0.958425990 0.668643590 C4 C 0.369229520 0.933180520 0.632947940 C5 C 0.414083810 0.901358660 0.549817220 C6 C 0.353516180 0.895557470 0.502807100 C7 C 0.247670410 0.922962360 0.543240740 C8 C 0.102021680 1.009065160 0.756798850 C9 C 0.203664070 0.992846250 0.750996630 C10 C 0.224452690 1.010126920 0.817053950 C11 C 0.145299210 1.044203810 0.891612880 C12 C 0.042817210 1.060692680 0.897904650 C13 C 0.024873110 1.041397220 0.826562080 C14 C 0.076961680 1.038273820 0.624713350 C15 C -0.018264680 1.024252480 0.618481970 C16 C -0.051510240 1.065928210 0.575826120 C17 C 0.008293910 1.123243610 0.537588990 C18 C 0.104212630 1.137675440 0.543605350 C19 C 0.135852220 1.092213870 0.589228740 C20 C 0.004176370 0.938607180 0.697289920 C21 C -0.062831650 0.963221940 0.662920310 C22 C -0.151142830 0.929489060 0.675167920 C23 C -0.176662160 0.869940080 0.721999960 C24 C -0.109594070 0.844867120 0.756782200 C25 C -0.017484050 0.882243410 0.742118650 C26 C -0.135021960 0.787140940 0.802032440 C27 C -0.226331050 0.749274060 0.817267800 C28 C -0.265016350 0.833810170 0.736297910 C29 C 0.161542980 1.193320810 0.506349540 C30 C 0.131312220 1.239124060 0.460691790 C31 C -0.021682440 1.167105800 0.493689380 C32 C 0.397711290 0.864650390 0.422331120 C33 C 0.502900810 0.837085870 0.381059460 C34 C 0.515706210 0.874937450 0.510630480 C35 C -0.033290270 1.093699730 0.970403960 C36 C -0.016885130 1.113303340 1.042031850 C37 C 0.162050350 1.062879270 0.960349640 H1 H 0.416432540 0.936730180 0.666418860 H2 H 0.201322600 0.919091840 0.509138800 H3 H 0.300157490 0.998519270 0.814279800 H4 H -0.051086060 1.053282140 0.830115990 H5 H -0.122751280 1.056507670 0.570229170 H6 H 0.207181500 1.102174020 0.594363370 H7 H -0.202766590 0.946931640 0.650011350 H8 H 0.033447790 0.864298660 0.767592830 H9 H -0.091996630 1.160220470 0.486078590 H10 H 0.233040590 1.204517560 0.510460510 H11 H -0.085635570 0.768051330 0.828187450 H12 H -0.319316790 0.848833030 0.712717410 H13 H -0.351967380 0.751795880 0.790732550 H14 H 0.013554620 1.252497530 0.426309870 H15 H 0.099114830 1.108387620 1.079735820 H16 H 0.236009460 1.052616490 0.961127630 H17 H -0.109822560 1.106207100 0.975733660 H18 H 0.630394400 0.826059260 0.404149320 H19 H 0.566409220 0.877033340 0.540981440 H20 H 0.353310560 0.860067740 0.386800130 N1 N 0.036093660 1.220638720 0.458352700 N2 N -0.287095510 0.777948260 0.780573680 N3 N 0.555893650 0.845273020 0.432364840 N4 N 0.086155500 1.094888650 1.029693440 O1 O -0.256484640 0.697992490 0.855997930 O2 O 0.175374450 1.289490860 0.425427820 O3 O 0.549883460 0.808886760 0.310738880 O4 O -0.077761040 1.142420190 1.108868870 #END data_SH1_01489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.4628 _cell_length_b 25.852 _cell_length_c 13.2421 _cell_angle_alpha 66.5407 _cell_angle_beta 113.1017 _cell_angle_gamma 84.7659 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301859280 0.349037380 0.779220530 C2 C 0.319993810 0.383239620 0.667263200 C3 C 0.220607180 0.417748010 0.556195180 C4 C 0.218639310 0.451733920 0.445253800 C5 C 0.315153550 0.452905170 0.439847720 C6 C 0.415483310 0.418290830 0.551253800 C7 C 0.413276310 0.383223410 0.665811340 C8 C 0.181512940 0.367699220 0.720221400 C9 C 0.135810770 0.408235290 0.588624520 C10 C 0.029073320 0.430468840 0.517753960 C11 C -0.036772350 0.413430050 0.574450660 C12 C 0.008667330 0.372650200 0.706845950 C13 C 0.121540850 0.350482820 0.777382700 C14 C 0.350960630 0.282135490 0.842687590 C15 C 0.424326650 0.260313290 0.972539270 C16 C 0.477175250 0.201585710 1.046783070 C17 C 0.459449250 0.162060250 0.995336810 C18 C 0.385720110 0.183705890 0.864727290 C19 C 0.332049290 0.245955290 0.790478440 C20 C 0.354989800 0.363082920 0.886706060 C21 C 0.426796900 0.309880480 0.999492500 C22 C 0.482702380 0.312396040 1.107041010 C23 C 0.469727380 0.367779010 1.107201190 C24 C 0.397597350 0.421508940 0.994041080 C25 C 0.340547870 0.416486290 0.883216130 C26 C 0.385629410 0.474920760 0.995209810 C27 C 0.441718230 0.480790680 1.104571220 C28 C 0.524299880 0.372897700 1.213340850 C29 C 0.369125910 0.145050060 0.815838300 C30 C 0.421802510 0.082971950 0.888255980 C31 C 0.510744890 0.102221080 1.066164890 C32 C 0.508499330 0.419736100 0.544990760 C33 C 0.512267330 0.454357470 0.431855310 C34 C 0.317801920 0.486495600 0.330100780 C35 C -0.055813510 0.356439650 0.760831360 C36 C -0.168282150 0.378032700 0.692158130 C37 C -0.145241440 0.434560920 0.507206660 H1 H 0.145034310 0.478055070 0.360499660 H2 H 0.487343190 0.357126980 0.749838540 H3 H -0.007206650 0.460982690 0.418727030 H4 H 0.156825690 0.320024540 0.876238840 H5 H 0.532694760 0.184084190 1.144595680 H6 H 0.276783060 0.262894660 0.692879310 H7 H 0.537133760 0.273077450 1.192988740 H8 H 0.286396270 0.456092040 0.797953460 H9 H 0.566939560 0.082303990 1.164195670 H10 H 0.314414670 0.160706110 0.718749460 H11 H 0.332151790 0.515172430 0.911495330 H12 H 0.579621070 0.335184630 1.301687420 H13 H 0.550860600 0.428912380 1.288967480 H14 H 0.530462990 0.022289750 1.067883720 H15 H -0.284646230 0.433473550 0.512998670 H16 H -0.185741450 0.465088110 0.408183460 H17 H -0.022793920 0.326116350 0.859290010 H18 H 0.410951500 0.511488910 0.246938860 H19 H 0.246852940 0.513607670 0.242724000 H20 H 0.583598260 0.394141280 0.627358640 N1 N 0.492537680 0.066056330 1.015318150 N2 N 0.510556060 0.425571340 1.210795560 N3 N 0.409752060 0.486756190 0.327731060 N4 N -0.205264860 0.417784050 0.562971470 O1 O 0.437572370 0.525281470 1.116619350 O2 O 0.413524700 0.044911630 0.855415520 O3 O 0.589094950 0.459058000 0.415240670 O4 O -0.232674700 0.366896820 0.729556410 #END data_SH1_01490 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.2089 _cell_length_b 19.1571 _cell_length_c 25.1732 _cell_angle_alpha 90.0 _cell_angle_beta 64.0777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.786999580 0.245933640 0.515263720 C2 C 0.853595700 0.212099350 0.550651300 C3 C 0.995116410 0.223871110 0.521701060 C4 C 1.073924640 0.198040700 0.545884030 C5 C 1.015660490 0.159456560 0.599779780 C6 C 0.873297330 0.147403810 0.629169220 C7 C 0.794645560 0.175719030 0.601888200 C8 C 0.905599760 0.278277590 0.463018790 C9 C 1.026959490 0.264398170 0.468042860 C10 C 1.145109220 0.288643380 0.425929440 C11 C 1.147808320 0.327666240 0.377088050 C12 C 1.026059230 0.341837810 0.371738600 C13 C 0.904198080 0.315136560 0.417272820 C14 C 0.708707360 0.193955370 0.496383510 C15 C 0.571702570 0.215435180 0.518965530 C16 C 0.484045260 0.176329400 0.507277060 C17 C 0.528622750 0.114302990 0.472701800 C18 C 0.666370070 0.092362650 0.449822720 C19 C 0.754735760 0.135375610 0.463388810 C20 C 0.680085680 0.299400400 0.551017510 C21 C 0.554175130 0.280001490 0.552421700 C22 C 0.444856950 0.320670670 0.582072810 C23 C 0.455861750 0.382262970 0.611569160 C24 C 0.582261690 0.402117240 0.610345890 C25 C 0.694429070 0.357513930 0.578491230 C26 C 0.591831080 0.461869810 0.639066270 C27 C 0.481323960 0.506896080 0.670990610 C28 C 0.348493700 0.425320350 0.642245300 C29 C 0.708515720 0.032205560 0.416379560 C30 C 0.622049280 -0.011265050 0.402426950 C31 C 0.444242600 0.072767140 0.459511580 C32 C 0.817880650 0.109959700 0.681347230 C33 C 0.894534830 0.081379500 0.709154510 C34 C 1.090666050 0.132122300 0.626205470 C35 C 1.029776290 0.379688390 0.324262350 C36 C 1.150074570 0.406678240 0.278523760 C37 C 1.264536350 0.353448950 0.333203610 H1 H 1.180479780 0.206159530 0.525012060 H2 H 0.688301820 0.167252020 0.623180630 H3 H 1.237647040 0.278929830 0.428679870 H4 H 0.812419260 0.325191890 0.414017090 H5 H 0.380626950 0.191325770 0.523724220 H6 H 0.857817180 0.119826540 0.446703610 H7 H 0.349154860 0.307247660 0.583793750 H8 H 0.789497460 0.371501990 0.577096540 H9 H 0.340120200 0.085159850 0.474726540 H10 H 0.810827350 0.015416280 0.399137590 H11 H 0.685440430 0.477115810 0.638429800 H12 H 0.250660490 0.414522880 0.645456120 H13 H 0.282536140 0.514175550 0.691966770 H14 H 0.426389500 -0.015426710 0.417436620 H15 H 1.350101660 0.408682920 0.255807160 H16 H 1.359784020 0.345359850 0.333646030 H17 H 0.939731580 0.390525530 0.319862280 H18 H 1.088912410 0.076193510 0.695961930 H19 H 1.197346980 0.138587440 0.607380570 H20 H 0.712033190 0.100694850 0.703579660 N1 N 0.488887970 0.014687340 0.426879410 N2 N 0.361706170 0.482944400 0.669595970 N3 N 1.033213410 0.096025520 0.676917040 N4 N 1.264144340 0.390004890 0.287755210 O1 O 0.477982560 0.560566580 0.697832440 O2 O 0.647910020 -0.065118750 0.373539740 O3 O 0.856760140 0.047712600 0.754858140 O4 O 1.165328320 0.440514220 0.234868780 #END data_SH1_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 10.3456 _cell_length_b 20.1542 _cell_length_c 18.4533 _cell_angle_alpha 90.0 _cell_angle_beta 105.9441 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.885301750 0.834797070 0.431668560 C2 C 0.792376220 0.893564100 0.434057720 C3 C 0.850587620 0.934911890 0.498757080 C4 C 0.784048410 0.990262350 0.511714780 C5 C 0.657007880 1.006904250 0.461051170 C6 C 0.597800560 0.965525170 0.395813130 C7 C 0.671945280 0.907763230 0.384680250 C8 C 1.002778980 0.847003180 0.501909210 C9 C 0.979428290 0.906403700 0.540302120 C10 C 1.072080950 0.926531330 0.604588790 C11 C 1.191745110 0.888589850 0.633465470 C12 C 1.215928560 0.828750520 0.595126590 C13 C 1.115200300 0.809671200 0.527621530 C14 C 0.817561470 0.767163110 0.432082530 C15 C 0.821573960 0.729271310 0.366270590 C16 C 0.766530590 0.667214810 0.355432340 C17 C 0.705238250 0.640156440 0.409416080 C18 C 0.700833960 0.678002980 0.475791660 C19 C 0.760228800 0.743137450 0.484587390 C20 C 0.928468450 0.831468770 0.358609890 C21 C 0.889481770 0.768648790 0.321279170 C22 C 0.918338590 0.755245610 0.254848090 C23 C 0.987043430 0.803588600 0.222674230 C24 C 1.026597560 0.866923120 0.259926370 C25 C 0.993866040 0.878610010 0.329796390 C26 C 1.093083910 0.913400240 0.228278210 C27 C 1.126505500 0.902666740 0.158797380 C28 C 1.018763810 0.792666210 0.155575390 C29 C 0.641240200 0.651332160 0.527730310 C30 C 0.581609120 0.586614100 0.519937310 C31 C 0.648025640 0.577621570 0.401296250 C32 C 0.474703650 0.982086430 0.347103130 C33 C 0.399441370 1.039358110 0.357256400 C34 C 0.585290790 1.062316100 0.471434220 C35 C 1.332160480 0.792370020 0.623566400 C36 C 1.433528470 0.810571820 0.690657520 C37 C 1.288873580 0.906648220 0.698282660 H1 H 0.825603870 1.022136430 0.559899230 H2 H 0.629349580 0.876324380 0.336325500 H3 H 1.056930990 0.970958500 0.634481870 H4 H 1.131517530 0.765184480 0.498276380 H5 H 0.768228280 0.637744120 0.306472070 H6 H 0.757874250 0.772087530 0.533739670 H7 H 0.890146390 0.708443040 0.225691770 H8 H 1.022594040 0.925562140 0.358379160 H9 H 0.646792140 0.546008360 0.353608090 H10 H 0.637436680 0.679085170 0.577325970 H11 H 1.122966700 0.960693820 0.255544610 H12 H 0.993125840 0.746919030 0.124035570 H13 H 1.106261320 0.830620310 0.077422270 H14 H 0.549375640 0.507563010 0.446570350 H15 H 1.471102740 0.883609990 0.771686810 H16 H 1.279127220 0.950458320 0.730420690 H17 H 1.351134770 0.747757350 0.595465330 H18 H 0.414151640 1.117458070 0.430911910 H19 H 0.621811160 1.095889710 0.518489320 H20 H 0.429751260 0.951627400 0.298379580 N1 N 0.591048280 0.553410620 0.452973330 N2 N 1.083444680 0.839037600 0.126597940 N3 N 0.465985450 1.076773230 0.422870440 N4 N 1.400502270 0.870019680 0.724164020 O1 O 1.184530620 0.939775500 0.125741770 O2 O 0.526561140 0.558139350 0.561821610 O3 O 0.290648320 1.058777300 0.318250480 O4 O 1.539317340 0.782517830 0.720834890 #END data_SH1_01492 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 12.046 _cell_length_b 8.8023 _cell_length_c 26.5235 _cell_angle_alpha 90.0 _cell_angle_beta 122.1048 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759760400 0.536648410 0.681633510 C2 C 0.864596470 0.413973440 0.714658500 C3 C 0.988048020 0.462758240 0.723251210 C4 C 1.095231850 0.370151850 0.751866460 C5 C 1.084437520 0.225309240 0.773144380 C6 C 0.960506470 0.175447390 0.764659860 C7 C 0.850537130 0.277233850 0.734244940 C8 C 0.836528790 0.660678470 0.672286120 C9 C 0.970863870 0.613827960 0.697308800 C10 C 1.056815110 0.707878920 0.693872420 C11 C 1.013116010 0.852304810 0.665483440 C12 C 0.878054800 0.900223090 0.640197260 C13 C 0.791402110 0.796967560 0.644978060 C14 C 0.639744260 0.479920990 0.623384140 C15 C 0.522189840 0.500612090 0.624588950 C16 C 0.403524200 0.457456110 0.576889110 C17 C 0.396510740 0.392006870 0.526010890 C18 C 0.514414170 0.370843180 0.524479690 C19 C 0.636999720 0.418169190 0.575865460 C20 C 0.698179640 0.591993900 0.716217700 C21 C 0.557972170 0.569233130 0.681435040 C22 C 0.483515360 0.610858280 0.703973020 C23 C 0.545013790 0.676767780 0.761944790 C24 C 0.686076870 0.700024780 0.797209670 C25 C 0.760100330 0.654261880 0.771439380 C26 C 0.744655910 0.763934800 0.853308500 C27 C 0.672625050 0.810167870 0.879696010 C28 C 0.474461610 0.720951680 0.786949840 C29 C 0.506532270 0.307356110 0.474983240 C30 C 0.385451360 0.259564160 0.423439460 C31 C 0.279065400 0.346332090 0.476511510 C32 C 0.951111100 0.034943600 0.785435410 C33 C 1.059449020 -0.067888860 0.815796680 C34 C 1.189698530 0.127019900 0.802390120 C35 C 0.836746030 1.040337480 0.612803610 C36 C 0.921534970 1.144607110 0.607616940 C37 C 1.095860510 0.951991100 0.660741220 H1 H 1.189064640 0.404131560 0.758883030 H2 H 0.757332700 0.241961470 0.727518430 H3 H 1.158216680 0.675368460 0.712314230 H4 H 0.690328190 0.830775080 0.626374230 H5 H 0.313790640 0.471770460 0.576684870 H6 H 0.725953180 0.403250690 0.575522900 H7 H 0.378033170 0.594968660 0.678747620 H8 H 0.865411890 0.670756980 0.797089380 H9 H 0.186489240 0.357865710 0.473818560 H10 H 0.593693980 0.291117700 0.473389190 H11 H 0.849571850 0.781735280 0.879923580 H12 H 0.369041090 0.707820910 0.763849880 H13 H 0.482446590 0.814664130 0.859559020 H14 H 0.188912420 0.251955820 0.393197990 H15 H 1.113379900 1.159454780 0.630520520 H16 H 1.197950940 0.925607860 0.678306180 H17 H 0.736432530 1.077094920 0.593839590 H18 H 1.254347360 -0.079850660 0.843306630 H19 H 1.285618200 0.154885740 0.810640530 H20 H 0.859332320 -0.003256900 0.779353840 N1 N 0.275360670 0.285099570 0.429259490 N2 N 0.534887160 0.782648180 0.841589210 N3 N 1.176732380 -0.008583530 0.821930410 N4 N 1.052099880 1.087162900 0.633800600 O1 O 0.713463940 0.867373990 0.928475950 O2 O 0.366699640 0.202512510 0.377541960 O3 O 1.062712240 -0.193782670 0.835952440 O4 O 0.896183010 1.270316060 0.584575170 #END data_SH1_01493 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.2067 _cell_length_b 16.9799 _cell_length_c 33.5323 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236763050 0.622757940 0.614982790 C2 C 0.141937540 0.670569950 0.604445180 C3 C 0.102916100 0.646533740 0.566075470 C4 C 0.018307990 0.681775840 0.550890570 C5 C -0.031112550 0.742325320 0.573124960 C6 C 0.007724010 0.766822750 0.611764420 C7 C 0.097070330 0.727846030 0.626437540 C8 C 0.247719670 0.568860090 0.578534490 C9 C 0.167685840 0.584249820 0.550210620 C10 C 0.163103050 0.542534770 0.515424930 C11 C 0.237695030 0.483819300 0.507286080 C12 C 0.318468290 0.468008020 0.535653300 C13 C 0.319924240 0.513574080 0.571852510 C14 C 0.330340570 0.674101960 0.622575350 C15 C 0.369806090 0.659725640 0.662096880 C16 C 0.453463540 0.699518000 0.675053550 C17 C 0.501463360 0.755212170 0.649352000 C18 C 0.462172100 0.769983900 0.609534920 C19 C 0.373857250 0.726543370 0.597313090 C20 C 0.227032490 0.577507290 0.654382140 C21 C 0.306544840 0.600579470 0.681573910 C22 C 0.312037920 0.567294700 0.718597240 C23 C 0.238897970 0.509753160 0.730193800 C24 C 0.158659320 0.486238560 0.702984620 C25 C 0.156215840 0.523052090 0.664323520 C26 C 0.088199750 0.430463270 0.714515620 C27 C 0.089400360 0.393192380 0.752858520 C28 C 0.240827220 0.474180420 0.767286530 C29 C 0.509236020 0.824041950 0.584880900 C30 C 0.597170650 0.867831850 0.596518920 C31 C 0.586318900 0.797120200 0.660912870 C32 C -0.040708400 0.825528780 0.633051660 C33 C -0.129686420 0.864991370 0.618937680 C34 C -0.116954880 0.779992040 0.559194560 C35 C 0.390323230 0.411010000 0.527480620 C36 C 0.390116420 0.365079820 0.491624490 C37 C 0.236721120 0.439859190 0.472569500 H1 H -0.012516120 0.664795760 0.522142740 H2 H 0.127111100 0.745342200 0.655199940 H3 H 0.103761840 0.552964420 0.493662170 H4 H 0.379602840 0.502596060 0.593355500 H5 H 0.484594130 0.689795900 0.704603170 H6 H 0.343482570 0.736793360 0.567720840 H7 H 0.371012980 0.583606190 0.739573510 H8 H 0.096923530 0.506239620 0.643636630 H9 H 0.620662320 0.789838140 0.690030930 H10 H 0.480605710 0.835469210 0.555190620 H11 H 0.028174990 0.412546510 0.694491870 H12 H 0.297874350 0.488145940 0.789413450 H13 H 0.173019930 0.394483780 0.804635540 H14 H 0.692053190 0.879591110 0.644830200 H15 H 0.306568200 0.353075950 0.440183230 H16 H 0.179371030 0.447723800 0.449801910 H17 H 0.450754810 0.398781410 0.548392700 H18 H -0.224733020 0.864039610 0.570312080 H19 H -0.151047770 0.765489900 0.530730720 H20 H -0.012428820 0.844199680 0.661839010 N1 N 0.629930630 0.849152220 0.636114280 N2 N 0.171037680 0.420231380 0.777403520 N3 N -0.161889310 0.836768100 0.580745400 N4 N 0.307856510 0.384990230 0.465693120 O1 O 0.031614430 0.343577540 0.766223280 O2 O 0.644751080 0.916710280 0.577441670 O3 O -0.178514680 0.917235960 0.635003070 O4 O 0.449148810 0.313588120 0.481271190 #END data_SH1_01494 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2351 _cell_length_b 20.9154 _cell_length_c 16.4645 _cell_angle_alpha 90.0 _cell_angle_beta 76.0569 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.055470180 0.668869080 0.740522070 C2 C 0.084273210 0.615935510 0.674521190 C3 C 0.000529160 0.570095300 0.684320400 C4 C 0.009995520 0.518773760 0.631709780 C5 C 0.102910410 0.510776600 0.567199480 C6 C 0.187520600 0.556720880 0.556956950 C7 C 0.173685140 0.609958580 0.613994560 C8 C -0.053654240 0.648358580 0.789051570 C9 C -0.083931280 0.589951150 0.754447510 C10 C -0.178821260 0.563164580 0.788481070 C11 C -0.247629700 0.593193300 0.858239870 C12 C -0.217685030 0.651985550 0.893400620 C13 C -0.116884710 0.678266010 0.855276730 C14 C 0.133020370 0.675162860 0.795876090 C15 C 0.175574610 0.739076890 0.790162350 C16 C 0.246588930 0.755103870 0.834711180 C17 C 0.278339520 0.708413890 0.886784460 C18 C 0.235837430 0.643992390 0.892850000 C19 C 0.161277520 0.629524230 0.844654480 C20 C 0.058255750 0.736019320 0.702616800 C21 C 0.129796620 0.776340880 0.733054060 C22 C 0.144253260 0.838410870 0.707039510 C23 C 0.088371600 0.863069450 0.649751170 C24 C 0.016237060 0.822770230 0.618851420 C25 C 0.003780150 0.757731920 0.648180050 C26 C -0.037483540 0.847125330 0.563373200 C27 C -0.026105620 0.911709590 0.533482130 C28 C 0.099997810 0.925494560 0.621338730 C29 C 0.267108040 0.599137890 0.943471800 C30 C 0.341213430 0.612643750 0.991883640 C31 C 0.349916460 0.722013010 0.933239420 C32 C 0.277180140 0.548522880 0.494280700 C33 C 0.292366070 0.495854510 0.436935900 C34 C 0.116677310 0.459743400 0.512216650 C35 C -0.284913710 0.680681680 0.960962060 C36 C -0.385515970 0.655241450 0.999733140 C37 C -0.344547250 0.568186240 0.895145670 H1 H -0.051768750 0.483666530 0.637754580 H2 H 0.235962300 0.644704410 0.607295340 H3 H -0.203413250 0.519320720 0.763651620 H4 H -0.093226240 0.722086550 0.880663390 H5 H 0.279721700 0.802775950 0.831503710 H6 H 0.128754130 0.581723320 0.848391040 H7 H 0.197534950 0.869680360 0.728968710 H8 H -0.049694960 0.726978750 0.625812880 H9 H 0.385513520 0.768737680 0.932487460 H10 H 0.235945820 0.551057760 0.948434080 H11 H -0.091353670 0.817535440 0.539992820 H12 H 0.152045690 0.958835360 0.641080650 H13 H 0.055442410 0.993202480 0.546942050 H14 H 0.430844760 0.687531540 1.015517100 H15 H -0.478536490 0.578796730 0.987360540 H16 H -0.373172790 0.524581290 0.873031870 H17 H -0.263383830 0.724447630 0.987605940 H18 H 0.214332950 0.415885980 0.412115180 H19 H 0.057722270 0.423269640 0.515283640 H20 H 0.340615800 0.582440130 0.486115600 N1 N 0.378365760 0.677153810 0.981710370 N2 N 0.046436510 0.947417200 0.567431420 N3 N 0.204916720 0.453412010 0.452111640 N4 N -0.407693080 0.597454160 0.960711890 O1 O -0.069098430 0.938273160 0.484855610 O2 O 0.374443860 0.577147640 1.038379100 O3 O 0.367589700 0.483780030 0.379608460 O4 O -0.450959530 0.676240560 1.059188960 #END data_SH1_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 22.7072 _cell_length_b 11.8383 _cell_length_c 34.7719 _cell_angle_alpha 90.0 _cell_angle_beta 65.0556 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343002800 1.320948890 0.092679200 C2 C 0.312590110 1.206008190 0.110535810 C3 C 0.242860770 1.210996410 0.125383480 C4 C 0.206004890 1.117318810 0.142593730 C5 C 0.236768840 1.014803740 0.145798280 C6 C 0.306926210 1.009148680 0.130919600 C7 C 0.343554500 1.110172820 0.113041300 C8 C 0.283196380 1.392095520 0.098917170 C9 C 0.224862220 1.324941540 0.118266480 C10 C 0.165769250 1.372048800 0.126681610 C11 C 0.162074300 1.487706930 0.116252940 C12 C 0.220580510 1.555816090 0.096773400 C13 C 0.281632880 1.502204740 0.088563890 C14 C 0.382917460 1.370371670 0.114908960 C15 C 0.448973200 1.390719920 0.084520920 C16 C 0.493018710 1.434811830 0.097644450 C17 C 0.473381960 1.460568360 0.141448370 C18 C 0.406979760 1.440321330 0.172214020 C19 C 0.362457310 1.393747000 0.156770120 C20 C 0.393312320 1.315290210 0.046351630 C21 C 0.455339090 1.356987800 0.042541070 C22 C 0.507252380 1.359398300 0.003795290 C23 C 0.499811150 1.320543790 -0.032780240 C24 C 0.437530440 1.278463860 -0.029188710 C25 C 0.384360920 1.277699530 0.012339830 C26 C 0.430851050 1.241018960 -0.064811950 C27 C 0.483197150 1.241123840 -0.106394330 C28 C 0.550693550 1.321051710 -0.072756290 C29 C 0.388465250 1.465573640 0.214562510 C30 C 0.432077460 1.511948380 0.230525090 C31 C 0.515911820 1.505328670 0.156482340 C32 C 0.336231960 0.909446980 0.134175710 C33 C 0.300593860 0.808069080 0.151872760 C34 C 0.201858780 0.917482070 0.162940020 C35 C 0.216460760 1.667747840 0.086796830 C36 C 0.156152870 1.722557240 0.094727390 C37 C 0.103580870 1.539697990 0.124061990 H1 H 0.153548940 1.118859320 0.153978730 H2 H 0.395928690 1.107532950 0.101777800 H3 H 0.121235990 1.323429660 0.141195140 H4 H 0.325775130 1.551687160 0.074053680 H5 H 0.542922120 1.450880930 0.075455710 H6 H 0.312736840 1.378071860 0.179256120 H7 H 0.554353120 1.390314720 0.000084510 H8 H 0.337549860 1.246620850 0.015624760 H9 H 0.566246150 1.523110400 0.135811040 H10 H 0.339161650 1.450834760 0.237718450 H11 H 0.384708890 1.209533930 -0.062486570 H12 H 0.598744610 1.350926350 -0.078352800 H13 H 0.579846980 1.284643440 -0.135771350 H14 H 0.527587890 1.561514060 0.208596740 H15 H 0.058488410 1.686043780 0.119755690 H16 H 0.057626950 1.495366930 0.138476000 H17 H 0.259709800 1.719182370 0.072291740 H18 H 0.206122740 0.751331120 0.178163190 H19 H 0.149442340 0.914067040 0.174797360 H20 H 0.388412750 0.904331090 0.123196510 N1 N 0.496108860 1.528754150 0.197863340 N2 N 0.542310220 1.283979380 -0.106612010 N3 N 0.232075300 0.822216320 0.165562850 N4 N 0.101543840 1.648644050 0.113917100 O1 O 0.483015990 1.210357680 -0.139886510 O2 O 0.421288390 1.537379420 0.266947270 O3 O 0.321066490 0.715849790 0.156340260 O4 O 0.146651890 1.820099640 0.087336430 #END data_SH1_01496 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.4522 _cell_length_b 12.1521 _cell_length_c 13.3023 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.571485360 0.873477380 0.045790180 C2 C 0.609392680 0.831216940 -0.042011850 C3 C 0.578796010 0.743324920 -0.093813400 C4 C 0.604775920 0.693635100 -0.174815960 C5 C 0.662181610 0.729037430 -0.207806450 C6 C 0.693242750 0.817450450 -0.156043200 C7 C 0.663950780 0.867106140 -0.071133420 C8 C 0.515981260 0.800332700 0.038592960 C9 C 0.521595390 0.724418210 -0.044460780 C10 C 0.476900010 0.651371950 -0.064486740 C11 C 0.424778220 0.650586380 -0.002984630 C12 C 0.418816580 0.726749460 0.080736080 C13 C 0.467161290 0.802044740 0.098679680 C14 C 0.603127320 0.865613600 0.147716680 C15 C 0.606789290 0.972954510 0.194010640 C16 C 0.633440220 0.984715190 0.285695550 C17 C 0.657559070 0.890509830 0.335282360 C18 C 0.654033290 0.782213850 0.289148790 C19 C 0.625518800 0.774230070 0.192494080 C20 C 0.557450190 0.996760160 0.038844210 C21 C 0.578821560 1.053260960 0.127342680 C22 C 0.570918570 1.164248770 0.136654700 C23 C 0.541499360 1.223816400 0.058582410 C24 C 0.519869400 1.167504270 -0.030703810 C25 C 0.529295690 1.050522690 -0.036868210 C26 C 0.491442550 1.225977970 -0.105879950 C27 C 0.481660320 1.342397920 -0.101087660 C28 C 0.532312230 1.336186200 0.064049050 C29 C 0.677530380 0.691513590 0.337817190 C30 C 0.706070440 0.697840560 0.434008940 C31 C 0.684996850 0.897630700 0.428132610 C32 C 0.748827520 0.851098330 -0.188603430 C33 C 0.778679970 0.802677720 -0.272932620 C34 C 0.690554540 0.681674000 -0.289308610 C35 C 0.368148880 0.725308260 0.139826750 C36 C 0.319584460 0.650991360 0.123134370 C37 C 0.378190230 0.578460440 -0.019821690 H1 H 0.582727170 0.627440880 -0.215016260 H2 H 0.686443900 0.933165810 -0.031613180 H3 H 0.480026620 0.593507630 -0.126418290 H4 H 0.463498850 0.859442120 0.160787330 H5 H 0.636766200 1.064432210 0.322065410 H6 H 0.622483280 0.694128440 0.156939730 H7 H 0.586554600 1.208617350 0.202368410 H8 H 0.513458160 1.007146980 -0.102901120 H9 H 0.689586990 0.974972750 0.467937360 H10 H 0.675136090 0.610542970 0.304138200 H11 H 0.475175000 1.184859120 -0.172642520 H12 H 0.546953960 1.384695550 0.127783240 H13 H 0.497972430 1.472433630 -0.005903100 H14 H 0.727318190 0.813610460 0.541053350 H15 H 0.295771900 0.526420880 0.026366100 H16 H 0.378866340 0.518937760 -0.080471930 H17 H 0.363266550 0.781645690 0.202320280 H18 H 0.765018170 0.681463770 -0.378463330 H19 H 0.670689970 0.615364400 -0.332237810 H20 H 0.772326590 0.916828790 -0.150611800 N1 N 0.707292340 0.807632370 0.473053570 N2 N 0.504504800 1.390128970 -0.010530690 N3 N 0.744567160 0.716624050 -0.318688440 N4 N 0.329677280 0.579550130 0.039236200 O1 O 0.457308240 1.402258160 -0.162385140 O2 O 0.728286410 0.623948500 0.483748470 O3 O 0.827387030 0.825427660 -0.308245200 O4 O 0.273025220 0.642265130 0.170006160 #END data_SH1_01497 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 27.5661 _cell_length_b 13.4906 _cell_length_c 21.9052 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594970590 0.136886320 0.298437630 C2 C 0.606938460 0.057946270 0.346519320 C3 C 0.641087110 0.096689910 0.390501610 C4 C 0.656732750 0.038347970 0.437512030 C5 C 0.639166210 -0.060845010 0.442854730 C6 C 0.604790650 -0.100344560 0.398760760 C7 C 0.589436160 -0.035871370 0.350088330 C8 C 0.625931340 0.224834210 0.319660200 C9 C 0.652714670 0.198883000 0.374057370 C10 C 0.682725040 0.266807370 0.400750610 C11 C 0.687415990 0.363292160 0.374609160 C12 C 0.660572910 0.389938890 0.319864440 C13 C 0.629447630 0.315711440 0.293502210 C14 C 0.606317040 0.103720860 0.233008360 C15 C 0.563120370 0.108386730 0.195763280 C16 C 0.565116320 0.081892660 0.135628710 C17 C 0.610035500 0.049683720 0.109932180 C18 C 0.653660950 0.044805530 0.147139180 C19 C 0.649632490 0.073509020 0.210232340 C20 C 0.540688170 0.161024480 0.294570550 C21 C 0.522933040 0.143472250 0.233460410 C22 C 0.475273510 0.160325290 0.219902600 C23 C 0.443240900 0.195273730 0.266387480 C24 C 0.460852570 0.213107800 0.327994940 C25 C 0.511369430 0.194222550 0.339924300 C26 C 0.429521890 0.246943960 0.372678030 C27 C 0.379143270 0.266147850 0.361673690 C28 C 0.394680250 0.213547500 0.255221680 C29 C 0.696980790 0.013514550 0.121800070 C30 C 0.701695580 -0.015348960 0.059117850 C31 C 0.614144530 0.022024360 0.049361080 C32 C 0.588009500 -0.196516920 0.404351470 C33 C 0.602873740 -0.261774960 0.452467540 C34 C 0.653775670 -0.123144060 0.489498670 C35 C 0.665375200 0.483590630 0.294920540 C36 C 0.696168110 0.558426610 0.320503520 C37 C 0.717256090 0.434914540 0.399708330 H1 H 0.682367170 0.065683180 0.471144470 H2 H 0.563811420 -0.064060620 0.316782700 H3 H 0.703237380 0.249163330 0.441625690 H4 H 0.609148670 0.334254430 0.252666720 H5 H 0.533190760 0.084731850 0.106680290 H6 H 0.681789090 0.070337100 0.238677890 H7 H 0.461037090 0.147721450 0.174361940 H8 H 0.525148190 0.207117050 0.385605840 H9 H 0.583521120 0.023380200 0.018352060 H10 H 0.729661830 0.009621370 0.149093030 H11 H 0.442260160 0.260452650 0.418676880 H12 H 0.378485000 0.202288510 0.210680050 H13 H 0.329851600 0.259567300 0.291242700 H14 H 0.659543940 -0.028105790 -0.018013380 H15 H 0.742914930 0.577087130 0.392835790 H16 H 0.738572730 0.421478490 0.440442820 H17 H 0.645559550 0.504177460 0.254183730 H18 H 0.647556220 -0.261250320 0.527720450 H19 H 0.679266570 -0.099882900 0.524328670 H20 H 0.562418230 -0.226637950 0.371781310 N1 N 0.656867260 -0.007976430 0.026399240 N2 N 0.365371090 0.246389810 0.299826080 N3 N 0.636659330 -0.216136220 0.493405730 N4 N 0.720967150 0.525088470 0.374151080 O1 O 0.348286380 0.295899350 0.397280240 O2 O 0.737771530 -0.044012200 0.031941430 O3 O 0.590586490 -0.347427840 0.461942300 O4 O 0.703240010 0.642972140 0.302596340 #END data_SH1_01498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.3552 _cell_length_b 19.2922 _cell_length_c 60.9626 _cell_angle_alpha 90.0 _cell_angle_beta 158.3533 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145045840 0.172873640 0.022448430 C2 C 0.202114910 0.248759510 0.042389240 C3 C 0.316921320 0.264759050 0.061993820 C4 C 0.383365890 0.329883790 0.081727440 C5 C 0.338728710 0.381846390 0.082844340 C6 C 0.223250380 0.366123080 0.063178920 C7 C 0.156729720 0.296737870 0.042790450 C8 C 0.239523680 0.147253060 0.032761430 C9 C 0.339819360 0.202604720 0.056094730 C10 C 0.434549410 0.190934550 0.068537370 C11 C 0.433733560 0.123888330 0.058350580 C12 C 0.333098080 0.067927930 0.034875390 C13 C 0.235535800 0.082892610 0.022507070 C14 C 0.186678510 0.131026770 0.056706610 C15 C 0.033583280 0.101865820 0.016088310 C16 C 0.041826200 0.062503420 0.037367340 C17 C 0.202241560 0.050418760 0.099811060 C18 C 0.356862950 0.079597470 0.140958880 C19 C 0.341329400 0.120693640 0.116293470 C20 C -0.048155930 0.164471720 -0.042069220 C21 C -0.110215100 0.122347370 -0.044395450 C22 C -0.279648890 0.108292520 -0.097848790 C23 C -0.394578550 0.135436350 -0.151215000 C24 C -0.333039980 0.177871430 -0.149219020 C25 C -0.153404470 0.191155160 -0.091798590 C26 C -0.445434170 0.203911310 -0.201167170 C27 C -0.624593410 0.191255280 -0.258708420 C28 C -0.567262140 0.122869330 -0.206504650 C29 C 0.511575950 0.067572520 0.201352410 C30 C 0.529546870 0.026824840 0.226721890 C31 C 0.218012540 0.010986180 0.123780530 C32 C 0.180865570 0.416826090 0.064448410 C33 C 0.245779330 0.486150450 0.084588970 C34 C 0.402195090 0.448586540 0.102379150 C35 C 0.333195460 0.003189730 0.025168550 C36 C 0.429460860 -0.012682070 0.037207540 C37 C 0.527183190 0.109181860 0.070145940 H1 H 0.469865870 0.343221380 0.096691310 H2 H 0.070420140 0.284069490 0.027952370 H3 H 0.510956240 0.231633380 0.086091810 H4 H 0.159726670 0.041791980 0.004983060 H5 H -0.071294810 0.040018180 0.007794440 H6 H 0.455284120 0.142877140 0.146305930 H7 H -0.329474660 0.076792440 -0.100799000 H8 H -0.105213130 0.222692420 -0.089449700 H9 H 0.109565070 -0.012719570 0.096428450 H10 H 0.627416890 0.089046030 0.232357630 H11 H -0.400951020 0.235551910 -0.200174470 H12 H -0.624079690 0.091819940 -0.212138030 H13 H -0.798756000 0.139615140 -0.296288410 H14 H 0.380923250 -0.028482750 0.199876000 H15 H 0.592875840 0.035321040 0.068904150 H16 H 0.605693750 0.147743220 0.087699410 H17 H 0.258739330 -0.038816840 0.007709830 H18 H 0.405127900 0.545185970 0.117331050 H19 H 0.488924280 0.464829120 0.117812870 H20 H 0.095026780 0.405666980 0.049908510 N1 N 0.370555110 0.000462900 0.182706080 N2 N -0.672457110 0.149075680 -0.255980190 N3 N 0.358035850 0.496432400 0.102952070 N4 N 0.524019470 0.045634830 0.060128780 O1 O -0.735128570 0.211374250 -0.307235040 O2 O 0.658507700 0.012823800 0.278927140 O3 O 0.217517050 0.534849830 0.087670360 O4 O 0.439313360 -0.067493000 0.030456310 #END data_SH1_01499 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8605 _cell_length_b 14.4352 _cell_length_c 19.0255 _cell_angle_alpha 90.0 _cell_angle_beta 62.0822 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315062480 0.004584850 0.305288400 C2 C 0.231667680 0.083516840 0.352438350 C3 C 0.110656460 0.054584850 0.382926120 C4 C 0.021517930 0.114586620 0.426875640 C5 C 0.048684250 0.205777810 0.442409920 C6 C 0.170271850 0.235382360 0.411921460 C7 C 0.260931330 0.169550090 0.365958910 C8 C 0.228752060 -0.072499820 0.312107510 C9 C 0.108870760 -0.040951280 0.358234830 C10 C 0.017527540 -0.098990820 0.371678830 C11 C 0.041280150 -0.190731140 0.339942780 C12 C 0.161712960 -0.222964040 0.293459970 C13 C 0.254793270 -0.159130490 0.280992110 C14 C 0.400146240 0.030854730 0.219044340 C15 C 0.520503620 0.019050220 0.203731740 C16 C 0.610917050 0.038660300 0.130203060 C17 C 0.585723310 0.070779770 0.068804470 C18 C 0.464803300 0.082820390 0.083779810 C19 C 0.372744370 0.061213630 0.162241720 C20 C 0.399684780 -0.023514250 0.337577260 C21 C 0.520221380 -0.014238560 0.276314370 C22 C 0.610289280 -0.035756000 0.292466510 C23 C 0.584560560 -0.067355360 0.370047970 C24 C 0.463459880 -0.076864010 0.432005380 C25 C 0.371778620 -0.053318360 0.411955340 C26 C 0.439511400 -0.107516760 0.506946510 C27 C 0.529557910 -0.131264800 0.528012440 C28 C 0.672224310 -0.090074440 0.389683350 C29 C 0.441370860 0.113960610 0.023898450 C30 C 0.531798890 0.135819110 -0.054537410 C31 C 0.673751310 0.091642470 -0.006685090 C32 C 0.195615970 0.323856910 0.427303780 C33 C 0.106601030 0.390324160 0.472912030 C34 C -0.037993320 0.269334130 0.486513930 C35 C 0.183746090 -0.311948750 0.263000690 C36 C 0.092284980 -0.376449880 0.274779580 C37 C -0.047734690 -0.252372720 0.351700090 H1 H -0.070094490 0.094551470 0.450449670 H2 H 0.352112820 0.190410610 0.342745030 H3 H -0.073299850 -0.076976690 0.406129150 H4 H 0.345160520 -0.181958080 0.246469440 H5 H 0.702076200 0.030379000 0.117179750 H6 H 0.282031650 0.069783350 0.174504110 H7 H 0.701571440 -0.029385060 0.247495660 H8 H 0.280939530 -0.059992210 0.457406980 H9 H 0.766220710 0.084689110 -0.023067070 H10 H 0.351685310 0.123152270 0.034421200 H11 H 0.349688330 -0.114836080 0.553486450 H12 H 0.764794470 -0.085059180 0.347243880 H13 H 0.710238180 -0.136090180 0.477017130 H14 H 0.712528050 0.136854470 -0.118430040 H15 H -0.088577020 -0.382960940 0.330047310 H16 H -0.139932870 -0.234213860 0.385554290 H17 H 0.273056730 -0.336625220 0.228325130 H18 H -0.073946350 0.400767720 0.532564970 H19 H -0.130831930 0.253186210 0.511503060 H20 H 0.285810970 0.346585170 0.404892420 N1 N 0.647495490 0.121730930 -0.063307250 N2 N 0.645470010 -0.119611840 0.463154730 N3 N -0.009892100 0.354665270 0.500199920 N4 N -0.022828710 -0.338276500 0.321150850 O1 O 0.519006660 -0.158861050 0.591737890 O2 O 0.521712120 0.163646730 -0.111696450 O3 O 0.118406340 0.469773260 0.490181970 O4 O 0.101117390 -0.456112430 0.250937540 #END data_SH1_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 48.5579 _cell_length_b 11.2064 _cell_length_c 76.0235 _cell_angle_alpha 90.0 _cell_angle_beta 9.7295 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406318870 1.068399880 0.256648500 C2 C 0.547388280 1.141577060 0.175506390 C3 C 0.698897310 1.076959770 0.078392580 C4 C 0.840645850 1.126161090 -0.004831770 C5 C 0.838028380 1.241484990 0.004797910 C6 C 0.685997470 1.307050330 0.102295880 C7 C 0.540051840 1.251295940 0.187627780 C8 C 0.493451660 0.955105300 0.195500340 C9 C 0.665872320 0.962780360 0.090633130 C10 C 0.766815290 0.870908940 0.022532890 C11 C 0.700959290 0.767616410 0.055600510 C12 C 0.527545160 0.759263250 0.161028040 C13 C 0.426417560 0.858456140 0.229752860 C14 C 0.270257950 1.043562280 0.355640840 C15 C 0.116827050 1.089504690 0.445825110 C16 C -0.021124840 1.076888860 0.542552870 C17 C -0.012647810 1.018173510 0.553860540 C18 C 0.141349100 0.971699760 0.463445840 C19 C 0.283129640 0.987286260 0.363277730 C20 C 0.314187640 1.133387530 0.299940090 C21 C 0.143727490 1.144511790 0.411717400 C22 C 0.039009910 1.199865700 0.466304870 C23 C 0.098994400 1.246499850 0.412306990 C24 C 0.270400900 1.235631380 0.299816080 C25 C 0.375670580 1.176531700 0.245937100 C26 C 0.327235990 1.281122450 0.248279730 C27 C 0.224347870 1.340219200 0.300556150 C28 C -0.001490660 1.303369140 0.463608070 C29 C 0.148216230 0.914973600 0.475259780 C30 C 0.008450440 0.898634160 0.574290470 C31 C -0.148392360 1.002908140 0.649859270 C32 C 0.684811940 1.418676310 0.110795000 C33 C 0.828786310 1.475592190 0.026749980 C34 C 0.977790830 1.295520400 -0.076873360 C35 C 0.465019090 0.658830000 0.192257400 C36 C 0.563727350 0.559243490 0.124984710 C37 C 0.797444920 0.672036520 -0.010032900 H1 H 0.956039050 1.079465080 -0.078620670 H2 H 0.425545350 1.298874250 0.260934440 H3 H 0.896749390 0.874477400 -0.056648330 H4 H 0.296797670 0.853801810 0.308667050 H5 H -0.137854350 1.110607110 0.611524760 H6 H 0.399034590 0.953211270 0.294969190 H7 H -0.089558470 1.209371640 0.550288560 H8 H 0.503867520 1.167591710 0.162034660 H9 H -0.267962230 1.034693230 0.721304480 H10 H 0.262219170 0.880054040 0.408472950 H11 H 0.454586410 1.273507040 0.164569460 H12 H -0.130712880 1.315421800 0.547297390 H13 H -0.016220770 1.387938870 0.449026330 H14 H -0.236909980 0.936530760 0.728821400 H15 H 0.803784510 0.506384520 -0.025437190 H16 H 0.927783170 0.670663040 -0.089802800 H17 H 0.336131710 0.651714470 0.270551760 H18 H 1.074708650 1.442998820 -0.125847360 H19 H 1.096269630 1.253147640 -0.152247840 H20 H 0.572319410 1.468229740 0.183008540 N1 N -0.136864300 0.947310200 0.658202610 N2 N 0.058253270 1.346402510 0.410822780 N3 N 0.971745210 1.404095730 -0.065616590 N4 N 0.732210050 0.575988570 0.023157310 O1 O 0.260625270 1.383600660 0.263502300 O2 O -0.000071880 0.850383600 0.594038620 O3 O 0.842408890 1.573105480 0.025212920 O4 O 0.522351730 0.466608290 0.143829620 #END data_SH1_01501 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.4244 _cell_length_b 14.2401 _cell_length_c 26.8193 _cell_angle_alpha 90.0 _cell_angle_beta 120.0334 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137555070 0.732667360 0.675009290 C2 C 0.086627650 0.650608420 0.657297280 C3 C 0.017860080 0.681833140 0.616290840 C4 C -0.035704200 0.619653160 0.594762600 C5 C -0.023297460 0.523924480 0.613010880 C6 C 0.045778960 0.491988630 0.654267990 C7 C 0.100430200 0.560259690 0.675646660 C8 C 0.090525800 0.814076140 0.639740830 C9 C 0.020247590 0.781928350 0.605537420 C10 C -0.030365410 0.843420820 0.570721680 C11 C -0.013382480 0.939346270 0.568375800 C12 C 0.057238230 0.972207360 0.602679410 C13 C 0.108644850 0.904637690 0.638662030 C14 C 0.176481280 0.751240060 0.740074760 C15 C 0.249901240 0.744572500 0.762725040 C16 C 0.294382320 0.758705960 0.820084780 C17 C 0.267898470 0.780050680 0.857361940 C18 C 0.194065470 0.786881400 0.834870020 C19 C 0.149392630 0.771371920 0.774130650 C20 C 0.196586690 0.714719220 0.662921480 C21 C 0.262212550 0.722206090 0.715481820 C22 C 0.321906880 0.708700970 0.714470530 C23 C 0.318998320 0.687198650 0.661293400 C24 C 0.253135680 0.679552840 0.608221240 C25 C 0.191752180 0.694425630 0.611594350 C26 C 0.250896840 0.658685680 0.556952430 C27 C 0.311421530 0.643647070 0.552748210 C28 C 0.377771250 0.672827700 0.657768270 C29 C 0.168956160 0.807597180 0.871344290 C30 C 0.212602270 0.823245710 0.931896860 C31 C 0.310536310 0.795033170 0.915740400 C32 C 0.057230670 0.399125350 0.671659740 C33 C 0.003504810 0.330179380 0.650866230 C34 C -0.075570680 0.458008970 0.592638190 C35 C 0.073131630 1.065254550 0.600085280 C36 C 0.022682580 1.133512870 0.564540020 C37 C -0.062523650 1.004595070 0.533905720 H1 H -0.087832120 0.641335680 0.563918100 H2 H 0.152280860 0.537711460 0.706440890 H3 H -0.083543530 0.821041520 0.544605390 H4 H 0.161586330 0.927874270 0.664548560 H5 H 0.349745240 0.754091570 0.838168640 H6 H 0.094180250 0.776171240 0.756591030 H7 H 0.371850150 0.713931460 0.753348520 H8 H 0.142172530 0.689015890 0.572447160 H9 H 0.366149930 0.791339090 0.936144810 H10 H 0.114094680 0.812849950 0.855040520 H11 H 0.202145520 0.652832510 0.517207760 H12 H 0.428963400 0.677148030 0.695137530 H13 H 0.416817550 0.642250260 0.604977620 H14 H 0.315813830 0.825870380 0.992507290 H15 H -0.081411740 1.141708760 0.507175880 H16 H -0.116355830 0.986271190 0.506953360 H17 H 0.125530170 1.090433970 0.625441920 H18 H -0.101014170 0.320609800 0.595408390 H19 H -0.128544790 0.475627790 0.561823640 H20 H 0.108445220 0.374629450 0.702345240 N1 N 0.284203490 0.815007960 0.949797710 N2 N 0.373506380 0.652678450 0.607159970 N3 N -0.062415660 0.368415340 0.610556620 N4 N -0.045083180 1.094392290 0.532540020 O1 O 0.315718390 0.624969910 0.510188110 O2 O 0.196392770 0.841835780 0.968013910 O3 O 0.007470780 0.246868720 0.663048890 O4 O 0.030627000 1.216899250 0.558807880 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.5472 _cell_length_b 19.8006 _cell_length_c 14.5815 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163185610 0.464039080 0.502641350 C2 C 0.218858310 0.423169720 0.526567690 C3 C 0.271393500 0.463810760 0.513397210 C4 C 0.326102510 0.437101290 0.530830390 C5 C 0.330985360 0.368974900 0.562041130 C6 C 0.278305320 0.327767790 0.575456930 C7 C 0.221716600 0.358281520 0.556131850 C8 C 0.189540790 0.532350730 0.474402270 C9 C 0.253441360 0.530667320 0.481460490 C10 C 0.285968580 0.586563370 0.459437280 C11 C 0.256474520 0.646452290 0.429509120 C12 C 0.192173780 0.648519060 0.422237500 C13 C 0.159951270 0.588292620 0.446234430 C14 C 0.125358930 0.431348510 0.427334260 C15 C 0.065914430 0.419191490 0.460448900 C16 C 0.024712130 0.390234790 0.404138870 C17 C 0.040749300 0.372140300 0.312646700 C18 C 0.100493150 0.384228210 0.278842220 C19 C 0.142247230 0.414853410 0.340882530 C20 C 0.118987870 0.469274600 0.582279430 C21 C 0.062013690 0.442412640 0.555328360 C22 C 0.015990820 0.442144610 0.616249790 C23 C 0.024560490 0.468497380 0.706433450 C24 C 0.081778150 0.495616990 0.734044490 C25 C 0.128823650 0.494746260 0.667308650 C26 C 0.089605390 0.521009410 0.821558320 C27 C 0.043323860 0.522297790 0.888901770 C28 C -0.020447810 0.469472800 0.770852070 C29 C 0.115562150 0.366517250 0.190113950 C30 C 0.074625280 0.335992890 0.127387330 C31 C 0.000847260 0.342715440 0.252716730 C32 C 0.283529880 0.261842410 0.605697540 C33 C 0.339452120 0.230607920 0.625277240 C34 C 0.385209730 0.339372600 0.580719610 C35 C 0.164049940 0.706779410 0.393187540 C36 C 0.195361750 0.767196810 0.369011940 C37 C 0.287172020 0.704463490 0.406350400 H1 H 0.366242470 0.466567540 0.521482050 H2 H 0.181946730 0.328313250 0.565751170 H3 H 0.334010690 0.586603510 0.464156480 H4 H 0.111970330 0.588897070 0.441227340 H5 H -0.020231070 0.380567920 0.427354120 H6 H 0.187010820 0.424243930 0.316868340 H7 H -0.027234860 0.422257020 0.597702940 H8 H 0.171798170 0.514769700 0.686680630 H9 H -0.044567090 0.331902340 0.272114600 H10 H 0.159904960 0.375300940 0.164276580 H11 H 0.132012810 0.541310200 0.842803390 H12 H -0.064458150 0.450310910 0.756187350 H13 H -0.044348100 0.495070680 0.901953020 H14 H -0.012363210 0.304677680 0.123579340 H15 H 0.281112360 0.802350580 0.361575370 H16 H 0.335114390 0.707421430 0.409731350 H17 H 0.116213500 0.708850720 0.387536420 H18 H 0.428389850 0.253897170 0.623511710 H19 H 0.426705180 0.366338430 0.572634480 H20 H 0.244602400 0.230739990 0.615908860 N1 N 0.017149800 0.326214590 0.167007460 N2 N -0.011132820 0.494563770 0.855202900 N3 N 0.388488680 0.275170310 0.609995710 N4 N 0.258272410 0.760091160 0.378413390 O1 O 0.045064360 0.543294560 0.967652340 O2 O 0.082861640 0.318328730 0.048116370 O3 O 0.349414770 0.173262000 0.652121250 O4 O 0.175425610 0.821197680 0.342680590 #END data_SH1_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 13.0981 _cell_length_b 20.746 _cell_length_c 17.0113 _cell_angle_alpha 90.0 _cell_angle_beta 118.0649 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391182450 0.986064930 0.250023340 C2 C 0.413111920 1.041580950 0.315610470 C3 C 0.517696310 1.029985110 0.397820240 C4 C 0.553490750 1.073669480 0.465725570 C5 C 0.487048070 1.130666370 0.454927090 C6 C 0.381696280 1.142663020 0.372372810 C7 C 0.347733640 1.095151010 0.302871450 C8 C 0.494404920 0.941534030 0.303559920 C9 C 0.567479070 0.968725250 0.390439340 C10 C 0.664783890 0.936720650 0.449222790 C11 C 0.693666730 0.876424250 0.424283550 C12 C 0.620529440 0.848761100 0.336956030 C13 C 0.518990310 0.884381460 0.277481710 C14 C 0.273772570 0.953082160 0.219610890 C15 C 0.206183060 0.955977730 0.123765590 C16 C 0.098138660 0.929348660 0.082479270 C17 C 0.052644320 0.898735000 0.134529560 C18 C 0.120176860 0.895632920 0.231024000 C19 C 0.233499820 0.924421130 0.271283710 C20 C 0.383436310 1.008080510 0.161309360 C21 C 0.273332110 0.989657220 0.088065570 C22 C 0.248251180 1.004643390 0.002667380 C23 C 0.331315080 1.038529740 -0.013640320 C24 C 0.442312640 1.057227580 0.059743830 C25 C 0.464520310 1.040290670 0.148455840 C26 C 0.522139340 1.090041810 0.043216280 C27 C 0.501590170 1.107318360 -0.044592340 C28 C 0.310503710 1.054943530 -0.098693120 C29 C 0.075305940 0.865867050 0.280808060 C30 C -0.037274380 0.836959250 0.241938630 C31 C -0.056137210 0.870987280 0.096259940 C32 C 0.317980380 1.198014740 0.362609420 C33 C 0.350396660 1.245837010 0.431016980 C34 C 0.519205280 1.176485220 0.521432470 C35 C 0.649296190 0.790338300 0.313468420 C36 C 0.749969500 0.754194150 0.371748320 C37 C 0.791068090 0.841971120 0.481109750 H1 H 0.631719190 1.066090100 0.528132180 H2 H 0.269410580 1.103289580 0.240839010 H3 H 0.721106790 0.956109940 0.514875290 H4 H 0.463420450 0.864494680 0.212079190 H5 H 0.045626530 0.930882090 0.010592500 H6 H 0.285105120 0.922575560 0.343165380 H7 H 0.166183770 0.991352510 -0.053504860 H8 H 0.546843490 1.053835730 0.204006710 H9 H -0.112326320 0.871065720 0.024908560 H10 H 0.124859550 0.863291580 0.352665320 H11 H 0.605007330 1.104182850 0.097357780 H12 H 0.230196170 1.042939040 -0.157224050 H13 H 0.374239760 1.098675270 -0.174599170 H14 H -0.176519470 0.822306210 0.118265710 H15 H 0.887645370 0.760449550 0.497940380 H16 H 0.850359320 0.858957200 0.547378380 H17 H 0.595450890 0.769326920 0.248638340 H18 H 0.479240970 1.262965950 0.558519480 H19 H 0.596373850 1.171474170 0.585049370 H20 H 0.239441640 1.207408500 0.301438080 N1 N -0.096746780 0.842501530 0.146856920 N2 N 0.390218420 1.086842620 -0.112081460 N3 N 0.455037360 1.229661080 0.509451040 N4 N 0.816138280 0.785362000 0.455886390 O1 O 0.565108880 1.136039650 -0.067078230 O2 O -0.085575750 0.809579120 0.278911310 O3 O 0.301321830 1.296177980 0.429925490 O4 O 0.783811670 0.702516410 0.358359120 #END data_SH1_01504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.1178 _cell_length_b 12.616 _cell_length_c 17.6386 _cell_angle_alpha 90.0 _cell_angle_beta 59.7811 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251912510 0.313143460 0.761801130 C2 C 0.264113440 0.194813440 0.738807360 C3 C 0.316943150 0.148193190 0.766110240 C4 C 0.335955690 0.042961530 0.751831670 C5 C 0.303372250 -0.020407230 0.709875040 C6 C 0.250156980 0.025966780 0.682218750 C7 C 0.231989450 0.137179670 0.698780310 C8 C 0.303415480 0.329109270 0.805143620 C9 C 0.341004870 0.230425110 0.806735410 C10 C 0.389744020 0.226795720 0.842654160 C11 C 0.403221970 0.320880380 0.878494260 C12 C 0.365592370 0.420489130 0.877122520 C13 C 0.314785910 0.420103730 0.838530130 C14 C 0.277268810 0.384834720 0.681884640 C15 C 0.209860290 0.449490000 0.694463420 C16 C 0.219266250 0.519422760 0.630868630 C17 C 0.295915930 0.528149050 0.552163800 C18 C 0.364035240 0.463337050 0.539049210 C19 C 0.350978060 0.390885780 0.608027990 C20 C 0.162838560 0.343794900 0.821369300 C21 C 0.139789720 0.424357240 0.779873360 C22 C 0.062616510 0.463235860 0.821806910 C23 C 0.005092670 0.423825110 0.906630120 C24 C 0.027854540 0.342746900 0.948802030 C25 C 0.109903260 0.304424500 0.901876930 C26 C -0.028329530 0.305114840 1.030960180 C27 C -0.110244690 0.342275090 1.078660490 C28 C -0.073809690 0.460302990 0.952040200 C29 C 0.438012740 0.472414600 0.462583700 C30 C 0.452159070 0.544046360 0.393215240 C31 C 0.308849700 0.597594880 0.485666820 C32 C 0.218935220 -0.036109980 0.641630800 C33 C 0.236329340 -0.146897520 0.624592530 C34 C 0.320593560 -0.127270440 0.693778410 C35 C 0.379039560 0.511146200 0.912017040 C36 C 0.429399460 0.513076430 0.950688200 C37 C 0.451963390 0.321774240 0.915645760 H1 H 0.375494250 0.006039190 0.771710850 H2 H 0.192405820 0.173122470 0.678611130 H3 H 0.418684310 0.153673690 0.844660050 H4 H 0.286220940 0.493663310 0.836923530 H5 H 0.169590770 0.568880440 0.638713850 H6 H 0.401085240 0.341904270 0.599394360 H7 H 0.043783700 0.523755310 0.792058390 H8 H 0.127967790 0.243967000 0.932312740 H9 H 0.261530260 0.648862120 0.489895940 H10 H 0.489102010 0.424550200 0.452173160 H11 H -0.012012570 0.244774580 1.062927390 H12 H -0.095972910 0.520580370 0.925595010 H13 H -0.184324770 0.448956910 1.064536550 H14 H 0.390530280 0.655231440 0.363950080 H15 H 0.499374720 0.411380820 0.975954040 H16 H 0.482374320 0.251205540 0.919444850 H17 H 0.351323880 0.585688500 0.911326390 H18 H 0.302032800 -0.263189750 0.642651230 H19 H 0.359643000 -0.168310560 0.712167330 H20 H 0.179269330 -0.002379830 0.620792770 N1 N 0.381601160 0.604154960 0.412319590 N2 N -0.126653950 0.421791800 1.031752930 N3 N 0.289095650 -0.184972070 0.654179600 N4 N 0.463569380 0.411450180 0.948880480 O1 O -0.164724820 0.315113300 1.151015640 O2 O 0.514383320 0.558752750 0.323333100 O3 O 0.212428680 -0.209148020 0.589513190 O4 O 0.445561900 0.587773490 0.983277740 #END data_SH1_01505 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.2872 _cell_length_b 17.2872 _cell_length_c 17.2872 _cell_angle_alpha 83.6818 _cell_angle_beta 83.6818 _cell_angle_gamma 83.6818 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.532381680 0.779615640 0.996006990 C2 C 0.593445820 0.835753020 1.003176990 C3 C 0.575675750 0.909528930 0.957603550 C4 C 0.622879940 0.968225590 0.955754370 C5 C 0.689673350 0.956193930 0.999018520 C6 C 0.707923660 0.882096460 1.045020790 C7 C 0.656347820 0.822143790 1.045033710 C8 C 0.477852080 0.829212000 0.941474860 C9 C 0.504891040 0.905525700 0.919825420 C10 C 0.464635100 0.959276100 0.871302010 C11 C 0.395887710 0.939579480 0.842240530 C12 C 0.368324760 0.862885570 0.863778460 C13 C 0.412826280 0.808361010 0.915046540 C14 C 0.567958830 0.702660330 0.964417410 C15 C 0.548296780 0.636959690 1.019483570 C16 C 0.574225050 0.562512680 1.002856660 C17 C 0.620720460 0.550130900 0.930924700 C18 C 0.640737150 0.615973590 0.875218030 C19 C 0.611986920 0.693229350 0.895510220 C20 C 0.490280800 0.750841240 1.074975270 C21 C 0.500734190 0.666462530 1.087183380 C22 C 0.467897710 0.628466540 1.154206550 C23 C 0.423338340 0.672572530 1.211911200 C24 C 0.412566550 0.757511200 1.200026970 C25 C 0.448347550 0.794728640 1.128427510 C26 C 0.369310770 0.799668280 1.256290890 C27 C 0.333273400 0.763669660 1.327898860 C28 C 0.388827210 0.637173290 1.280807940 C29 C 0.685796540 0.603335130 0.805719110 C30 C 0.714939180 0.526895840 0.784512180 C31 C 0.648507080 0.476071010 0.911086570 C32 C 0.772760440 0.871050520 1.086700760 C33 C 0.824758160 0.930012030 1.087397670 C34 C 0.739440990 1.013545380 0.999243830 C35 C 0.301671120 0.844409260 0.835311320 C36 C 0.256625940 0.897889340 0.784239330 C37 C 0.352890260 0.991687450 0.792970760 H1 H 0.610812330 1.024177900 0.921980700 H2 H 0.669038800 0.766506280 1.079013390 H3 H 0.483720350 1.016994180 0.854164070 H4 H 0.393152500 0.750884910 0.931734430 H5 H 0.560272340 0.512173850 1.043231790 H6 H 0.626335970 0.743039220 0.854682090 H7 H 0.474880080 0.565142530 1.164782630 H8 H 0.440929880 0.858028700 1.118554740 H9 H 0.636427370 0.423726070 0.949075600 H10 H 0.701020440 0.651934150 0.763854560 H11 H 0.360938980 0.862905650 1.248023060 H12 H 0.393837280 0.574236160 1.294494350 H13 H 0.322164000 0.653707760 1.384381600 H14 H 0.712237030 0.411694750 0.828957540 H15 H 0.257304550 1.010117270 0.730447480 H16 H 0.369161110 1.050048940 0.773931420 H17 H 0.280657780 0.787492980 0.850981340 H18 H 0.837998140 1.042952810 1.040312130 H19 H 0.730292720 1.070469490 0.966640430 H20 H 0.786866940 0.816126250 1.121127570 N1 N 0.692127130 0.466146820 0.843007730 N2 N 0.347229620 0.680122940 1.334080350 N3 N 0.801862070 1.000616280 1.040482070 N4 N 0.288433410 0.971588210 0.766520540 O1 O 0.294072800 0.794665590 1.381399930 O2 O 0.754939020 0.508759200 0.725255350 O3 O 0.883312780 0.926912850 1.121727260 O4 O 0.197288340 0.888126350 0.755661930 #END data_SH1_01506 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 28.2046 _cell_length_b 9.418 _cell_length_c 15.6755 _cell_angle_alpha 90.0 _cell_angle_beta 65.2921 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241029460 0.555349440 0.889143140 C2 C 0.288346430 0.467731810 0.882193360 C3 C 0.302274960 0.503051260 0.958475730 C4 C 0.343556790 0.437001650 0.965713240 C5 C 0.372744300 0.333189580 0.897595370 C6 C 0.358952580 0.297090650 0.820629210 C7 C 0.315130550 0.369696140 0.816165330 C8 C 0.229429670 0.644465950 0.977532250 C9 C 0.266196240 0.611264440 1.016858540 C10 C 0.262899300 0.678914490 1.096232410 C11 C 0.222999790 0.782289440 1.139907210 C12 C 0.185858590 0.816255590 1.100724260 C13 C 0.191009760 0.742022930 1.017013640 C14 C 0.251647000 0.645278500 0.801457460 C15 C 0.215274760 0.608996090 0.761837030 C16 C 0.217834490 0.676786830 0.682987450 C17 C 0.256567180 0.783387130 0.640163610 C18 C 0.293303330 0.820469980 0.679650630 C19 C 0.288969900 0.745929550 0.762772490 C20 C 0.194698940 0.463883900 0.895382450 C21 C 0.180404640 0.497918130 0.819348470 C22 C 0.139880400 0.428460510 0.811554940 C23 C 0.111852720 0.322352910 0.878835340 C24 C 0.126016380 0.287535950 0.955549560 C25 C 0.168998710 0.363776520 0.960637070 C26 C 0.098619540 0.184582190 1.020324280 C27 C 0.055745720 0.107591090 1.016408340 C28 C 0.070533910 0.248737260 0.874332280 C29 C 0.330661650 0.923875520 0.637630130 C30 C 0.335579210 0.999180140 0.554895400 C31 C 0.260929210 0.855380400 0.560322460 C32 C 0.387481840 0.196407980 0.755029470 C33 C 0.431207890 0.123055820 0.758309300 C34 C 0.414877090 0.263080660 0.901491480 C35 C 0.147363340 0.916534880 1.143579550 C36 C 0.141624030 0.991493270 1.226903400 C37 C 0.217848510 0.853970200 1.220316580 H1 H 0.354814360 0.461626710 1.022338420 H2 H 0.304275090 0.344134360 0.759255740 H3 H 0.290034440 0.655895260 1.127165270 H4 H 0.163659840 0.765977230 0.986793260 H5 H 0.190975060 0.651487570 0.651847030 H6 H 0.316037710 0.772167480 0.793202260 H7 H 0.128369550 0.452053330 0.755101010 H8 H 0.180111020 0.339235320 1.017379530 H9 H 0.235207530 0.834583290 0.526231210 H10 H 0.358186930 0.952279720 0.666460050 H11 H 0.108844190 0.157860380 1.077686280 H12 H 0.057339000 0.267806420 0.819581470 H13 H 0.014654000 0.096019220 0.934738750 H14 H 0.300659300 1.007381920 0.463046290 H15 H 0.176456390 1.002706650 1.318798110 H16 H 0.243798150 0.835361760 1.254233050 H17 H 0.119525290 0.942599780 1.114987510 H18 H 0.472442840 0.115060160 0.839845230 H19 H 0.427870300 0.283328090 0.956373480 H20 H 0.377543020 0.168756040 0.697474370 N1 N 0.297744850 0.955191360 0.521524400 N2 N 0.044865730 0.149427570 0.938583940 N3 N 0.441637380 0.165892610 0.836444550 N4 N 0.179935670 0.950698370 1.259920070 O1 O 0.028884180 0.015170980 1.069243150 O2 O 0.366786530 1.091772370 0.511961130 O3 O 0.459085300 0.032866680 0.704731970 O4 O 0.109410610 1.081509260 1.270564730 #END data_SH1_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 22.4328 _cell_length_b 13.2285 _cell_length_c 28.3509 _cell_angle_alpha 90.0 _cell_angle_beta 79.9314 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.459174810 1.205077350 0.424656190 C2 C 0.522606080 1.158344130 0.412887530 C3 C 0.518603540 1.049331810 0.413018500 C4 C 0.570089850 0.992381770 0.403365830 C5 C 0.627685870 1.041174740 0.393186610 C6 C 0.632066170 1.150860280 0.392988760 C7 C 0.576485230 1.207402750 0.403377500 C8 C 0.418529230 1.111114300 0.431521760 C9 C 0.454873730 1.020411220 0.424425690 C10 C 0.427617980 0.927729640 0.428865550 C11 C 0.363186410 0.921151770 0.440522100 C12 C 0.326313570 1.012117170 0.447715980 C13 C 0.357225710 1.107907080 0.442634650 C14 C 0.450775160 1.274382390 0.468688810 C15 C 0.433476700 1.374659590 0.456039450 C16 C 0.423637160 1.448688840 0.490104890 C17 C 0.430536640 1.426341290 0.538130660 C18 C 0.447932650 1.325585070 0.551125900 C19 C 0.457774950 1.250286540 0.513915910 C20 C 0.444802910 1.276475730 0.385518230 C21 C 0.429821810 1.375942640 0.405110820 C22 C 0.415468100 1.451560740 0.376250000 C23 C 0.415382370 1.431680230 0.326758660 C24 C 0.430411420 1.331755830 0.306787790 C25 C 0.445197270 1.254704060 0.338699470 C26 C 0.430200510 1.313311220 0.258805610 C27 C 0.415613520 1.389019970 0.226498740 C28 C 0.401225590 1.505367250 0.295919940 C29 C 0.454486130 1.304739700 0.597743000 C30 C 0.444892620 1.378677740 0.635252340 C31 C 0.421142390 1.498330380 0.574036080 C32 C 0.688073050 1.197355600 0.383090510 C33 C 0.743869360 1.142363510 0.372673630 C34 C 0.681237070 0.987292120 0.383182050 C35 C 0.263946570 1.004900570 0.458990260 C36 C 0.232381400 0.910266110 0.464197810 C37 C 0.333223450 0.829373350 0.445458650 H1 H 0.568310080 0.910389520 0.403241470 H2 H 0.578873680 1.289274230 0.403386810 H3 H 0.453890280 0.858466870 0.423714760 H4 H 0.330466710 1.176553030 0.447871880 H5 H 0.410610780 1.524610570 0.481525820 H6 H 0.470778410 1.174724230 0.522943200 H7 H 0.404050540 1.526916670 0.390087590 H8 H 0.456516010 1.179725290 0.324437240 H9 H 0.408084550 1.575274600 0.567560840 H10 H 0.467414040 1.229995440 0.607791540 H11 H 0.441319320 1.239207790 0.243582150 H12 H 0.389490750 1.581854820 0.307729460 H13 H 0.391091930 1.538978110 0.227184940 H14 H 0.420987410 1.528393130 0.644985170 H15 H 0.250986490 0.757884040 0.459994530 H16 H 0.357086860 0.757861490 0.440738440 H17 H 0.236084680 1.072136650 0.464418120 H18 H 0.773785330 0.995112360 0.366444130 H19 H 0.682215560 0.905395860 0.382556950 H20 H 0.691836630 1.278942210 0.382850050 N1 N 0.427955840 1.475194160 0.618913070 N2 N 0.401511760 1.484547020 0.249515850 N3 N 0.734790300 1.035179640 0.373734470 N4 N 0.272554420 0.825432350 0.456442080 O1 O 0.413963110 1.381539030 0.183789560 O2 O 0.449318830 1.369050580 0.677363500 O3 O 0.795554860 1.175001140 0.363479620 O4 O 0.177929720 0.894740050 0.473994810 #END data_SH1_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 13.069 _cell_length_b 14.2155 _cell_length_c 20.1046 _cell_angle_alpha 90.0 _cell_angle_beta 110.5413 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626356530 0.966406080 0.771605780 C2 C 0.691767790 0.898110240 0.830140460 C3 C 0.642628190 0.890735220 0.884068600 C4 C 0.688080550 0.833321540 0.941370410 C5 C 0.784161060 0.780842520 0.947575520 C6 C 0.834070310 0.787906980 0.893504880 C7 C 0.783012770 0.849364110 0.834183410 C8 C 0.534628410 0.997239460 0.797869390 C9 C 0.546402410 0.951430350 0.864305750 C10 C 0.472960440 0.969006640 0.897187340 C11 C 0.384785560 1.032735010 0.865544090 C12 C 0.372416290 1.079100490 0.798685830 C13 C 0.451967850 1.058201200 0.766195910 C14 C 0.694824840 1.048728400 0.760875140 C15 C 0.692107680 1.050626850 0.688421640 C16 C 0.747966710 1.118649040 0.667295580 C17 C 0.808827890 1.187619940 0.717143560 C18 C 0.811931830 1.186153690 0.790153080 C19 C 0.751712330 1.113030200 0.809736910 C20 C 0.584219500 0.921523410 0.697537960 C21 C 0.624383480 0.972732770 0.649638600 C22 C 0.596568100 0.944509920 0.580592420 C23 C 0.527776750 0.864322560 0.556182890 C24 C 0.487041550 0.812436390 0.604086700 C25 C 0.518708100 0.845043700 0.676302650 C26 C 0.420477780 0.734864680 0.579905610 C27 C 0.388103110 0.701361570 0.508242620 C28 C 0.497073470 0.832643520 0.486884870 C29 C 0.871119950 1.253284970 0.838003630 C30 C 0.931555100 1.326574900 0.819501700 C31 C 0.866831130 1.258042340 0.698662530 C32 C 0.927123910 0.736785010 0.900032140 C33 C 0.979093680 0.675278270 0.958674520 C34 C 0.833595150 0.721694230 1.004425510 C35 C 0.286720180 1.140691650 0.768490850 C36 C 0.206768010 1.162366630 0.800032070 C37 C 0.308113580 1.053112810 0.896489390 H1 H 0.652755100 0.826544890 0.982601180 H2 H 0.819092850 0.855513450 0.793342960 H3 H 0.479984130 0.935505200 0.947113720 H4 H 0.444051940 1.092127150 0.716323430 H5 H 0.747244970 1.121615890 0.613185960 H6 H 0.753091220 1.110823590 0.863958680 H7 H 0.625655460 0.981762350 0.543554090 H8 H 0.489094980 0.807225580 0.712781760 H9 H 0.869049360 1.264459900 0.645475020 H10 H 0.873959690 1.252827170 0.892465780 H11 H 0.389719860 0.695751130 0.615123600 H12 H 0.523624850 0.867019850 0.447626690 H13 H 0.410209720 0.734271830 0.414524660 H14 H 0.965635000 1.373343760 0.732658580 H15 H 0.170209570 1.127872040 0.888575260 H16 H 0.311042370 1.021794000 0.946267670 H17 H 0.276771180 1.175570230 0.718743090 H18 H 0.959610780 0.630008610 1.050725110 H19 H 0.801968900 0.712168920 1.047105910 H20 H 0.964916530 0.741531930 0.860086850 N1 N 0.923378990 1.322014510 0.746656590 N2 N 0.432279880 0.756988390 0.465374080 N3 N 0.923948620 0.673167090 1.008900770 N4 N 0.225987610 1.113347330 0.865531270 O1 O 0.330119510 0.634212050 0.481104300 O2 O 0.986344420 1.389162570 0.856953340 O3 O 1.060834300 0.627023580 0.969981420 O4 O 0.128244060 1.215184450 0.778419990 #END data_SH1_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 _cell_length_a 13.7465 _cell_length_b 33.31 _cell_length_c 8.9402 _cell_angle_alpha 90.0 _cell_angle_beta 112.8324 _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 0.364022110 0.841976290 0.227826490 C2 C 0.287921360 0.856106360 0.059832780 C3 C 0.233173030 0.891984630 0.074379190 C4 C 0.161282390 0.909697630 -0.061307030 C5 C 0.140691450 0.892563310 -0.217057530 C6 C 0.195495770 0.856457650 -0.232638900 C7 C 0.270485220 0.838959510 -0.085990010 C8 C 0.346878920 0.873615030 0.339841350 C9 C 0.269279630 0.902707370 0.245836470 C10 C 0.242004430 0.933669310 0.321995300 C11 C 0.290561790 0.937067850 0.494541870 C12 C 0.368726700 0.907899260 0.589950730 C13 C 0.394693190 0.875843780 0.503906230 C14 C 0.342329630 0.798983820 0.268037870 C15 C 0.434978130 0.774291240 0.302937510 C16 C 0.432865550 0.734738550 0.341918970 C17 C 0.338788340 0.718033090 0.347928920 C18 C 0.245238280 0.742703840 0.312960790 C19 C 0.251539000 0.784191870 0.272513240 C20 C 0.478960060 0.839200200 0.243552990 C21 C 0.518640640 0.798916720 0.287938810 C22 C 0.619899610 0.789789340 0.308383660 C23 C 0.686008940 0.820231440 0.285640190 C24 C 0.646615590 0.860841950 0.240966310 C25 C 0.539379450 0.868913350 0.220919710 C26 C 0.711296550 0.890099170 0.219215620 C27 C 0.818203280 0.882635300 0.238609170 C28 C 0.789077510 0.812669480 0.304700730 C29 C 0.154534430 0.726227920 0.319134030 C30 C 0.146763250 0.685011570 0.359132830 C31 C 0.332234550 0.678206690 0.386717320 C32 C 0.174958690 0.840105960 -0.384056040 C33 C 0.100616040 0.857089610 -0.531334380 C34 C 0.068754600 0.909226290 -0.358371270 C35 C 0.415282700 0.911469900 0.756996420 C36 C 0.390456190 0.943157780 0.844747340 C37 C 0.265953450 0.967784960 0.577909210 H1 H 0.119109060 0.936659140 -0.053657260 H2 H 0.312108600 0.812027870 -0.095265240 H3 H 0.183945950 0.955913710 0.254171860 H4 H 0.452814500 0.853810590 0.573053680 H5 H 0.501386720 0.715552720 0.368637710 H6 H 0.182541890 0.803046100 0.246055010 H7 H 0.651595340 0.759764730 0.341704010 H8 H 0.508653760 0.899031190 0.187637280 H9 H 0.398079550 0.657672760 0.414486990 H10 H 0.084477750 0.744329400 0.293329720 H11 H 0.682752480 0.920418570 0.185956680 H12 H 0.824875800 0.783291880 0.337827240 H13 H 0.924883160 0.836076290 0.296707920 H14 H 0.238609620 0.634086590 0.419981380 H15 H 0.294366670 0.992842330 0.800363300 H16 H 0.208636080 0.990811530 0.516610110 H17 H 0.473548000 0.889921800 0.829142300 H18 H -0.001880260 0.904872490 -0.606149680 H19 H 0.024404980 0.936103610 -0.358101870 H20 H 0.215317490 0.813240810 -0.396998250 N1 N 0.242708440 0.663291540 0.391470700 N2 N 0.849485740 0.841883520 0.282510080 N3 N 0.050943830 0.892465600 -0.503276520 N4 N 0.312880830 0.970247500 0.740298130 O1 O 0.882198530 0.905922580 0.222694920 O2 O 0.071427140 0.667289930 0.368226050 O3 O 0.076206280 0.845374130 -0.670708120 O4 O 0.426190520 0.949303060 0.990919410 #END data_SH1_01510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 24.9707 _cell_length_b 12.7793 _cell_length_c 24.2164 _cell_angle_alpha 90.0 _cell_angle_beta 140.1242 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223968570 0.283738230 0.239925770 C2 C 0.139055270 0.250895950 0.196385010 C3 C 0.150153200 0.173758810 0.248166000 C4 C 0.082205140 0.133641070 0.221150200 C5 C 0.000426350 0.168347180 0.141655000 C6 C -0.011226030 0.245965100 0.089199600 C7 C 0.062378980 0.285788190 0.120529770 C8 C 0.284731740 0.217118730 0.322090780 C9 C 0.239355920 0.153080870 0.325142640 C10 C 0.281623210 0.087418150 0.393236870 C11 C 0.370646410 0.082544750 0.461136680 C12 C 0.416736010 0.146765600 0.458502700 C13 C 0.369276540 0.214631710 0.385353260 C14 C 0.231460280 0.265352350 0.183465540 C15 C 0.250330080 0.362367550 0.170415660 C16 C 0.259687320 0.363721260 0.121757190 C17 C 0.250730270 0.268916840 0.084029660 C18 C 0.231746290 0.170977290 0.096890280 C19 C 0.222488790 0.173743590 0.148677060 C20 C 0.240607130 0.401600490 0.257749120 C21 C 0.255928020 0.445797930 0.215899420 C22 C 0.272199390 0.550238340 0.223436100 C23 C 0.273942610 0.615188260 0.272780310 C24 C 0.258583670 0.571254490 0.315083320 C25 C 0.241752490 0.460783290 0.305163180 C26 C 0.260407440 0.634854730 0.362711190 C27 C 0.277038070 0.744939130 0.373307610 C28 C 0.290065630 0.721352880 0.282549660 C29 C 0.223206620 0.079601200 0.060068650 C30 C 0.232187100 0.075310320 0.008337710 C31 C 0.259555520 0.265738450 0.034229430 C32 C -0.090699760 0.279032050 0.012310040 C33 C -0.164680730 0.240302600 -0.019918490 C34 C -0.070521240 0.130396860 0.111207110 C35 C 0.502950280 0.141453940 0.524602220 C36 C 0.551249360 0.074400800 0.597903450 C37 C 0.416593690 0.017511000 0.531566880 H1 H 0.088858320 0.075626770 0.258854330 H2 H 0.054894230 0.343725370 0.082267530 H3 H 0.249011940 0.038513840 0.397062660 H4 H 0.402589270 0.263095600 0.382287530 H5 H 0.273864400 0.435556680 0.110975870 H6 H 0.208319410 0.101455220 0.158961200 H7 H 0.283912430 0.585350410 0.192635090 H8 H 0.230161610 0.426648920 0.336263730 H9 H 0.273697820 0.334950040 0.021314290 H10 H 0.209086990 0.006286850 0.069247330 H11 H 0.249059150 0.602942190 0.394452930 H12 H 0.302183010 0.760610460 0.253290380 H13 H 0.303158890 0.858277490 0.336140580 H14 H 0.257359580 0.173827430 -0.036864300 H15 H 0.533452650 -0.033350630 0.645860190 H16 H 0.387413370 -0.033001840 0.538803810 H17 H 0.537853400 0.188919540 0.523268370 H18 H -0.198309170 0.136222380 0.014378500 H19 H -0.067669540 0.072461040 0.146086380 H20 H -0.100062720 0.336770260 -0.027216200 N1 N 0.250796090 0.175430440 -0.000471810 N2 N 0.291306350 0.780584850 0.329336160 N3 N -0.146689020 0.164443940 0.036185660 N4 N 0.500302890 0.014523520 0.594518900 O1 O 0.280220380 0.808370180 0.413521580 O2 O 0.226061150 -0.000213450 -0.027184140 O3 O -0.237495870 0.263557700 -0.086374760 O4 O 0.626994610 0.063230190 0.659650910 #END data_SH1_01511 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.2345 _cell_length_b 14.4963 _cell_length_c 28.9174 _cell_angle_alpha 90.0 _cell_angle_beta 62.4736 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749585380 0.771396670 0.530450440 C2 C 0.660796480 0.756395450 0.519885410 C3 C 0.573533320 0.733982120 0.567742430 C4 C 0.485692730 0.717831080 0.567181940 C5 C 0.480744350 0.723227810 0.519136370 C6 C 0.568266850 0.745754090 0.470815670 C7 C 0.658995980 0.762168370 0.473502210 C8 C 0.703704760 0.755153950 0.589446260 C9 C 0.599805670 0.733227890 0.610337480 C10 C 0.544426520 0.716148560 0.662405360 C11 C 0.589784340 0.720114210 0.695918030 C12 C 0.694317960 0.742137850 0.675168230 C13 C 0.749394500 0.759553190 0.620044980 C14 C 0.836873380 0.707059360 0.498724360 C15 C 0.924702390 0.760239160 0.467240810 C16 C 1.011402720 0.716355290 0.435797990 C17 C 1.014604120 0.617909930 0.434277720 C18 C 0.926502350 0.563931110 0.465859940 C19 C 0.837021050 0.613469240 0.498322080 C20 C 0.796958490 0.866989390 0.513736890 C21 C 0.900260420 0.858170010 0.476432000 C22 C 0.956762600 0.935287290 0.456343200 C23 C 0.913162550 1.024354550 0.472411050 C24 C 0.809241350 1.033767140 0.509942740 C25 C 0.752935190 0.950395610 0.529943950 C26 C 0.767744520 1.120354430 0.525236180 C27 C 0.822586360 1.204093010 0.505760630 C28 C 0.966844960 1.104697300 0.453341290 C29 C 0.930408520 0.468619730 0.464100650 C30 C 1.018758790 0.418113070 0.432038740 C31 C 1.100324020 0.569918180 0.403183270 C32 C 0.562668780 0.750793410 0.424495890 C33 C 0.473057130 0.734680110 0.421052740 C34 C 0.393822880 0.707534210 0.516296900 C35 C 0.737515510 0.745806950 0.707965750 C36 C 0.683913160 0.728684120 0.762913320 C37 C 0.537289610 0.703446700 0.748896770 H1 H 0.419088550 0.700870290 0.602589770 H2 H 0.725017820 0.779060900 0.437855500 H3 H 0.466254590 0.699529710 0.679065090 H4 H 0.827439420 0.776080880 0.603877200 H5 H 1.078400130 0.754705630 0.411771050 H6 H 0.770583090 0.574361640 0.522140040 H7 H 1.034517410 0.930532280 0.428271080 H8 H 0.675326560 0.956076460 0.557973080 H9 H 1.169345610 0.604536110 0.378416410 H10 H 0.865260540 0.427796390 0.487454560 H11 H 0.690468160 1.128125680 0.553146920 H12 H 1.044637730 1.104151690 0.425267410 H13 H 0.963785950 1.246059780 0.454963700 H14 H 1.164310460 0.442694760 0.379631990 H15 H 0.542850610 0.695338980 0.818263340 H16 H 0.459155110 0.686547380 0.767652860 H17 H 0.815259850 0.762135270 0.692918680 H18 H 0.327329200 0.701471510 0.468843980 H19 H 0.325122630 0.690366310 0.550348420 H20 H 0.627370550 0.767510080 0.388312960 N1 N 1.101200500 0.477278010 0.402525670 N2 N 0.923910650 1.187575400 0.469138590 N3 N 0.391313430 0.713071440 0.470561290 N4 N 0.581864660 0.707659750 0.779503640 O1 O 0.794042950 1.283743520 0.516353170 O2 O 1.030922360 0.334664700 0.427332870 O3 O 0.459370530 0.737194200 0.382636200 O4 O 0.713978530 0.729955240 0.795436100 #END data_SH1_01512 loop_ _symmetry_equiv_pos_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 15.0124 _cell_length_b 26.2782 _cell_length_c 8.4402 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.718467110 0.631721440 0.460654100 C2 C 0.703363240 0.590501250 0.586463970 C3 C 0.744783760 0.543352610 0.538218970 C4 C 0.739392040 0.501443490 0.633484630 C5 C 0.692691110 0.504549570 0.780548480 C6 C 0.650839840 0.551876060 0.829888640 C7 C 0.658451970 0.594925740 0.725277290 C8 C 0.772929140 0.603075690 0.335427760 C9 C 0.787386390 0.551053130 0.384506270 C10 C 0.834634960 0.518659640 0.289854030 C11 C 0.869516080 0.536514390 0.142606900 C12 C 0.855229780 0.588823750 0.092433980 C13 C 0.805005230 0.621418010 0.196418270 C14 C 0.631640020 0.654256170 0.395492830 C15 C 0.629720200 0.708645940 0.420314060 C16 C 0.557979770 0.736414130 0.370951620 C17 C 0.485169920 0.711396730 0.294905480 C18 C 0.486639840 0.656667290 0.269512020 C19 C 0.563753300 0.629151030 0.323727330 C20 C 0.765935610 0.679052820 0.525276290 C21 C 0.711952580 0.723829650 0.499790250 C22 C 0.741814010 0.770359440 0.548631420 C23 C 0.826447030 0.774415250 0.624793840 C24 C 0.881146430 0.729515240 0.650843610 C25 C 0.846669530 0.681392220 0.597154440 C26 C 0.963006720 0.733864450 0.724741740 C27 C 0.998419940 0.781418150 0.778989240 C28 C 0.859933810 0.820526390 0.676648170 C29 C 0.415780090 0.632814200 0.195730140 C30 C 0.338481410 0.659554070 0.140989520 C31 C 0.410915040 0.737611740 0.242543670 C32 C 0.605762990 0.554472290 0.972543390 C33 C 0.597477970 0.512041420 1.078193020 C34 C 0.685139510 0.463335990 0.881551220 C35 C 0.889306710 0.605729980 -0.050393830 C36 C 0.939440840 0.573859370 -0.155432930 C37 C 0.917803160 0.505395090 0.042191640 H1 H 0.769924360 0.465584230 0.599964260 H2 H 0.627662360 0.630536050 0.760129430 H3 H 0.846423350 0.479411970 0.324002480 H4 H 0.793682990 0.660548140 0.160950930 H5 H 0.554906780 0.777307680 0.388194170 H6 H 0.566015220 0.588309460 0.305815230 H7 H 0.702546020 0.804569260 0.530891650 H8 H 0.886547730 0.647497650 0.615559460 H9 H 0.404209460 0.778424940 0.256545940 H10 H 0.416212710 0.592099330 0.176246880 H11 H 1.004239950 0.700684270 0.744706840 H12 H 0.823694640 0.855886020 0.662138800 H13 H 0.963770390 0.857152540 0.785583920 H14 H 0.289255770 0.732596830 0.133397290 H15 H 0.985123910 0.500147700 -0.168465180 H16 H 0.931610720 0.465923380 0.070104160 H17 H 0.879053270 0.644589790 -0.088845620 H18 H 0.635603110 0.436962620 1.092444030 H19 H 0.714246820 0.426630110 0.854268780 H20 H 0.574380570 0.589512240 1.010382860 N1 N 0.343385260 0.713094440 0.171362550 N2 N 0.939767530 0.823221950 0.747966500 N3 N 0.640800690 0.467342670 1.019193670 N4 N 0.949840560 0.523209430 -0.095637870 O1 O 1.069284400 0.789813910 0.845225980 O2 O 0.272401530 0.642661460 0.074836840 O3 O 0.559596560 0.509874690 1.206149240 O4 O 0.972521070 0.584519650 -0.283461570 #END data_SH1_01513 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0601 _cell_length_b 8.7171 _cell_length_c 72.5766 _cell_angle_alpha 90.0 _cell_angle_beta 139.3456 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435873400 1.115472180 0.902110070 C2 C 0.491461770 1.059840010 0.901001620 C3 C 0.451652060 1.081787060 0.872990000 C4 C 0.490603440 1.039752120 0.867319850 C5 C 0.570650790 0.974190950 0.889193100 C6 C 0.611101600 0.951761640 0.917437090 C7 C 0.567455400 0.997965950 0.922320730 C8 C 0.360076490 1.171520430 0.871741940 C9 C 0.371202780 1.150182060 0.855073790 C10 C 0.310755980 1.192658060 0.827267740 C11 C 0.236768480 1.258074710 0.814838020 C12 C 0.225137650 1.279895970 0.831483490 C13 C 0.290666000 1.233242570 0.860680070 C14 C 0.416591880 0.990370970 0.911270800 C15 C 0.442372000 1.038466840 0.936170920 C16 C 0.430899020 0.943738310 0.947934820 C17 C 0.393373350 0.797387540 0.935491030 C18 C 0.367265180 0.748212030 0.910427840 C19 C 0.380741220 0.852236920 0.898853650 C20 C 0.475386160 1.240159130 0.924431050 C21 C 0.478376570 1.191418560 0.944230060 C22 C 0.511392870 1.285670500 0.965952780 C23 C 0.542824130 1.432166970 0.968944870 C24 C 0.540021040 1.481998670 0.949098510 C25 C 0.504610310 1.378461170 0.926580920 C26 C 0.570641650 1.624099250 0.952190560 C27 C 0.606109100 1.728678640 0.974461500 C28 C 0.576918750 1.532137360 0.990528730 C29 C 0.330978120 0.606246790 0.898542350 C30 C 0.317067870 0.501177740 0.909760000 C31 C 0.380250340 0.696952360 0.946505140 C32 C 0.688627820 0.888150640 0.938467360 C33 C 0.733015010 0.841468820 0.934008220 C34 C 0.612894840 0.929571520 0.884636800 C35 C 0.153248610 1.343368300 0.819239650 C36 C 0.087365550 1.390479380 0.790223400 C37 C 0.173595050 1.303103700 0.786805500 H1 H 0.462033180 1.055029110 0.846457100 H2 H 0.596668300 0.982112430 0.943255660 H3 H 0.317601170 1.177845020 0.814291930 H4 H 0.283076940 1.248638860 0.873419510 H5 H 0.449719370 0.977153200 0.966635430 H6 H 0.361672020 0.817504750 0.880167820 H7 H 0.514365250 1.251762430 0.981105830 H8 H 0.501991800 1.413694150 0.911577870 H9 H 0.397758580 0.724166910 0.965118360 H10 H 0.311318830 0.568548820 0.879886770 H11 H 0.568854490 1.662292000 0.937535790 H12 H 0.581512220 1.504421040 1.006250990 H13 H 0.630907460 1.741749010 1.008712130 H14 H 0.335433690 0.487131030 0.942570790 H15 H 0.058701910 1.396979580 0.755115580 H16 H 0.177020160 1.291049670 0.772861630 H17 H 0.143973850 1.360103220 0.831441240 H18 H 0.718630270 0.835835200 0.902079980 H19 H 0.587432310 0.942080720 0.864259720 H20 H 0.719280910 0.870967150 0.959560690 N1 N 0.344802180 0.559973990 0.934360460 N2 N 0.606031050 1.669261140 0.992836050 N3 N 0.688137820 0.868187560 0.905606090 N4 N 0.104662160 1.364343050 0.775667410 O1 O 0.634872690 1.856062540 0.979261330 O2 O 0.285853450 0.373841900 0.901133740 O3 O 0.801232070 0.784466940 0.950840460 O4 O 0.021606070 1.447403700 0.777218990 #END data_SH1_01514 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.0136 _cell_length_b 13.2001 _cell_length_c 27.6032 _cell_angle_alpha 90.0 _cell_angle_beta 104.6718 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001165250 0.210087000 0.588846330 C2 C -0.038426530 0.201229140 0.534104720 C3 C -0.057121430 0.097104260 0.522083600 C4 C -0.092852860 0.072132020 0.475021110 C5 C -0.111523770 0.149383520 0.437922800 C6 C -0.092886960 0.254345990 0.449749900 C7 C -0.055254010 0.276689950 0.499873950 C8 C 0.003081800 0.099907710 0.606796690 C9 C -0.031708380 0.035062630 0.566596110 C10 C -0.036042230 -0.066563790 0.574532180 C11 C -0.006059860 -0.108100360 0.622667080 C12 C 0.029036650 -0.043300340 0.663305940 C13 C 0.032192970 0.063238780 0.653015130 C14 C 0.069680450 0.256265990 0.594747120 C15 C 0.077143740 0.345956630 0.625680400 C16 C 0.134758540 0.399171510 0.635781750 C17 C 0.187366980 0.365640320 0.615630740 C18 C 0.180211870 0.275433600 0.584469470 C19 C 0.118533620 0.222076560 0.574940570 C20 C -0.029687470 0.282961640 0.619728430 C21 C 0.016296470 0.362305620 0.640975870 C22 C -0.001269990 0.435725100 0.669975070 C23 C -0.065172200 0.433514660 0.679102420 C24 C -0.111713190 0.353891310 0.657842990 C25 C -0.090805680 0.278325580 0.627566690 C26 C -0.173481560 0.352463040 0.666910600 C27 C -0.195168230 0.426999210 0.696934010 C28 C -0.085552880 0.505878980 0.708146610 C29 C 0.231469730 0.243608910 0.565143210 C30 C 0.293198640 0.295713520 0.574210530 C31 C 0.246733420 0.416549820 0.624649290 C32 C -0.111216340 0.328574730 0.413542390 C33 C -0.148657210 0.307797850 0.363468100 C34 C -0.147667940 0.128411350 0.389711070 C35 C 0.057892490 -0.084298890 0.709782050 C36 C 0.055273110 -0.190116780 0.720729320 C37 C -0.008910090 -0.210369290 0.632788550 H1 H -0.107509880 -0.005508450 0.465042680 H2 H -0.040919610 0.354553080 0.509373310 H3 H -0.061891960 -0.116894000 0.544961790 H4 H 0.058163600 0.112724480 0.682870360 H5 H 0.141606330 0.466780650 0.658906490 H6 H 0.112303550 0.154643910 0.551777260 H7 H 0.032360010 0.496137160 0.686367170 H8 H -0.124858070 0.218359750 0.611408240 H9 H 0.256339300 0.484401950 0.647439040 H10 H 0.226653150 0.176566120 0.541910660 H11 H -0.208492460 0.293539110 0.651264950 H12 H -0.054103300 0.567870400 0.725436720 H13 H -0.160481270 0.555266560 0.737422360 H14 H 0.338700060 0.421046790 0.612006240 H15 H 0.017418140 -0.322377880 0.685503840 H16 H -0.034011080 -0.264127290 0.604739530 H17 H 0.084128580 -0.036736530 0.740282350 H18 H -0.191024890 0.186546720 0.320342590 H19 H -0.163644470 0.052375740 0.377646550 H20 H -0.097600740 0.406926290 0.421955320 N1 N 0.295384440 0.383284710 0.605210250 N2 N -0.145963620 0.501943500 0.716105520 N3 N -0.164547270 0.202594980 0.355564190 N4 N 0.019742100 -0.247372390 0.678425080 O1 O -0.248130910 0.433384900 0.707428850 O2 O 0.341576570 0.274856510 0.559238310 O3 O -0.167520520 0.366697710 0.328635540 O4 O 0.078725280 -0.234539020 0.760030790 #END data_SH1_01515 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.4807 _cell_length_b 27.7386 _cell_length_c 21.9536 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236858510 0.921345810 0.641040580 C2 C 0.223719760 0.888859780 0.696903990 C3 C 0.247010810 0.914769710 0.751891250 C4 C 0.240168460 0.892453010 0.807172950 C5 C 0.209951980 0.843511770 0.810219670 C6 C 0.186388070 0.817206130 0.755068100 C7 C 0.194756280 0.842350970 0.697970640 C8 C 0.270139010 0.968568090 0.670000370 C9 C 0.275428950 0.963578740 0.735417820 C10 C 0.303695400 1.001568720 0.770345000 C11 C 0.327880020 1.046085900 0.741847170 C12 C 0.322725870 1.051372750 0.676030690 C13 C 0.292547800 1.010272250 0.641290570 C14 C 0.304810070 0.900664720 0.594256880 C15 C 0.260246140 0.895341950 0.535758810 C16 C 0.308562910 0.877424520 0.487350440 C17 C 0.403084010 0.864047780 0.494943940 C18 C 0.448395040 0.869307130 0.553685060 C19 C 0.394458670 0.888351920 0.603234760 C20 C 0.148747660 0.927281260 0.603005240 C21 C 0.164682640 0.911638500 0.541116160 C22 C 0.094922590 0.913854730 0.499326150 C23 C 0.006458370 0.931670730 0.517178530 C24 C -0.010089100 0.947479390 0.579386240 C25 C 0.065678510 0.944420770 0.621663080 C26 C -0.096028740 0.964668390 0.596201520 C27 C -0.172256060 0.967976450 0.554778580 C28 C -0.066600500 0.934695480 0.476788820 C29 C 0.539967400 0.856246830 0.560546810 C30 C 0.594747320 0.837229150 0.511777940 C31 C 0.455269030 0.845738350 0.447528960 C32 C 0.157206090 0.769816520 0.758527170 C33 C 0.148455000 0.744196470 0.814920770 C34 C 0.201772840 0.819157960 0.864920830 C35 C 0.346298290 1.094645640 0.648890600 C36 C 0.376478910 1.135936500 0.682702990 C37 C 0.356926860 1.085694820 0.774960450 H1 H 0.257250690 0.911117180 0.849140850 H2 H 0.177474960 0.823306310 0.656368140 H3 H 0.308258890 0.998750090 0.819565130 H4 H 0.288283530 1.013547590 0.592151340 H5 H 0.276690060 0.873070610 0.442941890 H6 H 0.427095210 0.892523550 0.647376930 H7 H 0.105113050 0.902327930 0.452560110 H8 H 0.054615030 0.956055050 0.668250570 H9 H 0.427119860 0.840614810 0.402252530 H10 H 0.574344570 0.860020120 0.604071620 H11 H -0.109073380 0.976524270 0.642384740 H12 H -0.060440800 0.923712420 0.429591930 H13 H -0.202219280 0.953682370 0.464950820 H14 H 0.581762980 0.820067000 0.420990930 H15 H 0.400458030 1.155959280 0.771560460 H16 H 0.362807140 1.084965890 0.824161160 H17 H 0.342704860 1.098959970 0.599941800 H18 H 0.167387740 0.755557410 0.906703260 H19 H 0.217855630 0.835956130 0.908205800 H20 H 0.139496400 0.749912010 0.717754950 N1 N 0.544062660 0.833452270 0.455972090 N2 N -0.149092280 0.951597900 0.494836550 N3 N 0.173178170 0.773114160 0.866436490 N4 N 0.379238390 1.127133600 0.746950180 O1 O -0.250613550 0.982436770 0.564398280 O2 O 0.675550470 0.824557500 0.512475100 O3 O 0.123578750 0.702652980 0.823480800 O4 O 0.398917910 1.175682320 0.663828060 #END data_SH1_01516 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1497 _cell_length_b 14.5774 _cell_length_c 23.9258 _cell_angle_alpha 90.0 _cell_angle_beta 118.3182 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768245220 0.592081680 0.790481970 C2 C 0.823491530 0.497114860 0.798045890 C3 C 0.944028880 0.506093260 0.814787600 C4 C 1.009935410 0.429517560 0.823847080 C5 C 0.959038700 0.340855030 0.816673940 C6 C 0.837777590 0.331285470 0.799833530 C7 C 0.772101100 0.414082250 0.790818880 C8 C 0.870101750 0.656239380 0.804689880 C9 C 0.972572060 0.603530280 0.818860130 C10 C 1.073744770 0.647343740 0.832953500 C11 C 1.077499720 0.745249310 0.833585780 C12 C 0.974709540 0.798752850 0.819371420 C13 C 0.870290840 0.749311050 0.804814900 C14 C 0.664513590 0.607620860 0.724701200 C15 C 0.562760390 0.629383040 0.730532390 C16 C 0.460166570 0.645849200 0.677421120 C17 C 0.454227360 0.641428800 0.616322370 C18 C 0.556286210 0.619571850 0.610086700 C19 C 0.662259420 0.602789310 0.667494070 C20 C 0.714870580 0.607329320 0.834497650 C21 C 0.593594500 0.629201250 0.797764450 C22 C 0.529094620 0.645440130 0.827722630 C23 C 0.582183800 0.640651780 0.895353850 C24 C 0.704200200 0.618678820 0.932637570 C25 C 0.768338650 0.602168720 0.898801530 C26 C 0.754761880 0.614205150 0.998114360 C27 C 0.692343290 0.630410620 1.032617950 C28 C 0.521048820 0.656430420 0.928135230 C29 C 0.549594720 0.615473000 0.550689080 C30 C 0.444920830 0.631953280 0.493032360 C31 C 0.352702750 0.657487100 0.561002030 C32 C 0.789335740 0.245095170 0.792997680 C33 C 0.853305060 0.161930620 0.801771940 C34 C 1.021656710 0.261066140 0.825265880 C35 C 0.979287790 0.893543470 0.820119480 C36 C 1.082389860 0.943945150 0.834492610 C37 C 1.177523270 0.793145040 0.847523680 H1 H 1.100663190 0.434403870 0.836445750 H2 H 0.681542920 0.408275490 0.778247460 H3 H 1.151912610 0.609340430 0.843766610 H4 H 0.792778700 0.788069150 0.794091860 H5 H 0.382495430 0.662330140 0.680515140 H6 H 0.739253090 0.586382330 0.663766740 H7 H 0.437852720 0.662000980 0.801224030 H8 H 0.859436980 0.585698670 0.925822770 H9 H 0.272581000 0.674219300 0.561203180 H10 H 0.625047140 0.599269430 0.545524270 H11 H 0.845510060 0.597904440 1.026310020 H12 H 0.429851750 0.673211600 0.904195180 H13 H 0.527767990 0.663100320 1.015401820 H14 H 0.274886680 0.664724810 0.463883340 H15 H 1.252205230 0.919789400 0.858030510 H16 H 1.258046860 0.758856190 0.858661020 H17 H 0.903278070 0.934011880 0.809609140 H18 H 1.018057720 0.120481440 0.824589480 H19 H 1.112429790 0.261766080 0.837866970 H20 H 0.699167680 0.237210310 0.780476450 N1 N 0.349620140 0.652869660 0.504154930 N2 N 0.573211790 0.651451550 0.991782530 N3 N 0.971539550 0.178560190 0.818204340 N4 N 1.178566460 0.885272740 0.847778770 O1 O 0.727566510 0.628374170 1.089926970 O2 O 0.428801530 0.630235560 0.438371930 O3 O 0.819979700 0.082664130 0.797047460 O4 O 1.096603800 1.026951850 0.836559320 #END data_SH1_01517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6679 _cell_length_b 21.2007 _cell_length_c 20.0665 _cell_angle_alpha 90.0 _cell_angle_beta 56.9953 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.619695500 0.261040840 0.845504860 C2 C 0.600924610 0.227771620 0.782986510 C3 C 0.712050240 0.255030690 0.705460600 C4 C 0.715479480 0.232303460 0.640878150 C5 C 0.608833930 0.181602160 0.650497010 C6 C 0.496666980 0.153929280 0.728342360 C7 C 0.497823870 0.179569070 0.794467130 C8 C 0.753393500 0.310204970 0.795401150 C9 C 0.805419970 0.305504550 0.713061370 C10 C 0.924215880 0.345138880 0.657870720 C11 C 0.996361570 0.391076090 0.682045010 C12 C 0.944614920 0.396082590 0.764813320 C13 C 0.819026900 0.353231470 0.820623980 C14 C 0.458425200 0.290085090 0.913403570 C15 C 0.417058710 0.264433300 0.988838400 C16 C 0.277390120 0.283960190 1.057489380 C17 C 0.172958030 0.329743240 1.054181330 C18 C 0.213810760 0.355772830 0.978473080 C19 C 0.362301650 0.333638430 0.907877710 C20 C 0.666031490 0.216084820 0.890225190 C21 C 0.544179960 0.219118600 0.974645390 C22 C 0.561573520 0.182653970 1.025761710 C23 C 0.700521460 0.141660180 0.995279530 C24 C 0.823660170 0.138357860 0.910385540 C25 C 0.799655060 0.177737330 0.859051310 C26 C 0.957753650 0.098490310 0.881485050 C27 C 0.983724630 0.058951270 0.931638300 C28 C 0.724276990 0.103713630 1.044274370 C29 C 0.111830910 0.400093590 0.975932760 C30 C -0.036427920 0.422686360 1.045540700 C31 C 0.030171590 0.351201630 1.121775460 C32 C 0.393885290 0.104845570 0.737005230 C33 C 0.390980460 0.078711030 0.671912620 C34 C 0.607131330 0.156766390 0.587220470 C35 C 1.015292990 0.440734960 0.787593510 C36 C 1.140408740 0.483778320 0.732917630 C37 C 1.117029370 0.432375920 0.628728570 H1 H 0.797805390 0.251957270 0.582015000 H2 H 0.415005480 0.159518800 0.852967540 H3 H 0.965456440 0.342570730 0.595659790 H4 H 0.778884640 0.356275410 0.882605290 H5 H 0.243556900 0.265421450 1.114899250 H6 H 0.394737320 0.352519590 0.850883360 H7 H 0.471787680 0.184061080 1.089417960 H8 H 0.890245420 0.175903930 0.795569440 H9 H -0.009688880 0.334383110 1.180623590 H10 H 0.141117020 0.419767380 0.919893630 H11 H 1.050109680 0.095674540 0.818404240 H12 H 0.638756930 0.103157750 1.108216850 H13 H 0.872543090 0.037950040 1.050290930 H14 H -0.170128200 0.409755130 1.166716550 H15 H 1.271060860 0.505188560 0.613672840 H16 H 1.162920450 0.431980640 0.565965660 H17 H 0.977663900 0.444855080 0.849044060 H18 H 0.505067010 0.091162020 0.551316890 H19 H 0.686552720 0.174494710 0.527187160 H20 H 0.309941520 0.083911650 0.794680680 N1 N -0.065764130 0.394309290 1.116905160 N2 N 0.856134750 0.065586210 1.013968170 N3 N 0.505489310 0.109060850 0.597998590 N4 N 1.182761380 0.475119990 0.653128910 O1 O 1.096556830 0.022176410 0.912972090 O2 O -0.135288520 0.461389600 1.050509920 O3 O 0.306222320 0.035719310 0.672432670 O4 O 1.211165960 0.524840400 0.746094930 #END data_SH1_01518 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.7447 _cell_length_b 8.6273 _cell_length_c 27.4082 _cell_angle_alpha 90.0 _cell_angle_beta 75.2824 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366218500 0.510331690 0.939291150 C2 C 0.396616990 0.383937660 0.906744270 C3 C 0.445753200 0.435633880 0.888179030 C4 C 0.479098250 0.340472930 0.858255830 C5 C 0.465098620 0.190094110 0.845496490 C6 C 0.415710040 0.137270800 0.864044780 C7 C 0.381965410 0.241921030 0.895442470 C8 C 0.403241860 0.639710690 0.937326260 C9 C 0.449810690 0.592248040 0.906908080 C10 C 0.488168710 0.690590400 0.900127480 C11 C 0.481937380 0.840079860 0.923236110 C12 C 0.435173120 0.888645520 0.953901610 C13 C 0.395920280 0.780758960 0.959870260 C14 C 0.322960090 0.561266250 0.920014730 C15 C 0.278808210 0.538735380 0.958664550 C16 C 0.235733230 0.576785780 0.949371720 C17 C 0.234656630 0.638779170 0.901365560 C18 C 0.278950050 0.661786190 0.862284630 C19 C 0.323382490 0.619843360 0.873964540 C20 C 0.342055300 0.456368780 0.993080330 C21 C 0.290500640 0.474497650 1.003404600 C22 C 0.261871100 0.433172480 1.049391300 C23 C 0.283179510 0.372134200 1.087047460 C24 C 0.335040730 0.353561900 1.076927630 C25 C 0.363607650 0.398843290 1.027891920 C26 C 0.355309600 0.294313600 1.113659720 C27 C 0.327470870 0.248611910 1.162667030 C28 C 0.255937970 0.328416110 1.134218560 C29 C 0.277505950 0.721915250 0.815922330 C30 C 0.233642220 0.764313610 0.803603850 C31 C 0.192096450 0.679309370 0.889914300 C32 C 0.402529200 -0.008580000 0.851457830 C33 C 0.435597090 -0.114323330 0.820262310 C34 C 0.497339240 0.089035320 0.815353690 C35 C 0.429529860 1.033670940 0.976116760 C36 C 0.468161900 1.142597340 0.970606210 C37 C 0.519495590 0.944243340 0.917643280 H1 H 0.516231620 0.376549960 0.843827300 H2 H 0.344975290 0.204497770 0.909622280 H3 H 0.523517670 0.657723040 0.877459300 H4 H 0.360782510 0.814979010 0.982607320 H5 H 0.202064380 0.560978060 0.977762780 H6 H 0.356774480 0.636180480 0.845278840 H7 H 0.223056220 0.445639770 1.058089420 H8 H 0.402346680 0.385833030 1.019672170 H9 H 0.157437700 0.666096860 0.916756690 H10 H 0.310265230 0.739506250 0.786577490 H11 H 0.393869500 0.280017440 1.106514320 H12 H 0.217080570 0.338243200 1.144993100 H13 H 0.256713760 0.239567820 1.203369620 H14 H 0.160811680 0.766752780 0.836373670 H15 H 0.540312320 1.159685480 0.935516160 H16 H 0.555523610 0.917755160 0.895465390 H17 H 0.394877420 1.070953910 0.999011980 H18 H 0.507028680 -0.125032870 0.781849200 H19 H 0.534824180 0.118784310 0.799902320 H20 H 0.365865650 -0.049025870 0.865065020 N1 N 0.192151130 0.737393080 0.844436420 N2 N 0.276944240 0.271310290 1.168920400 N3 N 0.483172560 -0.051767240 0.803951110 N4 N 0.512602060 1.084116950 0.939821300 O1 O 0.341305560 0.195281240 1.197822990 O2 O 0.228006700 0.817994240 0.764250210 O3 O 0.428117310 -0.244914790 0.806758000 O4 O 0.467440640 1.272824850 0.988299620 #END data_SH1_01519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.5845 _cell_length_b 14.23 _cell_length_c 22.8502 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714605540 0.877704020 0.084074640 C2 C 0.706913020 0.818459030 0.028521870 C3 C 0.660034230 0.856530810 -0.007383320 C4 C 0.645742140 0.814270250 -0.059166540 C5 C 0.677343010 0.732491180 -0.077491310 C6 C 0.724580180 0.693776910 -0.041583320 C7 C 0.737924350 0.740917260 0.012577440 C8 C 0.667115140 0.953662840 0.076056520 C9 C 0.635667240 0.939324190 0.021721690 C10 C 0.591270350 0.999361280 0.005898920 C11 C 0.576221680 1.076117230 0.043301150 C12 C 0.607679570 1.090987760 0.098054320 C13 C 0.654083230 1.025750730 0.112720590 C14 C 0.707158840 0.820894060 0.140636140 C15 C 0.759923340 0.827775250 0.176132240 C16 C 0.762760520 0.782212880 0.228675390 C17 C 0.713384970 0.727944650 0.248201380 C18 C 0.660130690 0.720703430 0.212711140 C19 C 0.659375700 0.770025030 0.157709860 C20 C 0.777245850 0.917787890 0.091074050 C21 C 0.802840990 0.887103900 0.145782730 C22 C 0.858707810 0.914843240 0.160827130 C23 C 0.891514980 0.974155420 0.122237590 C24 C 0.866041840 1.005318790 0.067103140 C25 C 0.807032160 0.974144580 0.053297320 C26 C 0.898198390 1.062745950 0.030043390 C27 C 0.956971390 1.094479590 0.043028540 C28 C 0.948214720 1.004335510 0.135243460 C29 C 0.612559840 0.667966900 0.232031320 C30 C 0.612492890 0.618395480 0.286625810 C31 C 0.713831190 0.680414060 0.300989530 C32 C 0.754902230 0.614540230 -0.059733990 C33 C 0.742252890 0.566671980 -0.113480200 C34 C 0.664736580 0.686888220 -0.129463780 C35 C 0.592757160 1.165549170 0.133956440 C36 C 0.546716800 1.231187870 0.120100360 C37 C 0.531691100 1.139017120 0.029465430 H1 H 0.610716730 0.841477360 -0.086930490 H2 H 0.773017810 0.713045340 0.039921170 H3 H 0.566974830 0.990130960 -0.034679850 H4 H 0.678023930 1.035733140 0.153383170 H5 H 0.801879210 0.786253990 0.256154130 H6 H 0.620035680 0.765424940 0.130654980 H7 H 0.878935510 0.892770540 0.201664040 H8 H 0.787316350 0.996694340 0.012369280 H9 H 0.751629770 0.681928070 0.330188050 H10 H 0.572714200 0.662125010 0.205953550 H11 H 0.879651480 1.086336930 -0.011095360 H12 H 0.970606830 0.984533100 0.175334270 H13 H 1.019567130 1.081866550 0.107994150 H14 H 0.667457380 0.595292650 0.356993760 H15 H 0.485790270 1.256329250 0.054996280 H16 H 0.505980770 1.133264610 -0.010416430 H17 H 0.615892980 1.177245210 0.174801460 H18 H 0.685651580 0.577121400 -0.183751610 H19 H 0.630277480 0.710867170 -0.158894680 H20 H 0.790135860 0.585159130 -0.033337380 N1 N 0.666743390 0.629885360 0.318266600 N2 N 0.978057540 1.060106740 0.098118090 N3 N 0.695182330 0.610073150 -0.145613280 N4 N 0.518478170 1.210605140 0.065473480 O1 O 0.989358560 1.144889900 0.013887530 O2 O 0.573397410 0.570012490 0.308033110 O3 O 0.765893470 0.496702120 -0.133847700 O4 O 0.529782250 1.299111010 0.148201140 #END data_SH1_01520 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.7531 _cell_length_b 23.9806 _cell_length_c 14.6315 _cell_angle_alpha 90.0 _cell_angle_beta 82.7023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323700910 1.141183610 0.215259700 C2 C 0.263803030 1.131710310 0.202755570 C3 C 0.253898000 1.149084360 0.111803150 C4 C 0.202954580 1.144248610 0.086073310 C5 C 0.159715630 1.121986630 0.149476880 C6 C 0.169380620 1.104411380 0.241133200 C7 C 0.223773000 1.110366310 0.264861030 C8 C 0.346937150 1.165821890 0.121741670 C9 C 0.304804460 1.169968560 0.062193320 C10 C 0.316759620 1.190934380 -0.024832350 C11 C 0.370996430 1.208652930 -0.056419840 C12 C 0.413612430 1.204604720 0.003128970 C13 C 0.398912740 1.182229180 0.094191680 C14 C 0.331182770 1.179360180 0.296807130 C15 C 0.361382400 1.150842680 0.361016400 C16 C 0.372658930 1.177396570 0.438991960 C17 C 0.354460210 1.233336800 0.456521330 C18 C 0.324047730 1.262303910 0.392204100 C19 C 0.313221650 1.232485900 0.311091710 C20 C 0.352870580 1.087830770 0.239742130 C21 C 0.374660940 1.094795270 0.326075350 C22 C 0.402343020 1.052097610 0.360882370 C23 C 0.409559400 1.000717050 0.311522690 C24 C 0.387743280 0.993404520 0.224588580 C25 C 0.358908860 1.039658370 0.190880440 C26 C 0.394955550 0.943469100 0.177343380 C27 C 0.423524130 0.896977590 0.209796670 C28 C 0.437211550 0.956131120 0.343535680 C29 C 0.306614930 1.316480010 0.409834180 C30 C 0.316993980 1.346824700 0.490168290 C31 C 0.364732590 1.262207610 0.534298170 C32 C 0.127217370 1.082912030 0.302011380 C33 C 0.072830030 1.076671570 0.279643170 C34 C 0.107382010 1.116161700 0.127104130 C35 C 0.466008320 1.221878290 -0.028145210 C36 C 0.481406800 1.244251840 -0.118525710 C37 C 0.385374520 1.230187000 -0.143805860 H1 H 0.194453230 1.156997200 0.018165300 H2 H 0.231740400 1.097473430 0.332914940 H3 H 0.285851620 1.194484540 -0.070907510 H4 H 0.430160800 1.178899460 0.139564510 H5 H 0.395267420 1.156899870 0.488310650 H6 H 0.290590990 1.253421390 0.262353850 H7 H 0.419106660 1.056270790 0.425579850 H8 H 0.342361910 1.034964860 0.126154500 H9 H 0.387087430 1.243869490 0.585841290 H10 H 0.283954400 1.338416810 0.362406710 H11 H 0.378880620 0.937592920 0.112583130 H12 H 0.454789930 0.957914290 0.407632530 H13 H 0.463688730 0.875830800 0.319637740 H14 H 0.354827260 1.335638090 0.606186620 H15 H 0.446887210 1.262259020 -0.235819780 H16 H 0.356248330 1.234706070 -0.192699560 H17 H 0.498026570 1.219044240 0.015622730 H18 H 0.029275540 1.090970690 0.171151250 H19 H 0.096536280 1.128178790 0.060395810 H20 H 0.133974970 1.069706160 0.370391880 N1 N 0.347123370 1.314809500 0.549033060 N2 N 0.443383000 0.908273430 0.295670340 N3 N 0.067485390 1.095088520 0.188123980 N4 N 0.436720400 1.246528110 -0.171706040 O1 O 0.432346490 0.851224620 0.174261360 O2 O 0.303709480 1.394419350 0.512813230 O3 O 0.032665370 1.058366220 0.327406390 O4 O 0.526024500 1.260719840 -0.153387340 #END data_SH1_01521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.7011 _cell_length_b 18.7601 _cell_length_c 20.4811 _cell_angle_alpha 90.0 _cell_angle_beta 38.5116 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445514740 1.248825620 0.572280180 C2 C 0.421416280 1.262097840 0.536042870 C3 C 0.379261320 1.320717370 0.593787650 C4 C 0.352278910 1.341585860 0.573800080 C5 C 0.365976700 1.305182860 0.495721980 C6 C 0.408361200 1.246138980 0.437286890 C7 C 0.435568060 1.226236970 0.461301950 C8 C 0.412619040 1.306121520 0.656878720 C9 C 0.373877410 1.347677730 0.667774560 C10 C 0.340245070 1.401858200 0.739198790 C11 C 0.343641950 1.417081260 0.802775490 C12 C 0.382534350 1.375481460 0.792245120 C13 C 0.417036060 1.318979740 0.715866340 C14 C 0.433808600 1.172885500 0.612897010 C15 C 0.489851240 1.138550820 0.553408380 C16 C 0.489740110 1.070261770 0.576705370 C17 C 0.434045160 1.033191140 0.659974590 C18 C 0.377463120 1.067408980 0.720192280 C19 C 0.380021570 1.139399600 0.692526230 C20 C 0.514222070 1.254196940 0.483275850 C21 C 0.539091500 1.188339630 0.474034200 C22 C 0.599821450 1.181566000 0.399255390 C23 C 0.638411350 1.239819850 0.330526960 C24 C 0.613703340 1.306265710 0.339365820 C25 C 0.549431400 1.310693970 0.419445410 C26 C 0.651477970 1.362352600 0.272397700 C27 C 0.715537570 1.358940890 0.192237080 C28 C 0.700181690 1.235900330 0.253444650 C29 C 0.323774140 1.031031810 0.800685310 C30 C 0.320331830 0.959378670 0.829352720 C31 C 0.431284740 0.964039690 0.686941510 C32 C 0.421304940 1.211240490 0.361842750 C33 C 0.394680640 1.230277570 0.336862020 C34 C 0.339994080 1.324040620 0.472291620 C35 C 0.385494840 1.390671830 0.854198870 C36 C 0.351502970 1.446677460 0.930618890 C37 C 0.310612030 1.471274510 0.876287500 H1 H 0.320458240 1.385451280 0.616080730 H2 H 0.467288950 1.182328660 0.418505090 H3 H 0.310799030 1.433861870 0.748904270 H4 H 0.446285130 1.287390820 0.706924360 H5 H 0.531216340 1.043277840 0.533208790 H6 H 0.338272980 1.165770110 0.736570160 H7 H 0.619623730 1.132667630 0.390696500 H8 H 0.530202490 1.359839190 0.427202030 H9 H 0.471199870 0.934498710 0.646299820 H10 H 0.281410740 1.056013450 0.845991940 H11 H 0.633549220 1.412036830 0.278311940 H12 H 0.722416980 1.188477860 0.241291440 H13 H 0.780603950 1.288193440 0.133616510 H14 H 0.376654240 0.879806600 0.784860420 H15 H 0.290332450 1.524207630 0.988690190 H16 H 0.280506210 1.504905580 0.889371250 H17 H 0.414297700 1.360034150 0.846984870 H18 H 0.334466430 1.303025380 0.381800360 H19 H 0.307956270 1.367353600 0.511941390 H20 H 0.452786210 1.167231830 0.317901740 N1 N 0.378254330 0.930453740 0.765650180 N2 N 0.735406510 1.291535500 0.189864930 N3 N 0.353710050 1.288851600 0.398451390 N4 N 0.314693780 1.484416860 0.935028160 O1 O 0.753077280 1.404687920 0.129070640 O2 O 0.275862210 0.922212390 0.898393430 O3 O 0.402622490 1.203529050 0.272320790 O4 O 0.350485230 1.464835230 0.989285750 #END data_SH1_01522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 38.6954 _cell_length_b 8.9513 _cell_length_c 12.1866 _cell_angle_alpha 90.0 _cell_angle_beta 106.0027 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363985820 0.704187470 0.353282390 C2 C 0.383877120 0.825011460 0.436091160 C3 C 0.389921300 0.775536160 0.552716510 C4 C 0.407304100 0.866502740 0.640628330 C5 C 0.419412180 1.010321840 0.616534190 C6 C 0.413425800 1.060870160 0.499366440 C7 C 0.394985600 0.960818650 0.409835920 C8 C 0.359317190 0.580449930 0.435073580 C9 C 0.374884610 0.625779200 0.552093580 C10 C 0.373689770 0.531710590 0.639234050 C11 C 0.357010140 0.388775310 0.613941460 C12 C 0.341284980 0.342392760 0.496369860 C13 C 0.343244560 0.445600700 0.407688030 C14 C 0.328295080 0.758522460 0.273268680 C15 C 0.328386880 0.740166550 0.155559840 C16 C 0.299050240 0.781751290 0.069766210 C17 C 0.268402740 0.843248320 0.097144650 C18 C 0.268116480 0.862044110 0.215420860 C19 C 0.299691720 0.816510440 0.302623830 C20 C 0.384461260 0.652793030 0.268695490 C21 C 0.362779890 0.675429820 0.152759260 C22 C 0.375938490 0.637032730 0.063502300 C23 C 0.411147210 0.574608170 0.085513630 C24 C 0.433123320 0.551497660 0.201975040 C25 C 0.418017820 0.593781560 0.292983410 C26 C 0.467189410 0.490977390 0.222348080 C27 C 0.482676930 0.448234730 0.132904480 C28 C 0.425810960 0.533775500 -0.001526150 C29 C 0.238295650 0.921706680 0.241002700 C30 C 0.206633390 0.967664710 0.155402730 C31 C 0.237990140 0.887184660 0.013779310 C32 C 0.425258180 1.200371420 0.476972460 C33 C 0.443652790 1.301474770 0.564924100 C34 C 0.437139130 1.106943720 0.702147610 C35 C 0.325198020 0.203715410 0.472812290 C36 C 0.322988730 0.099517150 0.559907690 C37 C 0.355037230 0.289142470 0.698735480 H1 H 0.412176620 0.831974250 0.728966470 H2 H 0.390285270 0.996624690 0.321935830 H3 H 0.385184690 0.563094820 0.727847020 H4 H 0.331659600 0.412926450 0.319501260 H5 H 0.298444110 0.769129090 -0.019326330 H6 H 0.299964630 0.829707480 0.391309910 H7 H 0.360194070 0.652904780 -0.024356350 H8 H 0.434016860 0.577341740 0.380385570 H9 H 0.235871470 0.877197710 -0.076459600 H10 H 0.237806070 0.936157700 0.328751940 H11 H 0.483766860 0.473316860 0.308705350 H12 H 0.411345560 0.547057990 -0.090758480 H13 H 0.469537580 0.445741530 -0.042611000 H14 H 0.187380970 0.976587250 -0.019615600 H15 H 0.337859760 0.083126200 0.735120040 H16 H 0.366035230 0.314440350 0.788582880 H17 H 0.313413370 0.168107540 0.385604430 H18 H 0.461193800 1.311660390 0.740249150 H19 H 0.442738270 1.078464020 0.791770480 H20 H 0.420940660 1.239070590 0.390075000 N1 N 0.209542090 0.944693320 0.041999500 N2 N 0.459008940 0.475316350 0.021668480 N3 N 0.448230740 1.241613390 0.677002650 N4 N 0.339188010 0.155390850 0.672468180 O1 O 0.512244220 0.394168250 0.140578540 O2 O 0.178919100 1.021387140 0.167745970 O3 O 0.455244120 1.426369600 0.555435390 O4 O 0.309542170 -0.025003930 0.549380130 #END data_SH1_01523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2265 _cell_length_b 18.9959 _cell_length_c 13.9276 _cell_angle_alpha 90.0 _cell_angle_beta 99.4287 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750805860 0.247338130 0.694916650 C2 C 0.753395070 0.315481430 0.636305320 C3 C 0.843666150 0.356040630 0.673797390 C4 C 0.861124660 0.418973560 0.631968460 C5 C 0.789779710 0.444301930 0.551225180 C6 C 0.698757620 0.403766040 0.513094140 C7 C 0.683903230 0.337803160 0.559733350 C8 C 0.849230200 0.253320090 0.769875350 C9 C 0.902352840 0.317975150 0.755582550 C10 C 0.992322920 0.333874110 0.814801350 C11 C 1.033351780 0.286309870 0.890647110 C12 C 0.980309590 0.221138390 0.905467050 C13 C 0.885796500 0.206846010 0.841125580 C14 C 0.653850000 0.239850540 0.741246060 C15 C 0.600136420 0.175793620 0.708466330 C16 C 0.511269580 0.158762240 0.740996030 C17 C 0.471989080 0.204545640 0.807394450 C18 C 0.525638850 0.269103670 0.840707800 C19 C 0.618927290 0.284648290 0.804267530 C20 C 0.746740970 0.180704830 0.632213350 C21 C 0.657014660 0.139577810 0.641698970 C22 C 0.638421130 0.077799100 0.591729820 C23 C 0.708031780 0.054244760 0.530268580 C24 C 0.798498650 0.095358750 0.520364020 C25 C 0.814612740 0.160046030 0.574561040 C26 C 0.865417360 0.072073020 0.460635100 C27 C 0.850658860 0.007854790 0.406134400 C28 C 0.692981100 -0.007836690 0.478014760 C29 C 0.486939430 0.313073510 0.905025790 C30 C 0.394230790 0.298491910 0.942072840 C31 C 0.382430770 0.189908720 0.842671760 C32 C 0.630143870 0.428780150 0.434873050 C33 C 0.643623910 0.494291210 0.387522360 C34 C 0.803609370 0.507618520 0.506111660 C35 C 1.020714390 0.175435990 0.979133300 C36 C 1.114654630 0.188757510 1.043876540 C37 C 1.124092490 0.299738040 0.952697310 H1 H 0.928338190 0.450438810 0.658757520 H2 H 0.616454080 0.306858040 0.532277670 H3 H 1.033710430 0.382091540 0.805583750 H4 H 0.845175400 0.158497480 0.851089280 H5 H 0.469468080 0.110962160 0.717479380 H6 H 0.659972350 0.332567980 0.828306610 H7 H 0.571584950 0.045940220 0.597601620 H8 H 0.881680620 0.191393680 0.568080580 H9 H 0.337554290 0.143006810 0.821744430 H10 H 0.526279140 0.361245250 0.930276430 H11 H 0.932974660 0.102276020 0.452748820 H12 H 0.627672480 -0.041728080 0.481047780 H13 H 0.748089940 -0.074251650 0.382714060 H14 H 0.281594950 0.222795230 0.930546700 H15 H 1.227419170 0.264310880 1.068550320 H16 H 1.168625770 0.346983430 0.946927800 H17 H 0.981845390 0.126791890 0.990784370 H18 H 0.745975960 0.576600240 0.397679110 H19 H 0.869217180 0.541193860 0.529708850 H20 H 0.562161120 0.399021400 0.405928770 N1 N 0.347257760 0.233929020 0.905084950 N2 N 0.759722050 -0.028712780 0.420732450 N3 N 0.735233570 0.530161730 0.430280060 N4 N 1.160910930 0.254045740 1.023427570 O1 O 0.904156280 -0.017792250 0.351518910 O2 O 0.353014350 0.333155740 0.998668990 O3 O 0.588603490 0.521488030 0.318431910 O4 O 1.157378740 0.152554280 1.110983390 #END data_SH1_01524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0236 _cell_length_b 20.4201 _cell_length_c 24.0692 _cell_angle_alpha 90.0 _cell_angle_beta 58.469 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.821664940 0.687534110 0.334047480 C2 C 0.786441000 0.713952260 0.282375910 C3 C 0.923181620 0.694008370 0.218045940 C4 C 0.917446720 0.712351290 0.164623910 C5 C 0.775873180 0.751240760 0.172778540 C6 C 0.637775660 0.771495090 0.237375370 C7 C 0.649888870 0.750882300 0.292066020 C8 C 0.993111000 0.650380100 0.292354390 C9 C 1.049726660 0.655077370 0.224156230 C10 C 1.200340590 0.625316990 0.178284910 C11 C 1.301052290 0.589656530 0.198142940 C12 C 1.244883450 0.584719020 0.266694820 C13 C 1.085278150 0.616955240 0.313090010 C14 C 0.832712030 0.741446850 0.376105110 C15 C 0.705268820 0.730263880 0.444159450 C16 C 0.692702780 0.772708890 0.490304500 C17 C 0.806018170 0.828001770 0.470875360 C18 C 0.934611040 0.839568370 0.402470690 C19 C 0.942576040 0.793409850 0.355773390 C20 C 0.674355160 0.644359410 0.385354020 C21 C 0.608296850 0.670815180 0.449822800 C22 C 0.475908260 0.639808580 0.502966890 C23 C 0.403517040 0.581281630 0.494383070 C24 C 0.469339590 0.554366460 0.429645510 C25 C 0.608950290 0.588878830 0.375261060 C26 C 0.398289000 0.497660050 0.421873490 C27 C 0.259318990 0.462641860 0.475397730 C28 C 0.269395410 0.547905640 0.546420940 C29 C 1.043732480 0.893266260 0.384177800 C30 C 1.037730490 0.939729770 0.429937640 C31 C 0.799032100 0.872513000 0.515491690 C32 C 0.501261710 0.809162200 0.244730290 C33 C 0.486980330 0.830146430 0.190895780 C34 C 0.763490420 0.771199650 0.120444210 C35 C 1.343380690 0.550057940 0.285403980 C36 C 1.502541150 0.517661380 0.239947740 C37 C 1.454481530 0.558590890 0.153818040 H1 H 1.018522680 0.698011920 0.115783740 H2 H 0.548073670 0.765524330 0.340608430 H3 H 1.245705230 0.628107910 0.126755190 H4 H 1.041358530 0.613804030 0.364427240 H5 H 0.598084030 0.765410200 0.541734290 H6 H 1.037658710 0.801249220 0.304538770 H7 H 0.423973700 0.658676640 0.551903220 H8 H 0.659706340 0.569522130 0.326619440 H9 H 0.707313750 0.867704140 0.567406950 H10 H 1.139898610 0.902320240 0.333396200 H11 H 0.446325340 0.477218190 0.373902950 H12 H 0.212476050 0.564449080 0.596301180 H13 H 0.105526650 0.468833820 0.575309870 H14 H 0.901217280 0.956455200 0.528847380 H15 H 1.658835000 0.502779300 0.141074190 H16 H 1.506029380 0.559727970 0.101821070 H17 H 1.302740080 0.546082520 0.336298080 H18 H 0.620813910 0.822171760 0.090936690 H19 H 0.860476570 0.758355760 0.070641940 H20 H 0.397810540 0.824497360 0.292592060 N1 N 0.907252140 0.924097470 0.495834870 N2 N 0.203764010 0.492958200 0.536915680 N3 N 0.628833750 0.807774440 0.129547200 N4 N 1.546596220 0.525375300 0.173876730 O1 O 0.186832900 0.412489500 0.474437340 O2 O 1.126771480 0.988578450 0.419543420 O3 O 0.373332240 0.863226890 0.191483360 O4 O 1.599629330 0.485897800 0.250712840 #END data_SH1_01525 loop_ _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 18.4424 _cell_length_b 9.7104 _cell_length_c 18.3823 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125424290 0.248922500 0.801775880 C2 C 0.149260520 0.349126220 0.741880160 C3 C 0.139819990 0.489743260 0.765764740 C4 C 0.157814140 0.596035670 0.720561340 C5 C 0.185912010 0.567292670 0.649789590 C6 C 0.195564850 0.426023740 0.625378430 C7 C 0.175796460 0.317757420 0.675065590 C8 C 0.101365170 0.347333900 0.862405860 C9 C 0.110496660 0.488646180 0.839568350 C10 C 0.092262680 0.593581120 0.885554410 C11 C 0.064222880 0.562731060 0.956101410 C12 C 0.054883150 0.420750700 0.979460370 C13 C 0.074894830 0.313976520 0.928977220 C14 C 0.065474800 0.149682050 0.777376980 C15 C 0.088937430 0.008692150 0.786134850 C16 C 0.043619020 -0.096867500 0.767548270 C17 C -0.026852790 -0.066987460 0.739513590 C18 C -0.050840200 0.074663640 0.730554220 C19 C -0.001048410 0.182124310 0.750929200 C20 C 0.185611830 0.149547530 0.825426940 C21 C 0.162502540 0.008609490 0.815555010 C22 C 0.208080050 -0.097055920 0.833316670 C23 C 0.278472110 -0.067339820 0.861598010 C24 C 0.302103330 0.074255380 0.871683400 C25 C 0.252046950 0.181833640 0.852150480 C26 C 0.370393330 0.101900200 0.899104750 C27 C 0.420951180 -0.003767420 0.918840070 C28 C 0.326806090 -0.170206370 0.880457100 C29 C -0.119201810 0.102470320 0.703359700 C30 C -0.169495380 -0.003078570 0.682785760 C31 C -0.074934820 -0.169740500 0.719851150 C32 C 0.222812310 0.399322020 0.556727530 C33 C 0.242779180 0.505685360 0.506528860 C34 C 0.204998430 0.670824260 0.601809310 C35 C 0.027687590 0.392004340 1.047901450 C36 C 0.007476310 0.496861780 1.098879450 C37 C 0.044893670 0.664821680 1.004839570 H1 H 0.151239540 0.702553120 0.737200650 H2 H 0.182628670 0.211771760 0.657794640 H3 H 0.098603100 0.700582600 0.869710180 H4 H 0.068300270 0.207486270 0.945455430 H5 H 0.059943270 -0.203645540 0.773599240 H6 H -0.017999900 0.288383680 0.744618050 H7 H 0.192023940 -0.203796160 0.826418190 H8 H 0.268734110 0.288051390 0.859309220 H9 H -0.061594660 -0.278035520 0.724709500 H10 H -0.137586380 0.207535110 0.696483060 H11 H 0.388514590 0.206921240 0.906821060 H12 H 0.313736480 -0.278470480 0.874739510 H13 H 0.427751900 -0.215260630 0.920595280 H14 H -0.175768860 -0.214557320 0.679355930 H15 H 0.004628720 0.708251390 1.106210440 H16 H 0.050035450 0.773298330 0.991989750 H17 H 0.020523720 0.286688680 1.065821100 H18 H 0.245138190 0.717272380 0.500762230 H19 H 0.199612090 0.778905990 0.615462250 H20 H 0.230210890 0.294552800 0.538026620 N1 N -0.140903810 -0.138642870 0.693625610 N2 N 0.392695420 -0.139264280 0.906931970 N3 N 0.231297750 0.640791960 0.535551070 N4 N 0.018657850 0.632816910 1.070864750 O1 O 0.482201020 0.008237780 0.943374460 O2 O -0.230768810 0.009070260 0.658335550 O3 O 0.267201210 0.494522980 0.445020860 O4 O -0.016927470 0.483871020 1.160288940 #END data_SH1_01526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.041 _cell_length_b 12.4768 _cell_length_c 16.0078 _cell_angle_alpha 90.0 _cell_angle_beta 62.8832 _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 0.295689760 0.778389630 0.104903920 C2 C 0.371115410 0.815755960 0.108219530 C3 C 0.371313880 0.931070770 0.116374230 C4 C 0.433380500 0.981388590 0.120478850 C5 C 0.497833560 0.919438160 0.116657700 C6 C 0.498040790 0.803345480 0.108455600 C7 C 0.431253520 0.754213730 0.104402550 C8 C 0.252846240 0.884675900 0.112033150 C9 C 0.298891440 0.973272400 0.118715780 C10 C 0.271474480 1.075730950 0.125716820 C11 C 0.197251060 1.094580100 0.126391380 C12 C 0.150583570 1.005805840 0.119689670 C13 C 0.182094950 0.899403940 0.112435950 C14 C 0.311788580 0.714216700 0.016256550 C15 C 0.276143210 0.609271010 0.041190470 C16 C 0.283337850 0.538668660 -0.027483500 C17 C 0.326172630 0.569216830 -0.123735800 C18 C 0.362203080 0.674709730 -0.149359970 C19 C 0.352917230 0.746116030 -0.074374000 C20 C 0.247020770 0.698898800 0.183117570 C21 C 0.236486020 0.599889660 0.143365230 C22 C 0.194683170 0.517691930 0.200935200 C23 C 0.161599450 0.530264020 0.300319580 C24 C 0.171958280 0.629683160 0.340833470 C25 C 0.216475020 0.713837190 0.277152140 C26 C 0.139679870 0.641018880 0.437180570 C27 C 0.095211410 0.558180170 0.501658810 C28 C 0.118785640 0.449733360 0.361861380 C29 C 0.403556840 0.703493400 -0.242791120 C30 C 0.413431950 0.633530310 -0.318373650 C31 C 0.335297000 0.501002360 -0.196087400 C32 C 0.560761310 0.744105160 0.104800440 C33 C 0.627730680 0.791567950 0.108732180 C34 C 0.562156570 0.966150600 0.120515260 C35 C 0.078773270 1.024943170 0.120414220 C36 C 0.046456450 1.130251890 0.127580690 C37 C 0.166663580 1.196590990 0.133331710 H1 H 0.434953390 1.067893250 0.126607860 H2 H 0.430387220 0.667722580 0.098288580 H3 H 0.304922070 1.143659320 0.130825740 H4 H 0.148112850 0.832214270 0.107371560 H5 H 0.257124680 0.459369900 -0.010608970 H6 H 0.379391030 0.825115910 -0.092151420 H7 H 0.185925610 0.442523520 0.172836680 H8 H 0.224796780 0.788552430 0.306103940 H9 H 0.310436700 0.420987970 -0.183436240 H10 H 0.430594710 0.781816830 -0.262617370 H11 H 0.147044520 0.714681980 0.468053960 H12 H 0.108176990 0.373081260 0.337824860 H13 H 0.057070040 0.404341240 0.499608770 H14 H 0.382293680 0.481378520 -0.338560510 H15 H 0.074724630 1.286961730 0.138900520 H16 H 0.197428790 1.267330390 0.138604160 H17 H 0.043576850 0.959439280 0.115461870 H18 H 0.668851490 0.940789560 0.119639800 H19 H 0.566914630 1.052043280 0.126630680 H20 H 0.561498870 0.657658900 0.098701230 N1 N 0.375900850 0.531861940 -0.286017830 N2 N 0.088339900 0.463757600 0.455052560 N3 N 0.621976290 0.905901190 0.116767430 N4 N 0.096671480 1.211970960 0.133807960 O1 O 0.064177490 0.559095490 0.587377240 O2 O 0.448433060 0.650081470 -0.402820260 O3 O 0.686064270 0.747692050 0.106132980 O4 O -0.015828770 1.156657030 0.128894560 #END data_SH1_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 12.7116 _cell_length_b 22.1622 _cell_length_c 14.4057 _cell_angle_alpha 90.0 _cell_angle_beta 93.6373 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801261750 0.127582730 0.168436230 C2 C 0.841660590 0.063288980 0.153794500 C3 C 0.952277090 0.064368090 0.136165020 C4 C 1.004288170 0.011676540 0.121122070 C5 C 0.948757510 -0.044274730 0.122928540 C6 C 0.837420930 -0.045711760 0.140632330 C7 C 0.786265850 0.011038140 0.156062480 C8 C 0.900616010 0.165485550 0.157282560 C9 C 0.988379390 0.126945970 0.138306970 C10 C 1.084996400 0.151572980 0.125914130 C11 C 1.098591330 0.215442660 0.131834990 C12 C 1.010619480 0.254514460 0.150910600 C13 C 0.910463710 0.226336580 0.163410900 C14 C 0.708994520 0.145065960 0.099953340 C15 C 0.618469390 0.162100570 0.149815680 C16 C 0.527210240 0.179366160 0.101958730 C17 C 0.521942090 0.180462550 0.002665680 C18 C 0.612739890 0.163381610 -0.047989710 C19 C 0.707003410 0.145536630 0.005679290 C20 C 0.753770360 0.136475510 0.262725510 C21 C 0.645885760 0.156838260 0.249486770 C22 C 0.588497700 0.167600280 0.324780950 C23 C 0.635712720 0.158608180 0.416331800 C24 C 0.744256070 0.138122060 0.430194260 C25 C 0.801324880 0.127435260 0.348592780 C26 C 0.789221730 0.129548470 0.519158020 C27 C 0.733682010 0.139941020 0.601190640 C28 C 0.581315440 0.168788820 0.494992910 C29 C 0.606802780 0.164605830 -0.144155540 C30 C 0.513694400 0.182228220 -0.198752730 C31 C 0.431636740 0.197565600 -0.049286790 C32 C 0.784381140 -0.100143690 0.142221120 C33 C 0.833944570 -0.157066010 0.127019730 C34 C 0.997442230 -0.098936130 0.108157540 C35 C 1.024639680 0.316314270 0.156508880 C36 C 1.123697200 0.345172230 0.144268380 C37 C 1.194587070 0.242784700 0.119885480 H1 H 1.087354020 0.011264960 0.107727430 H2 H 0.703258590 0.010840810 0.169378380 H3 H 1.152174530 0.123615420 0.111586800 H4 H 0.843960730 0.254761750 0.177686160 H5 H 0.458109620 0.192368120 0.137762210 H6 H 0.775500590 0.132643520 -0.030910860 H7 H 0.507330560 0.182918380 0.316713150 H8 H 0.882365440 0.112148480 0.357587440 H9 H 0.360357550 0.210988160 -0.017327760 H10 H 0.673930720 0.151983160 -0.182527640 H11 H 0.869949200 0.114310240 0.530243740 H12 H 0.500186780 0.184090380 0.491163090 H13 H 0.587269590 0.167510720 0.637507350 H14 H 0.362433670 0.210763930 -0.180128550 H15 H 1.275709790 0.322626880 0.116981840 H16 H 1.264295020 0.217162770 0.105436580 H17 H 0.959681610 0.345797910 0.170673960 H18 H 0.979552540 -0.190718150 0.099355840 H19 H 1.080114070 -0.102086990 0.094480070 H20 H 0.701512850 -0.101715250 0.155337640 N1 N 0.428909360 0.198179680 -0.142634430 N2 N 0.627705940 0.159948870 0.580281170 N3 N 0.943260970 -0.150892480 0.110248240 N4 N 1.205113710 0.302983760 0.125843000 O1 O 0.765003530 0.133946810 0.682621140 O2 O 0.499366250 0.185008130 -0.283318690 O3 O 0.795379780 -0.207571830 0.126790530 O4 O 1.145260440 0.398884020 0.147619740 #END data_SH1_01528 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.2665 _cell_length_b 19.5689 _cell_length_c 14.3395 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318118630 0.991231980 0.034146290 C2 C 0.336292390 0.929855320 -0.024152500 C3 C 0.294860950 0.879081410 -0.028823020 C4 C 0.302771110 0.819978570 -0.077555300 C5 C 0.352100470 0.808770030 -0.123673700 C6 C 0.393981760 0.859644000 -0.119282800 C7 C 0.383664510 0.921040310 -0.067050900 C8 C 0.261890210 0.970081960 0.062265150 C9 C 0.249300720 0.903715310 0.024088070 C10 C 0.200918360 0.875050970 0.040727820 C11 C 0.163010120 0.911016760 0.095911340 C12 C 0.175402750 0.977832410 0.134565360 C13 C 0.226922330 1.005787780 0.115006590 C14 C 0.354188570 1.005936290 0.117797550 C15 C 0.374613360 1.074793720 0.112604270 C16 C 0.407751270 1.098576840 0.180515980 C17 C 0.422003840 1.055063130 0.256403890 C18 C 0.401597540 0.985701980 0.262096280 C19 C 0.366830430 0.963101880 0.188783890 C20 C 0.320111530 1.059052650 -0.019346760 C21 C 0.353748400 1.107318010 0.028624250 C22 C 0.361108380 1.171287920 -0.007228550 C23 C 0.335420940 1.190046790 -0.092150420 C24 C 0.301508520 1.141740070 -0.140817590 C25 C 0.295045120 1.075003420 -0.100141450 C26 C 0.276822040 1.160425510 -0.223024450 C27 C 0.282780260 1.226588060 -0.264567280 C28 C 0.341471830 1.254065330 -0.131582990 C29 C 0.415646000 0.943982820 0.335893670 C30 C 0.450192560 0.965565200 0.409484630 C31 C 0.455376310 1.076468620 0.327044870 C32 C 0.441609740 0.848277290 -0.164190710 C33 C 0.452604570 0.787505320 -0.216488920 C34 C 0.362255620 0.749905350 -0.173951210 C35 C 0.138401980 1.012233510 0.187910350 C36 C 0.086938450 0.985238360 0.208121940 C37 C 0.113459560 0.884439040 0.114958510 H1 H 0.272288040 0.781041040 -0.082130780 H2 H 0.414438420 0.959551050 -0.063016980 H3 H 0.190487420 0.825273060 0.012853340 H4 H 0.236863410 1.055559680 0.143258090 H5 H 0.423632480 1.150085790 0.178231900 H6 H 0.351231350 0.911528040 0.191861970 H7 H 0.386173160 1.208480460 0.027451760 H8 H 0.269895140 1.038310780 -0.135459930 H9 H 0.472391180 1.127292320 0.328401910 H10 H 0.400674980 0.892277290 0.340793860 H11 H 0.251501630 1.124858110 -0.259799420 H12 H 0.365985920 1.293206190 -0.100080620 H13 H 0.321494920 1.317326330 -0.239944000 H14 H 0.492587870 1.050542170 0.449042910 H15 H 0.042374890 0.899547050 0.180691410 H16 H 0.100892740 0.835024780 0.089007460 H17 H 0.147226720 1.061988920 0.217006670 H18 H 0.416125820 0.697441940 -0.253313130 H19 H 0.333328320 0.709337980 -0.180904090 H20 H 0.473040210 0.885812100 -0.161364050 N1 N 0.468115010 1.034439710 0.397605870 N2 N 0.316833990 1.270322090 -0.211554170 N3 N 0.409030230 0.740711340 -0.216638880 N4 N 0.078573790 0.919406850 0.167079520 O1 O 0.263097770 1.248652030 -0.336341040 O2 O 0.465250270 0.933463690 0.477582650 O3 O 0.492861090 0.772004840 -0.258703440 O4 O 0.051315780 1.010768360 0.254015410 #END data_SH1_01529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.9008 _cell_length_b 28.8158 _cell_length_c 14.8342 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.527957970 0.869696900 0.755388310 C2 C 0.576517910 0.833685680 0.715989030 C3 C 0.556788430 0.821601630 0.625241920 C4 C 0.593369960 0.789930770 0.577428370 C5 C 0.651034380 0.768924280 0.617626790 C6 C 0.671196440 0.780917230 0.708930210 C7 C 0.630974890 0.814477010 0.756432080 C8 C 0.478396780 0.876882920 0.677453280 C9 C 0.496708260 0.848054940 0.601642800 C10 C 0.459058850 0.849070150 0.524671230 C11 C 0.401690260 0.878720540 0.519682790 C12 C 0.382954990 0.907831870 0.595716080 C13 C 0.424262630 0.905481260 0.675251880 C14 C 0.494058160 0.853635630 0.842839070 C15 C 0.508139710 0.885896130 0.914967240 C16 C 0.482655700 0.878161960 0.999140140 C17 C 0.442141440 0.838116530 1.015273960 C18 C 0.427753520 0.805497020 0.943004090 C19 C 0.455796080 0.815220830 0.855564540 C20 C 0.562877660 0.914581630 0.785273600 C21 C 0.550282350 0.923214670 0.879718880 C22 C 0.576870580 0.961589840 0.920342860 C23 C 0.617061110 0.992994670 0.868993970 C24 C 0.629951500 0.984532300 0.773908770 C25 C 0.600783010 0.943615030 0.734297340 C26 C 0.668952380 1.015165380 0.724798030 C27 C 0.698402800 1.056057830 0.763041810 C28 C 0.645224450 1.032355160 0.906647810 C29 C 0.388454780 0.766823780 0.959349230 C30 C 0.360119500 0.756566150 1.045901880 C31 C 0.415052950 0.828583690 1.099105370 C32 C 0.727123590 0.760364690 0.747230980 C33 C 0.767762260 0.726900100 0.701020280 C34 C 0.689874340 0.736665290 0.572356170 C35 C 0.327301800 0.936426070 0.590177190 C36 C 0.285593380 0.939232940 0.511609540 C37 C 0.361805560 0.881132490 0.443484200 H1 H 0.579607330 0.780259120 0.509165080 H2 H 0.645255660 0.823847800 0.824587430 H3 H 0.471746400 0.827758070 0.466791390 H4 H 0.411056040 0.926943560 0.732622790 H5 H 0.492494420 0.901859650 1.054461150 H6 H 0.445603950 0.791276600 0.800854400 H7 H 0.568159780 0.968861280 0.991177880 H8 H 0.609852520 0.936744000 0.663463990 H9 H 0.423185310 0.850990780 1.156751990 H10 H 0.377440570 0.742331540 0.906027410 H11 H 0.678854250 1.009189320 0.653989120 H12 H 0.638234820 1.041357940 0.976954170 H13 H 0.703273260 1.090038220 0.884874190 H14 H 0.357478200 0.783935190 1.173979290 H15 H 0.279189550 0.910884470 0.384579340 H16 H 0.372045110 0.860668160 0.383753810 H17 H 0.312921680 0.958230820 0.646381190 H18 H 0.772022700 0.693857530 0.578175720 H19 H 0.678540610 0.725701030 0.504151370 H20 H 0.742564320 0.769047220 0.815139610 N1 N 0.377111140 0.790647320 1.112357250 N2 N 0.682835620 1.061294110 0.856739290 N3 N 0.743863240 0.717454030 0.611833360 N4 N 0.308126530 0.909343540 0.440659680 O1 O 0.733442780 1.085378400 0.726559670 O2 O 0.324963050 0.723738720 1.068115970 O3 O 0.817848440 0.706618760 0.727811160 O4 O 0.235626760 0.963012420 0.499094210 #END data_SH1_01530 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 43.3869 _cell_length_b 9.8455 _cell_length_c 17.7525 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397783160 0.249821220 0.002630930 C2 C 0.408815930 0.151351850 -0.058643310 C3 C 0.404926120 0.012535540 -0.034016360 C4 C 0.413340960 -0.092024520 -0.080222960 C5 C 0.425965960 -0.063262850 -0.152770290 C6 C 0.429947450 0.076199370 -0.177939990 C7 C 0.420719840 0.182679640 -0.127146530 C8 C 0.387179900 0.152412530 0.064871160 C9 C 0.391675760 0.013184510 0.041613550 C10 C 0.383718020 -0.090571850 0.088850820 C11 C 0.370968130 -0.060561460 0.161111530 C12 C 0.366377030 0.079322380 0.184903370 C13 C 0.375139310 0.184919140 0.133061850 C14 C 0.422835700 0.349267910 0.028572620 C15 C 0.412740460 0.487704820 0.017600420 C16 C 0.431631860 0.593000620 0.037065840 C17 C 0.461317620 0.565377610 0.068229890 C18 C 0.471633040 0.426302270 0.079440070 C19 C 0.450865750 0.319014490 0.058007950 C20 C 0.372300590 0.346252730 -0.024297830 C21 C 0.381796490 0.485858810 -0.014776600 C22 C 0.362454830 0.588877340 -0.035317810 C23 C 0.332893940 0.557725410 -0.066163280 C24 C 0.323179020 0.417457490 -0.075909890 C25 C 0.344404260 0.312669600 -0.053380290 C26 C 0.294502030 0.388403590 -0.105847120 C27 C 0.273070880 0.491294070 -0.128593510 C28 C 0.312402510 0.657911580 -0.087917540 C29 C 0.500426230 0.400668750 0.109669900 C30 C 0.521409670 0.506084270 0.131326660 C31 C 0.481370910 0.667977580 0.088936880 C32 C 0.442200100 0.102935670 -0.248305540 C33 C 0.451515370 -0.001664810 -0.299622240 C34 C 0.434874470 -0.165083690 -0.201818110 C35 C 0.354009030 0.107270320 0.255003280 C36 C 0.345153220 0.003560970 0.307351560 C37 C 0.362508600 -0.161528900 0.211166570 H1 H 0.410655510 -0.197169370 -0.063056700 H2 H 0.423518220 0.287303590 -0.144964230 H3 H 0.386861870 -0.196003660 0.072723270 H4 H 0.371883840 0.289843120 0.149841410 H5 H 0.424595250 0.697883080 0.029389250 H6 H 0.458167450 0.214660090 0.065953060 H7 H 0.369038480 0.694570940 -0.028743280 H8 H 0.337551280 0.207474630 -0.060227470 H9 H 0.475584830 0.774434250 0.082572190 H10 H 0.508324960 0.297529890 0.118249720 H11 H 0.287047080 0.284351450 -0.113338760 H12 H 0.317729510 0.765029950 -0.082669310 H13 H 0.269879010 0.699701990 -0.132575110 H14 H 0.523704200 0.714819880 0.133131160 H15 H 0.344437240 -0.204953770 0.315097370 H16 H 0.365121990 -0.268432870 0.198116080 H17 H 0.350497250 0.211027390 0.273259050 H18 H 0.453150070 -0.210297440 -0.305300150 H19 H 0.432729120 -0.271753740 -0.187711380 H20 H 0.445259240 0.206368410 -0.267585710 N1 N 0.509163710 0.639035690 0.118126950 N2 N 0.284740910 0.625668640 -0.116783860 N3 N 0.446687140 -0.135076890 -0.269738020 N4 N 0.350564740 -0.130353360 0.278786530 O1 O 0.247330750 0.477849250 -0.155505480 O2 O 0.547202520 0.495707920 0.158349790 O3 O 0.462527660 0.009704600 -0.362656540 O4 O 0.334094110 0.016012180 0.370268140 #END data_SH1_01531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 22.7515 _cell_length_b 13.3511 _cell_length_c 14.4055 _cell_angle_alpha 105.0483 _cell_angle_beta 83.6655 _cell_angle_gamma 40.0238 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.740344940 0.474855600 0.888812270 C2 C 0.803350130 0.310970670 0.902060360 C3 C 0.866243760 0.148924190 0.797514950 C4 C 0.928736000 -0.013375900 0.790654320 C5 C 0.931444720 -0.021711680 0.887191130 C6 C 0.868361470 0.140821570 0.992695870 C7 C 0.803855880 0.308422700 0.995527020 C8 C 0.773975110 0.389088030 0.765547310 C9 C 0.848262060 0.196754230 0.713921690 C10 C 0.888538890 0.093551510 0.603777110 C11 C 0.856824810 0.176799770 0.540254340 C12 C 0.782088040 0.370303720 0.591652270 C13 C 0.741968570 0.472999270 0.707937570 C14 C 0.620995610 0.642241650 0.965816230 C15 C 0.579962260 0.802901030 1.035415030 C16 C 0.474838350 0.967842090 1.110572170 C17 C 0.406041330 0.980307940 1.119817120 C18 C 0.446777500 0.819191270 1.050037950 C19 C 0.558119910 0.648680170 0.972196410 C20 C 0.763072750 0.557105760 0.921841570 C21 C 0.666961540 0.750768080 1.008490810 C22 C 0.669330230 0.851298240 1.050386000 C23 C 0.767114630 0.763940630 1.008099360 C24 C 0.864164410 0.569081720 0.920892240 C25 C 0.857432110 0.469329600 0.879565360 C26 C 0.958449020 0.485818690 0.880536320 C27 C 0.966705550 0.582809780 0.920626950 C28 C 0.774106830 0.858988210 1.047450850 C29 C 0.379466620 0.832767980 1.059653220 C30 C 0.268461990 1.001228970 1.136625830 C31 C 0.299020460 1.143686680 1.194411960 C32 C 0.871554440 0.131257000 1.085690420 C33 C 0.935248910 -0.034266250 1.084488560 C34 C 0.993236630 -0.182274360 0.885015260 C35 C 0.751904690 0.449571750 0.529376070 C36 C 0.790970350 0.349603290 0.413579660 C37 C 0.895063780 0.078911570 0.428533600 H1 H 0.976720620 -0.137040110 0.713119000 H2 H 0.756286900 0.431014340 1.073491110 H3 H 0.944448150 -0.051173130 0.563034140 H4 H 0.686155930 0.617481170 0.747676090 H5 H 0.442051420 1.090541650 1.163816550 H6 H 0.589910230 0.527076200 0.919477500 H7 H 0.598250480 0.996942820 1.115480410 H8 H 0.929005610 0.323897090 0.814518080 H9 H 0.261964180 1.270415300 1.249583380 H10 H 0.408981110 0.713687900 1.008107910 H11 H 1.031133240 0.340869750 0.815638860 H12 H 0.705815700 1.004426690 1.112303050 H13 H 0.871552270 0.843962810 1.035468450 H14 H 0.157855650 1.271660520 1.256204110 H15 H 0.892263780 0.088022440 0.289014360 H16 H 0.950973790 -0.065778350 0.383562910 H17 H 0.696327130 0.593479170 0.566824710 H18 H 1.039737770 -0.304340960 0.974756920 H19 H 1.042691000 -0.309788950 0.810027050 H20 H 0.824914040 0.251418650 1.164616980 N1 N 0.236145720 1.151424720 1.201327500 N2 N 0.867159700 0.773282660 1.006147340 N3 N 0.994244600 -0.186141940 0.977111360 N4 N 0.863864450 0.160761630 0.370804720 O1 O 1.045029010 0.524214780 0.891528890 O2 O 0.201893420 1.029458720 1.152350440 O3 O 0.944335350 -0.058909870 1.160792920 O4 O 0.770120680 0.404611210 0.350663750 #END data_SH1_01532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.4302 _cell_length_b 8.7115 _cell_length_c 34.4249 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409290330 0.248930880 0.612437400 C2 C 0.381167540 0.124066550 0.635247280 C3 C 0.372976860 0.172927580 0.674859150 C4 C 0.348460860 0.078533650 0.700347170 C5 C 0.331053120 -0.068246390 0.687611540 C6 C 0.339159080 -0.118197020 0.647786220 C7 C 0.365180910 -0.014483630 0.622080310 C8 C 0.416283520 0.374295360 0.643253350 C9 C 0.394476480 0.326155010 0.679760940 C10 C 0.396523040 0.421084350 0.711304500 C11 C 0.420276340 0.567704250 0.707951410 C12 C 0.442306790 0.616930530 0.671300470 C13 C 0.439160610 0.512673690 0.638945410 C14 C 0.459310620 0.193101610 0.594819180 C15 C 0.458996610 0.214215840 0.553191060 C16 C 0.500080170 0.171870200 0.531632170 C17 C 0.543183430 0.106845540 0.550462200 C18 C 0.543771540 0.085260140 0.592348940 C19 C 0.499544900 0.131732320 0.613737230 C20 C 0.380389210 0.304232610 0.576427220 C21 C 0.410669570 0.282260040 0.541928780 C22 C 0.392041300 0.323982730 0.506453360 C23 C 0.342607160 0.389211920 0.503716440 C24 C 0.311913520 0.411673830 0.538312480 C25 C 0.333280020 0.365840540 0.574988460 C26 C 0.264082150 0.474928700 0.535337770 C27 C 0.242181350 0.521219830 0.499100650 C28 C 0.321867530 0.433459290 0.468574940 C29 C 0.585710520 0.022190150 0.610297150 C30 C 0.630061900 -0.024752430 0.589501330 C31 C 0.585782610 0.061991080 0.530082990 C32 C 0.322152080 -0.260585230 0.635751890 C33 C 0.296189260 -0.365351050 0.660909120 C34 C 0.306036010 -0.168391910 0.712160860 C35 C 0.465219370 0.759168090 0.668365470 C36 C 0.468716440 0.864461980 0.700238740 C37 C 0.423426390 0.668361780 0.738921690 H1 H 0.341835920 0.112528740 0.730250950 H2 H 0.371561410 -0.049792290 0.592274480 H3 H 0.380429380 0.387639450 0.739049760 H4 H 0.455384630 0.547431950 0.611383070 H5 H 0.500791750 0.186516250 0.500326070 H6 H 0.499300840 0.116489100 0.644999150 H7 H 0.414024330 0.308678730 0.480104840 H8 H 0.310938600 0.381747570 0.601099670 H9 H 0.588617550 0.073886530 0.498823560 H10 H 0.586536330 0.005643720 0.641455810 H11 H 0.240926370 0.492134770 0.560906850 H12 H 0.342051330 0.420897120 0.441358880 H13 H 0.260366330 0.526573010 0.440994200 H14 H 0.656836810 -0.031400350 0.533396740 H15 H 0.448130750 0.878590910 0.757776200 H16 H 0.408048020 0.641125070 0.767277230 H17 H 0.481732790 0.796913080 0.641221000 H18 H 0.271786050 -0.378414590 0.717576980 H19 H 0.298377000 -0.140604730 0.742276080 H20 H 0.327989040 -0.298869030 0.606173810 N1 N 0.625796940 0.001142650 0.548553600 N2 N 0.275260320 0.494505260 0.466856710 N3 N 0.290077650 -0.305795320 0.699396070 N4 N 0.445988520 0.805600620 0.734937470 O1 O 0.200650920 0.577893380 0.492981550 O2 O 0.669020260 -0.081375620 0.602141390 O3 O 0.279577100 -0.492989610 0.653568260 O4 O 0.487903800 0.992019590 0.701059570 #END data_SH1_01533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.171 _cell_length_b 24.7819 _cell_length_c 27.32 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365890390 0.850512520 0.858593950 C2 C 0.298324680 0.798811370 0.844850010 C3 C 0.376978230 0.752667290 0.848097310 C4 C 0.334774470 0.702310870 0.837342200 C5 C 0.212817010 0.695624320 0.822915080 C6 C 0.133127350 0.741880020 0.819567630 C7 C 0.181964070 0.794061840 0.831287550 C8 C 0.491514670 0.828963190 0.870033570 C9 C 0.495272740 0.771129610 0.863521190 C10 C 0.599226700 0.743584890 0.871824880 C11 C 0.703767060 0.772250460 0.886936910 C12 C 0.700656450 0.830458750 0.893566010 C13 C 0.588956620 0.857584660 0.884341630 C14 C 0.364737430 0.893227750 0.817974520 C15 C 0.312658870 0.942845040 0.835798820 C16 C 0.302856600 0.986399190 0.805416710 C17 C 0.344308970 0.982557420 0.756098340 C18 C 0.396830900 0.932750650 0.737904300 C19 C 0.405101540 0.888038080 0.771373050 C20 C 0.308953530 0.881042850 0.901520090 C21 C 0.278496310 0.935383280 0.886956190 C22 C 0.226478780 0.969718640 0.919782180 C23 C 0.202491980 0.951587850 0.968413340 C24 C 0.232901220 0.896952180 0.983333910 C25 C 0.287570150 0.862369390 0.947377690 C26 C 0.209272350 0.879797700 1.030521220 C27 C 0.154920770 0.913623480 1.066802940 C28 C 0.149991680 0.984607000 1.003118920 C29 C 0.436704950 0.929459730 0.690077820 C30 C 0.429217390 0.973517020 0.656236860 C31 C 0.336629920 1.025360760 0.723771490 C32 C 0.015170930 0.734959140 0.805553590 C33 C -0.035028900 0.683356430 0.793748270 C34 C 0.165369530 0.645610970 0.811609000 C35 C 0.802408380 0.857830150 0.908215870 C36 C 0.914356810 0.831534370 0.917566060 C37 C 0.811330090 0.746430770 0.895850020 H1 H 0.392019790 0.667001310 0.839498190 H2 H 0.123849760 0.829019160 0.828996510 H3 H 0.604398430 0.700147470 0.867196900 H4 H 0.584952460 0.900988620 0.889094370 H5 H 0.264081020 1.024123110 0.817909380 H6 H 0.444008030 0.850568140 0.758446810 H7 H 0.202740700 1.010726410 0.909757480 H8 H 0.310875260 0.821491890 0.957851070 H9 H 0.298805180 1.063949480 0.734208440 H10 H 0.475943360 0.892578670 0.676173230 H11 H 0.231549260 0.839213700 1.042000200 H12 H 0.124414220 1.025871540 0.995184510 H13 H 0.089944180 0.990939550 1.073784080 H14 H 0.370365700 1.052166960 0.654144410 H15 H 0.986683010 0.755176400 0.916476730 H16 H 0.821745550 0.703182200 0.891824030 H17 H 0.801054270 0.901151990 0.913256640 H18 H 0.016302240 0.603720550 0.789923120 H19 H 0.218262330 0.608992210 0.813122700 H20 H -0.044891000 0.769117250 0.802947800 N1 N 0.376352060 1.020611790 0.677572560 N2 N 0.128438910 0.966480610 1.048601140 N3 N 0.050301050 0.640506190 0.798137700 N4 N 0.908265360 0.774415600 0.910036300 O1 O 0.129987290 0.902954630 1.109261100 O2 O 0.461201890 0.975276210 0.613498180 O3 O -0.137062770 0.672436840 0.781037170 O4 O 1.009327450 0.851361680 0.930548870 #END data_SH1_01534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.8526 _cell_length_b 13.2952 _cell_length_c 24.8027 _cell_angle_alpha 90.0 _cell_angle_beta 29.9278 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113806060 1.070503920 0.737457810 C2 C 0.138420540 1.061800990 0.763644640 C3 C 0.101568990 0.980710160 0.839157110 C4 C 0.115548490 0.959783980 0.873525910 C5 C 0.166650630 1.018414030 0.834443740 C6 C 0.203950980 1.100144190 0.758427970 C7 C 0.187308460 1.119128600 0.724720230 C8 C 0.058966970 0.985730440 0.806079360 C9 C 0.052920360 0.934125170 0.865135900 C10 C 0.006793940 0.855639220 0.931598990 C11 C -0.035245880 0.825065300 0.942245450 C12 C -0.029444850 0.876651140 0.883059090 C13 C 0.019923900 0.958873280 0.814115620 C14 C 0.083534770 1.174332200 0.763537520 C15 C 0.122609890 1.218563870 0.667741050 C16 C 0.104352940 1.311471730 0.672921550 C17 C 0.046580590 1.364365910 0.773323440 C18 C 0.007007180 1.320316410 0.870075760 C19 C 0.028358830 1.222265590 0.860330400 C20 C 0.174319610 1.060154970 0.616553170 C21 C 0.178202340 1.148650890 0.577736350 C22 C 0.228635980 1.155179540 0.471706970 C23 C 0.277319650 1.074221620 0.399765420 C24 C 0.273731190 0.984917650 0.438256510 C25 C 0.219620430 0.981735060 0.550672420 C26 C 0.321143490 0.906945030 0.367900940 C27 C 0.375345870 0.908754850 0.255781860 C28 C 0.329417480 1.076823450 0.291699060 C29 C -0.048858610 1.372177800 0.966909620 C30 C -0.070876740 1.469809380 0.978179260 C31 C 0.025805420 1.458562190 0.783217570 C32 C 0.253337290 1.156469990 0.721089020 C33 C 0.270599440 1.138705580 0.753712050 C34 C 0.182871250 1.000558840 0.866513100 C35 C -0.070400820 0.846431910 0.893942760 C36 C -0.119811920 0.764792940 0.962154290 C37 C -0.082767330 0.746155480 1.008343750 H1 H 0.088593900 0.899285550 0.930205750 H2 H 0.214606880 1.179777210 0.668059130 H3 H 0.001258870 0.815638640 0.976834830 H4 H 0.024960960 0.998231360 0.769353660 H5 H 0.132855720 1.346347830 0.602138180 H6 H -0.000537110 1.188236890 0.931634730 H7 H 0.232668990 1.220827710 0.440540680 H8 H 0.216140130 0.915724470 0.580817190 H9 H 0.052281030 1.496985180 0.715360720 H10 H -0.078660430 1.340064250 1.039396560 H11 H 0.318931220 0.840144900 0.395723490 H12 H 0.335939690 1.140356940 0.256155940 H13 H 0.412516370 1.002128140 0.146809180 H14 H -0.043599830 1.575569700 0.885197590 H15 H -0.156319500 0.661129590 1.065421930 H16 H -0.090512040 0.703558850 1.055368140 H17 H -0.066490350 0.884318260 0.850253980 H18 H 0.242727310 1.043306590 0.852367460 H19 H 0.157658650 0.941232970 0.922863810 H20 H 0.281397390 1.217462810 0.664496070 N1 N -0.028750230 1.506597440 0.878691970 N2 N 0.374517070 0.999578290 0.225848790 N3 N 0.231176990 1.056915200 0.828443570 N4 N -0.121636680 0.719003240 1.016807650 O1 O 0.419807960 0.844859720 0.186592640 O2 O -0.119009820 1.522339030 1.058894780 O3 O 0.312941050 1.183191970 0.726326570 O4 O -0.158482910 0.731687390 0.978021770 #END data_SH1_01535 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1295 _cell_length_b 23.6689 _cell_length_c 21.219 _cell_angle_alpha 90.0 _cell_angle_beta 122.4778 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313808220 0.692293220 0.219183120 C2 C 0.328910760 0.719643310 0.158251770 C3 C 0.462908290 0.703753800 0.167583970 C4 C 0.498093920 0.723551080 0.119062550 C5 C 0.401859520 0.759933620 0.059273740 C6 C 0.266802380 0.776104560 0.049530040 C7 C 0.234762640 0.754104050 0.102147600 C8 C 0.453483890 0.659093860 0.264301090 C9 C 0.539184560 0.666674350 0.232518410 C10 C 0.668609970 0.640656330 0.264225660 C11 C 0.718411860 0.606035310 0.328764410 C12 C 0.632739010 0.598211390 0.361061290 C13 C 0.497197600 0.626544750 0.325562620 C14 C 0.292038690 0.735333610 0.266217380 C15 C 0.160579540 0.723949830 0.262234240 C16 C 0.120346460 0.757418670 0.300234860 C17 C 0.208822770 0.803562100 0.343771200 C18 C 0.341285360 0.815272630 0.348046200 C19 C 0.378853720 0.778764610 0.306973150 C20 C 0.180773790 0.655104980 0.187941860 C21 C 0.092445300 0.674824290 0.214301200 C22 C -0.031977890 0.647596380 0.193075290 C23 C -0.073981410 0.599685560 0.144819230 C24 C 0.014376740 0.579596500 0.118068030 C25 C 0.144439970 0.609749760 0.142065410 C26 C -0.027299950 0.533159150 0.071342510 C27 C -0.156343760 0.502617350 0.046861580 C28 C -0.198786610 0.570543280 0.121563290 C29 C 0.426198340 0.860066230 0.390376580 C30 C 0.390578490 0.896855730 0.431619700 C31 C 0.173341470 0.838780000 0.383356750 C32 C 0.174377030 0.811367790 -0.008557220 C33 C 0.204411350 0.833679640 -0.061462960 C34 C 0.432014090 0.781207380 0.008550050 C35 C 0.681963540 0.564588470 0.423569580 C36 C 0.816538550 0.536060110 0.459663890 C37 C 0.848508670 0.578712290 0.363126010 H1 H 0.598079290 0.712245820 0.124855540 H2 H 0.134522050 0.765709640 0.095749990 H3 H 0.735014220 0.645667440 0.241431040 H4 H 0.431855110 0.621201750 0.348873990 H5 H 0.022121350 0.749764790 0.298157880 H6 H 0.477251350 0.786857790 0.309496700 H7 H -0.100211910 0.661565460 0.212096420 H8 H 0.211689320 0.595368370 0.122680410 H9 H 0.076701100 0.833160070 0.383350050 H10 H 0.524999670 0.869144180 0.393936740 H11 H 0.037684670 0.517863480 0.051113230 H12 H -0.270974200 0.582568690 0.138756830 H13 H -0.327282110 0.504520900 0.059376240 H14 H 0.231774440 0.907461140 0.452676460 H15 H 0.988125660 0.526544730 0.448594880 H16 H 0.919196960 0.582180860 0.342848200 H17 H 0.619034760 0.558487070 0.448047480 H18 H 0.362460980 0.830743450 -0.084058190 H19 H 0.530090210 0.771360080 0.011588580 H20 H 0.073587870 0.823659700 -0.016310110 N1 N 0.258600820 0.881877400 0.423862690 N2 N -0.235675920 0.525609590 0.076137240 N3 N 0.339502300 0.815357980 -0.047162170 N4 N 0.892680680 0.546393630 0.423780850 O1 O -0.203681530 0.461358210 0.005977000 O2 O 0.456732130 0.937405500 0.470575410 O3 O 0.131491840 0.864919680 -0.114568350 O4 O 0.870640680 0.505541060 0.514695050 #END data_SH1_01536 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 40.9317 _cell_length_b 13.6089 _cell_length_c 13.1544 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374189740 0.984771070 0.887638190 C2 C 0.355641520 1.018780840 0.982637900 C3 C 0.370448500 1.106584480 1.023746590 C4 C 0.357711030 1.149463920 1.108861530 C5 C 0.329761610 1.107043210 1.156751320 C6 C 0.314727400 1.018680020 1.115805820 C7 C 0.329077120 0.976362090 1.025993480 C8 C 0.401167430 1.062525030 0.878895360 C9 C 0.398324190 1.133374430 0.960217940 C10 C 0.420027890 1.209355260 0.966836700 C11 C 0.445450440 1.218234270 0.893074660 C12 C 0.448463840 1.147203010 0.811014730 C13 C 0.424986570 1.068514930 0.807436960 C14 C 0.387394910 0.879637950 0.896317600 C15 C 0.374642700 0.819398120 0.815043170 C16 C 0.383335280 0.722700800 0.808387130 C17 C 0.405038730 0.681733050 0.882048460 C18 C 0.417972260 0.741918340 0.964055880 C19 C 0.408060370 0.843352580 0.967688880 C20 C 0.352546230 0.978140910 0.792708980 C21 C 0.353302680 0.879713850 0.751602020 C22 C 0.335627040 0.857537970 0.666560390 C23 C 0.316463810 0.932049740 0.618759740 C24 C 0.315584120 1.031276660 0.659699550 C25 C 0.334642070 1.050862910 0.749417960 C26 C 0.296940880 1.102889740 0.612824210 C27 C 0.277816570 1.084788210 0.523507780 C28 C 0.298102820 0.913703180 0.532572230 C29 C 0.438977440 0.701516360 1.034995000 C30 C 0.449113970 0.600744210 1.032629290 C31 C 0.414655090 0.584360680 0.878972180 C32 C 0.287667350 0.978187790 1.162780600 C33 C 0.273047590 1.019245190 1.252199270 C34 C 0.315864130 1.147335900 1.243035270 C35 C 0.473173450 1.156484870 0.739968980 C36 C 0.496760160 1.234279400 0.742286590 C37 C 0.468078850 1.293639960 0.896098480 H1 H 0.368377830 1.215435100 1.141243230 H2 H 0.318190720 0.910458630 0.994381120 H3 H 0.418422330 1.263541000 1.027176120 H4 H 0.426853870 1.014850170 0.746780650 H5 H 0.374095710 0.675890430 0.748083790 H6 H 0.417458390 0.889351620 1.028315490 H7 H 0.335780570 0.784179920 0.634181780 H8 H 0.334285800 1.124450300 0.781015900 H9 H 0.406218720 0.534251020 0.820576130 H10 H 0.448743650 0.745673780 1.096326140 H11 H 0.296115780 1.176972720 0.642678890 H12 H 0.297324340 0.841932420 0.496966650 H13 H 0.266916980 0.971110410 0.426091750 H14 H 0.442016880 0.476373030 0.946443110 H15 H 0.508212660 1.355658840 0.828499890 H16 H 0.467670250 1.349760220 0.954529400 H17 H 0.475633140 1.104016440 0.678593760 H18 H 0.279552180 1.135873410 1.349686740 H19 H 0.325464910 1.213076920 1.278651930 H20 H 0.276290740 0.912434920 1.132922900 N1 N 0.435104580 0.547775900 0.949276760 N2 N 0.280294730 0.985204840 0.489194870 N3 N 0.289571170 1.105864650 1.286507460 N4 N 0.491740380 1.300196220 0.825690700 O1 O 0.260555080 1.141805610 0.475930080 O2 O 0.467398090 0.557317610 1.090700580 O3 O 0.249324830 0.990132380 1.299866500 O4 O 0.519459100 1.249790190 0.684143340 #END data_SH1_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 20.6379 _cell_length_b 17.8778 _cell_length_c 17.7254 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182492190 0.986479490 0.630369580 C2 C 0.241893320 0.963119520 0.676720310 C3 C 0.252528280 0.883502090 0.670207600 C4 C 0.303183250 0.850766350 0.707224900 C5 C 0.345393010 0.895627390 0.752245430 C6 C 0.334991320 0.975795350 0.759062260 C7 C 0.280946040 1.007560060 0.718937180 C8 C 0.160345940 0.911702920 0.596699690 C9 C 0.202596800 0.852018610 0.621204360 C10 C 0.191559710 0.780384670 0.597673100 C11 C 0.138167280 0.764967590 0.548856420 C12 C 0.095437550 0.824754440 0.523962190 C13 C 0.109148800 0.899242990 0.550357560 C14 C 0.130015400 1.025227270 0.677551340 C15 C 0.116726070 1.098896980 0.647824060 C16 C 0.071315010 1.143276900 0.681585350 C17 C 0.037191830 1.116435900 0.746223520 C18 C 0.050307510 1.042347930 0.776454920 C19 C 0.098602070 0.997798240 0.738835310 C20 C 0.197730240 1.045877180 0.570510710 C21 C 0.158191880 1.111542880 0.582280980 C22 C 0.164015750 1.171550560 0.535060500 C23 C 0.209298100 1.168932730 0.474211150 C24 C 0.249253660 1.103031260 0.462015450 C25 C 0.241259610 1.041307560 0.513335750 C26 C 0.292965040 1.101079670 0.402918040 C27 C 0.301603790 1.161947530 0.351276400 C28 C 0.217209440 1.228035570 0.424725420 C29 C 0.016982120 1.016891020 0.839078600 C30 C -0.031233170 1.060412440 0.877270830 C31 C -0.009256230 1.158950460 0.782607670 C32 C 0.376154080 1.018728290 0.802816620 C33 C 0.430179350 0.988121510 0.843156860 C34 C 0.397386870 0.865453260 0.790926150 C35 C 0.043868650 0.809217060 0.476677500 C36 C 0.029458030 0.735457060 0.449828250 C37 C 0.124734870 0.693540090 0.523312420 H1 H 0.312217760 0.791086450 0.703255440 H2 H 0.272442830 1.067254040 0.723357170 H3 H 0.222577330 0.734563800 0.615267000 H4 H 0.077799470 0.944536280 0.532378550 H5 H 0.060437070 1.198823910 0.660362290 H6 H 0.109031520 0.942402190 0.760590870 H7 H 0.134886470 1.221530640 0.542686830 H8 H 0.270642490 0.991690490 0.505105570 H9 H -0.022105080 1.214733200 0.763941530 H10 H 0.026373770 0.961835470 0.862024750 H11 H 0.322935600 1.052302880 0.393344700 H12 H 0.189480140 1.279282290 0.429601650 H13 H 0.265668300 1.267599490 0.332003180 H14 H -0.074555030 1.163803290 0.869607840 H15 H 0.064690650 0.628164320 0.458986880 H16 H 0.154008680 0.645690600 0.539023970 H17 H 0.011773600 0.853307300 0.457819090 H18 H 0.474275560 0.886415480 0.861010630 H19 H 0.408731520 0.806299130 0.789039670 H20 H 0.368843900 1.078442980 0.808266470 N1 N -0.040612500 1.132278590 0.843307960 N2 N 0.260187740 1.224044090 0.367974010 N3 N 0.436307250 0.908989400 0.832871450 N4 N 0.074175030 0.680656060 0.477412850 O1 O 0.338404500 1.166516290 0.297473850 O2 O -0.063498730 1.043911720 0.932618120 O3 O 0.469488410 1.020304110 0.883201970 O4 O -0.014384280 0.715208910 0.408253910 #END data_SH1_01538 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.8533 _cell_length_b 22.8533 _cell_length_c 22.8533 _cell_angle_alpha 115.5481 _cell_angle_beta 115.5481 _cell_angle_gamma 115.5481 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311642060 0.581256580 0.225852810 C2 C 0.301960660 0.645567070 0.232312790 C3 C 0.330144980 0.676068440 0.197170280 C4 C 0.326977620 0.734144660 0.196520950 C5 C 0.295736770 0.764393760 0.230705310 C6 C 0.267256460 0.733978370 0.266177650 C7 C 0.271882150 0.672799540 0.265338050 C8 C 0.348364220 0.578297110 0.183274440 C9 C 0.358553070 0.634871480 0.167136210 C10 C 0.390481780 0.642042970 0.129375080 C11 C 0.413621680 0.593397400 0.106040590 C12 C 0.403545680 0.536327330 0.122086560 C13 C 0.369640480 0.531080640 0.162030270 C14 C 0.382101000 0.623389750 0.326203300 C15 C 0.330330800 0.551636880 0.319945190 C16 C 0.379486130 0.574109330 0.401418060 C17 C 0.482027200 0.668668540 0.492476180 C18 C 0.534619250 0.741255620 0.499327430 C19 C 0.479466940 0.713954880 0.411383630 C20 C 0.214123960 0.477771430 0.161616120 C21 C 0.227471550 0.462470960 0.219163760 C22 C 0.149535510 0.374772820 0.176115670 C23 C 0.055121630 0.298609980 0.074211650 C24 C 0.041132500 0.313478310 0.015826700 C25 C 0.125585950 0.407181140 0.064650910 C26 C -0.050619740 0.239235200 -0.082808440 C27 C -0.135516240 0.145517730 -0.132665130 C28 C -0.026289030 0.208447300 0.026887090 C29 C 0.633930410 0.832615900 0.587870470 C30 C 0.690042400 0.861118120 0.676156300 C31 C 0.535421350 0.695337000 0.577206350 C32 C 0.237122550 0.763695390 0.299133960 C33 C 0.232048060 0.824569150 0.300530500 C34 C 0.291136540 0.823157330 0.231701810 C35 C 0.426145070 0.489495880 0.099228270 C36 C 0.459986670 0.493874640 0.059429960 C37 C 0.446233130 0.598161650 0.067665890 H1 H 0.347766020 0.758054630 0.170496620 H2 H 0.250912340 0.649399070 0.291518490 H3 H 0.398755160 0.684077990 0.116560420 H4 H 0.361684530 0.488855690 0.174495590 H5 H 0.342299030 0.521522070 0.398661630 H6 H 0.517462190 0.767149100 0.415100510 H7 H 0.157623050 0.361433100 0.217718790 H8 H 0.116544390 0.419586540 0.022270710 H9 H 0.502201000 0.645892770 0.578811000 H10 H 0.673766600 0.887167980 0.593759620 H11 H -0.061825710 0.249544660 -0.126925090 H12 H -0.022580820 0.191026520 0.064683550 H13 H -0.173473530 0.072314120 -0.103125540 H14 H 0.670359200 0.803722340 0.723571190 H15 H 0.491311700 0.555552990 0.018314180 H16 H 0.455876470 0.639005800 0.053368450 H17 H 0.418901070 0.446835660 0.110888190 H18 H 0.258328370 0.893557090 0.264741460 H19 H 0.310978600 0.849205850 0.206617440 H20 H 0.215766280 0.741466600 0.325683040 N1 N 0.631830610 0.784811520 0.661868810 N2 N -0.114241250 0.138127190 -0.069063380 N3 N 0.261474850 0.850511120 0.264274880 N4 N 0.467457440 0.551653520 0.046383760 O1 O -0.219529740 0.075001500 -0.218780520 O2 O 0.777340420 0.939096950 0.757879790 O3 O 0.206761720 0.855157750 0.327751150 O4 O 0.481997830 0.455841070 0.036618370 #END data_SH1_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 11.654 _cell_length_b 21.8952 _cell_length_c 22.952 _cell_angle_alpha 90.0 _cell_angle_beta 37.0108 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366485050 0.190116610 0.946399450 C2 C 0.495073740 0.171301910 0.945237380 C3 C 0.416155480 0.118840140 1.006836710 C4 C 0.508494460 0.094458800 1.016349940 C5 C 0.682926970 0.121095310 0.965176390 C6 C 0.763217210 0.173899420 0.903044050 C7 C 0.660423040 0.197850530 0.895479640 C8 C 0.205724950 0.142799780 1.015237760 C9 C 0.238984350 0.101384720 1.049695300 C10 C 0.112422440 0.055435530 1.112159290 C11 C -0.052368570 0.048646520 1.143036740 C12 C -0.086780340 0.090157870 1.108659400 C13 C 0.050851480 0.137806910 1.042948350 C14 C 0.295567560 0.256222820 0.979442200 C15 C 0.352231080 0.290356570 0.905453730 C16 C 0.303543470 0.350522770 0.920062340 C17 C 0.196618760 0.379333730 1.008658390 C18 C 0.139080070 0.345266020 1.083456190 C19 C 0.193956940 0.282006860 1.064512180 C20 C 0.469626970 0.190141450 0.845661010 C21 C 0.458819830 0.249893330 0.823533260 C22 C 0.541836730 0.260066110 0.736920590 C23 C 0.639039890 0.211406430 0.668649580 C24 C 0.650494590 0.151147260 0.690419660 C25 C 0.560663360 0.142796800 0.782669090 C26 C 0.745001480 0.104339760 0.623784160 C27 C 0.835262390 0.111779250 0.531624390 C28 C 0.725627390 0.219134960 0.579916560 C29 C 0.035537290 0.373605230 1.168999900 C30 C -0.020363290 0.436505300 1.189150760 C31 C 0.143449390 0.440077780 1.027298450 C32 C 0.932223480 0.199349330 0.853813750 C33 C 1.036529580 0.176155210 0.860439000 C34 C 0.782340120 0.098305170 0.972140030 C35 C -0.246819070 0.083176070 1.139007700 C36 C -0.385351390 0.036044950 1.204362380 C37 C -0.185109570 0.002977670 1.206150670 H1 H 0.452204180 0.055070180 1.062161140 H2 H 0.718163080 0.237212530 0.849471020 H3 H 0.134129460 0.023725820 1.139097090 H4 H 0.027537780 0.169194740 1.016557800 H5 H 0.344369900 0.377170710 0.865635680 H6 H 0.152316320 0.255880030 1.119460090 H7 H 0.535746730 0.304523800 0.718552490 H8 H 0.567735500 0.098162080 0.800158570 H9 H 0.180184790 0.468871390 0.975679540 H10 H -0.008007770 0.348660660 1.225139130 H11 H 0.754360490 0.059319260 0.639269570 H12 H 0.724119690 0.262460040 0.557705670 H13 H 0.879166690 0.178621010 0.452242840 H14 H 0.004529090 0.510521060 1.124333660 H15 H -0.435346490 -0.035918160 1.280237270 H16 H -0.170843130 -0.029941190 1.235352860 H17 H -0.273769940 0.113824650 1.113855680 H18 H 1.017981530 0.107287890 0.928705720 H19 H 0.732988650 0.059117690 1.016730220 H20 H 0.993208740 0.238653480 0.807381930 N1 N 0.042847580 0.466002860 1.111295740 N2 N 0.816127740 0.172548940 0.517072860 N3 N 0.946114660 0.124281950 0.923179340 N4 N -0.338842290 -0.002339180 1.233979470 O1 O 0.922088240 0.074066400 0.467515640 O2 O -0.111086240 0.466176400 1.261485060 O3 O 1.186008330 0.194717540 0.820645560 O4 O -0.530921710 0.025531860 1.235935000 #END data_SH1_01540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 31.6973 _cell_length_b 31.6973 _cell_length_c 14.4496 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093717800 -0.090028460 0.674091820 C2 C 0.055706090 -0.061218670 0.656226300 C3 C 0.069709330 -0.018983860 0.634524980 C4 C 0.040826930 0.011883990 0.616153230 C5 C -0.003143370 0.002150500 0.618548390 C6 C -0.017471650 -0.040287500 0.640333510 C7 C 0.014219310 -0.071668690 0.659150840 C8 C 0.130918050 -0.059735320 0.660277530 C9 C 0.115764120 -0.018076100 0.636999560 C10 C 0.143785050 0.013912380 0.621682310 C11 C 0.187998170 0.005913760 0.628804600 C12 C 0.203481870 -0.035935380 0.652206410 C13 C 0.172668530 -0.068545130 0.667686900 C14 C 0.093046180 -0.110669900 0.770077810 C15 C 0.094015270 -0.156072820 0.761483920 C16 C 0.093623130 -0.180758710 0.838967570 C17 C 0.092259220 -0.161442470 0.928191200 C18 C 0.091281160 -0.115765450 0.937376520 C19 C 0.091740670 -0.091175960 0.853620700 C20 C 0.095190430 -0.128491600 0.609773870 C21 C 0.095326700 -0.166985780 0.663324170 C22 C 0.096553420 -0.205156560 0.619524950 C23 C 0.097690740 -0.206737720 0.520799160 C24 C 0.097562210 -0.168125400 0.466445660 C25 C 0.096254440 -0.128723250 0.515908820 C26 C 0.098664660 -0.170011060 0.370863200 C27 C 0.099970290 -0.208918980 0.320425830 C28 C 0.098946210 -0.244483460 0.472877920 C29 C 0.089965920 -0.097378340 1.024115790 C30 C 0.089486320 -0.121324760 1.108236100 C31 C 0.091816080 -0.184885260 1.008903400 C32 C -0.060130070 -0.049377070 0.642478760 C33 C -0.092127170 -0.018570040 0.623953990 C34 C -0.033738670 0.032151880 0.600542500 C35 C 0.246366260 -0.043344230 0.658919390 C36 C 0.277501060 -0.011296130 0.643762980 C37 C 0.217754550 0.037102160 0.614028010 H1 H 0.050527810 0.043852680 0.599670140 H2 H 0.004119620 -0.103490580 0.675521870 H3 H 0.133213860 0.045480710 0.604099650 H4 H 0.183632520 -0.099950440 0.685210540 H5 H 0.094329200 -0.214930360 0.834389130 H6 H 0.091021610 -0.057065460 0.859122790 H7 H 0.096682310 -0.234524360 0.658152170 H8 H 0.096144390 -0.099604610 0.476519270 H9 H 0.092479000 -0.219066670 1.008548420 H10 H 0.089233030 -0.063411480 1.031717240 H11 H 0.098579040 -0.141460200 0.329757230 H12 H 0.099130620 -0.274746260 0.507768060 H13 H 0.100903550 -0.272822380 0.345438650 H14 H 0.090210240 -0.183290320 1.150675400 H15 H 0.280725450 0.051718790 0.610259180 H16 H 0.209044080 0.069160700 0.596314160 H17 H 0.258221470 -0.074376370 0.676296970 H18 H -0.097076510 0.044284230 0.590007460 H19 H -0.025911290 0.064535880 0.583715280 H20 H -0.071129260 -0.080860690 0.658613600 N1 N 0.090529260 -0.165873470 1.091920500 N2 N 0.099992440 -0.245033160 0.379968330 N3 N -0.074883680 0.022110940 0.603289710 N4 N 0.259152220 0.028683350 0.621184650 O1 O 0.101007270 -0.214413740 0.236759340 O2 O 0.088347170 -0.108642650 1.188048070 O3 O -0.130429710 -0.022917970 0.623833140 O4 O 0.315899030 -0.014134080 0.647750570 #END data_SH1_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.7134 _cell_length_b 20.7373 _cell_length_c 13.7006 _cell_angle_alpha 90.0 _cell_angle_beta 91.6611 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382937190 1.218501120 0.252942390 C2 C 0.381246920 1.157287440 0.190149150 C3 C 0.401327510 1.166409270 0.102056200 C4 C 0.403345920 1.117618230 0.035448250 C5 C 0.385530860 1.057755080 0.053431260 C6 C 0.365271710 1.048222930 0.141934420 C7 C 0.363976430 1.101123650 0.209784900 C8 C 0.406124820 1.263546850 0.191299280 C9 C 0.416563140 1.231473830 0.102763290 C10 C 0.437406910 1.263073030 0.037031860 C11 C 0.448767570 1.327789540 0.056378930 C12 C 0.438365680 1.360378630 0.145333150 C13 C 0.416386070 1.324981140 0.212210740 C14 C 0.345268420 1.246191450 0.274391860 C15 C 0.340441150 1.250029280 0.378516710 C16 C 0.308639590 1.273448590 0.413837970 C17 C 0.280306840 1.294042010 0.347363180 C18 C 0.284972640 1.290325170 0.242470070 C19 C 0.318983350 1.265283630 0.208990380 C20 C 0.399108820 1.206961080 0.355935150 C21 C 0.373408960 1.226004970 0.428448700 C22 C 0.382340590 1.219738660 0.525466790 C23 C 0.417128530 1.194318500 0.554602030 C24 C 0.443134470 1.175051680 0.482031610 C25 C 0.432407140 1.182632460 0.380782460 C26 C 0.476751330 1.150480610 0.511035180 C27 C 0.487909190 1.142575860 0.611427330 C28 C 0.427594620 1.186912170 0.651733850 C29 C 0.257361970 1.310401930 0.178724620 C30 C 0.223332140 1.335447040 0.210666330 C31 C 0.247577550 1.318146080 0.379058480 C32 C 0.348114560 0.990058990 0.158634120 C33 C 0.349097640 0.936871470 0.091973380 C34 C 0.386671710 1.006759090 -0.011453620 C35 C 0.449516480 1.423059150 0.163365590 C36 C 0.471392320 1.459055930 0.097687610 C37 C 0.469877960 1.362052760 -0.007570200 H1 H 0.418254380 1.123249120 -0.031283040 H2 H 0.348995740 1.094887890 0.276186610 H3 H 0.445612540 1.240061500 -0.030006220 H4 H 0.408366490 1.348508920 0.278927290 H5 H 0.304334640 1.276824710 0.491715750 H6 H 0.322948340 1.262150140 0.131010220 H7 H 0.363524730 1.233689260 0.581365650 H8 H 0.451452400 1.168524940 0.325640770 H9 H 0.241772330 1.322625640 0.455863830 H10 H 0.260558860 1.307842430 0.100523220 H11 H 0.496305670 1.135995360 0.457612150 H12 H 0.409949410 1.200007160 0.710609610 H13 H 0.467930850 1.157591250 0.748361870 H14 H 0.197509170 1.354760350 0.338737110 H15 H 0.495632280 1.447618630 -0.034755220 H16 H 0.478862080 1.341557950 -0.075537230 H17 H 0.441923930 1.447754700 0.229348350 H18 H 0.370634930 0.913885620 -0.040595060 H19 H 0.401127410 1.009627860 -0.079165060 H20 H 0.332966440 0.982462690 0.224272060 N1 N 0.221396760 1.337171160 0.314875640 N2 N 0.460493850 1.162855650 0.677046360 N3 N 0.369655530 0.950981310 0.007335530 N4 N 0.480176300 1.422881750 0.012503660 O1 O 0.516667340 1.121579150 0.645442450 O2 O 0.197187740 1.354472160 0.161519090 O3 O 0.335098670 0.883675970 0.098943460 O4 O 0.482771200 1.514216810 0.105842650 #END data_SH1_01542 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 40.173 _cell_length_b 12.2354 _cell_length_c 13.4439 _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 0.873650350 0.335535230 0.098521410 C2 C 0.877874360 0.459279680 0.111633730 C3 C 0.862400410 0.516907820 0.030017500 C4 C 0.863248100 0.628463560 0.026934030 C5 C 0.879479720 0.687504320 0.104658200 C6 C 0.895106910 0.630057430 0.187041320 C7 C 0.893518470 0.512516090 0.186812950 C8 C 0.854114230 0.328661150 0.000707870 C9 C 0.847849340 0.436926380 -0.037902760 C10 C 0.830717490 0.449659580 -0.124902790 C11 C 0.819084170 0.355552970 -0.177219070 C12 C 0.825296930 0.246331120 -0.138809780 C13 C 0.843463480 0.237338730 -0.046872980 C14 C 0.906811720 0.273510080 0.095608160 C15 C 0.907797290 0.191997580 0.173311200 C16 C 0.935239380 0.127152080 0.184115520 C17 C 0.962841650 0.140442200 0.118300620 C18 C 0.962025880 0.222306880 0.039917820 C19 C 0.932539250 0.288549970 0.031678640 C20 C 0.855800870 0.280708590 0.186158110 C21 C 0.876562070 0.196408020 0.228760560 C22 C 0.865411600 0.137012430 0.308080330 C23 C 0.833210300 0.158760930 0.348453190 C24 C 0.812175830 0.243478040 0.305963130 C25 C 0.825076200 0.303716960 0.222448900 C26 C 0.781031310 0.263889930 0.345639940 C27 C 0.767771690 0.204811320 0.428721970 C28 C 0.820677340 0.101194540 0.428667050 C29 C 0.988891300 0.234500350 -0.023427710 C30 C 1.018444680 0.169357520 -0.016376830 C31 C 0.991234060 0.077064750 0.125819050 C32 C 0.910764620 0.688024170 0.261928610 C33 C 0.912601000 0.804986270 0.263431970 C34 C 0.881091880 0.800405160 0.105305860 C35 C 0.813918540 0.155737310 -0.190058140 C36 C 0.795800920 0.163061320 -0.281644900 C37 C 0.801624030 0.363642640 -0.265566660 H1 H 0.851814980 0.673678660 -0.033544500 H2 H 0.905034310 0.468297710 0.247658050 H3 H 0.825686080 0.530081720 -0.155479210 H4 H 0.848330860 0.156536930 -0.017102610 H5 H 0.936600700 0.065334890 0.241877120 H6 H 0.931486830 0.350030450 -0.026330790 H7 H 0.880521240 0.073254670 0.341434710 H8 H 0.809735910 0.367196380 0.189786800 H9 H 0.993978090 0.014167510 0.181974670 H10 H 0.988536130 0.295179530 -0.082015020 H11 H 0.765178300 0.326761990 0.314573380 H12 H 0.834639160 0.036727510 0.464923530 H13 H 0.781317070 0.080840580 0.523906690 H14 H 1.037527490 0.044563300 0.068929770 H15 H 0.778207690 0.280404990 -0.377870460 H16 H 0.795889020 0.441715990 -0.299550810 H17 H 0.818409510 0.074083200 -0.162117370 H18 H 0.897589080 0.936526670 0.179261420 H19 H 0.870131120 0.849757510 0.046933840 H20 H 0.922471770 0.646062530 0.323581950 N1 N 1.016828580 0.091341360 0.062875980 N2 N 0.790296580 0.123401380 0.465132180 N3 N 0.896528400 0.853828530 0.179388650 N4 N 0.790973220 0.273715800 -0.313197100 O1 O 0.740832240 0.215598610 0.469755650 O2 O 1.043522560 0.172789230 -0.067705060 O3 O 0.925653610 0.864483590 0.325134100 O4 O 0.784615950 0.089356240 -0.333050290 #END data_SH1_01543 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.4456 _cell_length_b 15.2585 _cell_length_c 27.4137 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.898023960 0.471345860 0.905465700 C2 C 0.857720820 0.503339280 0.941539430 C3 C 0.808699450 0.505597270 0.918304400 C4 C 0.767228150 0.532298630 0.944023720 C5 C 0.772649650 0.557878560 0.993853400 C6 C 0.821868820 0.555771330 1.017482070 C7 C 0.864363660 0.527127070 0.988794780 C8 C 0.866782680 0.455580570 0.859154570 C9 C 0.814247600 0.476347530 0.867858400 C10 C 0.779631730 0.466905990 0.831249500 C11 C 0.795677720 0.436468440 0.784490140 C12 C 0.848490140 0.415440670 0.775461920 C13 C 0.883456130 0.426513720 0.815234580 C14 C 0.941284980 0.536971400 0.898113170 C15 C 0.989155930 0.496876610 0.910241710 C16 C 1.032863650 0.544044620 0.906258830 C17 C 1.030912150 0.632930180 0.890076390 C18 C 0.982868700 0.673717970 0.877802010 C19 C 0.937916180 0.621218050 0.882620830 C20 C 0.926305220 0.389488570 0.923069000 C21 C 0.979983220 0.406568660 0.925524780 C22 C 1.012358550 0.342155440 0.940427070 C23 C 0.992844710 0.258131060 0.953518680 C24 C 0.938864630 0.240461540 0.951136550 C25 C 0.906360480 0.310517100 0.935199640 C26 C 0.920359950 0.158859260 0.963903420 C27 C 0.952112750 0.088346250 0.979849600 C28 C 1.023866340 0.190571700 0.968858440 C29 C 0.981400450 0.759843030 0.862161690 C30 C 1.025726700 0.813117160 0.857143770 C31 C 1.073954510 0.683702450 0.885366290 C32 C 0.826703670 0.580690940 1.065757000 C33 C 0.784859640 0.609382810 1.094885850 C34 C 0.731981020 0.585456690 1.021603940 C35 C 0.863629860 0.386003810 0.730043230 C36 C 0.829389650 0.374578000 0.690024930 C37 C 0.762279410 0.425703790 0.746137200 H1 H 0.729993090 0.534583960 0.927417250 H2 H 0.901362070 0.525129550 1.005810090 H3 H 0.739953160 0.482057130 0.836849660 H4 H 0.922995010 0.411156880 0.809174550 H5 H 1.069299190 0.515455740 0.915146200 H6 H 0.901745890 0.650540660 0.873633550 H7 H 1.052831030 0.353316480 0.942587330 H8 H 0.865997520 0.298531820 0.933192030 H9 H 1.111310120 0.658649290 0.893708050 H10 H 0.945840120 0.790819180 0.852931530 H11 H 0.880248650 0.145025850 0.962260790 H12 H 1.064514240 0.197949870 0.971720890 H13 H 1.027473530 0.063076240 0.992159520 H14 H 1.102718490 0.803863700 0.866714940 H15 H 0.753701990 0.389269800 0.674644210 H16 H 0.722279380 0.439803280 0.749612230 H17 H 0.902845560 0.370172400 0.722940580 H18 H 0.708186030 0.629263170 1.088458570 H19 H 0.693973410 0.589050870 1.006964690 H20 H 0.863164050 0.579361560 1.083690200 N1 N 1.071001040 0.767156080 0.870054860 N2 N 1.004473770 0.112181150 0.980957570 N3 N 0.738183040 0.609150660 1.068406450 N4 N 0.778424910 0.396949470 0.702531710 O1 O 0.940124480 0.014134480 0.991960190 O2 O 1.029013740 0.889303120 0.843792300 O3 O 0.784590720 0.632766160 1.137514580 O4 O 0.838359940 0.349236360 0.648642260 #END data_SH1_01544 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 27.1386 _cell_length_b 11.3789 _cell_length_c 25.6312 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362777260 0.511128610 0.596752490 C2 C 0.322340110 0.540189570 0.636513440 C3 C 0.340308950 0.522425220 0.688986330 C4 C 0.310104340 0.543298880 0.730598530 C5 C 0.260822710 0.582646550 0.721901480 C6 C 0.242482570 0.600724140 0.669198250 C7 C 0.275770380 0.577499140 0.626701300 C8 C 0.405750700 0.474873140 0.632123370 C9 C 0.391385000 0.482437350 0.686298400 C10 C 0.424288250 0.453907960 0.724588860 C11 C 0.472806250 0.416704280 0.710742920 C12 C 0.487526120 0.408878800 0.656299010 C13 C 0.451491530 0.439896410 0.617450840 C14 C 0.347744900 0.415247310 0.557826900 C15 C 0.351254660 0.458947970 0.505031730 C16 C 0.339482540 0.387515050 0.464053280 C17 C 0.323747140 0.269772790 0.473731150 C18 C 0.320129590 0.225180820 0.526764250 C19 C 0.332945350 0.303956530 0.568565210 C20 C 0.375263540 0.614227640 0.560546870 C21 C 0.368103550 0.580791970 0.506697230 C22 C 0.377147700 0.659907480 0.467775310 C23 C 0.393662460 0.775472810 0.480640490 C24 C 0.400951920 0.809750520 0.534750720 C25 C 0.390914950 0.723152420 0.574292770 C26 C 0.416950970 0.921904420 0.546784050 C27 C 0.427123600 1.009266820 0.507976490 C28 C 0.403363240 0.859055810 0.442841270 C29 C 0.304853780 0.111005260 0.535706320 C30 C 0.291943790 0.031332170 0.494617130 C31 C 0.311390580 0.193667990 0.433750360 C32 C 0.194690190 0.638838080 0.661208050 C33 C 0.161029060 0.662398990 0.703000560 C34 C 0.228668160 0.605104390 0.762554220 C35 C 0.534607600 0.372756220 0.643314170 C36 C 0.570965260 0.341532050 0.681421740 C37 C 0.507585520 0.386778400 0.747872320 H1 H 0.322709820 0.530629230 0.770391480 H2 H 0.262732840 0.590503600 0.587129220 H3 H 0.414413030 0.458852540 0.765565560 H4 H 0.461810920 0.434586580 0.576647970 H5 H 0.341807070 0.418217810 0.424035840 H6 H 0.330465550 0.272232040 0.608372090 H7 H 0.372056100 0.636979420 0.427025340 H8 H 0.396151050 0.747144590 0.614859450 H9 H 0.313016620 0.219481240 0.393090090 H10 H 0.302038680 0.076949550 0.575028000 H11 H 0.422492550 0.948311840 0.586931300 H12 H 0.398931010 0.841125750 0.401583820 H13 H 0.425866880 1.027789580 0.428126190 H14 H 0.287722090 0.028204840 0.414469940 H15 H 0.578198610 0.330309610 0.761183930 H16 H 0.499798490 0.390033300 0.789314720 H17 H 0.545936630 0.366629310 0.602911460 H18 H 0.159198060 0.658277310 0.783240870 H19 H 0.239222370 0.594002720 0.803031090 H20 H 0.180675340 0.652572880 0.622140230 N1 N 0.296704620 0.083341970 0.443992640 N2 N 0.418855340 0.967120330 0.456066600 N3 N 0.182497830 0.642040580 0.753230180 N4 N 0.552961390 0.352079160 0.733728940 O1 O 0.441301940 1.110297340 0.513931030 O2 O 0.278070310 -0.070568150 0.497799750 O3 O 0.118339410 0.696118950 0.700670570 O4 O 0.613340620 0.308671780 0.674615010 #END data_SH1_01545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.4778 _cell_length_b 12.0017 _cell_length_c 32.9037 _cell_angle_alpha 90.0 _cell_angle_beta 38.7455 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174330840 0.631980070 0.310449160 C2 C 0.038809180 0.620021050 0.355465420 C3 C -0.036496290 0.677671250 0.415976220 C4 C -0.160741080 0.677621230 0.463277760 C5 C -0.215468300 0.620386950 0.452537790 C6 C -0.140257220 0.562185840 0.391755680 C7 C -0.009828900 0.564757540 0.343483340 C8 C 0.168365090 0.702607640 0.351715930 C9 C 0.042835150 0.728248090 0.413678760 C10 C 0.016610420 0.790691390 0.458139890 C11 C 0.113788210 0.830309470 0.442994690 C12 C 0.240351890 0.804832200 0.380728950 C13 C 0.263110390 0.738740930 0.335582230 C14 C 0.239045690 0.519861670 0.289748170 C15 C 0.341759900 0.510295240 0.219809770 C16 C 0.412417610 0.416454970 0.190909080 C17 C 0.384154800 0.328212000 0.230167470 C18 C 0.280922860 0.337257400 0.300587790 C19 C 0.209347640 0.437819400 0.328645720 C20 C 0.251086420 0.685429810 0.244864260 C21 C 0.349130390 0.611676610 0.192325720 C22 C 0.428894840 0.643097500 0.129465010 C23 C 0.414731870 0.748960340 0.116096680 C24 C 0.316273630 0.823630280 0.168725380 C25 C 0.234713020 0.786616310 0.234085610 C26 C 0.303366780 0.925969030 0.155244020 C27 C 0.383610600 0.964235090 0.090526800 C28 C 0.492761020 0.784994290 0.053424660 C29 C 0.254351160 0.251312720 0.338158240 C30 C 0.324508930 0.150620090 0.311118180 C31 C 0.452555720 0.231414570 0.203513350 C32 C -0.194187130 0.507003880 0.381853000 C33 C -0.323795580 0.503518280 0.429312370 C34 C -0.340687960 0.617603810 0.498711370 C35 C 0.333779620 0.843620470 0.366547660 C36 C 0.312921390 0.909489510 0.410850060 C37 C 0.092530030 0.893817040 0.486152280 H1 H -0.219331410 0.720288280 0.509150810 H2 H 0.047706470 0.521816750 0.297854930 H3 H -0.076899750 0.811106530 0.505021890 H4 H 0.356929770 0.718910380 0.288907490 H5 H 0.490060440 0.407213850 0.138481310 H6 H 0.132005060 0.446034230 0.381083480 H7 H 0.503292580 0.589232960 0.089135200 H8 H 0.160759730 0.841206310 0.273951710 H9 H 0.530989200 0.217617140 0.151539540 H10 H 0.177729000 0.257210850 0.390610380 H11 H 0.230397930 0.982168770 0.194057280 H12 H 0.568534130 0.734786330 0.011320250 H13 H 0.534840710 0.910716110 -0.003786570 H14 H 0.474470800 0.079129810 0.221682760 H15 H 0.169306430 0.976440510 0.502523600 H16 H 0.001152640 0.916720260 0.533604330 H17 H 0.428290850 0.825130820 0.320346810 H18 H -0.481491850 0.561496970 0.521393960 H19 H -0.403577390 0.658670560 0.545337430 H20 H -0.139044340 0.463431090 0.336789100 N1 N 0.423876360 0.149743590 0.241619600 N2 N 0.477267030 0.885002830 0.042270060 N3 N -0.389686790 0.563100080 0.487301330 N4 N 0.185720390 0.929985980 0.470614440 O1 O 0.381137210 1.052218330 0.072885540 O2 O 0.309769850 0.069769550 0.339252180 O3 O -0.381256520 0.457819670 0.425983290 O4 O 0.387582020 0.948035310 0.403690590 #END data_SH1_01546 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 29.7618 _cell_length_b 19.5917 _cell_length_c 37.0322 _cell_angle_alpha 90.0 _cell_angle_beta 13.1272 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291153740 0.254976660 0.749372340 C2 C 0.320356090 0.304979190 0.695099080 C3 C 0.481398440 0.282687090 0.546271850 C4 C 0.532778550 0.320025530 0.476351930 C5 C 0.426597060 0.381027020 0.551113710 C6 C 0.264338950 0.403778160 0.700914980 C7 C 0.216042190 0.362623170 0.769689970 C8 C 0.452711780 0.201757860 0.615648440 C9 C 0.562435950 0.219478880 0.497626600 C10 C 0.713935860 0.178718760 0.367607550 C11 C 0.762897350 0.118687860 0.349242790 C12 C 0.653115890 0.100529000 0.467543300 C13 C 0.494872160 0.145166820 0.602315360 C14 C 0.309051160 0.288804600 0.772570020 C15 C 0.129694500 0.278627720 0.933477740 C16 C 0.113951870 0.304727230 0.979883150 C17 C 0.275436870 0.341995300 0.868634050 C18 C 0.456418160 0.352437300 0.706482270 C19 C 0.465547470 0.323914710 0.663550220 C20 C 0.082460850 0.224374990 0.914193460 C21 C -0.009057750 0.239177360 1.020200700 C22 C -0.196244920 0.216535310 1.173763590 C23 C -0.300456550 0.178280010 1.228581850 C24 C -0.209291390 0.163184830 1.122567820 C25 C -0.011824440 0.188185620 0.961919510 C26 C -0.311528880 0.126101550 1.176869970 C27 C -0.508111980 0.100805340 1.336304010 C28 C -0.490162680 0.154127960 1.382748690 C29 C 0.611939890 0.388604060 0.599677480 C30 C 0.605586640 0.417369360 0.640212590 C31 C 0.267598980 0.369513340 0.909128480 C32 C 0.162485540 0.462937680 0.772311440 C33 C 0.208401680 0.504556310 0.705672180 C34 C 0.472268570 0.420781880 0.485656870 C35 C 0.701733300 0.042273540 0.448618610 C36 C 0.858699090 -0.002762840 0.315319990 C37 C 0.914739720 0.075607390 0.220055350 H1 H 0.653153400 0.304384310 0.364592540 H2 H 0.095460390 0.378797470 0.881380600 H3 H 0.798626730 0.190896190 0.277268480 H4 H 0.411380230 0.132440070 0.691742020 H5 H -0.019160280 0.297798310 1.100044560 H6 H 0.599342650 0.331195330 0.543141600 H7 H -0.268282580 0.226970720 1.255751720 H8 H 0.058526090 0.177411280 0.881166720 H9 H 0.138660390 0.364203690 1.027207870 H10 H 0.747295620 0.396661670 0.478707890 H11 H -0.245031990 0.114588370 1.098939360 H12 H -0.569292650 0.162993980 1.469695980 H13 H -0.723640920 0.100791340 1.544236680 H14 H 0.414730580 0.424326370 0.832725120 H15 H 1.069029790 -0.011795120 0.110812250 H16 H 1.004190770 0.085202060 0.126296180 H17 H 0.620961880 0.028296190 0.535969800 H18 H 0.404348150 0.506740850 0.509798130 H19 H 0.590815480 0.407678300 0.374432470 H20 H 0.041481010 0.480321460 0.883813540 N1 N 0.421763860 0.404343120 0.802031330 N2 N -0.584714950 0.118276780 1.431106720 N3 N 0.369883860 0.477934570 0.558591500 N4 N 0.957551880 0.019463740 0.205834320 O1 O -0.612068560 0.067766310 1.397098270 O2 O 0.732733370 0.450021370 0.556560850 O3 O 0.129339400 0.557393390 0.757599360 O4 O 0.914578320 -0.055198820 0.286245310 #END data_SH1_01547 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.0554 _cell_length_b 13.3332 _cell_length_c 19.9603 _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 0.162508980 0.072465030 0.660578460 C2 C 0.143714430 0.161930540 0.619545790 C3 C 0.103176040 0.210391080 0.653787270 C4 C 0.080831180 0.292194260 0.625855670 C5 C 0.097757340 0.329332110 0.562801960 C6 C 0.138539740 0.280947270 0.528048330 C7 C 0.160825000 0.195030430 0.559599780 C8 C 0.128374470 0.075014970 0.721900600 C9 C 0.093784930 0.157174100 0.716464610 C10 C 0.059838510 0.173226040 0.765975320 C11 C 0.058789120 0.108472010 0.822936380 C12 C 0.093487580 0.025628390 0.828749720 C13 C 0.128509420 0.011922480 0.775230230 C14 C 0.160464520 -0.027154180 0.622262150 C15 C 0.209089670 -0.071644520 0.618752140 C16 C 0.215665620 -0.161125210 0.586637230 C17 C 0.174290950 -0.210205410 0.556677490 C18 C 0.125241300 -0.165878550 0.560014320 C19 C 0.120281330 -0.071516990 0.594414770 C20 C 0.217488800 0.080088300 0.678594840 C21 C 0.244008050 -0.005974530 0.653244460 C22 C 0.293729420 -0.014315180 0.663744810 C23 C 0.319217730 0.062353770 0.699814700 C24 C 0.292771400 0.149187300 0.725479140 C25 C 0.240417270 0.154411800 0.713085450 C26 C 0.317812910 0.223020340 0.760340920 C27 C 0.369896470 0.219132710 0.773160530 C28 C 0.369501480 0.057779800 0.711880370 C29 C 0.085419290 -0.214038070 0.530835640 C30 C 0.089632480 -0.307958280 0.496390630 C31 C 0.178810390 -0.300856990 0.523570560 C32 C 0.154640810 0.317513010 0.467000030 C33 C 0.132927010 0.402904350 0.434824580 C34 C 0.076506630 0.411821780 0.532233560 C35 C 0.092157950 -0.036634640 0.884128280 C36 C 0.057579990 -0.024177540 0.937878720 C37 C 0.025237880 0.121232520 0.874506640 H1 H 0.050313630 0.329940150 0.650557190 H2 H 0.191286890 0.157989970 0.534414270 H3 H 0.033458020 0.234404050 0.763091460 H4 H 0.154669650 -0.049472560 0.778703770 H5 H 0.251805980 -0.196109290 0.583297800 H6 H 0.083981020 -0.037331730 0.597400340 H7 H 0.314499770 -0.078203900 0.645223500 H8 H 0.220085720 0.218618470 0.731858040 H9 H 0.213939030 -0.339212970 0.518682220 H10 H 0.048757530 -0.181691380 0.533037760 H11 H 0.298479380 0.287955750 0.779653370 H12 H 0.392093430 -0.004146660 0.694596780 H13 H 0.429366480 0.127040670 0.754555110 H14 H 0.142898920 -0.411734990 0.471694100 H15 H 0.000383650 0.069070570 0.965044020 H16 H -0.001932180 0.180949840 0.874315180 H17 H 0.117817980 -0.098508740 0.888944710 H18 H 0.077397770 0.505600680 0.450867340 H19 H 0.045965340 0.452430400 0.554549540 H20 H 0.184965730 0.282058310 0.440718240 N1 N 0.139248030 -0.345350970 0.495850540 N2 N 0.392527270 0.130999480 0.745954780 N3 N 0.093181390 0.445130740 0.472891380 N4 N 0.025092430 0.059177640 0.927507460 O1 O 0.395757560 0.279418260 0.803108810 O2 O 0.057335910 -0.357048450 0.468905610 O3 O 0.143960630 0.441616500 0.381392200 O4 O 0.052978480 -0.074085650 0.988834520 #END data_SH1_01548 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 25.8131 _cell_length_b 25.8131 _cell_length_c 25.8131 _cell_angle_alpha 116.736 _cell_angle_beta 116.736 _cell_angle_gamma 116.736 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.609804580 0.055426490 0.831091990 C2 C 0.653672680 0.032341030 0.856224900 C3 C 0.575637200 -0.068069330 0.797302120 C4 C 0.598461000 -0.104107380 0.807968630 C5 C 0.699625010 -0.042060340 0.877520730 C6 C 0.778560720 0.059076720 0.937077500 C7 C 0.750601410 0.093485570 0.923027570 C8 C 0.498395890 -0.042517220 0.751533880 C9 C 0.480554710 -0.113910200 0.733191390 C10 C 0.385898750 -0.206587350 0.664643410 C11 C 0.305003510 -0.232314950 0.611431750 C12 C 0.322394130 -0.160844790 0.629500610 C13 C 0.423481200 -0.064215220 0.702476540 C14 C 0.661130460 0.148782170 0.923170660 C15 C 0.702310020 0.221971250 0.936680440 C16 C 0.751523890 0.311182860 1.014709970 C17 C 0.761930950 0.331509760 1.082573450 C18 C 0.720672950 0.258200470 1.069442160 C19 C 0.669514190 0.165387060 0.986067310 C20 C 0.626038850 0.083106220 0.793444300 C21 C 0.680825530 0.181757320 0.857246710 C22 C 0.703498210 0.221285500 0.837133350 C23 C 0.672790500 0.164626810 0.752917670 C24 C 0.617625040 0.065287720 0.688368380 C25 C 0.595596400 0.027035350 0.712779320 C26 C 0.588250130 0.011050830 0.607005260 C27 C 0.609489150 0.047867710 0.581533640 C28 C 0.693724520 0.200951170 0.729075330 C29 C 0.731162800 0.278633580 1.135591690 C30 C 0.781825100 0.370559990 1.218989260 C31 C 0.810976060 0.420509030 1.162795490 C32 C 0.876295800 0.118550340 1.004231320 C33 C 0.905553870 0.085620020 1.019245510 C34 C 0.726963830 -0.074670070 0.891364570 C35 C 0.243518460 -0.186524130 0.577552800 C36 C 0.142433560 -0.282301420 0.504665540 C37 C 0.207741730 -0.324999520 0.541252750 H1 H 0.541228460 -0.179252280 0.764603370 H2 H 0.808473810 0.168704040 0.966795990 H3 H 0.370516640 -0.261559040 0.649489630 H4 H 0.437871520 -0.009952720 0.716940140 H5 H 0.783138280 0.367406020 1.026506640 H6 H 0.638268500 0.109828860 0.975098940 H7 H 0.744568590 0.295208250 0.883893020 H8 H 0.554507100 -0.046921420 0.665470590 H9 H 0.843970860 0.479285600 1.178224810 H10 H 0.700727480 0.224579190 1.126485790 H11 H 0.547162180 -0.062952860 0.558489320 H12 H 0.734449000 0.274174090 0.773036800 H13 H 0.679596480 0.173216200 0.632497340 H14 H 0.855697750 0.503023670 1.284021250 H15 H 0.062076840 -0.415239960 0.441029270 H16 H 0.187990520 -0.382751180 0.523092280 H17 H 0.255651330 -0.133883750 0.590438500 H18 H 0.842070670 -0.039185650 0.966984290 H19 H 0.673069340 -0.148883020 0.850181130 H20 H 0.935609290 0.193932010 1.048919610 N1 N 0.819647900 0.437626280 1.225456710 N2 N 0.663929370 0.146017010 0.649397670 N3 N 0.822721860 -0.014683310 0.957329960 N4 N 0.133083220 -0.347178770 0.492295010 O1 O 0.587504490 0.007028760 0.512086440 O2 O 0.795602880 0.396683140 1.281821200 O3 O 0.988842420 0.131157860 1.075953270 O4 O 0.067367970 -0.313112170 0.454592240 #END data_SH1_01549 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.2807 _cell_length_b 13.3609 _cell_length_c 24.6523 _cell_angle_alpha 90.0 _cell_angle_beta 121.5985 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.811677280 0.784246380 0.546439670 C2 C 0.721446490 0.718327960 0.510958210 C3 C 0.742795210 0.617638680 0.536029850 C4 C 0.672217480 0.546322610 0.511105180 C5 C 0.577536650 0.571895960 0.460276270 C6 C 0.555516280 0.673084700 0.434800960 C7 C 0.632394340 0.745451540 0.462718560 C8 C 0.886822020 0.710447680 0.594443680 C9 C 0.844058310 0.612814690 0.587153580 C10 C 0.898596060 0.535540610 0.625396570 C11 C 0.997805570 0.551885120 0.672461900 C12 C 1.041338860 0.649948060 0.680073000 C13 C 0.980791890 0.728853500 0.638597040 C14 C 0.840941380 0.832022410 0.502445840 C15 C 0.843172060 0.939749960 0.508161760 C16 C 0.867609410 0.997335590 0.472945060 C17 C 0.890861350 0.950476000 0.430603810 C18 C 0.888776060 0.842091430 0.424604990 C19 C 0.862565420 0.784809920 0.462745910 C20 C 0.797472990 0.876192080 0.577904480 C21 C 0.816551430 0.966796980 0.554365970 C22 C 0.808094000 1.057803900 0.576235940 C23 C 0.780353330 1.062737370 0.622352200 C24 C 0.761037930 0.971862070 0.646262100 C25 C 0.770983170 0.877867880 0.621710500 C26 C 0.734204930 0.977479890 0.690917170 C27 C 0.723925860 1.070314420 0.715900630 C28 C 0.770666960 1.152786830 0.646118600 C29 C 0.911427660 0.797463980 0.383461010 C30 C 0.937667390 0.853216970 0.345121750 C31 C 0.916103470 1.005075670 0.393844550 C32 C 0.463584100 0.697058970 0.385563980 C33 C 0.386162250 0.626067630 0.357175270 C34 C 0.503383810 0.502728320 0.433255540 C35 C 1.137485670 0.664975260 0.725806960 C36 C 1.198868170 0.587379310 0.767509510 C37 C 1.056347140 0.476402170 0.712441460 H1 H 0.686397530 0.470160350 0.529088740 H2 H 0.617300210 0.821289970 0.444331020 H3 H 0.868199690 0.461503750 0.620881520 H4 H 1.012017820 0.802481980 0.643582000 H5 H 0.869817790 1.078392160 0.476363150 H6 H 0.860616060 0.703887460 0.458894910 H7 H 0.822019690 1.126954470 0.559316990 H8 H 0.756879600 0.809316750 0.639000690 H9 H 0.919515280 1.086104390 0.395297250 H10 H 0.910101580 0.716856370 0.378643930 H11 H 0.719662020 0.910295580 0.709022950 H12 H 0.783620470 1.224103980 0.630972610 H13 H 0.737521550 1.221493360 0.706617470 H14 H 0.956040320 0.999591810 0.327662480 H15 H 1.191796660 0.438176520 0.785377720 H16 H 1.029943570 0.401097760 0.710089690 H17 H 1.170590110 0.737669550 0.731863670 H18 H 0.361117640 0.477719970 0.365971730 H19 H 0.513342290 0.425692920 0.449262720 H20 H 0.446432870 0.772149670 0.366257540 N1 N 0.937636120 0.959012230 0.354412040 N2 N 0.744451030 1.155205800 0.689475870 N3 N 0.414998630 0.528864430 0.385477740 N4 N 1.149445310 0.493904140 0.756302990 O1 O 0.700828370 1.084344370 0.755131030 O2 O 0.958922050 0.822196600 0.307411160 O3 O 0.302757320 0.638575930 0.313834650 O4 O 1.284104890 0.591858130 0.809317120 #END data_SH1_01550 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5347 _cell_length_b 14.4573 _cell_length_c 29.2201 _cell_angle_alpha 90.0 _cell_angle_beta 62.8636 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301314110 0.194456780 0.056050320 C2 C 0.244521540 0.290446270 0.072584590 C3 C 0.118874490 0.281908470 0.108409320 C4 C 0.050824080 0.359400110 0.128089150 C5 C 0.104549740 0.448579760 0.113054880 C6 C 0.230957940 0.457710500 0.077016970 C7 C 0.298724700 0.373947120 0.057401540 C8 C 0.194683890 0.130202850 0.086256650 C9 C 0.088358790 0.183786250 0.116783900 C10 C -0.017392880 0.140042120 0.146811990 C11 C -0.022088050 0.041341560 0.147816660 C12 C 0.084563320 -0.013044230 0.117193080 C13 C 0.193735560 0.036361130 0.086203100 C14 C 0.358586460 0.179153140 -0.002267960 C15 C 0.484066240 0.156462880 -0.021894770 C16 C 0.552478810 0.140032910 -0.073191710 C17 C 0.499287310 0.145411330 -0.107153080 C18 C 0.373049430 0.168205490 -0.087674010 C19 C 0.304891810 0.184908770 -0.033327140 C20 C 0.407475460 0.178047240 0.067630860 C21 C 0.514003990 0.155788970 0.020906360 C22 C 0.619410830 0.138529040 0.022492150 C23 C 0.623553540 0.142637110 0.070480400 C24 C 0.516696060 0.164993370 0.117664380 C25 C 0.407894860 0.182585360 0.113926580 C26 C 0.521691030 0.168801710 0.163937050 C27 C 0.629126000 0.151517460 0.168415810 C28 C 0.727781700 0.125818590 0.074326180 C29 C 0.322418670 0.173228140 -0.120894910 C30 C 0.388801800 0.156841930 -0.175084550 C31 C 0.564265690 0.129434210 -0.159391020 C32 C 0.282100210 0.544408010 0.062706330 C33 C 0.216111960 0.628534950 0.081813040 C34 C 0.039943680 0.529297260 0.131756760 C35 C 0.079040320 -0.108600580 0.118448770 C36 C -0.028769650 -0.158979350 0.149045320 C37 C -0.126675760 -0.006523560 0.177498130 H1 H -0.043735370 0.354860950 0.155056040 H2 H 0.393119500 0.379415010 0.030488680 H3 H -0.098517880 0.178694090 0.170097260 H4 H 0.274169640 -0.003049090 0.063110930 H5 H 0.646924460 0.122865930 -0.088898280 H6 H 0.210619640 0.202006770 -0.018110240 H7 H 0.700677910 0.121658790 -0.012053380 H8 H 0.327311370 0.199354910 0.148719130 H9 H 0.658745600 0.112043540 -0.177190410 H10 H 0.228544140 0.190133670 -0.106790290 H11 H 0.442676460 0.185379810 0.199278660 H12 H 0.811516210 0.108686280 0.041157250 H13 H 0.805830010 0.117766030 0.122438610 H14 H 0.560175440 0.123160190 -0.228655450 H15 H -0.205495490 -0.133897880 0.199554440 H16 H -0.210291570 0.028393370 0.201475810 H17 H 0.157897670 -0.149728870 0.095802490 H18 H 0.044800730 0.671031420 0.130837840 H19 H -0.054628590 0.528979340 0.158742360 H20 H 0.376103650 0.551972890 0.035910960 N1 N 0.511900430 0.134962960 -0.190443050 N2 N 0.729090420 0.130175370 0.119979550 N3 N 0.092804450 0.612272730 0.116945300 N4 N -0.128493920 -0.099410060 0.177706300 O1 O 0.644125260 0.152897770 0.206897850 O2 O 0.353931230 0.159328500 -0.207882280 O3 O 0.251455720 0.708315820 0.071991350 O4 O -0.044242210 -0.242612920 0.153176130 #END data_SH1_01551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3886 _cell_length_b 30.533 _cell_length_c 20.038 _cell_angle_alpha 90.0 _cell_angle_beta 27.0474 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422160410 0.616581920 0.823249430 C2 C 0.613030580 0.651543610 0.702404920 C3 C 0.573362580 0.692051900 0.758317920 C4 C 0.723583190 0.727686050 0.668435650 C5 C 0.919370570 0.724629460 0.519371180 C6 C 0.960417660 0.683965870 0.462326150 C7 C 0.797049960 0.647380080 0.561481160 C8 C 0.269277510 0.641451990 0.954126150 C9 C 0.362882960 0.685871750 0.912452340 C10 C 0.253050180 0.713868880 1.013010160 C11 C 0.045844220 0.698975160 1.159068250 C12 C -0.049384180 0.654312730 1.201803830 C13 C 0.072862600 0.626118590 1.091782880 C14 C 0.251738930 0.598126860 0.853591200 C15 C 0.283606910 0.551221400 0.832678580 C16 C 0.148875660 0.528079190 0.854067580 C17 C -0.023078830 0.550492470 0.897102670 C18 C -0.056150810 0.597696160 0.918366330 C19 C 0.090243820 0.620559790 0.894423810 C20 C 0.554664200 0.575204890 0.782835030 C21 C 0.469105780 0.537185590 0.789346840 C22 C 0.563577920 0.496700240 0.757191060 C23 C 0.746848200 0.492238220 0.717224190 C24 C 0.833847170 0.530355670 0.710440950 C25 C 0.728432380 0.572268270 0.745349260 C26 C 1.011431560 0.525671930 0.671591700 C27 C 1.118491430 0.484239790 0.636473590 C28 C 0.848841110 0.452072640 0.683557970 C29 C -0.223193990 0.619082750 0.960062950 C30 C -0.370473050 0.596891020 0.984386380 C31 C -0.164262850 0.528719100 0.920287670 C32 C 1.150548130 0.681357870 0.317790060 C33 C 1.314976150 0.717410940 0.217490060 C34 C 1.076913310 0.759652560 0.423582030 C35 C -0.250144590 0.640219360 1.343544140 C36 C -0.374195330 0.667796640 1.454519740 C37 C -0.072405490 0.725896610 1.265254700 H1 H 0.697672360 0.758486390 0.707754750 H2 H 0.824888020 0.616789270 0.520857330 H3 H 0.319806750 0.747388460 0.984478580 H4 H 0.004395350 0.592703230 1.121663760 H5 H 0.169372750 0.492831290 0.839074460 H6 H 0.068075780 0.655771960 0.909749020 H7 H 0.502426060 0.467630760 0.761271040 H8 H 0.791058170 0.601058940 0.740887660 H9 H -0.151596710 0.493581940 0.906987790 H10 H -0.249227860 0.654206580 0.976192800 H11 H 1.077459120 0.553830680 0.666208200 H12 H 0.794936200 0.421976580 0.685791540 H13 H 1.094732400 0.419290280 0.621784730 H14 H -0.427268930 0.534430110 0.977468320 H15 H -0.352449490 0.730958670 1.478889680 H16 H -0.013911770 0.759625000 1.243053380 H17 H -0.322471860 0.607043530 1.376482870 H18 H 1.374084040 0.781670190 0.214503180 H19 H 1.059829750 0.791161110 0.456727840 H20 H 1.182698550 0.651247500 0.274233650 N1 N -0.324631140 0.550640880 0.960736710 N2 N 1.021011610 0.448838690 0.646286930 N3 N 1.259566770 0.755850150 0.283897400 N4 N -0.266937590 0.711012030 1.401807360 O1 O 1.275297060 0.476189760 0.600980630 O2 O -0.522639760 0.612217530 1.021086880 O3 O 1.487915510 0.718921550 0.088532180 O4 O -0.551767510 0.659012460 1.582253750 #END data_SH1_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 17.6424 _cell_length_b 23.7028 _cell_length_c 19.9542 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.510156340 0.310357670 0.495589370 C2 C 0.568762940 0.325550200 0.441764800 C3 C 0.537323760 0.365970570 0.395236320 C4 C 0.580179730 0.385327320 0.343064790 C5 C 0.655993440 0.365398630 0.334864490 C6 C 0.688018630 0.324718870 0.381498250 C7 C 0.640534050 0.305651410 0.435621120 C8 C 0.441900130 0.346416040 0.474825710 C9 C 0.459643230 0.378750350 0.415483030 C10 C 0.406521600 0.413898290 0.388329550 C11 C 0.333600580 0.418443650 0.418904130 C12 C 0.315337580 0.386029270 0.478638180 C13 C 0.373271930 0.349607980 0.505272290 C14 C 0.492398260 0.247069520 0.498657420 C15 C 0.508044970 0.225291880 0.564855870 C16 C 0.496104040 0.169541880 0.578617730 C17 C 0.468140810 0.133076120 0.527303120 C18 C 0.452260490 0.154697730 0.460560410 C19 C 0.465798940 0.213742600 0.448629140 C20 C 0.537585070 0.322397140 0.567109900 C21 C 0.535717100 0.271417110 0.606771170 C22 C 0.557969810 0.272656740 0.672323050 C23 C 0.583008210 0.324504260 0.701262960 C24 C 0.585039260 0.375982490 0.661653350 C25 C 0.561000520 0.372432670 0.592839410 C26 C 0.609395180 0.425971530 0.690168400 C27 C 0.633535250 0.430328040 0.758548940 C28 C 0.606175740 0.328191110 0.767327880 C29 C 0.425187000 0.119020980 0.411226610 C30 C 0.411372580 0.060153740 0.422152810 C31 C 0.455011450 0.076325250 0.538446900 C32 C 0.761501620 0.305686860 0.373095900 C33 C 0.809607170 0.324172030 0.319550470 C34 C 0.701890450 0.383548470 0.282982250 C35 C 0.244545160 0.390746660 0.507857400 C36 C 0.186173690 0.426761060 0.482077040 C37 C 0.277707010 0.453346190 0.393560910 H1 H 0.557894560 0.415688180 0.307428590 H2 H 0.663465140 0.275318750 0.470889920 H3 H 0.418432330 0.438638830 0.343785150 H4 H 0.360668960 0.325110060 0.549793610 H5 H 0.507413500 0.152140800 0.627928430 H6 H 0.454284150 0.230613370 0.399152710 H7 H 0.557099000 0.234953620 0.703183850 H8 H 0.562126010 0.410400150 0.562538060 H9 H 0.465266120 0.056662380 0.586630360 H10 H 0.413180930 0.134688340 0.361387490 H11 H 0.611126270 0.464524910 0.661127500 H12 H 0.606507150 0.291964440 0.800457290 H13 H 0.646347500 0.379838930 0.841672790 H14 H 0.419232880 0.001483100 0.497846060 H15 H 0.168999910 0.482463520 0.404448300 H16 H 0.286391640 0.478991850 0.349261990 H17 H 0.230373660 0.366807610 0.552325000 H18 H 0.806220760 0.377608520 0.238328690 H19 H 0.682681430 0.413783980 0.245954980 H20 H 0.785882870 0.275413170 0.407521520 N1 N 0.428680540 0.043000340 0.489240910 N2 N 0.629470020 0.377527370 0.793239920 N3 N 0.773004870 0.364084440 0.276478420 N4 N 0.209605330 0.456797800 0.423358210 O1 O 0.656001710 0.471851770 0.788916190 O2 O 0.387739000 0.024862550 0.382713950 O3 O 0.874877730 0.310407250 0.307219420 O4 O 0.122077690 0.434285680 0.503471150 #END data_SH1_01553 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 8.9263 _cell_length_b 24.4152 _cell_length_c 43.2657 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779568060 0.258805320 0.874881490 C2 C 0.726573690 0.318536960 0.875832590 C3 C 0.749164630 0.341280370 0.906307940 C4 C 0.709408620 0.394265530 0.912267240 C5 C 0.645582860 0.426896120 0.888251880 C6 C 0.622518380 0.404283930 0.857522320 C7 C 0.666297950 0.348255880 0.852434650 C8 C 0.834822920 0.249871580 0.908066140 C9 C 0.815458400 0.299235570 0.926045100 C10 C 0.857617020 0.300272130 0.956390100 C11 C 0.920745290 0.252398190 0.970164170 C12 C 0.940571690 0.202566550 0.952211980 C13 C 0.894346060 0.203596970 0.920340320 C14 C 0.656297670 0.218555300 0.865193150 C15 C 0.702018110 0.188283170 0.838093790 C16 C 0.608392180 0.150043520 0.825522360 C17 C 0.465545310 0.140232630 0.839306330 C18 C 0.418775150 0.170541830 0.866584710 C19 C 0.521510370 0.210379410 0.878932030 C20 C 0.900579840 0.248269090 0.850428430 C21 C 0.851598390 0.206479310 0.829052110 C22 C 0.942787330 0.190722760 0.805307750 C23 C 1.086332680 0.215760100 0.801774090 C24 C 1.136387330 0.257846570 0.823199590 C25 C 1.036135240 0.272978920 0.847824380 C26 C 1.275614400 0.281837360 0.819566140 C27 C 1.376903300 0.267320850 0.795206780 C28 C 1.183140260 0.201409430 0.778168960 C29 C 0.280197760 0.160720680 0.879754570 C30 C 0.176459280 0.121250830 0.867795950 C31 C 0.366364550 0.102020050 0.827559390 C32 C 0.560602120 0.436237300 0.834430010 C33 C 0.516341800 0.492062450 0.839055250 C34 C 0.603295420 0.480736580 0.892991760 C35 C 1.001834840 0.156429470 0.965775620 C36 C 1.048486210 0.154623840 0.997453840 C37 C 0.965352230 0.251143740 1.000766290 H1 H 0.725214540 0.412315680 0.934960140 H2 H 0.649938190 0.330702910 0.829660800 H3 H 0.844257480 0.336831570 0.970394450 H4 H 0.908275740 0.166809620 0.906594950 H5 H 0.640074430 0.126760780 0.805175380 H6 H 0.488535090 0.233376940 0.899265540 H7 H 0.908630580 0.159431140 0.788940820 H8 H 1.071582760 0.304288980 0.864026060 H9 H 0.391968880 0.077607070 0.807319440 H10 H 0.244310820 0.183052380 0.900061200 H11 H 1.313945370 0.313200610 0.835384230 H12 H 1.155024640 0.170470090 0.761172480 H13 H 1.387712440 0.214890010 0.758035530 H14 H 0.160748780 0.065568480 0.832239890 H15 H 1.056764150 0.204979520 1.035554910 H16 H 0.954681000 0.286385300 1.015832980 H17 H 1.017073270 0.119130580 0.952619520 H18 H 0.512858780 0.549881450 0.873653570 H19 H 0.616432810 0.500880410 0.915145500 H20 H 0.542964400 0.419806260 0.811478420 N1 N 0.232694870 0.093634630 0.841000530 N2 N 1.317530970 0.225649980 0.775396330 N3 N 0.543507040 0.510478760 0.869975570 N4 N 1.024420220 0.205533940 1.013120760 O1 O 1.501592080 0.285566580 0.789750180 O2 O 0.052042950 0.109186270 0.877402210 O3 O 0.460978030 0.523983750 0.820545100 O4 O 1.103548750 0.116525200 1.011812820 #END data_SH1_01554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3984 _cell_length_b 15.7929 _cell_length_c 25.2894 _cell_angle_alpha 90.0 _cell_angle_beta 58.4438 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.769261020 0.229677130 0.888328290 C2 C 0.690262990 0.151518370 0.894228100 C3 C 0.563029150 0.160094290 0.947121750 C4 C 0.476452320 0.097270260 0.960960930 C5 C 0.512461380 0.023326470 0.922922890 C6 C 0.640346840 0.014255510 0.869610140 C7 C 0.727975320 0.082239760 0.857015440 C8 C 0.673554600 0.283791790 0.943498880 C9 C 0.552795290 0.241092050 0.977289560 C10 C 0.453574370 0.278346890 1.028400810 C11 C 0.469989090 0.359499030 1.048119630 C12 C 0.591256890 0.402853560 1.014340570 C13 C 0.692780310 0.360900920 0.960813000 C14 C 0.888278490 0.208417250 0.889875420 C15 C 0.999999840 0.238344170 0.834075400 C16 C 1.116856250 0.225933070 0.825870180 C17 C 1.127766850 0.183337380 0.872665900 C18 C 1.015738900 0.153046610 0.928949960 C19 C 0.894849270 0.167696330 0.935348950 C20 C 0.824946360 0.274967240 0.825699160 C21 C 0.961219980 0.279092340 0.794776890 C22 C 1.030164680 0.317026290 0.738013440 C23 C 0.966829550 0.352435970 0.709554740 C24 C 0.829701200 0.348523030 0.740400380 C25 C 0.761434520 0.307892080 0.800144020 C26 C 0.769302740 0.383005910 0.712426380 C27 C 0.835624740 0.423677550 0.653000330 C28 C 1.031860050 0.391540480 0.652175780 C29 C 1.027358490 0.111874680 0.973983700 C30 C 1.146832300 0.096709800 0.968438200 C31 C 1.243606900 0.169078010 0.866800430 C32 C 0.674243120 -0.057620880 0.833078320 C33 C 0.588366700 -0.125927870 0.844881850 C34 C 0.428736850 -0.042195560 0.934775740 C35 C 0.606139100 0.481435920 1.033828530 C36 C 0.506226440 0.524170310 1.086975600 C37 C 0.372851210 0.400124890 1.099498590 H1 H 0.380293470 0.102174200 1.000427720 H2 H 0.823759940 0.076577870 0.817446390 H3 H 0.361915220 0.247601640 1.054584750 H4 H 0.783894850 0.392276550 0.935048950 H5 H 1.202232280 0.247793490 0.784381080 H6 H 0.810263290 0.145542880 0.977012490 H7 H 1.132608750 0.320950960 0.713822400 H8 H 0.659113930 0.304391210 0.823839580 H9 H 1.331892000 0.189476660 0.826440090 H10 H 0.944576920 0.089085800 1.016047900 H11 H 0.667281550 0.380430830 0.734987180 H12 H 1.134070380 0.397294380 0.625921480 H13 H 1.018217920 0.452815610 0.584451030 H14 H 1.336304140 0.118655490 0.906880630 H15 H 0.319294930 0.505754680 1.154685790 H16 H 0.279444800 0.372474850 1.127377180 H17 H 0.696001200 0.514244180 1.009017820 H18 H 0.403247890 -0.158717920 0.907237470 H19 H 0.331655560 -0.040759120 0.973486150 H20 H 0.769176260 -0.065001860 0.793291750 N1 N 1.251066600 0.128832950 0.911566530 N2 N 0.969827230 0.424296770 0.626495260 N3 N 0.465196400 -0.111033460 0.898211630 N4 N 0.390963910 0.476468100 1.116990520 O1 O 0.792712600 0.456137910 0.623984090 O2 O 1.168498430 0.061319910 1.004878330 O3 O 0.607516440 -0.191921780 0.816052240 O4 O 0.508328560 0.593076820 1.108382310 #END data_SH1_01555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8861 _cell_length_b 12.3465 _cell_length_c 41.3836 _cell_angle_alpha 90.0 _cell_angle_beta 84.516 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.765972410 0.956557970 0.625201440 C2 C 0.638567680 1.040426190 0.630235930 C3 C 0.688963730 1.143830670 0.616906650 C4 C 0.592749860 1.230370080 0.618785170 C5 C 0.442562670 1.217960330 0.633963500 C6 C 0.391045580 1.114130510 0.647432140 C7 C 0.496773430 1.025499120 0.644827750 C8 C 0.894489260 1.023113290 0.607576160 C9 C 0.845669600 1.133227890 0.603029400 C10 C 0.943072770 1.206664460 0.587760850 C11 C 1.092931050 1.173944500 0.576364320 C12 C 1.142860460 1.063254820 0.580854680 C13 C 1.035924280 0.989022360 0.597090850 C14 C 0.807869120 0.905912220 0.656975550 C15 C 0.790535010 0.789631200 0.656039670 C16 C 0.822034680 0.728234440 0.682014490 C17 C 0.872051650 0.779605460 0.709994190 C18 C 0.889768970 0.896599680 0.711108720 C19 C 0.855101600 0.957611820 0.683117380 C20 C 0.722921630 0.856778750 0.606017790 C21 C 0.738513350 0.759545180 0.624836940 C22 C 0.705731310 0.660972570 0.612259250 C23 C 0.656107160 0.654734640 0.580497340 C24 C 0.640152730 0.752252100 0.561414170 C25 C 0.676130290 0.854097430 0.575766030 C26 C 0.591988050 0.745307040 0.530679610 C27 C 0.555655420 0.644704760 0.515994870 C28 C 0.621363070 0.557159720 0.566576640 C29 C 0.938291450 0.945538930 0.738324130 C30 C 0.973312980 0.886180180 0.766408140 C31 C 0.905547310 0.721456400 0.736956660 C32 C 0.245368280 1.102989570 0.662084280 C33 C 0.138564140 1.190247760 0.664905880 C34 C 0.340472510 1.302778170 0.636542850 C35 C 1.288233480 1.032405910 0.569722160 C36 C 1.396227810 1.105120960 0.553513360 C37 C 1.196185090 1.244861380 0.560754290 H1 H 0.627840300 1.308891660 0.608963100 H2 H 0.460331960 0.947462210 0.654733890 H3 H 0.909179710 1.289850890 0.584043930 H4 H 1.071165570 0.906140180 0.600656660 H5 H 0.809922520 0.640760300 0.681919930 H6 H 0.867643390 1.044951190 0.683513390 H7 H 0.716517140 0.586742120 0.625898730 H8 H 0.664911680 0.927672310 0.561889110 H9 H 0.895549300 0.634050120 0.738222720 H10 H 0.951860920 1.032555780 0.739400490 H11 H 0.579732080 0.817393640 0.516274130 H12 H 0.630018280 0.480558820 0.579048720 H13 H 0.549690390 0.481871500 0.526644790 H14 H 0.976662670 0.728682650 0.782590070 H15 H 1.411328660 1.264354780 0.538877600 H16 H 1.168659230 1.328772200 0.556381900 H17 H 1.326528640 0.950222120 0.572941050 H18 H 0.125851390 1.351364440 0.652731860 H19 H 0.369217020 1.382880270 0.627186660 H20 H 0.205890840 1.026064520 0.672185030 N1 N 0.952391200 0.771910490 0.762947360 N2 N 0.574911770 0.553690150 0.536649910 N3 N 0.199878030 1.288795240 0.650950600 N4 N 1.336434530 1.211862610 0.550282260 O1 O 0.512383550 0.628796930 0.489247820 O2 O 1.016707270 0.920381570 0.791624510 O3 O 0.008008460 1.189935410 0.677231900 O4 O 1.526645480 1.087145660 0.542723970 #END data_SH1_01556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.1284 _cell_length_b 19.8909 _cell_length_c 13.3316 _cell_angle_alpha 90.0 _cell_angle_beta 41.1954 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213775900 0.896582300 0.745565130 C2 C 0.179765900 0.959874380 0.841873500 C3 C 0.186300010 0.973635930 0.934726150 C4 C 0.159436440 1.028021940 1.029710580 C5 C 0.124971720 1.071017040 1.036569610 C6 C 0.118199640 1.057483250 0.943445200 C7 C 0.147397510 0.999558930 0.845258330 C8 C 0.240423940 0.875674780 0.793342280 C9 C 0.223446020 0.922080430 0.905001670 C10 C 0.242480170 0.912767710 0.963254340 C11 C 0.279147100 0.857050830 0.913178890 C12 C 0.296412820 0.810137720 0.800830540 C13 C 0.275185890 0.822174150 0.743014460 C14 C 0.176026680 0.841696820 0.773116700 C15 C 0.197296580 0.824707080 0.632251770 C16 C 0.169858070 0.776686840 0.630995400 C17 C 0.120191100 0.743515710 0.769381730 C18 C 0.098539070 0.760350100 0.911589670 C19 C 0.128987860 0.811291640 0.906815890 C20 C 0.258884380 0.909099690 0.573920490 C21 C 0.248032020 0.865981910 0.510277720 C22 C 0.283279650 0.868960590 0.358312040 C23 C 0.330749850 0.914829500 0.263152570 C24 C 0.341939660 0.958380080 0.326404060 C25 C 0.303541890 0.953291900 0.487165500 C26 C 0.388028170 1.002630150 0.233239170 C27 C 0.426698340 1.008411200 0.073034710 C28 C 0.367785750 0.919961170 0.108659020 C29 C 0.050405840 0.727917710 1.044974260 C30 C 0.019537490 0.677106240 1.051968570 C31 C 0.090756790 0.694537690 0.774720040 C32 C 0.084718120 1.099438380 0.950967770 C33 C 0.055335440 1.157304430 1.047977150 C34 C 0.096815330 1.126730380 1.130648610 C35 C 0.331942020 0.756344460 0.753100890 C36 C 0.353491350 0.743548290 0.809332780 C37 C 0.299675190 0.845209590 0.968286380 H1 H 0.163655090 1.039456250 1.100617120 H2 H 0.142843340 0.988683360 0.774977540 H3 H 0.230353240 0.946900010 1.047233110 H4 H 0.287610610 0.787709650 0.659161970 H5 H 0.184967620 0.763010190 0.526710290 H6 H 0.113459760 0.824508130 1.011771680 H7 H 0.276057540 0.837116700 0.307715870 H8 H 0.311224900 0.985374060 0.536328700 H9 H 0.103868220 0.678858490 0.674276140 H10 H 0.033941260 0.740068990 1.151429190 H11 H 0.396736220 1.035265630 0.279169780 H12 H 0.362673700 0.889470390 0.052017370 H13 H 0.439005100 0.966998290 -0.091190710 H14 H 0.022856630 0.628340050 0.909381040 H15 H 0.348945080 0.784098880 0.960129100 H16 H 0.288992230 0.877571530 1.052176030 H17 H 0.345046940 0.721133520 0.669533360 H18 H 0.044198050 1.207006890 1.204047020 H19 H 0.099472260 1.140579940 1.203861170 H20 H 0.079396790 1.089818240 0.882134520 N1 N 0.044153100 0.664153280 0.906522180 N2 N 0.412098990 0.963569470 0.021858500 N3 N 0.064667840 1.166305100 1.134807660 N4 N 0.334117100 0.792393200 0.919133750 O1 O 0.468494970 1.045364920 -0.019773730 O2 O -0.023156380 0.645311630 1.162299660 O3 O 0.024843010 1.197653990 1.063986390 O4 O 0.384869150 0.698041760 0.775821420 #END data_SH1_01557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8435 _cell_length_b 34.193 _cell_length_c 21.7116 _cell_angle_alpha 90.0 _cell_angle_beta 43.0738 _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 0.377850660 0.610338290 0.359145640 C2 C 0.547164800 0.643194840 0.299061170 C3 C 0.697027960 0.633221980 0.205035820 C4 C 0.861737910 0.658547930 0.139651440 C5 C 0.884684200 0.694815160 0.164796660 C6 C 0.734459500 0.705051630 0.259295420 C7 C 0.563716720 0.677365090 0.325566480 C8 C 0.447040170 0.580541330 0.289391790 C9 C 0.635709720 0.594858360 0.199114670 C10 C 0.724650230 0.572784520 0.126415660 C11 C 0.630161660 0.535597400 0.140227580 C12 C 0.440265150 0.520997540 0.230894290 C13 C 0.352778670 0.545372620 0.305199240 C14 C 0.379979590 0.593596060 0.424043290 C15 C 0.163671740 0.597343700 0.516205830 C16 C 0.128699470 0.584214100 0.585230230 C17 C 0.306784450 0.566818140 0.565720310 C18 C 0.524936620 0.562945860 0.473125290 C19 C 0.553165980 0.577241800 0.402857210 C20 C 0.137214470 0.624031890 0.424088010 C21 C 0.015019850 0.615981940 0.516233630 C22 C -0.203624800 0.625882430 0.585294960 C23 C -0.310162670 0.644181800 0.565843360 C24 C -0.188237170 0.652373580 0.473267820 C25 C 0.041727790 0.641363940 0.402956670 C26 C -0.292997830 0.670111740 0.455171850 C27 C -0.521676930 0.681280610 0.524234260 C28 C -0.530995860 0.654830580 0.633075340 C29 C 0.696268600 0.546050290 0.454969640 C30 C 0.671352530 0.531659450 0.523988620 C31 C 0.280731990 0.553025920 0.632909600 C32 C 0.758151430 0.740248960 0.282915880 C33 C 0.927025120 0.768166660 0.217934060 C34 C 1.048342690 0.721531990 0.101465620 C35 C 0.350011160 0.484943680 0.243521300 C36 C 0.434791370 0.460277360 0.170424130 C37 C 0.713441980 0.512044110 0.069139460 H1 H 0.976441880 0.651748220 0.068557890 H2 H 0.450157000 0.684504760 0.396369570 H3 H 0.866331020 0.582873500 0.057927720 H4 H 0.211201470 0.534962160 0.373296050 H5 H -0.032196850 0.586687620 0.655029910 H6 H 0.714717240 0.574603830 0.333397390 H7 H -0.299089030 0.620152120 0.655081460 H8 H 0.135277490 0.647242280 0.333510720 H9 H 0.124033470 0.554716980 0.703701480 H10 H 0.859264390 0.543025920 0.386290280 H11 H -0.203763070 0.676338650 0.386508550 H12 H -0.634307330 0.649835680 0.703857520 H13 H -0.788776370 0.679717370 0.662495700 H14 H 0.430610890 0.526768020 0.662241870 H15 H 0.683322680 0.460127680 0.031645580 H16 H 0.854478170 0.520599130 -0.000581940 H17 H 0.208671820 0.473805870 0.310721110 H18 H 1.186437660 0.774826330 0.080204620 H19 H 1.167355780 0.716311430 0.029618610 H20 H 0.647221760 0.748151770 0.353052710 N1 N 0.451178990 0.536788760 0.612601860 N2 N -0.626956720 0.672012220 0.612824740 N3 N 1.066074760 0.755429980 0.127047150 N4 N 0.621227850 0.477189390 0.084112790 O1 O -0.630957080 0.696991980 0.516365210 O2 O 0.809639640 0.516323420 0.516068240 O3 O 0.963606770 0.799924960 0.230759130 O4 O 0.369231590 0.428146790 0.173388870 #END data_SH1_01558 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.0537 _cell_length_b 15.8565 _cell_length_c 25.3176 _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 0.257443560 0.982629950 0.938860670 C2 C 0.182627370 1.003036300 0.908923970 C3 C 0.175722330 1.074516090 0.872003080 C4 C 0.113020680 1.103443680 0.841115100 C5 C 0.054560930 1.062690490 0.845562750 C6 C 0.061119000 0.990711640 0.882633370 C7 C 0.128294130 0.962686910 0.914262350 C8 C 0.292517890 1.050087960 0.915093360 C9 C 0.243011700 1.103324010 0.875777860 C10 C 0.263450150 1.167842620 0.849552830 C11 C 0.333833590 1.182239460 0.861224320 C12 C 0.383949820 1.128916450 0.900745620 C13 C 0.359801750 1.061808810 0.927261030 C14 C 0.278225390 0.985073530 1.003042940 C15 C 0.306042530 0.904715240 1.026681710 C16 C 0.327851440 0.893077450 1.083481540 C17 C 0.322987160 0.960652810 1.119196990 C18 C 0.295050240 1.041708410 1.095704300 C19 C 0.272784750 1.050732930 1.035609010 C20 C 0.276388090 0.892308640 0.928376450 C21 C 0.304915260 0.847910920 0.980960760 C22 C 0.325329850 0.766084760 0.981269970 C23 C 0.318293980 0.724886220 0.929442750 C24 C 0.289628770 0.769171480 0.876355400 C25 C 0.268910390 0.855299350 0.878310570 C26 C 0.283031700 0.728679690 0.826398620 C27 C 0.303355230 0.643007970 0.823614740 C28 C 0.338092760 0.642167440 0.927282080 C29 C 0.290571810 1.106740350 1.130668840 C30 C 0.312457730 1.098946650 1.190558950 C31 C 0.344291220 0.952388140 1.176951340 C32 C 0.004173950 0.951707030 0.886633340 C33 C -0.063077470 0.978692960 0.855497390 C34 C -0.010099130 1.089306770 0.815296450 C35 C 0.451989360 1.143399590 0.911744930 C36 C 0.476977820 1.209860390 0.885772750 C37 C 0.357351860 1.246596880 0.835899010 H1 H 0.106469750 1.157013480 0.813079470 H2 H 0.134160740 0.909095700 0.942120760 H3 H 0.227279730 1.208726520 0.819850600 H4 H 0.396445070 1.021403900 0.956856150 H5 H 0.348938100 0.833333270 1.102283470 H6 H 0.251806030 1.110731540 1.017338940 H7 H 0.346912480 0.731344190 1.020196000 H8 H 0.247430330 0.889323060 0.839132060 H9 H 0.365733350 0.894277480 1.198018830 H10 H 0.269864250 1.167318390 1.113611550 H11 H 0.261760260 0.761067530 0.786654690 H12 H 0.359928300 0.604448890 0.964765430 H13 H 0.345503500 0.544374940 0.876734860 H14 H 0.354840330 1.010412330 1.251797270 H15 H 0.440634140 1.305981970 0.828927780 H16 H 0.323605450 1.289327200 0.805943970 H17 H 0.489702560 1.104082260 0.941088530 H18 H -0.111364160 1.069701160 0.797980300 H19 H -0.019682440 1.142380080 0.786696190 H20 H 0.008494380 0.898086400 0.914096440 N1 N 0.339115840 1.017026670 1.209536250 N2 N 0.330873160 0.604983970 0.877924220 N3 N -0.064193510 1.049780330 0.820308300 N4 N 0.423858650 1.258683650 0.847665520 O1 O 0.299992190 0.601043150 0.782276470 O2 O 0.310982540 1.151593640 1.225365100 O3 O -0.116695550 0.949369120 0.855625610 O4 O 0.535424550 1.228505620 0.892181840 #END data_SH1_01559 loop_ _symmetry_equiv_pos_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 14.5856 _cell_length_b 26.6653 _cell_length_c 11.2112 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780626680 0.337366740 0.055180310 C2 C 0.872627390 0.339170590 0.121287220 C3 C 0.859153700 0.329762140 0.246987230 C4 C 0.932525650 0.329651360 0.322706090 C5 C 1.022308280 0.338871350 0.276914230 C6 C 1.036395740 0.348367470 0.150503470 C7 C 0.956852100 0.348072430 0.074487560 C8 C 0.713187180 0.325925780 0.156550900 C9 C 0.761524090 0.321648580 0.268579410 C10 C 0.714269410 0.311511330 0.370974270 C11 C 0.617116880 0.305189620 0.366517980 C12 C 0.568004820 0.309441760 0.254086250 C13 C 0.620958320 0.320170080 0.148773520 C14 C 0.758374660 0.386011910 -0.011824190 C15 C 0.744861220 0.375862160 -0.137189420 C16 C 0.724274760 0.414147430 -0.213585870 C17 C 0.716223330 0.464086930 -0.168824370 C18 C 0.729725260 0.474585040 -0.042755140 C19 C 0.751300630 0.432944730 0.033999960 C20 C 0.778341270 0.298354430 -0.045300460 C21 C 0.757090760 0.322186700 -0.157689130 C22 C 0.751617570 0.294152570 -0.259418220 C23 C 0.767002570 0.241319870 -0.253917810 C24 C 0.788419130 0.217073630 -0.141119820 C25 C 0.793371010 0.248277410 -0.036532500 C26 C 0.803209480 0.165880700 -0.136783350 C27 C 0.798584230 0.134218820 -0.239900470 C28 C 0.762352540 0.211141990 -0.354055980 C29 C 0.721762900 0.523085400 -0.000326530 C30 C 0.700347520 0.564999660 -0.075331860 C31 C 0.695505430 0.504244170 -0.242084620 C32 C 1.123634230 0.357259610 0.107080520 C33 C 1.203606460 0.357705200 0.181339300 C34 C 1.098987350 0.339206600 0.349464510 C35 C 0.473908540 0.303247830 0.250756690 C36 C 0.420053570 0.292558350 0.354607140 C37 C 0.565860790 0.294885170 0.467357550 H1 H 0.924238500 0.322685730 0.417480790 H2 H 0.966045840 0.355078540 -0.020034250 H3 H 0.748957850 0.308111510 0.456243450 H4 H 0.585496690 0.323476600 0.064129080 H5 H 0.713804150 0.407516350 -0.308129960 H6 H 0.761610420 0.440061600 0.128279850 H7 H 0.735764080 0.311147120 -0.344937980 H8 H 0.809253900 0.230844690 0.048373280 H9 H 0.684342780 0.499862930 -0.337077500 H10 H 0.731672660 0.531302540 0.093346530 H11 H 0.819194670 0.147464380 -0.053286420 H12 H 0.746814990 0.226035010 -0.441690830 H13 H 0.773617540 0.139721930 -0.420074610 H14 H 0.673160150 0.580027050 -0.251855600 H15 H 0.437538230 0.281581540 0.534857360 H16 H 0.596777840 0.291088630 0.554785740 H17 H 0.436695670 0.306336580 0.167540100 H18 H 1.238419020 0.348166550 0.357759010 H19 H 1.094846750 0.332495460 0.444644990 H20 H 1.134871890 0.364366700 0.013147570 N1 N 0.688350420 0.550836800 -0.197546750 N2 N 0.777151890 0.161538130 -0.346273510 N3 N 1.182639380 0.347992080 0.303965570 N4 N 0.474537470 0.289114740 0.460546680 O1 O 0.810273400 0.088936950 -0.246792800 O2 O 0.691652920 0.609109240 -0.048074270 O3 O 1.283411520 0.365055130 0.153178680 O4 O 0.337266340 0.286388810 0.362402670 #END data_SH1_01560 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.2989 _cell_length_b 24.7237 _cell_length_c 32.2259 _cell_angle_alpha 90.0 _cell_angle_beta 49.777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191361480 0.629383660 0.078746710 C2 C 0.138761410 0.573296370 0.104543550 C3 C 0.182710030 0.558597010 0.133955640 C4 C 0.146925070 0.509972230 0.160163330 C5 C 0.066078370 0.473901900 0.158287250 C6 C 0.021466510 0.488423080 0.128766930 C7 C 0.061877960 0.540112690 0.101848140 C8 C 0.270034950 0.645138030 0.096567470 C9 C 0.263085870 0.602589460 0.129074750 C10 C 0.326605510 0.608321020 0.149253060 C11 C 0.399642780 0.656489400 0.138035950 C12 C 0.407077160 0.699484270 0.105348530 C13 C 0.338432210 0.691462620 0.085043570 C14 C 0.274361460 0.629188990 0.016866350 C15 C 0.218574830 0.665686350 0.001449790 C16 C 0.277357590 0.671719350 -0.052060610 C17 C 0.393915270 0.641812990 -0.092504330 C18 C 0.450628800 0.605007420 -0.077291320 C19 C 0.384936260 0.600098710 -0.020377990 C20 C 0.082256090 0.669904120 0.097016080 C21 C 0.100939200 0.690616230 0.050528370 C22 C 0.014371600 0.727451130 0.057657420 C23 C -0.094329600 0.745270660 0.111185880 C24 C -0.113761360 0.724603380 0.158167070 C25 C -0.019779960 0.685871510 0.148472470 C26 C -0.219373900 0.742124120 0.209834330 C27 C -0.313912090 0.780634740 0.220283570 C28 C -0.184948660 0.782461370 0.120768430 C29 C 0.563545860 0.576238980 -0.116782740 C30 C 0.630285830 0.580586380 -0.173610760 C31 C 0.457487220 0.646352350 -0.147237600 C32 C -0.056791840 0.453190710 0.127201220 C33 C -0.097996270 0.401588000 0.153731370 C34 C 0.026930360 0.424196160 0.184056560 C35 C 0.478072740 0.745972570 0.094730370 C36 C 0.547017780 0.754680910 0.114581440 C37 C 0.465804280 0.664436770 0.157415470 H1 H 0.178632140 0.497975580 0.182533880 H2 H 0.029538110 0.551626170 0.079638060 H3 H 0.322921070 0.576962290 0.173777370 H4 H 0.342877610 0.723092150 0.060590330 H5 H 0.237416870 0.698868660 -0.064701360 H6 H 0.425809880 0.572837590 -0.008271400 H7 H 0.026209520 0.743627110 0.023414600 H8 H -0.032690570 0.670021440 0.183023070 H9 H 0.422124180 0.672803010 -0.162202950 H10 H 0.606561160 0.548742570 -0.105893610 H11 H -0.234736810 0.726995370 0.245076410 H12 H -0.178086070 0.799953110 0.088181730 H13 H -0.352204910 0.825750420 0.178202850 H14 H 0.612916620 0.621298870 -0.224406300 H15 H 0.581927640 0.715637160 0.160587820 H16 H 0.465590850 0.634550180 0.182070190 H17 H 0.484234860 0.778216080 0.070446520 H18 H -0.077354790 0.354736780 0.200606150 H19 H 0.055576420 0.410107540 0.206959450 H20 H -0.090533050 0.463606320 0.105347160 N1 N 0.567004170 0.617726170 -0.184407270 N2 N -0.286295830 0.798500770 0.171560060 N3 N -0.049147900 0.391066680 0.181610390 N4 N 0.533747870 0.710161320 0.146233450 O1 O -0.410295580 0.798937180 0.263804820 O2 O 0.729831990 0.557376060 -0.211826360 O3 O -0.166497380 0.367402530 0.155137060 O4 O 0.612360060 0.793764630 0.107864630 #END data_SH1_01561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4025 _cell_length_b 17.7911 _cell_length_c 25.6091 _cell_angle_alpha 90.0 _cell_angle_beta 34.146 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424547720 0.157875340 0.234016860 C2 C 0.428341410 0.214950520 0.187504070 C3 C 0.555311520 0.192079670 0.093273710 C4 C 0.580008120 0.235136570 0.039013490 C5 C 0.479824370 0.302668380 0.075945580 C6 C 0.351790330 0.326041390 0.170725950 C7 C 0.330726020 0.278707150 0.225019940 C8 C 0.562904640 0.099977990 0.156286540 C9 C 0.637700660 0.121675670 0.074160000 C10 C 0.764187570 0.077743070 -0.003713940 C11 C 0.821736360 0.010463940 -0.003371640 C12 C 0.747054270 -0.011730630 0.079031870 C13 C 0.614207850 0.036494470 0.159256860 C14 C 0.466935520 0.192766500 0.268986940 C15 C 0.322006370 0.180017850 0.367705130 C16 C 0.332251340 0.206555760 0.413230150 C17 C 0.486660650 0.246830070 0.362742220 C18 C 0.633054420 0.259870990 0.263373450 C19 C 0.615715700 0.230765430 0.218680090 C20 C 0.239974040 0.123817660 0.323298470 C21 C 0.183026850 0.137800450 0.400962830 C22 C 0.021547390 0.112178140 0.487583040 C23 C -0.090173910 0.071632410 0.500782550 C24 C -0.033742750 0.057344910 0.422942870 C25 C 0.137563560 0.085516150 0.333104430 C26 C -0.142976010 0.018026390 0.436489000 C27 C -0.313867840 -0.010435600 0.525360020 C28 C -0.254866830 0.044431700 0.586898850 C29 C 0.782000860 0.298939270 0.215133610 C30 C 0.801649350 0.328329970 0.258406030 C31 C 0.504132950 0.274922460 0.405264190 C32 C 0.255466150 0.391550190 0.205810090 C33 C 0.274608210 0.439374250 0.152839850 C34 C 0.499447550 0.348377620 0.024149730 C35 C 0.803713060 -0.077003260 0.078628490 C36 C 0.935758020 -0.125698860 -0.000533270 C37 C 0.949302400 -0.036092150 -0.080207830 H1 H 0.674551920 0.219198380 -0.031976560 H2 H 0.235835770 0.295246490 0.295850430 H3 H 0.822452110 0.092790670 -0.066287870 H4 H 0.557026410 0.020842190 0.221340250 H5 H 0.225217530 0.197733840 0.487341920 H6 H 0.723561530 0.239957120 0.144609920 H7 H -0.024312260 0.121938480 0.547055220 H8 H 0.181861960 0.075385910 0.274242890 H9 H 0.401654090 0.267813090 0.478976650 H10 H 0.891704560 0.308946250 0.141162290 H11 H -0.102243310 0.007090070 0.379023610 H12 H -0.307455950 0.052492750 0.648672130 H13 H -0.477658260 -0.013237210 0.660628330 H14 H 0.662572740 0.332986890 0.387760480 H15 H 1.094448640 -0.132820420 -0.134528380 H16 H 1.012010060 -0.023900380 -0.144510910 H17 H 0.748985710 -0.094031830 0.139593050 H18 H 0.418674050 0.444746540 0.022236380 H19 H 0.591736640 0.335287120 -0.047015590 H20 H 0.159834410 0.409453250 0.276263390 N1 N 0.650909020 0.312603480 0.356047480 N2 N -0.357213790 0.006475160 0.597300440 N3 N 0.403442480 0.411605390 0.060673910 N4 N 1.000918140 -0.099058320 -0.077927550 O1 O -0.420968830 -0.045632370 0.545504240 O2 O 0.926028850 0.363431390 0.223154420 O3 O 0.197375930 0.498058370 0.176306070 O4 O 0.995718540 -0.184272150 -0.008894120 #END data_SH1_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 27.0355 _cell_length_b 13.4365 _cell_length_c 45.7955 _cell_angle_alpha 90.0 _cell_angle_beta 23.7824 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149807950 0.515511000 0.604935450 C2 C 0.148236220 0.610621630 0.624297880 C3 C 0.130298630 0.696774220 0.615597900 C4 C 0.125968640 0.789627540 0.630038460 C5 C 0.139259680 0.800901420 0.653700480 C6 C 0.157336090 0.714531880 0.662582280 C7 C 0.161203200 0.618356950 0.646670430 C8 C 0.130857020 0.556554070 0.584250180 C9 C 0.119648550 0.663666610 0.591080030 C10 C 0.102155540 0.715611990 0.575229950 C11 C 0.095038740 0.663487660 0.551955780 C12 C 0.106241080 0.555687440 0.544955470 C13 C 0.124591620 0.504449330 0.562301480 C14 C 0.268365080 0.455127060 0.544214390 C15 C 0.240944470 0.355528490 0.568967590 C16 C 0.333796080 0.288957400 0.523233290 C17 C 0.457694940 0.318392240 0.451049020 C18 C 0.485987920 0.418508370 0.425756230 C19 C 0.384876540 0.485816790 0.476051240 C20 C 0.051760800 0.439747400 0.666993610 C21 C 0.108310450 0.346111890 0.644150450 C22 C 0.037284040 0.267904520 0.691310770 C23 C -0.092773050 0.279312090 0.763086950 C24 C -0.150334530 0.373330730 0.786460050 C25 C -0.071442870 0.453413930 0.734712600 C26 C -0.276375240 0.383590690 0.856098680 C27 C -0.356367870 0.304755760 0.908347700 C28 C -0.169052120 0.202679210 0.813047860 C29 C 0.606296780 0.446251660 0.355740310 C30 C 0.708116100 0.380319970 0.304921540 C31 C 0.555220640 0.254088850 0.402476010 C32 C 0.170120790 0.726278330 0.685520040 C33 C 0.166530010 0.821369690 0.701608120 C34 C 0.135633580 0.893074600 0.669068730 C35 C 0.099204900 0.505932120 0.522376430 C36 C 0.080982740 0.555636150 0.504874070 C37 C 0.077437950 0.712272130 0.535205870 H1 H 0.112594040 0.855525210 0.623930330 H2 H 0.174605530 0.553101880 0.652992000 H3 H 0.093455050 0.796082630 0.579921730 H4 H 0.133150780 0.424051950 0.557393820 H5 H 0.315637590 0.213712370 0.540502930 H6 H 0.404225960 0.560789170 0.458142990 H7 H 0.077505420 0.196805210 0.675487980 H8 H -0.112754490 0.524070610 0.751183830 H9 H 0.542597210 0.178180800 0.416704780 H10 H 0.628346620 0.520582310 0.336374840 H11 H -0.320138400 0.453249340 0.874041450 H12 H -0.134049710 0.130158540 0.800285160 H13 H -0.346283410 0.158975880 0.916458410 H14 H 0.741740220 0.236195090 0.299673340 H15 H 0.058197270 0.697675450 0.501281680 H16 H 0.068163380 0.792443320 0.538885240 H17 H 0.107428600 0.425710070 0.516986410 H18 H 0.145630230 0.969286460 0.702369510 H19 H 0.122531900 0.961356330 0.663945620 H20 H 0.183609870 0.662485870 0.692307990 N1 N 0.670869870 0.283783880 0.334887070 N2 N -0.291111610 0.215504510 0.880214870 N3 N 0.148406240 0.901483740 0.691233160 N4 N 0.071087500 0.661336930 0.513448290 O1 O -0.468062140 0.305195280 0.970877200 O2 O 0.817313090 0.396440700 0.242234340 O3 O 0.176665040 0.840662780 0.722095100 O4 O 0.073363600 0.519789230 0.484538560 #END data_SH1_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 23.7437 _cell_length_b 12.3804 _cell_length_c 28.9665 _cell_angle_alpha 90.0 _cell_angle_beta 99.6797 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326260800 0.531511880 0.595769760 C2 C 0.356019720 0.422810310 0.608044580 C3 C 0.394074420 0.430026470 0.652442230 C4 C 0.425015340 0.341858310 0.670076570 C5 C 0.419506670 0.242872080 0.644411490 C6 C 0.381288100 0.235004020 0.599703980 C7 C 0.349643160 0.330196270 0.582661160 C8 C 0.351386770 0.601561950 0.637896260 C9 C 0.391234760 0.539479770 0.670722990 C10 C 0.418665020 0.586546530 0.710944530 C11 C 0.407711620 0.697132770 0.720283670 C12 C 0.367661460 0.760121110 0.687405680 C13 C 0.339881760 0.706773910 0.645548280 C14 C 0.336749360 0.577664890 0.548816480 C15 C 0.283089200 0.594636510 0.517855240 C16 C 0.282604250 0.635466290 0.473979870 C17 C 0.335314640 0.661173350 0.458989960 C18 C 0.389486890 0.644313680 0.489961680 C19 C 0.387674380 0.601103340 0.535827920 C20 C 0.260882530 0.523981550 0.588320160 C21 C 0.236633270 0.561760660 0.542044030 C22 C 0.178747810 0.561967050 0.528054010 C23 C 0.142506470 0.524703410 0.559373640 C24 C 0.166606920 0.486564970 0.606002450 C25 C 0.227843660 0.488001460 0.619047030 C26 C 0.131124110 0.450633250 0.636058640 C27 C 0.070098970 0.448592960 0.623701150 C28 C 0.083656690 0.523112680 0.547053010 C29 C 0.440292700 0.669487210 0.475099200 C30 C 0.442950390 0.712541930 0.429590130 C31 C 0.337343250 0.702711140 0.414980660 C32 C 0.376275420 0.138755980 0.575128380 C33 C 0.407414000 0.043191060 0.591522150 C34 C 0.449785120 0.151155370 0.660591140 C35 C 0.357358430 0.867163460 0.696790260 C36 C 0.384592470 0.921628650 0.738248570 C37 C 0.434261380 0.748842600 0.760421470 H1 H 0.453892150 0.345174320 0.703341790 H2 H 0.320931640 0.325833180 0.549383380 H3 H 0.448787290 0.541680230 0.736165780 H4 H 0.309880320 0.752478450 0.620625700 H5 H 0.242878020 0.648961450 0.450054670 H6 H 0.427655320 0.587981740 0.559402060 H7 H 0.159469950 0.589932670 0.493482300 H8 H 0.246576740 0.459866930 0.653686430 H9 H 0.299080660 0.717844470 0.389659620 H10 H 0.480845810 0.657253590 0.497878210 H11 H 0.148624850 0.422078650 0.670838170 H12 H 0.062075530 0.550032250 0.513043880 H13 H 0.007534280 0.486717370 0.567903620 H14 H 0.388631180 0.756558140 0.369508030 H15 H 0.442786710 0.890192190 0.797796100 H16 H 0.464693610 0.708121510 0.786797400 H17 H 0.327630600 0.914763710 0.672551790 H18 H 0.466111500 -0.007672610 0.647826750 H19 H 0.479196400 0.149737340 0.693531770 H20 H 0.347950510 0.132035030 0.541822210 N1 N 0.387546320 0.726171070 0.401807750 N2 N 0.050597980 0.487610950 0.577223420 N3 N 0.443767500 0.059111710 0.635709450 N4 N 0.423140000 0.852960290 0.768308580 O1 O 0.034750670 0.418853010 0.647148610 O2 O 0.484972740 0.737572510 0.412757540 O3 O 0.406448130 -0.045600490 0.572988000 O4 O 0.378890900 1.015118130 0.750162310 #END data_SH1_01564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.9842 _cell_length_b 19.0953 _cell_length_c 27.3475 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.277948100 0.149046300 0.381435610 C2 C 0.303361930 0.145228620 0.327174690 C3 C 0.360898840 0.085837370 0.318360400 C4 C 0.391577810 0.072612780 0.272239710 C5 C 0.366478140 0.117742170 0.232944260 C6 C 0.308586980 0.177615800 0.241538930 C7 C 0.278068870 0.189258870 0.290786800 C8 C 0.327116920 0.085498130 0.402661170 C9 C 0.375440120 0.049259620 0.364582570 C10 C 0.424082290 -0.009159620 0.375571930 C11 C 0.426813450 -0.034070540 0.424780080 C12 C 0.378346330 0.002132570 0.463296890 C13 C 0.328112090 0.063426450 0.449815240 C14 C 0.304419080 0.218419750 0.405692200 C15 C 0.226753240 0.252412210 0.426113150 C16 C 0.235335160 0.315243340 0.449525970 C17 C 0.321297830 0.346967650 0.453664580 C18 C 0.399766960 0.313058890 0.433204090 C19 C 0.387151230 0.246927730 0.408892930 C20 C 0.176881980 0.147042320 0.390202750 C21 C 0.148657200 0.208706650 0.416626890 C22 C 0.060744010 0.217538900 0.428317840 C23 C -0.002831800 0.165588530 0.414283920 C24 C 0.025084720 0.103389280 0.387683970 C25 C 0.118464520 0.096561950 0.376258910 C26 C -0.037033730 0.053399290 0.374261020 C27 C -0.130229320 0.059283030 0.385300240 C28 C -0.092619260 0.171841420 0.425144810 C29 C 0.482713340 0.344230260 0.437417750 C30 C 0.496578330 0.410013950 0.461472400 C31 C 0.333859630 0.410476620 0.476975820 C32 C 0.284690360 0.220997740 0.203224960 C33 C 0.314395680 0.210254050 0.153980270 C34 C 0.395569770 0.106842480 0.185560260 C35 C 0.381432550 -0.022436020 0.510834430 C36 C 0.431051040 -0.083330270 0.524948750 C37 C 0.474948030 -0.092907810 0.437966060 H1 H 0.434868380 0.028351710 0.264656610 H2 H 0.234843250 0.233654590 0.297884080 H3 H 0.460964510 -0.037324940 0.347641800 H4 H 0.291552290 0.091102760 0.478055430 H5 H 0.178049500 0.341848870 0.465176390 H6 H 0.444909710 0.220875910 0.393406310 H7 H 0.037833560 0.263381310 0.448143550 H8 H 0.140507840 0.050515570 0.356443660 H9 H 0.279171400 0.439367210 0.493267630 H10 H 0.541543010 0.319428360 0.422321270 H11 H -0.016958120 0.006914040 0.354454350 H12 H -0.119267970 0.216430820 0.444834970 H13 H -0.216596140 0.127170820 0.419586650 H14 H 0.424082630 0.485641560 0.497466290 H15 H 0.511765650 -0.158305020 0.493876760 H16 H 0.512999070 -0.123066600 0.411658100 H17 H 0.345602040 0.004121440 0.539774700 H18 H 0.392528080 0.141768770 0.114704080 H19 H 0.438840380 0.063548360 0.175850150 H20 H 0.241633060 0.265699710 0.209225850 N1 N 0.415499180 0.439108170 0.480331880 N2 N -0.150955960 0.122158080 0.411482930 N3 N 0.370906130 0.150148850 0.149299250 N4 N 0.476322650 -0.115168140 0.484545770 O1 O -0.190729980 0.018797570 0.375386760 O2 O 0.566146660 0.442308950 0.467364700 O3 O 0.297762760 0.244815820 0.117499110 O4 O 0.438624600 -0.109690960 0.565445600 #END data_SH1_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 15.7619 _cell_length_b 18.6163 _cell_length_c 27.1643 _cell_angle_alpha 90.0 _cell_angle_beta 95.0149 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286238750 0.860271910 0.376592660 C2 C 0.334619730 0.925414980 0.399360530 C3 C 0.378908710 0.962124750 0.362354510 C4 C 0.426225380 1.021930670 0.374793950 C5 C 0.431592950 1.047812310 0.424451270 C6 C 0.387186960 1.011145430 0.461894780 C7 C 0.338188170 0.948387500 0.446896760 C8 C 0.307632760 0.863704550 0.322638670 C9 C 0.362379240 0.924340390 0.315374410 C10 C 0.389269640 0.937462450 0.269767210 C11 C 0.362976010 0.890999960 0.229469080 C12 C 0.307880890 0.829867350 0.236503470 C13 C 0.281333270 0.818380010 0.285267450 C14 C 0.312381970 0.789192610 0.402135810 C15 C 0.239204060 0.754808040 0.420436640 C16 C 0.248281400 0.690514350 0.444556330 C17 C 0.330305530 0.657646590 0.451522460 C18 C 0.404244920 0.691936920 0.433201230 C19 C 0.391294460 0.759632420 0.408046510 C20 C 0.190315550 0.862789170 0.382245100 C21 C 0.164458970 0.799874980 0.408258520 C22 C 0.081182650 0.791264690 0.417333410 C23 C 0.020091270 0.844694130 0.400992610 C24 C 0.045646790 0.908155150 0.374788180 C25 C 0.134135410 0.914678920 0.366147500 C26 C -0.014029180 0.959581890 0.359127890 C27 C -0.102354820 0.954027890 0.367388790 C28 C -0.064995690 0.838745590 0.409180780 C29 C 0.483397230 0.659644310 0.440140650 C30 C 0.497530080 0.592304040 0.465081740 C31 C 0.343162950 0.592625720 0.475648130 C32 C 0.392816190 1.036654880 0.509880830 C33 C 0.441260050 1.099008560 0.525499620 C34 C 0.478552930 1.108060050 0.439090930 C35 C 0.282783190 0.785207210 0.197225900 C36 C 0.308549550 0.795776730 0.148442040 C37 C 0.388263550 0.901739320 0.182543520 H1 H 0.460092820 1.050474290 0.347690240 H2 H 0.304640990 0.920353150 0.474322250 H3 H 0.430405620 0.982642880 0.263341580 H4 H 0.240240570 0.773054030 0.291208810 H5 H 0.194330170 0.663588420 0.458658180 H6 H 0.445704950 0.785996040 0.394134520 H7 H 0.060131630 0.744502580 0.436795290 H8 H 0.154357170 0.961644810 0.346657070 H9 H 0.291707510 0.563344120 0.490478670 H10 H 0.538838150 0.684713320 0.426646260 H11 H 0.004322880 1.007015370 0.339594600 H12 H -0.089609700 0.793288660 0.428391670 H13 H -0.183272950 0.885049080 0.399562700 H14 H 0.429872380 0.515305830 0.499393500 H15 H 0.381386280 0.865438050 0.111065280 H16 H 0.429271550 0.945907630 0.173976030 H17 H 0.241786400 0.739560570 0.202064960 H18 H 0.517029000 1.175378160 0.496460040 H19 H 0.513623430 1.138661030 0.413653260 H20 H 0.360011850 1.009765980 0.538031560 N1 N 0.421038390 0.562938690 0.481674630 N2 N -0.121078790 0.889841440 0.393400010 N3 N 0.482483150 1.131203270 0.486063800 N4 N 0.362546120 0.857173120 0.145313370 O1 O -0.160353420 0.995729850 0.355357790 O2 O 0.564014110 0.558945360 0.473323500 O3 O 0.450792840 1.126297390 0.566519690 O4 O 0.290543600 0.760144430 0.111219350 #END data_SH1_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 22.3025 _cell_length_b 11.7225 _cell_length_c 33.3844 _cell_angle_alpha 90.0 _cell_angle_beta 57.0719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480275400 0.679348340 0.891440380 C2 C 0.466671870 0.681680620 0.941676410 C3 C 0.527543960 0.636125890 0.940834690 C4 C 0.526693760 0.630298040 0.982006500 C5 C 0.465437120 0.669395450 1.025725120 C6 C 0.403975110 0.715354410 1.026845990 C7 C 0.407541770 0.719653930 0.982501960 C8 C 0.555409410 0.627597800 0.861826870 C9 C 0.581882890 0.603016170 0.891939710 C10 C 0.648171890 0.556283760 0.872698550 C11 C 0.690962290 0.532000150 0.822793940 C12 C 0.664669890 0.556509810 0.792265360 C13 C 0.594483660 0.605718210 0.814282260 C14 C 0.424154610 0.610875310 0.888535970 C15 C 0.390286870 0.682098580 0.871053470 C16 C 0.338374820 0.637880120 0.865700820 C17 C 0.317901370 0.521188340 0.877457750 C18 C 0.351757050 0.448988510 0.895069950 C19 C 0.406141610 0.499674980 0.900074340 C20 C 0.474856630 0.797260420 0.873732420 C21 C 0.421331550 0.796229920 0.861990370 C22 C 0.407774460 0.893030890 0.845440860 C23 C 0.446729890 0.994878820 0.839854200 C24 C 0.500680900 0.996556840 0.851598910 C25 C 0.512949250 0.892337510 0.868890670 C26 C 0.538097440 1.095654360 0.846062760 C27 C 0.526628940 1.200178600 0.828911110 C28 C 0.435192450 1.095261640 0.823265760 C29 C 0.331535330 0.336082930 0.906349200 C30 C 0.277527150 0.284144890 0.901608610 C31 C 0.265706840 0.471992170 0.872725410 C32 C 0.344915530 0.752975430 1.069378790 C33 C 0.340385170 0.749371450 1.113858150 C34 C 0.461680910 0.665490840 1.068437590 C35 C 0.706546890 0.532668940 0.743976990 C36 C 0.776510930 0.483706930 0.721429050 C37 C 0.758416670 0.484724730 0.801431470 H1 H 0.571727680 0.596446420 0.982329290 H2 H 0.362203910 0.753669470 0.982653930 H3 H 0.669290670 0.537017750 0.894542920 H4 H 0.573991250 0.624567500 0.792072920 H5 H 0.312111900 0.689578670 0.852640760 H6 H 0.431973050 0.447130620 0.913162230 H7 H 0.367847460 0.894493130 0.836370090 H8 H 0.552988540 0.891984640 0.877823450 H9 H 0.237718460 0.519437750 0.859870990 H10 H 0.356400740 0.281612580 0.919481890 H11 H 0.578362510 1.097820130 0.854701660 H12 H 0.396048360 1.101731890 0.813673780 H13 H 0.463812110 1.262969500 0.806197370 H14 H 0.209227080 0.326658290 0.880478870 H15 H 0.846850070 0.428135700 0.739048260 H16 H 0.782205730 0.463725690 0.821452400 H17 H 0.687483340 0.550580450 0.720940170 H18 H 0.401082130 0.699679430 1.140155180 H19 H 0.504982890 0.632605130 1.070900530 H20 H 0.298891590 0.787333820 1.070604880 N1 N 0.247515530 0.361984620 0.884052360 N2 N 0.472618070 1.189820670 0.818367030 N3 N 0.403371580 0.702858240 1.109035520 N4 N 0.797503480 0.462783360 0.754393660 O1 O 0.556214390 1.292218930 0.822623790 O2 O 0.255420950 0.186099230 0.910407450 O3 O 0.291389520 0.779932010 1.153322380 O4 O 0.818015800 0.459141490 0.679461540 #END data_SH1_01567 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.675 _cell_length_b 14.8948 _cell_length_c 11.7734 _cell_angle_alpha 112.8999 _cell_angle_beta 131.2839 _cell_angle_gamma 91.1376 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219832010 0.253301660 0.495875630 C2 C 0.097858550 0.182121460 0.356643840 C3 C 0.044046080 0.151075020 0.179331710 C4 C -0.065407240 0.087269630 0.034711160 C5 C -0.126045030 0.051610150 0.059926280 C6 C -0.072435470 0.082530930 0.237989780 C7 C 0.043012160 0.149834910 0.385903760 C8 C 0.229917030 0.259584860 0.379136910 C9 C 0.124911140 0.198502440 0.193103120 C10 C 0.115373070 0.193293740 0.065499720 C11 C 0.209578140 0.248436240 0.117089250 C12 C 0.315530060 0.310072160 0.304072030 C13 C 0.321222810 0.313029390 0.433296540 C14 C 0.254611860 0.362422400 0.641012300 C15 C 0.342186590 0.378727000 0.816026150 C16 C 0.385653630 0.471236790 0.965108930 C17 C 0.344085530 0.551423510 0.946818350 C18 C 0.255960060 0.535572690 0.771103050 C19 C 0.212986400 0.436725720 0.618285330 C20 C 0.296925310 0.209056400 0.606704610 C21 C 0.368094040 0.284814100 0.795018280 C22 C 0.443570940 0.261287430 0.918148610 C23 C 0.451594780 0.161647780 0.859638240 C24 C 0.380241720 0.085008150 0.670327690 C25 C 0.302126200 0.113627770 0.546017570 C26 C 0.388681250 -0.011268700 0.615090220 C27 C 0.465891040 -0.041156380 0.736793140 C28 C 0.526447570 0.133680810 0.978368640 C29 C 0.216306070 0.613745760 0.754879800 C30 C 0.258020530 0.712605370 0.905376780 C31 C 0.385019870 0.646543270 1.093077170 C32 C -0.131924910 0.047563370 0.260930530 C33 C -0.246848690 -0.019435140 0.115385840 C34 C -0.236950380 -0.013044250 -0.081596330 C35 C 0.406251420 0.363170330 0.352594370 C36 C 0.402184360 0.361162590 0.225924840 C37 C 0.204646090 0.245919750 -0.006385670 H1 H -0.107750200 0.062826210 -0.099845890 H2 H 0.084366170 0.173691930 0.519667400 H3 H 0.037437300 0.147963870 -0.075122810 H4 H 0.399558010 0.358598540 0.573366780 H5 H 0.451465890 0.485429840 1.098069420 H6 H 0.147238020 0.423503030 0.486173150 H7 H 0.497979110 0.316816670 1.060354080 H8 H 0.248244650 0.057465310 0.404304970 H9 H 0.450644600 0.665045530 1.228850020 H10 H 0.150739750 0.602746510 0.624719470 H11 H 0.335965890 -0.068870950 0.474508190 H12 H 0.582755860 0.185895700 1.121681050 H13 H 0.587248620 0.019557410 1.007472800 H14 H 0.374820030 0.790014600 1.179792300 H15 H 0.290221010 0.296279160 -0.045410060 H16 H 0.129129700 0.202026480 -0.148406030 H17 H 0.485487170 0.409268200 0.491390530 H18 H -0.373164570 -0.092739780 -0.158397330 H19 H -0.283427860 -0.039908530 -0.218670740 H20 H -0.092815610 0.070111020 0.392886950 N1 N 0.344352750 0.720580820 1.071924770 N2 N 0.532186930 0.039387450 0.919569710 N3 N -0.291949040 -0.045394630 -0.053961630 N4 N 0.294589400 0.298548270 0.045933270 O1 O 0.480653030 -0.123311310 0.703737020 O2 O 0.229645880 0.786862820 0.907302440 O3 O -0.307388980 -0.054970990 0.119484020 O4 O 0.476322040 0.404601060 0.252956970 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 8.7009 _cell_length_b 37.2641 _cell_length_c 20.1906 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620990670 0.124891760 0.499621980 C2 C 0.495113520 0.133680340 0.550262960 C3 C 0.544403670 0.162470730 0.593230180 C4 C 0.449259220 0.174586860 0.642178890 C5 C 0.301283880 0.158652080 0.650554570 C6 C 0.250889840 0.129665630 0.607494950 C7 C 0.355417480 0.117882220 0.556684950 C8 C 0.747411750 0.151735950 0.518262090 C9 C 0.698889990 0.173528480 0.573632320 C10 C 0.794619780 0.199307570 0.598364580 C11 C 0.942438390 0.204547620 0.569207480 C12 C 0.992056160 0.182714910 0.513468170 C13 C 0.886935110 0.155919010 0.489267130 C14 C 0.674303590 0.085690140 0.502362960 C15 C 0.653057380 0.068686530 0.438707280 C16 C 0.693282200 0.033557150 0.430154730 C17 C 0.756265980 0.013833410 0.484373290 C18 C 0.777990130 0.030770400 0.548583060 C19 C 0.733763480 0.067832910 0.555019050 C20 C 0.567090760 0.128460980 0.427598950 C21 C 0.587401950 0.094876200 0.392927200 C22 C 0.546499630 0.092104970 0.327809480 C23 C 0.483737760 0.122524020 0.294373510 C24 C 0.462964920 0.156413410 0.328948530 C25 C 0.507885900 0.157936210 0.397512400 C26 C 0.402059410 0.185708530 0.296103530 C27 C 0.356685100 0.184706350 0.227895590 C28 C 0.440355420 0.121233720 0.228523080 C29 C 0.839094280 0.011426750 0.600765350 C30 C 0.883762780 -0.025472320 0.595309670 C31 C 0.798988770 -0.021771260 0.478508740 C32 C 0.107356180 0.114417160 0.616036270 C33 C 0.001773490 0.125781210 0.666315630 C34 C 0.200355860 0.169848450 0.699265020 C35 C 1.135446130 0.188011810 0.485592130 C36 C 1.241616040 0.214539790 0.508994970 C37 C 1.043944110 0.230237480 0.592228720 H1 H 0.483555810 0.196173790 0.675105280 H2 H 0.319786460 0.096295710 0.524106130 H3 H 0.760908450 0.216030060 0.639913130 H4 H 0.921974530 0.139384000 0.447733420 H5 H 0.678475390 0.020163840 0.382845780 H6 H 0.749118400 0.080907700 0.602540680 H7 H 0.560591840 0.067184320 0.300651510 H8 H 0.493244660 0.182990250 0.424091630 H9 H 0.786853190 -0.036498490 0.432524450 H10 H 0.855744990 0.023779480 0.648756850 H11 H 0.386119690 0.211055450 0.321379070 H12 H 0.451768820 0.097101070 0.198980400 H13 H 0.350116520 0.149078850 0.150078910 H14 H 0.888928030 -0.065743310 0.525609990 H15 H 1.255916180 0.253460990 0.581030620 H16 H 1.016507160 0.247677990 0.633517910 H17 H 1.173492340 0.171907420 0.444092690 H18 H -0.011346470 0.162741210 0.741828970 H19 H 0.228391980 0.191260070 0.733515520 H20 H 0.068729230 0.092829610 0.584256210 N1 N 0.857960950 -0.039671280 0.530349350 N2 N 0.381598090 0.150266580 0.198318960 N3 N 0.061841570 0.154370090 0.706016840 N4 N 1.182292050 0.234583500 0.563841440 O1 O 0.302025750 0.208679960 0.193987330 O2 O 0.938475370 -0.045112950 0.637644020 O3 O -0.126897440 0.114402830 0.678429570 O4 O 1.370220210 0.221580350 0.488463890 #END data_SH1_01569 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.5717 _cell_length_b 37.4273 _cell_length_c 17.1002 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499947200 0.732910660 0.527207130 C2 C 0.537592630 0.754246380 0.588953380 C3 C 0.605267630 0.743920960 0.588904100 C4 C 0.647721350 0.759711650 0.639680010 C5 C 0.624823430 0.786396170 0.692620410 C6 C 0.556777890 0.796926070 0.693002630 C7 C 0.514037990 0.779486260 0.638353310 C8 C 0.553349960 0.709301060 0.491900120 C9 C 0.614917390 0.716401180 0.529471720 C10 C 0.669293510 0.698190620 0.506813400 C11 C 0.664871210 0.672185240 0.445947910 C12 C 0.603069490 0.664896960 0.407866880 C13 C 0.547231610 0.684799770 0.433890600 C14 C 0.443055070 0.711505580 0.561336940 C15 C 0.382837650 0.721874840 0.524243850 C16 C 0.325821260 0.706033640 0.546020910 C17 C 0.326157620 0.679248020 0.605480840 C18 C 0.386579740 0.668673420 0.643069460 C19 C 0.445315260 0.686174360 0.618026880 C20 C 0.465790260 0.756599080 0.466645000 C21 C 0.396758720 0.749488110 0.466262640 C22 C 0.356940810 0.767766040 0.416401250 C23 C 0.383927570 0.793858450 0.364854470 C24 C 0.453359910 0.801157690 0.364910480 C25 C 0.493207450 0.781175210 0.418542650 C26 C 0.478995870 0.826486010 0.314756600 C27 C 0.440118640 0.846636810 0.260987770 C28 C 0.345913290 0.813143340 0.313206990 C29 C 0.386366510 0.642701800 0.700587700 C30 C 0.328411430 0.624992620 0.726284460 C31 C 0.269907280 0.662335140 0.629789690 C32 C 0.535105440 0.822795070 0.744520670 C33 C 0.576903120 0.840442990 0.799323530 C34 C 0.665629810 0.803245970 0.745255210 C35 C 0.599321610 0.639659040 0.348976520 C36 C 0.654349620 0.619589870 0.322295410 C37 C 0.718323380 0.652976340 0.420692190 H1 H 0.698785170 0.752431890 0.640810350 H2 H 0.463131530 0.786999220 0.637800120 H3 H 0.716111700 0.703027240 0.534098600 H4 H 0.500734430 0.679720410 0.406166700 H5 H 0.279940970 0.713345090 0.519071080 H6 H 0.490837340 0.678634590 0.645409330 H7 H 0.304933710 0.762923210 0.414972480 H8 H 0.545096520 0.786258710 0.419395380 H9 H 0.222766330 0.668541890 0.604983930 H10 H 0.431071100 0.634634850 0.728929330 H11 H 0.530606190 0.832123120 0.314331590 H12 H 0.293772660 0.809439660 0.309230210 H13 H 0.344396200 0.851538600 0.227746730 H14 H 0.230222810 0.624978500 0.703305990 H15 H 0.752153810 0.614722900 0.345177550 H16 H 0.766227860 0.656676830 0.445776680 H17 H 0.553560930 0.634031510 0.320253420 H18 H 0.672996360 0.840461050 0.832752180 H19 H 0.716999280 0.797065000 0.748996760 H20 H 0.484559050 0.830828200 0.745282520 N1 N 0.271657090 0.637225590 0.685859160 N2 N 0.372605940 0.837534230 0.265380920 N3 N 0.642761810 0.828257590 0.794396610 N4 N 0.712751240 0.628672890 0.363298570 O1 O 0.457244760 0.869496350 0.214319880 O2 O 0.322357360 0.601859120 0.776171190 O3 O 0.563329600 0.863494230 0.847215830 O4 O 0.656848230 0.596812940 0.271200330 #END data_SH1_01570 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 8.5861 _cell_length_b 13.4646 _cell_length_c 34.8221 _cell_angle_alpha 90.0 _cell_angle_beta 117.9389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057961640 0.162215780 0.420775740 C2 C 0.121892160 0.190253670 0.387807700 C3 C 0.021564270 0.273251380 0.361588060 C4 C 0.057090250 0.310402610 0.330019300 C5 C 0.193578970 0.266781020 0.323138240 C6 C 0.295111090 0.183232560 0.349403210 C7 C 0.252525850 0.146870600 0.382237470 C8 C -0.089576790 0.238060380 0.410580410 C9 C -0.107917320 0.302529430 0.375534380 C10 C -0.232367920 0.375856640 0.361198540 C11 C -0.343785100 0.388300170 0.381026410 C12 C -0.326087460 0.323693030 0.416314670 C13 C -0.192974870 0.247582130 0.430213690 C14 C -0.004452920 0.054168130 0.416652500 C15 C 0.095366840 0.002178700 0.457246880 C16 C 0.060995830 -0.095515000 0.460747320 C17 C -0.073810980 -0.145702260 0.424136560 C18 C -0.174823440 -0.093853000 0.383176110 C19 C -0.133480110 0.009012160 0.381173990 C20 C 0.204028750 0.166381830 0.468062920 C21 C 0.223032010 0.070889920 0.488726860 C22 C 0.346406300 0.058090950 0.531123430 C23 C 0.456074450 0.139458070 0.554786800 C24 C 0.437699480 0.235783530 0.534204190 C25 C 0.305742030 0.245407050 0.489481010 C26 C 0.544598470 0.314093340 0.557414400 C27 C 0.676630970 0.305935760 0.601935870 C28 C 0.583073550 0.130691070 0.597750250 C29 C -0.305104930 -0.143151430 0.347918910 C30 C -0.348114130 -0.245487780 0.349289990 C31 C -0.114169070 -0.244496070 0.425851940 C32 C 0.427002050 0.141527720 0.342468450 C33 C 0.471267920 0.176687590 0.309952820 C34 C 0.235116870 0.301362550 0.291652550 C35 C -0.434654590 0.336386530 0.435294880 C36 C -0.567848940 0.411696370 0.421904920 C37 C -0.471903830 0.461256520 0.367821540 H1 H -0.016351260 0.372685090 0.309887750 H2 H 0.326872610 0.084614320 0.402137730 H3 H -0.248802060 0.425259290 0.334931170 H4 H -0.177873900 0.198700890 0.456486620 H5 H 0.134090330 -0.136242080 0.490872080 H6 H -0.207438850 0.048876380 0.350891250 H7 H 0.363307100 -0.012879200 0.547391700 H8 H 0.290145690 0.316699890 0.473599010 H9 H -0.045622680 -0.288802380 0.455031590 H10 H -0.381061070 -0.105244200 0.317286190 H11 H 0.532001810 0.386091960 0.542401850 H12 H 0.605800880 0.061708680 0.615624020 H13 H 0.777128160 0.201393020 0.650678020 H14 H -0.270346140 -0.362212990 0.392450840 H15 H -0.668382400 0.524903880 0.377179260 H16 H -0.494241050 0.512633330 0.341785840 H17 H -0.422571870 0.288702890 0.461580350 H18 H 0.393717590 0.284702450 0.262752400 H19 H 0.166287280 0.363253790 0.270625700 H20 H 0.503357610 0.079326040 0.361837280 N1 N -0.241677000 -0.289834610 0.390903930 N2 N 0.684426020 0.208485200 0.619218760 N3 N 0.364183400 0.258890820 0.285889380 N4 N -0.574865020 0.471274180 0.387063730 O1 O 0.777874940 0.369464910 0.625524480 O2 O -0.459513730 -0.296384630 0.320451680 O3 O 0.584158120 0.145980840 0.300959140 O4 O -0.670581860 0.429758140 0.436142070 #END data_SH1_01571 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.1028 _cell_length_b 23.1028 _cell_length_c 23.1028 _cell_angle_alpha 78.8897 _cell_angle_beta 78.8897 _cell_angle_gamma 78.8897 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439053910 0.270307710 0.043728780 C2 C 0.448633660 0.266289880 0.108347230 C3 C 0.482142310 0.311731840 0.112315970 C4 C 0.495716360 0.316143280 0.166131510 C5 C 0.476628230 0.275668470 0.218246860 C6 C 0.442884560 0.229820090 0.214595160 C7 C 0.429730140 0.227053970 0.156855890 C8 C 0.470670240 0.322891800 0.011226910 C9 C 0.495632670 0.346393700 0.052846850 C10 C 0.525872520 0.393632690 0.033185040 C11 C 0.532606800 0.419530030 -0.028567470 C12 C 0.507603770 0.396112450 -0.070716640 C13 C 0.476153910 0.346295950 -0.047748550 C14 C 0.463962140 0.212274140 0.018228990 C15 C 0.417071380 0.190873210 -0.000872650 C16 C 0.429593710 0.139506710 -0.025082660 C17 C 0.489140040 0.107235490 -0.031361540 C18 C 0.536564290 0.128506930 -0.012239150 C19 C 0.521047260 0.182848810 0.012988640 C20 C 0.372940000 0.279771680 0.037126870 C21 C 0.361334820 0.232203070 0.010701170 C22 C 0.304989430 0.231900510 0.000792810 C23 C 0.257810950 0.278756130 0.016686410 C24 C 0.269156370 0.326780430 0.043299420 C25 C 0.329288080 0.325041650 0.052804280 C26 C 0.223143250 0.371940270 0.058533490 C27 C 0.163027000 0.374425680 0.049420790 C28 C 0.199957570 0.280679160 0.007675880 C29 C 0.594083540 0.096916430 -0.018524400 C30 C 0.610376140 0.042757470 -0.043517770 C31 C 0.504333560 0.055014310 -0.055563870 C32 C 0.424618700 0.190841850 0.265339410 C33 C 0.437287600 0.192902600 0.323174510 C34 C 0.489122640 0.278092230 0.273834360 C35 C 0.514376680 0.421526070 -0.130428180 C36 C 0.545523940 0.471110670 -0.154110410 C37 C 0.562770740 0.467380680 -0.050908820 H1 H 0.520829650 0.349877550 0.170304960 H2 H 0.404604760 0.193151950 0.153280110 H3 H 0.545042160 0.412114190 0.063536750 H4 H 0.457209550 0.328237810 -0.078526370 H5 H 0.395176120 0.122484270 -0.039774330 H6 H 0.555833530 0.199387210 0.027502140 H7 H 0.295105080 0.196686750 -0.018993010 H8 H 0.338585530 0.360488050 0.072598520 H9 H 0.471862100 0.035946920 -0.070975670 H10 H 0.629707220 0.112364050 -0.004438050 H11 H 0.231108370 0.407892790 0.078366910 H12 H 0.187497130 0.246766170 -0.011881650 H13 H 0.114197300 0.326346860 0.016311670 H14 H 0.571447720 -0.012640460 -0.078711700 H15 H 0.590592820 0.525897580 -0.125192920 H16 H 0.582808650 0.487634410 -0.022723590 H17 H 0.495940890 0.404436220 -0.162169290 H18 H 0.479961010 0.241539730 0.362647310 H19 H 0.514003410 0.310793340 0.280664940 H20 H 0.399480600 0.156557710 0.263111770 N1 N 0.560720560 0.025574580 -0.060938540 N2 N 0.156443870 0.325297910 0.023065610 N3 N 0.470610340 0.239438910 0.322109580 N4 N 0.568420280 0.490860220 -0.109215760 O1 O 0.119116260 0.411790230 0.061018440 O2 O 0.659294830 0.011297230 -0.051204940 O3 O 0.423556640 0.161079640 0.370742530 O4 O 0.554252400 0.497019210 -0.205581810 #END data_SH1_01572 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.3947 _cell_length_b 11.7852 _cell_length_c 22.7936 _cell_angle_alpha 90.0 _cell_angle_beta 84.3264 _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 0.367576090 1.119238120 0.684143170 C2 C 0.381101120 1.229259840 0.650689240 C3 C 0.423340960 1.212286340 0.610857150 C4 C 0.441640780 1.299887580 0.576582170 C5 C 0.418813530 1.407965870 0.580389220 C6 C 0.376286890 1.425678810 0.620376700 C7 C 0.358429240 1.330666040 0.655523800 C8 C 0.406602070 1.037637430 0.659162160 C9 C 0.438954340 1.094947720 0.616042390 C10 C 0.476543840 1.037569150 0.588173090 C11 C 0.483606950 0.920968750 0.601904730 C12 C 0.451191150 0.862730950 0.645256050 C13 C 0.412150960 0.926974090 0.673375430 C14 C 0.365022580 1.132455310 0.751321030 C15 C 0.318518570 1.101711280 0.778072420 C16 C 0.308520630 1.107372390 0.837864340 C17 C 0.344228390 1.143743780 0.873609470 C18 C 0.391114460 1.174812890 0.846994010 C19 C 0.399848550 1.167395070 0.783814130 C20 C 0.317571520 1.077622890 0.675393830 C21 C 0.289462010 1.068139430 0.731579450 C22 C 0.243561110 1.032323480 0.733926910 C23 C 0.223628380 1.004437890 0.680651010 C24 C 0.251705580 1.013773880 0.623941220 C25 C 0.299880080 1.051887450 0.623859820 C26 C 0.232054850 0.986568290 0.572607100 C27 C 0.184186810 0.948507620 0.571808890 C28 C 0.177378040 0.967788770 0.680432680 C29 C 0.425441950 1.209918610 0.882015500 C30 C 0.417410560 1.217847380 0.944949830 C31 C 0.336063450 1.151038710 0.934318340 C32 C 0.354458620 1.530692660 0.623727230 C33 C 0.371705760 1.626233430 0.589109080 C34 C 0.435790890 1.499563030 0.546749970 C35 C 0.458352610 0.749788470 0.658225640 C36 C 0.496994780 0.684473770 0.630704570 C37 C 0.521039490 0.858796950 0.575054720 H1 H 0.473324660 1.289337330 0.546314050 H2 H 0.326746860 1.342299340 0.685590050 H3 H 0.501352390 1.078665230 0.555617430 H4 H 0.387614890 0.884947240 0.705823710 H5 H 0.273871180 1.084753640 0.859038740 H6 H 0.434608200 1.190236980 0.763190470 H7 H 0.221701560 1.024481750 0.775565180 H8 H 0.321353070 1.059351470 0.581975000 H9 H 0.302191420 1.129554180 0.957825930 H10 H 0.460452300 1.233224720 0.862648310 H11 H 0.252645150 0.993224210 0.530170140 H12 H 0.153936880 0.958378280 0.720633090 H13 H 0.125633510 0.915383560 0.629896530 H14 H 0.364023440 1.190623270 1.011293400 H15 H 0.554340420 0.704323130 0.568947380 H16 H 0.546886300 0.895357220 0.542267310 H17 H 0.434435730 0.705648530 0.690421320 H18 H 0.426280150 1.666907220 0.526429360 H19 H 0.467243420 1.493987340 0.515823810 H20 H 0.322789900 1.544777130 0.653342310 N1 N 0.370315820 1.185524520 0.966856570 N2 N 0.159545750 0.942148580 0.629644140 N3 N 0.413598080 1.600282580 0.551236760 N4 N 0.526820420 0.749204860 0.588824040 O1 O 0.163183240 0.922293800 0.529539980 O2 O 0.444803260 1.247525890 0.980111170 O3 O 0.355512770 1.722222690 0.588350500 O4 O 0.506800360 0.585040970 0.638575810 #END data_SH1_01573 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4158 _cell_length_b 18.9278 _cell_length_c 24.0267 _cell_angle_alpha 90.0 _cell_angle_beta 78.4068 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274746890 0.256955390 0.043110670 C2 C 0.209700000 0.216802130 0.000703120 C3 C 0.069391020 0.226979540 0.014190460 C4 C -0.007937020 0.195681760 -0.018392000 C5 C 0.050667460 0.152984390 -0.065701120 C6 C 0.191816850 0.142505200 -0.079534420 C7 C 0.268928120 0.176634450 -0.043887580 C8 C 0.156603310 0.291142700 0.082250770 C9 C 0.036878650 0.272504520 0.064122450 C10 C -0.080617970 0.297457510 0.093232550 C11 C -0.084258780 0.341936730 0.141526070 C12 C 0.035843850 0.360917480 0.160020230 C13 C 0.157073720 0.333247760 0.127909330 C14 C 0.355140850 0.209195480 0.074752330 C15 C 0.489518540 0.233081130 0.065409060 C16 C 0.578458410 0.197852760 0.089841390 C17 C 0.537821980 0.137479440 0.124560030 C18 C 0.402735390 0.113135920 0.134156610 C19 C 0.312875280 0.152080480 0.107452950 C20 C 0.377552910 0.310677930 0.014720800 C21 C 0.503243630 0.295220860 0.028647960 C22 C 0.609146290 0.336769160 0.007657720 C23 C 0.594802150 0.395367340 -0.028021940 C24 C 0.468601630 0.411247800 -0.042220270 C25 C 0.360100130 0.365870620 -0.019019400 C26 C 0.455781000 0.468121890 -0.076818650 C27 C 0.562615660 0.513862080 -0.100305120 C28 C 0.698640750 0.439148900 -0.050444090 C29 C 0.364400810 0.054609270 0.167857980 C30 C 0.452406940 0.015180180 0.194777290 C31 C 0.623655230 0.099849700 0.150332970 C32 C 0.247576000 0.101044700 -0.125442330 C33 C 0.172447750 0.066659560 -0.161396320 C34 C -0.022860710 0.120059090 -0.100102490 C35 C 0.031224920 0.404034210 0.206845200 C36 C -0.088465830 0.432069690 0.239328630 C37 C -0.200387040 0.368677520 0.172551760 H1 H -0.113561290 0.202495000 -0.009157610 H2 H 0.374351720 0.169418040 -0.053563510 H3 H -0.171930680 0.284238140 0.080484270 H4 H 0.247627060 0.346840090 0.141078290 H5 H 0.679961860 0.214718710 0.083485860 H6 H 0.211736090 0.134693910 0.114127790 H7 H 0.704607170 0.326283760 0.017482940 H8 H 0.265234820 0.376912480 -0.029146950 H9 H 0.726001570 0.114245070 0.145497400 H10 H 0.264093160 0.036057340 0.175274480 H11 H 0.362288890 0.480400860 -0.087647050 H12 H 0.796063300 0.431224510 -0.042088340 H13 H 0.758930640 0.525686560 -0.100141890 H14 H 0.646268540 0.015996820 0.201491770 H15 H -0.286416130 0.429752660 0.240285680 H16 H -0.294420970 0.357251220 0.161806830 H17 H 0.120043070 0.418478600 0.220964710 H18 H -0.019734350 0.056264690 -0.169302340 H19 H -0.128568320 0.124981720 -0.092918140 H20 H 0.352528490 0.092906480 -0.136106900 N1 N 0.582730380 0.043247010 0.182782070 N2 N 0.682334220 0.493899280 -0.083898910 N3 N 0.034879170 0.080182830 -0.144331610 N4 N -0.200908430 0.410411020 0.217804000 O1 O 0.562912750 0.565239190 -0.131122000 O2 O 0.429834420 -0.036924860 0.225192360 O3 O 0.210658350 0.029103170 -0.202772910 O4 O -0.104398820 0.470339470 0.281104660 #END data_SH1_01574 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.0649 _cell_length_b 11.4488 _cell_length_c 29.5771 _cell_angle_alpha 90.0 _cell_angle_beta 62.056 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.906641280 0.284315990 0.629354250 C2 C 0.870344180 0.221294300 0.680141400 C3 C 0.804733540 0.300083070 0.722636050 C4 C 0.763746840 0.261639310 0.771621260 C5 C 0.786134930 0.143464070 0.780499290 C6 C 0.852101820 0.063662650 0.737918920 C7 C 0.893343310 0.108458950 0.687053440 C8 C 0.854756050 0.407495520 0.647386660 C9 C 0.795180860 0.414098090 0.702579540 C10 C 0.742388160 0.516524490 0.726783260 C11 C 0.746473490 0.616652850 0.697256300 C12 C 0.806275130 0.610660370 0.641692150 C13 C 0.860506590 0.500728190 0.618047190 C14 C 1.048128900 0.282496760 0.592884310 C15 C 1.072954490 0.228781900 0.544850080 C16 C 1.193536420 0.218154230 0.506701280 C17 C 1.294503470 0.260369170 0.514602690 C18 C 1.270230510 0.314537430 0.562846590 C19 C 1.141551030 0.323625540 0.601811400 C20 C 0.853324740 0.225947030 0.597009350 C21 C 0.953669540 0.194150530 0.547376560 C22 C 0.926868360 0.140728450 0.512348790 C23 C 0.799441130 0.116607440 0.525089960 C24 C 0.697955440 0.148359470 0.574968170 C25 C 0.731160450 0.204481000 0.610500620 C26 C 0.574868350 0.124588420 0.586920900 C27 C 0.540002290 0.068801550 0.552069290 C28 C 0.766932390 0.062715470 0.491131450 C29 C 1.368695910 0.355138470 0.570101740 C30 C 1.497341150 0.346857170 0.531783370 C31 C 1.418304810 0.251911020 0.477326620 C32 C 0.873307610 -0.050612260 0.746939840 C33 C 0.832985150 -0.096762650 0.797279920 C34 C 0.746763960 0.099907260 0.829264230 C35 C 0.809704730 0.708144860 0.613458430 C36 C 0.756259150 0.818276330 0.636305160 C37 C 0.694568910 0.722498500 0.719737880 H1 H 0.714245530 0.319071070 0.804198280 H2 H 0.942685970 0.050200530 0.654830380 H3 H 0.697078900 0.523766360 0.768189330 H4 H 0.905506200 0.494622720 0.576649460 H5 H 1.214684410 0.178148790 0.470273430 H6 H 1.121656470 0.363760770 0.638039300 H7 H 1.000520040 0.115966880 0.474809360 H8 H 0.656711390 0.228799560 0.647878720 H9 H 1.444964470 0.212859000 0.440267880 H10 H 1.351649850 0.395601470 0.605863160 H11 H 0.498634100 0.147857590 0.623936500 H12 H 0.836424190 0.036079800 0.453169240 H13 H 0.623315690 0.001552390 0.479034630 H14 H 1.601824940 0.285813950 0.458290120 H15 H 0.661525280 0.892457990 0.707804010 H16 H 0.648210890 0.734826720 0.760857110 H17 H 0.853983290 0.704618780 0.572084950 H18 H 0.739941710 -0.042816520 0.872339390 H19 H 0.696973510 0.153176070 0.863181100 H20 H 0.922308240 -0.110722520 0.715520410 N1 N 1.511423280 0.292379770 0.485805640 N2 N 0.646269260 0.041070630 0.504143420 N3 N 0.769116410 -0.011653960 0.836490410 N4 N 0.699770830 0.815270910 0.691016100 O1 O 0.435310940 0.043605820 0.558359240 O2 O 1.591307150 0.379359520 0.533864270 O3 O 0.846318240 -0.195360400 0.809797130 O4 O 0.753667900 0.909555910 0.615419880 #END data_SH1_01575 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.5279 _cell_length_b 20.5279 _cell_length_c 20.5279 _cell_angle_alpha 109.3391 _cell_angle_beta 109.3391 _cell_angle_gamma 109.3391 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311469400 0.719735960 0.213919490 C2 C 0.386437190 0.722099560 0.266538290 C3 C 0.416958360 0.687605980 0.218995040 C4 C 0.483792650 0.683685260 0.254192290 C5 C 0.523131880 0.713802710 0.338001160 C6 C 0.492759640 0.748605290 0.386234240 C7 C 0.422169220 0.751330550 0.346289310 C8 C 0.302443510 0.680210000 0.131259860 C9 C 0.365529460 0.661960380 0.136160360 C10 C 0.368821490 0.626356080 0.069011510 C11 C 0.309691350 0.607379550 -0.005784460 C12 C 0.246020440 0.625569830 -0.011173520 C13 C 0.245217570 0.663082240 0.061298620 C14 C 0.238556550 0.674644270 0.218853180 C15 C 0.207270170 0.725722810 0.244129660 C16 C 0.141995840 0.697312910 0.252487030 C17 C 0.105032540 0.617064850 0.236114210 C18 C 0.136187620 0.565307500 0.210644560 C19 C 0.205074580 0.598104850 0.202759110 C20 C 0.318457600 0.802004990 0.239047220 C21 C 0.256198050 0.803711180 0.256498060 C22 C 0.251378070 0.871663010 0.280140770 C23 C 0.308107620 0.940748490 0.287468690 C24 C 0.370932450 0.939473460 0.270004420 C25 C 0.373403940 0.866419480 0.245309500 C26 C 0.425577860 1.006715350 0.277301980 C27 C 0.424078090 1.079945250 0.301798040 C28 C 0.306059430 1.011100590 0.311166680 C29 C 0.099936880 0.487681840 0.194934960 C30 C 0.031354450 0.453996820 0.202452980 C31 C 0.038846470 0.585205040 0.243567240 C32 C 0.531307580 0.777591850 0.467353320 C33 C 0.601611910 0.775395130 0.508151210 C34 C 0.590955540 0.711357180 0.376721920 C35 C 0.189056660 0.606947020 -0.083907080 C36 C 0.188873970 0.569615020 -0.156655000 C37 C 0.310127040 0.571339030 -0.075610240 H1 H 0.507917260 0.658064540 0.219812110 H2 H 0.398664810 0.777080380 0.381305030 H3 H 0.415589280 0.612031780 0.071094260 H4 H 0.198180230 0.677086990 0.058426420 H5 H 0.117341050 0.734465140 0.271390860 H6 H 0.229142030 0.560383810 0.183834840 H7 H 0.205187650 0.874487660 0.293600230 H8 H 0.419836740 0.864361430 0.232025790 H9 H 0.011698450 0.619476830 0.262192560 H10 H 0.122648520 0.448664720 0.175938950 H11 H 0.472570860 1.006399150 0.264449950 H12 H 0.261352000 1.017373560 0.325364500 H13 H 0.358260670 1.126468480 0.334969230 H14 H -0.043174710 0.486662460 0.233386290 H15 H 0.254519100 0.527760020 -0.195997660 H16 H 0.355308980 0.555682050 -0.077116860 H17 H 0.141417430 0.620231750 -0.088571420 H18 H 0.676387030 0.738093650 0.483509940 H19 H 0.617670630 0.686492990 0.345470610 H20 H 0.509197720 0.803614230 0.503797010 N1 N 0.005283600 0.509503430 0.227763750 N2 N 0.360204480 1.075184940 0.317562970 N3 N 0.626736760 0.740128350 0.455642190 N4 N 0.253745400 0.554168900 -0.145147160 O1 O 0.468836750 1.142632400 0.310281700 O2 O -0.005380120 0.386793570 0.190322530 O3 O 0.640422680 0.798999900 0.578955770 O4 O 0.142040350 0.550519760 -0.223802670 #END data_SH1_01576 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.009 _cell_length_b 12.2855 _cell_length_c 31.0589 _cell_angle_alpha 90.0 _cell_angle_beta 55.3408 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313743580 0.562405410 0.632359160 C2 C 0.382978920 0.498384270 0.628233250 C3 C 0.424719690 0.432762550 0.581301770 C4 C 0.488744850 0.368958810 0.569939040 C5 C 0.514030830 0.367573750 0.604649700 C6 C 0.472312800 0.433409580 0.651956580 C7 C 0.405234250 0.499223810 0.662139570 C8 C 0.320407340 0.526331540 0.582775940 C9 C 0.386408680 0.449880900 0.553464880 C10 C 0.403099600 0.407231860 0.507707680 C11 C 0.355034140 0.438638400 0.489115950 C12 C 0.288507840 0.515542500 0.518408140 C13 C 0.273412330 0.558102420 0.566376050 C14 C 0.230308540 0.538994610 0.682873200 C15 C 0.194097730 0.638510280 0.711833370 C16 C 0.119332100 0.636152290 0.758298370 C17 C 0.077368680 0.535006890 0.777968780 C18 C 0.113434010 0.434520900 0.749033740 C19 C 0.192319160 0.441386380 0.700294640 C20 C 0.321294520 0.685917900 0.635557470 C21 C 0.249812830 0.728476130 0.682861330 C22 C 0.243887020 0.837278670 0.693531220 C23 C 0.308609100 0.908393290 0.657735410 C24 C 0.380737620 0.866144000 0.610046910 C25 C 0.383999780 0.750912560 0.600618580 C26 C 0.443075450 0.935723530 0.575645600 C27 C 0.440926140 1.050603950 0.584361580 C28 C 0.305847070 1.019148450 0.666568470 C29 C 0.072274690 0.336999970 0.768431790 C30 C -0.006257370 0.328556470 0.816853710 C31 C 0.001580450 0.527871030 0.824754590 C32 C 0.497286860 0.431461810 0.685311480 C33 C 0.563893810 0.366489390 0.675836220 C34 C 0.578413000 0.304530560 0.595090220 C35 C 0.242337090 0.545421090 0.500051800 C36 C 0.256440500 0.503937500 0.452411380 C37 C 0.369219190 0.398042060 0.443075030 H1 H 0.521108940 0.318923390 0.534942530 H2 H 0.373404050 0.548855330 0.697232440 H3 H 0.452333440 0.349670060 0.484961010 H4 H 0.224047330 0.615546070 0.588744050 H5 H 0.090813680 0.709751250 0.780802560 H6 H 0.220164950 0.367276990 0.678181510 H7 H 0.190845610 0.871277670 0.728787290 H8 H 0.437317460 0.717953700 0.565250670 H9 H -0.029781570 0.598589080 0.848842510 H10 H 0.098574680 0.261746920 0.747201210 H11 H 0.497023540 0.905112400 0.540041690 H12 H 0.254486470 1.057559560 0.701063540 H13 H 0.365095540 1.165158230 0.639007050 H14 H -0.091997880 0.427148590 0.876628010 H15 H 0.333852040 0.398866570 0.392753010 H16 H 0.417474410 0.340398440 0.418792110 H17 H 0.192685650 0.602598260 0.521553760 H18 H 0.648107510 0.258381810 0.621116650 H19 H 0.612911950 0.253036400 0.560810990 H20 H 0.466656130 0.480156210 0.720622630 N1 N -0.036505060 0.431619860 0.842318950 N2 N 0.367628530 1.084136230 0.632220270 N3 N 0.600882630 0.304804610 0.628428300 N4 N 0.323038200 0.429024250 0.426515890 O1 O 0.491940380 1.119434070 0.556974230 O2 O -0.048037480 0.247553870 0.837710990 O3 O 0.591174430 0.358307600 0.702286740 O4 O 0.219924290 0.524277360 0.432498450 #END data_SH1_01577 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1171 _cell_length_b 16.5369 _cell_length_c 15.6353 _cell_angle_alpha 90.0 _cell_angle_beta 68.3534 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298918510 0.208547260 0.601385380 C2 C 0.281966660 0.293797660 0.642946180 C3 C 0.196231450 0.331782740 0.629687160 C4 C 0.167732370 0.408347090 0.661608380 C5 C 0.223080530 0.450425970 0.707997810 C6 C 0.309449890 0.412578950 0.721598220 C7 C 0.336381850 0.331835030 0.686677480 C8 C 0.213714700 0.201913060 0.562980120 C9 C 0.154434140 0.275516950 0.580726770 C10 C 0.074290840 0.282559910 0.552157640 C11 C 0.049602670 0.216897480 0.504811080 C12 C 0.108926680 0.142632950 0.486705360 C13 C 0.192598200 0.138259710 0.518212270 C14 C 0.405733670 0.196204890 0.528179540 C15 C 0.456647290 0.129982080 0.553740060 C16 C 0.553145830 0.108591850 0.497877110 C17 C 0.603153690 0.151981190 0.414340090 C18 C 0.552381940 0.218696140 0.388164160 C19 C 0.450757360 0.238839000 0.449396400 C20 C 0.294261050 0.142282380 0.671456980 C21 C 0.388390280 0.096965220 0.641475520 C22 C 0.400555690 0.034780720 0.694017570 C23 C 0.319881500 0.014961210 0.778480950 C24 C 0.224927370 0.060302510 0.809095880 C25 C 0.215924620 0.125241680 0.751243140 C26 C 0.147281020 0.040615340 0.891018320 C27 C 0.154838420 -0.023788450 0.949503040 C28 C 0.328058730 -0.047339410 0.834361370 C29 C 0.601495290 0.260315790 0.307107330 C30 C 0.702605470 0.241158660 0.245310610 C31 C 0.700757120 0.132925250 0.355226570 C32 C 0.362540340 0.453868280 0.766608040 C33 C 0.336879160 0.534241070 0.801827930 C34 C 0.197595440 0.527991640 0.741697150 C35 C 0.084365520 0.079401260 0.440802390 C36 C 0.001393160 0.082636420 0.408929260 C37 C -0.030662780 0.220724920 0.474363820 H1 H 0.103622500 0.438220220 0.652527350 H2 H 0.400577960 0.302650880 0.696195230 H3 H 0.028571520 0.337196930 0.564636870 H4 H 0.237693260 0.083347200 0.505318950 H5 H 0.593049780 0.059089330 0.515512440 H6 H 0.411708920 0.288423520 0.431005230 H7 H 0.470502780 -0.000188640 0.673035320 H8 H 0.145652770 0.159713450 0.772967340 H9 H 0.744207630 0.084155300 0.369275670 H10 H 0.564382770 0.310060440 0.286984390 H11 H 0.076303410 0.073979900 0.914434090 H12 H 0.396024290 -0.084244460 0.816915880 H13 H 0.257595600 -0.110374100 0.953985020 H14 H 0.817458120 0.160405640 0.234192880 H15 H -0.111087040 0.161355710 0.407934380 H16 H -0.078850630 0.273686050 0.484872610 H17 H 0.128029820 0.023866230 0.426978550 H18 H 0.231813540 0.622946350 0.809525310 H19 H 0.134397620 0.560747190 0.734626600 H20 H 0.426935390 0.426250970 0.777093590 N1 N 0.745954250 0.174774350 0.277080240 N2 N 0.250941920 -0.064646690 0.913477490 N3 N 0.251016430 0.566142960 0.785063850 N4 N -0.052168920 0.158021740 0.430004410 O1 O 0.091794050 -0.046496370 1.022760740 O2 O 0.753228500 0.273430940 0.172441900 O3 O 0.377906150 0.576320520 0.842395130 O4 O -0.027198060 0.031005150 0.367968690 #END data_SH1_01578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.6344 _cell_length_b 9.2422 _cell_length_c 24.4592 _cell_angle_alpha 90.0 _cell_angle_beta 63.3597 _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 0.713413600 0.755309800 0.341413700 C2 C 0.663023380 0.642020270 0.334870180 C3 C 0.589871840 0.697291550 0.359303580 C4 C 0.536004510 0.613506230 0.358076640 C5 C 0.552443000 0.471419400 0.332572880 C6 C 0.625943670 0.415066440 0.307894030 C7 C 0.680730550 0.507641570 0.310272220 C8 C 0.661225740 0.881160210 0.372192020 C9 C 0.588771820 0.843728340 0.382153300 C10 C 0.533546860 0.940875660 0.409156200 C11 C 0.547884310 1.079184840 0.427395680 C12 C 0.620671290 1.117614420 0.417516690 C13 C 0.676945960 1.011437650 0.388897930 C14 C 0.752176350 0.701124970 0.378308850 C15 C 0.829837480 0.710706980 0.342091590 C16 C 0.874904590 0.667756250 0.366283980 C17 C 0.844824640 0.613537330 0.427400870 C18 C 0.766713340 0.603590530 0.464126310 C19 C 0.721594730 0.650212780 0.436514380 C20 C 0.777231200 0.796906830 0.280271590 C21 C 0.845179640 0.769352570 0.282059120 C22 C 0.909205040 0.798857540 0.232075890 C23 C 0.908504550 0.856897710 0.178240990 C24 C 0.840325510 0.884914240 0.176107170 C25 C 0.774381780 0.851984970 0.229976280 C26 C 0.840256560 0.941124340 0.123736640 C27 C 0.905317950 0.974563900 0.069689840 C28 C 0.971657500 0.888746980 0.126347870 C29 C 0.738142820 0.550930620 0.523270340 C30 C 0.782169820 0.504018630 0.551523280 C31 C 0.887869070 0.568598540 0.454187800 C32 C 0.641278610 0.277303510 0.283304300 C33 C 0.587485190 0.183606660 0.280540150 C34 C 0.500062120 0.381967680 0.330155710 C35 C 0.633971240 1.251861050 0.435349140 C36 C 0.578674710 1.358912920 0.463892220 C37 C 0.494065820 1.181635990 0.454912440 H1 H 0.480624850 0.652489540 0.376133050 H2 H 0.735851040 0.467434210 0.292078140 H3 H 0.478652430 0.915407140 0.417148660 H4 H 0.731561650 1.038193170 0.381166660 H5 H 0.933420160 0.673853420 0.340034080 H6 H 0.663216110 0.643568010 0.463213290 H7 H 0.960966870 0.779141610 0.232250020 H8 H 0.723021430 0.872190480 0.229223890 H9 H 0.946547510 0.572233360 0.430188870 H10 H 0.680083490 0.543091710 0.550993720 H11 H 0.789811670 0.962374620 0.121669340 H12 H 1.024826750 0.871300080 0.123900820 H13 H 1.015907570 0.966247010 0.038529520 H14 H 0.890035170 0.485365630 0.531031590 H15 H 0.469349630 1.385282230 0.491731870 H16 H 0.438340250 1.162193720 0.464023310 H17 H 0.687948380 1.281543450 0.428206270 H18 H 0.478354420 0.183988590 0.304322890 H19 H 0.443942370 0.415110580 0.347470270 H20 H 0.695802850 0.234325740 0.264813760 N1 N 0.858097180 0.518054220 0.511778220 N2 N 0.969387110 0.943254480 0.076335380 N3 N 0.517063560 0.248767930 0.305905540 N4 N 0.509103100 1.310904980 0.471597910 O1 O 0.911858160 1.024144980 0.021169510 O2 O 0.763155240 0.455954950 0.602988050 O3 O 0.594635920 0.060890940 0.260047130 O4 O 0.583996150 1.480082810 0.481445380 #END data_SH1_01579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.2271 _cell_length_b 12.5448 _cell_length_c 24.2383 _cell_angle_alpha 90.0 _cell_angle_beta 53.558 _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 0.378366710 1.203537720 0.536632610 C2 C 0.372840800 1.222254040 0.603598860 C3 C 0.361432080 1.123488890 0.641060270 C4 C 0.354946140 1.122106750 0.702498970 C5 C 0.359500420 1.218616860 0.729343080 C6 C 0.370978090 1.318322090 0.691924950 C7 C 0.377465930 1.315509650 0.627435340 C8 C 0.368894260 1.083547620 0.539858210 C9 C 0.359018560 1.038552900 0.602027760 C10 C 0.349552410 0.932227920 0.615237730 C11 C 0.349492070 0.866107890 0.567337860 C12 C 0.359400020 0.910836260 0.504658100 C13 C 0.369151880 1.023299150 0.493151170 C14 C 0.344868030 1.271688150 0.530542100 C15 C 0.371411260 1.336820290 0.469498240 C16 C 0.348367710 1.403937590 0.454127590 C17 C 0.298043740 1.409238400 0.498652460 C18 C 0.271094100 1.343915910 0.560179310 C19 C 0.297046790 1.274532030 0.574067980 C20 C 0.426870120 1.236678410 0.472535940 C21 C 0.421624120 1.315385650 0.433980250 C22 C 0.460622490 1.356023610 0.374724580 C23 C 0.506443740 1.320303910 0.351248170 C24 C 0.511997240 1.241106770 0.389782720 C25 C 0.469801600 1.200787180 0.451866610 C26 C 0.556536500 1.207069380 0.366596100 C27 C 0.598930330 1.246274390 0.304948240 C28 C 0.547110740 1.358727280 0.291660580 C29 C 0.222366270 1.349653230 0.602951580 C30 C 0.195926940 1.418214980 0.589983390 C31 C 0.272907920 1.475710990 0.485594410 C32 C 0.375301650 1.411342140 0.718385960 C33 C 0.368972120 1.415708640 0.782468150 C34 C 0.353310490 1.221845760 0.791257050 C35 C 0.359256410 0.846092940 0.458606800 C36 C 0.349630900 0.734025610 0.469174080 C37 C 0.340146800 0.758033020 0.578096360 H1 H 0.346352700 1.048975390 0.731637100 H2 H 0.386044520 1.389104740 0.598815370 H3 H 0.342026440 0.896480570 0.661553770 H4 H 0.376616390 1.058053320 0.446685420 H5 H 0.367483080 1.453691210 0.408595800 H6 H 0.277540640 1.225234070 0.619723790 H7 H 0.457636120 1.415211060 0.344826810 H8 H 0.473259760 1.141671040 0.481269400 H9 H 0.290101570 1.527102010 0.440962520 H10 H 0.201973940 1.301369300 0.648869400 H11 H 0.561060610 1.148157260 0.394891570 H12 H 0.546275040 1.417828250 0.259788770 H13 H 0.619362580 1.352295100 0.227093080 H14 H 0.207444170 1.527997290 0.518413620 H15 H 0.333441450 0.618650250 0.540453230 H16 H 0.332402680 0.718069820 0.623370970 H17 H 0.366585410 0.878583930 0.411803000 H18 H 0.353212390 1.315405580 0.860674560 H19 H 0.344700850 1.151382930 0.822514390 H20 H 0.383835600 1.485978240 0.690947480 N1 N 0.225566720 1.479072340 0.528374640 N2 N 0.589765120 1.323708450 0.270795610 N3 N 0.357806420 1.313778820 0.815280940 N4 N 0.340331160 0.697735840 0.532151890 O1 O 0.639832510 1.222279320 0.279643300 O2 O 0.153201830 1.429900060 0.623826850 O3 O 0.371886880 1.492598790 0.810709320 O4 O 0.348532870 0.669459970 0.432404800 #END data_SH1_01580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.021 _cell_length_b 8.9684 _cell_length_c 37.7869 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.949055370 0.249924290 0.883901790 C2 C 0.945586720 0.202534370 0.844965270 C3 C 0.890089810 0.227276270 0.831440780 C4 C 0.877809520 0.192494650 0.797122920 C5 C 0.920055020 0.131716810 0.774792210 C6 C 0.976005420 0.106513510 0.788220140 C7 C 0.986807150 0.145033600 0.824561420 C8 C 0.889616270 0.304359780 0.891165110 C9 C 0.855818130 0.289636560 0.859729710 C10 C 0.801194430 0.331909570 0.860364330 C11 C 0.777822350 0.390554130 0.892199400 C12 C 0.811586060 0.405695370 0.923941120 C13 C 0.868895530 0.359548510 0.921891590 C14 C 0.967530160 0.123634240 0.908620780 C15 C 1.017229060 0.166203810 0.927641130 C16 C 1.040865620 0.069559740 0.951198120 C17 C 1.016192010 -0.073306310 0.956873700 C18 C 0.966168720 -0.116915390 0.937827090 C19 C 0.942898730 -0.011068990 0.913301650 C20 C 0.993498180 0.369171660 0.890848330 C21 C 1.033131470 0.316552860 0.916757530 C22 C 1.076418860 0.405673550 0.926866690 C23 C 1.082203290 0.550672400 0.911697960 C24 C 1.042474000 0.604385630 0.885607090 C25 C 0.997610630 0.506200470 0.875859350 C26 C 1.048463860 0.744994710 0.871077400 C27 C 1.092832770 0.844268230 0.880444160 C28 C 1.125205240 0.645508770 0.920947400 C29 C 0.942605110 -0.255540020 0.943522420 C30 C 0.965163810 -0.362348620 0.967815270 C31 C 1.038338000 -0.175467270 0.980396930 C32 C 1.016610190 0.047582250 0.766371080 C33 C 1.006646390 0.008562140 0.730142170 C34 C 0.909943360 0.094483430 0.739863380 C35 C 0.788541460 0.462637590 0.954633820 C36 C 0.731602840 0.509137350 0.957180810 C37 C 0.722803460 0.435060650 0.894340120 H1 H 0.836451970 0.210006840 0.786324760 H2 H 1.028295720 0.127014120 0.835031740 H3 H 0.774923730 0.321987800 0.837112760 H4 H 0.894706990 0.370019220 0.945303030 H5 H 1.078194260 0.098840710 0.965816080 H6 H 0.905601250 -0.041661750 0.898857410 H7 H 1.106747430 0.368777180 0.946274960 H8 H 0.967580280 0.544381200 0.856443790 H9 H 1.075500410 -0.152332330 0.995701050 H10 H 0.905372260 -0.289088810 0.929484640 H11 H 1.019125410 0.786045520 0.851637380 H12 H 1.156662990 0.614648400 0.940154580 H13 H 1.161264900 0.850054520 0.913174430 H14 H 1.030755370 -0.383220450 1.002491940 H15 H 0.661574150 0.522161200 0.925967350 H16 H 0.694660280 0.427704270 0.871994270 H17 H 0.813307870 0.474369330 0.978404570 H18 H 0.942699840 0.010523210 0.693907250 H19 H 0.869494220 0.109523190 0.727675710 H20 H 1.058385540 0.028389980 0.776101590 N1 N 1.014249700 -0.309079730 0.985212090 N2 N 1.129633470 0.781335810 0.906246930 N3 N 0.950476270 0.037472590 0.719460580 N4 N 0.701918770 0.489856490 0.924636530 O1 O 1.102255240 0.969888560 0.869452110 O2 O 0.948093900 -0.487114260 0.974953140 O3 O 1.039008450 -0.043817130 0.708512110 O4 O 0.706890830 0.560633640 0.982662300 #END data_SH1_01581 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.6002 _cell_length_b 13.8976 _cell_length_c 26.061 _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 0.959188870 0.361497950 0.630041930 C2 C 0.999889730 0.273227430 0.628686070 C3 C 0.980559820 0.202569670 0.665738650 C4 C 1.010751600 0.117977370 0.670920000 C5 C 1.061371590 0.099946070 0.639574250 C6 C 1.081084980 0.170724100 0.602197910 C7 C 1.047749840 0.258678460 0.598230930 C8 C 0.914559100 0.333699230 0.671823580 C9 C 0.928306750 0.239595550 0.692150830 C10 C 0.893935730 0.200750430 0.729964210 C11 C 0.844499840 0.253612590 0.749185000 C12 C 0.830394500 0.348365530 0.728911320 C13 C 0.867983870 0.386077700 0.689108030 C14 C 0.992114260 0.455568380 0.641509780 C15 C 0.982925460 0.523954240 0.600519710 C16 C 1.008449400 0.612930330 0.602988810 C17 C 1.044139440 0.637785390 0.646214250 C18 C 1.053580780 0.569329140 0.687615950 C19 C 1.025719450 0.476551870 0.683172840 C20 C 0.930200070 0.383483500 0.578137650 C21 C 0.945015020 0.479813080 0.561713750 C22 C 0.923699720 0.514250510 0.516233720 C23 C 0.886812590 0.454582540 0.485149260 C24 C 0.871713710 0.357555410 0.501431580 C25 C 0.895288810 0.324691860 0.549663010 C26 C 0.835960550 0.300359600 0.471033730 C27 C 0.812092890 0.331802730 0.422924860 C28 C 0.864032790 0.485723050 0.438781650 C29 C 1.088221730 0.594130760 0.729308590 C30 C 1.116307620 0.686089570 0.734403460 C31 C 1.071016490 0.726783390 0.650712440 C32 C 1.130169530 0.152547510 0.572035190 C33 C 1.163900430 0.065459380 0.575435160 C34 C 1.093579510 0.015610210 0.643201070 C35 C 0.782412680 0.398951620 0.747793580 C36 C 0.744506190 0.362608620 0.787389240 C37 C 0.808228610 0.217792080 0.787416870 H1 H 0.997138630 0.063738230 0.698463340 H2 H 1.061799750 0.312290010 0.570563420 H3 H 0.903319360 0.130208180 0.745877760 H4 H 0.858142930 0.456634470 0.673528040 H5 H 1.002238050 0.665589220 0.572706600 H6 H 1.032270270 0.424571630 0.713679570 H7 H 0.934174880 0.586337730 0.503032620 H8 H 0.884491130 0.252533470 0.562426650 H9 H 1.066368310 0.782123870 0.621696740 H10 H 1.095525490 0.543713030 0.760330150 H11 H 0.824456840 0.228037500 0.482796900 H12 H 0.873005530 0.556906330 0.423695640 H13 H 0.812963250 0.451436040 0.376405690 H14 H 1.123881180 0.813577450 0.694786630 H15 H 0.735687480 0.242308380 0.832783440 H16 H 0.815468010 0.147867720 0.804714800 H17 H 0.771530070 0.469528350 0.732969540 H18 H 1.164354270 -0.061415140 0.616141070 H19 H 1.082054570 -0.041018940 0.669982310 H20 H 1.145211780 0.204742560 0.544098890 N1 N 1.104358590 0.748222010 0.691811190 N2 N 0.829449730 0.428040160 0.410318790 N3 N 1.141025880 0.000563060 0.613226240 N4 N 0.762013580 0.269096660 0.804767830 O1 O 0.780291500 0.287984630 0.393064270 O2 O 1.147634520 0.715788690 0.769177620 O3 O 1.207657820 0.041689710 0.550988130 O4 O 0.701235600 0.400497280 0.806924080 #END data_SH1_01582 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.098 _cell_length_b 23.4159 _cell_length_c 28.0343 _cell_angle_alpha 90.0 _cell_angle_beta 54.2915 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000224860 0.160916460 0.936201960 C2 C -0.148347740 0.142334430 0.980081000 C3 C -0.159492520 0.101847630 1.021583470 C4 C -0.283570210 0.079685450 1.064716330 C5 C -0.401750510 0.096749630 1.068479460 C6 C -0.391317290 0.137481590 1.026863630 C7 C -0.258279390 0.159573600 0.982256220 C8 C 0.072718680 0.126717440 0.957079570 C9 C -0.024127870 0.092287640 1.007501490 C10 C 0.019045030 0.058315630 1.033235950 C11 C 0.160053450 0.057082330 1.010038360 C12 C 0.258114530 0.091619240 0.959300780 C13 C 0.207443860 0.126674350 0.933797230 C14 C 0.055798770 0.149000540 0.872058260 C15 C 0.102923380 0.201319760 0.838422710 C16 C 0.156618850 0.200404240 0.779958130 C17 C 0.165825580 0.147563580 0.752421530 C18 C 0.118609400 0.094735170 0.785995410 C19 C 0.062863330 0.097997660 0.847448290 C20 C 0.020696380 0.225621210 0.935596550 C21 C 0.081424480 0.248237690 0.877329820 C22 C 0.108553410 0.305293920 0.866937010 C23 C 0.076568860 0.342292230 0.913898240 C24 C 0.015439040 0.319834490 0.972655890 C25 C -0.011094620 0.259417380 0.981303330 C26 C -0.015152070 0.356040640 1.017827830 C27 C 0.010493380 0.416270420 1.010069730 C28 C 0.101793600 0.400362140 0.905878110 C29 C 0.128000560 0.043789720 0.758898500 C30 C 0.183151390 0.039700040 0.697804370 C31 C 0.219280140 0.144144330 0.693411400 C32 C -0.506408200 0.153716190 1.030894930 C33 C -0.639635920 0.132194780 1.074973570 C34 C -0.529820150 0.075684400 1.111221380 C35 C 0.394446610 0.090113070 0.937185680 C36 C 0.446771260 0.055498940 0.961969750 C37 C 0.209367540 0.023496960 1.034331350 H1 H -0.294668740 0.049210200 1.096424260 H2 H -0.248548720 0.189995950 0.950842840 H3 H -0.051640410 0.032053000 1.071146820 H4 H 0.279091280 0.152715300 0.895934220 H5 H 0.192725700 0.239106370 0.753719540 H6 H 0.027128270 0.059032400 0.873185350 H7 H 0.154122820 0.323344310 0.823573560 H8 H -0.056633570 0.241908760 1.024830300 H9 H 0.256852390 0.181346940 0.665098150 H10 H 0.093161510 0.004228810 0.783487170 H11 H -0.060668200 0.339762260 1.061722670 H12 H 0.147062560 0.420719500 0.863597370 H13 H 0.089454450 0.476648720 0.944586110 H14 H 0.265997780 0.091744520 0.625406930 H15 H 0.377781110 -0.001555970 1.029669260 H16 H 0.143590150 -0.003562250 1.072162490 H17 H 0.468268950 0.115651850 0.899439970 H18 H -0.732652120 0.076837320 1.145174460 H19 H -0.546989560 0.045193550 1.143996350 H20 H -0.499764210 0.184005440 1.000143760 N1 N 0.226707100 0.093851750 0.668655690 N2 N 0.070640940 0.434164030 0.950856510 N3 N -0.639241430 0.092485250 1.113721460 N4 N 0.342551810 0.023178170 1.011601380 O1 O -0.012051140 0.452132900 1.046407110 O2 O 0.196433150 -0.002579700 0.669343920 O3 O -0.747730870 0.143358380 1.082757510 O4 O 0.564112190 0.050747710 0.946306080 #END data_SH1_01583 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.5791 _cell_length_b 8.5977 _cell_length_c 22.6376 _cell_angle_alpha 90.0 _cell_angle_beta 82.6833 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122680660 0.653750000 0.112698250 C2 C 0.124016910 0.588382410 0.175406110 C3 C 0.157623530 0.619994710 0.194616770 C4 C 0.164431740 0.571595460 0.249448990 C5 C 0.138195620 0.489820690 0.287506250 C6 C 0.104310080 0.457591020 0.268473270 C7 C 0.098444740 0.511064290 0.210304500 C8 C 0.159110930 0.726053450 0.098155270 C9 C 0.179111990 0.704304270 0.147315270 C10 C 0.212469570 0.760079050 0.143704230 C11 C 0.227375540 0.839753590 0.091192750 C12 C 0.207401660 0.862077060 0.041536440 C13 C 0.172376520 0.801095300 0.047558590 C14 C 0.114661380 0.529931590 0.067589330 C15 C 0.083633090 0.571630200 0.041583240 C16 C 0.071767070 0.476868960 0.000072290 C17 C 0.090182370 0.336830320 -0.017377080 C18 C 0.121432180 0.294114320 0.008603270 C19 C 0.132849270 0.397894470 0.052147290 C20 C 0.092926850 0.770630060 0.109655980 C21 C 0.070323470 0.719015440 0.067343670 C22 C 0.042011070 0.806356220 0.057662240 C23 C 0.034936300 0.948502900 0.089545860 C24 C 0.057570560 1.001191020 0.132199840 C25 C 0.087057980 0.904967990 0.140771130 C26 C 0.050480160 1.139031250 0.162848310 C27 C 0.021263880 1.236319840 0.154919440 C28 C 0.006654250 1.041442640 0.081517360 C29 C 0.139073240 0.158234510 -0.008612300 C30 C 0.128108760 0.053509740 -0.051865140 C31 C 0.079352280 0.236666180 -0.059182440 C32 C 0.079085550 0.378291330 0.305674380 C33 C 0.084441800 0.324169630 0.363701050 C34 C 0.143668120 0.438149830 0.343426820 C35 C 0.222084540 0.939418600 -0.009114340 C36 C 0.256893370 1.000903930 -0.015922390 C37 C 0.261004590 0.898585120 0.085131010 H1 H 0.189461760 0.593879910 0.264926780 H2 H 0.073327920 0.488082940 0.195362820 H3 H 0.228039730 0.745267720 0.180005940 H4 H 0.157090020 0.816643590 0.010976770 H5 H 0.048528340 0.505547580 -0.020128040 H6 H 0.156101450 0.367927870 0.072004930 H7 H 0.024630970 0.770162090 0.026123510 H8 H 0.104226730 0.942423810 0.172399780 H9 H 0.056366000 0.259321630 -0.080800060 H10 H 0.162359910 0.125373400 0.010447540 H11 H 0.067160330 1.179297420 0.194693570 H12 H -0.011556370 1.011163350 0.050658170 H13 H -0.020154290 1.241937200 0.105969390 H14 H 0.089064330 0.033006290 -0.105412180 H15 H 0.299016380 1.015759800 0.031162270 H16 H 0.277736330 0.887228490 0.119880750 H17 H 0.207443070 0.956654220 -0.046325560 H18 H 0.122751180 0.324067110 0.419182190 H19 H 0.168115680 0.457071050 0.361191380 H20 H 0.053778900 0.353710240 0.291940700 N1 N 0.097185790 0.105699790 -0.074759490 N2 N 0.000623960 1.174595570 0.112125450 N3 N 0.118516310 0.361487090 0.378289520 N4 N 0.274360960 0.973067070 0.035222480 O1 O 0.012473760 1.359462710 0.179304740 O2 O 0.141489890 -0.068793520 -0.070388970 O3 O 0.064253090 0.253519410 0.400158860 O4 O 0.272489860 1.070683490 -0.058238100 #END data_SH1_01584 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.9525 _cell_length_b 35.299 _cell_length_c 10.0972 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.442232250 0.889282570 0.295422880 C2 C 0.428329730 0.919244410 0.190479300 C3 C 0.387344030 0.945565350 0.241032570 C4 C 0.368945690 0.974675070 0.163310140 C5 C 0.390425170 0.978889440 0.032217840 C6 C 0.431685560 0.952508160 -0.019332090 C7 C 0.449705230 0.922329620 0.066512530 C8 C 0.404809340 0.901304970 0.411286910 C9 C 0.372944380 0.934582020 0.376243390 C10 C 0.336756510 0.950121620 0.465583040 C11 C 0.330671470 0.933307310 0.593390980 C12 C 0.362604360 0.899812440 0.629358000 C13 C 0.400155830 0.884535350 0.531687950 C14 C 0.431383850 0.848617550 0.248527810 C15 C 0.481976350 0.826453870 0.256771510 C16 C 0.481646090 0.789246820 0.219590010 C17 C 0.431126820 0.772473830 0.172705760 C18 C 0.380045240 0.794605430 0.164147300 C19 C 0.382603290 0.833681470 0.204504070 C20 C 0.504414620 0.887968520 0.331372220 C21 C 0.526696230 0.850550160 0.307495420 C22 C 0.581621990 0.843115360 0.332982250 C23 C 0.616733990 0.872481440 0.383191630 C24 C 0.594600210 0.910210010 0.407468640 C25 C 0.536460480 0.916581570 0.379021810 C26 C 0.628968420 0.938448590 0.456093490 C27 C 0.686920180 0.932646070 0.484981610 C28 C 0.672612610 0.866543060 0.410705220 C29 C 0.331342700 0.778085040 0.118611360 C30 C 0.327986810 0.739249430 0.078003920 C31 C 0.428394660 0.734954960 0.133807310 C32 C 0.452212090 0.956843350 -0.146438660 C33 C 0.434782120 0.986691770 -0.233312300 C34 C 0.373284700 1.007815230 -0.050726640 C35 C 0.356400230 0.883752990 0.753407500 C36 C 0.319242830 0.898551030 0.851892180 C37 C 0.294668550 0.947842980 0.687637480 H1 H 0.338187660 0.994824620 0.198940800 H2 H 0.480455740 0.902386930 0.029749600 H3 H 0.312341160 0.975108500 0.441702450 H4 H 0.424311880 0.859563660 0.556755200 H5 H 0.519083930 0.771987640 0.224829860 H6 H 0.344917770 0.850625320 0.198789710 H7 H 0.599375590 0.815250280 0.315895760 H8 H 0.519225350 0.944542740 0.396532590 H9 H 0.464410580 0.716396310 0.136917710 H10 H 0.293094770 0.794306010 0.111865080 H11 H 0.612912670 0.966626580 0.474506470 H12 H 0.692573320 0.839334330 0.395580130 H13 H 0.745558230 0.890092160 0.477719470 H14 H 0.378678780 0.692412430 0.061806180 H15 H 0.263308480 0.942278820 0.875518920 H16 H 0.269271790 0.972703140 0.669316360 H17 H 0.379968630 0.858821250 0.781173050 H18 H 0.381404120 1.032370200 -0.233680850 H19 H 0.342718390 1.028731700 -0.020493890 H20 H 0.482932310 0.937366040 -0.185763610 N1 N 0.380297630 0.719915730 0.090101970 N2 N 0.704672350 0.894692940 0.457858380 N3 N 0.394195620 1.011097270 -0.173608770 N4 N 0.289785270 0.931445250 0.807102090 O1 O 0.721041350 0.955265330 0.527867790 O2 O 0.287625710 0.721737210 0.036436380 O3 O 0.449887690 0.993281990 -0.346578870 O4 O 0.310373250 0.886852360 0.963814310 #END data_SH1_01585 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.3141 _cell_length_b 26.3939 _cell_length_c 24.58 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.802600670 0.590464350 0.126532670 C2 C 0.926231310 0.594943080 0.132369470 C3 C 0.970697480 0.548788230 0.154789800 C4 C 1.079923290 0.544633260 0.163402140 C5 C 1.149589540 0.586080280 0.150142580 C6 C 1.105416240 0.632650910 0.127561230 C7 C 0.989810290 0.635111930 0.119263840 C8 C 0.781224790 0.536827600 0.148014430 C9 C 0.881906330 0.513200880 0.164366380 C10 C 0.881425230 0.465075560 0.184809000 C11 C 0.781077400 0.438380960 0.189878530 C12 C 0.679425170 0.461918530 0.173504300 C13 C 0.684322030 0.512681230 0.152222690 C14 C 0.740298740 0.631580640 0.157674070 C15 C 0.672105110 0.660076490 0.120908390 C16 C 0.609294340 0.698734260 0.140276770 C17 C 0.611494020 0.710732850 0.196911640 C18 C 0.679924720 0.682214830 0.234158260 C19 C 0.744558560 0.641857840 0.211715010 C20 C 0.762669510 0.598512030 0.068064170 C21 C 0.685806380 0.639828720 0.066036740 C22 C 0.639925570 0.653471020 0.017606430 C23 C 0.668375440 0.626709550 -0.030826160 C24 C 0.745672620 0.585085180 -0.029098410 C25 C 0.791690230 0.572196650 0.022931770 C26 C 0.772673330 0.559421660 -0.076245030 C27 C 0.727739350 0.571701640 -0.128387110 C28 C 0.624467170 0.638907310 -0.080927090 C29 C 0.681446070 0.694143350 0.288935350 C30 C 0.617709130 0.734168010 0.312015030 C31 C 0.549595310 0.749447410 0.218722110 C32 C 1.173602390 0.672566570 0.114866800 C33 C 1.288829300 0.670821920 0.122838770 C34 C 1.260695370 0.583953500 0.158017490 C35 C 0.582690930 0.435729690 0.178579910 C36 C 0.576205930 0.385197690 0.199665650 C37 C 0.775829170 0.389617470 0.210294580 H1 H 1.115343140 0.510377070 0.180194570 H2 H 0.955425340 0.669543900 0.102456610 H3 H 0.955930790 0.446481690 0.197380540 H4 H 0.609322690 0.530841650 0.139806470 H5 H 0.557381970 0.720715580 0.113510640 H6 H 0.796093560 0.620181570 0.238879000 H7 H 0.581983090 0.684364160 0.014992760 H8 H 0.849471790 0.541253970 0.025002000 H9 H 0.496337250 0.772623170 0.193972930 H10 H 0.732085880 0.673151470 0.317002960 H11 H 0.830117100 0.528386050 -0.075406320 H12 H 0.566304690 0.669358960 -0.085975230 H13 H 0.620165550 0.622283810 -0.162359100 H14 H 0.507658040 0.788326330 0.287788780 H15 H 0.677203810 0.329696490 0.229610090 H16 H 0.847515930 0.369207000 0.223469450 H17 H 0.506580210 0.452900970 0.166512580 H18 H 1.405587550 0.621635420 0.151082220 H19 H 1.300497940 0.550763770 0.174629890 H20 H 1.141557150 0.707394530 0.098039340 N1 N 0.553260150 0.759901960 0.272165030 N2 N 0.652717680 0.613088130 -0.125832690 N3 N 1.324294110 0.623524800 0.145179420 N4 N 0.680291410 0.365402920 0.214604500 O1 O 0.745375990 0.551856870 -0.172420760 O2 O 0.612514870 0.748036940 0.359369260 O3 O 1.356550160 0.703448630 0.113210620 O4 O 0.496053920 0.358554350 0.205979050 #END data_SH1_01586 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 27.8306 _cell_length_b 27.8306 _cell_length_c 21.0518 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.188891980 0.307651580 0.483530250 C2 C -0.197427490 0.253209250 0.483005920 C3 C -0.222060550 0.238527190 0.540217520 C4 C -0.233260950 0.191259410 0.549506360 C5 C -0.220493570 0.156586900 0.502445950 C6 C -0.195699210 0.171098880 0.444744030 C7 C -0.184722120 0.221327350 0.437234750 C8 C -0.211279170 0.322486370 0.547147210 C9 C -0.230545300 0.280948200 0.579491510 C10 C -0.252230350 0.286094550 0.637303840 C11 C -0.255713780 0.332649670 0.665437220 C12 C -0.236404660 0.374620710 0.633162410 C13 C -0.213902460 0.367274580 0.572359940 C14 C -0.135712350 0.321398260 0.477641480 C15 C -0.128386240 0.351835220 0.422892590 C16 C -0.083404200 0.368305300 0.408749380 C17 C -0.043821070 0.355279380 0.448319240 C18 C -0.050922750 0.324660880 0.503503680 C19 C -0.099009210 0.308257080 0.516337480 C20 C -0.211152220 0.333503670 0.426313610 C21 C -0.174580380 0.359246410 0.391461290 C22 C -0.186673610 0.384872840 0.338480010 C23 C -0.235537230 0.386029500 0.317857060 C24 C -0.272540320 0.360209320 0.352695640 C25 C -0.257936820 0.333757770 0.408199510 C26 C -0.319756270 0.361561830 0.332309710 C27 C -0.334971640 0.387679780 0.277195880 C28 C -0.249794330 0.411366460 0.264581550 C29 C -0.012342330 0.312262860 0.541516610 C30 C 0.035762260 0.328231900 0.529501440 C31 C 0.002452270 0.370921660 0.436251660 C32 C -0.183493200 0.137228590 0.399471260 C33 C -0.194112820 0.087091610 0.406107480 C34 C -0.230934650 0.108288850 0.509378080 C35 C -0.239971170 0.419546970 0.660825590 C36 C -0.262232640 0.427562610 0.721289950 C37 C -0.277279560 0.339942950 0.723829540 H1 H -0.251749670 0.179306880 0.592064430 H2 H -0.166245120 0.232810820 0.394501880 H3 H -0.266989220 0.255469860 0.662571590 H4 H -0.199296090 0.398159030 0.547595270 H5 H -0.076946910 0.391209300 0.367901230 H6 H -0.104989110 0.285389630 0.557286600 H7 H -0.159883820 0.404514520 0.311467130 H8 H -0.285044450 0.314288970 0.434780460 H9 H 0.011018890 0.393831780 0.396198520 H10 H -0.017239260 0.289496070 0.582702590 H11 H -0.347574030 0.342469890 0.357895370 H12 H -0.224639800 0.431608270 0.235808100 H13 H -0.306138700 0.430468880 0.207182620 H14 H 0.072791180 0.369726920 0.465087990 H15 H -0.295908160 0.389153410 0.791961080 H16 H -0.292613900 0.310734160 0.751175670 H17 H -0.225717690 0.451018560 0.637203880 H18 H -0.226284370 0.041153280 0.469808170 H19 H -0.249316620 0.094313350 0.550826130 H20 H -0.165036300 0.147649530 0.356355950 N1 N 0.039015650 0.358107440 0.474286520 N2 N -0.296018060 0.411820470 0.246266290 N3 N -0.218493960 0.076457470 0.464336360 N4 N -0.280057360 0.384144390 0.749166610 O1 O -0.375317530 0.391438220 0.254852690 O2 O 0.072347420 0.319653630 0.559513900 O3 O -0.185160650 0.054173080 0.369570740 O4 O -0.267417010 0.465293850 0.750156120 #END data_SH1_01587 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.782 _cell_length_b 14.9455 _cell_length_c 36.4662 _cell_angle_alpha 90.0 _cell_angle_beta 41.6883 _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 0.040058180 0.724411300 0.901530910 C2 C 0.019203910 0.649169650 0.885112050 C3 C -0.061355350 0.615290170 0.933156090 C4 C -0.092187060 0.547652060 0.927814430 C5 C -0.044404680 0.510795890 0.874605040 C6 C 0.036724930 0.544557940 0.826063320 C7 C 0.066395460 0.615877570 0.833901640 C8 C -0.037190170 0.729873900 0.964076380 C9 C -0.095889560 0.664711910 0.981508120 C10 C -0.169390400 0.658140000 1.035907310 C11 C -0.187733230 0.715924210 1.075277230 C12 C -0.128952640 0.781668540 1.058035650 C13 C -0.052407440 0.785898820 1.000254900 C14 C 0.116696920 0.705660180 0.885218550 C15 C 0.175645260 0.775957870 0.849837290 C16 C 0.248688990 0.772468000 0.830409020 C17 C 0.266300960 0.699123650 0.845268240 C18 C 0.207263760 0.628130890 0.880864870 C19 C 0.131228200 0.634939960 0.900227760 C20 C 0.061526340 0.812937820 0.871704480 C21 C 0.141863710 0.841646160 0.841560430 C22 C 0.173170880 0.919318510 0.811903060 C23 C 0.126110460 0.971741280 0.810902620 C24 C 0.045207060 0.943270330 0.841141690 C25 C 0.015006450 0.860940880 0.871752180 C26 C 0.000143310 0.994533120 0.839890750 C27 C 0.029172090 1.076635440 0.809664230 C28 C 0.154775820 1.050878800 0.781576730 C29 C 0.224927980 0.557400540 0.895008530 C30 C 0.300252460 0.549468440 0.876142430 C31 C 0.339217490 0.692199540 0.826811060 C32 C 0.082496700 0.508384050 0.774722500 C33 C 0.054006810 0.437395610 0.766111340 C34 C -0.072555560 0.442284170 0.866803440 C35 C -0.147331640 0.837313060 1.096499940 C36 C -0.223168100 0.834088390 1.154166860 C37 C -0.261141870 0.712186580 1.130835470 H1 H -0.152519900 0.521022390 0.963251000 H2 H 0.126765230 0.641902940 0.798169200 H3 H -0.214526150 0.609762450 1.050059890 H4 H -0.007824020 0.834515400 0.986638090 H5 H 0.293999800 0.824414490 0.803773360 H6 H 0.086466310 0.582609030 0.926809630 H7 H 0.233350200 0.942351270 0.788910910 H8 H -0.045210350 0.838663230 0.894557550 H9 H 0.386646320 0.742020290 0.800162000 H10 H 0.181408470 0.504220120 0.921480650 H11 H -0.060134890 0.973945020 0.862251530 H12 H 0.214339620 1.077104660 0.757891850 H13 H 0.130667840 1.156719780 0.759763560 H14 H 0.407727330 0.617916870 0.827735780 H15 H -0.330691100 0.764168250 1.207576130 H16 H -0.308424520 0.665271470 1.147302120 H17 H -0.104012060 0.886473360 1.084101370 H18 H -0.047389500 0.358705280 0.810939520 H19 H -0.132239340 0.413117640 0.900632410 H20 H 0.142947860 0.533027840 0.738328600 N1 N 0.354155320 0.622450450 0.841449220 N2 N 0.109185530 1.098843750 0.781360580 N3 N -0.026282450 0.408880180 0.816271760 N4 N -0.276769280 0.767379340 1.166959610 O1 O -0.004918130 1.127087840 0.805569880 O2 O 0.322414300 0.490527470 0.885842520 O3 O 0.088734280 0.400473610 0.723043270 O4 O -0.245958240 0.879483180 1.191623550 #END data_SH1_01588 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 15.7003 _cell_length_b 17.6084 _cell_length_c 16.8004 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387068030 0.750040970 0.973150840 C2 C 0.325652910 0.684583210 0.954899550 C3 C 0.238463160 0.709952980 0.961962850 C4 C 0.173145520 0.660428220 0.948158710 C5 C 0.191581240 0.583683300 0.926783500 C6 C 0.279179080 0.557743860 0.919557960 C7 C 0.345675770 0.612145320 0.934712920 C8 C 0.325638960 0.815490480 0.991390610 C9 C 0.238454370 0.790113060 0.984302330 C10 C 0.173127070 0.839631240 0.998097020 C11 C 0.191549910 0.916375120 1.019485880 C12 C 0.279142850 0.942321680 1.026733670 C13 C 0.345649510 0.887927870 1.011589180 C14 C 0.448489280 0.732630230 1.041750730 C15 C 0.535676660 0.739345970 1.015149420 C16 C 0.600996560 0.726159400 1.067050020 C17 C 0.582563010 0.705774920 1.147489140 C18 C 0.494967000 0.698913150 1.174688150 C19 C 0.428468330 0.713387580 1.117677290 C20 C 0.448491320 0.767444010 0.904547710 C21 C 0.535678100 0.760660940 0.931134430 C22 C 0.601002080 0.773807870 0.879227790 C23 C 0.582574950 0.794218780 0.798795800 C24 C 0.494981340 0.801155350 0.771611850 C25 C 0.428477180 0.786723690 0.828629480 C26 C 0.477836820 0.820945490 0.693584710 C27 C 0.543158950 0.835516680 0.635992630 C28 C 0.646166090 0.808148040 0.743739540 C29 C 0.477814360 0.679144500 1.252719460 C30 C 0.543130970 0.664518810 1.310301630 C31 C 0.646148750 0.691806820 1.202539850 C32 C 0.296332520 0.483295120 0.898831510 C33 C 0.231017520 0.428346360 0.883528420 C34 C 0.127996910 0.531155120 0.912153090 C35 C 0.296284230 1.016769010 1.047475240 C36 C 0.230958410 1.071708330 1.062774320 C37 C 0.127956120 0.968893900 1.034117780 H1 H 0.107112790 0.678067570 0.953070180 H2 H 0.411385500 0.593817000 0.929602610 H3 H 0.107097510 0.821988260 0.993166520 H4 H 0.411356970 0.906257610 1.016713620 H5 H 0.667028530 0.730822870 1.048554470 H6 H 0.362757660 0.708534790 1.136890800 H7 H 0.667032520 0.769089450 0.897712200 H8 H 0.362769380 0.791635210 0.809423780 H9 H 0.713120940 0.695612570 1.187453390 H10 H 0.412843400 0.673889210 1.273569590 H11 H 0.412868310 0.826260790 0.672744220 H12 H 0.713137110 0.804287060 0.758816200 H13 H 0.673964590 0.837336180 0.628520620 H14 H 0.673936100 0.662595320 1.317755320 H15 H 0.100152140 1.078813770 1.064753310 H16 H 0.060986320 0.954498240 1.030102150 H17 H 0.361251840 1.036659120 1.053031320 H18 H 0.100211130 0.421225770 0.881539970 H19 H 0.061024540 0.545544580 0.916157520 H20 H 0.361303240 0.463409100 0.893289330 N1 N 0.626959050 0.672730750 1.277834450 N2 N 0.626983820 0.827243470 0.668449670 N3 N 0.147187970 0.459318010 0.892150770 N4 N 0.147135240 1.040730510 1.054130850 O1 O 0.535692400 0.853255730 0.566027520 O2 O 0.535658190 0.646773020 1.380262170 O3 O 0.238493880 0.361591360 0.864937840 O4 O 0.238420910 1.138455890 1.081377140 #END data_SH1_01589 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 24.9463 _cell_length_b 8.9793 _cell_length_c 18.1863 _cell_angle_alpha 90.0 _cell_angle_beta 98.7999 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374081450 1.297712160 0.258677180 C2 C 0.432430500 1.348088240 0.255515540 C3 C 0.445479830 1.327114280 0.181497500 C4 C 0.495684040 1.364970310 0.166326290 C5 C 0.535035300 1.425186730 0.223931790 C6 C 0.522190640 1.446617860 0.298561000 C7 C 0.468730040 1.404980340 0.311664540 C8 C 0.355209500 1.245733990 0.178566180 C9 C 0.398193780 1.264448720 0.134377500 C10 C 0.389972390 1.224883060 0.060987050 C11 C 0.338779220 1.165129400 0.028369950 C12 C 0.295328050 1.145973480 0.072501020 C13 C 0.306047450 1.189349680 0.149557360 C14 C 0.370270260 1.175971750 0.316802950 C15 C 0.336101270 1.224658050 0.369535940 C16 C 0.327169350 1.132806140 0.426299600 C17 C 0.351746920 0.988850050 0.433117940 C18 C 0.386182480 0.939089030 0.380248130 C19 C 0.394312440 1.040057230 0.321462720 C20 C 0.338424080 1.421086280 0.283832800 C21 C 0.316602290 1.374752420 0.349348890 C22 C 0.283578800 1.468354910 0.381173110 C23 C 0.270829910 1.611803010 0.349351180 C24 C 0.292642600 1.659197900 0.283414580 C25 C 0.327224170 1.556445770 0.252011110 C26 C 0.280046210 1.798369490 0.253046490 C27 C 0.245714920 1.902133920 0.283514420 C28 C 0.237642500 1.711013850 0.379254130 C29 C 0.409786610 0.799450160 0.387353200 C30 C 0.402172920 0.697447370 0.445478430 C31 C 0.344092520 0.891342780 0.489452140 C32 C 0.560600030 1.505005870 0.353948440 C33 C 0.614004140 1.547078720 0.341968040 C34 C 0.586455170 1.465393730 0.211701790 C35 C 0.245900880 1.088011700 0.040364380 C36 C 0.234480430 1.044219940 -0.036211900 C37 C 0.328230740 1.123239140 -0.045608880 H1 H 0.506495680 1.350314950 0.111194470 H2 H 0.458428100 1.420182730 0.366981760 H3 H 0.421596430 1.237827050 0.026593760 H4 H 0.274121950 1.175859830 0.183328870 H5 H 0.301676790 1.166730300 0.466636390 H6 H 0.419872780 1.004856580 0.281520640 H7 H 0.266669130 1.436213610 0.430394760 H8 H 0.343856580 1.589877260 0.202828670 H9 H 0.319084640 0.919187050 0.531241090 H10 H 0.435481310 0.761332100 0.348298070 H11 H 0.296068370 1.834734250 0.203979120 H12 H 0.219644060 1.684974920 0.428298900 H13 H 0.201996220 1.917233990 0.370439360 H14 H 0.361891660 0.685870810 0.535962820 H15 H 0.272319970 1.036936440 -0.129062460 H16 H 0.358241980 1.133613750 -0.082547330 H17 H 0.213292370 1.073298190 0.072716960 H18 H 0.660235860 1.550921760 0.257478500 H19 H 0.599485870 1.453269010 0.157842990 H20 H 0.551454660 1.521412040 0.409680410 N1 N 0.367717110 0.756566600 0.494519710 N2 N 0.226336310 1.845268340 0.348162540 N3 N 0.622668860 1.521773870 0.266935220 N4 N 0.279688890 1.067346970 -0.074829740 O1 O 0.231883310 2.027032100 0.261647810 O2 O 0.420808680 0.572361720 0.457221330 O3 O 0.650983620 1.599339350 0.386272630 O4 O 0.192706210 0.992136270 -0.070383750 #END data_SH1_01590 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6749 _cell_length_b 9.5392 _cell_length_c 30.8677 _cell_angle_alpha 90.0 _cell_angle_beta 83.8151 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330101720 0.831734000 0.888435150 C2 C 0.273823600 0.743032140 0.887586610 C3 C 0.231768320 0.775619820 0.924770600 C4 C 0.178343610 0.708198850 0.930390520 C5 C 0.164407950 0.605647900 0.899370010 C6 C 0.206514550 0.572306560 0.861864400 C7 C 0.262174520 0.646288830 0.857432420 C8 C 0.315691250 0.918440570 0.930072270 C9 C 0.257403490 0.883034830 0.950784480 C10 C 0.235652290 0.948334770 0.988544750 C11 C 0.270800540 1.051469730 1.007329760 C12 C 0.329505610 1.087643930 0.986666950 C13 C 0.350379140 1.015821710 0.946936160 C14 C 0.386658600 0.743639900 0.888598920 C15 C 0.428590010 0.779544280 0.851664450 C16 C 0.482222400 0.713178270 0.845525250 C17 C 0.496500440 0.608462830 0.875762930 C18 C 0.454519990 0.571784610 0.913013530 C19 C 0.398626900 0.644753680 0.918010470 C20 C 0.344224770 0.921811200 0.847473840 C21 C 0.402605520 0.888641160 0.826481170 C22 C 0.424132690 0.957068580 0.789224600 C23 C 0.388653980 1.061221780 0.771236230 C24 C 0.329854880 1.095163880 0.792185440 C25 C 0.309232030 1.020099510 0.831368600 C26 C 0.295855630 1.196198160 0.774489580 C27 C 0.315619300 1.271979490 0.735525370 C28 C 0.408206290 1.133684370 0.733607280 C29 C 0.468791420 0.470224460 0.942105240 C30 C 0.524179690 0.396484330 0.937670660 C31 C 0.550113180 0.538006210 0.871147810 C32 C 0.192578770 0.472803750 0.832017940 C33 C 0.137425260 0.398103330 0.835881490 C34 C 0.111023810 0.534220810 0.903443580 C35 C 0.363179290 1.187687230 1.005129720 C36 C 0.343160610 1.260257290 1.044646300 C37 C 0.251006890 1.120817750 1.045488380 H1 H 0.145990010 0.730768630 0.958041100 H2 H 0.294119420 0.622796710 0.829663100 H3 H 0.192011610 0.923634290 1.004742270 H4 H 0.394055090 1.041434980 0.931069360 H5 H 0.514489270 0.738220490 0.818046720 H6 H 0.366765390 0.618772940 0.945595900 H7 H 0.467836390 0.934090960 0.772831040 H8 H 0.265493110 1.044035070 0.847441070 H9 H 0.583977020 0.558648270 0.844380520 H10 H 0.437864480 0.442150740 0.969938430 H11 H 0.252034040 1.222251110 0.789824070 H12 H 0.451395620 1.115135800 0.715878310 H13 H 0.388555120 1.283682700 0.689830160 H14 H 0.601741210 0.388875430 0.896459310 H15 H 0.270169080 1.267658100 1.090390120 H16 H 0.207867510 1.100444580 1.063055380 H17 H 0.406927470 1.215382250 0.990013790 H18 H 0.059882240 0.386443670 0.877008150 H19 H 0.077089530 0.552421650 0.930351180 H20 H 0.223601010 0.447210330 0.803989390 N1 N 0.562365660 0.439964010 0.900095300 N2 N 0.373881130 1.231130740 0.717408540 N3 N 0.099094450 0.438253960 0.873766600 N4 N 0.285017640 1.217396500 1.062426980 O1 O 0.289680900 1.362692760 0.717030860 O2 O 0.541519110 0.305522110 0.961123140 O3 O 0.120379370 0.308760620 0.811742200 O4 O 0.368804920 1.349819520 1.063827330 #END data_SH1_01591 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7635 _cell_length_b 22.0614 _cell_length_c 16.6025 _cell_angle_alpha 90.0 _cell_angle_beta 75.0505 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736662170 0.640976050 0.031284410 C2 C 0.705156760 0.604229620 0.112438210 C3 C 0.753187120 0.543742030 0.097997460 C4 C 0.735427690 0.503246030 0.162284150 C5 C 0.669287580 0.521052020 0.243562330 C6 C 0.620682360 0.581855310 0.258566510 C7 C 0.641893820 0.622804320 0.188758420 C8 C 0.807803120 0.595013480 -0.031032490 C9 C 0.816047570 0.538099790 0.010146940 C10 C 0.875958950 0.490633990 -0.034110140 C11 C 0.930192630 0.497641750 -0.121041640 C12 C 0.922261820 0.554790130 -0.162907800 C13 C 0.858137610 0.603390610 -0.113492220 C14 C 0.628660590 0.665439490 0.006184360 C15 C 0.634689730 0.730693680 -0.001057410 C16 C 0.546882310 0.761894150 -0.022922190 C17 C 0.449457700 0.729675480 -0.038523570 C18 C 0.442798100 0.663998960 -0.031361340 C19 C 0.537545350 0.633263190 -0.008138440 C20 C 0.805026010 0.699225520 0.037569880 C21 C 0.742682260 0.751382360 0.018164000 C22 C 0.788304480 0.808146890 0.020051220 C23 C 0.897642240 0.815545220 0.041271940 C24 C 0.960887030 0.763261500 0.060874880 C25 C 0.909088650 0.704443790 0.057987640 C26 C 1.066708420 0.770931250 0.081359120 C27 C 1.119619950 0.829094540 0.084564870 C28 C 0.947854170 0.871918610 0.044161420 C29 C 0.348060530 0.633235620 -0.046612890 C30 C 0.252953540 0.663034830 -0.069779280 C31 C 0.358179460 0.758932600 -0.060860350 C32 C 0.556747490 0.598634330 0.337520480 C33 C 0.534721150 0.558518340 0.407745230 C34 C 0.648602880 0.481931610 0.310869940 C35 C 0.975115460 0.561098350 -0.247122570 C36 C 1.039283870 0.513253940 -0.297318150 C37 C 0.991896680 0.451131900 -0.168853310 H1 H 0.770567900 0.457546520 0.153072500 H2 H 0.606324510 0.668336470 0.198777890 H3 H 0.883440880 0.447419740 -0.004650010 H4 H 0.851295560 0.646339090 -0.143656870 H5 H 0.549322040 0.810908290 -0.028780850 H6 H 0.534071440 0.584288590 -0.002486360 H7 H 0.743210710 0.848054130 0.005732130 H8 H 0.955016290 0.664931390 0.072412570 H9 H 0.355941470 0.807740330 -0.067649970 H10 H 0.342257830 0.584356060 -0.041460840 H11 H 1.114487190 0.732319200 0.096055350 H12 H 0.906829690 0.913298270 0.030484710 H13 H 1.086941960 0.919006900 0.066304390 H14 H 0.201136860 0.749271520 -0.091496660 H15 H 1.087058260 0.424681850 -0.285061310 H16 H 1.002218300 0.407053790 -0.142812700 H17 H 0.969738930 0.603439760 -0.278882420 H18 H 0.571343120 0.470947160 0.435594540 H19 H 0.681499180 0.435828280 0.305364650 H20 H 0.520192860 0.643777870 0.349359290 N1 N 0.267615030 0.727471580 -0.075171980 N2 N 1.050814250 0.877542300 0.064331880 N3 N 0.586062290 0.499899820 0.386651200 N4 N 1.042046620 0.458995940 -0.250518650 O1 O 1.211949940 0.841295380 0.101727170 O2 O 0.165440800 0.640776390 -0.084643750 O3 O 0.479949780 0.568242770 0.479753930 O4 O 1.089215200 0.513584960 -0.371614580 #END data_SH1_01592 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.7115 _cell_length_b 21.8302 _cell_length_c 23.9096 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.682725180 0.475222570 0.320261200 C2 C 0.737271150 0.534453890 0.334808790 C3 C 0.684093280 0.568701620 0.376568790 C4 C 0.719915510 0.623233010 0.395622830 C5 C 0.809959660 0.646069510 0.374050480 C6 C 0.863887240 0.611850580 0.332016120 C7 C 0.823028250 0.554654640 0.313332540 C8 C 0.592728300 0.479307710 0.358170420 C9 C 0.595588200 0.534931970 0.390876710 C10 C 0.522059580 0.547737370 0.427609960 C11 C 0.442646640 0.505907550 0.433437370 C12 C 0.439275500 0.449833280 0.400657890 C13 C 0.518520060 0.438476600 0.362547010 C14 C 0.657319080 0.469858060 0.257984750 C15 C 0.699251550 0.414742560 0.234724300 C16 C 0.685484860 0.400975160 0.179554460 C17 C 0.629550700 0.441291160 0.145163650 C18 C 0.587119460 0.496843570 0.168286230 C19 C 0.603767380 0.509264380 0.226642100 C20 C 0.743608730 0.417274460 0.330082430 C21 C 0.752092800 0.382544830 0.278871660 C22 C 0.803618840 0.328994790 0.278247590 C23 C 0.848881530 0.307666030 0.328382640 C24 C 0.840653900 0.342375480 0.380081540 C25 C 0.785562220 0.398486600 0.378527480 C26 C 0.884783630 0.321312530 0.428401990 C27 C 0.939900720 0.265593540 0.430760760 C28 C 0.901902730 0.253810340 0.330148450 C29 C 0.533065180 0.535574190 0.134615220 C30 C 0.515722140 0.523984680 0.076461940 C31 C 0.613286740 0.429616070 0.089084340 C32 C 0.951018540 0.634382780 0.311397060 C33 C 0.992819260 0.691201410 0.329476420 C34 C 0.849589200 0.700975740 0.391823620 C35 C 0.362034300 0.409629680 0.406625950 C36 C 0.282526220 0.420148570 0.444328820 C37 C 0.366304800 0.516555490 0.469965440 H1 H 0.681378960 0.649833890 0.426968250 H2 H 0.862238030 0.528508760 0.282005160 H3 H 0.522486100 0.589199870 0.452662230 H4 H 0.517240150 0.396891400 0.337753660 H5 H 0.716207570 0.359867730 0.161069200 H6 H 0.572692090 0.550484890 0.244610720 H7 H 0.811082650 0.302059890 0.240330870 H8 H 0.778636440 0.424973780 0.416688530 H9 H 0.642130550 0.389326960 0.068408380 H10 H 0.501163100 0.577034370 0.151411840 H11 H 0.879109020 0.346797590 0.467103080 H12 H 0.911787570 0.225088210 0.293618640 H13 H 0.982432810 0.195348820 0.378810340 H14 H 0.548828710 0.459438600 0.016681900 H15 H 0.236915590 0.484573630 0.501451230 H16 H 0.362866180 0.557136960 0.495994230 H17 H 0.358820760 0.367767550 0.382428400 H18 H 0.962917600 0.761619720 0.384061590 H19 H 0.814370590 0.729429870 0.422990950 H20 H 0.991732850 0.609274700 0.280106260 N1 N 0.560367060 0.468348680 0.057720720 N2 N 0.943722720 0.234846760 0.377900550 N3 N 0.934428480 0.721356440 0.370802190 N4 N 0.292535170 0.476401370 0.474597930 O1 O 0.981759080 0.242634860 0.470710590 O2 O 0.469560180 0.554645420 0.042891170 O3 O 1.068669110 0.715477550 0.314366050 O4 O 0.210985620 0.388179580 0.453052570 #END data_SH1_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 24.8991 _cell_length_b 12.9383 _cell_length_c 36.806 _cell_angle_alpha 90.0 _cell_angle_beta 140.5577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.052590090 0.429345120 0.662019200 C2 C 0.068758590 0.442509460 0.629640850 C3 C 0.053721750 0.346269850 0.602951620 C4 C 0.064470920 0.340747160 0.571793950 C5 C 0.090587180 0.430435440 0.565814240 C6 C 0.105836070 0.527565500 0.592552800 C7 C 0.093606140 0.529323340 0.624916710 C8 C 0.026719500 0.315318670 0.650969610 C9 C 0.027974370 0.268388400 0.616008630 C10 C 0.006908350 0.166640790 0.600982340 C11 C -0.016285640 0.107212710 0.619998540 C12 C -0.017690260 0.153924900 0.655197120 C13 C 0.005042990 0.261372590 0.669851400 C14 C 0.129593540 0.456077910 0.725760180 C15 C 0.108515890 0.536894100 0.740279530 C16 C 0.168270370 0.572610180 0.795167080 C17 C 0.251405730 0.529652740 0.837935880 C18 C 0.273076560 0.448289820 0.823638240 C19 C 0.207859130 0.413379070 0.765203090 C20 C -0.014715490 0.503495950 0.641697380 C21 C 0.020151290 0.565932630 0.688804560 C22 C -0.029273940 0.637532360 0.680091480 C23 C -0.115327480 0.650195600 0.624297920 C24 C -0.150855660 0.587629620 0.576681030 C25 C -0.096154860 0.513284550 0.588108340 C26 C -0.234272510 0.600523640 0.522814340 C27 C -0.289667270 0.674101680 0.510617310 C28 C -0.168192560 0.721474640 0.613042730 C29 C 0.353777700 0.407212360 0.865384530 C30 C 0.419506330 0.440960170 0.923751950 C31 C 0.314326410 0.562841610 0.894140390 C32 C 0.131121620 0.613965270 0.586499360 C33 C 0.143624600 0.613707040 0.554466640 C34 C 0.102447560 0.429247910 0.534786480 C35 C -0.040254360 0.095679610 0.673381780 C36 C -0.063067290 -0.011329800 0.659235320 C37 C -0.038177710 0.003973000 0.606074440 H1 H 0.053589240 0.269389520 0.551325010 H2 H 0.104677420 0.601088850 0.645155050 H3 H 0.007350880 0.129567120 0.574760440 H4 H 0.004356750 0.297513190 0.696072880 H5 H 0.154045900 0.633249370 0.807175070 H6 H 0.222868230 0.352761440 0.753748600 H7 H -0.004604060 0.685389150 0.714756360 H8 H -0.121563720 0.465933730 0.553115500 H9 H 0.303757610 0.623068730 0.908569400 H10 H 0.370559230 0.346626130 0.855194150 H11 H -0.261336140 0.554353870 0.487081290 H12 H -0.147028550 0.771287420 0.645952190 H13 H -0.287157650 0.784159300 0.552274860 H14 H 0.437689260 0.545823020 0.974553890 H15 H -0.075675400 -0.125645360 0.614156970 H16 H -0.038843440 -0.037032950 0.580055310 H17 H -0.041503080 0.129698570 0.699594000 H18 H 0.135583180 0.513213340 0.507068740 H19 H 0.092534350 0.360276630 0.513455100 H20 H 0.142636910 0.686635970 0.606224080 N1 N 0.391989340 0.521038640 0.933489870 N2 N -0.248891120 0.731749460 0.560132890 N3 N 0.127051790 0.514785770 0.529876520 N4 N -0.059743250 -0.050062160 0.624553440 O1 O -0.363837500 0.692161170 0.465111050 O2 O 0.492497100 0.410641090 0.963974980 O3 O 0.165667690 0.684690560 0.546241180 O4 O -0.083915840 -0.070046730 0.672748660 #END data_SH1_01594 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.5083 _cell_length_b 22.4651 _cell_length_c 26.1193 _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 0.330586280 0.337807920 0.615629160 C2 C 0.234881910 0.334781240 0.590825860 C3 C 0.243274100 0.328971860 0.535932690 C4 C 0.165992210 0.325500580 0.506210090 C5 C 0.077175410 0.327652110 0.529690540 C6 C 0.068193070 0.333491960 0.584915990 C7 C 0.151724380 0.336968900 0.614513370 C8 C 0.394516290 0.333108340 0.569039490 C9 C 0.341023390 0.327943470 0.522592340 C10 C 0.384516510 0.323199450 0.476387890 C11 C 0.482865850 0.323374150 0.474327910 C12 C 0.537158630 0.328558040 0.520917610 C13 C 0.488027350 0.333445110 0.568617730 C14 C 0.345952650 0.394532340 0.647168270 C15 C 0.368653850 0.379519370 0.699457640 C16 C 0.385137320 0.423622970 0.734276760 C17 C 0.379803720 0.484446150 0.718683510 C18 C 0.356998850 0.499892850 0.666119650 C19 C 0.340238520 0.451779040 0.630926470 C20 C 0.346971960 0.288802550 0.655486840 C21 C 0.369274740 0.314777360 0.704551950 C22 C 0.386522670 0.278887750 0.745667220 C23 C 0.382358000 0.215747650 0.739833210 C24 C 0.359956700 0.189286640 0.690567580 C25 C 0.342379520 0.229038080 0.648454880 C26 C 0.356093730 0.128082590 0.685334690 C27 C 0.373362470 0.087815500 0.726796120 C28 C 0.399162060 0.177325600 0.780134670 C29 C 0.352019890 0.558940030 0.651416140 C30 C 0.368463170 0.607421150 0.685888570 C31 C 0.395835690 0.530864490 0.752301330 C32 C -0.018152690 0.335539820 0.607268380 C33 C -0.102044640 0.332147310 0.578448410 C34 C -0.003317830 0.324335950 0.501473930 C35 C 0.632374060 0.328676440 0.518495600 C36 C 0.682476580 0.323858410 0.471390770 C37 C 0.530466540 0.318701290 0.428631670 H1 H 0.170428440 0.321121650 0.464898840 H2 H 0.146362540 0.341331460 0.655752180 H3 H 0.345925740 0.319266470 0.440948850 H4 H 0.527373050 0.337350870 0.603755080 H5 H 0.402313630 0.413525970 0.773778910 H6 H 0.323131770 0.462451020 0.591568530 H7 H 0.403425590 0.297287470 0.782926530 H8 H 0.325576880 0.210100650 0.611425410 H9 H 0.413238130 0.523452110 0.792142230 H10 H 0.335106820 0.570916960 0.612387120 H11 H 0.339481800 0.107934190 0.648835530 H12 H 0.416325220 0.193159910 0.818148210 H13 H 0.407150890 0.090293810 0.803282030 H14 H 0.402191110 0.621391880 0.761463220 H15 H 0.657320700 0.315546350 0.394186180 H16 H 0.495595400 0.314674670 0.392105000 H17 H 0.673430350 0.332513390 0.552943710 H18 H -0.144549360 0.324015610 0.503610640 H19 H -0.003088020 0.319938700 0.460157330 H20 H -0.025604520 0.339877510 0.648336600 N1 N 0.390348280 0.587675090 0.736580070 N2 N 0.394751730 0.118102910 0.773551550 N3 N -0.085953030 0.326475730 0.524576430 N4 N 0.623024910 0.318980580 0.427828380 O1 O 0.371935710 0.033433490 0.726699940 O2 O 0.366018380 0.660862520 0.677303610 O3 O -0.181512610 0.333482470 0.593897500 O4 O 0.765801980 0.323472380 0.464623790 #END data_SH1_01595 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.539 _cell_length_b 15.3215 _cell_length_c 23.8862 _cell_angle_alpha 90.0 _cell_angle_beta 134.8819 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.843951190 0.284963210 0.400294360 C2 C 0.771539360 0.222558940 0.329591090 C3 C 0.708295960 0.169616330 0.334543600 C4 C 0.638008150 0.109297660 0.277241600 C5 C 0.627526550 0.098970510 0.212650400 C6 C 0.690911630 0.152027300 0.207270760 C7 C 0.763791290 0.214640670 0.269147160 C8 C 0.815304580 0.261998930 0.446144460 C9 C 0.735089340 0.193770600 0.405910200 C10 C 0.697904390 0.163298920 0.436784330 C11 C 0.738718130 0.199231920 0.508837320 C12 C 0.819460450 0.267914970 0.549661510 C13 C 0.855994560 0.297730810 0.514691300 C14 C 0.963942570 0.273954980 0.449220870 C15 C 1.008719000 0.355350730 0.452669040 C16 C 1.115005720 0.360115750 0.493487170 C17 C 1.181302790 0.284359810 0.532588990 C18 C 1.136795760 0.202215000 0.529380200 C19 C 1.024364010 0.200626210 0.485597850 C20 C 0.825002600 0.381342230 0.376199540 C21 C 0.923640440 0.421107020 0.407953120 C22 C 0.924807510 0.507119400 0.393519650 C23 C 0.828199060 0.557266670 0.346987900 C24 C 0.728621890 0.517687530 0.314835560 C25 C 0.731660390 0.426860590 0.331758980 C26 C 0.635503260 0.566838800 0.269835730 C27 C 0.630910420 0.657290880 0.252363280 C28 C 0.824750420 0.644531760 0.330516070 C29 C 1.201708390 0.129236150 0.567462940 C30 C 1.313746060 0.129553260 0.611305960 C31 C 1.289353940 0.285462740 0.574745310 C32 C 0.680152080 0.141495270 0.144470880 C33 C 0.608065940 0.079535270 0.082349270 C34 C 0.557671350 0.038944110 0.153032480 C35 C 0.858444820 0.302270000 0.619405560 C36 C 0.823067000 0.273437510 0.655102020 C37 C 0.703963290 0.170868700 0.542734170 H1 H 0.589585580 0.068726780 0.279591310 H2 H 0.811710810 0.254783930 0.266113880 H3 H 0.637678670 0.112102220 0.407715430 H4 H 0.916187580 0.348909010 0.544308330 H5 H 1.150589340 0.420467220 0.496974780 H6 H 0.989771380 0.139932600 0.482552340 H7 H 0.997838510 0.538527080 0.416689270 H8 H 0.658164840 0.396246580 0.308277680 H9 H 1.329163590 0.343802960 0.580242490 H10 H 1.169382190 0.067781880 0.565446890 H11 H 0.560959780 0.538012740 0.245626240 H12 H 0.895103800 0.679256760 0.352057220 H13 H 0.730934960 0.754007030 0.274782690 H14 H 1.428887190 0.214608520 0.641699630 H15 H 0.717845930 0.184674390 0.634978090 H16 H 0.644060000 0.119990770 0.516373310 H17 H 0.918547660 0.353406430 0.650259930 H18 H 0.498085530 -0.013513800 0.049557520 H19 H 0.507387940 -0.003258440 0.152297790 H20 H 0.726945230 0.180653960 0.139902920 N1 N 1.349819470 0.213209300 0.610958360 N2 N 0.732727580 0.690124390 0.286560940 N3 N 0.549457240 0.030617700 0.092967190 N4 N 0.743750020 0.205853610 0.610565210 O1 O 0.553916410 0.706855360 0.213607340 O2 O 1.378446670 0.069606240 0.647033250 O3 O 0.591910290 0.064602370 0.024436740 O4 O 0.851522880 0.298740700 0.716038730 #END data_SH1_01596 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.2703 _cell_length_b 28.9234 _cell_length_c 8.5114 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311136110 0.358995570 0.035850750 C2 C 0.312101050 0.398265240 0.156929790 C3 C 0.244025110 0.434670170 0.109535250 C4 C 0.233261310 0.473150810 0.201054300 C5 C 0.289569970 0.477129210 0.343371820 C6 C 0.358226580 0.440626890 0.391828900 C7 C 0.366840140 0.400798540 0.291287020 C8 C 0.235246840 0.376864970 -0.085733500 C9 C 0.196959590 0.421564820 -0.039050060 C10 C 0.128041700 0.443851750 -0.131113520 C11 C 0.094224200 0.422732100 -0.273288500 C12 C 0.132427060 0.377749420 -0.321026390 C13 C 0.204933510 0.355713190 -0.219932800 C14 C 0.415336060 0.348790600 -0.033959190 C15 C 0.442659990 0.301122980 -0.006354360 C16 C 0.533002610 0.284637260 -0.059067910 C17 C 0.599992730 0.314738420 -0.141364190 C18 C 0.572996520 0.362754860 -0.169589670 C19 C 0.476970620 0.378422850 -0.111647580 C20 C 0.281862160 0.312061740 0.106209890 C21 C 0.360930950 0.278632970 0.079481130 C22 C 0.350294500 0.234358610 0.132828410 C23 C 0.260807550 0.221398450 0.214916000 C24 C 0.180908060 0.254856150 0.242250250 C25 C 0.195787100 0.301044910 0.183658590 C26 C 0.094551340 0.241945500 0.321902040 C27 C 0.078397500 0.196154140 0.381084560 C28 C 0.246063720 0.177090730 0.271498160 C29 C 0.638421580 0.391614560 -0.249427670 C30 C 0.734287400 0.376650730 -0.307949310 C31 C 0.692327990 0.299898630 -0.197329510 C32 C 0.412411990 0.444828060 0.529872340 C33 C 0.404843800 0.484197200 0.631427720 C34 C 0.281634820 0.515297070 0.440450580 C35 C 0.099170660 0.357599870 -0.458939890 C36 C 0.027066100 0.378998180 -0.561043090 C37 C 0.024602720 0.443722190 -0.370907730 H1 H 0.182629240 0.500979560 0.168077250 H2 H 0.417674450 0.373231270 0.325549280 H3 H 0.098117880 0.477447140 -0.098678030 H4 H 0.234259660 0.322155820 -0.253646230 H5 H 0.555305900 0.248978700 -0.039842480 H6 H 0.455567480 0.414125740 -0.131594620 H7 H 0.408570930 0.208599620 0.114272420 H8 H 0.136997670 0.326458500 0.202938090 H9 H 0.718515310 0.264713690 -0.181593490 H10 H 0.619051500 0.427408660 -0.271062190 H11 H 0.034631260 0.266580050 0.342871040 H12 H 0.301604440 0.149983630 0.256438280 H13 H 0.150967520 0.133328110 0.389398020 H14 H 0.821341790 0.317810540 -0.314949020 H15 H -0.056884390 0.438679050 -0.574780050 H16 H -0.007793390 0.477225960 -0.344509370 H17 H 0.127127060 0.324130790 -0.495544370 H18 H 0.329242840 0.546204040 0.644064190 H19 H 0.232336570 0.544094080 0.413495330 H20 H 0.463711770 0.417859760 0.567015620 N1 N 0.753849750 0.328973670 -0.274377810 N2 N 0.161127200 0.165860690 0.348344890 N3 N 0.335526880 0.518122590 0.573667050 N4 N -0.005878880 0.423051580 -0.503971840 O1 O 0.005790660 0.180901220 0.452550030 O2 O 0.797784700 0.398853040 -0.379463400 O3 O 0.448604030 0.491639580 0.755179460 O4 O -0.007567590 0.364611380 -0.684736120 #END data_SH1_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 14.7758 _cell_length_b 27.2457 _cell_length_c 18.5726 _cell_angle_alpha 90.0 _cell_angle_beta 70.0965 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280587240 0.889239770 0.981304790 C2 C 0.378684270 0.865157750 0.968390800 C3 C 0.381147420 0.816570260 0.936609490 C4 C 0.462238270 0.788510810 0.920596250 C5 C 0.544253540 0.807468650 0.935442640 C6 C 0.542302690 0.856339350 0.967421070 C7 C 0.455148110 0.884422730 0.983263580 C8 C 0.227303920 0.849216450 0.953507230 C9 C 0.288454650 0.806810010 0.927490940 C10 C 0.255019200 0.766692550 0.900209030 C11 C 0.159554410 0.766966610 0.897587510 C12 C 0.097596020 0.809516660 0.923675130 C13 C 0.136233420 0.850840660 0.951909730 C14 C 0.228664540 0.904528430 1.064703670 C15 C 0.208352920 0.956531840 1.069157870 C16 C 0.162209200 0.977936990 1.138505970 C17 C 0.134281940 0.948656870 1.206314850 C18 C 0.154479860 0.896293840 1.202272620 C19 C 0.203261630 0.875522910 1.127840480 C20 C 0.287721540 0.938061200 0.938610770 C21 C 0.244518680 0.977065570 0.991947140 C22 C 0.243062580 1.023843100 0.965896920 C23 C 0.284401530 1.033883590 0.885870950 C24 C 0.328007940 0.994812770 0.831850250 C25 C 0.327682690 0.946169620 0.862202350 C26 C 0.367854250 1.004935390 0.754463050 C27 C 0.368863830 1.053102380 0.723193500 C28 C 0.284949410 1.080527390 0.856357820 C29 C 0.127117160 0.868270390 1.268291390 C30 C 0.078526650 0.888285150 1.342859070 C31 C 0.087397490 0.968386220 1.277977240 C32 C 0.622124330 0.874346310 0.981588840 C33 C 0.709477910 0.846945080 0.966203770 C34 C 0.628178170 0.780676530 0.920354200 C35 C 0.005259140 0.809403330 0.920884120 C36 C -0.034441430 0.768628530 0.892980870 C37 C 0.122016290 0.727388390 0.870539570 H1 H 0.465923670 0.751904670 0.896706550 H2 H 0.452381850 0.920945910 1.007118920 H3 H 0.299509710 0.734384400 0.880324890 H4 H 0.091064480 0.882896490 0.971611160 H5 H 0.146119020 1.016918790 1.143398130 H6 H 0.218932540 0.836533680 1.123717070 H7 H 0.211053930 1.053786320 1.004773780 H8 H 0.359874390 0.916570560 0.822766030 H9 H 0.069489950 1.007025170 1.286311470 H10 H 0.141801500 0.829266590 1.265912780 H11 H 0.400490700 0.976122220 0.713773100 H12 H 0.254071590 1.111794680 0.892416990 H13 H 0.324452810 1.123195850 0.759695750 H14 H 0.027648350 0.954728400 1.393063030 H15 H 0.005044230 0.699500210 0.848828800 H16 H 0.163087840 0.694191800 0.849982830 H17 H -0.041442210 0.840883980 0.940160280 H18 H 0.765416320 0.779548780 0.923667060 H19 H 0.635965240 0.743975890 0.896521620 H20 H 0.621427350 0.910672800 1.005378280 N1 N 0.061957420 0.939968630 1.340806530 N2 N 0.324360730 1.088917620 0.780811080 N3 N 0.704239170 0.799429950 0.934897070 N4 N 0.031955940 0.728656470 0.868719900 O1 O 0.401715880 1.066305600 0.656424240 O2 O 0.051132150 0.867287050 1.404676670 O3 O 0.783937170 0.858967630 0.976283220 O4 O -0.114349560 0.764399350 0.887864220 #END data_SH1_01598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.451 _cell_length_b 12.1317 _cell_length_c 20.3962 _cell_angle_alpha 90.0 _cell_angle_beta 88.2116 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265955010 0.700274010 0.862834190 C2 C 0.345739770 0.684570330 0.909801850 C3 C 0.317403900 0.717892590 0.975409670 C4 C 0.378208150 0.710645880 1.025178840 C5 C 0.469643820 0.670061550 1.011950480 C6 C 0.498651820 0.636366640 0.946040220 C7 C 0.431982070 0.645605030 0.895337940 C8 C 0.189043200 0.746121000 0.908626680 C9 C 0.221451560 0.755575190 0.974691130 C10 C 0.163700230 0.794883380 1.023572100 C11 C 0.071407530 0.826436900 1.008966680 C12 C 0.038308450 0.817151220 0.942588610 C13 C 0.101869110 0.775273780 0.892859810 C14 C 0.290520590 0.776674260 0.804962550 C15 C 0.278450420 0.719791810 0.743583530 C16 C 0.296613730 0.772964610 0.685565280 C17 C 0.327489780 0.884760990 0.686008900 C18 C 0.339789100 0.942541350 0.747596540 C19 C 0.319727730 0.882842420 0.807360690 C20 C 0.238534900 0.593708810 0.827947220 C21 C 0.246621010 0.607754300 0.757657730 C22 C 0.225459960 0.522494990 0.717027460 C23 C 0.195411550 0.419760440 0.744416820 C24 C 0.187106250 0.405018590 0.815113630 C25 C 0.210216580 0.497384440 0.855779210 C26 C 0.157951980 0.305175130 0.841131230 C27 C 0.134659110 0.212332840 0.801454220 C28 C 0.173118030 0.330724890 0.705622070 C29 C 0.369717050 1.050812820 0.747476520 C30 C 0.390030120 1.111563230 0.688509000 C31 C 0.346865480 0.942561970 0.628772980 C32 C 0.587369470 0.597188460 0.933757910 C33 C 0.654667110 0.587408650 0.983572170 C34 C 0.534003520 0.660992070 1.060436320 C35 C -0.051205880 0.847929950 0.928972730 C36 C -0.115446850 0.889777380 0.977804570 C37 C 0.010024100 0.866731300 1.056511400 H1 H 0.358632640 0.735143430 1.074880720 H2 H 0.452389330 0.620853640 0.845887280 H3 H 0.186357380 0.802782570 1.073592240 H4 H 0.078397560 0.767779960 0.843076260 H5 H 0.288102520 0.732085790 0.638802710 H6 H 0.328512180 0.924599130 0.853760140 H7 H 0.230958650 0.530930720 0.664070680 H8 H 0.204424790 0.487908550 0.908613570 H9 H 0.339615140 0.905999140 0.580729580 H10 H 0.379088840 1.094571570 0.793043670 H11 H 0.151536960 0.293336680 0.893680850 H12 H 0.177312410 0.334384680 0.652525730 H13 H 0.128871700 0.170247270 0.703933130 H14 H 0.389844160 1.089385770 0.588489260 H15 H -0.120902930 0.925230310 1.076511170 H16 H 0.028816800 0.876401200 1.107210560 H17 H -0.076528180 0.841346890 0.879734250 H18 H 0.666239560 0.616170570 1.082408000 H19 H 0.518340000 0.684190840 1.110877310 H20 H 0.609658690 0.571889330 0.884879010 N1 N 0.375806190 1.047683900 0.630649560 N2 N 0.145048590 0.235031960 0.732719780 N3 N 0.619547260 0.622536280 1.046592380 N4 N -0.076412720 0.895781290 1.041380620 O1 O 0.108340510 0.120863820 0.818813220 O2 O 0.416704840 1.206693230 0.682431030 O3 O 0.734400260 0.554211690 0.978528640 O4 O -0.195518360 0.919322610 0.971565670 #END data_SH1_01599 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 33.7493 _cell_length_b 33.7493 _cell_length_c 14.6037 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220842830 0.345851360 0.020223810 C2 C 0.235991510 0.332921590 0.114622590 C3 C 0.269206930 0.306247290 0.104823110 C4 C 0.287305170 0.291080630 0.180792110 C5 C 0.273212670 0.301734090 0.269636900 C6 C 0.239798130 0.328566300 0.280031500 C7 C 0.221769760 0.343730040 0.197851990 C8 C 0.248952910 0.323711960 -0.044518300 C9 C 0.277145380 0.300609940 0.007376120 C10 C 0.305052490 0.278479500 -0.037056300 C11 C 0.306162040 0.278344170 -0.134798490 C12 C 0.277881880 0.301522400 -0.187483620 C13 C 0.249074320 0.324328800 -0.137411310 C14 C 0.177049510 0.335871520 0.004268540 C15 C 0.154937060 0.371433210 -0.016290920 C16 C 0.115164070 0.369264220 -0.032895060 C17 C 0.095670100 0.331737310 -0.029811140 C18 C 0.117734330 0.295819420 -0.009169350 C19 C 0.159571940 0.299701300 0.007814010 C20 C 0.221378550 0.390905630 0.006544860 C21 C 0.182080940 0.405132770 -0.014893780 C22 C 0.175845090 0.444602840 -0.029768970 C23 C 0.208321450 0.471603870 -0.023990000 C24 C 0.247955620 0.457500200 -0.002445510 C25 C 0.252957850 0.415643580 0.012615950 C26 C 0.279201500 0.483902400 0.002996020 C27 C 0.274800000 0.525651720 -0.011763640 C28 C 0.203710440 0.511841890 -0.038375710 C29 C 0.098568120 0.259624210 -0.006360110 C30 C 0.056961050 0.255175440 -0.023060570 C31 C 0.055493110 0.327810350 -0.046069180 C32 C 0.226381990 0.338688820 0.366391630 C33 C 0.243938850 0.323899220 0.448949990 C34 C 0.290400250 0.287269230 0.348835560 C35 C 0.279217340 0.301185490 -0.282122510 C36 C 0.307662390 0.278676880 -0.333143710 C37 C 0.333755510 0.256497350 -0.183297300 H1 H 0.312304620 0.270989320 0.175284120 H2 H 0.196817760 0.363780230 0.204277570 H3 H 0.326560680 0.260872900 0.000329840 H4 H 0.227746820 0.341794170 -0.175555400 H5 H 0.097882910 0.395534680 -0.048489010 H6 H 0.176506730 0.273234320 0.023326600 H7 H 0.146616630 0.456039880 -0.045977790 H8 H 0.282307530 0.404588370 0.028747460 H9 H 0.036780700 0.352982100 -0.061954860 H10 H 0.114715910 0.232712460 0.008932400 H11 H 0.308817090 0.473713580 0.018988720 H12 H 0.175250530 0.524914060 -0.054746760 H13 H 0.231140200 0.565992300 -0.043118230 H14 H 0.008486800 0.289530740 -0.054712770 H15 H 0.354426820 0.240831260 -0.310216110 H16 H 0.355913500 0.238390140 -0.149634970 H17 H 0.258305740 0.318331190 -0.321983980 H18 H 0.289295820 0.287054700 0.489172810 H19 H 0.315409230 0.267138620 0.347505580 H20 H 0.201535380 0.358636640 0.374888510 N1 N 0.037928130 0.292131180 -0.042720880 N2 N 0.234789430 0.536564340 -0.032487730 N3 N 0.276526170 0.297791360 0.431530190 N4 N 0.334115240 0.256926110 -0.275253820 O1 O 0.300032200 0.551583120 -0.008785180 O2 O 0.036989500 0.224980230 -0.022424990 O3 O 0.234694230 0.330721210 0.528294680 O4 O 0.311641880 0.276115030 -0.416088640 #END data_SH1_01600 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.9357 _cell_length_b 15.2826 _cell_length_c 13.3108 _cell_angle_alpha 90.0 _cell_angle_beta 111.5265 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128881430 0.842629470 0.704364040 C2 C 0.146975090 0.841131270 0.620729900 C3 C 0.144780250 0.926387790 0.571804850 C4 C 0.159285250 0.939635370 0.494707860 C5 C 0.176566750 0.868880450 0.462919090 C6 C 0.178879660 0.782892140 0.511809780 C7 C 0.163177840 0.772348120 0.592655400 C8 C 0.116120920 0.937838660 0.697966730 C9 C 0.125889370 0.985606560 0.619104460 C10 C 0.117054730 1.072022120 0.600452480 C11 C 0.098169020 1.114656050 0.659243650 C12 C 0.088248330 1.066996960 0.738740350 C13 C 0.098176950 0.976079330 0.755372280 C14 C 0.098259890 0.775919660 0.680930220 C15 C 0.105324430 0.717076460 0.771345100 C16 C 0.081341250 0.652214280 0.767420050 C17 C 0.049354040 0.643022240 0.673671590 C18 C 0.042062970 0.702008540 0.582365420 C19 C 0.068181000 0.769241870 0.590518250 C20 C 0.154178030 0.815617200 0.817828270 C21 C 0.139565700 0.741382500 0.855171110 C22 C 0.157890600 0.706548440 0.954819160 C23 C 0.191470180 0.743880540 1.021567800 C24 C 0.206343330 0.818599900 0.984524270 C25 C 0.185985210 0.852864770 0.878921520 C26 C 0.238888380 0.854249630 1.049804890 C27 C 0.259532600 0.821047970 1.155109450 C28 C 0.211155790 0.711266860 1.123074750 C29 C 0.011000970 0.692539730 0.491962140 C30 C -0.015297930 0.626038040 0.482367830 C31 C 0.024160180 0.578585150 0.665346890 C32 C 0.195671750 0.714810700 0.480429300 C33 C 0.211449390 0.724048540 0.400123270 C34 C 0.191699700 0.878586150 0.385311510 C35 C 0.069962590 1.108912780 0.795242800 C36 C 0.059853080 1.199332290 0.779796210 C37 C 0.088551610 1.201965520 0.643632180 H1 H 0.157993660 1.003041000 0.456724980 H2 H 0.164648810 0.708680630 0.630000370 H3 H 0.124082000 1.109364110 0.541657580 H4 H 0.091000680 0.939490110 0.814334380 H5 H 0.086019130 0.607168330 0.834245860 H6 H 0.063197400 0.813829500 0.523205760 H7 H 0.147496900 0.650804720 0.984747620 H8 H 0.196657740 0.908578760 0.849957400 H9 H 0.027407050 0.531841100 0.729466240 H10 H 0.005316810 0.736099260 0.423569200 H11 H 0.250196380 0.909864210 1.023004800 H12 H 0.202110980 0.655786090 1.157086850 H13 H 0.256914140 0.723361580 1.258371700 H14 H -0.024004510 0.524067190 0.570773230 H15 H 0.063851560 1.304371390 0.688121040 H16 H 0.094850060 1.242422590 0.586056720 H17 H 0.062452070 1.074040900 0.854586050 H18 H 0.218801740 0.818579600 0.300054840 H19 H 0.191215330 0.940308150 0.344723100 H20 H 0.197540880 0.650556170 0.516311590 N1 N -0.005697920 0.571460850 0.576179750 N2 N 0.242673630 0.747679010 1.184130610 N3 N 0.207789570 0.810879750 0.356968560 N4 N 0.070793180 1.240398400 0.700088130 O1 O 0.288372830 0.846977610 1.219434750 O2 O -0.043487550 0.611500680 0.407091510 O3 O 0.226851550 0.669033580 0.366197290 O4 O 0.043798590 1.242943730 0.824655320 #END data_SH1_01601 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2361 _cell_length_b 16.6074 _cell_length_c 19.5703 _cell_angle_alpha 90.0 _cell_angle_beta 62.7928 _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 0.932968310 0.857832990 0.199784870 C2 C 0.828918830 0.909559720 0.214699450 C3 C 0.736866010 0.891949540 0.289655460 C4 C 0.635656920 0.931493950 0.314650630 C5 C 0.621528580 0.990140790 0.266346020 C6 C 0.713801250 1.008183480 0.190835110 C7 C 0.818714200 0.964867540 0.167201650 C8 C 0.890498210 0.808808670 0.274223250 C9 C 0.774575270 0.830260290 0.326106070 C10 C 0.719960890 0.793586260 0.396138280 C11 C 0.778045970 0.734121480 0.417628590 C12 C 0.894723430 0.712222150 0.365707270 C13 C 0.948447140 0.752614670 0.292598170 C14 C 0.972950550 0.805340810 0.127596910 C15 C 1.089824240 0.823285800 0.074828010 C16 C 1.142548940 0.783166750 0.006493890 C17 C 1.081561330 0.723578210 -0.012340970 C18 C 0.963913520 0.705193550 0.040488450 C19 C 0.912256590 0.749153410 0.111724570 C20 C 1.039502070 0.907644120 0.182615110 C21 C 1.130575030 0.885931800 0.108516200 C22 C 1.233651680 0.923218350 0.081803390 C23 C 1.250687310 0.983593300 0.127462000 C24 C 1.159419910 1.005758810 0.202097360 C25 C 1.052463450 0.964680790 0.227625500 C26 C 1.176812890 1.064318110 0.245853090 C27 C 1.282634650 1.105853590 0.221411810 C28 C 1.353215350 1.023275080 0.103263720 C29 C 0.905624310 0.647369750 0.021689990 C30 C 0.955590700 0.603013080 -0.048918760 C31 C 1.130699760 0.681138950 -0.080667530 C32 C 0.699221010 1.065083520 0.144504750 C33 C 0.595458440 1.108790950 0.167028680 C34 C 0.520969920 1.031949200 0.288712060 C35 C 0.950201910 0.654559180 0.387087510 C36 C 0.898142410 0.613718760 0.459585040 C37 C 0.726910770 0.695099470 0.487763830 H1 H 0.565200080 0.919367780 0.370702220 H2 H 0.888463930 0.977537000 0.111073610 H3 H 0.632908720 0.808620710 0.436149160 H4 H 1.035437460 0.737056520 0.253133110 H5 H 1.230261010 0.795528360 -0.034135110 H6 H 0.824575440 0.736253180 0.151828190 H7 H 1.303425940 0.908005710 0.026346900 H8 H 0.983429600 0.980418890 0.283141880 H9 H 1.217883840 0.690934210 -0.123343640 H10 H 0.818038840 0.633226330 0.060606020 H11 H 1.109447500 1.081264770 0.301481450 H12 H 1.425760240 1.010586610 0.048485790 H13 H 1.442230270 1.108602920 0.129222480 H14 H 1.107971210 0.594610110 -0.147069670 H15 H 0.745470930 0.611113790 0.557961510 H16 H 0.640261800 0.707646750 0.529932360 H17 H 1.037045110 0.637819210 0.348870890 H18 H 0.436093660 1.117136520 0.258938210 H19 H 0.447863540 1.022345800 0.343969940 H20 H 0.767355540 1.078965950 0.088205450 N1 N 1.071307300 0.625401290 -0.096887760 N2 N 1.366850080 1.079838040 0.147403910 N3 N 0.510050130 1.086798020 0.242087940 N4 N 0.783591520 0.639401890 0.506475160 O1 O 1.307657260 1.158192650 0.254892160 O2 O 0.912747410 0.551008460 -0.071534910 O3 O 0.572959270 1.159989040 0.131237330 O4 O 0.938451110 0.562186940 0.484502970 #END data_SH1_01602 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.8302 _cell_length_b 26.5212 _cell_length_c 25.9704 _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 0.567496800 0.426236280 0.874384990 C2 C 0.515975750 0.402450940 0.922829050 C3 C 0.444108430 0.438359410 0.948880890 C4 C 0.389537180 0.424898880 0.993148560 C5 C 0.403978960 0.375269170 1.013422620 C6 C 0.476174050 0.338925910 0.987410840 C7 C 0.531764190 0.354972320 0.940903620 C8 C 0.517378720 0.479557250 0.875558560 C9 C 0.444961340 0.485573080 0.919933880 C10 C 0.391441660 0.530446810 0.928434390 C11 C 0.407507960 0.571216200 0.893276960 C12 C 0.480270240 0.565437690 0.848531400 C13 C 0.534722920 0.517411720 0.841317670 C14 C 0.697132340 0.425681510 0.874249920 C15 C 0.738707790 0.399182640 0.829482580 C16 C 0.852385200 0.394222440 0.821772740 C17 C 0.929551150 0.415341480 0.858135950 C18 C 0.888322760 0.442065320 0.903280870 C19 C 0.767801080 0.446245390 0.909632750 C20 C 0.539489380 0.397242490 0.824905460 C21 C 0.642177610 0.381766770 0.799268130 C22 C 0.636586950 0.355285900 0.754226250 C23 C 0.528926150 0.343047220 0.732741530 C24 C 0.425214580 0.358497960 0.758327540 C25 C 0.435697820 0.386328050 0.805678990 C26 C 0.321381080 0.346444030 0.737194210 C27 C 0.309261700 0.318776070 0.690116260 C28 C 0.518287930 0.316321900 0.687274070 C29 C 0.963780480 0.462379640 0.938258670 C30 C 1.083982480 0.458599120 0.932592420 C31 C 1.045408190 0.411460090 0.852251800 C32 C 0.489589190 0.290959890 1.007375730 C33 C 0.434975510 0.274308410 1.053604440 C34 C 0.350821020 0.359626470 1.058077600 C35 C 0.495243920 0.605160230 0.814719140 C36 C 0.441776730 0.653224360 0.821259570 C37 C 0.355455650 0.617440620 0.899993850 H1 H 0.335092830 0.451167040 1.013447570 H2 H 0.585926580 0.328373790 0.920982180 H3 H 0.336611330 0.535931010 0.961472340 H4 H 0.589296900 0.512410310 0.808162390 H5 H 0.885770880 0.374493690 0.788463340 H6 H 0.735508210 0.466042150 0.943073680 H7 H 0.712460520 0.343223160 0.734216320 H8 H 0.359259510 0.398168680 0.825294840 H9 H 1.083486610 0.392215450 0.819785540 H10 H 0.933976310 0.482344050 0.971983920 H11 H 0.243679220 0.357762560 0.755928280 H12 H 0.591026240 0.303323030 0.665661800 H13 H 0.408914160 0.285731140 0.634629350 H14 H 1.200771210 0.428669930 0.882454510 H15 H 0.333635550 0.688867250 0.871525940 H16 H 0.299892950 0.625066790 0.932241250 H17 H 0.549219090 0.601254710 0.781298370 H18 H 0.326678520 0.301571720 1.109008020 H19 H 0.295562990 0.384206080 1.079929540 H20 H 0.543125870 0.263622410 0.988315930 N1 N 1.116036710 0.431696160 0.887068930 N2 N 0.415913720 0.305325340 0.667948290 N3 N 0.365945920 0.312707350 1.076275380 N4 N 0.372086150 0.655135160 0.866301220 O1 O 0.222699550 0.306062970 0.667975750 O2 O 1.158182380 0.474900200 0.960768700 O3 O 0.440458460 0.233198300 1.074697190 O4 O 0.448668040 0.690742110 0.794139240 #END data_SH1_01603 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.2022 _cell_length_b 15.9235 _cell_length_c 19.0878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.932557890 0.165660420 0.220964460 C2 C 0.889187250 0.237492130 0.203064690 C3 C 0.855375280 0.217622570 0.140549730 C4 C 0.813967370 0.273324810 0.115207270 C5 C 0.804374720 0.351050880 0.150805280 C6 C 0.838237150 0.371477230 0.213756180 C7 C 0.881322250 0.310665660 0.238311630 C8 C 0.919901360 0.102659350 0.161997140 C9 C 0.874179520 0.135057660 0.115405210 C10 C 0.856004280 0.088744980 0.058997500 C11 C 0.882413070 0.008375110 0.046457910 C12 C 0.928455170 -0.024638590 0.093126380 C13 C 0.946029380 0.026613070 0.151796220 C14 C 0.998638630 0.193414510 0.224435490 C15 C 1.023632480 0.174717400 0.292561150 C16 C 1.082222390 0.194376570 0.306985930 C17 C 1.118460220 0.233384270 0.254445060 C18 C 1.093612170 0.252384850 0.185758140 C19 C 1.031647970 0.230424080 0.173201900 C20 C 0.922494770 0.129090170 0.294371420 C21 C 0.977006360 0.135332130 0.335386340 C22 C 0.977986770 0.106330590 0.402726980 C23 C 0.924945640 0.069943340 0.432192620 C24 C 0.869917230 0.063448460 0.391227210 C25 C 0.871236000 0.094917790 0.320540930 C26 C 0.818794850 0.028108000 0.420271390 C27 C 0.816617760 -0.003538990 0.490511780 C28 C 0.923386620 0.039607930 0.500056970 C29 C 1.129098220 0.290166400 0.135245360 C30 C 1.190839950 0.312486770 0.146771690 C31 C 1.178008880 0.254625600 0.266176110 C32 C 0.828603600 0.446932050 0.247826800 C33 C 0.785931490 0.508223300 0.224180050 C34 C 0.763058710 0.409724250 0.127483510 C35 C 0.953736550 -0.102552340 0.080509080 C36 C 0.936830280 -0.154450220 0.022405700 C37 C 0.865732940 -0.041152570 -0.009806530 H1 H 0.787991120 0.259898420 0.068355130 H2 H 0.906985610 0.324823590 0.285181500 H3 H 0.821745740 0.111657640 0.023217350 H4 H 0.980303650 0.003016650 0.187158040 H5 H 1.102067700 0.180994380 0.357740360 H6 H 1.012347090 0.244127530 0.122283710 H7 H 1.018354610 0.110284140 0.434630940 H8 H 0.830615760 0.090591950 0.289204930 H9 H 1.200175480 0.242766230 0.315780080 H10 H 1.111043900 0.304570180 0.083953840 H11 H 0.777603650 0.022974590 0.390233080 H12 H 0.962291610 0.041904110 0.534287680 H13 H 0.872115760 -0.016354980 0.576189590 H14 H 1.254624490 0.306620390 0.224834250 H15 H 0.878845950 -0.152373300 -0.061679340 H16 H 0.831813220 -0.021515210 -0.047198920 H17 H 0.988037690 -0.127703430 0.114920330 H18 H 0.724607580 0.524952610 0.144557940 H19 H 0.735890660 0.399712500 0.081063270 H20 H 0.853565760 0.462747920 0.294721460 N1 N 1.211047010 0.291272410 0.215783800 N2 N 0.872854110 0.005697290 0.526430750 N3 N 0.754965020 0.482341990 0.162012230 N4 N 0.891330490 -0.116523800 -0.020329380 O1 O 0.774382630 -0.035789060 0.521503870 O2 O 1.226259290 0.345816340 0.106434310 O3 O 0.773685440 0.576447020 0.249786530 O4 O 0.955895300 -0.223736550 0.006142290 #END data_SH1_01604 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8247 _cell_length_b 24.5333 _cell_length_c 15.671 _cell_angle_alpha 90.0 _cell_angle_beta 55.8903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389001710 0.203541290 0.449951060 C2 C 0.259329720 0.185126950 0.551557720 C3 C 0.154215150 0.226207730 0.588845200 C4 C 0.029721900 0.218043480 0.678744210 C5 C 0.004303310 0.168801380 0.735405970 C6 C 0.109606340 0.127270620 0.698350210 C7 C 0.238999770 0.137841850 0.603223810 C8 C 0.346707490 0.259520190 0.433206840 C9 C 0.207715990 0.271759630 0.516371760 C10 C 0.149326030 0.319876020 0.516723020 C11 C 0.226347440 0.357849830 0.434606760 C12 C 0.366291080 0.345809280 0.350645550 C13 C 0.423083360 0.294565460 0.353891860 C14 C 0.515264780 0.205725950 0.454350750 C15 C 0.621668310 0.170910680 0.376000590 C16 C 0.743574890 0.166791560 0.366322080 C17 C 0.765026770 0.197033890 0.433934340 C18 C 0.658404920 0.232159430 0.512969000 C19 C 0.531842920 0.235072760 0.519982670 C20 C 0.434687370 0.163778540 0.360698740 C21 C 0.572326390 0.145223190 0.318656500 C22 C 0.633268890 0.109363150 0.238126140 C23 C 0.560237830 0.090409940 0.195952680 C24 C 0.421679520 0.108908000 0.237866300 C25 C 0.362092440 0.146697080 0.322688110 C26 C 0.351851200 0.090292960 0.196459120 C27 C 0.409443400 0.052687000 0.112068060 C28 C 0.616897020 0.054109350 0.114486730 C29 C 0.680237990 0.261276050 0.578047940 C30 C 0.805477940 0.258896080 0.572247220 C31 C 0.886364330 0.194416270 0.427585790 C32 C 0.083932010 0.079729170 0.753825320 C33 C -0.044169580 0.068487360 0.848632160 C34 C -0.119761130 0.158404850 0.826827830 C35 C 0.439980470 0.382867010 0.271487910 C36 C 0.385207060 0.434060710 0.266933750 C37 C 0.172387800 0.407141450 0.431047870 H1 H -0.050936480 0.248261600 0.708407540 H2 H 0.318741230 0.107328160 0.574403680 H3 H 0.045111820 0.330040860 0.578281980 H4 H 0.527307010 0.284890460 0.291935510 H5 H 0.825128260 0.140927070 0.308113940 H6 H 0.451157570 0.261055260 0.578466230 H7 H 0.736539380 0.094805550 0.205159020 H8 H 0.258854710 0.160940020 0.354929680 H9 H 0.971239420 0.169309750 0.371047630 H10 H 0.601555280 0.287538420 0.637124580 H11 H 0.248683010 0.103805020 0.227085420 H12 H 0.719479300 0.038218960 0.078551250 H13 H 0.588117470 0.010359890 0.016687490 H14 H 0.992938110 0.221152280 0.487009580 H15 H 0.206850360 0.478106140 0.350867600 H16 H 0.069032270 0.419443250 0.490324340 H17 H 0.544207870 0.374303590 0.208630440 H18 H -0.232025460 0.104448000 0.945427850 H19 H -0.203905290 0.187063130 0.860078180 H20 H 0.161600720 0.048557330 0.726925090 N1 N 0.903737810 0.223318450 0.492205760 N2 N 0.545823890 0.036954380 0.076355720 N3 N -0.140842400 0.111722650 0.878532430 N4 N 0.247186050 0.442092040 0.352842800 O1 O 0.357894420 0.033574190 0.069483940 O2 O 0.836108860 0.282573280 0.625156160 O3 O -0.078259310 0.028274090 0.903832000 O4 O 0.440212990 0.469706570 0.201427160 #END data_SH1_01605 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.0784 _cell_length_b 38.1154 _cell_length_c 13.3472 _cell_angle_alpha 90.0 _cell_angle_beta 134.496 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273680110 0.349585980 0.978532960 C2 C 0.326665380 0.325999290 1.107782770 C3 C 0.326834060 0.291134290 1.065527020 C4 C 0.370433750 0.265813770 1.164644020 C5 C 0.415673170 0.274016380 1.309785840 C6 C 0.415792520 0.309050250 1.353101810 C7 C 0.368885710 0.334782380 1.244600220 C8 C 0.243613440 0.324466980 0.857972740 C9 C 0.275982250 0.290196530 0.912560840 C10 C 0.256753400 0.263718220 0.822679850 C11 C 0.204630840 0.270128130 0.674931220 C12 C 0.171824130 0.304553730 0.619227730 C13 C 0.193919120 0.331555430 0.718324500 C14 C 0.215482290 0.365491950 0.966380010 C15 C 0.217366250 0.403335980 0.963321950 C16 C 0.169826460 0.422843740 0.952821910 C17 C 0.118438440 0.405630670 0.944900200 C18 C 0.116221040 0.367551140 0.947909040 C19 C 0.167466630 0.348205080 0.959090680 C20 C 0.308977510 0.382387220 0.982032540 C21 C 0.274618340 0.413681660 0.972911730 C22 C 0.297818860 0.445973170 0.974265500 C23 C 0.356063530 0.448570950 0.984738050 C24 C 0.390904710 0.417188810 0.993952260 C25 C 0.364436390 0.383800280 0.992077420 C26 C 0.447275850 0.419998800 1.004078470 C27 C 0.474358620 0.452989270 1.006113140 C28 C 0.381740440 0.480562890 0.986602970 C29 C 0.066232910 0.351142520 0.940163070 C30 C 0.014821050 0.369949430 0.929010720 C31 C 0.069068030 0.424063320 0.934132050 C32 C 0.459807400 0.316716660 1.493947490 C33 C 0.506837630 0.291458910 1.603407640 C34 C 0.460846580 0.249416860 1.414505840 C35 C 0.121403170 0.310483180 0.475956020 C36 C 0.098739930 0.283943010 0.375733530 C37 C 0.183174420 0.244302030 0.579201410 H1 H 0.371559580 0.239427180 1.135645570 H2 H 0.368262570 0.361049730 1.274940030 H3 H 0.280269010 0.237745180 0.861014460 H4 H 0.170025870 0.357392450 0.678700640 H5 H 0.170129710 0.451301780 0.950324180 H6 H 0.166617180 0.319785880 0.961496400 H7 H 0.272922220 0.469877110 0.967546600 H8 H 0.389760210 0.360113290 0.998838160 H9 H 0.066869840 0.452474530 0.931166220 H10 H 0.064124990 0.322815360 0.942307510 H11 H 0.473580410 0.396806000 1.010992860 H12 H 0.358993590 0.505259230 0.980219150 H13 H 0.455091430 0.505771240 0.997869030 H14 H -0.014635370 0.420894280 0.918986310 H15 H 0.118623940 0.231996560 0.371405670 H16 H 0.204797470 0.217917190 0.611400100 H17 H 0.096660540 0.336009040 0.433408590 H18 H 0.535748870 0.239678540 1.626228440 H19 H 0.464210390 0.222695730 1.391776100 H20 H 0.460308510 0.342708890 1.527310690 N1 N 0.021325400 0.407183970 0.926845240 N2 N 0.436626310 0.482227860 0.996560960 N3 N 0.502827590 0.257861150 1.550226080 N4 N 0.134030460 0.251069970 0.440768400 O1 O 0.523433610 0.458643680 1.014646200 O2 O -0.031461910 0.358372080 0.921546240 O3 O 0.547782530 0.295199720 1.730259090 O4 O 0.055002910 0.286123750 0.247834090 #END data_SH1_01606 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.1823 _cell_length_b 9.0288 _cell_length_c 53.155 _cell_angle_alpha 90.0 _cell_angle_beta 44.6224 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030356710 0.484606170 0.618340340 C2 C -0.045151050 0.436245630 0.651245030 C3 C -0.061463380 0.457363130 0.683481290 C4 C -0.126330000 0.421167690 0.716017450 C5 C -0.177713200 0.362511700 0.717936150 C6 C -0.161672540 0.340958330 0.685604440 C7 C -0.092579090 0.380842130 0.651994110 C8 C 0.055415340 0.535584690 0.635229590 C9 C 0.000115070 0.518200910 0.673674840 C10 C 0.011331700 0.557178960 0.694094200 C11 C 0.077854190 0.615030210 0.677234850 C12 C 0.133759750 0.632835900 0.638554390 C13 C 0.119285790 0.590119120 0.618253060 C14 C 0.075570750 0.360917260 0.590599860 C15 C 0.103592490 0.406479880 0.556367060 C16 C 0.145530840 0.312483450 0.527740270 C17 C 0.161428100 0.169406520 0.531873120 C18 C 0.133416430 0.122792920 0.566246200 C19 C 0.089498730 0.225920530 0.595563610 C20 C 0.035574930 0.605680330 0.596289340 C21 C 0.079099640 0.556354820 0.559851180 C22 C 0.090774180 0.647537490 0.535528690 C23 C 0.059762490 0.791418130 0.546333330 C24 C 0.015897900 0.841819980 0.582960980 C25 C 0.005236500 0.741558920 0.607548600 C26 C -0.013892900 0.981370860 0.593147090 C27 C -0.003888270 1.082674580 0.569063040 C28 C 0.069796560 0.888236590 0.522845590 C29 C 0.149140840 -0.016010110 0.569959210 C30 C 0.192735690 -0.120139160 0.541097880 C31 C 0.203584110 0.069848140 0.503816780 C32 C -0.211814210 0.284059110 0.687761260 C33 C -0.280840930 0.243728280 0.720959290 C34 C -0.244170620 0.323984010 0.750136570 C35 C 0.197988480 0.688982240 0.622495980 C36 C 0.213367530 0.732084140 0.642251750 C37 C 0.092088200 0.656247270 0.696584290 H1 H -0.139893120 0.435964850 0.740624030 H2 H -0.079680990 0.365539110 0.627603240 H3 H -0.029339570 0.545212260 0.723017990 H4 H 0.160353580 0.602610100 0.589375600 H5 H 0.167232180 0.344040620 0.501745730 H6 H 0.068134010 0.193067320 0.621398890 H7 H 0.123255990 0.613125970 0.508000940 H8 H -0.027316630 0.777262160 0.634974450 H9 H 0.226669990 0.095312270 0.477298990 H10 H 0.128565140 -0.051783680 0.595425460 H11 H -0.046626130 1.019961830 0.620342230 H12 H 0.101666510 0.859875870 0.495078660 H13 H 0.047591950 1.093134860 0.516361510 H14 H 0.248595160 -0.136253620 0.487772940 H15 H 0.165117950 0.740258330 0.694401860 H16 H 0.053530070 0.646750420 0.725491110 H17 H 0.239949780 0.702677950 0.593727670 H18 H -0.340020860 0.241109830 0.774850620 H19 H -0.260616850 0.336336610 0.775521830 H20 H -0.200415200 0.267586240 0.663860410 N1 N 0.217673160 -0.064031560 0.508469160 N2 N 0.039966940 1.022947430 0.533744150 N3 N -0.291470970 0.269029070 0.751148130 N4 N 0.155147520 0.710370240 0.680019490 O1 O -0.027358690 1.207631140 0.574992600 O2 O 0.210065780 -0.244779380 0.541224660 O3 O -0.329049010 0.192886140 0.726097510 O4 O 0.267710170 0.782581890 0.631058300 #END data_SH1_01607 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.0892 _cell_length_b 37.3818 _cell_length_c 12.3433 _cell_angle_alpha 33.2323 _cell_angle_beta 89.6113 _cell_angle_gamma 67.1986 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.933220630 0.278968530 0.889450080 C2 C 0.970643990 0.260354730 1.057677340 C3 C 0.879231530 0.247925390 1.141606100 C4 C 0.894472860 0.230513120 1.294196210 C5 C 1.000992750 0.224712350 1.369874230 C6 C 1.093389700 0.237142640 1.286152830 C7 C 1.073020940 0.255330970 1.125617180 C8 C 0.810683410 0.275842880 0.886280120 C9 C 0.781289770 0.257403220 1.036668230 C10 C 0.675523510 0.251698260 1.059607710 C11 C 0.594527480 0.264033800 0.934378670 C12 C 0.623507310 0.282614000 0.782694370 C13 C 0.736033100 0.287960960 0.764528900 C14 C 0.877053030 0.369497520 0.623678560 C15 C 0.975794470 0.354033650 0.577640240 C16 C 0.946375190 0.425862050 0.351250570 C17 C 0.817798890 0.516009550 0.161106110 C18 C 0.717909630 0.532094160 0.206093630 C19 C 0.753874210 0.454124480 0.447723480 C20 C 1.074538690 0.210165690 0.990213700 C21 C 1.096725320 0.256468890 0.802085890 C22 C 1.216729580 0.207749150 0.853015230 C23 C 1.319727130 0.111084720 1.092641930 C24 C 1.298116640 0.064015650 1.282910690 C25 C 1.169928620 0.118459620 1.219906340 C26 C 1.398549790 -0.029627170 1.514395430 C27 C 1.526750210 -0.084946140 1.580525590 C28 C 1.443076760 0.058404140 1.154322130 C29 C 0.593683030 0.619671150 0.020658330 C30 C 0.556081720 0.698096420 -0.220906550 C31 C 0.782629960 0.591186000 -0.071378900 C32 C 1.196201130 0.231396440 1.360522250 C33 C 1.218050370 0.213357290 1.520174740 C34 C 1.021087260 0.207263430 1.524038000 C35 C 0.544440840 0.294443220 0.662213940 C36 C 0.432062770 0.289372470 0.678071780 C37 C 0.486295050 0.258991390 0.951058210 H1 H 0.827164120 0.220914580 1.359818050 H2 H 1.140958740 0.264783290 1.061350460 H3 H 0.651338370 0.237917630 1.171444750 H4 H 0.759151780 0.301768670 0.652218200 H5 H 1.018784020 0.416068550 0.311974150 H6 H 0.680660120 0.464809930 0.484654040 H7 H 1.235908900 0.240899510 0.714948150 H8 H 1.152003380 0.084526770 1.359461620 H9 H 0.850777920 0.585516330 -0.121029580 H10 H 0.518616180 0.632385580 0.052216270 H11 H 1.383498420 -0.065325580 1.657330750 H12 H 1.467818490 0.087764830 1.024099190 H13 H 1.628220490 -0.070472220 1.424811890 H14 H 0.636034350 0.729894790 -0.416516930 H15 H 0.332726400 0.267074880 0.844488680 H16 H 0.457474680 0.245439460 1.059879050 H17 H 0.565145620 0.308301000 0.548863240 H18 H 1.136099240 0.189374200 1.705225220 H19 H 0.957100010 0.197112900 1.595180760 H20 H 1.265526190 0.240536320 1.299281400 N1 N 0.660932050 0.675224910 -0.246765620 N2 N 1.538157800 -0.032420320 1.381231710 N3 N 1.122126110 0.202182390 1.592261300 N4 N 0.411832030 0.270871270 0.831261100 O1 O 1.622290830 -0.167513750 1.777474750 O2 O 0.450199810 0.778017850 -0.397770890 O3 O 1.304768580 0.206800090 1.597493800 O4 O 0.355683850 0.298587040 0.580654390 #END data_SH1_01608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.1042 _cell_length_b 42.4874 _cell_length_c 8.8328 _cell_angle_alpha 90.0 _cell_angle_beta 35.3389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201613290 0.640994950 0.437239240 C2 C 0.168138700 0.658443890 0.437216370 C3 C 0.154800840 0.690098120 0.535056350 C4 C 0.125001930 0.709824050 0.551675300 C5 C 0.107187110 0.698976600 0.471978520 C6 C 0.120458940 0.667148340 0.373296610 C7 C 0.151951200 0.647298980 0.359645930 C8 C 0.205962990 0.666064330 0.545539810 C9 C 0.177965160 0.694765150 0.601370110 C10 C 0.176789180 0.720257390 0.699913400 C11 C 0.203335760 0.718346090 0.747154420 C12 C 0.231594400 0.689536980 0.691437690 C13 C 0.231636160 0.663351860 0.587849810 C14 C 0.171892030 0.610669950 0.600040090 C15 C 0.209721800 0.584005930 0.439037010 C16 C 0.191699040 0.554537340 0.545587160 C17 C 0.135414300 0.550289060 0.816238900 C18 C 0.097104270 0.577016030 0.979492320 C19 C 0.118142500 0.607567170 0.857819990 C20 C 0.260460390 0.628801690 0.166114630 C21 C 0.263954580 0.595108410 0.173326800 C22 C 0.312940020 0.579356770 -0.048431150 C23 C 0.360492550 0.596364530 -0.286561150 C24 C 0.357288280 0.630277710 -0.295303480 C25 C 0.304729050 0.645763450 -0.056341380 C26 C 0.403587890 0.646522790 -0.526958160 C27 C 0.456234970 0.631521550 -0.766694570 C28 C 0.411092890 0.581627390 -0.516751460 C29 C 0.042679680 0.572643050 1.241399380 C30 C 0.020989640 0.542424970 1.365921080 C31 C 0.114954650 0.521005950 0.934279880 C32 C 0.102998960 0.656877320 0.296657610 C33 C 0.071626370 0.676285370 0.308827510 C34 C 0.076925450 0.717926680 0.484618680 C35 C 0.257177300 0.687936370 0.737886040 C36 C 0.257571800 0.713744240 0.840892060 C37 C 0.203437460 0.743412840 0.846654340 H1 H 0.114445140 0.733705540 0.624474330 H2 H 0.162235940 0.623489940 0.286540220 H3 H 0.156041430 0.742085960 0.743495920 H4 H 0.252504650 0.641674450 0.545127370 H5 H 0.219282160 0.534124610 0.428872520 H6 H 0.090168950 0.627773170 0.976522380 H7 H 0.316651940 0.554057510 -0.048190260 H8 H 0.301563680 0.671047260 -0.059148470 H9 H 0.140563260 0.499817910 0.827517570 H10 H 0.013830650 0.592377860 1.364624900 H11 H 0.401648280 0.671765800 -0.535586770 H12 H 0.417224440 0.556452300 -0.528117030 H13 H 0.492040000 0.587228890 -0.905655280 H14 H 0.047179040 0.496163860 1.274163120 H15 H 0.228610630 0.759431360 0.962099610 H16 H 0.183399970 0.765754690 0.893783120 H17 H 0.278323020 0.666606170 0.697096510 H18 H 0.038555330 0.721145130 0.418258830 H19 H 0.065207350 0.741944450 0.555553820 H20 H 0.112657100 0.633233190 0.222922090 N1 N 0.061812870 0.517699550 1.189327890 N2 N 0.455142300 0.598215990 -0.737952400 N3 N 0.060705330 0.707102770 0.408331770 N4 N 0.228749510 0.740955150 0.889143570 O1 O 0.499622700 0.643351010 -0.981384880 O2 O -0.025940840 0.535766070 1.593769590 O3 O 0.054099770 0.669812250 0.247059000 O4 O 0.278630740 0.715044840 0.889527700 #END data_SH1_01609 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.3883 _cell_length_b 28.0202 _cell_length_c 13.5777 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657722440 0.365199300 0.877316040 C2 C 0.696624990 0.348441810 0.782019290 C3 C 0.685714010 0.297718050 0.768947610 C4 C 0.715859230 0.275320230 0.688359070 C5 C 0.758084430 0.302294660 0.617389360 C6 C 0.769296320 0.353359040 0.630053400 C7 C 0.736374650 0.375255730 0.716204140 C8 C 0.623437580 0.318630110 0.917260410 C9 C 0.640894610 0.279463790 0.851756650 C10 C 0.615660550 0.234512780 0.873482010 C11 C 0.572059110 0.226538150 0.961065670 C12 C 0.554269100 0.265785250 1.027342100 C13 C 0.582190800 0.312452870 1.001118620 C14 C 0.713351940 0.389382690 0.949378690 C15 C 0.687632740 0.437238070 0.971409140 C16 C 0.729022000 0.465255100 1.034409640 C17 C 0.797630470 0.446974030 1.078187760 C18 C 0.823865640 0.398841760 1.056364570 C19 C 0.778211360 0.370776030 0.989518660 C20 C 0.597477350 0.404347980 0.860580650 C21 C 0.616680190 0.446402570 0.917032260 C22 C 0.570403930 0.485744750 0.912844500 C23 C 0.503166560 0.485017010 0.852489320 C24 C 0.483473180 0.442817480 0.795469500 C25 C 0.534101290 0.402307200 0.802443160 C26 C 0.418226440 0.442490620 0.737240090 C27 C 0.367162240 0.482455340 0.729357240 C28 C 0.454307960 0.523812500 0.845469120 C29 C 0.890388820 0.381482740 1.099165220 C30 C 0.936574710 0.408877950 1.165843380 C31 C 0.841732180 0.473750200 1.142460030 C32 C 0.810291680 0.379148290 0.560885760 C33 C 0.843477820 0.357984720 0.474705650 C34 C 0.789850830 0.281472540 0.534487900 C35 C 0.511995140 0.257673960 1.111969770 C36 C 0.483725700 0.211490490 1.139290910 C37 C 0.545082780 0.181797510 0.986672630 H1 H 0.708476650 0.237263110 0.676833590 H2 H 0.744150120 0.413304250 0.726866530 H3 H 0.627999080 0.204491330 0.825500070 H4 H 0.569482050 0.342151530 1.049667150 H5 H 0.710940670 0.501319320 1.052160150 H6 H 0.796892290 0.334800470 0.972371840 H7 H 0.583552960 0.517774660 0.954529180 H8 H 0.520323460 0.370520430 0.760445020 H9 H 0.826489210 0.509925960 1.162846270 H10 H 0.910414640 0.345707680 1.083421000 H11 H 0.403048350 0.411265330 0.694508150 H12 H 0.464548980 0.556700300 0.885366190 H13 H 0.355989990 0.550718710 0.783382710 H14 H 0.937975090 0.475505040 1.229563930 H15 H 0.484670600 0.142438330 1.087707890 H16 H 0.555647510 0.150550500 0.941630320 H17 H 0.498439650 0.286636450 1.161794300 H18 H 0.852375030 0.292171730 0.408423320 H19 H 0.784319810 0.243671080 0.519180580 H20 H 0.818967360 0.417170100 0.569607930 N1 N 0.906022000 0.455639840 1.182570390 N2 N 0.391449710 0.522136620 0.788093280 N3 N 0.829306940 0.307718210 0.468933070 N4 N 0.504191340 0.175331260 1.069520310 O1 O 0.308364400 0.486239480 0.680700850 O2 O 0.995936300 0.397394080 1.207761020 O3 O 0.880529870 0.377034810 0.409120270 O4 O 0.446125490 0.200141320 1.211610090 #END data_SH1_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 48.8062 _cell_length_b 13.4959 _cell_length_c 32.6224 _cell_angle_alpha 90.0 _cell_angle_beta 162.3502 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443958500 1.306506070 0.339514840 C2 C 0.415715230 1.202888950 0.284804390 C3 C 0.381948720 1.207045510 0.195143240 C4 C 0.352979460 1.122537980 0.134911600 C5 C 0.356285020 1.030397400 0.161085400 C6 C 0.390188920 1.025643080 0.251216420 C7 C 0.419902730 1.116764250 0.312142660 C8 C 0.422711810 1.370266720 0.271519650 C9 C 0.386238480 1.309535210 0.187015370 C10 C 0.362573030 1.351659200 0.116746370 C11 C 0.374105220 1.455759490 0.127375430 C12 C 0.410772660 1.517351560 0.212228810 C13 C 0.434643220 1.469380530 0.284158160 C14 C 0.394236540 1.340482710 0.307408670 C15 C 0.458233870 1.363268320 0.430740690 C16 C 0.428206640 1.395071580 0.425277630 C17 C 0.333465880 1.405610670 0.297276050 C18 C 0.268656920 1.382821470 0.172722950 C19 C 0.303753770 1.349578400 0.183968610 C20 C 0.543180050 1.312360500 0.494341950 C21 C 0.549437140 1.346044680 0.545206980 C22 C 0.632098830 1.356564240 0.681177710 C23 C 0.711988620 1.334103980 0.772353980 C24 C 0.706216570 1.300167680 0.721896730 C25 C 0.617535090 1.290326830 0.577786760 C26 C 0.784009050 1.278604270 0.811075080 C27 C 0.872835790 1.287936930 0.954785290 C28 C 0.797365580 1.343396710 0.910880430 C29 C 0.177047730 1.393288040 0.049282730 C30 C 0.140852290 1.426257650 0.036076200 C31 C 0.299326130 1.437517440 0.285793380 C32 C 0.393091950 0.936026880 0.275865240 C33 C 0.363820560 0.844591340 0.216169200 C34 C 0.327842570 0.942617170 0.102875590 C35 C 0.421672800 1.618096290 0.221819760 C36 C 0.398304690 1.667149040 0.151011430 C37 C 0.351297990 1.502282750 0.058532950 H1 H 0.327321400 1.123673450 0.067165530 H2 H 0.445400590 1.114639730 0.379644720 H3 H 0.335035840 1.307679170 0.052589100 H4 H 0.462084860 1.514135470 0.347920830 H5 H 0.474881790 1.412662520 0.516433430 H6 H 0.256426310 1.332230660 0.092153730 H7 H 0.638629690 1.381736150 0.721949250 H8 H 0.611920590 1.265123210 0.538322870 H9 H 0.342681770 1.456120430 0.373245640 H10 H 0.128245930 1.376530230 -0.044019660 H11 H 0.780463430 1.253292780 0.774574150 H12 H 0.807972370 1.368166920 0.957232590 H13 H 0.933628450 1.328741650 1.095617300 H14 H 0.185456670 1.470172030 0.156583850 H15 H 0.345979450 1.633809800 0.019620960 H16 H 0.323545960 1.462154670 -0.006905330 H17 H 0.448903100 1.664604760 0.284689430 H18 H 0.310736200 0.793061270 0.086223200 H19 H 0.301633150 0.939291910 0.034521730 H20 H 0.418206350 0.931672120 0.342783900 N1 N 0.209866420 1.446760330 0.164046320 N2 N 0.871365420 1.321733320 0.994293690 N3 N 0.331710170 0.856999220 0.129300180 N4 N 0.362880290 1.600349820 0.070425180 O1 O 0.945774240 1.271158640 1.042646230 O2 O 0.061896530 1.438180830 -0.066704580 O3 O 0.363244640 0.761669770 0.230382280 O4 O 0.404885340 1.754913250 0.151704130 #END data_SH1_01611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.9591 _cell_length_b 11.3172 _cell_length_c 24.4489 _cell_angle_alpha 90.0 _cell_angle_beta 90.8802 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.377025690 0.826428010 0.139976060 C2 C 0.395619490 0.769027920 0.193290900 C3 C 0.394752560 0.853601690 0.237534920 C4 C 0.409900460 0.820763810 0.288895340 C5 C 0.426542250 0.702690440 0.298511500 C6 C 0.427515400 0.617085320 0.254180980 C7 C 0.411171840 0.656100540 0.200836490 C8 C 0.365451460 0.952800240 0.158501100 C9 C 0.376276580 0.966129390 0.216232920 C10 C 0.368594610 1.072323860 0.241273240 C11 C 0.349853130 1.169705820 0.210100690 C12 C 0.338873940 1.156946920 0.151978640 C13 C 0.347616860 1.043252590 0.127542820 C14 C 0.414879140 0.820957890 0.093853140 C15 C 0.393868260 0.760694740 0.046833350 C16 C 0.421434710 0.745952670 0.000917890 C17 C 0.470980330 0.790376240 -0.000276030 C18 C 0.492372880 0.851128560 0.046892610 C19 C 0.461795800 0.864359520 0.094259540 C20 C 0.332151100 0.762895890 0.114265270 C21 C 0.343211590 0.725137400 0.059333030 C22 C 0.308188590 0.666456660 0.028861170 C23 C 0.260743890 0.642771310 0.051603190 C24 C 0.249345830 0.680507910 0.106861780 C25 C 0.287513490 0.742028860 0.137260810 C26 C 0.203281760 0.657107210 0.128498190 C27 C 0.164837610 0.595999540 0.098877140 C28 C 0.223927140 0.583710670 0.022616780 C29 C 0.540391650 0.893819700 0.045306870 C30 C 0.571383110 0.881486770 -0.001452510 C31 C 0.500538690 0.777962460 -0.045649810 C32 C 0.443705720 0.502961690 0.263934840 C33 C 0.460110100 0.462517770 0.316732920 C34 C 0.442288800 0.664670970 0.349654500 C35 C 0.320731360 1.251819540 0.122167350 C36 C 0.311796500 1.365618350 0.145767140 C37 C 0.341380940 1.279139510 0.233329530 H1 H 0.409607190 0.882606050 0.322821630 H2 H 0.411638900 0.593467580 0.167283590 H3 H 0.376428840 1.084630840 0.284577840 H4 H 0.339644050 1.032092390 0.084243490 H5 H 0.406518960 0.701006110 -0.034937740 H6 H 0.477128760 0.909420860 0.129821960 H7 H 0.315569840 0.637161630 -0.012495800 H8 H 0.279675120 0.770849560 0.178534310 H9 H 0.487622010 0.733939280 -0.082563990 H10 H 0.556664370 0.939173500 0.080190540 H11 H 0.194419540 0.684807700 0.169584910 H12 H 0.229202570 0.552436630 -0.018781680 H13 H 0.152883280 0.519284120 0.023513420 H14 H 0.568411940 0.811140930 -0.079045890 H15 H 0.317635620 1.449053580 0.220370500 H16 H 0.348525460 1.296540060 0.276318820 H17 H 0.312439550 1.243262850 0.078886570 H18 H 0.469226810 0.525981540 0.395118310 H19 H 0.442797650 0.722477990 0.384994360 H20 H 0.444575210 0.438558840 0.231227720 N1 N 0.547024460 0.820637320 -0.045636780 N2 N 0.179630090 0.562612570 0.045037580 N3 N 0.457758810 0.553066360 0.357523380 N4 N 0.323723170 1.369202280 0.203020790 O1 O 0.123083420 0.570568740 0.113655810 O2 O 0.613991480 0.915296220 -0.007492760 O3 O 0.475076060 0.364622790 0.330102290 O4 O 0.295985570 1.455123490 0.123661030 #END data_SH1_01612 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 35.2804 _cell_length_b 14.5142 _cell_length_c 14.3879 _cell_angle_alpha 90.0 _cell_angle_beta 128.2447 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216493210 0.973363970 0.209040340 C2 C 0.211318460 1.068846000 0.245750840 C3 C 0.198682640 1.060064830 0.323594160 C4 C 0.192276990 1.137097830 0.366999870 C5 C 0.198131810 1.226041210 0.335001420 C6 C 0.210848950 1.235414630 0.256699460 C7 C 0.217197060 1.152134170 0.213385550 C8 C 0.205462170 0.909130420 0.274228030 C9 C 0.195099760 0.962265780 0.341038200 C10 C 0.184269150 0.918462280 0.405999420 C11 C 0.183270480 0.820144210 0.407411160 C12 C 0.193660830 0.766210380 0.340385150 C13 C 0.204859720 0.815660160 0.273375440 C14 C 0.182844240 0.958710920 0.074629300 C15 C 0.210537400 0.936208340 0.034661690 C16 C 0.187565610 0.920345290 -0.082672010 C17 C 0.136175820 0.926128050 -0.165238370 C18 C 0.108065610 0.948736470 -0.125656100 C19 C 0.133991230 0.964837820 -0.001131720 C20 C 0.266354700 0.956790800 0.241560610 C21 C 0.261673920 0.935035860 0.136878830 C22 C 0.301885390 0.917726790 0.145839240 C23 C 0.348409710 0.921284500 0.258984750 C24 C 0.353400520 0.943132280 0.364731610 C25 C 0.309923870 0.960799070 0.350537940 C26 C 0.398629120 0.946409580 0.473881870 C27 C 0.442298720 0.929042400 0.489751660 C28 C 0.390307570 0.904391240 0.273205740 C29 C 0.058310970 0.954154270 -0.206352810 C30 C 0.031880890 0.938368690 -0.330595150 C31 C 0.111059910 0.910729720 -0.284957160 C32 C 0.216426830 1.321880110 0.226254410 C33 C 0.210256570 1.405526640 0.268464380 C34 C 0.192082880 1.306294910 0.376304500 C35 C 0.192599860 0.671022120 0.342368080 C36 C 0.181530940 0.620605820 0.408514280 C37 C 0.172534000 0.772238700 0.471586230 H1 H 0.182777170 1.132367980 0.425610760 H2 H 0.226689020 1.157788630 0.154900110 H3 H 0.176351600 0.956781280 0.456943000 H4 H 0.212702620 0.776584450 0.222845630 H5 H 0.207533800 0.903330250 -0.114952640 H6 H 0.113627620 0.981789390 0.030005180 H7 H 0.299345250 0.901227930 0.068567590 H8 H 0.312946790 0.977194260 0.428424810 H9 H 0.129078040 0.893514950 -0.322161630 H10 H 0.037050330 0.970926050 -0.177814050 H11 H 0.402743350 0.962606510 0.553138860 H12 H 0.389964890 0.887613810 0.199296360 H13 H 0.464099870 0.895765010 0.390309610 H14 H 0.044602440 0.905249650 -0.448173680 H15 H 0.163951920 0.645197380 0.518555120 H16 H 0.164341550 0.806832090 0.524005310 H17 H 0.200277260 0.630231660 0.292794850 H18 H 0.193314830 1.447475830 0.375413890 H19 H 0.182605030 1.305769470 0.434989280 H20 H 0.225889560 1.329622370 0.168040670 N1 N 0.062701970 0.916629280 -0.360635480 N2 N 0.433601170 0.908225150 0.380715670 N3 N 0.197815090 1.389056930 0.344741510 N4 N 0.171859140 0.679717850 0.471312120 O1 O 0.483896820 0.929977870 0.581062980 O2 O -0.011686870 0.941240820 -0.409513980 O3 O 0.214218380 1.485068070 0.247728270 O4 O 0.179532620 0.537270970 0.416842560 #END data_SH1_01613 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.4914 _cell_length_b 28.4914 _cell_length_c 31.6616 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413166740 0.163130740 0.125001740 C2 C 0.416613190 0.117825750 0.099024880 C3 C 0.421947800 0.128706430 0.054713290 C4 C 0.425684650 0.093295730 0.025822930 C5 C 0.424281800 0.045622570 0.039676190 C6 C 0.418922490 0.034403810 0.084223750 C7 C 0.415137860 0.072984180 0.113385990 C8 C 0.417101570 0.201039330 0.090792870 C9 C 0.422250010 0.179660800 0.049672750 C10 C 0.426361900 0.207207130 0.014555270 C11 C 0.425543740 0.257098920 0.018759750 C12 C 0.420372400 0.278863940 0.060044110 C13 C 0.416166280 0.248290600 0.096045110 C14 C 0.367870960 0.166566820 0.150991310 C15 C 0.378764560 0.171890770 0.195301070 C16 C 0.343361010 0.175615970 0.224200280 C17 C 0.295684250 0.174222130 0.210355880 C18 C 0.284453580 0.168874730 0.165809910 C19 C 0.323025960 0.165092460 0.136639240 C20 C 0.451086990 0.167079410 0.159199770 C21 C 0.429720630 0.172202920 0.200327660 C22 C 0.457276800 0.176312260 0.235438870 C23 C 0.507167060 0.175505470 0.231221930 C24 C 0.528920400 0.170360880 0.189930350 C25 C 0.498337150 0.166168680 0.153934650 C26 C 0.577273360 0.169615980 0.186198410 C27 C 0.608275000 0.173735530 0.221649610 C28 C 0.536734860 0.179512300 0.265673280 C29 C 0.238161080 0.167569840 0.152736910 C30 C 0.199312160 0.171275120 0.181294540 C31 C 0.258477100 0.177841810 0.238216240 C32 C 0.417600260 -0.011885560 0.097303880 C33 C 0.421309390 -0.050742090 0.068754690 C34 C 0.427897190 0.008408550 0.011822980 C35 C 0.419626660 0.327217740 0.063765540 C36 C 0.423762490 0.358209260 0.028308640 C37 C 0.429562290 0.286657070 -0.015697000 H1 H 0.429718390 0.100535530 -0.007637390 H2 H 0.411124780 0.065285980 0.146731820 H3 H 0.430267910 0.192018050 -0.016686140 H4 H 0.412280750 0.263897240 0.127085380 H5 H 0.350609290 0.179639660 0.257659970 H6 H 0.315321770 0.161081160 0.103294330 H7 H 0.442096360 0.180198570 0.266685630 H8 H 0.513937310 0.162310470 0.122888690 H9 H 0.263602420 0.181913690 0.271932350 H10 H 0.229421900 0.163604500 0.119655970 H11 H 0.593818880 0.165801800 0.155612940 H12 H 0.523563650 0.183463620 0.297585030 H13 H 0.604940460 0.181586710 0.286187430 H14 H 0.186932080 0.179096820 0.244937340 H15 H 0.431644070 0.354856980 -0.036225550 H16 H 0.433531390 0.273477080 -0.047603810 H17 H 0.415793230 0.343771270 0.094345520 H18 H 0.429139050 -0.063137760 0.005114430 H19 H 0.431975880 0.013525800 -0.021893430 H20 H 0.413624440 -0.020618060 0.130385350 N1 N 0.213966470 0.176423520 0.224308970 N2 N 0.583549930 0.178634510 0.260779220 N3 N 0.426464530 -0.036098680 0.025737610 N4 N 0.428684880 0.333473770 -0.010813100 O1 O 0.651156210 0.173539470 0.222177310 O2 O 0.157329460 0.170567810 0.173448010 O3 O 0.420601840 -0.092724180 0.076610790 O4 O 0.423564920 0.401087380 0.027771200 #END data_SH1_01614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.4035 _cell_length_b 12.2477 _cell_length_c 13.2993 _cell_angle_alpha 90.0 _cell_angle_beta 64.0339 _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 0.272829420 0.927236910 0.023189490 C2 C 0.309583950 0.974085880 0.084628300 C3 C 0.273506720 1.060395010 0.159615000 C4 C 0.297607840 1.113589540 0.222872950 C5 C 0.358492030 1.083407330 0.214386020 C6 C 0.395073980 0.996615550 0.139098540 C7 C 0.367565180 0.943119470 0.074295380 C8 C 0.211918130 0.996009950 0.071097460 C9 C 0.213700850 1.073815140 0.151335380 C10 C 0.163907730 1.143587170 0.204365350 C11 C 0.110275980 1.139087530 0.180032530 C12 C 0.108149090 1.060994050 0.099371430 C13 C 0.161813100 0.989304450 0.045786720 C14 C 0.309506090 0.934606140 -0.104496460 C15 C 0.317144890 0.827263930 -0.153788640 C16 C 0.348612090 0.815096830 -0.267172210 C17 C 0.373802950 0.908879510 -0.336380210 C18 C 0.366293590 1.017173790 -0.287359500 C19 C 0.332769510 1.025595440 -0.167489010 C20 C 0.260319850 0.804233060 0.041540540 C21 C 0.287028510 0.747431290 -0.064364960 C22 C 0.281287200 0.636622660 -0.067260950 C23 C 0.248826690 0.577540760 0.034752120 C24 C 0.221822380 0.634157820 0.141655740 C25 C 0.229154230 0.750932720 0.140164210 C26 C 0.190484600 0.576154690 0.239965610 C27 C 0.182719220 0.459947120 0.243119530 C28 C 0.241628760 0.465371980 0.036747820 C29 C 0.390869350 1.107462400 -0.355143820 C30 C 0.424370730 1.100696830 -0.474571460 C31 C 0.406044320 0.901336390 -0.451570080 C32 C 0.453994300 0.968032700 0.131506470 C33 C 0.482144550 1.020329000 0.195309980 C34 C 0.385176480 1.134477760 0.276400830 C35 C 0.055977510 1.057309640 0.076424000 C36 C 0.002139170 1.127981390 0.128898730 C37 C 0.058585320 1.207730790 0.231208400 H1 H 0.271459570 1.178692710 0.279825660 H2 H 0.394162830 0.878198710 0.017708350 H3 H 0.164081320 1.202775540 0.264972390 H4 H 0.161064190 0.930536520 -0.014607260 H5 H 0.354992310 0.735369730 -0.306262130 H6 H 0.326715520 1.105702970 -0.129450540 H7 H 0.300923170 0.592035450 -0.145710710 H8 H 0.209315170 0.794529920 0.219096390 H9 H 0.413825830 0.823962940 -0.495124150 H10 H 0.385537480 1.188427600 -0.319503430 H11 H 0.170213590 0.617503620 0.319977850 H12 H 0.260233770 0.416662010 -0.038913180 H13 H 0.205828280 0.329728140 0.134636390 H14 H 0.452795530 0.984656770 -0.598933080 H15 H -0.028889570 1.252295710 0.244588460 H16 H 0.056152870 1.268356700 0.292306520 H17 H 0.053918440 0.999496240 0.016530500 H18 H 0.461728800 1.142260570 0.312473470 H19 H 0.361267810 1.199920440 0.334527210 H20 H 0.481609090 0.903549030 0.075735960 N1 N 0.429239760 0.990942180 -0.514628680 N2 N 0.210871620 0.411887940 0.133957800 N3 N 0.442548540 1.104410490 0.266728950 N4 N 0.008762150 1.201690630 0.206718160 O1 O 0.156179450 0.400495300 0.324233380 O2 O 0.447976800 1.174207250 -0.542385280 O3 O 0.533420250 1.002134710 0.195543900 O4 O -0.046190490 1.132125910 0.115354770 #END data_SH1_01615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 15.3759 _cell_length_b 15.3759 _cell_length_c 13.0558 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677967870 0.114959670 0.557364090 C2 C 0.771195540 0.127117790 0.518119820 C3 C 0.770788720 0.144623740 0.409391760 C4 C 0.847390500 0.157589470 0.358647520 C5 C 0.927580100 0.153724680 0.413620560 C6 C 0.928495590 0.136139460 0.523060770 C7 C 0.846043180 0.122956740 0.572939070 C8 C 0.624289580 0.127389650 0.459439350 C9 C 0.680833150 0.144796000 0.373460810 C10 C 0.646289270 0.157977490 0.278323930 C11 C 0.554234830 0.154453220 0.264505320 C12 C 0.496920940 0.136965430 0.350684500 C13 C 0.536555040 0.123528350 0.449320150 C14 C 0.662957140 0.026612170 0.608951290 C15 C 0.633088270 0.038650930 0.712915120 C16 C 0.615679510 -0.031965790 0.772999090 C17 C 0.627158640 -0.117453430 0.732470330 C18 C 0.657194460 -0.130071470 0.627900070 C19 C 0.674637880 -0.053555670 0.567769450 C20 C 0.653449130 0.178729650 0.642956900 C21 C 0.627269180 0.131797760 0.733739400 C22 C 0.602672770 0.176270120 0.819556970 C23 C 0.603027890 0.269133090 0.818912920 C24 C 0.629295310 0.316809090 0.727823470 C25 C 0.654612780 0.266909820 0.639417050 C26 C 0.629415530 0.406746100 0.728019400 C27 C 0.604445310 0.457516980 0.815250450 C28 C 0.578788940 0.317439240 0.903582060 C29 C 0.668089260 -0.213144430 0.589396680 C30 C 0.651072590 -0.290058940 0.648067990 C31 C 0.610507380 -0.191210570 0.789830830 C32 C 1.006519280 0.132526950 0.575570010 C33 C 1.089204650 0.145467540 0.527255010 C34 C 1.006992410 0.166326100 0.366154120 C35 C 0.407857690 0.133700210 0.336466500 C36 C 0.367230830 0.146899550 0.238904120 C37 C 0.515765440 0.167293230 0.169959210 H1 H 0.848848980 0.170843300 0.277008050 H2 H 0.845463230 0.109773150 0.654528910 H3 H 0.687343630 0.171165220 0.212501770 H4 H 0.494833100 0.110403870 0.514474030 H5 H 0.593176580 -0.024679880 0.851328940 H6 H 0.697094780 -0.061703960 0.489622960 H7 H 0.582731340 0.142556800 0.888719800 H8 H 0.674389630 0.301361210 0.570789690 H9 H 0.587930270 -0.187890330 0.868363110 H10 H 0.690407880 -0.223251510 0.511666090 H11 H 0.648852900 0.442858870 0.660626630 H12 H 0.558316360 0.287313850 0.974642310 H13 H 0.561908340 0.439607540 0.963195390 H14 H 0.609522860 -0.324503650 0.792297680 H15 H 0.401358000 0.173087520 0.089653640 H16 H 0.553476190 0.180665770 0.101628600 H17 H 0.364623430 0.120730410 0.400096060 H18 H 1.139297390 0.171628210 0.384380330 H19 H 1.012400720 0.179762390 0.284922150 H20 H 1.007924830 0.119485590 0.657031880 N1 N 0.621870130 -0.270842250 0.749731610 N2 N 0.579754860 0.404749100 0.900824160 N3 N 1.081430150 0.162315280 0.419769590 N4 N 0.428976360 0.163615690 0.159186920 O1 O 0.602015070 0.536577630 0.824257330 O2 O 0.658319260 -0.366127790 0.622382840 O3 O 1.161710460 0.143816120 0.565513280 O4 O 0.289922310 0.145547180 0.217326060 #END data_SH1_01616 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0747 _cell_length_b 25.2067 _cell_length_c 14.4771 _cell_angle_alpha 90.0 _cell_angle_beta 63.4879 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.735932060 0.597945670 0.424998300 C2 C 0.817346420 0.636076200 0.401141700 C3 C 0.783117720 0.688441220 0.440261210 C4 C 0.844258980 0.728695340 0.427279290 C5 C 0.941886900 0.718692140 0.374953250 C6 C 0.976847890 0.666088270 0.335375720 C7 C 0.909561880 0.625046700 0.351057260 C8 C 0.651567330 0.634128440 0.481910660 C9 C 0.681605790 0.687247850 0.489724800 C10 C 0.617323400 0.726026310 0.537860860 C11 C 0.520581840 0.713734020 0.580256030 C12 C 0.489832230 0.660359220 0.572682350 C13 C 0.560314720 0.620941550 0.521212090 C14 C 0.737696200 0.572011350 0.328306360 C15 C 0.739732310 0.514917600 0.335902880 C16 C 0.741538490 0.483893690 0.257664400 C17 C 0.741388140 0.508202560 0.168650020 C18 C 0.739337930 0.565640980 0.160469970 C19 C 0.737493070 0.596542480 0.244989440 C20 C 0.737141550 0.549565180 0.488634220 C21 C 0.739396140 0.501172950 0.434075520 C22 C 0.740790380 0.453165210 0.477134080 C23 C 0.740018090 0.451154770 0.576082630 C24 C 0.737748960 0.499695290 0.631450400 C25 C 0.736332550 0.549252400 0.582747640 C26 C 0.737029860 0.497302950 0.727234380 C27 C 0.738422790 0.448367280 0.776921000 C28 C 0.741377770 0.403681010 0.623273050 C29 C 0.739202960 0.588780790 0.073928890 C30 C 0.741029060 0.558688180 -0.010945680 C31 C 0.743144190 0.478742070 0.087212730 C32 C 1.071534490 0.656827750 0.284803110 C33 C 1.139540790 0.697163290 0.268461770 C34 C 1.006870210 0.757944220 0.359641600 C35 C 0.395970170 0.648875400 0.614012150 C36 C 0.324824590 0.687570950 0.665498890 C37 C 0.452541130 0.751419060 0.629776230 H1 H 0.820329440 0.768377400 0.455934050 H2 H 0.934358130 0.585569330 0.322070750 H3 H 0.638076930 0.766232660 0.544753270 H4 H 0.538682970 0.580920150 0.514827700 H5 H 0.743091710 0.440923670 0.261484900 H6 H 0.735958970 0.639435990 0.240237220 H7 H 0.742491440 0.416245550 0.437743320 H8 H 0.734624420 0.585858310 0.622903330 H9 H 0.744725230 0.435760540 0.086803000 H10 H 0.737678200 0.631493810 0.067076420 H11 H 0.735346000 0.533194800 0.769091790 H12 H 0.743096300 0.365635290 0.587605000 H13 H 0.741638680 0.368018430 0.750390840 H14 H 0.744252910 0.480778820 -0.054878140 H15 H 0.312671250 0.766595740 0.705078720 H16 H 0.469156770 0.792147140 0.638915960 H17 H 0.372345530 0.609277770 0.608792660 H18 H 1.145403610 0.776400450 0.299266420 H19 H 0.987033940 0.798243110 0.386545160 H20 H 1.098284850 0.617821080 0.255052180 N1 N 0.742951180 0.502666610 0.004416110 N2 N 0.740620730 0.402969190 0.716406530 N3 N 1.098299770 0.747411470 0.310135720 N4 N 0.362034630 0.738741430 0.668947710 O1 O 0.737976180 0.441439420 0.860675370 O2 O 0.741124590 0.574653280 -0.090682140 O3 O 1.224253310 0.693640650 0.225247940 O4 O 0.240477630 0.682058570 0.704675170 #END data_SH1_01617 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.466 _cell_length_b 35.0575 _cell_length_c 26.2931 _cell_angle_alpha 90.0 _cell_angle_beta 47.7967 _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 0.026133400 0.373300520 0.486254150 C2 C 0.078912390 0.396222610 0.517459670 C3 C -0.054851230 0.414465200 0.580327680 C4 C -0.034164800 0.436417370 0.616666910 C5 C 0.120040130 0.441193340 0.592165320 C6 C 0.255225860 0.422918660 0.528933640 C7 C 0.227141390 0.400085900 0.492566870 C8 C -0.152037900 0.380403340 0.538013220 C9 C -0.196271280 0.404776540 0.592915870 C10 C -0.350316790 0.414756410 0.644809000 C11 C -0.466894170 0.400975940 0.644412700 C12 C -0.423248080 0.376434430 0.589323250 C13 C -0.259398890 0.366758810 0.535864790 C14 C 0.108059560 0.385672080 0.412959770 C15 C 0.189674100 0.353749230 0.366405290 C16 C 0.270925180 0.358504580 0.298218620 C17 C 0.274593820 0.395114690 0.273371520 C18 C 0.192719840 0.427374790 0.319926300 C19 C 0.108849140 0.420869550 0.391276510 C20 C 0.069629700 0.330902340 0.476585350 C21 C 0.166147160 0.320212070 0.405364890 C22 C 0.218336040 0.283529640 0.385313670 C23 C 0.176990740 0.255926190 0.435058690 C24 C 0.079887310 0.266477070 0.506831360 C25 C 0.027904370 0.305485570 0.525312690 C26 C 0.040543200 0.239522380 0.554592130 C27 C 0.091169210 0.200574840 0.537173820 C28 C 0.226557410 0.218413710 0.417633810 C29 C 0.197013270 0.462709600 0.295332030 C30 C 0.279848140 0.469733190 0.224513500 C31 C 0.354926330 0.401547550 0.204899930 C32 C 0.404069700 0.427733510 0.505654920 C33 C 0.434325320 0.450345100 0.541136000 C34 C 0.147792740 0.463088600 0.626858280 C35 C -0.537081180 0.363242320 0.589434770 C36 C -0.700687650 0.372564240 0.642180370 C37 C -0.624463540 0.410169660 0.695605730 H1 H -0.132692900 0.450423920 0.664032270 H2 H 0.326556240 0.386239240 0.445314220 H3 H -0.386598310 0.433024380 0.686637820 H4 H -0.224658100 0.348487410 0.494360280 H5 H 0.333205540 0.334987510 0.262193560 H6 H 0.047110190 0.444596220 0.426749750 H7 H 0.290970920 0.274774460 0.332140780 H8 H -0.044620530 0.313871770 0.578604860 H9 H 0.419108880 0.379159930 0.166660890 H10 H 0.136465950 0.486906000 0.329550150 H11 H -0.031665930 0.247077680 0.608140200 H12 H 0.299210390 0.208069850 0.365404110 H13 H 0.222743690 0.165635580 0.452279560 H14 H 0.415526810 0.440742560 0.132709700 H15 H -0.846758840 0.403678120 0.731635510 H16 H -0.667435100 0.428278290 0.738575340 H17 H -0.505847860 0.344962040 0.548676110 H18 H 0.313350760 0.483177860 0.628359350 H19 H 0.054038750 0.477717270 0.674348620 H20 H 0.505477700 0.414256570 0.458655970 N1 N 0.356376740 0.436288210 0.182950040 N2 N 0.185900000 0.193049820 0.465501340 N3 N 0.294110070 0.467088390 0.602614860 N4 N -0.731610600 0.396794770 0.693931640 O1 O 0.063972700 0.174473960 0.574658460 O2 O 0.291805820 0.499485620 0.197118050 O3 O 0.559718780 0.456592370 0.525603550 O4 O -0.810819540 0.362671260 0.647617100 #END data_SH1_01618 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.5737 _cell_length_b 25.3728 _cell_length_c 25.0482 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.006838650 0.683202670 0.436184390 C2 C -0.039712410 0.730971120 0.426989580 C3 C -0.024530210 0.755239330 0.376174550 C4 C -0.060231440 0.798648680 0.359983280 C5 C -0.112468570 0.819797960 0.393515840 C6 C -0.128034110 0.795581140 0.444711910 C7 C -0.088958510 0.749919630 0.459922360 C8 C 0.050220530 0.682788120 0.385197210 C9 C 0.030535520 0.725733330 0.350582020 C10 C 0.062869420 0.732684750 0.302769450 C11 C 0.116063090 0.697331800 0.287297560 C12 C 0.136150210 0.654019940 0.321931330 C13 C 0.100503780 0.648411390 0.371879940 C14 C 0.049481460 0.687301020 0.487383930 C15 C 0.035780910 0.642937990 0.521926060 C16 C 0.068520730 0.638778620 0.569902460 C17 C 0.116213570 0.678438660 0.585611560 C18 C 0.130264160 0.723198660 0.551051000 C19 C 0.094430570 0.725747470 0.500928110 C20 C -0.032653390 0.631753130 0.445169910 C21 C -0.014515020 0.608924990 0.496077900 C22 C -0.043921160 0.562740240 0.512119020 C23 C -0.092543280 0.537279330 0.478343010 C24 C -0.111048680 0.560021620 0.427051210 C25 C -0.078607330 0.608725050 0.411999870 C26 C -0.158203340 0.535044670 0.394647490 C27 C -0.191021970 0.486567100 0.408945340 C28 C -0.123887630 0.490494990 0.492572500 C29 C 0.176550900 0.761387950 0.566644940 C30 C 0.212693060 0.759528920 0.616366900 C31 C 0.150803230 0.676215120 0.633700890 C32 C -0.178720460 0.816381980 0.476885180 C33 C -0.218138500 0.861790740 0.462429280 C34 C -0.150180710 0.863647940 0.379134740 C35 C 0.187728090 0.620004280 0.306563200 C36 C 0.223781440 0.624957590 0.257019490 C37 C 0.150503510 0.702510670 0.239376640 H1 H -0.049814150 0.817607900 0.322001490 H2 H -0.099862330 0.731336580 0.497964390 H3 H 0.049042900 0.764628560 0.276049870 H4 H 0.114795640 0.616339650 0.398223030 H5 H 0.059131110 0.605850140 0.596572630 H6 H 0.104254790 0.758845980 0.474638940 H7 H -0.031172550 0.544783190 0.550166030 H8 H -0.091774560 0.626261190 0.373885190 H9 H 0.143482130 0.644301100 0.661877850 H10 H 0.187380050 0.794858160 0.541216900 H11 H -0.172335550 0.551638920 0.356396170 H12 H -0.113158380 0.470798980 0.530034530 H13 H -0.192170680 0.433153850 0.470758290 H14 H 0.220500900 0.712138700 0.682755270 H15 H 0.225300200 0.672764280 0.190667700 H16 H 0.138890700 0.733624360 0.211161920 H17 H 0.203070500 0.587642390 0.332045050 H18 H -0.226394380 0.914833680 0.400617990 H19 H -0.142021020 0.884165360 0.341729750 H20 H -0.190711720 0.798657870 0.515062860 N1 N 0.195398430 0.714082500 0.647455490 N2 N -0.169456090 0.467411790 0.460012730 N3 N -0.199023270 0.882700830 0.411471810 N4 N 0.200339640 0.668670340 0.225839990 O1 O -0.233104320 0.461125880 0.383765560 O2 O 0.254384930 0.790730590 0.634229320 O3 O -0.263794260 0.883487160 0.487403940 O4 O 0.269826330 0.597509490 0.239368940 #END data_SH1_01619 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.2412 _cell_length_b 13.3689 _cell_length_c 27.0128 _cell_angle_alpha 90.0 _cell_angle_beta 47.6262 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220823140 0.410880740 0.838484750 C2 C 0.171856560 0.418733290 0.833280510 C3 C 0.123938340 0.488456020 0.882442190 C4 C 0.075526480 0.506751070 0.886516120 C5 C 0.072620990 0.456653520 0.842008890 C6 C 0.120682340 0.386383910 0.792399320 C7 C 0.170698170 0.369737320 0.790150150 C8 C 0.195747960 0.483558220 0.895865140 C9 C 0.138569820 0.528155630 0.920761920 C10 C 0.108237860 0.595503720 0.972179880 C11 C 0.133354580 0.621428250 1.001037560 C12 C 0.190882460 0.576844280 0.976239970 C13 C 0.221031930 0.506301720 0.921996300 C14 C 0.229404990 0.304071840 0.851774200 C15 C 0.292974640 0.272698100 0.799453630 C16 C 0.310825460 0.179522770 0.801495860 C17 C 0.266375910 0.113597760 0.855514820 C18 C 0.202313740 0.144663640 0.908353800 C19 C 0.185868470 0.243562390 0.903875880 C20 C 0.286283860 0.437159600 0.773004630 C21 C 0.327803190 0.354190920 0.751218870 C22 C 0.388688040 0.361702980 0.693661390 C23 C 0.410924990 0.451804170 0.655313890 C24 C 0.369408570 0.535620250 0.676930200 C25 C 0.305696990 0.523932770 0.737926870 C26 C 0.391418720 0.622540380 0.639415320 C27 C 0.454654270 0.635555490 0.578589130 C28 C 0.472066370 0.463495250 0.596679330 C29 C 0.159635780 0.080238070 0.960447730 C30 C 0.175130000 -0.018444510 0.965753910 C31 C 0.281880530 0.018516270 0.860107520 C32 C 0.117420200 0.338256940 0.749540110 C33 C 0.068015180 0.353854440 0.751028520 C34 C 0.024701760 0.472316620 0.843917850 C35 C 0.214809970 0.602477370 1.004539580 C36 C 0.185470960 0.672514000 1.058544020 C37 C 0.104615020 0.689125070 1.053154030 H1 H 0.038948090 0.558775000 0.922996500 H2 H 0.206958430 0.317589340 0.753473220 H3 H 0.065222220 0.630061690 0.991788160 H4 H 0.263977960 0.472292940 0.902854770 H5 H 0.358284840 0.154157310 0.762817320 H6 H 0.138303110 0.268015700 0.942827990 H7 H 0.420816810 0.300468350 0.676214220 H8 H 0.274064520 0.585662780 0.754825880 H9 H 0.328495410 -0.010767160 0.822988900 H10 H 0.111841380 0.102628050 1.000028960 H11 H 0.360906490 0.685363640 0.655058460 H12 H 0.506172740 0.404944470 0.576874040 H13 H 0.536572620 0.557003060 0.518708470 H14 H 0.250872920 -0.111443140 0.914455490 H15 H 0.107926280 0.761779590 1.117508140 H16 H 0.061622220 0.725899620 1.074720360 H17 H 0.257596070 0.569728790 0.986456110 H18 H -0.012126170 0.436077860 0.803190870 H19 H -0.013035940 0.523348280 0.879243130 H20 H 0.152949810 0.285820300 0.712434010 N1 N 0.239108750 -0.041920610 0.911495140 N2 N 0.491713510 0.549095850 0.561601560 N3 N 0.023145900 0.424150100 0.801439010 N4 N 0.129294380 0.712130310 1.079339460 O1 O 0.479154120 0.708307310 0.541589740 O2 O 0.141625300 -0.081404550 1.009094800 O3 O 0.060327920 0.315887310 0.715952490 O4 O 0.202156230 0.700673430 1.087279540 #END data_SH1_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 11.2721 _cell_length_b 13.4587 _cell_length_c 24.9112 _cell_angle_alpha 90.0 _cell_angle_beta 112.9099 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079317160 0.130508070 0.695069240 C2 C -0.068396660 0.130436510 0.669289290 C3 C -0.116994870 0.064257920 0.619798680 C4 C -0.246729570 0.052963980 0.590188160 C5 C -0.333660520 0.106838850 0.608424480 C6 C -0.285450080 0.173576340 0.658197440 C7 C -0.147952250 0.182842970 0.687912340 C8 C 0.109869940 0.057310400 0.655015430 C9 C -0.007836660 0.019475230 0.611060590 C10 C -0.002699170 -0.047152230 0.570655600 C11 C 0.119383920 -0.079032550 0.572167560 C12 C 0.238255290 -0.041271060 0.616278830 C13 C 0.227605400 0.028790300 0.657843020 C14 C 0.137544090 0.233947380 0.696477010 C15 C 0.220776450 0.260069450 0.755424070 C16 C 0.282787400 0.349582210 0.766591880 C17 C 0.264842970 0.416900200 0.719763370 C18 C 0.181225150 0.391112100 0.660322840 C19 C 0.118104230 0.295926690 0.650870520 C20 C 0.138226560 0.100339100 0.759501850 C21 C 0.221190810 0.178258030 0.794016790 C22 C 0.283712300 0.166689840 0.852870170 C23 C 0.266541490 0.077372480 0.879940280 C24 C 0.183194730 -0.001372200 0.845481650 C25 C 0.119537900 0.014459820 0.783648250 C26 C 0.167221660 -0.087574520 0.872134320 C27 C 0.229746220 -0.104666140 0.933597980 C28 C 0.327404660 0.061716750 0.939311400 C29 C 0.164520390 0.456845530 0.615286960 C30 C 0.226503210 0.551887150 0.623843230 C31 C 0.325207190 0.508432520 0.728555070 C32 C -0.370473950 0.225410680 0.675492340 C33 C -0.507588830 0.217157970 0.646468390 C34 C -0.465829110 0.098264760 0.580065260 C35 C 0.355986470 -0.072638460 0.617357500 C36 C 0.368506130 -0.142298280 0.576365570 C37 C 0.130261210 -0.146301520 0.532364280 H1 H -0.285678910 0.003724040 0.552877830 H2 H -0.110251410 0.232269830 0.725127720 H3 H -0.089697930 -0.076688800 0.537195180 H4 H 0.315233120 0.057753100 0.691054830 H5 H 0.345810970 0.370976770 0.810477330 H6 H 0.055374370 0.275428470 0.606827340 H7 H 0.346552760 0.224093830 0.879768210 H8 H 0.057021540 -0.043461950 0.757254650 H9 H 0.389119760 0.533701980 0.771378610 H10 H 0.102504100 0.438372320 0.570888680 H11 H 0.105404370 -0.146638800 0.846887680 H12 H 0.391149770 0.116368810 0.968278760 H13 H 0.354425040 -0.033868150 1.007134680 H14 H 0.351163850 0.637185310 0.690524400 H15 H 0.253442680 -0.224283730 0.505485820 H16 H 0.046791320 -0.178205130 0.498041640 H17 H 0.445032610 -0.044991040 0.650004240 H18 H -0.642027120 0.143116930 0.577139790 H19 H -0.510100820 0.050278730 0.542606010 H20 H -0.335598480 0.275268650 0.712480340 N1 N 0.306571110 0.570287360 0.683684470 N2 N 0.309474580 -0.023035240 0.963614560 N3 N -0.545354390 0.149852630 0.598169360 N4 N 0.246379890 -0.174995920 0.534819940 O1 O 0.222955360 -0.177241220 0.961734240 O2 O 0.219037590 0.615553830 0.587702140 O3 O -0.591365830 0.258916570 0.657742340 O4 O 0.466523590 -0.175131770 0.573092480 #END data_SH1_01621 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.9645 _cell_length_b 11.0661 _cell_length_c 32.106 _cell_angle_alpha 90.0 _cell_angle_beta 145.7492 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749457340 0.768495790 0.993889930 C2 C 0.856870210 0.698201210 1.066823590 C3 C 0.923780150 0.774827970 1.128350880 C4 C 1.023487680 0.730035960 1.198782960 C5 C 1.060990750 0.607393000 1.211125010 C6 C 0.994091210 0.529732440 1.149469900 C7 C 0.889696110 0.581265970 1.076351930 C8 C 0.762182290 0.893435130 1.020341760 C9 C 0.865794730 0.894373820 1.099888290 C10 C 0.893854010 0.997285550 1.135152000 C11 C 0.820315480 1.103536100 1.092991270 C12 C 0.715892650 1.103265150 1.012912260 C13 C 0.690214230 0.992564560 0.978426070 C14 C 0.758119540 0.771875470 0.950450860 C15 C 0.646233540 0.721123460 0.877503640 C16 C 0.634364980 0.715274170 0.829393720 C17 C 0.732956150 0.759528190 0.851626090 C18 C 0.845835300 0.810736860 0.924956390 C19 C 0.853745180 0.814811220 0.973557480 C20 C 0.620660640 0.710439440 0.937948900 C21 C 0.562064430 0.683499880 0.869849050 C22 C 0.446198630 0.631158980 0.812280450 C23 C 0.383637110 0.603346730 0.819859450 C24 C 0.442031040 0.630202410 0.888233310 C25 C 0.564160110 0.685372510 0.947218050 C26 C 0.380634350 0.602882750 0.894997530 C27 C 0.259091580 0.547973490 0.836918950 C28 C 0.266326340 0.550345090 0.763411760 C29 C 0.940756920 0.853349000 0.945931370 C30 C 0.934581330 0.850048380 0.898340870 C31 C 0.725922870 0.755883770 0.805199830 C32 C 1.031193830 0.411091140 1.162033820 C33 C 1.134832590 0.358218990 1.234390170 C34 C 1.161184240 0.557359000 1.281221530 C35 C 0.645263300 1.206655500 0.972603880 C36 C 0.669394190 1.317646130 1.005941040 C37 C 0.844509320 1.210151980 1.125786880 H1 H 1.075301210 0.785721750 1.245939490 H2 H 0.838691690 0.524691170 1.029701400 H3 H 0.971183330 1.000346560 1.194836860 H4 H 0.612704980 0.990673020 0.918757860 H5 H 0.551285120 0.677571270 0.774298410 H6 H 0.937236830 0.852683500 1.028460810 H7 H 0.400167330 0.610016970 0.760555060 H8 H 0.609143790 0.706060840 0.998613100 H9 H 0.645332040 0.719298300 0.749651880 H10 H 1.025152830 0.891641210 1.000380840 H11 H 0.423267530 0.622496050 0.945649470 H12 H 0.215967890 0.527249430 0.710617540 H13 H 0.123752310 0.486323290 0.730441880 H14 H 0.814154400 0.795138110 0.793208330 H15 H 0.792178300 1.386448690 1.109241450 H16 H 0.920416390 1.218481710 1.185079090 H17 H 0.567346280 1.207417660 0.912980060 H18 H 1.267906850 0.405804240 1.342743190 H19 H 1.216266930 0.608615370 1.330292470 H20 H 0.982040820 0.352523960 1.116534390 N1 N 0.820096620 0.798174640 0.827574160 N2 N 0.209665000 0.525157690 0.772074000 N3 N 1.194401860 0.441702870 1.291209450 N4 N 0.773775220 1.308741480 1.084757170 O1 O 0.196312090 0.519950220 0.836590000 O2 O 1.011973950 0.884707340 0.910758290 O3 O 1.175826630 0.255351110 1.252050450 O4 O 0.613806580 1.413866330 0.976197650 #END data_SH1_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 9.9271 _cell_length_b 35.0539 _cell_length_c 13.7702 _cell_angle_alpha 90.0 _cell_angle_beta 103.8263 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.838804640 0.616424130 0.967907320 C2 C 0.792737390 0.657480450 0.938942680 C3 C 0.790558780 0.664356440 0.835124090 C4 C 0.752313300 0.699290010 0.793671270 C5 C 0.714651690 0.728857580 0.853457510 C6 C 0.716593500 0.722145250 0.958000320 C7 C 0.757643110 0.684849950 0.998088940 C8 C 0.862699290 0.600593150 0.869548090 C9 C 0.833389760 0.629521780 0.792629490 C10 C 0.848059680 0.621414500 0.698672520 C11 C 0.892391440 0.584280180 0.677092960 C12 C 0.922080280 0.555020400 0.754133320 C13 C 0.905033320 0.565004740 0.851898550 C14 C 0.967757220 0.614067950 1.055088160 C15 C 0.937768070 0.592206220 1.136357750 C16 C 1.038728190 0.586559560 1.221862650 C17 C 1.173625970 0.602354950 1.230315760 C18 C 1.204568780 0.624387430 1.148824220 C19 C 1.094614520 0.629516260 1.060350930 C20 C 0.731998280 0.593561470 1.008057140 C21 C 0.793403170 0.579650520 1.107560650 C22 C 0.715989180 0.558491090 1.157488460 C23 C 0.574458120 0.550252340 1.110815660 C24 C 0.511953750 0.564156690 1.010684610 C25 C 0.597937870 0.586316910 0.961278510 C26 C 0.374785750 0.556018730 0.966171770 C27 C 0.287601040 0.534018110 1.014159430 C28 C 0.491318730 0.528985460 1.157877580 C29 C 1.335560410 0.639557780 1.157776760 C30 C 1.446282860 0.634759850 1.245224410 C31 C 1.279687240 0.597527260 1.315092690 C32 C 0.679942920 0.750978530 1.015242270 C33 C 0.638821540 0.788269210 0.976669370 C34 C 0.675132530 0.764740910 0.815395180 C35 C 0.964941250 0.519146960 0.732441320 C36 C 0.982497050 0.508683210 0.635611350 C37 C 0.908978990 0.574513000 0.583342570 H1 H 0.749823570 0.705181710 0.715879350 H2 H 0.759694600 0.679323740 1.075909930 H3 H 0.826701780 0.642638450 0.639581990 H4 H 0.926704530 0.543548570 0.910291750 H5 H 1.018852700 0.570250880 1.283980950 H6 H 1.115781290 0.645869450 0.998815910 H7 H 0.759657050 0.547709060 1.232281090 H8 H 0.553089300 0.596920410 0.886567140 H9 H 1.265839570 0.581531800 1.379349890 H10 H 1.359673450 0.655998040 1.097562040 H11 H 0.327260820 0.566231010 0.891672710 H12 H 0.529300190 0.517504210 1.232481150 H13 H 0.298345620 0.506078640 1.147221060 H14 H 1.482676820 0.609031570 1.383376200 H15 H 0.962703720 0.532452080 0.496266150 H16 H 0.889203810 0.594519110 0.521558300 H17 H 0.987307220 0.497164470 0.789240020 H18 H 0.611421750 0.818220440 0.844863410 H19 H 0.670734520 0.772237850 0.738351530 H20 H 0.681032680 0.746281080 1.093123280 N1 N 1.405608840 0.612707650 1.320996750 N2 N 0.358486780 0.521675060 1.112191060 N3 N 0.640238500 0.792020720 0.873364150 N4 N 0.950810810 0.539355750 0.565146190 O1 O 0.166031160 0.525100450 0.982444530 O2 O 1.565150540 0.646747650 1.261457940 O3 O 0.604522690 0.815745470 1.019801780 O4 O 1.019510610 0.478143500 0.607969650 #END data_SH1_01623 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.1331 _cell_length_b 8.9384 _cell_length_c 59.4311 _cell_angle_alpha 90.0 _cell_angle_beta 123.3367 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751423310 0.820452850 0.148494970 C2 C 0.655615600 0.943764980 0.145161710 C3 C 0.584324160 0.897699040 0.157042200 C4 C 0.493415170 0.991281730 0.156317070 C5 C 0.469419900 1.134432900 0.143777340 C6 C 0.540801810 1.181561410 0.131778790 C7 C 0.635539490 1.078854710 0.133078440 C8 C 0.727222860 0.699064520 0.163545720 C9 C 0.628177710 0.747865050 0.168300940 C10 C 0.591456850 0.656321660 0.181487370 C11 C 0.651446520 0.512586790 0.190508050 C12 C 0.751201090 0.462715100 0.185793590 C13 C 0.786397180 0.563343250 0.171807670 C14 C 0.727448330 0.766300530 0.121661650 C15 C 0.845162270 0.785639830 0.121472270 C16 C 0.845427820 0.744400450 0.099370160 C17 C 0.728970520 0.682251640 0.076539590 C18 C 0.610130350 0.662446340 0.076586390 C19 C 0.614961690 0.707681370 0.100361530 C20 C 0.895408530 0.872723250 0.163611130 C21 C 0.948008890 0.850811290 0.147159000 C22 C 1.075349540 0.890100820 0.156794080 C23 C 1.155810380 0.952769910 0.183144030 C24 C 1.103545280 0.975148360 0.199817960 C25 C 0.968805070 0.931893940 0.188735330 C26 C 1.182306480 1.035948600 0.225308070 C27 C 1.316589990 1.079676460 0.236677770 C28 C 1.285299770 0.994555260 0.193903800 C29 C 0.497876040 0.602137860 0.054370870 C30 C 0.491185300 0.556487690 0.030532460 C31 C 0.723700380 0.638568200 0.053643460 C32 C 0.516801300 1.320430110 0.119681600 C33 C 0.422914140 1.424136440 0.118191270 C34 C 0.378549970 1.233590230 0.142462380 C35 C 0.808689570 0.323301190 0.194615790 C36 C 0.774942980 0.221632150 0.208565060 C37 C 0.618060080 0.415406820 0.203950310 H1 H 0.438560650 0.959335610 0.165093390 H2 H 0.689708400 1.112101610 0.124237890 H3 H 0.517309000 0.690335610 0.185310580 H4 H 0.860603590 0.528047600 0.168110990 H5 H 0.932554880 0.757772340 0.098721080 H6 H 0.527263670 0.693758660 0.100758940 H7 H 1.117206950 0.874786760 0.144838880 H8 H 0.928154230 0.947746920 0.200882430 H9 H 0.807578790 0.649270010 0.051863940 H10 H 0.408907810 0.586914560 0.054200010 H11 H 1.144369980 1.053075220 0.237882170 H12 H 1.332241690 0.981881110 0.182899280 H13 H 1.453464440 1.083569590 0.226470580 H14 H 0.609824590 0.548735280 0.015771120 H15 H 0.651040570 0.210372770 0.222038960 H16 H 0.544760500 0.443353910 0.208316770 H17 H 0.883030210 0.285104120 0.191209620 H18 H 0.291230290 1.439471480 0.129667970 H19 H 0.321000540 1.207734830 0.150872230 H20 H 0.569393590 1.356597430 0.110692200 N1 N 0.612804600 0.580416750 0.032458590 N2 N 1.358719190 1.053264030 0.218751320 N3 N 0.357972860 1.367550110 0.130538560 N4 N 0.676111720 0.280842460 0.212211740 O1 O 1.394932390 1.134082220 0.258778740 O2 O 0.398246920 0.502328440 0.009856070 O3 O 0.393677800 1.548783200 0.108099640 O4 O 0.818755310 0.096751810 0.217227220 #END data_SH1_01624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.6747 _cell_length_b 14.303 _cell_length_c 92.8087 _cell_angle_alpha 90.0 _cell_angle_beta 166.9122 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.451325190 1.429553770 0.579866270 C2 C 0.506476880 1.527010250 0.600189010 C3 C 0.618752870 1.519398050 0.643238660 C4 C 0.683163790 1.598253480 0.667260550 C5 C 0.638884020 1.687935810 0.649582640 C6 C 0.525961840 1.696140960 0.606279350 C7 C 0.461553770 1.610950090 0.582306690 C8 C 0.544087540 1.365486690 0.615905220 C9 C 0.641797930 1.420491860 0.652865680 C10 C 0.734688760 1.377142790 0.688783510 C11 C 0.734558560 1.277443560 0.689543690 C12 C 0.636517820 1.221624950 0.652463710 C13 C 0.540783310 1.270667180 0.615414390 C14 C 0.185440930 1.414792600 0.507596220 C15 C 0.154868930 1.390397990 0.484684830 C16 C -0.068999320 1.374124840 0.421355510 C17 C -0.271840420 1.381356710 0.378119720 C18 C -0.242443130 1.405872560 0.400836000 C19 C -0.002866640 1.422333020 0.467988110 C20 C 0.569316690 1.410947950 0.595778460 C21 C 0.389928500 1.388047100 0.538681490 C22 C 0.456489620 1.368871910 0.542067520 C23 C 0.703715750 1.371622540 0.602217240 C24 C 0.885266610 1.394614920 0.659885250 C25 C 0.805838500 1.414239880 0.653759110 C26 C 1.124209590 1.397096690 0.717897950 C27 C 1.206661840 1.377783990 0.724933850 C28 C 0.781158480 1.352849460 0.608417860 C29 C -0.440084740 1.412683280 0.358561460 C30 C -0.679842880 1.396567310 0.291582690 C31 C -0.502416830 1.365622390 0.313566290 C32 C 0.483863080 1.783336120 0.589460300 C33 C 0.546680050 1.868880050 0.612822600 C34 C 0.700317800 1.770023320 0.672442630 C35 C 0.637288970 1.125109510 0.653540250 C36 C 0.731752150 1.075072660 0.690111870 C37 C 0.826222180 1.229920820 0.725025910 H1 H 0.767740930 1.594430710 0.699674540 H2 H 0.377184920 1.615712550 0.549962100 H3 H 0.809147120 1.416856090 0.716965810 H4 H 0.466903580 1.230193310 0.587460830 H5 H -0.096776700 1.355700090 0.402941120 H6 H 0.022508030 1.440698890 0.485791650 H7 H 0.325249780 1.351482040 0.499886450 H8 H 0.938718050 1.431510170 0.696258560 H9 H -0.540857100 1.347029220 0.292531520 H10 H -0.420166930 1.430879230 0.374977320 H11 H 1.260762050 1.414133100 0.761105860 H12 H 0.658313580 1.335116970 0.567993500 H13 H 1.070013700 1.342123440 0.669705010 H14 H -0.858206690 1.361273750 0.226773400 H15 H 0.891275510 1.101845700 0.750975720 H16 H 0.902720480 1.265880140 0.754023740 H17 H 0.564756540 1.082912200 0.626115290 H18 H 0.702122850 1.913207200 0.671980330 H19 H 0.785095690 1.770466210 0.704898320 H20 H 0.399930610 1.790220780 0.557266460 N1 N -0.689950770 1.372912020 0.273984750 N2 N 1.014895980 1.355961760 0.665606070 N3 N 0.656525780 1.853443360 0.655004400 N4 N 0.823792200 1.136073330 0.724854690 O1 O 1.411391350 1.377868450 0.773323420 O2 O -0.866581970 1.400550880 0.250047580 O3 O 0.518463420 1.949213440 0.601371440 O4 O 0.741945180 0.990685750 0.694700420 #END data_SH1_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 23.6442 _cell_length_b 23.11 _cell_length_c 13.7096 _cell_angle_alpha 90.0 _cell_angle_beta 110.8694 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229396420 1.095732850 0.560465130 C2 C 0.257218740 1.095692430 0.680052770 C3 C 0.256081530 1.038017780 0.719993030 C4 C 0.278765220 1.028188890 0.825126490 C5 C 0.303514190 1.075149840 0.895020430 C6 C 0.304814190 1.133314010 0.855388840 C7 C 0.280359290 1.141380450 0.743988180 C8 C 0.212251200 1.031927000 0.536389220 C9 C 0.228550160 0.998971300 0.632023050 C10 C 0.217219170 0.940898560 0.628463580 C11 C 0.189259530 0.913096090 0.529913600 C12 C 0.172728980 0.945986840 0.433337520 C13 C 0.185625480 1.007047340 0.441329420 C14 C 0.175434180 1.137042880 0.517128020 C15 C 0.186724910 1.178737980 0.447673380 C16 C 0.144263730 1.219796650 0.400245930 C17 C 0.088839090 1.221205420 0.419718250 C18 C 0.077159380 1.179376920 0.489523110 C19 C 0.123346700 1.137010890 0.537547740 C20 C 0.272694680 1.118276920 0.508309840 C21 C 0.246281850 1.167248350 0.442276550 C22 C 0.277408230 1.194113260 0.388182070 C23 C 0.336024850 1.173532680 0.397336810 C24 C 0.362896090 1.124267150 0.463645960 C25 C 0.328247460 1.097481980 0.518973710 C26 C 0.419698010 1.104687360 0.471969140 C27 C 0.454857350 1.130782640 0.417529870 C28 C 0.369536700 1.199074370 0.344404640 C29 C 0.023329690 1.181119730 0.507839820 C30 C -0.023159110 1.222952590 0.460777410 C31 C 0.044293020 1.261784890 0.373822880 C32 C 0.328879290 1.178490270 0.923757790 C33 C 0.353416280 1.171304650 1.034839570 C34 C 0.327070930 1.067684830 1.002100540 C35 C 0.145674810 0.918636740 0.338305740 C36 C 0.132486510 0.857924320 0.328796630 C37 C 0.176746710 0.854462930 0.521713100 H1 H 0.278444050 0.985276070 0.857102710 H2 H 0.280950230 1.184460870 0.713020600 H3 H 0.229022870 0.915171500 0.699162050 H4 H 0.173611980 1.032272540 0.370127090 H5 H 0.151644910 1.251602420 0.347754050 H6 H 0.115429640 1.105473830 0.589843440 H7 H 0.258574930 1.230975780 0.338066230 H8 H 0.347562680 1.060683530 0.568781860 H9 H 0.049174920 1.294542090 0.320811500 H10 H 0.014186500 1.150184730 0.559652320 H11 H 0.440109390 1.068054980 0.521108980 H12 H 0.353038410 1.235963210 0.293346150 H13 H 0.448805780 1.197786350 0.315439180 H14 H -0.039797210 1.291975940 0.359600140 H15 H 0.141405730 0.786475010 0.422689220 H16 H 0.187509360 0.826665670 0.589576590 H17 H 0.133192010 0.942717370 0.265966720 H18 H 0.367223780 1.106784020 1.144346090 H19 H 0.327948580 1.025866440 1.038374320 H20 H 0.330067740 1.221945280 0.895073860 N1 N -0.007419520 1.262095460 0.393549280 N2 N 0.424575180 1.178809930 0.354488040 N3 N 0.350064810 1.112648110 1.066019850 N4 N 0.150412950 0.829443530 0.427962640 O1 O 0.505104580 1.117338540 0.418852960 O2 O -0.072104740 1.228634990 0.471076280 O3 O 0.375685300 1.207703740 1.102289290 O4 O 0.108912160 0.829293750 0.249738530 #END data_SH1_01626 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 16.6211 _cell_length_b 13.2655 _cell_length_c 19.7713 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750011040 0.749972700 0.467028300 C2 C 0.771122660 0.842852600 0.509678330 C3 C 0.850943850 0.878258150 0.493150240 C4 C 0.881866650 0.960651860 0.525421950 C5 C 0.834917160 1.011351740 0.575430990 C6 C 0.754530710 0.976151330 0.592328760 C7 C 0.724723920 0.889030870 0.556875960 C8 C 0.826297330 0.736125120 0.424386800 C9 C 0.884727210 0.812909660 0.440920240 C10 C 0.957389150 0.814563090 0.408657130 C11 C 0.975118910 0.740142700 0.358652570 C12 C 0.916605500 0.662630660 0.341748670 C13 C 0.840958270 0.664185480 0.377192340 C14 C 0.728874310 0.657111030 0.509685250 C15 C 0.649042050 0.621738650 0.493165040 C16 C 0.618099630 0.539365020 0.525447780 C17 C 0.665047810 0.488643020 0.575447930 C18 C 0.745445900 0.523810230 0.592335480 C19 C 0.775266890 0.610921670 0.556881890 C20 C 0.673737940 0.763824370 0.424368800 C21 C 0.615278820 0.687085060 0.440924560 C22 C 0.542616590 0.685452310 0.408662210 C23 C 0.524907040 0.759862890 0.358646880 C24 C 0.583449330 0.837327280 0.341718270 C25 C 0.659104700 0.835737140 0.377149490 C26 C 0.565686110 0.909048300 0.293206410 C27 C 0.490735340 0.911849050 0.257422830 C28 C 0.452348270 0.761803890 0.324439110 C29 C 0.790412250 0.474134320 0.640834550 C30 C 0.761756310 0.387342380 0.676648330 C31 C 0.636751460 0.404924830 0.609675910 C32 C 0.709569650 1.025795810 0.640845540 C33 C 0.738210930 1.112598350 0.676656750 C34 C 0.863205170 1.095069320 0.609664130 C35 C 0.934380210 0.590913610 0.293237450 C36 C 1.009322200 0.588152160 0.257439350 C37 C 1.047671130 0.738233820 0.324434670 H1 H 0.941655880 0.988748830 0.513930620 H2 H 0.664897230 0.861709660 0.568813330 H3 H 1.002304830 0.871432080 0.420150790 H4 H 0.796588550 0.606961380 0.365252310 H5 H 0.558300540 0.511293400 0.513965740 H6 H 0.835097670 0.638232210 0.568815880 H7 H 0.497679410 0.628618360 0.420174210 H8 H 0.703499100 0.892918920 0.365181170 H9 H 0.577578880 0.373592790 0.600308040 H10 H 0.850317860 0.499688990 0.653776360 H11 H 0.608834200 0.967032220 0.280230000 H12 H 0.405293810 0.707019510 0.333837590 H13 H 0.383992090 0.833565270 0.252827860 H14 H 0.661024060 0.297425170 0.681300450 H15 H 1.116034680 0.666498770 0.252816710 H16 H 1.094705350 0.793051010 0.333816750 H17 H 0.891253110 0.532896220 0.280279400 H18 H 0.838927840 1.202546080 0.681302170 H19 H 0.922369460 1.126421550 0.600289810 H20 H 0.649673670 1.000217880 0.653798850 N1 N 0.682232770 0.358688830 0.656474740 N2 N 0.437300750 0.832706720 0.277629590 N3 N 0.817727140 1.141277290 0.656477540 N4 N 1.062729580 0.667335390 0.277624020 O1 O 0.468536400 0.971077410 0.213927780 O2 O 0.795796840 0.337731410 0.720147480 O3 O 0.704160970 1.162202330 0.720157550 O4 O 1.031530480 0.528931940 0.213948650 #END data_SH1_01627 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9659 _cell_length_b 23.7543 _cell_length_c 23.233 _cell_angle_alpha 90.0 _cell_angle_beta 146.741 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.978490040 0.036305020 0.768251400 C2 C 0.813225890 0.074698390 0.707204960 C3 C 0.647063580 0.041517350 0.641070190 C4 C 0.482922610 0.067456330 0.579626010 C5 C 0.476741800 0.127380170 0.581207830 C6 C 0.643422450 0.161051210 0.647577030 C7 C 0.812834990 0.131693020 0.710829280 C8 C 0.888952190 -0.022337370 0.729911430 C9 C 0.693435980 -0.017901070 0.654979160 C10 C 0.586594990 -0.065376810 0.610724140 C11 C 0.669220320 -0.119223960 0.638951820 C12 C 0.865912440 -0.124014920 0.714312460 C13 C 0.972373930 -0.072731930 0.758667120 C14 C 1.062640770 0.049574020 0.748273570 C15 C 1.260228820 0.062757920 0.845819490 C16 C 1.362984090 0.075915140 0.845950780 C17 C 1.274059260 0.076536700 0.749351030 C18 C 1.075250790 0.063308780 0.650869830 C19 C 0.973265880 0.049729640 0.654971200 C20 C 1.149137440 0.043298310 0.887622510 C21 C 1.313192590 0.058917140 0.931147430 C22 C 1.481391550 0.067331140 1.036708830 C23 C 1.493875970 0.060611890 1.103489360 C24 C 1.329354840 0.044897280 1.060242680 C25 C 1.155494570 0.036513910 0.948540700 C26 C 1.342976140 0.038506970 1.125614020 C27 C 1.514742440 0.046673520 1.236940420 C28 C 1.660454330 0.068607960 1.210840360 C29 C 0.990504140 0.064027970 0.557754000 C30 C 1.089672660 0.077442770 0.552113310 C31 C 1.371244230 0.089539540 0.744887430 C32 C 0.635906880 0.219060460 0.648511970 C33 C 0.468626640 0.249018600 0.586116820 C34 C 0.314453050 0.155829740 0.520634940 C35 C 0.944554000 -0.176370130 0.741111210 C36 C 0.840856280 -0.227863080 0.697804320 C37 C 0.567710990 -0.168638110 0.596619410 H1 H 0.356168910 0.043493650 0.529265100 H2 H 0.938523080 0.156114030 0.760815460 H3 H 0.439433290 -0.063185430 0.554249080 H4 H 1.119263870 -0.075485820 0.814998520 H5 H 1.511585200 0.085978260 0.918149290 H6 H 0.824873520 0.039757380 0.582300410 H7 H 1.606678420 0.079084600 1.071348800 H8 H 1.031338740 0.024773560 0.914898650 H9 H 1.519651600 0.099908480 0.814387430 H10 H 0.842623380 0.054243560 0.484024970 H11 H 1.221376540 0.026821500 1.094225780 H12 H 1.789835260 0.080365730 1.249699300 H13 H 1.790713810 0.067954730 1.350331550 H14 H 1.356265090 0.099375480 0.650363980 H15 H 0.573652700 -0.254698960 0.593203460 H16 H 0.420473880 -0.169010090 0.539938340 H17 H 1.090813790 -0.180402170 0.797117780 H18 H 0.193191150 0.232727830 0.479048760 H19 H 0.183870170 0.134121210 0.468950760 H20 H 0.759159620 0.244513920 0.697627750 N1 N 1.283996260 0.089798920 0.652902100 N2 N 1.668123290 0.062006960 1.271782860 N3 N 0.312676920 0.212239650 0.523675220 N4 N 0.649068700 -0.218722050 0.624614490 O1 O 1.543351520 0.042251680 1.301951860 O2 O 1.030074030 0.079406550 0.475015710 O3 O 0.445495300 0.299730410 0.580565150 O4 O 0.894962840 -0.276107940 0.715428760 #END data_SH1_01628 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6571 _cell_length_b 36.7964 _cell_length_c 13.2453 _cell_angle_alpha 90.0 _cell_angle_beta 75.956 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107349090 0.623027110 0.819107970 C2 C 0.210583500 0.619304500 0.707778490 C3 C 0.199897120 0.582823710 0.669697380 C4 C 0.282991630 0.573564930 0.571674520 C5 C 0.380149860 0.600099230 0.507347110 C6 C 0.391481530 0.636870320 0.545146750 C7 C 0.301583060 0.645247530 0.648972130 C8 C 0.036584270 0.584778530 0.840527610 C9 C 0.093343470 0.561682920 0.750981250 C10 C 0.044780120 0.526304290 0.753388650 C11 C -0.062102490 0.512362030 0.844697080 C12 C -0.119725090 0.535446930 0.935120040 C13 C -0.064981690 0.572512570 0.928637540 C14 C 0.201536430 0.635134610 0.897495400 C15 C 0.135731940 0.668376900 0.948300800 C16 C 0.202032200 0.683981150 1.021389180 C17 C 0.336331810 0.667263670 1.047137180 C18 C 0.403196990 0.633803150 0.996328770 C19 C 0.328997690 0.618459560 0.919879200 C20 C -0.019298970 0.652897050 0.830607220 C21 C 0.000510250 0.679254270 0.907340200 C22 C -0.100262570 0.708299730 0.929817800 C23 C -0.224854740 0.712415250 0.877122490 C24 C -0.245520930 0.685995920 0.799802260 C25 C -0.136229970 0.655882960 0.778962700 C26 C -0.366563850 0.690240620 0.749209290 C27 C -0.476456710 0.720025380 0.768898710 C28 C -0.330211000 0.741279950 0.896782700 C29 C 0.533274450 0.617834000 1.021844270 C30 C 0.608716180 0.632701060 1.097702190 C31 C 0.408131200 0.681863770 1.120506850 C32 C 0.485936950 0.662359370 0.482215720 C33 C 0.576255830 0.654529440 0.378703110 C34 C 0.466791410 0.592222730 0.407554380 C35 C -0.223224860 0.521673740 1.023156730 C36 C -0.279002450 0.484867250 1.031058330 C37 C -0.115111540 0.476784310 0.851416610 H1 H 0.276992060 0.546351360 0.541238040 H2 H 0.308575700 0.672533660 0.678468790 H3 H 0.085669140 0.508397290 0.687168230 H4 H -0.106695480 0.590127960 0.995320480 H5 H 0.154858600 0.708944500 1.060668830 H6 H 0.377253850 0.593514560 0.881178800 H7 H -0.087917040 0.728475000 0.987126070 H8 H -0.149838470 0.635909180 0.721547150 H9 H 0.366184040 0.706705510 1.162142550 H10 H 0.583948090 0.592927180 0.984493550 H11 H -0.382980740 0.670733420 0.691528710 H12 H -0.323587040 0.762219280 0.953111970 H13 H -0.522930250 0.765704370 0.860914320 H14 H 0.586192920 0.676438270 1.197030350 H15 H -0.253874980 0.438298140 0.942541570 H16 H -0.078278860 0.457697910 0.787808110 H17 H -0.266821070 0.538625450 1.090878380 H18 H 0.620290480 0.611712140 0.275757690 H19 H 0.465358670 0.565545310 0.373133650 H20 H 0.495198220 0.689803320 0.509593500 N1 N 0.534345230 0.665553240 1.143195950 N2 N -0.446309300 0.744474030 0.846032900 N3 N 0.557232260 0.617720020 0.348760320 N4 N -0.215680570 0.464396010 0.938296290 O1 O -0.587072410 0.726534450 0.729313870 O2 O 0.723286340 0.621089600 1.126346030 O3 O 0.663032030 0.674684610 0.316487060 O4 O -0.369700330 0.469815950 1.104208770 #END data_SH1_01629 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 26.8111 _cell_length_b 73.041 _cell_length_c 10.3087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435970740 0.326431850 0.235686700 C2 C 0.408733440 0.334797130 0.352321190 C3 C 0.397915210 0.353882440 0.328529600 C4 C 0.373681090 0.364004180 0.420412770 C5 C 0.359172720 0.355619730 0.539714740 C6 C 0.369933390 0.336417360 0.564338660 C7 C 0.395537560 0.326355010 0.464419110 C8 C 0.439550390 0.342777760 0.142765420 C9 C 0.416782420 0.358768980 0.200208310 C10 C 0.415858420 0.374927910 0.133541230 C11 C 0.437470840 0.375898530 0.007132750 C12 C 0.460451920 0.359859920 -0.051299780 C13 C 0.460460570 0.343167260 0.022947120 C14 C 0.486875260 0.318220880 0.270639130 C15 C 0.488504170 0.299072720 0.235727150 C16 C 0.530645110 0.289067850 0.258557570 C17 C 0.572922520 0.297637800 0.316943240 C18 C 0.571555860 0.316904510 0.352332380 C19 C 0.526276130 0.326837340 0.326258090 C20 C 0.408714060 0.309929820 0.177043910 C21 C 0.440642710 0.293995610 0.178419840 C22 C 0.423647250 0.277717000 0.130446850 C23 C 0.374279400 0.276563850 0.079130960 C24 C 0.341932350 0.292543900 0.077422840 C25 C 0.361613090 0.309369260 0.129089780 C26 C 0.294180670 0.291277610 0.027517660 C27 C 0.273944660 0.274655060 -0.024302690 C28 C 0.355154850 0.260442810 0.029371950 C29 C 0.612708550 0.325071480 0.408820210 C30 C 0.658085720 0.315410700 0.435522840 C31 C 0.616525440 0.288172870 0.342227440 C32 C 0.355723840 0.328431400 0.680214540 C33 C 0.330220920 0.338222990 0.780783370 C34 C 0.334571650 0.365210530 0.636074230 C35 C 0.481272770 0.360947860 -0.173786500 C36 C 0.481621370 0.377436400 -0.249133850 C37 C 0.437587470 0.391891660 -0.064672010 H1 H 0.365117870 0.378362480 0.404914750 H2 H 0.403872400 0.312019220 0.481080610 H3 H 0.398985240 0.387134880 0.174521370 H4 H 0.477434910 0.331067120 -0.019069620 H5 H 0.532819120 0.274665470 0.233249430 H6 H 0.524572480 0.341218190 0.352005970 H7 H 0.446887740 0.265549530 0.130363040 H8 H 0.338024530 0.321428650 0.128602420 H9 H 0.620823070 0.273787650 0.319051220 H10 H 0.612080560 0.339402930 0.435520460 H11 H 0.269802340 0.303089030 0.025790900 H12 H 0.376634590 0.247879930 0.026794130 H13 H 0.294865580 0.247886450 -0.054510470 H14 H 0.687512540 0.289545910 0.415422910 H15 H 0.458110080 0.404183390 -0.235270170 H16 H 0.421303470 0.404486360 -0.028706320 H17 H 0.498470070 0.349091410 -0.218159190 H18 H 0.303359260 0.364102900 0.817419870 H19 H 0.325061760 0.379559710 0.625959700 H20 H 0.363551060 0.314149520 0.699512830 N1 N 0.655726770 0.296584190 0.397244480 N2 N 0.308570220 0.259751850 -0.018272540 N3 N 0.321366990 0.356973550 0.747375220 N4 N 0.458185540 0.392410520 -0.183372780 O1 O 0.232648590 0.271928810 -0.070566490 O2 O 0.696502480 0.321141670 0.484679240 O3 O 0.315954510 0.332652010 0.886207880 O4 O 0.498770530 0.380002710 -0.357425170 #END data_SH1_01630 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 27.3743 _cell_length_b 9.5063 _cell_length_c 27.7627 _cell_angle_alpha 90.0 _cell_angle_beta 34.6387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.044085810 0.846156310 0.806586570 C2 C -0.009513730 0.957962030 0.876219310 C3 C -0.094895010 0.905210940 0.955094980 C4 C -0.153480010 0.988203770 1.025756970 C5 C -0.129827960 1.126965490 1.021130980 C6 C -0.044010470 1.180768940 0.941963310 C7 C 0.015322330 1.089156650 0.869355590 C8 C -0.019804850 0.723942130 0.854121920 C9 C -0.101195040 0.761909560 0.941565680 C10 C -0.167561930 0.667843830 0.995511060 C11 C -0.155965410 0.532213430 0.964978910 C12 C -0.074229660 0.493263390 0.877049330 C13 C -0.006355180 0.596146910 0.822799910 C14 C 0.078954550 0.896160410 0.729548100 C15 C 0.171603170 0.886252890 0.653552570 C16 C 0.216013030 0.925709620 0.577290000 C17 C 0.170384540 0.976612690 0.573225770 C18 C 0.077137130 0.986865410 0.649449740 C19 C 0.033378420 0.943988620 0.728212320 C20 C 0.126712390 0.806587330 0.766462330 C21 C 0.200847370 0.831409030 0.676156720 C22 C 0.281392910 0.803107250 0.627821460 C23 C 0.291764120 0.749029830 0.667037570 C24 C 0.217447940 0.723780110 0.757891720 C25 C 0.133994840 0.755296160 0.805976350 C26 C 0.228208640 0.671400940 0.795238410 C27 C 0.310731040 0.639421010 0.748436260 C28 C 0.371748280 0.718555830 0.621203950 C29 C 0.033571920 1.036296210 0.644811250 C30 C 0.076001120 1.079457290 0.567022910 C31 C 0.212039610 1.017946190 0.497768050 C32 C -0.021768080 1.315318720 0.938169940 C33 C -0.079929210 1.408010470 1.009741780 C34 C -0.186523100 1.215476520 1.090643900 C35 C -0.063676040 0.361628410 0.848129340 C36 C -0.130464820 0.257870350 0.901159660 C37 C -0.220910150 0.432930830 1.016763920 H1 H -0.218019830 0.951067520 1.085758690 H2 H 0.079609630 1.127495880 0.809780270 H3 H -0.229326280 0.693779680 1.061471070 H4 H 0.055046330 0.568956470 0.757030370 H5 H 0.285606330 0.919291020 0.519290330 H6 H -0.036157600 0.950916370 0.785712990 H7 H 0.338113260 0.820828410 0.559873200 H8 H 0.077834330 0.737112910 0.873810060 H9 H 0.281345710 1.013819540 0.437953750 H10 H -0.035826020 1.044331690 0.701164950 H11 H 0.173324050 0.652233430 0.862807840 H12 H 0.430554250 0.734145320 0.553276160 H13 H 0.438439190 0.645780410 0.625696070 H14 H 0.198514430 1.095479530 0.440263370 H15 H -0.256131430 0.234070890 1.024717960 H16 H -0.283832070 0.452983580 1.083069410 H17 H -0.003103540 0.331585180 0.782802880 H18 H -0.204478370 1.409642110 1.135703530 H19 H -0.251706100 1.184070080 1.152091080 H20 H 0.041933890 1.356380340 0.879561880 N1 N 0.167478590 1.065420860 0.495808950 N2 N 0.379607240 0.667791100 0.659757680 N3 N -0.162535570 1.345529700 1.084467150 N4 N -0.208202320 0.306135720 0.986341600 O1 O 0.327942000 0.593136190 0.774383760 O2 O 0.044502940 1.124486280 0.555325870 O3 O -0.067543490 1.527983810 1.013881080 O4 O -0.128566630 0.139180310 0.882769320 #END data_SH1_01631 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.6718 _cell_length_b 22.6768 _cell_length_c 17.4992 _cell_angle_alpha 90.0 _cell_angle_beta 44.2357 _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 0.166241640 0.676721940 0.891405130 C2 C 0.104919380 0.653782320 0.913746580 C3 C 0.122448670 0.652868950 0.813625370 C4 C 0.074992850 0.633852530 0.814994190 C5 C 0.008178040 0.614956930 0.915714440 C6 C -0.009831690 0.615751380 1.016806890 C7 C 0.042002530 0.636170500 1.010975030 C8 C 0.220652720 0.688810010 0.767844510 C9 C 0.193317550 0.674313790 0.724283260 C10 C 0.233425090 0.681791770 0.615265230 C11 C 0.302309560 0.703950540 0.544918710 C12 C 0.330170790 0.718635710 0.588182130 C13 C 0.285818300 0.709963990 0.703605440 C14 C 0.148481700 0.731275720 0.959482610 C15 C 0.161575380 0.719916510 1.024596050 C16 C 0.149185480 0.762853150 1.091650590 C17 C 0.123304460 0.818840170 1.096904050 C18 C 0.110008140 0.830591760 1.031599750 C19 C 0.123903710 0.783890430 0.962283040 C20 C 0.190899470 0.633007910 0.924565180 C21 C 0.187546880 0.659742970 1.003218090 C22 C 0.207244370 0.628330400 1.043863470 C23 C 0.231076940 0.569096840 1.008205880 C24 C 0.234593090 0.541898270 0.929063560 C25 C 0.213260170 0.576868040 0.888733000 C26 C 0.257744710 0.484499650 0.895086630 C27 C 0.279183170 0.449013710 0.934303830 C28 C 0.251635490 0.535274430 1.046640410 C29 C 0.084947950 0.884967620 1.037290530 C30 C 0.070803610 0.931973410 1.105785580 C31 C 0.109859290 0.863881060 1.163311620 C32 C -0.074689220 0.597363370 1.113911320 C33 C -0.126941250 0.576905340 1.121326770 C34 C -0.041836530 0.595297850 0.921858490 C35 C 0.396953450 0.740061640 0.519339240 C36 C 0.441854390 0.748985400 0.404280950 C37 C 0.345167280 0.712384990 0.433985080 H1 H 0.086876660 0.632740240 0.740922360 H2 H 0.029491990 0.637064960 1.085548720 H3 H 0.214116770 0.671233690 0.580516860 H4 H 0.305715470 0.720679240 0.737322960 H5 H 0.158588150 0.755432500 1.141389140 H6 H 0.114290630 0.791853200 0.912999890 H7 H 0.205215490 0.647395620 1.103010890 H8 H 0.215539300 0.557315330 0.829656720 H9 H 0.118267500 0.858985530 1.214684480 H10 H 0.074882050 0.894168670 0.989019340 H11 H 0.260560820 0.463840630 0.836215700 H12 H 0.250706470 0.551981500 1.105703600 H13 H 0.288776050 0.455202530 1.040275950 H14 H 0.075822120 0.948855120 1.215507000 H15 H 0.440784260 0.739340120 0.288572590 H16 H 0.328676280 0.702619940 0.394842650 H17 H 0.418188820 0.751126680 0.550708200 H18 H -0.140588370 0.563452020 1.021472660 H19 H -0.032878650 0.593232180 0.850634240 H20 H -0.088618650 0.597777510 1.189611930 N1 N 0.085529040 0.916116890 1.166629270 N2 N 0.273826180 0.479656450 1.011681110 N3 N -0.104270310 0.577785700 1.017731510 N4 N 0.409756400 0.733291640 0.369730920 O1 O 0.300381360 0.398243170 0.910359810 O2 O 0.048759990 0.981421580 1.117426580 O3 O -0.185540030 0.559715530 1.201882740 O4 O 0.501285110 0.767502270 0.336043130 #END data_SH1_01632 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.9141 _cell_length_b 14.9424 _cell_length_c 13.428 _cell_angle_alpha 98.7147 _cell_angle_beta 107.588 _cell_angle_gamma 75.2763 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410400400 0.328347740 0.603661570 C2 C 0.344311430 0.259891100 0.602091550 C3 C 0.390706490 0.204692920 0.691107390 C4 C 0.344239580 0.139013410 0.704931780 C5 C 0.249835480 0.125339240 0.631046130 C6 C 0.202685540 0.180638110 0.541267590 C7 C 0.254704040 0.248922610 0.530269800 C8 C 0.499481300 0.306342670 0.703071290 C9 C 0.485718480 0.233140800 0.752944560 C10 C 0.556641970 0.202613450 0.843173340 C11 C 0.644153730 0.243421160 0.887694580 C12 C 0.658515480 0.317125150 0.837934630 C13 C 0.581600550 0.346784180 0.743001280 C14 C 0.446627990 0.317132300 0.504450390 C15 C 0.411754110 0.403208330 0.454477560 C16 C 0.435618790 0.408597250 0.364390760 C17 C 0.495070840 0.328850100 0.320130230 C18 C 0.530442380 0.241984410 0.369995530 C19 C 0.503234260 0.239927430 0.464759240 C20 C 0.351152300 0.430026520 0.605025630 C21 C 0.353287730 0.472336590 0.516061050 C22 C 0.304909430 0.563139130 0.502061150 C23 C 0.252392980 0.615750840 0.575700510 C24 C 0.249919970 0.573633630 0.665428690 C25 C 0.302087130 0.477763210 0.676633030 C26 C 0.198826930 0.625205350 0.736273990 C27 C 0.146475680 0.720674600 0.726426580 C28 C 0.202131940 0.707859630 0.565374220 C29 C 0.587983500 0.165164410 0.326484280 C30 C 0.615804740 0.165877370 0.232237510 C31 C 0.521468860 0.330379670 0.229131630 C32 C 0.111251400 0.166828660 0.470169880 C33 C 0.058366950 0.099217090 0.479802150 C34 C 0.199494070 0.059862720 0.641167970 C35 C 0.743538510 0.356178950 0.881708740 C36 C 0.820881220 0.327581400 0.976121090 C37 C 0.718309930 0.215234840 0.978856680 H1 H 0.377511470 0.096649930 0.771132750 H2 H 0.220669680 0.290808360 0.463798100 H3 H 0.548085980 0.147734500 0.882161990 H4 H 0.591033250 0.401667960 0.704797630 H5 H 0.410352280 0.472426870 0.325329660 H6 H 0.528933580 0.175739760 0.503031610 H7 H 0.305377700 0.596540720 0.435894320 H8 H 0.301065830 0.445198220 0.743080810 H9 H 0.498405290 0.392100630 0.186829290 H10 H 0.614694940 0.100181820 0.362979430 H11 H 0.196519360 0.594523910 0.803321300 H12 H 0.200045970 0.744753880 0.500949730 H13 H 0.116703800 0.823109020 0.627651830 H14 H 0.596460240 0.256054500 0.122562160 H15 H 0.853803570 0.233775900 1.085785340 H16 H 0.713788150 0.160809410 1.021093990 H17 H 0.754956230 0.411073960 0.845299540 H18 H 0.074425170 0.000363650 0.578494870 H19 H 0.229088770 0.015654550 0.705611250 H20 H 0.075511280 0.207615720 0.403084160 N1 N 0.577485460 0.254310330 0.189247340 N2 N 0.153325250 0.755678360 0.635835820 N3 N 0.110770300 0.048483380 0.570463660 N4 N 0.799855990 0.254863170 1.018994520 O1 O 0.099174910 0.772736850 0.783648830 O2 O 0.665893360 0.102812930 0.186910070 O3 O -0.022143160 0.081017920 0.422350500 O4 O 0.898597580 0.356769440 1.021661490 #END data_SH1_01633 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.3757 _cell_length_b 15.4181 _cell_length_c 26.0797 _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 0.276839800 0.099878930 0.080154100 C2 C 0.236096470 0.075913380 0.033866470 C3 C 0.251591340 -0.010056900 0.015845280 C4 C 0.220719270 -0.044366210 -0.025285160 C5 C 0.173201580 0.005160560 -0.050256170 C6 C 0.157352320 0.091730170 -0.032331430 C7 C 0.191245010 0.124907350 0.011149540 C8 C 0.317251740 0.018418620 0.086636820 C9 C 0.301282450 -0.045265300 0.048160330 C10 C 0.331804910 -0.123076780 0.046958430 C11 C 0.379427300 -0.140966300 0.083868030 C12 C 0.395751050 -0.077181580 0.122706020 C13 C 0.362215260 0.003785820 0.122321780 C14 C 0.315288940 0.182713020 0.071964810 C15 C 0.300653120 0.245876860 0.111091240 C16 C 0.329785570 0.324731770 0.110996610 C17 C 0.374648170 0.344215520 0.072099540 C18 C 0.389618980 0.280960450 0.032598690 C19 C 0.357627210 0.198854840 0.034399580 C20 C 0.238705270 0.122474820 0.128144950 C21 C 0.253756550 0.208992260 0.145491270 C22 C 0.224943320 0.242276730 0.187900000 C23 C 0.180000890 0.191146950 0.214864120 C24 C 0.164616040 0.104017130 0.197631450 C25 C 0.196284300 0.071957440 0.152753430 C26 C 0.121014700 0.055049500 0.224021360 C27 C 0.089020010 0.085845790 0.268748600 C28 C 0.149417780 0.221570280 0.257992860 C29 C 0.433143060 0.300483790 -0.004895070 C30 C 0.465447910 0.381829090 -0.007315950 C31 C 0.405542130 0.422955900 0.070161740 C32 C 0.111260610 0.139150890 -0.056794710 C33 C 0.077034660 0.107229530 -0.100114710 C34 C 0.140479390 -0.026339010 -0.092038950 C35 C 0.441941620 -0.095164600 0.158276580 C36 C 0.475820370 -0.175357380 0.159262640 C37 C 0.411815000 -0.218607430 0.084437290 H1 H 0.231478880 -0.108783790 -0.039568370 H2 H 0.180052890 0.189348190 0.025052280 H3 H 0.320686870 -0.172000870 0.018454250 H4 H 0.373759900 0.052132680 0.150997760 H5 H 0.319621010 0.373296260 0.139951370 H6 H 0.368190260 0.150885070 0.005251490 H7 H 0.235420740 0.307075520 0.201713040 H8 H 0.185409470 0.007113590 0.139345160 H9 H 0.397286060 0.473820250 0.098028790 H10 H 0.444627100 0.253860720 -0.034467430 H11 H 0.109224520 -0.009871860 0.211516690 H12 H 0.157992380 0.285683860 0.273502510 H13 H 0.085157020 0.194864510 0.314155100 H14 H 0.469935300 0.497377400 0.032000260 H15 H 0.479883350 -0.290737800 0.119743540 H16 H 0.402714120 -0.269761420 0.056934830 H17 H 0.454449460 -0.048138880 0.187342840 H18 H 0.072277040 -0.001904740 -0.145368510 H19 H 0.149221060 -0.090136290 -0.107936490 H20 H 0.099102450 0.203642210 -0.043760080 N1 N 0.447532530 0.439530360 0.033127630 N2 N 0.107338950 0.172055720 0.282601620 N3 N 0.096009480 0.021682410 -0.114788020 N4 N 0.456391880 -0.233695450 0.119615840 O1 O 0.049941580 0.048726480 0.294970660 O2 O 0.504481440 0.406129410 -0.038380630 O3 O 0.035681560 0.142964130 -0.124609360 O4 O 0.517217350 -0.198263580 0.188590710 #END data_SH1_01634 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5157 _cell_length_b 13.686 _cell_length_c 40.2285 _cell_angle_alpha 90.0 _cell_angle_beta 53.3761 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.543084080 0.430923220 0.111652270 C2 C 0.619934880 0.534703850 0.107987640 C3 C 0.711498410 0.572293280 0.066685700 C4 C 0.790266630 0.664024500 0.056655570 C5 C 0.781519750 0.722286460 0.087167490 C6 C 0.689587410 0.684941740 0.128801090 C7 C 0.608789410 0.587865550 0.137798790 C8 C 0.600545510 0.413269450 0.068034910 C9 C 0.699614370 0.497937710 0.042222050 C10 C 0.763691570 0.497798990 0.001966600 C11 C 0.732162340 0.413691090 -0.014360030 C12 C 0.632564400 0.328208020 0.011436150 C13 C 0.567939370 0.332037000 0.053631410 C14 C 0.629075410 0.355145210 0.124781470 C15 C 0.474372040 0.306742660 0.162428290 C16 C 0.518827680 0.236207720 0.179621020 C17 C 0.718549880 0.210737090 0.160189540 C18 C 0.875030440 0.259136770 0.122292420 C19 C 0.820461180 0.332942370 0.105431400 C20 C 0.322761350 0.420595840 0.145812300 C21 C 0.286805390 0.346822770 0.175307110 C22 C 0.099506970 0.325810550 0.208414230 C23 C -0.059912540 0.377095960 0.213648910 C24 C -0.024846430 0.451437650 0.184088550 C25 C 0.175144270 0.470830000 0.149740780 C26 C -0.180291930 0.500684580 0.189450910 C27 C -0.380268130 0.482399490 0.223433290 C28 C -0.252335610 0.358813460 0.246575900 C29 C 1.067972910 0.233913220 0.103721870 C30 C 1.125114710 0.160668380 0.120041880 C31 C 0.771921830 0.139901860 0.176227550 C32 C 0.681920130 0.741966590 0.158116880 C33 C 0.761516180 0.838719210 0.149740100 C34 C 0.858860240 0.815581660 0.078718710 C35 C 0.602762290 0.247133690 -0.004681400 C36 C 0.666020400 0.241969210 -0.046589130 C37 C 0.793900760 0.409553000 -0.054864030 H1 H 0.859847130 0.693952550 0.025855950 H2 H 0.539650310 0.558807620 0.168685770 H3 H 0.838484540 0.560461190 -0.018063630 H4 H 0.493401900 0.268961790 0.073327550 H5 H 0.405351000 0.198764890 0.207880950 H6 H 0.935194590 0.369822800 0.077186850 H7 H 0.068590350 0.270726620 0.231005060 H8 H 0.204090480 0.526024350 0.127382220 H9 H 0.665022680 0.100168220 0.204325060 H10 H 1.185542040 0.269484900 0.075508090 H11 H -0.155795920 0.556148750 0.167630220 H12 H -0.291883510 0.304701230 0.270052900 H13 H -0.539930440 0.394326720 0.274948410 H14 H 0.998743350 0.065442880 0.169258210 H15 H 0.808000140 0.327072960 -0.099108400 H16 H 0.869260360 0.469855320 -0.076249220 H17 H 0.528795760 0.183131770 0.014254500 H18 H 0.905600970 0.937021930 0.101562370 H19 H 0.929947720 0.849184090 0.048549360 H20 H 0.613824860 0.714870220 0.189194220 N1 N 0.960983290 0.117413180 0.157292780 N2 N -0.399441640 0.408183160 0.250734350 N3 N 0.848569810 0.868757890 0.108022700 N4 N 0.762255880 0.329472730 -0.069400350 O1 O -0.528293710 0.521020290 0.231286600 O2 O 1.289471910 0.132527970 0.106440590 O3 O 0.763272320 0.895395910 0.172984970 O4 O 0.647959070 0.174817820 -0.064084390 #END data_SH1_01635 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3296 _cell_length_b 26.7097 _cell_length_c 14.5019 _cell_angle_alpha 90.0 _cell_angle_beta 41.5953 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146278400 0.624615570 0.632448330 C2 C 0.149606400 0.600084580 0.534391490 C3 C 0.160921920 0.546348710 0.534741510 C4 C 0.165591810 0.517047280 0.454150810 C5 C 0.159247600 0.539819480 0.369853130 C6 C 0.147848020 0.593878920 0.368972950 C7 C 0.143301160 0.623072600 0.455725300 C8 C 0.156905260 0.579151480 0.688818180 C9 C 0.165381820 0.533530290 0.629308950 C10 C 0.175556880 0.488391540 0.665565870 C11 C 0.177732960 0.486621510 0.762356250 C12 C 0.169243150 0.532384380 0.822674600 C13 C 0.158678140 0.578974550 0.781056900 C14 C 0.264306270 0.662909940 0.559915520 C15 C 0.205928440 0.711316530 0.625658780 C16 C 0.293086830 0.751032110 0.577158880 C17 C 0.441758820 0.744389330 0.461457950 C18 C 0.501269960 0.695777720 0.394770710 C19 C 0.404936740 0.655146370 0.449813240 C20 C 0.014277020 0.656318960 0.746659660 C21 C 0.052826580 0.707281180 0.740005620 C22 C -0.049183680 0.742012540 0.832787000 C23 C -0.193662410 0.727647970 0.936010890 C24 C -0.233254860 0.676424920 0.943342600 C25 C -0.121801610 0.641264700 0.843221980 C26 C -0.373492550 0.662908430 1.043713180 C27 C -0.485855610 0.697368550 1.144205520 C28 C -0.301208100 0.761243380 1.032466560 C29 C 0.645406370 0.689748320 0.282788760 C30 C 0.742917770 0.729734610 0.226558350 C31 C 0.534847480 0.783265280 0.408107900 C32 C 0.141792530 0.615553540 0.286940330 C33 C 0.146182100 0.587120700 0.199938930 C34 C 0.163571700 0.511985870 0.286296630 C35 C 0.171424760 0.530251230 0.916327940 C36 C 0.181890190 0.484246710 0.958987400 C37 C 0.187879440 0.441990860 0.802740470 H1 H 0.174075430 0.476602330 0.452557730 H2 H 0.134804200 0.663443590 0.456402720 H3 H 0.182061660 0.453588140 0.622358040 H4 H 0.152252570 0.613484660 0.824963130 H5 H 0.251884490 0.787773120 0.624697140 H6 H 0.447413930 0.618624090 0.401396380 H7 H -0.022996780 0.780529220 0.829994310 H8 H -0.149343900 0.602895580 0.847120590 H9 H 0.499747600 0.820704630 0.451335850 H10 H 0.690776470 0.653724100 0.232413970 H11 H -0.404093390 0.624883800 1.050071660 H12 H -0.281335170 0.800133430 1.034620720 H13 H -0.514316370 0.771554670 1.198652250 H14 H 0.741637880 0.804630420 0.260754370 H15 H 0.197160070 0.408577800 0.922983080 H16 H 0.194688740 0.406132720 0.763034850 H17 H 0.165164600 0.564090320 0.961827170 H18 H 0.160655780 0.513725700 0.147153950 H19 H 0.171979140 0.471524980 0.280551880 H20 H 0.133296830 0.655752440 0.285527020 N1 N 0.674229140 0.775943970 0.299156910 N2 N -0.436225770 0.746697310 1.128419790 N3 N 0.157423450 0.534404000 0.208040230 N4 N 0.189682490 0.441436130 0.894006150 O1 O -0.612500010 0.689754770 1.236879320 O2 O 0.871256270 0.728837060 0.128809710 O3 O 0.141641020 0.602051440 0.123707460 O4 O 0.184756420 0.477829390 1.040265310 #END data_SH1_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 21.5259 _cell_length_b 13.4438 _cell_length_c 28.3424 _cell_angle_alpha 90.0 _cell_angle_beta 62.6385 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274777750 0.819061440 0.338518420 C2 C 0.319898830 0.897946270 0.347301220 C3 C 0.365082280 0.946331050 0.297719120 C4 C 0.409868470 1.019419160 0.296519520 C5 C 0.411711430 1.047554030 0.344440910 C6 C 0.366386520 0.999188570 0.394492410 C7 C 0.320151680 0.922647850 0.393626640 C8 C 0.299022380 0.827568360 0.278630530 C9 C 0.352295760 0.903241170 0.255670360 C10 C 0.381280990 0.923090970 0.202517980 C11 C 0.358632140 0.868726020 0.169929530 C12 C 0.305037860 0.792455930 0.192760870 C13 C 0.276169720 0.774379930 0.248959160 C14 C 0.284167600 0.714452770 0.355879400 C15 C 0.217853700 0.676069750 0.395349300 C16 C 0.214317460 0.583521590 0.416333640 C17 C 0.276397610 0.525191000 0.399041070 C18 C 0.343324490 0.563332360 0.359327150 C19 C 0.344246000 0.661259610 0.338466990 C20 C 0.196018750 0.836296610 0.372273470 C21 C 0.163877390 0.750680330 0.405389480 C22 C 0.093648720 0.750318690 0.438781540 C23 C 0.052379280 0.834854110 0.440723740 C24 C 0.084366060 0.921289600 0.407508920 C25 C 0.158540950 0.917948540 0.373009590 C26 C 0.043920710 1.002779910 0.409702280 C27 C -0.029953800 1.007473580 0.443781300 C28 C -0.018889050 0.838526640 0.473778880 C29 C 0.403132860 0.506227630 0.342852980 C30 C 0.403247880 0.408635530 0.363155960 C31 C 0.275858860 0.431074030 0.418919370 C32 C 0.368592130 1.026992550 0.440673830 C33 C 0.414249480 1.102982770 0.442317290 C34 C 0.456004130 1.121013670 0.345535280 C35 C 0.283475030 0.740244120 0.160845530 C36 C 0.311590750 0.757184470 0.104851810 C37 C 0.386160210 0.885728660 0.115924320 H1 H 0.444339620 1.056908720 0.259794320 H2 H 0.285969030 0.885764990 0.430580440 H3 H 0.421375290 0.979555850 0.184302380 H4 H 0.236149150 0.717772480 0.266679920 H5 H 0.165156160 0.552986660 0.446030920 H6 H 0.393689400 0.690930350 0.308820900 H7 H 0.068246060 0.686943820 0.464059110 H8 H 0.183294810 0.981731720 0.347947820 H9 H 0.228354530 0.396840850 0.448597150 H10 H 0.453205940 0.533915340 0.313313260 H11 H 0.067210300 1.067492020 0.385148490 H12 H -0.047009910 0.777511040 0.499858280 H13 H -0.108595490 0.921088530 0.499133230 H14 H 0.334181660 0.308983840 0.416704050 H15 H 0.384321970 0.846407400 0.046700830 H16 H 0.426272820 0.941107050 0.095611930 H17 H 0.243621450 0.683327120 0.177440790 H18 H 0.489249260 1.199856780 0.391628700 H19 H 0.491523750 1.160920090 0.310124060 H20 H 0.335076620 0.991470660 0.478136650 N1 N 0.335059890 0.377849130 0.401925460 N2 N -0.056425050 0.919035560 0.474797410 N3 N 0.456640310 1.145967760 0.391195510 N4 N 0.363862760 0.833471910 0.086226410 O1 O -0.070683000 1.074921850 0.449040600 O2 O 0.452412800 0.351819700 0.351685060 O3 O 0.420687340 1.133541560 0.480438840 O4 O 0.296726200 0.715990040 0.072946380 #END data_SH1_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 11.3208 _cell_length_b 26.8575 _cell_length_c 25.9355 _cell_angle_alpha 90.0 _cell_angle_beta 26.7929 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088075550 0.896660280 0.323436110 C2 C 0.176290060 0.948347310 0.307254980 C3 C -0.017878870 0.969796120 0.416829570 C4 C 0.021678490 1.015948400 0.422134700 C5 C 0.255430260 1.042749650 0.318993190 C6 C 0.451732760 1.021397890 0.208399330 C7 C 0.400725890 0.972662940 0.207457930 C8 C -0.177182890 0.890887870 0.453942390 C9 C -0.234314100 0.934610550 0.506650860 C10 C -0.462168400 0.937287870 0.622933840 C11 C -0.642813240 0.896713440 0.691772740 C12 C -0.586631870 0.852588440 0.639322200 C13 C -0.343932640 0.851611960 0.516481810 C14 C 0.069877210 0.892151350 0.271685690 C15 C 0.237028420 0.852429410 0.188398390 C16 C 0.250463790 0.841979620 0.131685990 C17 C 0.098663740 0.870484720 0.155227480 C18 C -0.070018570 0.910517390 0.238948140 C19 C -0.077182370 0.920037950 0.296344720 C20 C 0.283383050 0.855259930 0.260839660 C21 C 0.367773190 0.829840630 0.181753760 C22 C 0.542763510 0.791481100 0.116826320 C23 C 0.641356350 0.776740850 0.127622530 C24 C 0.557304950 0.802150680 0.207041900 C25 C 0.372634390 0.842319690 0.273484200 C26 C 0.654026870 0.787582730 0.216823550 C27 C 0.837900550 0.747704020 0.151429650 C28 C 0.818785560 0.738190180 0.064041700 C29 C -0.216235630 0.937894020 0.261112120 C30 C -0.211651480 0.928971900 0.204854410 C31 C 0.104659700 0.861521530 0.100396360 C32 C 0.677418240 1.047671700 0.109026950 C33 C 0.731597000 1.096205910 0.108256780 C34 C 0.305572660 1.089574150 0.319323580 C35 C -0.762908370 0.813500020 0.706778250 C36 C -1.005383560 0.813796090 0.829131660 C37 C -0.876271920 0.897425830 0.809804550 H1 H -0.121125710 1.032883770 0.503356870 H2 H 0.544938930 0.956149730 0.125762130 H3 H -0.509690520 0.969709020 0.664618810 H4 H -0.298734350 0.819010090 0.475866960 H5 H 0.374495600 0.812341700 0.068734390 H6 H -0.201853130 0.949752250 0.359046690 H7 H 0.609245330 0.771786130 0.056800350 H8 H 0.307718750 0.861695290 0.333163210 H9 H 0.224726510 0.832445320 0.036846590 H10 H -0.342413810 0.967765780 0.323268020 H11 H 0.592744200 0.806247760 0.275673950 H12 H 0.891941420 0.717230890 0.002863520 H13 H 1.038251890 0.696843750 0.029013010 H14 H -0.034620490 0.882103740 0.083663280 H15 H -1.213128110 0.859564880 0.958840620 H16 H -0.933937520 0.928774320 0.856006380 H17 H -0.722982700 0.780489220 0.668599220 H18 H 0.562266830 1.148219310 0.222025710 H19 H 0.170191020 1.108287150 0.397778640 H20 H 0.824766830 1.032118830 0.026274480 N1 N -0.040231410 0.888924530 0.124238180 N2 N 0.908310790 0.725119890 0.075936190 N3 N 0.527152010 1.113939420 0.220979590 N4 N -1.042560340 0.858721730 0.872438530 O1 O 0.936039840 0.731689280 0.152835120 O2 O -0.331302650 0.950572690 0.217345270 O3 O 0.922577580 1.122717850 0.026508820 O4 O -1.174838950 0.781706190 0.896971770 #END data_SH1_01638 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.789 _cell_length_b 27.256 _cell_length_c 19.7426 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.941338520 0.630168180 0.429858760 C2 C 1.038342360 0.597818830 0.439445240 C3 C 1.017258510 0.548392380 0.416794290 C4 C 1.093450740 0.513391900 0.420835630 C5 C 1.193715950 0.525952920 0.447514540 C6 C 1.215506270 0.575624570 0.470407380 C7 C 1.132598580 0.611140280 0.465066500 C8 C 0.862619610 0.593936800 0.399319010 C9 C 0.909660020 0.546015940 0.392219450 C10 C 0.852909340 0.508080370 0.365895130 C11 C 0.747154590 0.516094940 0.345511790 C12 C 0.699288860 0.564226780 0.352507140 C13 C 0.762402370 0.602963670 0.380533330 C14 C 0.903078010 0.653858070 0.495820170 C15 C 0.901448530 0.706643950 0.489190180 C16 C 0.869714820 0.735090800 0.542316310 C17 C 0.838266590 0.712369650 0.604220200 C18 C 0.839696570 0.659263340 0.611261120 C19 C 0.873785780 0.630947980 0.553805100 C20 C 0.961342830 0.675061200 0.384848500 C21 C 0.937129750 0.719627560 0.421239210 C22 C 0.949485980 0.764117940 0.390408270 C23 C 0.986380210 0.766259510 0.322210000 C24 C 1.010905150 0.721558330 0.285265890 C25 C 0.996540100 0.675619420 0.320023380 C26 C 1.046599470 0.724044200 0.219236690 C27 C 1.061391340 0.769411890 0.183816060 C28 C 1.000350910 0.810268970 0.288544470 C29 C 0.809074790 0.637629440 0.671433570 C30 C 0.774925960 0.665196510 0.729153230 C31 C 0.805432710 0.739361780 0.659589620 C32 C 1.312873670 0.587400460 0.496169750 C33 C 1.396337140 0.552560000 0.501882920 C34 C 1.273674270 0.492007370 0.452779530 C35 C 0.596812550 0.571594980 0.332604310 C36 C 0.532789380 0.533500790 0.304613990 C37 C 0.686117680 0.479038220 0.318563920 H1 H 1.079595600 0.476005480 0.404164210 H2 H 1.147431460 0.648367810 0.481889370 H3 H 0.886420250 0.471740940 0.360033840 H4 H 0.728015670 0.639102590 0.386130910 H5 H 0.867783900 0.774813360 0.538632400 H6 H 0.875372230 0.591293760 0.558128040 H7 H 0.931849640 0.798125140 0.416633410 H8 H 1.014423220 0.641903930 0.293264860 H9 H 0.801905900 0.779082520 0.658819750 H10 H 0.809841640 0.598135460 0.677200040 H11 H 1.065079500 0.690993930 0.191287490 H12 H 0.984030120 0.845327790 0.312177330 H13 H 1.045200640 0.843592710 0.200117770 H14 H 0.752346350 0.737071140 0.757504990 H15 H 0.542703780 0.460263280 0.280127680 H16 H 0.715402450 0.442076290 0.311553570 H17 H 0.560443670 0.607275150 0.337595170 H18 H 1.425349370 0.479743730 0.481755680 H19 H 1.264322180 0.454192690 0.436943230 H20 H 1.329905740 0.624261130 0.513345640 N1 N 0.776278120 0.717013490 0.717202060 N2 N 1.035186000 0.811194190 0.224381770 N3 N 1.367235670 0.504844100 0.478086270 N4 N 0.586843440 0.487621440 0.299808300 O1 O 1.092229090 0.776054950 0.125960710 O2 O 0.746320680 0.650213630 0.784461100 O3 O 1.484822040 0.558706900 0.523630840 O4 O 0.442082780 0.535692110 0.285425780 #END data_SH1_01639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2678 _cell_length_b 17.9799 _cell_length_c 16.4938 _cell_angle_alpha 122.8002 _cell_angle_beta 52.312 _cell_angle_gamma 135.7187 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405184340 0.198369280 0.172713680 C2 C 0.373778180 0.276102620 0.273130290 C3 C 0.366799240 0.341380270 0.253720760 C4 C 0.339797350 0.416401910 0.333004740 C5 C 0.318609350 0.429811630 0.434830630 C6 C 0.325470870 0.364397460 0.454950520 C7 C 0.354209800 0.286496950 0.368787640 C8 C 0.415396290 0.226233200 0.093899520 C9 C 0.392272950 0.310838760 0.143973590 C10 C 0.396739780 0.348120890 0.087659480 C11 C 0.424307480 0.303037910 -0.020650100 C12 C 0.447683830 0.217865180 -0.071575680 C13 C 0.441888180 0.181434690 -0.008798980 C14 C 0.552820800 0.212437750 0.140804730 C15 C 0.514712100 0.111579880 0.133715840 C16 C 0.629661630 0.106027660 0.106279120 C17 C 0.787179810 0.200263930 0.084720230 C18 C 0.826410900 0.302052240 0.091690160 C19 C 0.701050880 0.303642020 0.120917960 C20 C 0.278717020 0.078700900 0.183048310 C21 C 0.346867900 0.029688980 0.159586760 C22 C 0.254433500 -0.077046220 0.164118670 C23 C 0.090569900 -0.139605860 0.192118490 C24 C 0.021155320 -0.090827530 0.215833040 C25 C 0.123594310 0.021896590 0.209920340 C26 C -0.137680440 -0.152139240 0.242879720 C27 C -0.241469440 -0.264403420 0.249184450 C28 C -0.008451710 -0.247911160 0.197944830 C29 C 0.979338440 0.392837460 0.070641680 C30 C 1.105637480 0.392824510 0.041453210 C31 C 0.908119750 0.199262140 0.056597040 C32 C 0.304808760 0.378041640 0.553852570 C33 C 0.276108100 0.455138480 0.640554430 C34 C 0.290972560 0.504496670 0.517915500 C35 C 0.474286660 0.174753040 -0.176511390 C36 C 0.480464170 0.209962660 -0.240244000 C37 C 0.430028590 0.337687140 -0.081377580 H1 H 0.334013180 0.466440270 0.320459930 H2 H 0.359706050 0.236993220 0.382336680 H3 H 0.379725270 0.411595040 0.123425520 H4 H 0.459070360 0.117977770 -0.045450250 H5 H 0.604099240 0.031253970 0.100406480 H6 H 0.728104590 0.378843690 0.126521680 H7 H 0.302749090 -0.115774170 0.146858730 H8 H 0.073891080 0.059637970 0.227333560 H9 H 0.889528450 0.126998660 0.049500790 H10 H 1.009786440 0.468990700 0.075596210 H11 H -0.190519750 -0.116620140 0.260679600 H12 H 0.033219590 -0.290764900 0.181577520 H13 H -0.233834030 -0.384085600 0.228592200 H14 H 1.143081470 0.287664200 0.016212510 H15 H 0.460173980 0.319699990 -0.226986930 H16 H 0.413903220 0.400740110 -0.049898320 H17 H 0.491830990 0.111334860 -0.215167020 H18 H 0.251291250 0.570295120 0.673290430 H19 H 0.283991030 0.556580230 0.509986110 H20 H 0.309686940 0.329768650 0.569662770 N1 N 1.055229180 0.289132060 0.036751320 N2 N -0.162170150 -0.304802980 0.224506950 N3 N 0.271484510 0.515390940 0.612886120 N4 N 0.456151180 0.293817470 -0.183096370 O1 O -0.382529550 -0.326173120 0.272054840 O2 O 1.244115290 0.467437010 0.021218770 O3 O 0.256207130 0.474162620 0.730628290 O4 O 0.502965460 0.178111060 -0.332941410 #END data_SH1_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 19.6516 _cell_length_b 19.6516 _cell_length_c 39.4497 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.202553780 0.321396690 0.422578840 C2 C -0.170159040 0.253556700 0.433020430 C3 C -0.195875090 0.198961400 0.412100860 C4 C -0.173605610 0.133895550 0.417136400 C5 C -0.124912260 0.120267790 0.443129840 C6 C -0.098799890 0.174959740 0.464282890 C7 C -0.123879030 0.242604900 0.457951430 C8 C -0.249511200 0.299708280 0.393465910 C9 C -0.244461620 0.227222030 0.387878800 C10 C -0.282221510 0.197075020 0.362986040 C11 C -0.326551740 0.237563450 0.342598050 C12 C -0.331898530 0.310547950 0.348075430 C13 C -0.291050350 0.339834760 0.374622420 C14 C -0.240293250 0.356900950 0.451651110 C15 C -0.212474710 0.424018040 0.457262860 C16 C -0.238785180 0.464612090 0.482128320 C17 C -0.293782040 0.440333630 0.502457920 C18 C -0.322043620 0.372840120 0.496953980 C19 C -0.292515180 0.332073370 0.470442380 C20 C -0.150234110 0.375415900 0.412180780 C21 C -0.157326660 0.435354570 0.433094650 C22 C -0.115495900 0.489956450 0.428099720 C23 C -0.064888150 0.487381060 0.402159350 C24 C -0.057452640 0.427227210 0.381011130 C25 C -0.102783010 0.371080010 0.387292670 C26 C -0.008267060 0.425258200 0.355961320 C27 C 0.037302620 0.480619210 0.349337060 C28 C -0.021188930 0.541138930 0.396000960 C29 C -0.375309990 0.349821840 0.516783870 C30 C -0.405351170 0.389647760 0.543282400 C31 C -0.322372990 0.479245280 0.527959670 C32 C -0.051657090 0.161206840 0.489389400 C33 C -0.026109370 0.094229680 0.496066710 C34 C -0.100624880 0.055405570 0.449338470 C35 C -0.374983340 0.349292960 0.328185150 C36 C -0.416023990 0.321058950 0.301653310 C37 C -0.365925380 0.209737830 0.317062310 H1 H -0.192127970 0.091992880 0.401768910 H2 H -0.104972210 0.284029510 0.473476660 H3 H -0.279351630 0.142733360 0.358277910 H4 H -0.294376620 0.394183770 0.379074580 H5 H -0.218798890 0.515219500 0.486854780 H6 H -0.312931780 0.281600620 0.465973860 H7 H -0.119783700 0.535573370 0.443463850 H8 H -0.097987480 0.325799230 0.371766470 H9 H -0.304515760 0.530080560 0.533807170 H10 H -0.396718110 0.299671990 0.512894040 H11 H -0.002306390 0.380732770 0.340081120 H12 H -0.023125460 0.587898520 0.410530310 H13 H 0.057756610 0.576927570 0.367096940 H14 H -0.394711810 0.483957900 0.565320260 H15 H -0.435849050 0.228236150 0.279623900 H16 H -0.365142770 0.155855640 0.311232030 H17 H -0.379340700 0.403653120 0.332052750 H18 H -0.037309790 -0.003609640 0.478335170 H19 H -0.117287940 0.011672160 0.434809870 H20 H -0.031895540 0.201543470 0.505273390 N1 N -0.374083950 0.455111040 0.546693270 N2 N 0.025958210 0.537315470 0.371428930 N3 N -0.054820470 0.044058710 0.473964830 N4 N -0.407185360 0.249047290 0.298270420 O1 O 0.082346720 0.484613460 0.328079510 O2 O -0.452161620 0.374763840 0.562270740 O3 O 0.015228340 0.076137740 0.517376000 O4 O -0.455595610 0.350034730 0.282619770 #END data_SH1_01641 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.867 _cell_length_b 29.517 _cell_length_c 13.1786 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715139560 0.346539360 0.103061960 C2 C 0.758400090 0.358799580 0.008435030 C3 C 0.735631650 0.401981060 -0.031605050 C4 C 0.767338040 0.419396910 -0.116231930 C5 C 0.822937610 0.394710460 -0.164673180 C6 C 0.846136100 0.351229340 -0.124803350 C7 C 0.811029520 0.334368620 -0.035469690 C8 C 0.665240560 0.387328270 0.112774610 C9 C 0.678590260 0.419451630 0.032289220 C10 C 0.639820660 0.458453600 0.026610240 C11 C 0.586207070 0.467219970 0.100520850 C12 C 0.572473810 0.435044120 0.181741720 C13 C 0.614770010 0.394468620 0.184344580 C14 C 0.675934610 0.301224780 0.093454700 C15 C 0.697165470 0.270850420 0.173875530 C16 C 0.668531950 0.228422510 0.179623510 C17 C 0.617647650 0.214358050 0.105862970 C18 C 0.596021250 0.244746720 0.024711410 C19 C 0.627763810 0.289080920 0.022018420 C20 C 0.761002060 0.338803300 0.197576380 C21 C 0.749257210 0.293860380 0.237630860 C22 C 0.784988740 0.279861370 0.322152510 C23 C 0.833858640 0.309849560 0.370455350 C24 C 0.845950750 0.355132270 0.330574730 C25 C 0.806980350 0.368244400 0.241370130 C26 C 0.893404370 0.383905000 0.377929200 C27 C 0.932670080 0.371458950 0.466746850 C28 C 0.871457630 0.297456880 0.456153520 C29 C 0.546696720 0.230789930 -0.046331910 C30 C 0.514539110 0.186807980 -0.044895460 C31 C 0.586958190 0.171821100 0.108038450 C32 C 0.900025700 0.327595140 -0.172305110 C33 C 0.935582410 0.343825410 -0.261260530 C34 C 0.856867020 0.410721170 -0.250501740 C35 C 0.520430500 0.443864950 0.252939630 C36 C 0.477808150 0.484048860 0.251586500 C37 C 0.545395410 0.506127000 0.098431560 H1 H 0.751214120 0.451756970 -0.147811500 H2 H 0.827631340 0.301999310 -0.004659050 H3 H 0.648810310 0.483126210 -0.033087960 H4 H 0.605272320 0.370084220 0.244366280 H5 H 0.683589480 0.204965000 0.239274190 H6 H 0.612282130 0.312201080 -0.037961760 H7 H 0.777117530 0.246276210 0.353740190 H8 H 0.815311170 0.401890540 0.210562360 H9 H 0.599949280 0.147025840 0.165758830 H10 H 0.530233940 0.253145900 -0.107030730 H11 H 0.902794360 0.417676620 0.348862640 H12 H 0.865753830 0.264396940 0.490970600 H13 H 0.944423550 0.316997390 0.562760810 H14 H 0.517016200 0.128270700 0.039833080 H15 H 0.465670570 0.542084770 0.166835230 H16 H 0.552016010 0.531911210 0.040666930 H17 H 0.509784800 0.420140710 0.313695450 H18 H 0.933570030 0.398762090 -0.357350830 H19 H 0.843005780 0.442779130 -0.285320810 H20 H 0.917694250 0.295205100 -0.143248190 N1 N 0.539221080 0.159493090 0.037662200 N2 N 0.917103860 0.326359820 0.500022060 N3 N 0.909011280 0.386776880 -0.294511280 N4 N 0.495320870 0.513499170 0.168957310 O1 O 0.975651890 0.393842680 0.514667710 O2 O 0.470755230 0.170874720 -0.103146660 O3 O 0.983479450 0.326048310 -0.309313880 O4 O 0.430714540 0.495370210 0.309952550 #END data_SH1_01642 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.2339 _cell_length_b 12.795 _cell_length_c 21.5682 _cell_angle_alpha 125.4997 _cell_angle_beta 50.0381 _cell_angle_gamma 114.4471 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177074750 0.366753840 0.160873580 C2 C 0.098695890 0.292803900 0.216672760 C3 C -0.052919440 0.279227260 0.254730080 C4 C -0.143132530 0.216113330 0.307089410 C5 C -0.086736300 0.163851270 0.323889850 C6 C 0.065743430 0.177137730 0.285808470 C7 C 0.156229250 0.244455360 0.231111370 C8 C 0.054030050 0.393953150 0.171135670 C9 C -0.080269060 0.341156640 0.226841390 C10 C -0.204271510 0.354556300 0.244739330 C11 C -0.200234020 0.420859900 0.208127960 C12 C -0.065459730 0.474252820 0.152005340 C13 C 0.062136580 0.457548530 0.135177020 C14 C 0.262494040 0.488965830 0.193780540 C15 C 0.411396070 0.483789210 0.121341800 C16 C 0.506934710 0.583416960 0.136108510 C17 C 0.458767620 0.692322260 0.223323810 C18 C 0.309060800 0.698206650 0.296553570 C19 C 0.212731020 0.590763830 0.277513970 C20 C 0.293087990 0.291264460 0.061902280 C21 C 0.430131060 0.362727690 0.040588960 C22 C 0.548822780 0.312774110 -0.044420520 C23 C 0.536540050 0.189866990 -0.111821440 C24 C 0.398962540 0.117389130 -0.090864480 C25 C 0.277192970 0.174262620 -0.000314690 C26 C 0.388249470 -0.001568490 -0.156637610 C27 C 0.508210570 -0.059721540 -0.247100280 C28 C 0.653097030 0.134709980 -0.198916640 C29 C 0.263529620 0.804131380 0.380762850 C30 C 0.357795450 0.911945590 0.400990910 C31 C 0.550755740 0.795835630 0.242040770 C32 C 0.119251580 0.126175490 0.302506740 C33 C 0.030888740 0.058891240 0.356762370 C34 C -0.173086180 0.099092650 0.376370870 C35 C -0.062738210 0.538283490 0.116876340 C36 C -0.188585060 0.555862340 0.132881880 C37 C -0.322417560 0.437238770 0.224050310 H1 H -0.257421050 0.204616070 0.336460430 H2 H 0.270225080 0.255286960 0.202148230 H3 H -0.306520600 0.315786470 0.286378320 H4 H 0.163622610 0.496730340 0.093474340 H5 H 0.619339530 0.581874290 0.082835760 H6 H 0.100694810 0.593460770 0.331308140 H7 H 0.652979740 0.364517480 -0.062148750 H8 H 0.173723240 0.121606130 0.016540930 H9 H 0.663940270 0.799565460 0.191534920 H10 H 0.152338110 0.809472420 0.435724930 H11 H 0.286359340 -0.056303200 -0.141744570 H12 H 0.759557940 0.181898240 -0.220422040 H13 H 0.724379930 -0.020756100 -0.324585900 H14 H 0.570624680 0.972433300 0.337826420 H15 H -0.405492280 0.511591350 0.200756370 H16 H -0.427318600 0.400635300 0.265073060 H17 H 0.037003490 0.578384490 0.075025980 H18 H -0.181166640 0.003624610 0.429584860 H19 H -0.287806820 0.084725010 0.407377020 H20 H 0.232566160 0.135525900 0.274484910 N1 N 0.502495000 0.897041380 0.324716140 N2 N 0.638432390 0.018921420 -0.260962760 N3 N -0.117126480 0.050917670 0.391061540 N4 N -0.315464200 0.500026090 0.188733120 O1 O 0.511570510 -0.163382570 -0.310326040 O2 O 0.329942420 1.009914360 0.472251210 O3 O 0.065908010 0.010179490 0.375981070 O4 O -0.199110490 0.610273010 0.105643270 #END data_SH1_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 12.5154 _cell_length_b 17.0947 _cell_length_c 28.0222 _cell_angle_alpha 90.0 _cell_angle_beta 55.0852 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253399710 0.741282870 0.517076380 C2 C 0.372996340 0.757474110 0.517801400 C3 C 0.491057660 0.749062150 0.460006300 C4 C 0.609467980 0.760943120 0.450786450 C5 C 0.615716140 0.781652820 0.498501190 C6 C 0.497299540 0.790227250 0.556791000 C7 C 0.375010590 0.777083090 0.564196790 C8 C 0.315776200 0.722726750 0.452700180 C9 C 0.456019930 0.727790330 0.420141880 C10 C 0.531137200 0.713391570 0.361667570 C11 C 0.470290380 0.693381390 0.333052750 C12 C 0.329192900 0.688173800 0.365539640 C13 C 0.254460250 0.703880390 0.427049560 C14 C 0.167331040 0.674921820 0.558131730 C15 C 0.036289770 0.702801790 0.599749720 C16 C -0.056744340 0.652959540 0.640585910 C17 C -0.023689130 0.573396290 0.641839340 C18 C 0.107997860 0.544919920 0.600087180 C19 C 0.202415850 0.599771290 0.557957300 C20 C 0.157502100 0.810023160 0.539680240 C21 C 0.030272070 0.785529810 0.588452680 C22 C -0.070199550 0.837904660 0.615333080 C23 C -0.048664570 0.916748160 0.594966100 C24 C 0.079124490 0.941821720 0.545901540 C25 C 0.181705160 0.884391460 0.519090910 C26 C 0.098936300 1.018321930 0.526527880 C27 C -0.001931930 1.076294930 0.552651860 C28 C -0.146787700 0.972190710 0.620533410 C29 C 0.138981150 0.467752410 0.601678080 C30 C 0.046357740 0.412315580 0.643275430 C31 C -0.113936400 0.520418780 0.682191710 C32 C 0.504442750 0.810294150 0.602699610 C33 C 0.625220420 0.823602080 0.596178310 C34 C 0.732871770 0.794353770 0.491673060 C35 C 0.271248760 0.668755420 0.337402710 C36 C 0.343993660 0.652924400 0.276233430 C37 C 0.541527740 0.678218960 0.273984650 H1 H 0.699569500 0.754989310 0.407798450 H2 H 0.285689050 0.783220220 0.607359980 H3 H 0.636661880 0.716809640 0.336225410 H4 H 0.149112260 0.700271340 0.451983360 H5 H -0.155869490 0.672448740 0.672329540 H6 H 0.301119540 0.579581270 0.526480290 H7 H -0.166674680 0.820980360 0.652048690 H8 H 0.277646390 0.902032330 0.482440440 H9 H -0.214213260 0.536569380 0.714877380 H10 H 0.236700820 0.445965270 0.570798110 H11 H 0.193670030 1.037586740 0.490046130 H12 H -0.244897060 0.958640100 0.657281700 H13 H -0.196196880 1.086181950 0.619465760 H14 H -0.146856480 0.407505910 0.712074360 H15 H 0.534650200 0.648509910 0.204919230 H16 H 0.647024940 0.680747390 0.246440590 H17 H 0.166314590 0.664721160 0.361177200 H18 H 0.822097700 0.822965470 0.531937970 H19 H 0.825786280 0.789245500 0.449814170 H20 H 0.416896940 0.816828120 0.646254400 N1 N -0.080130830 0.445906650 0.682359900 N2 N -0.123761280 1.045956140 0.600472040 N3 N 0.735854870 0.813770660 0.537338830 N4 N 0.481706700 0.659533670 0.248201810 O1 O 0.004123570 1.145043750 0.539380100 O2 O 0.062434890 0.343282220 0.648809280 O3 O 0.643334460 0.841448240 0.633246640 O4 O 0.303753390 0.635355100 0.246909900 #END data_SH1_01644 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.2369 _cell_length_b 14.4626 _cell_length_c 42.0715 _cell_angle_alpha 90.0 _cell_angle_beta 55.6034 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.740717940 0.265663670 0.521863030 C2 C 0.655823930 0.250906360 0.513549220 C3 C 0.554917050 0.228037020 0.548625540 C4 C 0.467962380 0.212009090 0.547745720 C5 C 0.477467780 0.217986280 0.512042680 C6 C 0.578771000 0.240973760 0.476623420 C7 C 0.667952790 0.257235710 0.479097240 C8 C 0.677513870 0.248777040 0.565429030 C9 C 0.568196520 0.226739170 0.580393740 C10 C 0.497649880 0.209111280 0.618765180 C11 C 0.532583520 0.212616500 0.643889850 C12 C 0.642487790 0.234749400 0.629033500 C13 C 0.713650900 0.252750170 0.588391640 C14 C 0.836996860 0.201394520 0.498562980 C15 C 0.933480710 0.254909630 0.475726360 C16 C 1.029046410 0.211138810 0.452682740 C17 C 1.032896510 0.112478580 0.451333740 C18 C 0.936114140 0.058161930 0.474240430 C19 C 0.837470540 0.107593040 0.498041340 C20 C 0.792531260 0.361588400 0.509904330 C21 C 0.906252650 0.353002070 0.482669940 C22 C 0.968178430 0.430432050 0.468203880 C23 C 0.919895630 0.519593940 0.480142150 C24 C 0.805490400 0.528773300 0.507543440 C25 C 0.743799180 0.445075320 0.521930460 C26 C 0.759532500 0.615454830 0.518910690 C27 C 0.819612100 0.699517160 0.504907950 C28 C 0.978710450 0.600249930 0.466427170 C29 C 0.940728420 -0.037355560 0.472724770 C30 C 1.038131730 -0.087760130 0.449213400 C31 C 1.127393810 0.064588050 0.428534360 C32 C 0.587114300 0.246573750 0.442198440 C33 C 0.499267840 0.230620330 0.439168670 C34 C 0.392108400 0.202441780 0.509475400 C35 C 0.675493330 0.237969500 0.653615760 C36 C 0.605845070 0.220261370 0.694134950 C37 C 0.464624490 0.195385730 0.682952880 H1 H 0.391280320 0.194713650 0.573686760 H2 H 0.744128890 0.274466550 0.452975760 H3 H 0.415118880 0.192397050 0.630723530 H4 H 0.795908360 0.269367520 0.576797910 H5 H 1.102653970 0.249739940 0.435249280 H6 H 0.764482480 0.068234360 0.515320430 H7 H 1.053769630 0.425856710 0.447714440 H8 H 0.658363890 0.450578860 0.542390860 H9 H 1.203240270 0.099453260 0.410552130 H10 H 0.869163450 -0.078430800 0.489661270 H11 H 0.674457830 0.623054400 0.539289730 H12 H 1.064330560 0.599893650 0.445946670 H13 H 0.974876360 0.741924780 0.467955220 H14 H 1.198236000 -0.062766540 0.411044300 H15 H 0.449330580 0.186442030 0.734491320 H16 H 0.381501750 0.178365920 0.696468090 H17 H 0.757116460 0.254374490 0.642852650 H18 H 0.340393650 0.197033980 0.473887560 H19 H 0.313754300 0.184958180 0.534398230 H20 H 0.662142010 0.263636880 0.415671810 N1 N 1.128665190 -0.028259570 0.427828840 N2 N 0.931183110 0.683210380 0.478152900 N3 N 0.403339860 0.208528620 0.475500510 N4 N 0.499653440 0.199174100 0.705915720 O1 O 0.787933930 0.779277970 0.512829080 O2 O 1.051797930 -0.171367400 0.445577050 O3 O 0.497217810 0.233611410 0.410569680 O4 O 0.625908180 0.221104150 0.718443860 #END data_SH1_01645 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 28.2303 _cell_length_b 18.5434 _cell_length_c 14.0791 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181126630 0.487957420 0.374794400 C2 C 0.151523920 0.447278790 0.448775270 C3 C 0.162434010 0.472905150 0.543187470 C4 C 0.139944520 0.443799960 0.620066540 C5 C 0.105703840 0.388065940 0.606510890 C6 C 0.094539080 0.362003330 0.511697020 C7 C 0.119212300 0.394444620 0.433072150 C8 C 0.210103580 0.539542460 0.437042450 C9 C 0.198301930 0.529404560 0.536002860 C10 C 0.220128010 0.570109250 0.604003340 C11 C 0.254560710 0.622563560 0.576685550 C12 C 0.266619530 0.633065950 0.477221310 C13 C 0.242622420 0.588816160 0.408351200 C14 C 0.211874470 0.438199410 0.313389430 C15 C 0.200498240 0.447607920 0.214104950 C16 C 0.223851580 0.408277000 0.146745010 C17 C 0.259460850 0.357989370 0.175049900 C18 C 0.271101960 0.348235820 0.274845360 C19 C 0.245472410 0.390964250 0.343013730 C20 C 0.150992070 0.526802260 0.299970790 C21 C 0.163216590 0.501860610 0.205888280 C22 C 0.140504600 0.529560670 0.128373790 C23 C 0.104721820 0.583140140 0.140943400 C24 C 0.092230830 0.608505200 0.235418450 C25 C 0.117208500 0.577619400 0.314740170 C26 C 0.057518400 0.660409040 0.246802030 C27 C 0.032278020 0.691765650 0.168735620 C28 C 0.080598410 0.613014090 0.065044390 C29 C 0.305650710 0.299393400 0.301493780 C30 C 0.331525930 0.256395800 0.234692810 C31 C 0.284208680 0.316792830 0.109919170 C32 C 0.061323980 0.307997700 0.499357860 C33 C 0.036414110 0.275063830 0.576721720 C34 C 0.081884760 0.356685290 0.681738100 C35 C 0.300014400 0.684018560 0.451530210 C36 C 0.324262860 0.728546870 0.519042070 C37 C 0.277738640 0.665228810 0.642494430 H1 H 0.147503240 0.462097990 0.691710510 H2 H 0.111340110 0.375692650 0.361847730 H3 H 0.211894680 0.563543260 0.678809720 H4 H 0.251162770 0.595893700 0.333840530 H5 H 0.215967230 0.414333190 0.071713110 H6 H 0.253674800 0.384409970 0.417760330 H7 H 0.149030150 0.511737200 0.056959490 H8 H 0.108367560 0.595888350 0.385725030 H9 H 0.277844020 0.320570040 0.034177160 H10 H 0.314586890 0.291727110 0.375578700 H11 H 0.047952430 0.679658950 0.316808380 H12 H 0.087614340 0.597301780 -0.007745400 H13 H 0.029596580 0.684912620 0.022955610 H14 H 0.335480980 0.239940660 0.090368000 H15 H 0.326784300 0.745170650 0.663462700 H16 H 0.270958760 0.661030770 0.718052760 H17 H 0.309247530 0.692262990 0.377699750 H18 H 0.032568560 0.281662030 0.722419050 H19 H 0.087983880 0.372776730 0.754715670 H20 H 0.052752260 0.288212490 0.429092930 N1 N 0.317532250 0.269897110 0.138559200 N2 N 0.047090350 0.663331070 0.078955410 N3 N 0.049846560 0.304341060 0.666904670 N4 N 0.309975090 0.714160770 0.614777820 O1 O 0.001190020 0.737599300 0.170175680 O2 O 0.362534430 0.211885110 0.249820190 O3 O 0.006588680 0.227343800 0.574422920 O4 O 0.354167480 0.774928880 0.504775980 #END data_SH1_01646 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3818 _cell_length_b 14.4474 _cell_length_c 50.8527 _cell_angle_alpha 90.0 _cell_angle_beta 30.3215 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174721760 0.061176850 0.134914930 C2 C 0.052379440 0.125378180 0.181268510 C3 C -0.064773270 0.071711210 0.227043990 C4 C -0.185296960 0.115394470 0.272941500 C5 C -0.194659500 0.214115910 0.275351260 C6 C -0.077168900 0.268587200 0.229437480 C7 C 0.047446080 0.219242840 0.182036080 C8 C 0.114915000 -0.034872780 0.159110080 C9 C -0.026472370 -0.026415530 0.213474940 C10 C -0.099666640 -0.103972900 0.242605960 C11 C -0.035669420 -0.193137800 0.219030420 C12 C 0.106594140 -0.202186120 0.164334790 C13 C 0.179193740 -0.118357480 0.135353150 C14 C 0.150413450 0.074623160 0.111134680 C15 C 0.324410980 0.098240250 0.056614030 C16 C 0.333959840 0.113318470 0.027799800 C17 C 0.171353090 0.105589330 0.051856790 C18 C -0.004250720 0.081838180 0.106711110 C19 C -0.006959960 0.066649640 0.135347940 C20 C 0.381187080 0.079601850 0.088147800 C21 C 0.465720750 0.101292250 0.042538720 C22 C 0.649870020 0.120145310 -0.003667440 C23 C 0.757831150 0.118281840 -0.006560150 C24 C 0.673700450 0.096505350 0.039182120 C25 C 0.479215410 0.077147000 0.086919850 C26 C 0.779509260 0.094899270 0.035957830 C27 C 0.973202280 0.113978920 -0.011196040 C28 C 0.944693520 0.136818850 -0.052295410 C29 C -0.160903900 0.074523090 0.129628110 C30 C -0.160913940 0.089391470 0.101767110 C31 C 0.173047770 0.120083320 0.024562640 C32 C -0.087348230 0.364162450 0.232195830 C33 C -0.210478950 0.414481830 0.279011770 C34 C -0.314064140 0.261921760 0.320763160 C35 C 0.167604080 -0.288869810 0.141883240 C36 C 0.097012450 -0.373060770 0.170094670 C37 C -0.104860420 -0.273918940 0.246657920 H1 H -0.274775680 0.076676900 0.307876020 H2 H 0.136126500 0.258722220 0.147402930 H3 H -0.205990950 -0.099497300 0.283512200 H4 H 0.285365000 -0.123758120 0.094515870 H5 H 0.462957550 0.131149430 -0.013214400 H6 H -0.136695180 0.048884090 0.176299360 H7 H 0.716667720 0.136632550 -0.038485770 H8 H 0.414118260 0.060758170 0.121430010 H9 H 0.297712180 0.138026160 -0.016421870 H10 H -0.292283650 0.056875520 0.170426320 H11 H 0.718248280 0.078774000 0.069771780 H12 H 1.018611270 0.153681890 -0.088223350 H13 H 1.179666510 0.148263020 -0.087552970 H14 H 0.020484230 0.123083720 0.027902030 H15 H -0.093554760 -0.415684680 0.244012250 H16 H -0.211041280 -0.273665480 0.287555390 H17 H 0.273428720 -0.296371340 0.101206260 H18 H -0.407841760 0.389273000 0.355338090 H19 H -0.406487640 0.226939130 0.356787510 H20 H -0.000511440 0.405356220 0.198251120 N1 N 0.017975390 0.112341250 0.048191390 N2 N 1.042876540 0.134585090 -0.053890830 N3 N -0.319968410 0.354829780 0.321908670 N4 N -0.042075360 -0.356877990 0.223478100 O1 O 1.079797150 0.114596620 -0.018626580 O2 O -0.289660760 0.084908170 0.117777990 O3 O -0.231318500 0.498131910 0.286023810 O4 O 0.139979580 -0.452831770 0.154506290 #END data_SH1_01647 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.9879 _cell_length_b 18.8781 _cell_length_c 37.9729 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402354460 0.895923140 0.628973660 C2 C 0.468945500 0.833338370 0.636818370 C3 C 0.567008110 0.852497920 0.629597500 C4 C 0.638428460 0.804280820 0.634819890 C5 C 0.615565260 0.735056440 0.647417220 C6 C 0.517030620 0.715395690 0.654743390 C7 C 0.444440660 0.768119990 0.648812410 C8 C 0.472861230 0.952859290 0.616502370 C9 C 0.569406800 0.925685990 0.617159570 C10 C 0.643789900 0.967897670 0.607015490 C11 C 0.625516480 1.038813030 0.595801980 C12 C 0.528532060 1.066524680 0.595071470 C13 C 0.452686460 1.019915050 0.606012580 C14 C 0.324929070 0.878557930 0.601710020 C15 C 0.231066340 0.890356430 0.616468840 C16 C 0.151450230 0.878071030 0.596553240 C17 C 0.161614370 0.853583600 0.561172660 C18 C 0.255856160 0.841595740 0.546140520 C19 C 0.337448580 0.855322260 0.568215480 C20 C 0.342682400 0.918922970 0.660870890 C21 C 0.241937030 0.915070870 0.652695550 C22 C 0.175749790 0.933319600 0.677541110 C23 C 0.206723830 0.956138330 0.711527830 C24 C 0.308000630 0.960149270 0.719945280 C25 C 0.374844320 0.940353980 0.692851010 C26 C 0.337231390 0.982309580 0.752943760 C27 C 0.271780830 1.002213830 0.780241370 C28 C 0.142877020 0.975218410 0.737666710 C29 C 0.264902680 0.817880060 0.511846310 C30 C 0.184555150 0.803925330 0.489480650 C31 C 0.083527060 0.840308310 0.539832780 C32 C 0.495665840 0.648208370 0.666932210 C33 C 0.566920210 0.595038380 0.672990740 C34 C 0.684960460 0.684176080 0.653166270 C35 C 0.511621180 1.135284800 0.584169160 C36 C 0.586164930 1.182446580 0.573186820 C37 C 0.698054280 1.083843910 0.585257270 H1 H 0.712648700 0.817353780 0.629595110 H2 H 0.370561160 0.754403540 0.654134930 H3 H 0.716956180 0.948757530 0.607269290 H4 H 0.379899790 1.039667300 0.605638960 H5 H 0.080148720 0.886517400 0.607019090 H6 H 0.408298170 0.846672760 0.557452380 H7 H 0.099664450 0.930887750 0.672061430 H8 H 0.450663530 0.943022230 0.698653560 H9 H 0.010735540 0.847801720 0.548863890 H10 H 0.334715710 0.808794910 0.500405000 H11 H 0.412436420 0.985482490 0.759479440 H12 H 0.066182550 0.973825590 0.733692120 H13 H 0.126760970 1.010348280 0.788397850 H14 H 0.037606980 0.807709740 0.491199820 H15 H 0.732359650 1.182926870 0.567152740 H16 H 0.772365560 1.067624900 0.584967410 H17 H 0.439707100 1.156427910 0.583526950 H18 H 0.712691410 0.582530050 0.669165210 H19 H 0.760132660 0.694238720 0.648410880 H20 H 0.422564430 0.633035640 0.672467580 N1 N 0.095201040 0.817302530 0.506641880 N2 N 0.174027710 0.996479710 0.769408060 N3 N 0.661399940 0.619467050 0.665028310 N4 N 0.678791520 1.150313980 0.574837280 O1 O 0.289167090 1.022441700 0.810128670 O2 O 0.183841600 0.783005360 0.459032300 O3 O 0.556585520 0.534431730 0.683624550 O4 O 0.579825630 1.243731670 0.563111150 #END data_SH1_01648 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.5999 _cell_length_b 36.2195 _cell_length_c 12.0408 _cell_angle_alpha 136.0026 _cell_angle_beta 61.9119 _cell_angle_gamma 78.6717 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356074220 0.231969590 0.034960130 C2 C 0.435619340 0.171956550 -0.253632580 C3 C 0.644152810 0.058810330 -0.615285530 C4 C 0.744995550 -0.009761150 -0.914054250 C5 C 0.643226910 0.031029610 -0.866581650 C6 C 0.433350220 0.144811060 -0.503419200 C7 C 0.333899030 0.213677320 -0.197639510 C8 C 0.541445950 0.141014380 -0.200514130 C9 C 0.708951050 0.039861410 -0.582759980 C10 C 0.889851190 -0.052121970 -0.841336140 C11 C 0.912139430 -0.047612110 -0.731567430 C12 C 0.744214360 0.053908440 -0.347348410 C13 C 0.556837810 0.148495310 -0.085721560 C14 C 0.268179520 0.330012990 0.290357310 C15 C 0.062843960 0.428423410 0.664862840 C16 C -0.044316450 0.525770450 0.938500540 C17 C 0.047717100 0.529561320 0.852098650 C18 C 0.254325600 0.430843540 0.475794330 C19 C 0.360702700 0.330370070 0.197618260 C20 C 0.179030170 0.284896040 0.303624830 C21 C 0.008252060 0.400797600 0.672986750 C22 C -0.166367600 0.464014410 0.956670710 C23 C -0.178884730 0.414917740 0.885832610 C24 C -0.007616130 0.298319210 0.514793630 C25 C 0.172876650 0.235329070 0.225585890 C26 C -0.021343040 0.251592860 0.449190530 C27 C -0.199663490 0.312943370 0.733408640 C28 C -0.351823570 0.474974410 1.162421700 C29 C 0.342035120 0.435415270 0.395091590 C30 C 0.238574780 0.534625870 0.668167160 C31 C -0.053646200 0.625807650 1.118040980 C32 C 0.336209580 0.183485750 -0.460483970 C33 C 0.432673530 0.116202090 -0.761444800 C34 C 0.737912950 -0.034699470 -1.159175880 C35 C 0.767404530 0.057384220 -0.243979450 C36 C 0.952677360 -0.035879750 -0.500347240 C37 C 1.091726700 -0.138173790 -0.981529450 H1 H 0.901655790 -0.095079730 -1.188589850 H2 H 0.177373150 0.298760030 0.075238240 H3 H 1.017984670 -0.129103400 -1.130190850 H4 H 0.429955970 0.224919310 0.202038120 H5 H -0.198758170 0.600846390 1.221973760 H6 H 0.514913820 0.255927260 -0.084556610 H7 H -0.296778240 0.551248980 1.236564410 H8 H 0.302128700 0.148250710 -0.052857580 H9 H -0.207896370 0.703157910 1.405198790 H10 H 0.495721750 0.362415830 0.115919430 H11 H 0.105246000 0.164888830 0.174054460 H12 H -0.486481050 0.562246470 1.446654360 H13 H -0.486663910 0.471261590 1.292127540 H14 H -0.038701020 0.697838300 1.225459520 H15 H 1.240520730 -0.198311510 -1.055491300 H16 H 1.224520090 -0.217075440 -1.273076150 H17 H 0.643376740 0.132529500 0.041257720 H18 H 0.709018450 -0.042869570 -1.322368330 H19 H 0.893972290 -0.120405350 -1.439040300 H20 H 0.180020490 0.268028810 -0.191391700 N1 N 0.036677350 0.626976540 1.028911680 N2 N -0.359377390 0.426644010 1.087860810 N3 N 0.638485540 0.005861370 -1.106487200 N4 N 1.108411680 -0.131577200 -0.870527900 O1 O -0.229027380 0.280763530 0.708311320 O2 O 0.300149810 0.548447150 0.629529390 O3 O 0.362613820 0.141164490 -0.756667500 O4 O 0.990524690 -0.042477850 -0.441396990 #END data_SH1_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 9.5358 _cell_length_b 13.2357 _cell_length_c 39.4831 _cell_angle_alpha 90.0 _cell_angle_beta 48.4449 _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 0.532393450 0.682845470 0.594186240 C2 C 0.511938420 0.674379380 0.636027530 C3 C 0.395351780 0.755108080 0.667463180 C4 C 0.358738280 0.761862430 0.707211460 C5 C 0.436239600 0.688842580 0.717434350 C6 C 0.553699840 0.607379390 0.685959210 C7 C 0.588012690 0.603618060 0.644554490 C8 C 0.415048640 0.777024260 0.605086660 C9 C 0.336012500 0.817957130 0.648518570 C10 C 0.226077790 0.902362010 0.664859950 C11 C 0.189943550 0.949671530 0.638809750 C12 C 0.269017980 0.908900680 0.595067740 C13 C 0.383899100 0.819858440 0.579369850 C14 C 0.736664840 0.691703510 0.549750680 C15 C 0.782007450 0.610784110 0.519332700 C16 C 0.957713980 0.604323380 0.477623750 C17 C 1.095741130 0.677851330 0.464346930 C18 C 1.051112860 0.759509580 0.494782050 C19 C 0.864010400 0.762935110 0.538344350 C20 C 0.465916890 0.588252800 0.585886860 C21 C 0.616221210 0.547435340 0.541460710 C22 C 0.587091570 0.462699010 0.527092140 C23 C 0.407698970 0.414914950 0.556187060 C24 C 0.255757430 0.455567070 0.600944860 C25 C 0.293634440 0.544987130 0.614472080 C26 C 0.082561840 0.408695510 0.628857370 C27 C 0.042232840 0.319663900 0.615989830 C28 C 0.370430680 0.329004090 0.543394520 C29 C 1.185819440 0.830330800 0.481588780 C30 C 1.372731000 0.828157550 0.438384430 C31 C 1.275697390 0.674985480 0.422550070 C32 C 0.628078190 0.537062360 0.696187120 C33 C 0.595503200 0.539573900 0.737212600 C34 C 0.403811170 0.692042300 0.757145230 C35 C 0.233133980 0.955297590 0.570112720 C36 C 0.119177850 1.043945730 0.585173960 C37 C 0.079734010 1.035219930 0.653697370 H1 H 0.271608570 0.821768470 0.731390990 H2 H 0.675278630 0.543391210 0.620678550 H3 H 0.165049910 0.934597340 0.697381030 H4 H 0.444061650 0.788388520 0.546823940 H5 H 0.995317360 0.544281430 0.454152180 H6 H 0.828192790 0.823290360 0.561489980 H7 H 0.697666170 0.430541260 0.493881100 H8 H 0.181986230 0.576381270 0.647733050 H9 H 1.321073920 0.616861710 0.397775860 H10 H 1.154045800 0.891410660 0.503983840 H11 H -0.031469860 0.438335230 0.662233220 H12 H 0.475344290 0.293616670 0.510678330 H13 H 0.174300690 0.222705830 0.561814660 H14 H 1.534198670 0.742477320 0.380271540 H15 H -0.032804520 1.140798840 0.639649820 H16 H 0.015264520 1.070666030 0.685851500 H17 H 0.291306400 0.925564420 0.537516570 H18 H 0.454045180 0.625271810 0.795052130 H19 H 0.318030620 0.750055070 0.782496770 H20 H 0.715671840 0.476132060 0.672995990 N1 N 1.402720720 0.745163850 0.410952390 N2 N 0.200351200 0.285618370 0.571460900 N3 N 0.478535920 0.622347480 0.765882180 N4 N 0.048066450 1.078147240 0.628484950 O1 O -0.104191450 0.272114260 0.637625000 O2 O 1.502398840 0.886124970 0.423165100 O3 O 0.653318890 0.482034380 0.749778710 O4 O 0.078148030 1.091067010 0.566192030 #END data_SH1_01650 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 23.7561 _cell_length_b 14.4571 _cell_length_c 12.346 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072822480 0.412614520 0.423698960 C2 C 0.108118760 0.348450280 0.495631800 C3 C 0.143845170 0.402122800 0.566481660 C4 C 0.178944400 0.358470680 0.637667790 C5 C 0.180075680 0.259775840 0.641541820 C6 C 0.144235250 0.205299330 0.570482930 C7 C 0.108014280 0.254610770 0.496967260 C8 C 0.092210130 0.508648990 0.461037290 C9 C 0.134101200 0.500217780 0.545303610 C10 C 0.157159140 0.577767230 0.590324750 C11 C 0.139625930 0.666898440 0.553654740 C12 C 0.097484310 0.675920380 0.468873950 C13 C 0.074498410 0.592101000 0.424083730 C14 C 0.081720490 0.395861760 0.302233180 C15 C 0.028862350 0.373506960 0.250604320 C16 C 0.027206090 0.355923720 0.141940910 C17 C 0.077900330 0.359792000 0.079964870 C18 C 0.131254720 0.382252290 0.131374880 C19 C 0.130738280 0.400191460 0.246065520 C20 C 0.009237560 0.397474520 0.435907530 C21 C -0.015521240 0.374491120 0.332458350 C22 C -0.072017280 0.358120000 0.324930140 C23 C -0.106305370 0.363850780 0.419684050 C24 C -0.081681450 0.386949040 0.524076960 C25 C -0.021963030 0.403580270 0.527675320 C26 C -0.115267430 0.392306560 0.615346980 C27 C -0.174761560 0.375981750 0.613359590 C28 C -0.163689650 0.347947130 0.416765600 C29 C 0.180105500 0.385822020 0.070605500 C30 C 0.181451570 0.368175700 -0.043590460 C31 C 0.078675770 0.342642150 -0.030225150 C32 C 0.145662250 0.109749590 0.574881950 C33 C 0.181425750 0.059462950 0.647486990 C34 C 0.214773470 0.212001550 0.711969650 C35 C 0.080797470 0.762571850 0.433957730 C36 C 0.103192540 0.846753020 0.477551020 C37 C 0.161547730 0.747670110 0.596340090 H1 H 0.206193460 0.397193030 0.691740850 H2 H 0.080989600 0.215127240 0.443370220 H3 H 0.188693000 0.573310790 0.653728950 H4 H 0.043025600 0.597482140 0.360782020 H5 H -0.011953170 0.338969390 0.101230720 H6 H 0.170135590 0.417045750 0.285790410 H7 H -0.091640330 0.340732830 0.248191930 H8 H -0.002867210 0.420903740 0.604829390 H9 H 0.040897090 0.325412090 -0.075092990 H10 H 0.220034890 0.402479730 0.108078010 H11 H -0.097361580 0.409444740 0.693436200 H12 H -0.185529860 0.330347630 0.342510930 H13 H -0.236921150 0.342032780 0.504297930 H14 H 0.127166080 0.334102070 -0.167193410 H15 H 0.160559650 0.889397090 0.592015910 H16 H 0.193109870 0.747434240 0.659712700 H17 H 0.049462780 0.770053550 0.370904790 H18 H 0.240521540 0.084697690 0.765714600 H19 H 0.242835450 0.246990470 0.767738670 H20 H 0.119157030 0.068552330 0.522351730 N1 N 0.126988090 0.346770690 -0.086516360 N2 N -0.194922390 0.353801170 0.507181130 N3 N 0.214974080 0.119117840 0.713869720 N4 N 0.144270800 0.830597660 0.560302370 O1 O -0.208395550 0.378726420 0.688167010 O2 O 0.221735720 0.369299390 -0.105106180 O3 O 0.186221310 -0.024162600 0.658467610 O4 O 0.091754130 0.926496220 0.453271520 #END data_SH1_01651 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 19.9284 _cell_length_b 25.2216 _cell_length_c 9.0519 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.974491820 0.194230830 0.946064850 C2 C 0.941343990 0.161075920 1.067920080 C3 C 0.875999960 0.142993810 1.020554480 C4 C 0.837637850 0.112659230 1.112727260 C5 C 0.862481810 0.099000570 1.255710110 C6 C 0.928202680 0.117054770 1.304136530 C7 C 0.966644870 0.148907820 1.202879120 C8 C 0.921099730 0.193150150 0.824073260 C9 C 0.863605440 0.162630870 0.871235400 C10 C 0.809931070 0.156557670 0.778914080 C11 C 0.811049200 0.180494230 0.635981330 C12 C 0.868742870 0.211267230 0.587759740 C13 C 0.923998250 0.216479780 0.689166770 C14 C 0.992961860 0.250467220 0.996077460 C15 C 1.064005300 0.259586680 0.976887820 C16 C 1.091260170 0.307384600 1.014776030 C17 C 1.049189960 0.348125410 1.073249960 C18 C 0.977642250 0.339233420 1.092863250 C19 C 0.951404970 0.288191940 1.051271160 C20 C 1.042568300 0.172220150 0.896215880 C21 C 1.094381620 0.211672640 0.915744160 C22 C 1.159170620 0.200269330 0.878089970 C23 C 1.175268210 0.149264340 0.819521910 C24 C 1.123384090 0.109358060 0.799554680 C25 C 1.055915190 0.123348330 0.840903970 C26 C 1.139516360 0.060081090 0.742758900 C27 C 1.206360510 0.045433370 0.701002030 C28 C 1.239975980 0.135580620 0.779605750 C29 C 0.937344740 0.378958350 1.149576830 C30 C 0.962543010 0.429995780 1.191595470 C31 C 1.074083300 0.397238090 1.113394560 C32 C 0.951785100 0.103606640 1.442842710 C33 C 0.914258350 0.071951360 1.545122090 C34 C 0.825800980 0.068419440 1.353482200 C35 C 0.869315830 0.234279760 0.449101610 C36 C 0.814807090 0.229531400 0.346680480 C37 C 0.758132000 0.175639770 0.538072940 H1 H 0.788392860 0.098579610 1.079787930 H2 H 1.015771340 0.162724580 1.237099830 H3 H 0.766144490 0.133829170 0.811695110 H4 H 0.967450820 0.239288320 0.655106650 H5 H 1.144468640 0.315232630 1.001451720 H6 H 0.898163640 0.280842310 1.065132230 H7 H 1.199008040 0.229206920 0.891678400 H8 H 1.016565340 0.094090090 0.826771490 H9 H 1.126721250 0.407292900 1.102538550 H10 H 0.884032190 0.372749230 1.164605350 H11 H 1.101278950 0.030095630 0.727458720 H12 H 1.281708470 0.162836240 0.790728980 H13 H 1.301219380 0.077612340 0.695870300 H14 H 1.052003010 0.470690380 1.197241850 H15 H 0.721555420 0.194824930 0.333285250 H16 H 0.713177450 0.153450720 0.564806210 H17 H 0.912007230 0.257262550 0.412133260 H18 H 0.823206240 0.033757760 1.558225880 H19 H 0.776396750 0.053280990 1.326595180 H20 H 1.000630820 0.116837190 1.479964650 N1 N 1.033340180 0.434834520 1.168117260 N2 N 1.253683000 0.087296950 0.724800060 N3 N 0.850416660 0.056176730 1.487325140 N4 N 0.760544390 0.198579890 0.404280260 O1 O 1.226396480 0.003450370 0.650096390 O2 O 0.931984250 0.467812990 1.242494840 O3 O 0.929837240 0.057687020 1.669482930 O4 O 0.809748530 0.247964800 0.222355100 #END data_SH1_01652 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 30.9313 _cell_length_b 24.5482 _cell_length_c 14.5253 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365699540 0.469027800 0.229895350 C2 C 0.364209980 0.407318390 0.246095690 C3 C 0.406839910 0.387020980 0.267929020 C4 C 0.412856490 0.332822800 0.284953770 C5 C 0.376846750 0.296500550 0.281024760 C6 C 0.333846110 0.316636260 0.259097470 C7 C 0.329225770 0.374078620 0.241735400 C8 C 0.413729260 0.481797110 0.244806460 C9 C 0.437161760 0.432627190 0.267145690 C10 C 0.480641940 0.434778810 0.283205570 C11 C 0.502688320 0.485783580 0.277787690 C12 C 0.479316540 0.535440000 0.255338540 C13 C 0.433547050 0.530984320 0.239018080 C14 C 0.349160320 0.485901470 0.134527700 C15 C 0.313502940 0.523557260 0.143394470 C16 C 0.293842910 0.543824560 0.066465540 C17 C 0.308732390 0.527594840 -0.022450740 C18 C 0.344605110 0.489713270 -0.031907830 C19 C 0.364207220 0.469536980 0.051262740 C20 C 0.335690540 0.501085000 0.294162860 C21 C 0.305253820 0.532853200 0.241144660 C22 C 0.275399540 0.564605670 0.284992500 C23 C 0.274486300 0.566166920 0.383241070 C24 C 0.305019190 0.534303840 0.437057690 C25 C 0.335826350 0.501522470 0.387565590 C26 C 0.303852600 0.536103990 0.532180390 C27 C 0.273434870 0.568474590 0.582638320 C28 C 0.244973870 0.597568210 0.431187240 C29 C 0.358774500 0.474262990 -0.118345490 C30 C 0.339674290 0.493901640 -0.201883350 C31 C 0.290044490 0.546832690 -0.102600550 C32 C 0.299192280 0.281109970 0.255460960 C33 C 0.303158660 0.223827080 0.272524450 C34 C 0.381072570 0.241284280 0.297628420 C35 C 0.500978520 0.584627380 0.250275510 C36 C 0.546507380 0.589863900 0.266288880 C37 C 0.546646780 0.490333050 0.293378220 H1 H 0.444546770 0.316554930 0.301503640 H2 H 0.297396050 0.389825590 0.225281510 H3 H 0.498984690 0.398436870 0.300110500 H4 H 0.415586560 0.567588800 0.222185180 H5 H 0.266998400 0.572158590 0.071258640 H6 H 0.390998140 0.441247470 0.045550840 H7 H 0.252186320 0.588847730 0.246760220 H8 H 0.358849810 0.477494410 0.426558380 H9 H 0.263180790 0.575168110 -0.102009820 H10 H 0.385449990 0.446094200 -0.126145120 H11 H 0.326431860 0.512545150 0.572884840 H12 H 0.221067360 0.622557970 0.396679630 H13 H 0.223114800 0.621365200 0.558192570 H14 H 0.290834130 0.545165200 -0.243682040 H15 H 0.598756390 0.541799900 0.299337700 H16 H 0.566575770 0.455464540 0.310478620 H17 H 0.483887940 0.621824830 0.233618150 H18 H 0.350026540 0.167668570 0.305715800 H19 H 0.411889430 0.222792920 0.314449470 H20 H 0.267053810 0.295676330 0.239206990 N1 N 0.304716450 0.530872750 -0.185338830 N2 N 0.244848040 0.598253610 0.523640980 N3 N 0.346633810 0.208055530 0.293454450 N4 N 0.566549050 0.538846650 0.287825890 O1 O 0.269391000 0.573234770 0.665929000 O2 O 0.349375540 0.483186450 -0.281388750 O3 O 0.275079890 0.188823260 0.271271530 O4 O 0.568925690 0.630814860 0.263744100 #END data_SH1_01653 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 28.6762 _cell_length_b 14.6001 _cell_length_c 12.1923 _cell_angle_alpha 90.0 _cell_angle_beta 58.1807 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183950460 1.012109120 0.208913700 C2 C 0.149055000 0.931297630 0.292134090 C3 C 0.111298520 0.961086210 0.423079070 C4 C 0.076190190 0.899685140 0.513763840 C5 C 0.077070310 0.806188170 0.478359470 C6 C 0.114956920 0.775709090 0.346751460 C7 C 0.151091650 0.843083290 0.254857260 C8 C 0.162089480 1.091215190 0.306318380 C9 C 0.119277300 1.059010180 0.431762910 C10 C 0.094026390 1.118600330 0.533174160 C11 C 0.110180640 1.212605420 0.514387240 C12 C 0.153238570 1.245511400 0.388404230 C13 C 0.178553070 1.179981970 0.284734960 C14 C 0.245814910 0.996287480 0.145553470 C15 C 0.273108410 1.003911140 0.006901760 C16 C 0.328622130 0.992184020 -0.068752290 C17 C 0.359374150 0.972421330 -0.010042710 C18 C 0.332183460 0.964653620 0.129444720 C19 C 0.273630750 0.977595220 0.204824140 C20 C 0.178836080 1.029616030 0.091642610 C21 C 0.232094730 1.024316050 -0.026110350 C22 C 0.236933930 1.037797430 -0.142556820 C23 C 0.189155650 1.057083850 -0.147063860 C24 C 0.135417430 1.062525640 -0.028947370 C25 C 0.132527680 1.047801070 0.091242580 C26 C 0.089406040 1.081232870 -0.034395450 C27 C 0.091469490 1.096073190 -0.153073050 C28 C 0.191657310 1.071286100 -0.262199880 C29 C 0.362351610 0.945499380 0.185324800 C30 C 0.420637360 0.932395100 0.111907920 C31 C 0.415623930 0.959926470 -0.081909150 C32 C 0.115477580 0.684999990 0.313484350 C33 C 0.079836360 0.616973780 0.403583530 C34 C 0.042468780 0.741142710 0.566174920 C35 C 0.168568630 1.336692870 0.371250270 C36 C 0.143855190 1.402905140 0.473243260 C37 C 0.086029830 1.275885110 0.613574540 H1 H 0.047439130 0.920322250 0.612764410 H2 H 0.179621600 0.821599650 0.156254420 H3 H 0.061758690 1.096135750 0.628349930 H4 H 0.210741590 1.203281230 0.190108060 H5 H 0.350099230 0.997552200 -0.173112370 H6 H 0.252652820 0.972048470 0.308993920 H7 H 0.276463150 1.034184290 -0.232385040 H8 H 0.092795030 1.051606010 0.180312950 H9 H 0.439199400 0.964488310 -0.186312300 H10 H 0.342513950 0.939580630 0.289049910 H11 H 0.049217240 1.085431840 0.052945570 H12 H 0.229957700 1.068505030 -0.354750020 H13 H 0.148253600 1.099600800 -0.348344780 H14 H 0.484706170 0.932350320 -0.077498760 H15 H 0.084132720 1.409780520 0.666348380 H16 H 0.053655900 1.257375120 0.710488000 H17 H 0.200569180 1.361887870 0.277878800 H18 H 0.018695780 0.606470360 0.595148840 H19 H 0.012959330 0.757796670 0.666205080 H20 H 0.143512080 0.661603410 0.215800540 N1 N 0.443515060 0.941406720 -0.024109040 N2 N 0.146040820 1.089300100 -0.263576170 N3 N 0.044189080 0.653651870 0.530192790 N4 N 0.102040850 1.363905350 0.593141550 O1 O 0.053865010 1.112949020 -0.169583950 O2 O 0.451338260 0.915304780 0.150383740 O3 O 0.076648680 0.535529380 0.385374570 O4 O 0.153950420 1.484547440 0.469491000 #END data_SH1_01654 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.2352 _cell_length_b 8.5926 _cell_length_c 26.4091 _cell_angle_alpha 90.0 _cell_angle_beta 89.8871 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141843950 1.021941220 0.940005880 C2 C 0.167227890 0.893308940 0.947013960 C3 C 0.197791900 0.939790160 0.924852020 C4 C 0.223858490 0.841893160 0.926847680 C5 C 0.220696570 0.693824480 0.950900500 C6 C 0.190010770 0.646253510 0.973290640 C7 C 0.163290400 0.753633220 0.970182980 C8 C 0.161176320 1.146823210 0.911476490 C9 C 0.194087030 1.095029420 0.903094220 C10 C 0.215575930 1.188941540 0.878208710 C11 C 0.205319870 1.338125220 0.860607480 C12 C 0.172234100 1.391033340 0.868906310 C13 C 0.150540380 1.287712090 0.895316420 C14 C 0.111560620 0.967316320 0.911446990 C15 C 0.082898790 0.991803250 0.941979330 C16 C 0.053126020 0.951020620 0.923677660 C17 C 0.050541230 0.884279380 0.874334010 C18 C 0.079282670 0.859299280 0.843386850 C19 C 0.110075070 0.904236000 0.864412230 C20 C 0.127412780 1.080288690 0.990096640 C21 C 0.092605670 1.060974920 0.990140040 C22 C 0.074825760 1.105653710 1.031345480 C23 C 0.090826520 1.171324800 1.074222080 C24 C 0.125850700 1.191121910 1.074449520 C25 C 0.143469490 1.142223410 1.030106200 C26 C 0.141106870 1.254830520 1.116173460 C27 C 0.123984780 1.304153500 1.160639580 C28 C 0.074041490 1.218510140 1.116931060 C29 C 0.076509770 0.794589470 0.795647420 C30 C 0.046081710 0.749133630 0.774088040 C31 C 0.021035490 0.840886160 0.853920810 C32 C 0.187208320 0.502589870 0.996490230 C33 C 0.213523350 0.394184840 0.999950890 C34 C 0.246269890 0.590160390 0.954008650 C35 C 0.162551570 1.535732750 0.851708160 C36 C 0.183789940 1.640145560 0.825355410 C37 C 0.226038860 1.437900780 0.835210790 H1 H 0.247078730 0.874046370 0.910490230 H2 H 0.140220430 0.720138020 0.986674930 H3 H 0.240428210 1.152769280 0.871433380 H4 H 0.125773270 1.325203770 0.901847390 H5 H 0.031228050 0.968198740 0.945855430 H6 H 0.131773230 0.886462020 0.841879940 H7 H 0.048655530 1.092385480 1.032324720 H8 H 0.169605480 1.156115790 1.029595930 H9 H -0.001598710 0.855300640 0.874308400 H10 H 0.097749410 0.775516240 0.772305280 H11 H 0.167162800 1.270069150 1.116731010 H12 H 0.047922740 1.208061820 1.120029330 H13 H 0.077236340 1.314130650 1.187855100 H14 H -0.002391690 0.746910540 0.792742960 H15 H 0.231074410 1.649927070 0.800503160 H16 H 0.251082010 1.407985680 0.827383390 H17 H 0.137981980 1.576224740 0.857687890 H18 H 0.261466290 0.376416810 0.978961440 H19 H 0.269982650 0.615991630 0.938369360 H20 H 0.164479130 0.466054840 1.013274090 N1 N 0.019320300 0.778364100 0.807393330 N2 N 0.089723120 1.279902590 1.156728780 N3 N 0.242605390 0.451617630 0.976858720 N4 N 0.215735500 1.577606480 0.819078900 O1 O 0.134786760 1.361507280 1.199438770 O2 O 0.040718220 0.691313150 0.732674090 O3 O 0.213888420 0.265129210 1.019371300 O4 O 0.177985830 1.769636820 0.808546540 #END data_SH1_01655 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.1869 _cell_length_b 28.1869 _cell_length_c 19.0826 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417088680 0.483624540 0.233729060 C2 C 0.425408690 0.479940420 0.154488820 C3 C 0.461621660 0.445074420 0.139682510 C4 C 0.474617650 0.436124990 0.072000670 C5 C 0.452243790 0.461384330 0.016189940 C6 C 0.415766750 0.496525260 0.030692340 C7 C 0.403353820 0.504635550 0.102882680 C8 C 0.452416640 0.447142320 0.262584940 C9 C 0.478157350 0.424988720 0.205872860 C10 C 0.511582470 0.391221430 0.219973240 C11 C 0.520864380 0.378018510 0.290901290 C12 C 0.495096360 0.400163330 0.348251010 C13 C 0.460250630 0.435540880 0.330610300 C14 C 0.424913400 0.533782000 0.262659320 C15 C 0.382429630 0.550638860 0.296934160 C16 C 0.381649750 0.594754750 0.326541320 C17 C 0.422971460 0.623982520 0.323394690 C18 C 0.465859250 0.607252110 0.288989190 C19 C 0.464848440 0.560513590 0.258612910 C20 C 0.365607910 0.473633930 0.255167520 C21 C 0.346114160 0.513808840 0.292344500 C22 C 0.300462580 0.512420000 0.316279540 C23 C 0.272245000 0.471133560 0.304332300 C24 C 0.291625330 0.430563120 0.266957370 C25 C 0.339906450 0.433802480 0.242826670 C26 C 0.263990600 0.390753980 0.255659430 C27 C 0.215880710 0.386878480 0.279269350 C28 C 0.225846450 0.467803260 0.327371990 C29 C 0.505685410 0.635841430 0.286240050 C30 C 0.507362720 0.682446110 0.316158030 C31 C 0.424170870 0.668906200 0.352476210 C32 C 0.394326120 0.520793180 -0.023745900 C33 C 0.406208250 0.513207920 -0.095902510 C34 C 0.464009250 0.453757830 -0.053258580 C35 C 0.504356700 0.387114250 0.416755350 C36 C 0.538896490 0.351987010 0.435331370 C37 C 0.554292780 0.344066580 0.308190590 H1 H 0.501719050 0.410114110 0.059487350 H2 H 0.376222000 0.530711030 0.114692920 H3 H 0.531401750 0.374047770 0.178323760 H4 H 0.440688600 0.452438070 0.372695450 H5 H 0.350187750 0.608246580 0.352586890 H6 H 0.496506000 0.547444050 0.232732880 H7 H 0.284985490 0.542122590 0.344345000 H8 H 0.354957910 0.403885670 0.214861750 H9 H 0.393848890 0.684197410 0.379099040 H10 H 0.537788550 0.623726780 0.260762390 H11 H 0.278071850 0.360366060 0.227900060 H12 H 0.208561580 0.496321960 0.355631590 H13 H 0.166161860 0.426397690 0.332443460 H14 H 0.464099080 0.728493060 0.370180540 H15 H 0.586844660 0.307437970 0.387558270 H16 H 0.575120410 0.325775400 0.268839530 H17 H 0.485377960 0.403377470 0.459824800 H18 H 0.451221120 0.472221960 -0.155423850 H19 H 0.490773690 0.428253470 -0.068841220 H20 H 0.367136680 0.547018080 -0.013524470 N1 N 0.463537850 0.695630350 0.348740880 N2 N 0.200119000 0.428527900 0.315387790 N3 N 0.442381530 0.478036380 -0.104705550 N4 N 0.562290140 0.332337520 0.375374460 O1 O 0.188291140 0.353769880 0.272376250 O2 O 0.540258530 0.710670900 0.316918670 O3 O 0.389789530 0.532381380 -0.147957850 O4 O 0.550011490 0.337704830 0.493510150 #END data_SH1_01656 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.9206 _cell_length_b 11.8144 _cell_length_c 33.1146 _cell_angle_alpha 90.0 _cell_angle_beta 115.501 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243257960 0.883535040 0.132753510 C2 C 0.280775150 0.828583350 0.107973280 C3 C 0.237827980 0.746806280 0.075883290 C4 C 0.261389030 0.687717280 0.050055720 C5 C 0.328523350 0.707264690 0.054982140 C6 C 0.372037950 0.789442300 0.087209200 C7 C 0.344811820 0.849479660 0.113603750 C8 C 0.174308080 0.824403670 0.111388270 C9 C 0.172633130 0.744252150 0.077972200 C10 C 0.115641780 0.682011460 0.054724890 C11 C 0.057942450 0.696682950 0.063648320 C12 C 0.059259120 0.777194740 0.097232960 C13 C 0.120518320 0.840676740 0.120799450 C14 C 0.279519330 0.868413070 0.183665590 C15 C 0.293896680 0.977364970 0.205620850 C16 C 0.326167010 0.983428210 0.251220990 C17 C 0.345510940 0.881693180 0.276941130 C18 C 0.331203230 0.771734330 0.255074500 C19 C 0.297108610 0.769950120 0.206958330 C20 C 0.238441500 1.012751080 0.127982670 C21 C 0.268745570 1.065748470 0.171524240 C22 C 0.269942630 1.181018020 0.174996390 C23 C 0.241143710 1.248517820 0.135431530 C24 C 0.210555080 1.195771330 0.091494600 C25 C 0.210576030 1.074031950 0.089652480 C26 C 0.182813260 1.261929910 0.053388380 C27 C 0.182323010 1.383174290 0.054553880 C28 C 0.240968440 1.365487230 0.136975900 C29 C 0.350150000 0.673723140 0.280298170 C30 C 0.384118430 0.673806980 0.328202720 C31 C 0.378265700 0.882836230 0.323166920 C32 C 0.436977450 0.807717140 0.091717330 C33 C 0.464951490 0.748790320 0.065754050 C34 C 0.354971550 0.649870280 0.029731380 C35 C 0.003098940 0.790756190 0.105612320 C36 C -0.058301500 0.728351020 0.082504590 C37 C -0.001045510 0.635955970 0.041130820 H1 H 0.230143630 0.625832970 0.025711770 H2 H 0.376534290 0.911092620 0.137805770 H3 H 0.113090820 0.621259910 0.029457670 H4 H 0.122428550 0.901104830 0.145964600 H5 H 0.337553330 1.064205770 0.268519370 H6 H 0.286025460 0.688713930 0.190072590 H7 H 0.292399140 1.222891980 0.207302360 H8 H 0.187977690 1.033218900 0.057174140 H9 H 0.390907210 0.960902500 0.342201440 H10 H 0.339735470 0.591455380 0.264353460 H11 H 0.159923900 1.223520570 0.020525140 H12 H 0.262651440 1.411817920 0.168252730 H13 H 0.213626060 1.512502780 0.100659730 H14 H 0.419853010 0.787444150 0.380362360 H15 H -0.097556610 0.606639250 0.033557200 H16 H -0.006477230 0.574218220 0.015598990 H17 H 0.003550520 0.850450730 0.130539060 H18 H 0.437265860 0.627533090 0.016434230 H19 H 0.326128640 0.587217820 0.004949140 H20 H 0.469777830 0.868690990 0.115601980 N1 N 0.395873300 0.785811660 0.346514900 N2 N 0.213524770 1.426873600 0.099215210 N3 N 0.418308200 0.669958240 0.035071600 N4 N -0.054561000 0.651493820 0.050207080 O1 O 0.159476320 1.449838840 0.023355230 O2 O 0.403147060 0.593270290 0.353788790 O3 O 0.521156510 0.757841300 0.066824980 O4 O -0.110676040 0.733160700 0.087050190 #END data_SH1_01657 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 42.883 _cell_length_b 12.2824 _cell_length_c 13.269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365478820 0.178932730 0.791339190 C2 C 0.358400750 0.056811710 0.798996700 C3 C 0.369219110 0.000916500 0.709793300 C4 C 0.365233520 -0.109008810 0.700935590 C5 C 0.350350750 -0.168068780 0.780170590 C6 C 0.339403240 -0.112361270 0.870175510 C7 C 0.344165800 0.003499710 0.875830190 C8 C 0.381492060 0.186798130 0.688243420 C9 C 0.383360540 0.080510050 0.641978230 C10 C 0.396848430 0.068927510 0.549333780 C11 C 0.409046360 0.162270450 0.498729160 C12 C 0.407248310 0.269503830 0.544829550 C13 C 0.392811920 0.277345380 0.642508150 C14 C 0.336321260 0.250639020 0.799970140 C15 C 0.339545710 0.326035120 0.882898950 C16 C 0.316111430 0.397804290 0.904085040 C17 C 0.288508180 0.397790980 0.843900460 C18 C 0.285099790 0.322146860 0.760309870 C19 C 0.310456740 0.248187010 0.741126020 C20 C 0.385701400 0.221462050 0.878167850 C21 C 0.369782400 0.308166520 0.930784600 C22 C 0.383707080 0.357857220 1.011140870 C23 C 0.413995770 0.323616720 1.042661900 C24 C 0.430159810 0.236408610 0.990068160 C25 C 0.414484620 0.186717890 0.905874180 C26 C 0.459486980 0.203863140 1.021221970 C27 C 0.475453260 0.252327000 1.104828900 C28 C 0.429175680 0.371011380 1.123477610 C29 C 0.258271230 0.322817000 0.702489740 C30 C 0.232793000 0.395793560 0.720433570 C31 C 0.264070860 0.468632800 0.861932340 C32 C 0.325016190 -0.170329700 0.946465350 C33 C 0.320069860 -0.285633290 0.942188620 C34 C 0.345706130 -0.279359980 0.775192440 C35 C 0.419136450 0.359371330 0.495177210 C36 C 0.433582440 0.353170750 0.397952800 C37 C 0.422937210 0.155280170 0.404892710 H1 H 0.373148780 -0.152903770 0.634708930 H2 H 0.336154490 0.046407130 0.942393690 H3 H 0.398542140 -0.010005100 0.512962090 H4 H 0.391262040 0.356661550 0.678046760 H5 H 0.317958240 0.455253880 0.965953150 H6 H 0.308326310 0.191182660 0.679102960 H7 H 0.372245020 0.423171110 1.051930910 H8 H 0.426185420 0.121559460 0.865739450 H9 H 0.264624230 0.527688180 0.922583380 H10 H 0.255501280 0.266859770 0.640100510 H11 H 0.471719530 0.139034970 0.982600480 H12 H 0.418869820 0.436468950 1.166945320 H13 H 0.468609830 0.372318750 1.210774640 H14 H 0.220589180 0.518997670 0.817843940 H15 H 0.444349200 0.238578120 0.290304430 H16 H 0.425269240 0.078702120 0.365036240 H17 H 0.417916580 0.439547530 0.528823370 H18 H 0.328327890 -0.414354210 0.846576200 H19 H 0.353116820 -0.327356620 0.710985760 H20 H 0.316783200 -0.129655420 1.013770660 N1 N 0.238374940 0.466824890 0.804090260 N2 N 0.457665830 0.337152830 1.151488110 N3 N 0.331632680 -0.332841630 0.850859020 N4 N 0.434216870 0.244449780 0.359032860 O1 O 0.501173610 0.230491720 1.138911360 O2 O 0.208158740 0.403727630 0.674750670 O3 O 0.307746230 -0.344964720 1.004457020 O4 O 0.444814110 0.426393930 0.347287940 #END data_SH1_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 30.5551 _cell_length_b 12.8159 _cell_length_c 21.915 _cell_angle_alpha 90.0 _cell_angle_beta 125.3346 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152723540 0.502228090 0.775217170 C2 C 0.131781460 0.601083690 0.789768170 C3 C 0.126404710 0.583800610 0.850294440 C4 C 0.108264730 0.662161310 0.872538200 C5 C 0.094698110 0.760915820 0.835676340 C6 C 0.100009170 0.778883110 0.774716610 C7 C 0.119301300 0.693807220 0.753417930 C8 C 0.158728460 0.426658280 0.833893060 C9 C 0.142908600 0.476996520 0.877317000 C10 C 0.145162080 0.423395820 0.932949720 C11 C 0.163203480 0.317651290 0.947833420 C12 C 0.179189690 0.266476760 0.904357450 C13 C 0.176070690 0.326344000 0.846373820 C14 C 0.115224870 0.461509440 0.694864600 C15 C 0.143253700 0.456313860 0.659838320 C16 C 0.117170870 0.421952850 0.587802840 C17 C 0.062210380 0.391304930 0.547516120 C18 C 0.033742100 0.396318080 0.582407600 C19 C 0.063028170 0.433079330 0.658399730 C20 C 0.205161960 0.519689490 0.782342580 C21 C 0.198324800 0.491943140 0.713403120 C22 C 0.240285960 0.501607770 0.707548500 C23 C 0.290768910 0.539202540 0.769816150 C24 C 0.297948780 0.567276980 0.839379830 C25 C 0.252498230 0.555654820 0.842685060 C26 C 0.347007500 0.603621010 0.899344570 C27 C 0.392688590 0.615717710 0.897107200 C28 C 0.334577770 0.550550100 0.766994500 C29 C -0.019482490 0.366443020 0.542894890 C30 C -0.049289100 0.329670560 0.467240070 C31 C 0.033858180 0.355916470 0.474514410 C32 C 0.086754390 0.874814770 0.739388400 C33 C 0.067490810 0.960392930 0.759795980 C34 C 0.076144490 0.842942340 0.855869080 C35 C 0.196606460 0.164040060 0.919234720 C36 C 0.199979960 0.103220480 0.976697020 C37 C 0.166285070 0.259723530 1.003443680 H1 H 0.103868040 0.651169080 0.917846430 H2 H 0.123520690 0.705783500 0.708073540 H3 H 0.133506370 0.459419980 0.966369210 H4 H 0.187827190 0.289463990 0.813376480 H5 H 0.137315000 0.417322090 0.560220880 H6 H 0.042449890 0.437352910 0.685328970 H7 H 0.236189970 0.481294500 0.656390070 H8 H 0.257109930 0.576201390 0.894115900 H9 H 0.051884660 0.349653710 0.444201900 H10 H -0.041038970 0.369868010 0.568345850 H11 H 0.352776720 0.624733290 0.951371760 H12 H 0.332827350 0.531511930 0.717444700 H13 H 0.413467720 0.594196620 0.823863960 H14 H -0.038277800 0.301770210 0.384501920 H15 H 0.185534600 0.118530370 1.057063430 H16 H 0.155178080 0.291591990 1.038513010 H17 H 0.208596070 0.125223430 0.887205960 H18 H 0.050117900 0.994659710 0.835369140 H19 H 0.070965110 0.836459210 0.900642750 H20 H 0.090561920 0.889004910 0.693958380 N1 N -0.017820910 0.327589820 0.437959970 N2 N 0.381594310 0.586119550 0.826428570 N3 N 0.063677350 0.935010920 0.820208450 N4 N 0.183412660 0.160380070 1.016226840 O1 O 0.437637720 0.646816110 0.946160220 O2 O -0.096055070 0.301412750 0.427091200 O3 O 0.054647880 1.047912240 0.732833470 O4 O 0.214630200 0.012871280 0.994744890 #END data_SH1_01659 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.9409 _cell_length_b 15.165 _cell_length_c 13.9837 _cell_angle_alpha 90.0 _cell_angle_beta 49.9917 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296215500 0.218775170 0.583554270 C2 C 0.252455060 0.266154950 0.709081010 C3 C 0.298591330 0.261874430 0.749603710 C4 C 0.270436470 0.300106640 0.859724700 C5 C 0.195353400 0.344165640 0.934241240 C6 C 0.148589300 0.348742600 0.894052120 C7 C 0.180899090 0.307420590 0.777304080 C8 C 0.372259010 0.186984300 0.556733600 C9 C 0.371953690 0.213400780 0.656312620 C10 C 0.434443140 0.191743740 0.651164090 C11 C 0.499834180 0.142997700 0.547040610 C12 C 0.500552820 0.116184320 0.446471520 C13 C 0.433289370 0.140630750 0.456351270 C14 C 0.247676410 0.143724520 0.587776400 C15 C 0.237287020 0.158765140 0.496996930 C16 C 0.195595330 0.099598610 0.485063860 C17 C 0.162484920 0.023053680 0.562651840 C18 C 0.172705020 0.007477050 0.654219080 C19 C 0.217110840 0.071806580 0.663120250 C20 C 0.312459120 0.278257460 0.480639700 C21 C 0.276953190 0.241146000 0.431396380 C22 C 0.284268860 0.283768230 0.338410430 C23 C 0.327092010 0.364970620 0.290407770 C24 C 0.362988770 0.402718630 0.339509070 C25 C 0.353581930 0.355230750 0.437418510 C26 C 0.404328990 0.481403630 0.292367350 C27 C 0.414311690 0.529606560 0.194967070 C28 C 0.336333800 0.410906060 0.196376460 C29 C 0.140399600 -0.066870840 0.728891440 C30 C 0.096028570 -0.131608740 0.721394250 C31 C 0.119779020 -0.038987300 0.554548950 C32 C 0.075942660 0.391566260 0.966930400 C33 C 0.042820410 0.433064770 1.083367980 C34 C 0.163991910 0.383982970 1.046470120 C35 C 0.564180590 0.068997220 0.346047300 C36 C 0.631632340 0.044068480 0.334585050 C37 C 0.564613840 0.119305300 0.537007350 H1 H 0.303936600 0.297815920 0.892247100 H2 H 0.146854870 0.310176140 0.745840010 H3 H 0.435655190 0.210798550 0.724744780 H4 H 0.432789910 0.121198770 0.382231210 H5 H 0.186943520 0.109371900 0.417605610 H6 H 0.225332200 0.061290780 0.730890220 H7 H 0.258157950 0.257280910 0.299827430 H8 H 0.379958470 0.382381310 0.475166050 H9 H 0.109277550 -0.032678220 0.488987810 H10 H 0.147666260 -0.079089140 0.797328570 H11 H 0.431272330 0.510066830 0.328258580 H12 H 0.311577650 0.387643190 0.154386120 H13 H 0.383383870 0.520373330 0.084133820 H14 H 0.058096640 -0.155490850 0.622159040 H15 H 0.672516620 0.056356490 0.431412370 H16 H 0.569042650 0.136505120 0.607568420 H17 H 0.565304330 0.048718860 0.270704120 H18 H 0.070686120 0.453958630 1.196751770 H19 H 0.194765110 0.383778080 1.083529420 H20 H 0.040666620 0.395355080 0.937874100 N1 N 0.089299450 -0.110392900 0.628723410 N2 N 0.376917020 0.487165430 0.153009580 N3 N 0.093200620 0.424972870 1.114669920 N4 N 0.625316950 0.073439620 0.437984090 O1 O 0.449296150 0.599161120 0.146351710 O2 O 0.064965200 -0.199262370 0.782019410 O3 O -0.020239760 0.472471410 1.155062970 O4 O 0.690755960 0.002757210 0.250902390 #END data_SH1_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 43.3353 _cell_length_b 19.35 _cell_length_c 13.8412 _cell_angle_alpha 90.0 _cell_angle_beta 47.6079 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362265530 1.174448020 0.979601000 C2 C 0.385467660 1.110015540 0.966486770 C3 C 0.399835560 1.120196610 1.034087870 C4 C 0.421360280 1.068938650 1.034776740 C5 C 0.429534200 1.005455950 0.968441930 C6 C 0.415168470 0.994837940 0.900199790 C7 C 0.392626550 1.050439120 0.902410990 C8 C 0.364920420 1.222503900 1.061900430 C9 C 0.387251440 1.189075100 1.092520260 C10 C 0.393226230 1.222919550 1.165408960 C11 C 0.377299090 1.291318690 1.210969800 C12 C 0.354793120 1.325291410 1.180533800 C13 C 0.349339180 1.287419200 1.103416820 C14 C 0.381386730 1.205707760 0.847515140 C15 C 0.350614400 1.208348060 0.836183960 C16 C 0.361116570 1.234499310 0.725621210 C17 C 0.402570790 1.259126170 0.621712540 C18 C 0.433706890 1.256636560 0.632430330 C19 C 0.421067700 1.228602630 0.750910180 C20 C 0.317285610 1.159545860 1.042501760 C21 C 0.311363400 1.180079190 0.955579020 C22 C 0.273368140 1.171300240 0.992534120 C23 C 0.239669060 1.141785560 1.117220660 C24 C 0.245397360 1.120998490 1.205223320 C25 C 0.286025640 1.131348490 1.161682070 C26 C 0.212554670 1.092456220 1.325758780 C27 C 0.171908490 1.081751020 1.370775570 C28 C 0.200571600 1.131704020 1.159610020 C29 C 0.473765230 1.280627450 0.531227320 C30 C 0.486921840 1.308691610 0.412594620 C31 C 0.414904970 1.286118960 0.507668240 C32 C 0.423255310 0.933162050 0.836250510 C33 C 0.445636150 0.877250290 0.832969870 C34 C 0.451169910 0.951853690 0.965953130 C35 C 0.339493410 1.391542720 1.225150780 C36 C 0.344614160 1.430042300 1.301997430 C37 C 0.382438230 1.327972930 1.285068230 H1 H 0.432489250 1.075296890 1.084825650 H2 H 0.381671020 1.043442280 0.852049700 H3 H 0.409890510 1.198956130 1.189750030 H4 H 0.332635870 1.311931150 1.079754760 H5 H 0.338583340 1.237051760 0.714688940 H6 H 0.443870650 1.226329420 0.760633640 H7 H 0.268111750 1.186295460 0.929049640 H8 H 0.290874410 1.116160790 1.226020520 H9 H 0.393764580 1.289948900 0.491369290 H10 H 0.497173650 1.279012540 0.538221730 H11 H 0.216487020 1.076809090 1.391992600 H12 H 0.193527070 1.145672810 1.100431220 H13 H 0.140902770 1.096607730 1.307650090 H14 H 0.462877570 1.328601660 0.328304080 H15 H 0.371033550 1.418721810 1.380842310 H16 H 0.398794540 1.306679730 1.312294320 H17 H 0.322699590 1.417295210 1.203046420 H18 H 0.474288050 0.853704220 0.901448960 H19 H 0.463006420 0.955293520 1.014163930 H20 H 0.412700820 0.924729440 0.785167460 N1 N 0.454114040 1.308916410 0.411499820 N2 N 0.169436760 1.103811140 1.277402770 N3 N 0.458416300 0.892691440 0.902764200 N4 N 0.367119120 1.392251880 1.326635770 O1 O 0.140796550 1.057206610 1.474397630 O2 O 0.521178590 1.331238720 0.317383920 O3 O 0.454548790 0.820892040 0.780087680 O4 O 0.332563690 1.488391660 1.346444730 #END data_SH1_01661 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.923 _cell_length_b 19.9746 _cell_length_c 33.6114 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606669450 0.391772670 0.897677640 C2 C 0.551380880 0.343442970 0.921577430 C3 C 0.463847110 0.360943140 0.917098610 C4 C 0.403509960 0.324172440 0.935995510 C5 C 0.427474850 0.268522030 0.960122700 C6 C 0.515452600 0.250609400 0.964767830 C7 C 0.576574110 0.290937340 0.944234120 C8 C 0.541361870 0.438735230 0.879076200 C9 C 0.457711530 0.419290960 0.891071590 C10 C 0.389794490 0.454610770 0.877809460 C11 C 0.402014450 0.510676220 0.852097100 C12 C 0.486022200 0.530539870 0.839899580 C13 C 0.555470110 0.491690060 0.854696680 C14 C 0.671856410 0.428418850 0.923253710 C15 C 0.755555540 0.415413410 0.908562750 C16 C 0.823380820 0.443339060 0.927105560 C17 C 0.811015280 0.485328920 0.960984400 C18 C 0.726957080 0.498646320 0.975936580 C19 C 0.657611200 0.468023280 0.955345740 C20 C 0.662079690 0.356475150 0.866805230 C21 C 0.749569310 0.371357770 0.873998240 C22 C 0.810000610 0.344847630 0.849834910 C23 C 0.786177940 0.302470250 0.817537290 C24 C 0.698246190 0.287271050 0.810115310 C25 C 0.637019470 0.316454770 0.836427340 C26 C 0.675854990 0.246163100 0.778756120 C27 C 0.735880930 0.216661740 0.752261280 C28 C 0.844685150 0.274280300 0.792159790 C29 C 0.715676970 0.539390410 1.008767540 C30 C 0.783903720 0.570296580 1.029646980 C31 C 0.877361030 0.514896890 0.980890740 C32 C 0.537983630 0.196622070 0.988207500 C33 C 0.478064220 0.155911690 1.008869300 C34 C 0.369069370 0.229591400 0.979923330 C35 C 0.497159340 0.584914720 0.814985940 C36 C 0.428829060 0.624176310 0.799961570 C37 C 0.335569890 0.548199910 0.837786230 H1 H 0.337337070 0.336280740 0.933114910 H2 H 0.642482250 0.278319460 0.947350240 H3 H 0.326321040 0.441031200 0.886381780 H4 H 0.618575000 0.505767650 0.845916030 H5 H 0.886888950 0.434353010 0.916660140 H6 H 0.594470290 0.477385440 0.966075630 H7 H 0.876142750 0.355253120 0.854603350 H8 H 0.571141760 0.305680090 0.831344080 H9 H 0.942034500 0.507712780 0.971804340 H10 H 0.653377750 0.549625850 1.020133620 H11 H 0.610587520 0.234533380 0.772972910 H12 H 0.911508430 0.282905350 0.795488630 H13 H 0.863767350 0.214145020 0.743576600 H14 H 0.912849470 0.575630330 1.027084940 H15 H 0.299873180 0.627904670 0.803296040 H16 H 0.270925660 0.536980210 0.845347770 H17 H 0.559418480 0.600117790 0.805729570 H18 H 0.350195460 0.149283150 1.016821990 H19 H 0.302222360 0.239322870 0.978138070 H20 H 0.603285430 0.182863680 0.991861960 N1 N 0.863886250 0.554182490 1.012684350 N2 N 0.820488600 0.234585110 0.762014740 N3 N 0.393400910 0.177525100 1.002426000 N4 N 0.348906980 0.600696290 0.813632080 O1 O 0.723565700 0.179884990 0.723803800 O2 O 0.781553380 0.606901870 1.058750200 O3 O 0.490506770 0.107412370 1.030225720 O4 O 0.431053290 0.672844470 0.777967630 #END data_SH1_01662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 30.4157 _cell_length_b 30.4157 _cell_length_c 30.4157 _cell_angle_alpha 119.1304 _cell_angle_beta 119.1304 _cell_angle_gamma 119.1304 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796420890 0.026263080 0.580357250 C2 C 0.677565390 -0.081029380 0.432328210 C3 C 0.750010400 -0.027634240 0.452648880 C4 C 0.664572740 -0.106794730 0.334366260 C5 C 0.503743420 -0.242189440 0.191021110 C6 C 0.430036240 -0.296624050 0.169722540 C7 C 0.525126650 -0.209122120 0.297889110 C8 C 0.944458460 0.146617310 0.687365160 C9 C 0.913434380 0.111754870 0.608811910 C10 C 1.029914030 0.204813780 0.683475470 C11 C 1.181992470 0.336300690 0.839135640 C12 C 1.214080720 0.372110660 0.918935050 C13 C 1.087390470 0.270461940 0.835177490 C14 C 0.826148060 0.103845840 0.657376330 C15 C 0.788164750 0.061885750 0.664495860 C16 C 0.806148800 0.118555360 0.729033990 C17 C 0.862568030 0.219207220 0.789209880 C18 C 0.901044590 0.261951260 0.782455540 C19 C 0.880022560 0.199128340 0.713298840 C20 C 0.737467810 -0.064425300 0.544315610 C21 C 0.733857120 -0.041157330 0.595259580 C22 C 0.684734240 -0.111809690 0.574246890 C23 C 0.637133060 -0.208488060 0.501821600 C24 C 0.640457890 -0.232442550 0.450252900 C25 C 0.693185880 -0.155380300 0.475102900 C26 C 0.594087750 -0.326321970 0.380220360 C27 C 0.541258730 -0.403970920 0.354492560 C28 C 0.586357210 -0.282840560 0.477608180 C29 C 0.955611470 0.359519980 0.841082580 C30 C 0.977272870 0.423161290 0.910305480 C31 C 0.883031290 0.279948220 0.855793650 C32 C 0.274202580 -0.427875620 0.030433730 C33 C 0.177720190 -0.516448300 -0.098399330 C34 C 0.411782250 -0.326740480 0.067478950 C35 C 1.361773970 0.499729380 1.069684530 C36 C 1.489298370 0.602204830 1.154902030 C37 C 1.304178320 0.434394060 0.920224580 H1 H 0.716229980 -0.069092390 0.346690010 H2 H 0.472134160 -0.247998730 0.284106910 H3 H 1.009630540 0.181149830 0.627052650 H4 H 1.109153440 0.295358390 0.892833920 H5 H 0.778442490 0.088796650 0.735780530 H6 H 0.908104110 0.229724020 0.707239660 H7 H 0.680932310 -0.096212820 0.611468290 H8 H 0.696462410 -0.171883020 0.437410990 H9 H 0.857317540 0.254279900 0.865674910 H10 H 0.984597100 0.392060680 0.836639370 H11 H 0.596112720 -0.344922820 0.341410320 H12 H 0.580116520 -0.271532760 0.512323690 H13 H 0.505194680 -0.427173440 0.391863080 H14 H 0.950932810 0.418321980 0.960046300 H15 H 1.534884960 0.628497340 1.125092520 H16 H 1.290749410 0.416492370 0.869826490 H17 H 1.386890470 0.527412940 1.130129980 H18 H 0.194301190 -0.514897490 -0.155927210 H19 H 0.457035930 -0.294591220 0.073156130 H20 H 0.218212590 -0.469378610 0.013373010 N1 N 0.936310520 0.374375230 0.911482790 N2 N 0.542240540 -0.373145940 0.409151050 N3 N 0.260784450 -0.453673580 -0.066046510 N4 N 1.446063560 0.557254460 1.066566780 O1 O 0.497788810 -0.489001170 0.294324360 O2 O 1.024278300 0.509767600 0.965471930 O3 O 0.039863720 -0.633303070 -0.225938820 O4 O 1.623603200 0.717477030 1.287429830 #END data_SH1_01663 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 24.9603 _cell_length_b 8.9083 _cell_length_c 17.5125 _cell_angle_alpha 90.0 _cell_angle_beta 94.2616 _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 0.113062640 0.463605140 0.249691010 C2 C 0.054696060 0.515304030 0.253317920 C3 C 0.037476840 0.493681750 0.329512270 C4 C -0.013449990 0.532515500 0.345435680 C5 C -0.049418480 0.594393160 0.286455280 C6 C -0.032368630 0.616485300 0.209633820 C7 C 0.021688100 0.573767490 0.195815590 C8 C 0.127329760 0.410154200 0.331944900 C9 C 0.081953880 0.429304410 0.377659610 C10 C 0.085981960 0.388601470 0.453071610 C11 C 0.135179390 0.327231510 0.486280940 C12 C 0.181017580 0.307628440 0.440622480 C13 C 0.174706710 0.352247360 0.361457000 C14 C 0.119842290 0.341381500 0.189487830 C15 C 0.157038570 0.390391600 0.135203070 C16 C 0.168926170 0.298197420 0.076467260 C17 C 0.144424450 0.153563500 0.069133930 C18 C 0.106951740 0.103473230 0.123557540 C19 C 0.095773090 0.204824020 0.184397610 C20 C 0.150374480 0.587612930 0.224004550 C21 C 0.175733050 0.541169930 0.156337090 C22 C 0.210718380 0.635275300 0.123710680 C23 C 0.222003450 0.779355550 0.156830550 C24 C 0.196632860 0.826863910 0.224933910 C25 C 0.160093560 0.723565630 0.257107190 C26 C 0.207837090 0.966649840 0.256545440 C27 C 0.244076370 1.070963740 0.225339190 C28 C 0.257057920 0.879093080 0.126197460 C29 C 0.083448410 -0.036822380 0.115937510 C30 C 0.094071980 -0.139213750 0.055776190 C31 C 0.154998830 0.055685860 0.010829160 C32 C -0.067523950 0.676483840 0.152928040 C33 C -0.121460540 0.719650080 0.165591010 C34 C -0.101390530 0.635643980 0.299362120 C35 C 0.228481260 0.248097920 0.473349180 C36 C 0.235518480 0.203053200 0.552016500 C37 C 0.141494650 0.284142000 0.562282960 H1 H -0.027364510 0.517402750 0.402195540 H2 H 0.035104890 0.589441660 0.138868410 H3 H 0.052491380 0.401841630 0.488640840 H4 H 0.208462550 0.338446250 0.326525160 H5 H 0.196727420 0.332353410 0.034936540 H6 H 0.067923280 0.169386180 0.225518580 H7 H 0.230290810 0.603064800 0.072878320 H8 H 0.140803260 0.757072420 0.307901770 H9 H 0.182383160 0.083735270 -0.032211990 H10 H 0.055507290 -0.075190260 0.156137580 H11 H 0.189169610 1.003104290 0.307227510 H12 H 0.277722130 0.853013970 0.075560310 H13 H 0.292648410 1.086285990 0.135720120 H14 H 0.139347990 -0.150690420 -0.037569890 H15 H 0.192507730 0.195457980 0.647735350 H16 H 0.109467730 0.294742160 0.600458860 H17 H 0.262837600 0.233038970 0.439872010 H18 H -0.172365030 0.723485220 0.252766570 H19 H -0.117445580 0.623130150 0.354827290 H20 H -0.055236960 0.693394130 0.095561830 N1 N 0.131372240 -0.079727230 0.005320690 N2 N 0.266921490 1.013937140 0.158544910 N3 N -0.134364990 0.693581420 0.242800600 N4 N 0.188241170 0.226739340 0.592017180 O1 O 0.256957400 1.196422590 0.248152790 O2 O 0.075824870 -0.264878160 0.043403420 O3 O -0.155819690 0.773345200 0.120272190 O4 O 0.275234790 0.149553290 0.586885200 #END data_SH1_01664 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1698 _cell_length_b 12.7397 _cell_length_c 20.0794 _cell_angle_alpha 70.8074 _cell_angle_beta 114.8521 _cell_angle_gamma 73.0678 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689716590 0.354129580 0.330640680 C2 C 0.611819630 0.484157220 0.247990280 C3 C 0.464219810 0.547607090 0.212514340 C4 C 0.375084800 0.665314910 0.138513190 C5 C 0.428621260 0.724984740 0.096614140 C6 C 0.577054140 0.661702920 0.131945440 C7 C 0.666554900 0.537799640 0.210041740 C8 C 0.570840650 0.350109610 0.338566890 C9 C 0.439128040 0.465529490 0.267980300 C10 C 0.318993470 0.481826680 0.262512820 C11 C 0.324494780 0.384342310 0.326825530 C12 C 0.456683130 0.267919990 0.398053990 C13 C 0.580229220 0.255397690 0.400861330 C14 C 0.769428240 0.240574630 0.326966560 C15 C 0.916339810 0.170787490 0.395883390 C16 C 1.006846050 0.065552750 0.404558470 C17 C 0.955411850 0.025148260 0.345254260 C18 C 0.807681720 0.094909650 0.275735900 C19 C 0.716680580 0.205126740 0.269393330 C20 C 0.806786760 0.341702490 0.409032240 C21 C 0.939216900 0.232714210 0.446133320 C22 C 1.057993900 0.203994780 0.516895280 C23 C 1.050374460 0.282177250 0.553796710 C24 C 0.917454810 0.392021460 0.516806950 C25 C 0.795393100 0.418174830 0.442279830 C26 C 0.911237500 0.467123990 0.553041660 C27 C 1.031563550 0.442611100 0.627188390 C28 C 1.167236980 0.257569440 0.625374980 C29 C 0.758953840 0.054962430 0.218654910 C30 C 0.847907360 -0.054458610 0.223931700 C31 C 1.042278610 -0.080643350 0.351004590 C32 C 0.627815380 0.720328270 0.090851900 C33 C 0.540377270 0.843575960 0.013093920 C34 C 0.343198850 0.843980430 0.021584670 C35 C 0.460852580 0.174108420 0.460000890 C36 C 0.339026470 0.184858650 0.458288300 C37 C 0.206197950 0.395787990 0.324488530 H1 H 0.263793030 0.714979710 0.110555910 H2 H 0.777547060 0.489178000 0.237328490 H3 H 0.218747730 0.567627190 0.210145520 H4 H 0.679743340 0.169221870 0.453506960 H5 H 1.117661830 0.011484880 0.455762470 H6 H 0.606185550 0.258341390 0.217949590 H7 H 1.158738680 0.122670110 0.545980860 H8 H 0.695359310 0.499692530 0.413830030 H9 H 1.153670710 -0.138193910 0.400747300 H10 H 0.649195330 0.106202330 0.166692460 H11 H 0.812835470 0.549096860 0.526010500 H12 H 1.270417820 0.177797440 0.657065150 H13 H 1.243146380 0.314021030 0.711161100 H14 H 1.055415920 -0.194083470 0.299012170 H15 H 0.127271360 0.311740190 0.383640570 H16 H 0.103426930 0.479218250 0.273792570 H17 H 0.558694430 0.087096540 0.513277530 H18 H 0.333073470 0.985028200 -0.071397260 H19 H 0.231419060 0.897938200 -0.009192590 H20 H 0.738110310 0.674057620 0.116610310 N1 N 0.991033150 -0.116482730 0.294319960 N2 N 1.157010260 0.332744420 0.658732850 N3 N 0.396408200 0.897845010 -0.016460730 N4 N 0.214448630 0.302560810 0.385868630 O1 O 1.038655160 0.501849530 0.664483450 O2 O 0.816888130 -0.098365680 0.177545950 O3 O 0.573232990 0.904255290 -0.028558510 O4 O 0.330098270 0.108852100 0.509016750 #END data_SH1_01665 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 20.805 _cell_length_b 13.0028 _cell_length_c 13.0225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305383190 0.112905630 0.648791920 C2 C 0.232491400 0.097214210 0.656785290 C3 C 0.202212740 0.117624860 0.559039510 C4 C 0.137122880 0.108194820 0.549012480 C5 C 0.099355040 0.078140730 0.635508090 C6 C 0.129496170 0.057467370 0.734126870 C7 C 0.198225000 0.068493860 0.740661250 C8 C 0.313490700 0.144456130 0.536052410 C9 C 0.251811590 0.146545990 0.485108860 C10 C 0.248004790 0.172845820 0.383736480 C11 C 0.305209190 0.198154550 0.328673560 C12 C 0.367455870 0.196218420 0.379440540 C13 C 0.368868050 0.168018690 0.486315770 C14 C 0.331372620 0.193046380 0.724574830 C15 C 0.379808600 0.147625660 0.789879250 C16 C 0.409403210 0.205821840 0.863302040 C17 C 0.392197620 0.311482260 0.875000620 C18 C 0.343493820 0.357723210 0.809546300 C19 C 0.313748850 0.293118090 0.733383320 C20 C 0.344167700 0.016886720 0.677769130 C21 C 0.387641880 0.039755930 0.761221150 C22 C 0.426914630 -0.035329920 0.799239260 C23 C 0.424699050 -0.136217980 0.756084100 C24 C 0.381067200 -0.159801390 0.672079560 C25 C 0.340702830 -0.078000860 0.634787190 C26 C 0.379297350 -0.257767560 0.630848590 C27 C 0.419088230 -0.340152930 0.666942940 C28 C 0.463341560 -0.215123840 0.791566090 C29 C 0.327191160 0.460126670 0.821511080 C30 C 0.356255730 0.525618030 0.896866970 C31 C 0.420594710 0.373947100 0.948002440 C32 C 0.092473570 0.028418750 0.817412450 C33 C 0.024029470 0.017047750 0.812390890 C34 C 0.033321320 0.067416930 0.629729940 C35 C 0.422563000 0.220854840 0.325402030 C36 C 0.422111190 0.249102090 0.219030900 C37 C 0.304173350 0.225314170 0.226012320 H1 H 0.113217350 0.123085830 0.476437090 H2 H 0.221533450 0.053387230 0.813595880 H3 H 0.202267470 0.174995400 0.343700030 H4 H 0.414860650 0.166161770 0.525444480 H5 H 0.445930270 0.173542080 0.913327690 H6 H 0.277319940 0.326278130 0.683883380 H7 H 0.459993390 -0.020129700 0.861878160 H8 H 0.307867540 -0.094168830 0.572167750 H9 H 0.457304090 0.345922910 0.999985920 H10 H 0.291007410 0.495292450 0.773188120 H11 H 0.346997700 -0.276130040 0.568312330 H12 H 0.497229730 -0.204420540 0.853851350 H13 H 0.488715810 -0.366649380 0.776008230 H14 H 0.424517920 0.518285350 1.010981780 H15 H 0.357530810 0.268566800 0.100935860 H16 H 0.259950260 0.228769530 0.182180440 H17 H 0.469130810 0.219652340 0.362460550 H18 H -0.049354300 0.031376380 0.707414650 H19 H 0.006909160 0.081255170 0.559350190 H20 H 0.114428560 0.012848510 0.891153620 N1 N 0.403471970 0.473100030 0.957298240 N2 N 0.460241830 -0.309312220 0.749531440 N3 N -0.001010930 0.039042510 0.712344230 N4 N 0.358739420 0.248744220 0.176118960 O1 O 0.421666760 -0.429018600 0.636720240 O2 O 0.345795030 0.616408280 0.914356450 O3 O -0.013335640 -0.007985250 0.880328590 O4 O 0.467350170 0.272220400 0.163840310 #END data_SH1_01666 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 29.3566 _cell_length_b 43.6714 _cell_length_c 11.9617 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.510956030 0.592386670 0.313086120 C2 C 0.544799500 0.572766440 0.379493940 C3 C 0.590245740 0.576353040 0.335015100 C4 C 0.625797420 0.560824730 0.382068450 C5 C 0.617755930 0.541091790 0.475181400 C6 C 0.572107230 0.537369300 0.520401240 C7 C 0.535827020 0.554238310 0.467836650 C8 C 0.541928830 0.607557530 0.225943390 C9 C 0.588488560 0.597658340 0.240995790 C10 C 0.621868790 0.608454800 0.171885830 C11 C 0.610461650 0.629519340 0.084985770 C12 C 0.563673890 0.639584410 0.069333840 C13 C 0.529777720 0.627532800 0.144351460 C14 C 0.472066320 0.573740500 0.261166230 C15 C 0.428578000 0.584979770 0.300084810 C16 C 0.389209260 0.571550760 0.264000790 C17 C 0.391334010 0.546420580 0.187810970 C18 C 0.434981480 0.534986510 0.148275710 C19 C 0.475455020 0.549924590 0.188809170 C20 C 0.485030600 0.615480300 0.385771290 C21 C 0.436516440 0.610537810 0.376388080 C22 C 0.406955060 0.628686920 0.434585710 C23 C 0.424278250 0.652489140 0.504517060 C24 C 0.473063500 0.657599230 0.514372210 C25 C 0.502764640 0.637856490 0.451323080 C26 C 0.489482660 0.680712840 0.582345300 C27 C 0.460459440 0.700585510 0.645721770 C28 C 0.395928710 0.671528140 0.565296800 C29 C 0.436657930 0.510636810 0.074484820 C30 C 0.396754050 0.495480050 0.033238220 C31 C 0.352582640 0.531976240 0.148557850 C32 C 0.564690980 0.518198260 0.610594480 C33 C 0.600359320 0.501225610 0.663995690 C34 C 0.652458090 0.524825600 0.526038130 C35 C 0.552994010 0.659993770 -0.015080950 C36 C 0.586254930 0.672232570 -0.090541790 C37 C 0.642861220 0.641175900 0.012648250 H1 H 0.660250420 0.563122430 0.350228130 H2 H 0.501560220 0.551747310 0.500438170 H3 H 0.657096460 0.601377020 0.181438310 H4 H 0.494704660 0.634780880 0.133936200 H5 H 0.356117040 0.579559360 0.291979770 H6 H 0.508309850 0.541706870 0.160238580 H7 H 0.370369140 0.625445910 0.428978870 H8 H 0.539248530 0.641331910 0.457630830 H9 H 0.318672230 0.538984170 0.173593350 H10 H 0.468967850 0.501952180 0.044541920 H11 H 0.525730930 0.684708770 0.590272090 H12 H 0.359168520 0.669355550 0.562949940 H13 H 0.392149350 0.707571210 0.674673390 H14 H 0.327033950 0.497939550 0.048596590 H15 H 0.655115080 0.669383750 -0.120974410 H16 H 0.678512670 0.634924990 0.018222050 H17 H 0.518277330 0.667630490 -0.027447710 H18 H 0.669532460 0.494596310 0.650251630 H19 H 0.687478430 0.526225770 0.497852280 H20 H 0.530848120 0.515265980 0.644895590 N1 N 0.355592500 0.508384730 0.076909790 N2 N 0.413164370 0.693735190 0.630439800 N3 N 0.643909720 0.506423310 0.613516650 N4 N 0.631163660 0.660965370 -0.068359150 O1 O 0.471010420 0.721595250 0.708012890 O2 O 0.394085750 0.473928040 -0.031566030 O3 O 0.597880590 0.483750810 0.743539430 O4 O 0.580850420 0.690243300 -0.167568950 #END data_SH1_01667 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.432 _cell_length_b 27.4885 _cell_length_c 28.767 _cell_angle_alpha 90.0 _cell_angle_beta 120.2366 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355415570 0.633457120 0.404504130 C2 C 0.483895560 0.644954890 0.452973440 C3 C 0.480079150 0.642019250 0.502269600 C4 C 0.585090590 0.650980030 0.550503750 C5 C 0.698248510 0.663229220 0.551854050 C6 C 0.702795150 0.666250160 0.502401860 C7 C 0.589625160 0.656474700 0.452640820 C8 C 0.277835570 0.623644910 0.431387190 C9 C 0.353904090 0.628967290 0.489052090 C10 C 0.303019810 0.621799900 0.520954700 C11 C 0.174586960 0.609051500 0.496994990 C12 C 0.097452780 0.603631320 0.438985660 C13 C 0.155516610 0.611581160 0.407163100 C14 C 0.303087170 0.674656360 0.362936190 C15 C 0.277451070 0.657165120 0.310971930 C16 C 0.230072740 0.688080420 0.267962370 C17 C 0.206135950 0.737624060 0.274699470 C18 C 0.231699260 0.755485480 0.326879660 C19 C 0.281581330 0.721457230 0.370903550 C20 C 0.356876570 0.590569430 0.370723100 C21 C 0.310392410 0.605676190 0.315740470 C22 C 0.303718720 0.572973640 0.278621810 C23 C 0.342881250 0.523932400 0.294489950 C24 C 0.389765350 0.508464610 0.349755750 C25 C 0.394907500 0.544311950 0.387306510 C26 C 0.427468280 0.460882890 0.364702140 C27 C 0.423049420 0.424701670 0.327909890 C28 C 0.338183130 0.489328650 0.258615310 C29 C 0.208169220 0.803534320 0.332967080 C30 C 0.158561380 0.837930930 0.289636670 C31 C 0.158216580 0.770488260 0.232572310 C32 C 0.812863270 0.678147830 0.504159090 C33 C 0.926402070 0.687998480 0.553285190 C34 C 0.807261720 0.672660940 0.599519460 C35 C -0.026828970 0.591270610 0.416191470 C36 C -0.086242450 0.583217080 0.447199510 C37 C 0.118260770 0.601372220 0.527339250 H1 H 0.584677740 0.649013520 0.588097570 H2 H 0.591261350 0.658554180 0.415359400 H3 H 0.358149870 0.625573240 0.564367460 H4 H 0.099437030 0.607701770 0.363834360 H5 H 0.210014930 0.675846420 0.228513690 H6 H 0.301234370 0.734129050 0.410115400 H7 H 0.269161710 0.583402940 0.237074740 H8 H 0.429599870 0.533433010 0.428695200 H9 H 0.136422810 0.760328360 0.192352390 H10 H 0.226856780 0.817195030 0.371630500 H11 H 0.462510430 0.448995320 0.405731700 H12 H 0.304582460 0.497658770 0.216685770 H13 H 0.371905680 0.418347570 0.248111150 H14 H 0.101505710 0.840710470 0.208984800 H15 H -0.043248170 0.583858100 0.526261460 H16 H 0.168661420 0.604635030 0.570792180 H17 H -0.085055870 0.587145610 0.373059460 H18 H 0.991791500 0.690954350 0.634694140 H19 H 0.812354650 0.671235800 0.638225860 H20 H 0.817255830 0.680492290 0.467587710 N1 N 0.136605670 0.816888450 0.240064830 N2 N 0.375657120 0.443452560 0.274656250 N3 N 0.912377680 0.684103380 0.599596400 N4 N -0.002754790 0.589408080 0.503725890 O1 O 0.453590610 0.381929500 0.336463140 O2 O 0.134220420 0.880908180 0.290248250 O3 O 1.028373800 0.698772080 0.559709770 O4 O -0.194400500 0.572246920 0.431611630 #END data_SH1_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.1093 _cell_length_b 13.2627 _cell_length_c 18.9237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058847520 0.277863720 0.865365810 C2 C 0.117332630 0.286080180 0.797292450 C3 C 0.083631240 0.368952980 0.754578210 C4 C 0.126000290 0.389781910 0.691336790 C5 C 0.203546900 0.329283560 0.667824390 C6 C 0.237854360 0.245753560 0.710533990 C7 C 0.190798800 0.226951160 0.776735000 C8 C -0.011843920 0.364887140 0.856958920 C9 C 0.004536310 0.417213420 0.791115960 C10 C -0.050818490 0.497672160 0.773020930 C11 C -0.124710020 0.529585540 0.819475880 C12 C -0.141612060 0.477284720 0.885832250 C13 C -0.081337820 0.392971200 0.902436260 C14 C 0.010963010 0.174877480 0.874535060 C15 C 0.040602400 0.128724930 0.940068730 C16 C 0.006260240 0.036183280 0.958734070 C17 C -0.058911220 -0.014424280 0.913187790 C18 C -0.089065800 0.031567070 0.847149480 C19 C -0.050812010 0.129140050 0.829910910 C20 C 0.118964170 0.285606520 0.932672690 C21 C 0.106738000 0.196526400 0.975667310 C22 C 0.154113950 0.187754970 1.038317450 C23 C 0.215591800 0.266956080 1.060927480 C24 C 0.228246190 0.356835110 1.017933690 C25 C 0.176720940 0.362406060 0.952389660 C26 C 0.287966240 0.433092840 1.040317580 C27 C 0.339830510 0.428897120 1.105365810 C28 C 0.265286670 0.262056960 1.123824360 C29 C -0.152217970 -0.018086560 0.803423530 C30 C -0.191034570 -0.115209050 0.819680740 C31 C -0.095918340 -0.108150040 0.929448240 C32 C 0.312999180 0.187626110 0.687267530 C33 C 0.360708090 0.205180230 0.621551420 C34 C 0.249041500 0.346954150 0.604289800 C35 C -0.213358060 0.508813600 0.930444570 C36 C -0.274055540 0.592538460 0.914823650 C37 C -0.182853980 0.610505990 0.803827680 H1 H 0.102029270 0.451597030 0.658269440 H2 H 0.215424120 0.164975900 0.809289150 H3 H -0.039967080 0.538251730 0.723873760 H4 H -0.092901380 0.353053200 0.951695250 H5 H 0.027410830 -0.000106170 1.007664770 H6 H -0.072490660 0.164595450 0.780872160 H7 H 0.146154200 0.121622830 1.071578620 H8 H 0.185273360 0.428877960 0.919640420 H9 H -0.077362920 -0.147914110 0.977523690 H10 H -0.175120440 0.015484370 0.754158690 H11 H 0.297886950 0.500302430 1.008715380 H12 H 0.260108150 0.197940310 1.159111170 H13 H 0.358782580 0.333456840 1.189926610 H14 H -0.183863190 -0.222660670 0.897940560 H15 H -0.294081010 0.698228500 0.836627120 H16 H -0.175309830 0.653763250 0.755572690 H17 H -0.226531730 0.470410450 0.979955190 H18 H 0.354722230 0.302308490 0.536870300 H19 H 0.228184930 0.407542250 0.569156280 H20 H 0.339085770 0.125284750 0.718650820 N1 N -0.157117660 -0.154017080 0.885612710 N2 N 0.322649390 0.337685280 1.143779660 N3 N 0.321815720 0.288821340 0.583483530 N4 N -0.251820310 0.638884030 0.848518720 O1 O 0.394171330 0.491140950 1.130355920 O2 O -0.246852660 -0.165873080 0.785387570 O3 O 0.427306580 0.159191680 0.595770080 O4 O -0.339174090 0.626931900 0.949897990 #END data_SH1_01669 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.2419 _cell_length_b 12.1982 _cell_length_c 13.2149 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333302970 0.235050510 0.019757600 C2 C 0.361300710 0.277952680 0.118148930 C3 C 0.324974980 0.365192770 0.159754670 C4 C 0.341832620 0.415299600 0.247734670 C5 C 0.395419110 0.380978120 0.298104850 C6 C 0.432204030 0.293226050 0.256681160 C7 C 0.412478990 0.243093240 0.163818170 C8 C 0.277116470 0.307107320 0.009625260 C9 C 0.273424040 0.383040380 0.093305860 C10 C 0.226586730 0.455195120 0.099185740 C11 C 0.181462940 0.455033700 0.022327610 C12 C 0.184883280 0.378845990 -0.062118900 C13 C 0.235128730 0.304510920 -0.064811430 C14 C 0.375676290 0.243082490 -0.071500320 C15 C 0.384745180 0.136080100 -0.115831350 C16 C 0.421139600 0.124515310 -0.198407050 C17 C 0.450045030 0.218588870 -0.240455200 C18 C 0.441124740 0.326544310 -0.196244700 C19 C 0.402359750 0.334332100 -0.109305460 C20 C 0.319126350 0.112045970 0.022778170 C21 C 0.350119460 0.055841050 -0.058099210 C22 C 0.343733590 -0.054867500 -0.069342140 C23 C 0.306351820 -0.114437600 -0.000837030 C24 C 0.275017820 -0.058422390 0.080741800 C25 C 0.283230820 0.058271420 0.089313240 C26 C 0.238929080 -0.116895690 0.146679330 C27 C 0.230212430 -0.233031610 0.139355440 C28 C 0.298282050 -0.226531720 -0.008660880 C29 C 0.469328260 0.417119310 -0.237561360 C30 C 0.508061910 0.410983650 -0.324040300 C31 C 0.487327270 0.211654870 -0.323960360 C32 C 0.484021700 0.260623990 0.306061430 C33 C 0.504370900 0.309533220 0.398525600 C34 C 0.414608440 0.428804490 0.387320670 C35 C 0.140940560 0.379365930 -0.136146490 C36 C 0.090615900 0.452719690 -0.134756580 C37 C 0.133094070 0.526234760 0.024473840 H1 H 0.315334100 0.481020890 0.280549020 H2 H 0.439344850 0.177514450 0.131812770 H3 H 0.222775970 0.513052690 0.161255710 H4 H 0.238424520 0.247110040 -0.127221520 H5 H 0.428691210 0.045053390 -0.233113780 H6 H 0.395182860 0.414179340 -0.075318610 H7 H 0.366525740 -0.099010670 -0.129459640 H8 H 0.260208280 0.101423330 0.149688590 H9 H 0.496494590 0.134568510 -0.361689430 H10 H 0.462986660 0.497836730 -0.205238090 H11 H 0.215410210 -0.075996510 0.207653530 H12 H 0.319890620 -0.274809430 -0.067108060 H13 H 0.257205850 -0.362585180 0.050571890 H14 H 0.541175760 0.295683390 -0.423106120 H15 H 0.056027120 0.576721070 -0.046682250 H16 H 0.126981560 0.585704330 0.084518820 H17 H 0.143062380 0.323001700 -0.199315990 H18 H 0.478929840 0.430366040 0.498396210 H19 H 0.389983890 0.494680680 0.423505370 H20 H 0.511720190 0.195392300 0.275876390 N1 N 0.513936610 0.301522740 -0.361932070 N2 N 0.262853980 -0.280483710 0.056859610 N3 N 0.465213400 0.394873190 0.433075210 N4 N 0.091297670 0.524265710 -0.048852410 O1 O 0.199671470 -0.292862720 0.192804210 O2 O 0.535178110 0.484792380 -0.366749670 O3 O 0.549018170 0.287692360 0.448485940 O4 O 0.049405110 0.460591190 -0.195454000 #END data_SH1_01670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.1054 _cell_length_b 25.9913 _cell_length_c 40.0598 _cell_angle_alpha 90.0 _cell_angle_beta 118.631 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.130110070 0.662794870 0.107938670 C2 C 0.158695940 0.632229790 0.143525910 C3 C 0.259418910 0.660264580 0.177440580 C4 C 0.300045660 0.639887970 0.212468190 C5 C 0.242483170 0.590859430 0.215317670 C6 C 0.141054130 0.562421640 0.181307700 C7 C 0.101705510 0.585571930 0.145088960 C8 C 0.225263660 0.711271730 0.125153950 C9 C 0.300172760 0.708666100 0.166190950 C10 C 0.391147620 0.748092960 0.187318490 C11 C 0.411598500 0.791743540 0.168626090 C12 C 0.336568720 0.794633140 0.127333650 C13 C 0.241941420 0.752089200 0.106383360 C14 C 0.173657260 0.633320950 0.081467780 C15 C 0.044937340 0.628538370 0.044024900 C16 C 0.058892080 0.603481100 0.015897330 C17 C 0.201085110 0.582132320 0.023733460 C18 C 0.331135700 0.586799380 0.061350630 C19 C 0.310514260 0.613551040 0.089991300 C20 C -0.037201100 0.674348700 0.081609500 C21 C -0.084180220 0.653659430 0.044111970 C22 C -0.229763060 0.659639050 0.016091400 C23 C -0.334808160 0.686379560 0.024095080 C24 C -0.288336860 0.707308010 0.061767850 C25 C -0.133709490 0.699979930 0.090288780 C26 C -0.390979060 0.733135550 0.069219110 C27 C -0.545298930 0.740803800 0.041207660 C28 C -0.483486930 0.693542920 -0.003175190 C29 C 0.468338290 0.565986940 0.068638040 C30 C 0.491028100 0.539232790 0.040505660 C31 C 0.221629410 0.556397370 -0.003654320 C32 C 0.085964320 0.514965310 0.184385670 C33 C 0.123851110 0.491311630 0.220173170 C34 C 0.279853800 0.568415130 0.250021540 C35 C 0.357131950 0.837084970 0.109514700 C36 C 0.450850900 0.879785730 0.129880780 C37 C 0.502353670 0.832729200 0.188587270 H1 H 0.375528800 0.660169300 0.238374280 H2 H 0.026186920 0.564922650 0.119418660 H3 H 0.448679260 0.747071790 0.218176710 H4 H 0.185087300 0.753571660 0.075567080 H5 H -0.036057630 0.599362790 -0.012461520 H6 H 0.406243130 0.617403190 0.118212240 H7 H -0.267879600 0.644463690 -0.012305410 H8 H -0.097025760 0.715330410 0.118546330 H9 H 0.130972190 0.551127230 -0.032421790 H10 H 0.565838080 0.569250010 0.096537670 H11 H -0.357553310 0.748859970 0.097162050 H12 H -0.527788690 0.679244770 -0.031971790 H13 H -0.688566440 0.723912480 -0.014997630 H14 H 0.370702470 0.517906690 -0.015720690 H15 H 0.586240030 0.903152840 0.185106630 H16 H 0.562498550 0.833804520 0.219393400 H17 H 0.301811320 0.839617900 0.078797490 H18 H 0.252004890 0.506089530 0.277396310 H19 H 0.354629600 0.586871400 0.276787800 H20 H 0.010401980 0.493482970 0.159251610 N1 N 0.356678250 0.536699210 0.004511750 N2 N -0.579869550 0.718849020 0.005149130 N3 N 0.224033000 0.522239030 0.251857190 N4 N 0.519535550 0.873307620 0.170259000 O1 O -0.645301630 0.762805610 0.044491460 O2 O 0.606073630 0.519406010 0.043644140 O3 O 0.082408260 0.449913160 0.226330740 O4 O 0.477262260 0.918999080 0.117302720 #END data_SH1_01671 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9759 _cell_length_b 9.8157 _cell_length_c 38.3419 _cell_angle_alpha 90.0 _cell_angle_beta 94.9738 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.457894590 0.753165690 0.884460430 C2 C 0.584025460 0.851146890 0.897294950 C3 C 0.534734580 0.990691110 0.892882020 C4 C 0.630095970 1.094973610 0.902685060 C5 C 0.778308530 1.065201250 0.917268830 C6 C 0.828700120 0.925002130 0.921790210 C7 C 0.723928340 0.818851920 0.911051890 C8 C 0.331330890 0.851658790 0.872247840 C9 C 0.379998280 0.991004860 0.877547020 C10 C 0.284172610 1.095673040 0.868404010 C11 C 0.136098060 1.066494860 0.853629460 C12 C 0.086333660 0.926497870 0.848218950 C13 C 0.191576360 0.819925420 0.858284890 C14 C 0.500825640 0.656441590 0.855555410 C15 C 0.484652730 0.516409710 0.866209620 C16 C 0.517229480 0.413082160 0.844247370 C17 C 0.567179060 0.444337060 0.810805450 C18 C 0.583711460 0.585035680 0.799903720 C19 C 0.547966910 0.690135880 0.824002830 C20 C 0.415425970 0.653414700 0.912751080 C21 C 0.432364760 0.514555900 0.901233060 C22 C 0.400341180 0.408934220 0.922545270 C23 C 0.350206250 0.436633650 0.956167180 C24 C 0.332890380 0.576129940 0.967936060 C25 C 0.368067070 0.683751800 0.944498310 C26 C 0.284277750 0.601831020 1.000549760 C27 C 0.248751410 0.496087020 1.024233340 C28 C 0.316249080 0.333714030 0.978802220 C29 C 0.632157410 0.614188810 0.767458770 C30 C 0.668265630 0.510991760 0.743127890 C31 C 0.601675320 0.343852490 0.787537460 C32 C 0.972476730 0.897289360 0.935937280 C33 C 1.078309840 1.001547660 0.946772470 C34 C 0.879475190 1.166700510 0.927633090 C35 C -0.057313350 0.899360480 0.833893340 C36 C -0.163604440 1.004046440 0.823716010 C37 C 0.034486640 1.168401760 0.843903300 H1 H 0.595804840 1.200650870 0.899643760 H2 H 0.759547410 0.713688540 0.914229590 H3 H 0.317987260 1.201213120 0.872116420 H4 H 0.156435140 0.714903090 0.854441610 H5 H 0.506015990 0.307064440 0.851628370 H6 H 0.559642510 0.795655590 0.816321410 H7 H 0.412142510 0.303733870 0.914510380 H8 H 0.355798130 0.788420190 0.952831560 H9 H 0.592572830 0.236406110 0.793492090 H10 H 0.644829310 0.718561460 0.759090500 H11 H 0.271015630 0.705280990 1.009561560 H12 H 0.325946940 0.226934280 0.972183710 H13 H 0.244727430 0.286714640 1.026697280 H14 H 0.673444950 0.301948990 0.739366660 H15 H -0.177797170 1.213281890 0.823013510 H16 H 0.062030680 1.275458020 0.846994910 H17 H -0.095469690 0.795527260 0.829756670 H18 H 1.091577860 1.210730030 0.948792710 H19 H 0.851453870 1.273868460 0.925218800 H20 H 1.011100250 0.793302160 0.939415710 N1 N 0.648414020 0.376203380 0.756243700 N2 N 0.269333060 0.362734570 1.010285080 N3 N 1.018217410 1.135738530 0.941271930 N4 N -0.104113430 1.137995480 0.830067310 O1 O 0.205202810 0.506487030 1.053438060 O2 O 0.711772470 0.524485300 0.714000570 O3 O 1.207198610 0.989340810 0.959499840 O4 O -0.292422650 0.992360650 0.810908900 #END data_SH1_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 17.6603 _cell_length_b 18.5645 _cell_length_c 24.1893 _cell_angle_alpha 90.0 _cell_angle_beta 84.8363 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263044380 0.419147670 0.582836180 C2 C 0.178795040 0.415798090 0.604520060 C3 C 0.161076400 0.471911840 0.645017360 C4 C 0.088781410 0.478685000 0.669732070 C5 C 0.031055240 0.430085940 0.655315830 C6 C 0.048467010 0.373478980 0.614590190 C7 C 0.125493750 0.368636380 0.589752000 C8 C 0.291537480 0.483160640 0.615275810 C9 C 0.230110980 0.513163250 0.651600850 C10 C 0.243111970 0.570905870 0.684447810 C11 C 0.317568970 0.601296800 0.682630080 C12 C 0.379671300 0.571385000 0.646172300 C13 C 0.363010000 0.510547440 0.612410050 C14 C 0.306121800 0.348995710 0.591847380 C15 C 0.339763630 0.321359090 0.539443060 C16 C 0.380898290 0.258966460 0.537955420 C17 C 0.390385860 0.221396190 0.588377200 C18 C 0.356695310 0.248891250 0.641275570 C19 C 0.313886240 0.314826590 0.640595760 C20 C 0.275705330 0.428632200 0.519694780 C21 C 0.321136300 0.370121810 0.495261170 C22 C 0.339254300 0.367976500 0.439182450 C23 C 0.313062420 0.423763250 0.405004640 C24 C 0.267315910 0.482822440 0.429303330 C25 C 0.249804490 0.482591630 0.488589090 C26 C 0.242231320 0.536573280 0.395825670 C27 C 0.259074330 0.537717320 0.336759020 C28 C 0.329683230 0.424291160 0.348034170 C29 C 0.366234000 0.212089080 0.689866430 C30 C 0.408628600 0.146401890 0.691367900 C31 C 0.431445210 0.158042730 0.589309200 C32 C -0.007859800 0.326690930 0.600931930 C33 C -0.084819870 0.330666520 0.625206750 C34 C -0.043035490 0.434453180 0.679025760 C35 C 0.451565890 0.601230120 0.644727000 C36 C 0.469233900 0.661764190 0.678015030 C37 C 0.333941300 0.659726940 0.714960010 H1 H 0.074006750 0.520372050 0.700273710 H2 H 0.139525650 0.326757190 0.559292640 H3 H 0.197947710 0.594440400 0.712087310 H4 H 0.408620640 0.487524260 0.584970150 H5 H 0.406740380 0.237074890 0.499135160 H6 H 0.288343780 0.336138230 0.679652440 H7 H 0.373295050 0.324622080 0.419809630 H8 H 0.215757780 0.526211750 0.507439810 H9 H 0.458475190 0.133712720 0.551866950 H10 H 0.341399570 0.232093550 0.729457060 H11 H 0.208149420 0.580770240 0.413491620 H12 H 0.363389920 0.382445680 0.326455290 H13 H 0.316718890 0.477410730 0.275197360 H14 H 0.469614950 0.077460090 0.637652840 H15 H 0.415994580 0.730016490 0.736234850 H16 H 0.291151200 0.685392590 0.743285400 H17 H 0.498183330 0.579376550 0.617739540 H18 H -0.150312700 0.391599930 0.682257470 H19 H -0.061036110 0.474932550 0.709714000 H20 H 0.004496080 0.284374220 0.570671480 N1 N 0.439451420 0.123833870 0.637358590 N2 N 0.304280670 0.477459390 0.316893880 N3 N -0.096189880 0.388004290 0.664682170 N4 N 0.404511680 0.687222770 0.712402060 O1 O 0.240164770 0.582005990 0.303256910 O2 O 0.420751990 0.109488310 0.731450820 O3 O -0.138915120 0.292619610 0.616439820 O4 O 0.530107720 0.692424030 0.680206150 #END data_SH1_01673 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.3275 _cell_length_b 19.6843 _cell_length_c 29.3741 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.932539490 0.709238650 0.657649730 C2 C 1.015447450 0.657559630 0.647072540 C3 C 1.066022810 0.675429790 0.605246220 C4 C 1.142791850 0.635961400 0.589441200 C5 C 1.172588460 0.577126610 0.614457120 C6 C 1.122035500 0.558825980 0.656582560 C7 C 1.041628650 0.602080790 0.671773170 C8 C 0.941173790 0.758520810 0.617398430 C9 C 1.020547260 0.737254130 0.587077280 C10 C 1.041130240 0.774174520 0.548824900 C11 C 0.983858590 0.833722720 0.539056730 C12 C 0.903857130 0.855436070 0.569417560 C13 C 0.885153480 0.814775800 0.609259800 C14 C 0.828256100 0.676963770 0.662082980 C15 C 0.785997730 0.691611300 0.706302980 C16 C 0.693059270 0.667548350 0.717459320 C17 C 0.638165170 0.627967600 0.685222820 C18 C 0.680216380 0.613025280 0.640650140 C19 C 0.778395260 0.639550940 0.630570350 C20 C 0.945299030 0.743900910 0.704052260 C21 C 0.857668620 0.732597150 0.732002940 C22 C 0.853284490 0.759173150 0.774914960 C23 C 0.935628060 0.798056290 0.791892430 C24 C 1.024070450 0.809645140 0.763955810 C25 C 1.024970130 0.780562960 0.718990460 C26 C 1.103410100 0.847371070 0.780729830 C27 C 1.103883110 0.876705220 0.825382590 C28 C 0.935227090 0.826120830 0.835053040 C29 C 0.626420420 0.574648310 0.609679550 C30 C 0.528636860 0.547815560 0.619096280 C31 C 0.543826070 0.602349080 0.694695630 C32 C 1.151476430 0.501734730 0.680544540 C33 C 1.231309260 0.458079620 0.665965450 C34 C 1.249760150 0.535372620 0.600046320 C35 C 0.848850100 0.913190060 0.559642000 C36 C 0.866362060 0.954293350 0.520163890 C37 C 1.001446560 0.872990890 0.500841350 H1 H 1.181987310 0.648280840 0.558120720 H2 H 1.003071130 0.589225540 0.703118440 H3 H 1.100350860 0.759284610 0.525504300 H4 H 0.825780800 0.830188430 0.632290620 H5 H 0.659647240 0.677833000 0.750445090 H6 H 0.810957630 0.628916220 0.597498870 H7 H 0.788326490 0.751417570 0.796588280 H8 H 1.090299950 0.788685270 0.697669960 H9 H 0.506803030 0.610995050 0.727026710 H10 H 0.657031570 0.563240350 0.576411850 H11 H 1.169587090 0.856296000 0.760216760 H12 H 0.872477570 0.820039990 0.858158900 H13 H 1.012819900 0.882833930 0.881806260 H14 H 0.424827640 0.546699970 0.670948340 H15 H 0.959793010 0.957225710 0.464425860 H16 H 1.059516040 0.860584490 0.476392450 H17 H 0.789146350 0.929792600 0.582014150 H18 H 1.332814670 0.450040740 0.613452150 H19 H 1.291500920 0.545167610 0.569073920 H20 H 1.114351280 0.487663080 0.711936230 N1 N 0.493883080 0.565266050 0.663719460 N2 N 1.013749970 0.862471500 0.850146540 N3 N 1.276204500 0.480336340 0.624260880 N4 N 0.946403410 0.928771250 0.492500970 O1 O 1.169136040 0.910681850 0.843696050 O2 O 0.474521250 0.513543460 0.594603300 O3 O 1.263602750 0.406736020 0.684182300 O4 O 0.822928780 1.005918320 0.508125660 #END data_SH1_01674 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.446 _cell_length_b 18.5659 _cell_length_c 25.6137 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.650465910 0.732022330 0.523296410 C2 C 0.590300700 0.679703050 0.531094820 C3 C 0.544924180 0.681660470 0.486450500 C4 C 0.487733910 0.638969630 0.485282510 C5 C 0.473164060 0.592568330 0.528343030 C6 C 0.518601610 0.590308430 0.573408110 C7 C 0.578175270 0.636329700 0.572720050 C8 C 0.634597370 0.764061730 0.469436170 C9 C 0.572050760 0.733312430 0.448693300 C10 C 0.548379000 0.754438740 0.400873780 C11 C 0.585757030 0.806931440 0.371637280 C12 C 0.648748670 0.838115540 0.392265370 C13 C 0.671496880 0.814049140 0.442824900 C14 C 0.655924390 0.788951230 0.566486750 C15 C 0.722498470 0.785174500 0.591381840 C16 C 0.738289460 0.831349210 0.631134180 C17 C 0.688716550 0.883192690 0.647843480 C18 C 0.621608380 0.887312140 0.622967880 C19 C 0.607509160 0.837453120 0.581276550 C20 C 0.721039710 0.695354930 0.526173900 C21 C 0.762370060 0.727860470 0.566698210 C22 C 0.827425750 0.703218260 0.575954310 C23 C 0.854192810 0.645310210 0.545410480 C24 C 0.812894940 0.612330970 0.504557130 C25 C 0.744688540 0.640270190 0.496353940 C26 C 0.839309920 0.556270570 0.475206310 C27 C 0.907054620 0.527741800 0.482800680 C28 C 0.919663310 0.618226360 0.553100080 C29 C 0.573973130 0.937726490 0.639447500 C30 C 0.587066820 0.987777550 0.680866710 C31 C 0.701947020 0.931237770 0.687861950 C32 C 0.504012080 0.545182170 0.614907780 C33 C 0.444982980 0.499006640 0.616297440 C34 C 0.416026160 0.548236610 0.529241300 C35 C 0.684558850 0.888911220 0.363628790 C36 C 0.662725230 0.913525980 0.313255530 C37 C 0.564173460 0.830278050 0.323054730 H1 H 0.452835050 0.639438270 0.452212980 H2 H 0.612643510 0.635358410 0.605991860 H3 H 0.501543350 0.732165410 0.384421260 H4 H 0.718364700 0.836713880 0.458833610 H5 H 0.787924530 0.829613620 0.650475760 H6 H 0.557729070 0.839728460 0.562270110 H7 H 0.859510470 0.726709870 0.606160210 H8 H 0.713150260 0.616344060 0.466051900 H9 H 0.750549360 0.931986000 0.708553990 H10 H 0.523879800 0.941245730 0.621192730 H11 H 0.809000230 0.531346500 0.444706830 H12 H 0.953944270 0.639545380 0.582661130 H13 H 0.991529110 0.544192930 0.529694310 H14 H 0.664477010 1.014429320 0.732122860 H15 H 0.584168250 0.896522730 0.260858940 H16 H 0.517851390 0.809949900 0.304721810 H17 H 0.731498050 0.912456830 0.378624640 H18 H 0.361611830 0.472834180 0.570600540 H19 H 0.379446180 0.546455020 0.497349820 H20 H 0.537494840 0.543086970 0.648636480 N1 N 0.654348930 0.979448320 0.702774540 N2 N 0.943517900 0.563697010 0.523789490 N3 N 0.403583100 0.505126480 0.570274410 N4 N 0.600361570 0.879726890 0.296411720 O1 O 0.935631280 0.478775530 0.459450540 O2 O 0.549242170 1.034272610 0.698617620 O3 O 0.427010940 0.457234980 0.650543440 O4 O 0.689935950 0.957768820 0.284617150 #END data_SH1_01675 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.6659 _cell_length_b 18.0872 _cell_length_c 14.9595 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356783260 0.386593060 0.879651290 C2 C 0.312918590 0.397938060 0.947909780 C3 C 0.262779370 0.394697090 0.904173480 C4 C 0.218188680 0.403482390 0.952879250 C5 C 0.221469100 0.415854110 1.046982390 C6 C 0.271796570 0.419181040 1.091461080 C7 C 0.317600300 0.409578620 1.037145050 C8 C 0.326338110 0.376530890 0.792275300 C9 C 0.270996290 0.381583870 0.808874350 C10 C 0.236558740 0.374164360 0.739833480 C11 C 0.255574640 0.361417760 0.651465530 C12 C 0.311221860 0.356268160 0.634253050 C13 C 0.345873130 0.364480480 0.709269880 C14 C 0.395604430 0.451004960 0.876562160 C15 C 0.447694360 0.424876890 0.895085680 C16 C 0.488466680 0.473416790 0.895699280 C17 C 0.479274170 0.549882060 0.877956700 C18 C 0.426952080 0.576578980 0.859253250 C19 C 0.385341720 0.523208810 0.859408490 C20 C 0.392269990 0.320892220 0.901881670 C21 C 0.445652400 0.345204740 0.910592990 C22 C 0.483902840 0.295304410 0.930370460 C23 C 0.470800990 0.219221480 0.942341130 C24 C 0.417158140 0.194346090 0.933674580 C25 C 0.378319150 0.249100800 0.912757250 C26 C 0.404889660 0.120534480 0.945412440 C27 C 0.442999110 0.065249870 0.966258310 C28 C 0.507925150 0.166359230 0.962447870 C29 C 0.418476310 0.650745500 0.842149290 C30 C 0.459384980 0.704672380 0.841711250 C31 C 0.519075660 0.601420380 0.877700020 C32 C 0.274537290 0.431198090 1.182630710 C33 C 0.229392430 0.440881360 1.237779420 C34 C 0.177619330 0.425121640 1.099523830 C35 C 0.329226700 0.343904540 0.548419070 C36 C 0.295345790 0.335592740 0.472936450 C37 C 0.222493490 0.353490020 0.579126930 H1 H 0.180054550 0.401286100 0.921627010 H2 H 0.355468070 0.411885200 1.069169180 H3 H 0.194807080 0.377731990 0.750531090 H4 H 0.387500530 0.360806030 0.697704470 H5 H 0.527957150 0.455195830 0.909427520 H6 H 0.346062410 0.542110090 0.845605380 H7 H 0.524291580 0.312151860 0.937272800 H8 H 0.338108960 0.231561920 0.906027550 H9 H 0.559218410 0.586419570 0.890937820 H10 H 0.379685390 0.671185960 0.828145820 H11 H 0.365085930 0.101441930 0.939111290 H12 H 0.548799340 0.179968040 0.970133240 H13 H 0.521935040 0.056821700 0.988089790 H14 H 0.538687440 0.710380920 0.860741300 H15 H 0.216949750 0.335802200 0.444118230 H16 H 0.180506630 0.356544670 0.585813080 H17 H 0.370566450 0.339979880 0.534884880 H18 H 0.149536990 0.443415640 1.225875000 H19 H 0.138583390 0.423465730 1.071989450 H20 H 0.311798350 0.433769150 1.216390590 N1 N 0.509300970 0.673013710 0.860785790 N2 N 0.494490580 0.095164890 0.973363410 N3 N 0.181860310 0.436686940 1.187907630 N4 N 0.241463130 0.341531320 0.496714470 O1 O 0.436780360 -0.001015720 0.978021410 O2 O 0.456566110 0.771093600 0.827630750 O3 O 0.227068260 0.451734380 1.318299060 O4 O 0.306706410 0.324596290 0.394745710 #END data_SH1_01676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.6366 _cell_length_b 8.9273 _cell_length_c 39.4856 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.018067900 0.064194140 0.881916310 C2 C 0.088001880 0.013733290 0.894916490 C3 C 0.139184880 0.035691630 0.869101950 C4 C 0.205391490 -0.002088360 0.875407600 C5 C 0.223589350 -0.063228720 0.907575080 C6 C 0.172350960 -0.085641430 0.933679980 C7 C 0.103331890 -0.044015760 0.925772030 C8 C 0.034783700 0.117302380 0.845924300 C9 C 0.106598630 0.099119650 0.839103190 C10 C 0.132542720 0.139713580 0.808344360 C11 C 0.088344970 0.200040240 0.783074160 C12 C 0.016010410 0.218663170 0.789758530 C13 C -0.008785250 0.174172640 0.822560590 C14 C -0.035734640 -0.060261460 0.882925930 C15 C -0.093153040 -0.014429510 0.903326190 C16 C -0.147149180 -0.109011010 0.907623310 C17 C -0.146448130 -0.252964080 0.891863900 C18 C -0.088834750 -0.299853280 0.871294000 C19 C -0.033223330 -0.196084610 0.867560370 C20 C -0.014770600 0.186005080 0.903906960 C21 C -0.080315060 0.136365970 0.916174660 C22 C -0.118449470 0.228100870 0.936348420 C23 C -0.093162720 0.372867420 0.945197500 C24 C -0.027240720 0.423589580 0.932944340 C25 C 0.010940970 0.322720950 0.911764330 C26 C -0.003222500 0.563999330 0.941669060 C27 C -0.040480600 0.665916970 0.962717540 C28 C -0.129587910 0.470272480 0.965533700 C29 C -0.088670880 -0.439506200 0.856141060 C30 C -0.143533730 -0.544282490 0.859567990 C31 C -0.199708520 -0.353141030 0.895349180 C32 C 0.190517500 -0.144950540 0.964746100 C33 C 0.258924600 -0.187041220 0.973079060 C34 C 0.289792030 -0.103438460 0.915326650 C35 C -0.026348010 0.277211020 0.765109510 C36 C -0.002607610 0.322104010 0.732323780 C37 C 0.111846140 0.242969720 0.751516760 H1 H 0.244794590 0.013294740 0.856446030 H2 H 0.064438370 -0.059926890 0.944932550 H3 H 0.186291310 0.127192750 0.802588730 H4 H -0.062586510 0.187240020 0.827998350 H5 H -0.190886410 -0.077268070 0.922822290 H6 H 0.010180010 -0.229131760 0.852313990 H7 H -0.167836880 0.193469940 0.945891810 H8 H 0.060207600 0.358651770 0.902388510 H9 H -0.244632330 -0.327528480 0.910200590 H10 H -0.046043700 -0.475491390 0.840778930 H11 H 0.045776240 0.602835250 0.932685040 H12 H -0.179115540 0.441729220 0.975776530 H13 H -0.131572400 0.676425040 0.988371300 H14 H -0.236920960 -0.560511250 0.882925560 H15 H 0.086763670 0.330539360 0.705177470 H16 H 0.164935210 0.233023870 0.744367610 H17 H -0.080261090 0.291533750 0.769825590 H18 H 0.354080820 -0.189858180 0.951257000 H19 H 0.331179570 -0.090604720 0.897405640 H20 H 0.152778030 -0.162081680 0.984350660 N1 N -0.197689060 -0.487840210 0.880233950 N2 N -0.104550650 0.605812690 0.973458410 N3 N 0.305460400 -0.160719370 0.945797760 N4 N 0.069112190 0.299409370 0.728226410 O1 O -0.024518510 0.791641560 0.972022900 O2 O -0.148955470 -0.669687330 0.847469070 O3 O 0.280790290 -0.240042270 0.999456360 O4 O -0.035010370 0.374756800 0.708742560 #END data_SH1_01677 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 24.5844 _cell_length_b 24.5844 _cell_length_c 24.5844 _cell_angle_alpha 116.291 _cell_angle_beta 116.291 _cell_angle_gamma 116.291 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723647980 0.653563200 0.321264130 C2 C 0.620287390 0.574279560 0.213407450 C3 C 0.612665300 0.621543960 0.197037980 C4 C 0.526364120 0.564369550 0.105558330 C5 C 0.444031560 0.457945930 0.026513280 C6 C 0.451159550 0.409849860 0.042435940 C7 C 0.543703380 0.473433830 0.140165580 C8 C 0.774225130 0.751138270 0.364729290 C9 C 0.706928610 0.729840050 0.289695190 C10 C 0.737096810 0.806471190 0.312698260 C11 C 0.835260930 0.907405940 0.411066440 C12 C 0.903402030 0.929412530 0.486972980 C13 C 0.868005530 0.846022070 0.458957480 C14 C 0.718884360 0.647881050 0.378945200 C15 C 0.768376980 0.633498130 0.414714780 C16 C 0.772854130 0.626372510 0.468219190 C17 C 0.728445790 0.633227940 0.488482800 C18 C 0.678513110 0.647709060 0.452726750 C19 C 0.675838990 0.654740400 0.396696550 C20 C 0.781177890 0.640928480 0.327949890 C21 C 0.806518370 0.629237130 0.383485520 C22 C 0.858119770 0.616842770 0.398402070 C23 C 0.886723500 0.615515850 0.358852100 C24 C 0.861481790 0.627240030 0.302883230 C25 C 0.807067650 0.640084390 0.289259810 C26 C 0.889531850 0.625830640 0.264888870 C27 C 0.943691430 0.613125560 0.277673210 C28 C 0.938989930 0.603199070 0.371673320 C29 C 0.635754200 0.654257690 0.472771470 C30 C 0.637653460 0.647423590 0.528388370 C31 C 0.730769340 0.626542520 0.542266730 C32 C 0.370975090 0.306722630 -0.034621330 C33 C 0.278294660 0.242224790 -0.132361630 C34 C 0.354941490 0.396459620 -0.067523170 C35 C 0.998315990 1.027432980 0.582010360 C36 C 1.034860920 1.111385400 0.611276840 C37 C 0.869702380 0.987832860 0.438447120 H1 H 0.518740080 0.598038450 0.091341690 H2 H 0.550379420 0.438879750 0.153412290 H3 H 0.687983960 0.792470410 0.257692560 H4 H 0.917787280 0.860999580 0.514589860 H5 H 0.809583440 0.615558430 0.495919510 H6 H 0.638913040 0.665534050 0.369424430 H7 H 0.878060530 0.607904470 0.439847860 H8 H 0.787605250 0.648950630 0.247724910 H9 H 0.766363670 0.615770200 0.571734050 H10 H 0.598418530 0.665039980 0.446507840 H11 H 0.871115860 0.634490130 0.223122930 H12 H 0.960873160 0.593938910 0.412338310 H13 H 1.003186250 0.593159130 0.343369280 H14 H 0.690425360 0.628268770 0.599675330 H15 H 0.987021330 1.140476760 0.550940940 H16 H 0.824002950 0.978362910 0.386708590 H17 H 1.049615310 1.044627600 0.639056740 H18 H 0.213725830 0.252096000 -0.209144090 H19 H 0.343092130 0.425877520 -0.085989810 H20 H 0.375501490 0.270175100 -0.023561130 N1 N 0.688375590 0.633253780 0.560224930 N2 N 0.964921600 0.602231870 0.333628340 N3 N 0.278704180 0.296555710 -0.140495960 N4 N 0.962421700 1.082022280 0.531533920 O1 O 0.972232310 0.610675700 0.247741770 O2 O 0.602686970 0.652089570 0.550481440 O3 O 0.203001760 0.150930710 -0.205601620 O4 O 1.116560880 1.200448530 0.692345810 #END data_SH1_01678 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.6768 _cell_length_b 15.6554 _cell_length_c 12.7943 _cell_angle_alpha 92.7497 _cell_angle_beta 91.9616 _cell_angle_gamma 60.2791 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274674380 0.335755150 0.849899480 C2 C 0.396683820 0.249778580 0.812942630 C3 C 0.445179720 0.280245620 0.730996160 C4 C 0.553753220 0.214711400 0.686678050 C5 C 0.618739190 0.116235840 0.721779180 C6 C 0.570495030 0.085044890 0.804224820 C7 C 0.455770930 0.156897280 0.848358360 C8 C 0.258682590 0.418560820 0.780306760 C9 C 0.360681230 0.383598260 0.711016780 C10 C 0.364853230 0.445763030 0.642016700 C11 C 0.268050440 0.545185220 0.638875510 C12 C 0.165098600 0.580892080 0.708377060 C13 C 0.165040370 0.512471160 0.779606570 C14 C 0.169922040 0.313281700 0.839131060 C15 C 0.114786180 0.324805930 0.939596820 C16 C 0.019279130 0.308269890 0.947801300 C17 C -0.025524070 0.279630980 0.856710190 C18 C 0.029509020 0.267894000 0.755331980 C19 C 0.129895660 0.286179750 0.750876080 C20 C 0.273435430 0.361379110 0.967231340 C21 C 0.178173760 0.354254150 1.018037950 C22 C 0.160987440 0.374100110 1.123164690 C23 C 0.237569470 0.401824750 1.182274940 C24 C 0.333631210 0.409151140 1.131673030 C25 C 0.347970270 0.387498870 1.020750850 C26 C 0.407300460 0.436052070 1.189650480 C27 C 0.394419670 0.457867260 1.300083610 C28 C 0.224267950 0.422708390 1.288838980 C29 C -0.014586720 0.240138460 0.667600080 C30 C -0.114379450 0.221613860 0.670497160 C31 C -0.121925400 0.261969030 0.860469480 C32 C 0.634158320 -0.010503350 0.837633360 C33 C 0.748435550 -0.083031080 0.794657130 C34 C 0.728973040 0.046873590 0.679702930 C35 C 0.071829570 0.677320460 0.704703240 C36 C 0.070291360 0.746475030 0.634359730 C37 C 0.267562430 0.611263320 0.570630650 H1 H 0.592140210 0.235755640 0.625007730 H2 H 0.418395500 0.134956570 0.909926510 H3 H 0.440441570 0.421316930 0.589148340 H4 H 0.089003520 0.537794390 0.832022070 H5 H -0.023721120 0.316414100 1.022348100 H6 H 0.172082650 0.277782840 0.675937570 H7 H 0.090087250 0.369282530 1.163184160 H8 H 0.419128300 0.392590670 0.981684800 H9 H -0.168314760 0.268951830 0.932649090 H10 H 0.025717150 0.231203390 0.591775350 H11 H 0.479062650 0.441721690 1.152751910 H12 H 0.155132900 0.419100260 1.332855900 H13 H 0.287247340 0.463752870 1.420525300 H14 H -0.232847180 0.222324470 0.777003640 H15 H 0.175672340 0.752271050 0.519123680 H16 H 0.340529270 0.590979690 0.516128390 H17 H -0.005210760 0.704636540 0.756091180 H18 H 0.868816670 -0.095577080 0.682968030 H19 H 0.771598200 0.063703470 0.618028480 H20 H 0.599060600 -0.034471490 0.898946470 N1 N -0.162197170 0.235118080 0.773525630 N2 N 0.297630450 0.448597130 1.342493170 N3 N 0.788128410 -0.045254880 0.714231710 N4 N 0.175288200 0.704378050 0.569375750 O1 O 0.453659700 0.482183940 1.358929020 O2 O -0.160718930 0.196904200 0.598696940 O3 O 0.812346050 -0.168908320 0.817762160 O4 O -0.006515460 0.832726690 0.624201830 #END data_SH1_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 26.061 _cell_length_b 13.3082 _cell_length_c 12.4263 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.786391100 0.077268610 0.336206370 C2 C 0.794829370 0.082733110 0.214197260 C3 C 0.828444910 0.002704730 0.179511640 C4 C 0.841097560 -0.006390010 0.073280880 C5 C 0.820942730 0.063509110 -0.002965110 C6 C 0.787085520 0.144244780 0.031353220 C7 C 0.774928320 0.150543600 0.144161370 C8 C 0.818777140 -0.014418020 0.367480750 C9 C 0.843106250 -0.056788260 0.273370840 C10 C 0.873871900 -0.139391260 0.283108690 C11 C 0.881783020 -0.183411330 0.386580080 C12 C 0.857422750 -0.141176340 0.481658400 C13 C 0.825378340 -0.054122440 0.467086430 C14 C 0.802215920 0.173568610 0.395324440 C15 C 0.759182570 0.214171230 0.454340260 C16 C 0.764889190 0.300272480 0.512973620 C17 C 0.813511510 0.349674860 0.515525510 C18 C 0.856996620 0.309243770 0.456333690 C19 C 0.848981830 0.218361070 0.395795410 C20 C 0.729733380 0.067197200 0.367799790 C21 C 0.714798400 0.149038460 0.437482900 C22 C 0.665663980 0.154667090 0.475286340 C23 C 0.629298080 0.079372810 0.445543560 C24 C 0.644052830 -0.003218760 0.375442230 C25 C 0.696279960 -0.005724110 0.337805240 C26 C 0.608530710 -0.075738890 0.347118120 C27 C 0.556392770 -0.074503010 0.383760450 C28 C 0.579075170 0.081358410 0.481417860 C29 C 0.903921340 0.357674070 0.459353570 C30 C 0.912630620 0.448175660 0.519126950 C31 C 0.821459260 0.436985280 0.573528670 C32 C 0.767781510 0.211544770 -0.043146840 C33 C 0.779448220 0.206483930 -0.155721150 C34 C 0.832475800 0.057865690 -0.111427740 C35 C 0.865335930 -0.184395570 0.581490850 C36 C 0.897088990 -0.271024080 0.597574830 C37 C 0.912521720 -0.267023820 0.401112220 H1 H 0.866268680 -0.065830360 0.045168800 H2 H 0.749734880 0.210264760 0.171224980 H3 H 0.892585110 -0.172651420 0.213679780 H4 H 0.806899130 -0.021596600 0.537082860 H5 H 0.733169730 0.332306680 0.557996950 H6 H 0.880973560 0.187115420 0.351145940 H7 H 0.653480910 0.215369370 0.527729060 H8 H 0.707975070 -0.066768160 0.285466610 H9 H 0.791228500 0.472315920 0.619937910 H10 H 0.936532210 0.328205060 0.415592020 H11 H 0.619116100 -0.137521610 0.294985990 H12 H 0.564778970 0.140085310 0.533863970 H13 H 0.508965900 0.011583670 0.478782120 H14 H 0.873090350 0.545794210 0.617188790 H15 H 0.941864890 -0.368109410 0.509293790 H16 H 0.932146570 -0.303348340 0.334796070 H17 H 0.847386250 -0.153548740 0.652766540 H18 H 0.821621190 0.119954110 -0.260661970 H19 H 0.857364240 0.000176840 -0.144039930 H20 H 0.742550070 0.271904440 -0.018451990 N1 N 0.867615250 0.481865660 0.574493230 N2 N 0.545676400 0.009530340 0.452137860 N3 N 0.812970140 0.124655740 -0.181366560 N4 N 0.919279710 -0.306875850 0.499392000 O1 O 0.521912730 -0.133974920 0.364195330 O2 O 0.952073480 0.497165340 0.527650220 O3 O 0.764763150 0.261277620 -0.228362390 O4 O 0.906815010 -0.315318930 0.681246430 #END data_SH1_01680 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.4976 _cell_length_b 17.0107 _cell_length_c 21.0981 _cell_angle_alpha 90.0 _cell_angle_beta 110.7453 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.630378370 0.749998790 0.471627140 C2 C 0.651812480 0.749985870 0.548038460 C3 C 0.553142210 0.749981720 0.560391400 C4 C 0.554009760 0.749976510 0.625330340 C5 C 0.652767060 0.749982870 0.680717660 C6 C 0.752392150 0.749983660 0.668673990 C7 C 0.747164800 0.749981340 0.599328220 C8 C 0.508941020 0.750003810 0.441671340 C9 C 0.465657170 0.749987410 0.495259460 C10 C 0.358433070 0.749986320 0.479723800 C11 C 0.289682010 0.749992970 0.410398540 C12 C 0.332676970 0.750010270 0.356193400 C13 C 0.446179670 0.750019570 0.375243180 C14 C 0.680397460 0.820106480 0.448412630 C15 C 0.751413390 0.792929180 0.415471070 C16 C 0.804617950 0.845974150 0.390791080 C17 C 0.789593030 0.928173660 0.397747350 C18 C 0.718238740 0.955960310 0.430839180 C19 C 0.664082850 0.897695150 0.455971140 C20 C 0.680382940 0.679889180 0.448400990 C21 C 0.751407630 0.707069200 0.415466070 C22 C 0.804609860 0.654028050 0.390781240 C23 C 0.789595570 0.571828570 0.397740460 C24 C 0.718237580 0.544037690 0.430827650 C25 C 0.664062720 0.602298890 0.455949920 C26 C 0.704278590 0.464298690 0.437310140 C27 C 0.757497350 0.405452080 0.412639480 C28 C 0.841403820 0.515573110 0.373723350 C29 C 0.704251430 1.035697810 0.437307240 C30 C 0.757451430 1.094548500 0.412627050 C31 C 0.841367980 0.984433230 0.373709800 C32 C 0.847597430 0.749998630 0.722678640 C33 C 0.854383000 0.750005100 0.792021490 C34 C 0.658320640 0.749987680 0.747439630 C35 C 0.265390690 0.750009830 0.289220130 C36 C 0.152253400 0.750003010 0.269280140 C37 C 0.180594480 0.749993020 0.391769090 H1 H 0.481000120 0.749974060 0.635964840 H2 H 0.820665100 0.749977210 0.589376980 H3 H 0.323931680 0.749972510 0.519028080 H4 H 0.479668700 0.750035860 0.335502140 H5 H 0.858406420 0.827079640 0.365845570 H6 H 0.610563350 0.917325280 0.480800650 H7 H 0.858400040 0.672925580 0.365838180 H8 H 0.610524880 0.582661530 0.480763270 H9 H 0.895914890 0.969020760 0.348403530 H10 H 0.651321340 1.056997120 0.461847520 H11 H 0.651353690 0.442993580 0.461852200 H12 H 0.895966730 0.530989930 0.348429890 H13 H 0.864070920 0.397835300 0.363239670 H14 H 0.863981250 1.102173560 0.363195020 H15 H 0.038002560 0.750003330 0.312964210 H16 H 0.141781240 0.749988890 0.428788320 H17 H 0.296575380 0.750023170 0.248491560 H18 H 0.755657540 0.750001680 0.847265720 H19 H 0.588092900 0.749983730 0.761070420 H20 H 0.922195370 0.749996540 0.714272130 N1 N 0.825723700 1.061374400 0.380949240 N2 N 0.825786240 0.438631580 0.380976630 N3 N 0.752335740 0.749999310 0.798552460 N4 N 0.117816520 0.749991500 0.326146930 O1 O 0.751424250 0.333953610 0.415467520 O2 O 0.751369600 1.166044510 0.415453510 O3 O 0.933315610 0.750012810 0.843434950 O4 O 0.085487810 0.750008860 0.212221620 #END data_SH1_01681 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6098 _cell_length_b 19.7084 _cell_length_c 14.1145 _cell_angle_alpha 90.0 _cell_angle_beta 74.6881 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383657070 0.383115020 0.722799920 C2 C 0.313031980 0.325606760 0.773113740 C3 C 0.274214390 0.339398770 0.876830120 C4 C 0.209545030 0.294444090 0.935826560 C5 C 0.180691910 0.233939900 0.894418800 C6 C 0.219453170 0.219720270 0.790092950 C7 C 0.287349350 0.268701130 0.731116170 C8 C 0.381022720 0.431212150 0.808857960 C9 C 0.315841800 0.404066540 0.898716570 C10 C 0.302603220 0.439013790 0.984752960 C11 C 0.353447650 0.502336630 0.985245430 C12 C 0.419168610 0.529972460 0.895089090 C13 C 0.430587920 0.491180330 0.806415290 C14 C 0.491319880 0.358837890 0.670237470 C15 C 0.515749290 0.376720930 0.567379600 C16 C 0.608440140 0.359784790 0.506682670 C17 C 0.680757190 0.324418380 0.545474510 C18 C 0.656704320 0.306256450 0.648923290 C19 C 0.558016580 0.325253290 0.709763080 C20 C 0.349234340 0.416792530 0.638982900 C21 C 0.428744040 0.412206400 0.548240350 C22 C 0.413933660 0.439113120 0.463892270 C23 C 0.319652110 0.471678420 0.466028810 C24 C 0.239281800 0.476487360 0.557087340 C25 C 0.258684020 0.447341870 0.643912180 C26 C 0.148253170 0.508125950 0.558345700 C27 C 0.127549920 0.537418210 0.472701030 C28 C 0.300543200 0.499768290 0.382883720 C29 C 0.727292670 0.272009380 0.685745610 C30 C 0.825865880 0.252675280 0.626346990 C31 C 0.775680110 0.306034190 0.487423800 C32 C 0.191037730 0.160968520 0.750737790 C33 C 0.123566670 0.111635720 0.808254570 C34 C 0.115507870 0.186692780 0.950674290 C35 C 0.468048310 0.591345940 0.896375390 C36 C 0.457619180 0.630668050 0.983887890 C37 C 0.342802140 0.539837120 1.070176540 H1 H 0.179329990 0.303619160 1.013946250 H2 H 0.317006510 0.258946890 0.653165150 H3 H 0.254055390 0.419727270 1.053237540 H4 H 0.479303150 0.510995720 0.738476400 H5 H 0.628651010 0.372627910 0.429157910 H6 H 0.538739260 0.312125320 0.787093300 H7 H 0.472440190 0.436337000 0.394792810 H8 H 0.199625070 0.450456080 0.712491120 H9 H 0.799983600 0.317515620 0.409633190 H10 H 0.710154000 0.258257780 0.762629920 H11 H 0.087939660 0.511977780 0.625729380 H12 H 0.356079910 0.498497400 0.311962440 H13 H 0.197787540 0.550524360 0.325768930 H14 H 0.911569700 0.259514980 0.482823880 H15 H 0.383315790 0.626384530 1.131042580 H16 H 0.295391040 0.523096340 1.140593920 H17 H 0.517129310 0.612364130 0.829682840 H18 H 0.041871560 0.095876030 0.951526130 H19 H 0.083043230 0.193174350 1.028949820 H20 H 0.219447690 0.149900580 0.673182710 N1 N 0.842219350 0.272785570 0.525883860 N2 N 0.211134240 0.530094500 0.387027790 N3 N 0.089659720 0.130204710 0.909768810 N4 N 0.391539880 0.599260630 1.068487880 O1 O 0.050639550 0.566387760 0.465050620 O2 O 0.893862360 0.222556920 0.650579840 O3 O 0.093368220 0.058351500 0.781739960 O4 O 0.496736590 0.685087230 0.993819900 #END data_SH1_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 30.3379 _cell_length_b 13.4473 _cell_length_c 25.2191 _cell_angle_alpha 90.0 _cell_angle_beta 121.8668 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.055100380 0.201761200 0.623101520 C2 C 0.071354200 0.093589010 0.643214050 C3 C 0.085446310 0.046342150 0.602764490 C4 C 0.101203280 -0.050646200 0.612431460 C5 C 0.103634860 -0.104812720 0.662611320 C6 C 0.089513160 -0.057749510 0.703515300 C7 C 0.073174560 0.044570320 0.691355840 C8 C 0.061414820 0.211232460 0.566851200 C9 C 0.079363480 0.118380800 0.556007520 C10 C 0.087606340 0.110402280 0.507905390 C11 C 0.078396710 0.194178600 0.468563780 C12 C 0.060329310 0.287869690 0.479195120 C13 C 0.052234400 0.292412380 0.530482700 C14 C -0.000033400 0.225022950 0.607365860 C15 C 0.000955160 0.305152150 0.646146930 C16 C -0.044220860 0.337882770 0.639794630 C17 C -0.092253610 0.292515320 0.594713000 C18 C -0.093548670 0.211835860 0.555514740 C19 C -0.044890240 0.180092830 0.564042580 C20 C 0.087673410 0.277187740 0.674990550 C21 C 0.054661280 0.337092190 0.687557560 C22 C 0.075842790 0.409286430 0.732373240 C23 C 0.130643620 0.425063250 0.766592980 C24 C 0.164112430 0.365060840 0.754199800 C25 C 0.139881630 0.289986670 0.706512700 C26 C 0.217139370 0.380943910 0.787616060 C27 C 0.241953890 0.455281000 0.835241070 C28 C 0.154155160 0.497046940 0.812458160 C29 C -0.140277000 0.168417540 0.511994740 C30 C -0.189084140 0.198987790 0.502840110 C31 C -0.139123150 0.322671730 0.586290390 C32 C 0.092000520 -0.110883740 0.751973280 C33 C 0.108160940 -0.212746720 0.764797060 C34 C 0.119294850 -0.203109420 0.674533680 C35 C 0.051533830 0.368553430 0.440820300 C36 C 0.059368890 0.365449360 0.389560480 C37 C 0.086092840 0.190289500 0.419221040 H1 H 0.111994850 -0.087843450 0.582714910 H2 H 0.062498810 0.080889810 0.721383290 H3 H 0.101081100 0.041498080 0.498774200 H4 H 0.038765100 0.361674720 0.539117020 H5 H -0.044528020 0.397937860 0.668353520 H6 H -0.045101720 0.120016190 0.535227350 H7 H 0.051896560 0.455282210 0.742704570 H8 H 0.164230660 0.244533810 0.696627620 H9 H -0.141781570 0.382192960 0.613442650 H10 H -0.141669330 0.108324960 0.482585220 H11 H 0.242396610 0.336696180 0.778758870 H12 H 0.132213910 0.545087190 0.824748880 H13 H 0.222698900 0.563141200 0.877446520 H14 H -0.217876080 0.301214520 0.537670490 H15 H 0.082854580 0.266744040 0.346925830 H16 H 0.099487740 0.123547070 0.407913210 H17 H 0.038083960 0.438624210 0.448328720 H18 H 0.132728210 -0.324237690 0.730461580 H19 H 0.130506500 -0.243982330 0.646436970 H20 H 0.081577350 -0.076558310 0.782690470 N1 N -0.183728080 0.278655550 0.543520590 N2 N 0.205806550 0.510252020 0.843925720 N3 N 0.121212000 -0.252258830 0.722070170 N4 N 0.077121840 0.270264060 0.382969120 O1 O 0.288049170 0.475869280 0.867533850 O2 O -0.232433460 0.166391370 0.466156840 O3 O 0.111846710 -0.266739560 0.805924920 O4 O 0.052931160 0.431435590 0.352824300 #END data_SH1_01683 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.9281 _cell_length_b 21.0438 _cell_length_c 38.5539 _cell_angle_alpha 90.0 _cell_angle_beta 141.8098 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114585250 0.965246710 0.938031820 C2 C 0.076611900 1.028114650 0.908068220 C3 C 0.073675330 1.020291870 0.869890540 C4 C 0.041957440 1.070666970 0.838766890 C5 C 0.011846370 1.130895400 0.844215370 C6 C 0.014596510 1.139124830 0.882553350 C7 C 0.048588610 1.084572250 0.914381340 C8 C 0.133019840 0.920695220 0.912888950 C9 C 0.108206830 0.954514460 0.872839550 C10 C 0.119149910 0.923617130 0.845358610 C11 C 0.155140860 0.857895820 0.856449970 C12 C 0.180265480 0.823548690 0.896703950 C13 C 0.167424590 0.858271120 0.924538810 C14 C 0.241493500 0.970191740 1.002139380 C15 C 0.209921520 0.951758410 1.027074850 C16 C 0.308932330 0.952701620 1.084033500 C17 C 0.443368540 0.971956750 1.118628310 C18 C 0.475896050 0.990569190 1.093827470 C19 C 0.367971470 0.988758810 1.033617770 C20 C 0.007191430 0.941998310 0.929025040 C21 C 0.066449000 0.934496790 0.982304360 C22 C -0.011811510 0.914113880 0.983946810 C23 C -0.152093780 0.900331080 0.932819070 C24 C -0.212435950 0.907768910 0.879038810 C25 C -0.125635430 0.929368000 0.879589370 C26 C -0.348407200 0.894297770 0.829769020 C27 C -0.436376290 0.872761920 0.828382800 C28 C -0.236007530 0.879573100 0.932007590 C29 C 0.606423770 1.009134630 1.127713220 C30 C 0.715136390 1.011243760 1.187697820 C31 C 0.547482500 0.973791180 1.176485930 C32 C -0.014714110 1.197660150 0.887515750 C33 C -0.048746780 1.252485700 0.856199870 C34 C -0.020871740 1.183476710 0.813764010 C35 C 0.215051110 0.759902930 0.907132220 C36 C 0.228318970 0.724556860 0.879848400 C37 C 0.167653690 0.824277840 0.829857620 H1 H 0.039056650 1.066034290 0.809795660 H2 H 0.051129650 1.089818440 0.943178860 H3 H 0.101034250 0.947936420 0.815084350 H4 H 0.185789240 0.833436280 0.954695200 H5 H 0.287840880 0.939083410 1.103798820 H6 H 0.390340350 1.002482530 1.014379910 H7 H 0.030247640 0.908093580 1.023417870 H8 H -0.168875510 0.935183730 0.839877600 H9 H 0.532361870 0.960727350 1.198488920 H10 H 0.631704480 1.023073930 1.109677960 H11 H -0.394321060 0.899676430 0.789518850 H12 H -0.199618070 0.872718290 0.970085310 H13 H -0.428348460 0.851792910 0.883081530 H14 H 0.748650970 0.993305550 1.250345590 H15 H 0.210593270 0.738222580 0.821436690 H16 H 0.150804380 0.846072520 0.799286240 H17 H 0.233964950 0.733897950 0.937012600 H18 H -0.072605910 1.277825220 0.797262600 H19 H -0.025324140 1.181650920 0.784250890 H20 H -0.012957740 1.204294720 0.915925540 N1 N 0.673013110 0.992099380 1.207999740 N2 N -0.367628110 0.866968250 0.883282480 N3 N -0.048739740 1.239565240 0.819734700 N4 N 0.201636870 0.762470710 0.841103270 O1 O -0.557041940 0.859509390 0.787750850 O2 O 0.833420770 1.026728510 1.221627150 O3 O -0.076294590 1.306149960 0.857100880 O4 O 0.258261620 0.668672060 0.885655170 #END data_SH1_01684 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 11.9585 _cell_length_b 35.6487 _cell_length_c 16.792 _cell_angle_alpha 90.0 _cell_angle_beta 110.8468 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031972850 0.875022610 0.942627660 C2 C 0.029471320 0.842928570 0.881189360 C3 C -0.025061150 0.855360780 0.793955310 C4 C -0.036389470 0.831077510 0.728611090 C5 C 0.005882050 0.793454580 0.747063040 C6 C 0.060868950 0.780743150 0.834705430 C7 C 0.070697350 0.807417370 0.901228810 C8 C -0.026953700 0.907105240 0.881162810 C9 C -0.059604910 0.894658950 0.793938780 C10 C -0.113609440 0.918931150 0.728575360 C11 C -0.137464020 0.956555640 0.746999650 C12 C -0.104855060 0.969280960 0.834632140 C13 C -0.048172420 0.942618460 0.901175960 C14 C -0.032952270 0.865563450 1.004094110 C15 C 0.047748270 0.869220600 1.091317260 C16 C 0.008057120 0.862058260 1.156680430 C17 C -0.113318340 0.850976470 1.138256460 C18 C -0.195056870 0.847239640 1.050624600 C19 C -0.148829840 0.855102320 0.984080940 C20 C 0.158347560 0.884485460 1.004064720 C21 C 0.164889150 0.880805880 1.091299460 C22 C 0.269936190 0.887956660 1.156642910 C23 C 0.372863530 0.899049180 1.138188510 C24 C 0.366951070 0.902812080 1.050546600 C25 C 0.254187120 0.894962340 0.984023580 C26 C 0.467167340 0.913567800 1.033375970 C27 C 0.580141260 0.921493630 1.098716270 C28 C 0.481435930 0.906625910 1.201797570 C29 C -0.312434700 0.836492380 1.033481610 C30 C -0.360049260 0.828547730 1.098842760 C31 C -0.158269720 0.843388350 1.201885340 C32 C 0.101497320 0.744245710 0.851874310 C33 C 0.092489630 0.717303190 0.786533240 C34 C -0.003300280 0.767698860 0.683453270 C35 C -0.128350870 1.005779590 0.851774580 C36 C -0.184681530 1.032709550 0.786412100 C37 C -0.191895760 0.982298960 0.683370260 H1 H -0.077012220 0.839721170 0.662544960 H2 H 0.111465010 0.798436010 0.966971860 H3 H -0.139015110 0.910277900 0.662515810 H4 H -0.023227350 0.951608340 0.966913210 H5 H 0.066874250 0.864598440 1.222739870 H6 H -0.208487020 0.852459620 0.918343120 H7 H 0.277192240 0.885397530 1.222709290 H8 H 0.248097740 0.897625960 0.918279840 H9 H -0.103735800 0.845462030 1.268886210 H10 H -0.374004260 0.833630320 0.968484230 H11 H 0.463727520 0.916451480 0.968371510 H12 H 0.493914080 0.904533240 1.268804190 H13 H 0.655989060 0.922494330 1.229583010 H14 H -0.305013980 0.827511840 1.229712430 H15 H -0.253168500 1.036185030 0.655542340 H16 H -0.219184810 0.975237510 0.616369690 H17 H -0.104443680 1.015534430 0.916771460 H18 H 0.030136320 0.713804440 0.655664740 H19 H -0.042990830 0.774749230 0.616447350 H20 H 0.142563370 0.734500630 0.916878130 N1 N -0.272850640 0.833017500 1.182703660 N2 N 0.576816450 0.917003940 1.182588830 N3 N 0.037227120 0.732481930 0.702660450 N4 N -0.213246120 1.017517830 0.702551660 O1 O 0.673957800 0.931135410 1.091230110 O2 O -0.461331520 0.818901790 1.091382450 O3 O 0.124974190 0.684577100 0.794019620 O4 O -0.209710800 1.065432730 0.793871750 #END data_SH1_01685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.8024 _cell_length_b 13.288 _cell_length_c 30.419 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095496010 0.131085780 0.366375400 C2 C 0.139635830 0.124490910 0.406657710 C3 C 0.124925370 0.204291710 0.437311260 C4 C 0.158730620 0.212427460 0.475644620 C5 C 0.208533820 0.141766800 0.485169420 C6 C 0.223606810 0.061249490 0.454474570 C7 C 0.186583310 0.055961040 0.414558450 C8 C 0.054015400 0.223169310 0.377300350 C9 C 0.072494330 0.264711850 0.419336260 C10 C 0.041516510 0.347497020 0.435460720 C11 C -0.009078230 0.392514810 0.410569010 C12 C -0.027937920 0.351117820 0.368235010 C13 C 0.006206710 0.263845260 0.352709830 C14 C 0.132264800 0.141491380 0.322911290 C15 C 0.115632700 0.060175660 0.293502650 C16 C 0.143053750 0.054920650 0.252763960 C17 C 0.188101320 0.130097130 0.239496830 C18 C 0.205069920 0.212163290 0.268919350 C19 C 0.174843230 0.214274320 0.311481340 C20 C 0.056074740 0.035169940 0.358638750 C21 C 0.068980620 -0.004930880 0.315380360 C22 C 0.038761420 -0.090633260 0.301672800 C23 C -0.005506210 -0.140133920 0.330297960 C24 C -0.018736420 -0.100211740 0.373881160 C25 C 0.014337300 -0.009721270 0.386748010 C26 C -0.061688380 -0.148746880 0.401347000 C27 C -0.095050850 -0.238862890 0.389123320 C28 C -0.037424190 -0.227079320 0.318135210 C29 C 0.248749030 0.284584830 0.255744630 C30 C 0.279323300 0.283736090 0.213527450 C31 C 0.217295770 0.128499130 0.198658130 C32 C 0.271939100 -0.006780140 0.464016220 C33 C 0.309296610 -0.002722690 0.503561250 C34 C 0.244269980 0.146442220 0.523450750 C35 C -0.077005460 0.395290140 0.344394660 C36 C -0.111531490 0.482154240 0.359304550 C37 C -0.042055820 0.476355750 0.425297670 H1 H 0.148619750 0.271678450 0.499212770 H2 H 0.197149320 -0.003590570 0.391281470 H3 H 0.054479730 0.380146290 0.466943590 H4 H -0.007197820 0.231940070 0.321206420 H5 H 0.131377080 -0.005386800 0.230061700 H6 H 0.186917060 0.274910910 0.333863730 H7 H 0.047619030 -0.122282810 0.269341220 H8 H 0.005064570 0.021149830 0.419131500 H9 H 0.207486330 0.070182670 0.174675220 H10 H 0.261706030 0.345981190 0.277390710 H11 H -0.071876590 -0.119662700 0.433849610 H12 H -0.030473840 -0.262027880 0.286300020 H13 H -0.101971740 -0.335736010 0.336558800 H14 H 0.280657360 0.198451600 0.157070150 H15 H -0.113350090 0.578553330 0.412232600 H16 H -0.031192680 0.512115780 0.456441200 H17 H -0.091415750 0.365073000 0.312850620 H18 H 0.316781970 0.082952210 0.559680890 H19 H 0.236304640 0.203896710 0.548139860 H20 H 0.283540760 -0.066989340 0.441395980 N1 N 0.259500580 0.200216930 0.187045400 N2 N -0.078811920 -0.272075070 0.345737630 N3 N 0.290848610 0.078959330 0.531558450 N4 N -0.089460130 0.517141300 0.401193800 O1 O -0.133731110 -0.287889590 0.410456650 O2 O 0.318330140 0.343153480 0.198423270 O3 O 0.352802890 -0.058225710 0.515413270 O4 O -0.155350820 0.527266680 0.341223290 #END data_SH1_01686 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 56.4987 _cell_length_b 13.1279 _cell_length_c 11.7902 _cell_angle_alpha 90.0 _cell_angle_beta 153.6564 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209004280 0.794938490 0.886935330 C2 C 0.263499710 0.784460080 1.178895680 C3 C 0.271544560 0.866670830 1.293100740 C4 C 0.317729860 0.872021840 1.552608670 C5 C 0.357858650 0.796070360 1.709644060 C6 C 0.350039920 0.713101730 1.596050620 C7 C 0.300686030 0.710915250 1.321752440 C8 C 0.186794140 0.891906320 0.846633440 C9 C 0.224573830 0.932460040 1.089645410 C10 C 0.212723010 1.019094360 1.097770000 C11 C 0.162910740 1.069102170 0.865230220 C12 C 0.124690350 1.028728770 0.619936790 C13 C 0.139089510 0.937270650 0.621768470 C14 C 0.212694090 0.801743080 0.773157220 C15 C 0.182114990 0.720916470 0.589981660 C16 C 0.179961760 0.712782380 0.465321510 C17 C 0.208039320 0.784475840 0.517119880 C18 C 0.238895050 0.866029620 0.701223670 C19 C 0.239886480 0.871259610 0.827423750 C20 C 0.173037080 0.701622070 0.749099350 C21 C 0.157833170 0.659606490 0.575256720 C22 C 0.125678960 0.575715750 0.432404950 C23 C 0.107272320 0.530000280 0.456044860 C24 C 0.122409320 0.571867670 0.630611400 C25 C 0.156343360 0.660326040 0.776747370 C26 C 0.104367310 0.526997790 0.652071190 C27 C 0.070581710 0.438949000 0.508270780 C28 C 0.074673640 0.445021720 0.316231190 C29 C 0.265937030 0.935066880 0.749964280 C30 C 0.265425280 0.931082510 0.626300910 C31 C 0.207241230 0.779871870 0.396521320 C32 C 0.389161310 0.639945280 1.749880260 C33 C 0.438525970 0.640854350 2.023145210 C34 C 0.405349830 0.797745480 1.973220470 C35 C 0.076559650 1.077747920 0.395854550 C36 C 0.061530860 1.168824440 0.390218270 C37 C 0.148846190 1.156979100 0.862186970 H1 H 0.324745230 0.932992510 1.643097070 H2 H 0.294158370 0.649600610 1.233677500 H3 H 0.240411440 1.051100400 1.277814460 H4 H 0.111083590 0.906057250 0.440639400 H5 H 0.157282070 0.652770470 0.326890910 H6 H 0.262693720 0.931565080 0.965339410 H7 H 0.113687310 0.542690660 0.300457230 H8 H 0.168035460 0.692603400 0.907883340 H9 H 0.185295260 0.721689750 0.256744780 H10 H 0.289014960 0.996053070 0.886620770 H11 H 0.115399490 0.557555260 0.781432830 H12 H 0.061454360 0.408843410 0.181776850 H13 H 0.034095800 0.341341910 0.239203870 H14 H 0.233225990 0.844392810 0.359744780 H15 H 0.091740970 1.266765460 0.640125750 H16 H 0.174880110 1.192320780 1.035910330 H17 H 0.047833380 1.048333210 0.212281700 H18 H 0.477072070 0.727118410 2.309164630 H19 H 0.414516360 0.856709660 2.073883550 H20 H 0.383740950 0.577874700 1.667272100 N1 N 0.234028650 0.848345500 0.448959280 N2 N 0.057958370 0.403584140 0.342345310 N3 N 0.442404880 0.725294190 2.116248700 N4 N 0.101709730 1.202420020 0.640557980 O1 O 0.052330070 0.393143980 0.511332760 O2 O 0.287606350 0.987399590 0.653858810 O3 O 0.475680810 0.580818910 2.177271650 O4 O 0.020456540 1.218346680 0.205503740 #END data_SH1_01687 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.9383 _cell_length_b 40.1326 _cell_length_c 9.9701 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.735832920 0.598450260 0.471132610 C2 C 0.781582890 0.574547340 0.393442470 C3 C 0.770585450 0.540648130 0.437001390 C4 C 0.806345940 0.515232620 0.380515070 C5 C 0.854503820 0.522379740 0.278491710 C6 C 0.865840750 0.556437310 0.234137430 C7 C 0.826874260 0.582312420 0.296810840 C8 C 0.697542380 0.574581060 0.563699520 C9 C 0.719121530 0.540668440 0.541249020 C10 C 0.691293680 0.515278340 0.613562860 C11 C 0.640904630 0.522465420 0.711134110 C12 C 0.618935670 0.556537030 0.734276530 C13 C 0.649825980 0.582384710 0.655491940 C14 C 0.774422640 0.625574330 0.547204550 C15 C 0.752746400 0.658224410 0.504208940 C16 C 0.780808500 0.686076410 0.559463450 C17 C 0.831526200 0.682705040 0.659664150 C18 C 0.853591650 0.649924190 0.703442140 C19 C 0.822455570 0.621372670 0.642100520 C20 C 0.689789650 0.619098000 0.380148160 C21 C 0.700924380 0.654258790 0.401910890 C22 C 0.664958280 0.677211890 0.330765110 C23 C 0.616461370 0.666248850 0.235069580 C24 C 0.604981450 0.630901610 0.212630790 C25 C 0.644162650 0.607730720 0.290153660 C26 C 0.557898120 0.620551020 0.119698310 C27 C 0.518439050 0.643235210 0.041613780 C28 C 0.578670460 0.688379580 0.160283940 C29 C 0.902742630 0.646937220 0.800560160 C30 C 0.934307680 0.675056120 0.862735100 C31 C 0.861623210 0.710031140 0.718980480 C32 C 0.912606040 0.563086860 0.135268500 C33 C 0.951854060 0.537671310 0.071746340 C34 C 0.892091900 0.497637860 0.217904770 C35 C 0.570095770 0.563224770 0.829006090 C36 C 0.538784610 0.537836560 0.908360570 C37 C 0.611045500 0.497750380 0.787141310 H1 H 0.799028180 0.489558800 0.411458070 H2 H 0.834651050 0.607860130 0.265001140 H3 H 0.706623800 0.489594910 0.598608080 H4 H 0.634075570 0.607943210 0.671382600 H5 H 0.765413230 0.710882170 0.528907410 H6 H 0.838279650 0.596725820 0.673485340 H7 H 0.672372910 0.703762800 0.345236700 H8 H 0.636275830 0.581271100 0.274773760 H9 H 0.848268190 0.735363390 0.692467810 H10 H 0.919521630 0.622655150 0.833859400 H11 H 0.548966390 0.594301850 0.102228340 H12 H 0.583931440 0.715135480 0.170485710 H13 H 0.505946700 0.693751140 0.016580820 H14 H 0.930988550 0.726275960 0.855915170 H15 H 0.542163690 0.486970590 0.933465970 H16 H 0.624352050 0.471702700 0.776537940 H17 H 0.553387120 0.588495870 0.847011070 H18 H 0.964365340 0.486800970 0.078346960 H19 H 0.886917120 0.471597610 0.244733410 H20 H 0.921428740 0.588346820 0.101525930 N1 N 0.909211120 0.706122820 0.813011770 N2 N 0.533399430 0.677365760 0.070931350 N3 N 0.937055190 0.505080400 0.122179750 N4 N 0.563757630 0.505229730 0.878227150 O1 O 0.475745320 0.637028840 -0.042681320 O2 O 0.977911600 0.675452760 0.948829670 O3 O 0.994263820 0.540559550 -0.015955130 O4 O 0.495478750 0.540758390 0.994261010 #END data_SH1_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 _cell_length_a 21.4967 _cell_length_b 15.3555 _cell_length_c 15.002 _cell_angle_alpha 90.0 _cell_angle_beta 126.4699 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104235630 0.262612450 0.186748060 C2 C 0.131829480 0.168777080 0.195557380 C3 C 0.099174440 0.134000230 0.086549370 C4 C 0.116316190 0.050920570 0.075277890 C5 C 0.166549260 -0.001126010 0.171643210 C6 C 0.199634010 0.033438940 0.281625730 C7 C 0.179772080 0.121333760 0.289012400 C8 C 0.052339510 0.277698850 0.061077710 C9 C 0.050504210 0.200698390 0.004203280 C10 C 0.007513670 0.200029870 -0.108810010 C11 C -0.035435390 0.275699830 -0.170111930 C12 C -0.033865610 0.353435480 -0.113433890 C13 C 0.012310640 0.350801350 0.005706660 C14 C 0.062046730 0.275623020 0.239756940 C15 C 0.100391430 0.341701170 0.324843700 C16 C 0.072208890 0.363615400 0.382895960 C17 C 0.004823240 0.320916570 0.358966290 C18 C -0.034077920 0.254351780 0.273438140 C19 C -0.002076930 0.233637660 0.214677250 C20 C 0.170745690 0.328339460 0.250620200 C21 C 0.166953320 0.373979140 0.331498650 C22 C 0.221014780 0.435774360 0.397778470 C23 C 0.281088510 0.454867390 0.386612290 C24 C 0.285272800 0.409198110 0.305392220 C25 C 0.226924190 0.344693330 0.237573600 C26 C 0.343698990 0.428180040 0.295265840 C27 C 0.402270990 0.492142400 0.362011200 C28 C 0.337308350 0.516747190 0.451508670 C29 C -0.099304220 0.213403410 0.250913130 C30 C -0.131989520 0.233134800 0.308510130 C31 C -0.026204640 0.340524470 0.415102630 C32 C 0.248211350 -0.017520280 0.374409780 C33 C 0.268635580 -0.105113780 0.368708110 C34 C 0.185848100 -0.085595590 0.165102400 C35 C -0.075667570 0.426374160 -0.173593720 C36 C -0.121943540 0.430218730 -0.292171990 C37 C -0.079905450 0.278639240 -0.284558420 H1 H 0.092540130 0.023272330 -0.005661990 H2 H 0.203908550 0.148202760 0.370354840 H3 H 0.005167810 0.143025580 -0.153503090 H4 H 0.014173520 0.408170260 0.049387080 H5 H 0.099942780 0.413022430 0.447209860 H6 H -0.030313440 0.184154460 0.150618890 H7 H 0.219450650 0.470973470 0.459162200 H8 H 0.229120010 0.309987040 0.176544470 H9 H -0.000988120 0.389230760 0.480034310 H10 H -0.128695530 0.163776760 0.187417000 H11 H 0.347340270 0.394566060 0.235079810 H12 H 0.338632780 0.553852160 0.514063810 H13 H 0.434109550 0.578793120 0.487121290 H14 H -0.111991850 0.314089360 0.432396670 H15 H -0.152147920 0.352284260 -0.423917520 H16 H -0.084417740 0.223732840 -0.333484710 H17 H -0.074895640 0.484567750 -0.132218930 H18 H 0.247070910 -0.194885800 0.251575880 H19 H 0.163860390 -0.116550280 0.086607150 H20 H 0.273145300 0.007578420 0.456648410 N1 N -0.089665350 0.299320210 0.390857930 N2 N 0.393162660 0.533371100 0.439227050 N3 N 0.233246390 -0.133074880 0.257143560 N4 N -0.119718160 0.350711780 -0.340097620 O1 O 0.456227660 0.514225650 0.360459230 O2 O -0.188896780 0.201470220 0.295856810 O3 O 0.310633560 -0.155872520 0.444385370 O4 O -0.160992710 0.490544830 -0.353633490 #END data_SH1_01689 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.4332 _cell_length_b 12.4026 _cell_length_c 32.8353 _cell_angle_alpha 90.0 _cell_angle_beta 85.3715 _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 0.332474510 0.557500970 0.613984520 C2 C 0.445082760 0.491224050 0.638558920 C3 C 0.382287150 0.483049590 0.680704890 C4 C 0.464235970 0.427161930 0.708074350 C5 C 0.611874380 0.377066990 0.694785110 C6 C 0.675810940 0.384947830 0.652413800 C7 C 0.584882340 0.444726120 0.624793600 C8 C 0.198686500 0.586297450 0.646597480 C9 C 0.231405450 0.541259960 0.685626680 C10 C 0.126928880 0.557291520 0.719076440 C11 C -0.014342550 0.618643760 0.715208150 C12 C -0.048061860 0.664220220 0.676023900 C13 C 0.065799650 0.645018940 0.641727070 C14 C 0.412220210 0.656538770 0.593213130 C15 C 0.400517440 0.651973340 0.549589410 C16 C 0.464130860 0.732645710 0.525098340 C17 C 0.541972990 0.821202090 0.542853550 C18 C 0.554196310 0.826344720 0.586735830 C19 C 0.485246700 0.739327110 0.611192650 C20 C 0.273933610 0.495919060 0.577566170 C21 C 0.315844880 0.553618330 0.540007960 C22 C 0.274844720 0.512764850 0.503677130 C23 C 0.190594240 0.412986280 0.503083660 C24 C 0.148006900 0.354464510 0.540763210 C25 C 0.193930320 0.400945910 0.578226650 C26 C 0.066422870 0.257888430 0.539846590 C27 C 0.019729110 0.210371730 0.502867760 C28 C 0.146154750 0.367910880 0.467199890 C29 C 0.629822700 0.912474800 0.603620280 C30 C 0.699156940 0.999798390 0.579778730 C31 C 0.608426360 0.905040020 0.519529540 C32 C 0.818910610 0.336140560 0.639863420 C33 C 0.911075360 0.276330750 0.666900460 C34 C 0.699780670 0.319540410 0.721164700 C35 C -0.185235320 0.723504700 0.672610410 C36 C -0.299918660 0.743465460 0.706391290 C37 C -0.124167440 0.637384270 0.748035090 H1 H 0.419641650 0.419828820 0.739896910 H2 H 0.630714350 0.451451730 0.593078320 H3 H 0.148740210 0.524325240 0.748731870 H4 H 0.042641370 0.678388960 0.612264020 H5 H 0.456939540 0.731119580 0.492247810 H6 H 0.493231550 0.741789040 0.643975290 H7 H 0.304922440 0.554530350 0.475044350 H8 H 0.163160870 0.358438190 0.606627230 H9 H 0.604818490 0.907794290 0.486630240 H10 H 0.639558880 0.917083040 0.636245540 H11 H 0.034155530 0.213688250 0.567716280 H12 H 0.172974650 0.405971120 0.437740440 H13 H 0.034916600 0.241486600 0.441118210 H14 H 0.729298560 1.048402780 0.519732680 H15 H -0.335857580 0.708733100 0.767722720 H16 H -0.108625630 0.606502000 0.778328680 H17 H -0.211459790 0.757778160 0.643587130 H18 H 0.901911780 0.231263660 0.727358850 H19 H 0.661140670 0.309558970 0.753225160 H20 H 0.867548190 0.341512410 0.608396890 N1 N 0.680946700 0.987344380 0.537050190 N2 N 0.066978390 0.273917780 0.467544080 N3 N 0.838314280 0.273246480 0.707825520 N4 N -0.256075820 0.695393060 0.743512690 O1 O -0.052048750 0.126183060 0.498364850 O2 O 0.768369110 1.079422860 0.591235760 O3 O 1.038020210 0.230149170 0.659326160 O4 O -0.424265430 0.794215550 0.707012200 #END data_SH1_01690 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 27.338 _cell_length_b 27.338 _cell_length_c 18.3983 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368219050 0.133783900 0.617856800 C2 C 0.351854650 0.080133440 0.619533570 C3 C 0.319395750 0.071722670 0.680235640 C4 C 0.300427270 0.026171010 0.691928570 C5 C 0.312864420 -0.012933850 0.643911860 C6 C 0.345508850 -0.004741980 0.582701180 C7 C 0.364505300 0.043913030 0.572755350 C8 C 0.341640700 0.155106940 0.684080370 C9 C 0.313138740 0.117632060 0.719757070 C10 C 0.286438380 0.128804730 0.780278680 C11 C 0.286891180 0.177607220 0.807927610 C12 C 0.315491860 0.215515520 0.772306310 C13 C 0.342988850 0.201860640 0.708734800 C14 C 0.423923550 0.140032560 0.621279000 C15 C 0.441130940 0.166796610 0.558575300 C16 C 0.489867180 0.176475990 0.550739110 C17 C 0.523561190 0.160020360 0.604766800 C18 C 0.506508100 0.133065680 0.668023870 C19 C 0.454811380 0.123809340 0.673724440 C20 C 0.355454020 0.159853600 0.546519760 C21 C 0.399204930 0.178932210 0.512796140 C22 C 0.396139600 0.203605080 0.448393950 C23 C 0.349559050 0.210377070 0.414756290 C24 C 0.305367500 0.191278810 0.448380020 C25 C 0.310568460 0.165564030 0.516223330 C26 C 0.260437560 0.198034830 0.415340290 C27 C 0.254538010 0.223518030 0.347835440 C28 C 0.344319650 0.235039330 0.349590530 C29 C 0.539447240 0.117297710 0.720033060 C30 C 0.591017170 0.126156890 0.715295230 C31 C 0.573259700 0.168798550 0.599611350 C32 C 0.357322620 -0.042869100 0.536530800 C33 C 0.338783880 -0.091526650 0.545556310 C34 C 0.294740940 -0.059749640 0.653172690 C35 C 0.315672650 0.262665470 0.799526970 C36 C 0.288546990 0.276943480 0.862716230 C37 C 0.260563080 0.190954600 0.868970750 H1 H 0.275967880 0.018899470 0.737125430 H2 H 0.388902490 0.050704970 0.527393130 H3 H 0.264728610 0.101326040 0.808074830 H4 H 0.364533600 0.229647940 0.681456850 H5 H 0.503724080 0.196505230 0.504148470 H6 H 0.441426530 0.103756830 0.720526380 H7 H 0.428450270 0.218292540 0.421953970 H8 H 0.278008550 0.151071440 0.542095160 H9 H 0.589145030 0.188586880 0.554360800 H10 H 0.527135120 0.097210720 0.767321880 H11 H 0.227322480 0.183966610 0.439909170 H12 H 0.375259950 0.250462430 0.320771490 H13 H 0.296546780 0.258971160 0.271428420 H14 H 0.640465360 0.159479070 0.647035170 H15 H 0.242269770 0.246595450 0.938530000 H16 H 0.238275730 0.165088420 0.898893700 H17 H 0.336835600 0.291151780 0.773425240 H18 H 0.293615230 -0.130022650 0.614355330 H19 H 0.270206060 -0.069129800 0.697286070 H20 H 0.381584010 -0.037163760 0.490810620 N1 N 0.604121430 0.152888920 0.651254930 N2 N 0.300043470 0.240863660 0.319168710 N3 N 0.307061520 -0.095844800 0.607161050 N4 N 0.261659410 0.237145420 0.893777330 O1 O 0.217015330 0.231652740 0.313836610 O2 O 0.623317260 0.114087500 0.757547730 O3 O 0.346611160 -0.127793400 0.508523200 O4 O 0.285948480 0.317136690 0.891496190 #END data_SH1_01691 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3384 _cell_length_b 11.3852 _cell_length_c 28.4085 _cell_angle_alpha 90.0 _cell_angle_beta 119.0532 _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 0.069144650 0.812205780 0.414619180 C2 C 0.063315970 0.702364260 0.382127510 C3 C 0.111526230 0.726646900 0.347289620 C4 C 0.114913540 0.640440330 0.314647960 C5 C 0.070620250 0.526572300 0.315195320 C6 C 0.021973000 0.501486400 0.350154800 C7 C 0.020435910 0.595310070 0.383769610 C8 C 0.125824500 0.901794470 0.394613650 C9 C 0.149809310 0.848762210 0.354937830 C10 C 0.200500790 0.913434880 0.331747870 C11 C 0.229522130 1.033382810 0.346946550 C12 C 0.205639070 1.087350050 0.386850810 C13 C 0.152120930 1.015450880 0.410075320 C14 C -0.048453000 0.851858670 0.406036250 C15 C -0.048824390 0.854718700 0.456797390 C16 C -0.145608550 0.887805170 0.458356900 C17 C -0.246038040 0.919443720 0.409641290 C18 C -0.246296120 0.916781160 0.358403280 C19 C -0.142164820 0.881288310 0.358932810 C20 C 0.135895180 0.792773560 0.475702580 C21 C 0.064057080 0.818534690 0.499456350 C22 C 0.106743810 0.806909540 0.553724760 C23 C 0.222442620 0.769239890 0.586689650 C24 C 0.295253090 0.743157130 0.563065690 C25 C 0.246197270 0.756804810 0.505700450 C26 C 0.407181430 0.706720500 0.595355320 C27 C 0.457493400 0.692622590 0.652505700 C28 C 0.270065030 0.755950850 0.641812990 C29 C -0.344016710 0.947600170 0.311458770 C30 C -0.448431400 0.983136110 0.310132590 C31 C -0.346322860 0.953624390 0.408864130 C32 C -0.020703170 0.390911920 0.350369360 C33 C -0.019921540 0.296452480 0.317205330 C34 C 0.071843640 0.436083990 0.283002880 C35 C 0.234102410 1.203582770 0.401285890 C36 C 0.287389390 1.276509410 0.378616960 C37 C 0.280927910 1.102912890 0.324783450 H1 H 0.150672580 0.656432990 0.288112990 H2 H -0.015510650 0.578209400 0.410103850 H3 H 0.219420480 0.875671470 0.301850480 H4 H 0.133659590 1.054209430 0.439899490 H5 H -0.148111350 0.890677300 0.495961990 H6 H -0.140765370 0.878768900 0.321098900 H7 H 0.054555650 0.825708380 0.572552760 H8 H 0.299229060 0.737761710 0.487378830 H9 H -0.353789520 0.958129070 0.445141680 H10 H -0.345112250 0.945924140 0.273112820 H11 H 0.462094990 0.687080710 0.578177270 H12 H 0.222060560 0.773427620 0.662771670 H13 H 0.413332370 0.710849160 0.712185820 H14 H -0.512611510 1.007848220 0.362243710 H15 H 0.344923900 1.265788390 0.323392400 H16 H 0.301776190 1.069949150 0.294789720 H17 H 0.216696100 1.244594080 0.430944260 H18 H 0.030822800 0.264057170 0.260624020 H19 H 0.106441170 0.446969940 0.255756710 H20 H -0.057090270 0.371318240 0.376238050 N1 N -0.439524650 0.982926980 0.362438200 N2 N 0.379158800 0.720357200 0.671841850 N3 N 0.029575470 0.329820900 0.284339230 N4 N 0.307302170 1.215503320 0.339840610 O1 O 0.554579420 0.661244720 0.684836710 O2 O -0.539334260 1.012041060 0.271417440 O3 O -0.054908930 0.195998560 0.314022300 O4 O 0.316173770 1.379423450 0.388177320 #END data_SH1_01692 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.2786 _cell_length_b 22.2125 _cell_length_c 25.8861 _cell_angle_alpha 90.0 _cell_angle_beta 105.216 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100040500 0.282516740 0.574715580 C2 C 0.176315190 0.314216790 0.597191310 C3 C 0.210894730 0.328447530 0.554496970 C4 C 0.279499390 0.356930700 0.565729610 C5 C 0.316665570 0.372479540 0.619770750 C6 C 0.282204170 0.358301950 0.662949530 C7 C 0.209877320 0.328274630 0.649003120 C8 C 0.094762130 0.280165490 0.514632930 C9 C 0.160954930 0.307600480 0.503943270 C10 C 0.167854210 0.310327630 0.452714100 C11 C 0.109391340 0.285965890 0.409958080 C12 C 0.042608220 0.258284700 0.420413790 C13 C 0.038067720 0.256537640 0.475078130 C14 C 0.095879780 0.220270690 0.599427090 C15 C 0.033366520 0.217897950 0.623854230 C16 C 0.019334540 0.166303100 0.648330520 C17 C 0.066709520 0.114916720 0.649592040 C18 C 0.129727990 0.116972190 0.625087770 C19 C 0.142113280 0.172393260 0.599816240 C20 C 0.033211760 0.315425420 0.587621880 C21 C -0.005005710 0.276165200 0.616627260 C22 C -0.066448990 0.296563850 0.632176500 C23 C -0.092538090 0.356747320 0.619612220 C24 C -0.054359650 0.396518770 0.590429690 C25 C 0.010091590 0.372856600 0.574951460 C26 C -0.080084170 0.454728730 0.578471520 C27 C -0.144110340 0.479072010 0.593542210 C28 C -0.154406690 0.379745250 0.634370200 C29 C 0.175259540 0.066949460 0.626531340 C30 C 0.163822730 0.011414880 0.651493960 C31 C 0.055106100 0.061550250 0.673797550 C32 C 0.318683200 0.373553540 0.715149450 C33 C 0.390669370 0.403437870 0.729802510 C34 C 0.386142840 0.401322280 0.633427390 C35 C -0.013685190 0.234831510 0.378714190 C36 C -0.010166270 0.236152850 0.324067200 C37 C 0.113419510 0.287497900 0.357367370 H1 H 0.306669160 0.368117160 0.534387990 H2 H 0.183321590 0.317349360 0.680680790 H3 H 0.217002720 0.330696640 0.443624070 H4 H -0.011321860 0.236065130 0.483636290 H5 H -0.027253490 0.163361220 0.666974970 H6 H 0.188848560 0.174760930 0.581336300 H7 H -0.096146680 0.267975300 0.654001630 H8 H 0.039266300 0.401867710 0.553156880 H9 H 0.009526660 0.056019020 0.693018760 H10 H 0.222305900 0.068004620 0.608410910 H11 H -0.052075670 0.484697710 0.556769370 H12 H -0.186199370 0.353295910 0.656194510 H13 H -0.223064390 0.453017290 0.632996410 H14 H 0.091655180 -0.024993990 0.692205270 H15 H 0.061001450 0.265547370 0.279535800 H16 H 0.161090890 0.307239840 0.345940910 H17 H -0.063620280 0.214132150 0.386062020 H18 H 0.470700090 0.436534540 0.694242580 H19 H 0.415880180 0.413579380 0.603847630 H20 H 0.293525710 0.363208350 0.747583010 N1 N 0.100566200 0.013912200 0.674383030 N2 N -0.177703220 0.436543510 0.622023730 N3 N 0.419816050 0.415410560 0.684604460 N4 N 0.057574860 0.264237690 0.317938140 O1 O -0.171741810 0.529379500 0.585244290 O2 O 0.200091360 -0.035320840 0.655222160 O3 O 0.427944960 0.419005500 0.774188170 O4 O -0.056066650 0.217009000 0.284259270 #END data_SH1_01693 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.9289 _cell_length_b 13.2212 _cell_length_c 13.2802 _cell_angle_alpha 76.4269 _cell_angle_beta 77.0864 _cell_angle_gamma 64.5596 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665723510 0.151302470 0.226285680 C2 C 0.713663880 0.112409890 0.324791450 C3 C 0.684106440 0.029380180 0.396562170 C4 C 0.718506550 -0.016701830 0.489767630 C5 C 0.783642270 0.017651520 0.515674720 C6 C 0.813713840 0.101172560 0.443826150 C7 C 0.775415350 0.147141880 0.346642830 C8 C 0.605638450 0.081620480 0.249474740 C9 C 0.617963750 0.010520990 0.350440500 C10 C 0.570643620 -0.058864570 0.386657260 C11 C 0.509142870 -0.060629420 0.324243090 C12 C 0.496387430 0.010697970 0.222545660 C13 C 0.547837800 0.082280980 0.187970110 C14 C 0.608268090 0.279668940 0.205734040 C15 C 0.641556000 0.328013950 0.103762560 C16 C 0.599960590 0.441798940 0.069549600 C17 C 0.523618010 0.512361060 0.135037700 C18 C 0.489733060 0.464297530 0.237761170 C19 C 0.535949640 0.343956610 0.270146440 C20 C 0.735347780 0.131504780 0.125147110 C21 C 0.719373610 0.237288650 0.054417740 C22 C 0.773929850 0.238978700 -0.040764970 C23 C 0.846601770 0.135833270 -0.069752870 C24 C 0.863087770 0.029043930 0.001027400 C25 C 0.803674400 0.031824120 0.100372770 C26 C 0.933664860 -0.070365660 -0.027811320 C27 C 0.993496570 -0.074807790 -0.126318830 C28 C 0.903912620 0.132599030 -0.165057230 C29 C 0.415744830 0.533389080 0.300562770 C30 C 0.368885430 0.653305430 0.269688380 C31 C 0.478923840 0.628006330 0.104380610 C32 C 0.876818620 0.133861110 0.469685730 C33 C 0.915681020 0.089069020 0.566015210 C34 C 0.820680770 -0.026182060 0.608895940 C35 C 0.436662470 0.008333750 0.162719570 C36 C 0.384876170 -0.062331530 0.195812480 C37 C 0.459517460 -0.129187680 0.357016200 H1 H 0.697419480 -0.079212950 0.545029170 H2 H 0.797046180 0.209523040 0.292094940 H3 H 0.578678930 -0.113084290 0.462216020 H4 H 0.539201230 0.136056970 0.112336230 H5 H 0.623644130 0.480198320 -0.006706780 H6 H 0.511636720 0.306620070 0.346511190 H7 H 0.763361110 0.317310840 -0.095301000 H8 H 0.814937830 -0.047006840 0.154158550 H9 H 0.499539040 0.670914500 0.029190050 H10 H 0.389982530 0.498467280 0.377147150 H11 H 0.946521460 -0.150303150 0.024289530 H12 H 0.896597140 0.208085990 -0.222521540 H13 H 1.013407180 0.032765350 -0.260235440 H14 H 0.374948170 0.776974270 0.144508170 H15 H 0.366065070 -0.179608140 0.321304370 H16 H 0.464769760 -0.184992630 0.431641740 H17 H 0.426668570 0.061085840 0.086919360 H18 H 0.908611150 -0.024864820 0.699692790 H19 H 0.802183650 -0.088760600 0.666958010 H20 H 0.899659210 0.195957580 0.416767290 N1 N 0.407269710 0.692343060 0.167594080 N2 N 0.971752740 0.034344570 -0.190269470 N3 N 0.881836260 0.007689590 0.631232560 N4 N 0.402149380 -0.129137890 0.296673500 O1 O 1.057567450 -0.156955200 -0.160005980 O2 O 0.303344000 0.722248750 0.318177720 O3 O 0.971488290 0.111387910 0.597030280 O4 O 0.330538780 -0.071432280 0.150008600 #END data_SH1_01694 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.5303 _cell_length_b 28.6285 _cell_length_c 14.4597 _cell_angle_alpha 90.0 _cell_angle_beta 55.2657 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.098360870 0.643772800 0.964261980 C2 C 0.051766910 0.605696100 1.030691280 C3 C 0.080003330 0.561884830 1.022608980 C4 C 0.046480760 0.523128010 1.075860490 C5 C -0.016437690 0.526207940 1.139331760 C6 C -0.045166780 0.570185610 1.147846770 C7 C -0.007863270 0.609987920 1.090198090 C8 C 0.156213280 0.617025870 0.917386880 C9 C 0.143959120 0.568823020 0.953235250 C10 C 0.189457280 0.538639770 0.920774850 C11 C 0.248997280 0.555008160 0.851424780 C12 C 0.261668260 0.603475670 0.815017710 C13 C 0.212173860 0.633857950 0.851498380 C14 C 0.094431840 0.666357980 0.872541040 C15 C 0.085747930 0.716172300 0.890473680 C16 C 0.081035990 0.743205130 0.818089790 C17 C 0.084748170 0.721959330 0.724908150 C18 C 0.093488610 0.671844430 0.706323620 C19 C 0.098174940 0.644920500 0.785004540 C20 C 0.091016490 0.686011220 1.036456130 C21 C 0.083654390 0.728206540 0.990846960 C22 C 0.076353410 0.770109510 1.042483370 C23 C 0.076043050 0.771906510 1.141504100 C24 C 0.083429040 0.729582290 1.187890450 C25 C 0.090974440 0.686325910 1.130329640 C26 C 0.083053090 0.731710430 1.283839410 C27 C 0.075597200 0.774424600 1.342277600 C28 C 0.068810140 0.813344220 1.197187260 C29 C 0.097026980 0.651620020 0.615812450 C30 C 0.092458610 0.677837600 0.536640100 C31 C 0.080286830 0.747627960 0.649027780 C32 C -0.106133770 0.572786780 1.209523020 C33 C -0.143981400 0.533560130 1.267451640 C34 C -0.052513230 0.488104430 1.194892780 C35 C 0.319491960 0.618969770 0.747868600 C36 C 0.369313840 0.589257550 0.710724660 C37 C 0.296730670 0.525999440 0.816090530 H1 H 0.066609580 0.489811320 1.071100780 H2 H -0.028513630 0.643075280 1.095614480 H3 H 0.181434170 0.502269930 0.946562250 H4 H 0.220774980 0.670117040 0.825164450 H5 H 0.074497460 0.780695410 0.829700500 H6 H 0.104696590 0.607496080 0.772488560 H7 H 0.070736520 0.802302350 1.009913940 H8 H 0.096551240 0.654407850 1.163704470 H9 H 0.073752310 0.785126940 0.656412520 H10 H 0.103530940 0.614353040 0.601217240 H11 H 0.088513240 0.700415320 1.319055220 H12 H 0.063016820 0.846520640 1.168543080 H13 H 0.063357560 0.844510970 1.330441440 H14 H 0.080623220 0.745791070 0.506950410 H15 H 0.386979850 0.520847610 0.725377800 H16 H 0.291386730 0.489413560 0.839203980 H17 H 0.329405190 0.654973940 0.720306150 H18 H -0.137666100 0.463918310 1.294420590 H19 H -0.034891380 0.454010560 1.193096890 H20 H -0.127958660 0.605349000 1.216402080 N1 N 0.083942560 0.726720380 0.562110990 N2 N 0.068689110 0.814004960 1.290190140 N3 N -0.111584220 0.492007450 1.253989610 N4 N 0.352284340 0.542342810 0.750878070 O1 O 0.074530270 0.780504320 1.427058600 O2 O 0.094889790 0.663874250 0.454244150 O3 O -0.197924190 0.531722080 1.324019050 O4 O 0.421883580 0.598976470 0.651769180 #END data_SH1_01695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5481 _cell_length_b 18.9139 _cell_length_c 24.7391 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334863700 0.329623560 0.135996490 C2 C 0.239775430 0.331089980 0.109249180 C3 C 0.248925410 0.334624270 0.051157570 C4 C 0.172278950 0.336436090 0.019293500 C5 C 0.083372520 0.334825050 0.043716110 C6 C 0.073629270 0.331265690 0.102156350 C7 C 0.156509720 0.329462760 0.133918360 C8 C 0.399280610 0.332699740 0.086977210 C9 C 0.346595550 0.335605230 0.037519390 C10 C 0.390626290 0.338626420 -0.011194760 C11 C 0.488734370 0.338884020 -0.012883660 C12 C 0.542215060 0.335971150 0.036729210 C13 C 0.492540450 0.332854340 0.086999880 C14 C 0.350017770 0.390334080 0.176115660 C15 C 0.371804650 0.362688120 0.229030310 C16 C 0.387958250 0.407924770 0.271012240 C17 C 0.383187850 0.482456700 0.262259040 C18 C 0.361303910 0.510665300 0.209110880 C19 C 0.344858780 0.460782330 0.166236900 C20 C 0.350358650 0.264361330 0.171646940 C21 C 0.372010110 0.285550540 0.226294530 C22 C 0.388414890 0.235478110 0.264898090 C23 C 0.384017970 0.162311770 0.250911790 C24 C 0.362268700 0.140588850 0.195993480 C25 C 0.345570500 0.195394880 0.156826500 C26 C 0.358173890 0.069585420 0.182878390 C27 C 0.374571420 0.014297150 0.221298650 C28 C 0.399978910 0.109415570 0.288346770 C29 C 0.356864730 0.582937950 0.201068470 C30 C 0.373006260 0.633390680 0.243233050 C31 C 0.398921070 0.530645820 0.303271020 C32 C -0.012796830 0.329737870 0.125397510 C33 C -0.096047970 0.331494100 0.094457370 C34 C 0.003502170 0.336545160 0.013431800 C35 C 0.637202970 0.336241870 0.034640570 C36 C 0.687837710 0.339323800 -0.014994600 C37 C 0.536854150 0.341878550 -0.061038960 H1 H 0.177290630 0.339094220 -0.024434170 H2 H 0.150575970 0.326802270 0.177564050 H3 H 0.352645780 0.340844840 -0.048919950 H4 H 0.531278110 0.330658450 0.124409570 H5 H 0.404450270 0.388503760 0.311141940 H6 H 0.328437000 0.480852260 0.126329950 H7 H 0.404816390 0.250009920 0.306231410 H8 H 0.329262830 0.180186560 0.115667000 H9 H 0.415647620 0.514318370 0.344090480 H10 H 0.340638040 0.604480230 0.161668950 H11 H 0.342042210 0.052851250 0.142123460 H12 H 0.416615350 0.120785350 0.330150410 H13 H 0.407148550 0.002608570 0.301746560 H14 H 0.405596630 0.635396040 0.324159520 H15 H 0.663849330 0.344255290 -0.096881950 H16 H 0.502598550 0.344180040 -0.099896430 H17 H 0.677656320 0.334089710 0.071328590 H18 H -0.137371140 0.336249110 0.014989400 H19 H 0.004319070 0.339197200 -0.030322700 H20 H -0.020812380 0.327087610 0.168852280 N1 N 0.393978200 0.600481640 0.293883330 N2 N 0.395368560 0.041000870 0.274064030 N3 N -0.079234270 0.334970630 0.037485600 N4 N 0.629169270 0.342041050 -0.061426740 O1 O 0.372865770 -0.049661430 0.214416310 O2 O 0.370974480 0.697900280 0.240902250 O3 O -0.175517020 0.330411770 0.110421500 O4 O 0.771030150 0.339864970 -0.021743560 #END data_SH1_01696 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.676 _cell_length_b 13.462 _cell_length_c 25.5543 _cell_angle_alpha 90.0 _cell_angle_beta 75.4842 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623187290 0.847889580 0.731182090 C2 C 0.513849190 0.872157980 0.718662390 C3 C 0.507426090 0.825662820 0.668595290 C4 C 0.416418810 0.837729920 0.649792690 C5 C 0.328003220 0.896416840 0.679858700 C6 C 0.333886300 0.943435340 0.730284610 C7 C 0.431538910 0.928418200 0.748342770 C8 C 0.678506450 0.782579080 0.682919550 C9 C 0.608247980 0.770805220 0.646710500 C10 C 0.641810660 0.715090130 0.600869640 C11 C 0.746439160 0.668729130 0.589037480 C12 C 0.817593740 0.680250700 0.625292880 C13 C 0.778424380 0.739703580 0.673044620 C14 C 0.689573980 0.940510020 0.737247440 C15 C 0.712590760 0.941711640 0.789830900 C16 C 0.771088890 1.018095980 0.803750010 C17 C 0.809201730 1.096453330 0.766096330 C18 C 0.786354310 1.095738230 0.713097770 C19 C 0.724394590 1.013597370 0.700409170 C20 C 0.610790970 0.796313800 0.785907590 C21 C 0.664345810 0.853417150 0.819628050 C22 C 0.663231510 0.820709960 0.870365520 C23 C 0.608948180 0.730019810 0.889771950 C24 C 0.554873590 0.672151070 0.856061670 C25 C 0.558416340 0.709824430 0.802925610 C26 C 0.502524140 0.584426500 0.875251620 C27 C 0.498125560 0.545760160 0.928007500 C28 C 0.605246300 0.693438920 0.940771710 C29 C 0.823652620 1.171988520 0.676931080 C30 C 0.885414300 1.254340640 0.688833190 C31 C 0.868764590 1.175552780 0.778037230 C32 C 0.247802540 1.000129830 0.759085850 C33 C 0.149984660 1.015919870 0.741760070 C34 C 0.233989140 0.911127090 0.662729390 C35 C 0.918764240 0.635027180 0.613456340 C36 C 0.959140960 0.575597570 0.566138990 C37 C 0.784538840 0.611540620 0.543234990 H1 H 0.409574830 0.803595040 0.612304010 H2 H 0.437368590 0.962911030 0.785862400 H3 H 0.590582030 0.705092910 0.573016840 H4 H 0.830377390 0.749125320 0.700549570 H5 H 0.789465020 1.020744790 0.842989480 H6 H 0.706564620 1.011816980 0.661075210 H7 H 0.702842800 0.862222010 0.896489060 H8 H 0.518543030 0.667652900 0.777215890 H9 H 0.889519080 1.182091910 0.816531750 H10 H 0.807100680 1.172163640 0.637380670 H11 H 0.462025800 0.540793890 0.850489310 H12 H 0.643306880 0.731690330 0.968570420 H13 H 0.551257270 0.581677000 0.995397660 H14 H 0.947161710 1.305903460 0.750922500 H15 H 0.910576330 0.527034060 0.499471880 H16 H 0.736989630 0.599015200 0.514026620 H17 H 0.972351960 0.643131330 0.640170530 H18 H 0.083524030 0.977089080 0.678977170 H19 H 0.222643260 0.878901160 0.625663340 H20 H 0.251349980 1.035443540 0.796664080 N1 N 0.903594110 1.248247950 0.741833390 N2 N 0.553572740 0.607910500 0.957982560 N3 N 0.152082960 0.966712130 0.691827480 N4 N 0.883320550 0.568783690 0.533119790 O1 O 0.454654210 0.469746790 0.949128180 O2 O 0.922307800 1.325365460 0.660322850 O3 O 0.069317320 1.064109720 0.763675890 O4 O 1.046377830 0.532415360 0.551611890 #END data_SH1_01697 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.7724 _cell_length_b 12.289 _cell_length_c 24.9453 _cell_angle_alpha 90.0 _cell_angle_beta 140.0919 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.602411620 0.987892060 0.738463500 C2 C 0.619548730 1.110163570 0.741158430 C3 C 0.635858580 1.163267550 0.802511960 C4 C 0.652714810 1.272845160 0.815145070 C5 C 0.654087140 1.334314390 0.767451750 C6 C 0.637735740 1.281421210 0.705593840 C7 C 0.620315560 1.165809620 0.694674490 C8 C 0.610674740 0.976852620 0.804823900 C9 C 0.630431460 1.081635990 0.841500480 C10 C 0.640585550 1.090351510 0.902307530 C11 C 0.631578760 0.995511110 0.929272940 C12 C 0.611698020 0.889778370 0.892643080 C13 C 0.601619500 0.884960410 0.828796620 C14 C 0.501728740 0.947916710 0.651812740 C15 C 0.517819730 0.862950070 0.622991700 C16 C 0.437746440 0.815652950 0.546828840 C17 C 0.338390270 0.850645360 0.496090920 C18 C 0.321618640 0.936112490 0.524691190 C19 C 0.408487710 0.983321320 0.605393670 C20 C 0.677707820 0.916651610 0.756057140 C21 C 0.625578040 0.843807940 0.686822770 C22 C 0.678647520 0.772860030 0.689525170 C23 C 0.785620260 0.771214450 0.760996390 C24 C 0.838600660 0.844288400 0.830914480 C25 C 0.779222920 0.917457190 0.825000140 C26 C 0.942220930 0.842040200 0.899830650 C27 C 1.002578110 0.769817010 0.906841860 C28 C 0.843083070 0.701134810 0.767054900 C29 C 0.225087350 0.969391570 0.475065860 C30 C 0.137728120 0.923389520 0.394589650 C31 C 0.254639780 0.805618210 0.418521020 C32 C 0.639206820 1.341712620 0.659732720 C33 C 0.656414510 1.456811580 0.669719030 C34 C 0.670775510 1.445381190 0.777643500 C35 C 0.603120440 0.798437330 0.919216280 C36 C 0.612914860 0.801630520 0.982662740 C37 C 0.641170200 0.999601110 0.990564230 H1 H 0.665172590 1.314666540 0.860844740 H2 H 0.607979500 1.124982570 0.648825390 H3 H 0.655443500 1.168103800 0.930852390 H4 H 0.586778530 0.806800210 0.800765300 H5 H 0.447814260 0.751682950 0.523744040 H6 H 0.397430670 1.047171250 0.627747680 H7 H 0.641284740 0.717316300 0.638345110 H8 H 0.817446890 0.972534240 0.876553450 H9 H 0.260142690 0.741566340 0.392322280 H10 H 0.211781760 1.032931790 0.495768900 H11 H 0.982385950 0.896086540 0.952203280 H12 H 0.809894810 0.643970310 0.717930590 H13 H 0.985107310 0.649759960 0.838940000 H14 H 0.101125380 0.806689210 0.315376530 H15 H 0.639469100 0.912826260 1.059648510 H16 H 0.655990530 1.074897180 1.021210990 H17 H 0.588330600 0.719357960 0.892361610 H18 H 0.683935690 1.582496080 0.739788130 H19 H 0.683649210 1.491363250 0.822291660 H20 H 0.627126260 1.303141050 0.613540160 N1 N 0.162039200 0.840119890 0.372118910 N2 N 0.943613570 0.701355470 0.835036690 N3 N 0.671653070 1.501168020 0.731909280 N4 N 0.632349400 0.909074060 1.014722870 O1 O 1.093856220 0.760648860 0.964188790 O2 O 0.049541260 0.946090670 0.345638800 O3 O 0.659374520 1.518029130 0.633044200 O4 O 0.606850530 0.726894460 1.010927920 #END data_SH1_01698 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.2443 _cell_length_b 9.6402 _cell_length_c 26.8475 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.891520880 0.786528940 0.855125330 C2 C 0.860246190 0.735390580 0.898932610 C3 C 0.888126420 0.741300600 0.944662880 C4 C 0.867142990 0.700238170 0.988457010 C5 C 0.817639470 0.651595280 0.988718820 C6 C 0.789352060 0.645363230 0.942837710 C7 C 0.813144820 0.689822060 0.897699900 C8 C 0.940232950 0.822263390 0.880723640 C9 C 0.937103880 0.794504340 0.933513590 C10 C 0.976634070 0.819183000 0.963531790 C11 C 1.020907250 0.872429660 0.942444370 C12 C 1.024326370 0.900616390 0.889344410 C13 C 0.981652800 0.872836900 0.859337210 C14 C 0.896953960 0.678792530 0.813454740 C15 C 0.879064470 0.734458430 0.766902770 C16 C 0.880490660 0.655298280 0.724727590 C17 C 0.899723330 0.517653080 0.726966530 C18 C 0.917797120 0.460936080 0.773688060 C19 C 0.915479100 0.548538410 0.817049320 C20 C 0.868637100 0.909673320 0.827393680 C21 C 0.861723370 0.875833050 0.775438330 C22 C 0.841721440 0.971349850 0.743808540 C23 C 0.827739540 1.104388530 0.762391130 C24 C 0.834588810 1.139184820 0.814636780 C25 C 0.855819450 1.034932230 0.846412810 C26 C 0.820915640 1.268326440 0.832251500 C27 C 0.799731100 1.373390870 0.801202300 C28 C 0.807324950 1.204970150 0.732062080 C29 C 0.936353480 0.327508520 0.775447450 C30 C 0.938954030 0.238789860 0.732696620 C31 C 0.902055110 0.432993270 0.685449200 C32 C 0.741436540 0.598070990 0.943503310 C33 C 0.717143060 0.553390940 0.988049090 C34 C 0.794578490 0.608741640 1.031950230 C35 C 1.067375920 0.952188270 0.869301460 C36 C 1.110215950 0.980474360 0.898565300 C37 C 1.062024900 0.899316010 0.971065540 H1 H 0.887296350 0.703668000 1.023309560 H2 H 0.792614060 0.685904090 0.863126580 H3 H 0.975227060 0.799208320 1.003293250 H4 H 0.983526030 0.893223410 0.819661810 H5 H 0.867280730 0.694674740 0.689303780 H6 H 0.928787880 0.507986530 0.852219420 H7 H 0.836144530 0.948498970 0.704628200 H8 H 0.861206880 1.059048020 0.885483110 H9 H 0.889419020 0.466758720 0.649147070 H10 H 0.949901580 0.284308920 0.810032020 H11 H 0.825854990 1.295274280 0.871071350 H12 H 0.800907430 1.187964080 0.692697340 H13 H 0.779573300 1.402293920 0.728068150 H14 H 0.921899580 0.242623230 0.658041690 H15 H 1.133133100 0.968781780 0.971478340 H16 H 1.062738780 0.881364730 1.010905090 H17 H 1.070306480 0.973522170 0.829827370 H18 H 0.731367440 0.532260080 1.062942090 H19 H 0.812879230 0.609898400 1.067786040 H20 H 0.720059770 0.593023250 0.909563980 N1 N 0.920335000 0.303913480 0.688637720 N2 N 0.794506020 1.329249780 0.750549970 N3 N 0.747968020 0.563443670 1.031101720 N4 N 1.103189650 0.949411990 0.950234740 O1 O 0.786344590 1.490174370 0.812530700 O2 O 0.954457090 0.120131450 0.729809760 O3 O 0.675299760 0.510002900 0.993112440 O4 O 1.149938020 1.025711370 0.885061160 #END data_SH1_01699 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.8209 _cell_length_b 20.1056 _cell_length_c 16.2087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.806283200 0.048656350 0.181209820 C2 C 0.857970660 0.062183010 0.115913760 C3 C 0.902159910 0.112443090 0.144844590 C4 C 0.952170680 0.132108130 0.096056600 C5 C 0.960432920 0.102751030 0.016546150 C6 C 0.916149870 0.052135130 -0.012983160 C7 C 0.864257920 0.033155250 0.040781740 C8 C 0.825676050 0.096558090 0.250507710 C9 C 0.882387520 0.133489000 0.227263080 C10 C 0.907969070 0.179155090 0.280308900 C11 C 0.878374880 0.190087210 0.358613240 C12 C 0.821286290 0.153102060 0.382429560 C13 C 0.796220800 0.105572020 0.324330850 C14 C 0.737754420 0.060127550 0.149561120 C15 C 0.700108100 0.000160800 0.158172920 C16 C 0.637356530 -0.000589050 0.133598170 C17 C 0.609331850 0.058102650 0.099472610 C18 C 0.646926540 0.118641840 0.090621940 C19 C 0.712818800 0.116837630 0.117433680 C20 C 0.803740670 -0.024254200 0.208841940 C21 C 0.740514350 -0.051509920 0.194469850 C22 C 0.727686930 -0.116104490 0.214739690 C23 C 0.777031590 -0.156354790 0.250095350 C24 C 0.840780290 -0.129262730 0.264740880 C25 C 0.851831140 -0.060933610 0.242314270 C26 C 0.888227380 -0.168676360 0.299004290 C27 C 0.878137360 -0.236768170 0.321711010 C28 C 0.766723280 -0.222021190 0.271764520 C29 C 0.619318290 0.175212560 0.057500150 C30 C 0.553835820 0.177958770 0.030473360 C31 C 0.546066700 0.060158950 0.073612450 C32 C 0.924582970 0.024027660 -0.090092330 C33 C 0.975924040 0.042275690 -0.144459210 C34 C 1.010176430 0.120767690 -0.035388150 C35 C 0.793003820 0.164067580 0.458415650 C36 C 0.817250250 0.211151900 0.517036290 C37 C 0.902212670 0.235674620 0.414687460 H1 H 0.986025200 0.169759650 0.116348430 H2 H 0.830763750 -0.004519930 0.019793160 H3 H 0.950531480 0.207537720 0.264325860 H4 H 0.753673990 0.077532370 0.341030110 H5 H 0.608051120 -0.044990150 0.139402910 H6 H 0.741593760 0.161518990 0.111300580 H7 H 0.680596840 -0.137761800 0.204568150 H8 H 0.899080410 -0.039880420 0.252797760 H9 H 0.514576960 0.017384870 0.077921380 H10 H 0.646876810 0.220531590 0.050649460 H11 H 0.935836320 -0.148999250 0.310158150 H12 H 0.720728730 -0.246245310 0.263026880 H13 H 0.806059220 -0.306788090 0.320588780 H14 H 0.474574850 0.117122240 0.022949730 H15 H 0.891177950 0.278434670 0.528610740 H16 H 0.944512870 0.265386180 0.402072330 H17 H 0.750501740 0.136805490 0.476743880 H18 H 1.053363170 0.105822460 -0.147511090 H19 H 1.045377080 0.158035210 -0.018406880 H20 H 0.891899550 -0.013685390 -0.112658720 N1 N 0.520953440 0.116065170 0.041737630 N2 N 0.814032880 -0.258732290 0.304911590 N3 N 1.016788140 0.092324370 -0.109878020 N4 N 0.873395840 0.244935160 0.487922920 O1 O 0.916108240 -0.276064180 0.352169420 O2 O 0.524511360 0.224722720 0.000495980 O3 O 0.988061920 0.021022200 -0.213340790 O4 O 0.796463790 0.224941360 0.585420420 #END data_SH1_01700 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.2266 _cell_length_b 28.9905 _cell_length_c 21.2944 _cell_angle_alpha 90.0 _cell_angle_beta 143.5915 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383789080 1.077943110 0.571277320 C2 C 0.506266450 1.107047780 0.672235360 C3 C 0.680771220 1.095787680 0.744309440 C4 C 0.811137540 1.117808240 0.839583120 C5 C 0.773861730 1.151907740 0.867343440 C6 C 0.598537820 1.163422700 0.795202250 C7 C 0.465839340 1.139238740 0.695806530 C8 C 0.506987330 1.048863240 0.593401960 C9 C 0.681213170 1.060161610 0.696034470 C10 C 0.812123130 1.038165360 0.731658910 C11 C 0.775685630 1.004054370 0.666974990 C12 C 0.600646170 0.992502560 0.563590910 C13 C 0.467351780 1.016661050 0.529725170 C14 C 0.260659710 1.048851180 0.549198690 C15 C 0.086407500 1.060128250 0.446566350 C16 C -0.044447510 1.038119960 0.410985520 C17 C -0.007926020 1.004009910 0.475704090 C18 C 0.167140910 0.992477770 0.579085630 C19 C 0.300375090 1.016655560 0.612914370 C20 C 0.261242130 1.107022510 0.470278470 C21 C 0.086763730 1.095749820 0.398242180 C22 C -0.043655690 1.117755680 0.302952720 C23 C -0.006459520 1.151859040 0.275150000 C24 C 0.168835060 1.163384400 0.347248990 C25 C 0.301592960 1.139208050 0.446652060 C26 C 0.203455810 1.196471210 0.319551960 C27 C 0.073064260 1.220893170 0.221007200 C28 C -0.133400100 1.175205650 0.179797110 C29 C 0.201111020 0.959386920 0.641132370 C30 C 0.070238360 0.934968990 0.608821070 C31 C -0.135326220 0.980660850 0.443660040 C32 C 0.563838510 1.196497450 0.822867700 C33 C 0.694170840 1.220922290 0.921410830 C34 C 0.900745660 1.175257520 0.962693780 C35 C 0.566759310 0.959416060 0.501571370 C36 C 0.697695070 0.935013670 0.533926430 C37 C 0.903144680 0.980723820 0.699055600 H1 H 0.943289550 1.109979730 0.895116700 H2 H 0.334329680 1.147376940 0.641008890 H3 H 0.944082030 1.046022270 0.808437670 H4 H 0.336040640 1.008497700 0.452856450 H5 H -0.176425690 1.045961840 0.334208650 H6 H 0.431707630 1.008511410 0.689787400 H7 H -0.175788920 1.109918370 0.247446980 H8 H 0.433084050 1.147348050 0.501412460 H9 H -0.269199270 0.987054990 0.367896820 H10 H 0.330957290 0.950544900 0.718196520 H11 H 0.333475330 1.205307580 0.372639180 H12 H -0.267399840 1.168815240 0.121394010 H13 H -0.188501940 1.224066870 0.085705640 H14 H -0.191390420 0.931801010 0.482073620 H15 H 0.959331650 0.931873920 0.660704870 H16 H 1.037001140 0.987132670 0.774824330 H17 H 0.436936100 0.950560920 0.424502820 H18 H 0.955732330 1.224106540 1.056757200 H19 H 1.034759660 1.168874160 1.021125830 H20 H 0.433798560 1.205326900 0.769749650 N1 N -0.097270480 0.948731150 0.506174950 N2 N -0.094715750 1.207132210 0.155716320 N3 N 0.861985200 1.207173130 0.986743160 N4 N 0.865168730 0.948797820 0.636566580 O1 O 0.088295580 1.250562200 0.188254610 O2 O 0.084884080 0.905306310 0.656544820 O3 O 0.678865450 1.250583080 0.954134550 O4 O 0.683124180 0.905346990 0.486245150 #END data_SH1_01701 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.2218 _cell_length_b 90.5315 _cell_length_c 8.4897 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.608409060 0.578333690 0.613753290 C2 C 0.665702820 0.577222010 0.673116090 C3 C 0.685769460 0.562427220 0.650330700 C4 C 0.736294950 0.558999680 0.695291550 C5 C 0.769018150 0.570101650 0.764731900 C6 C 0.749092310 0.585016310 0.788026750 C7 C 0.695594830 0.588061390 0.738637010 C8 C 0.597904770 0.562594730 0.554647330 C9 C 0.644255810 0.553470680 0.577778810 C10 C 0.643489080 0.538977140 0.533092500 C11 C 0.596725070 0.532930670 0.463595200 C12 C 0.549923460 0.542047080 0.439949100 C13 C 0.552763250 0.557246460 0.489059370 C14 C 0.569217470 0.583372710 0.740999330 C15 C 0.542156710 0.596650070 0.691465930 C16 C 0.505332800 0.603049700 0.787714780 C17 C 0.493811720 0.596546540 0.937074100 C18 C 0.520888050 0.583183100 0.987710650 C19 C 0.559341780 0.576874900 0.881987610 C20 C 0.600822820 0.590147920 0.486249170 C21 C 0.561511110 0.600799100 0.535475940 C22 C 0.548601470 0.612325770 0.438990430 C23 C 0.574146400 0.613769300 0.289685880 C24 C 0.613749780 0.603091620 0.239348480 C25 C 0.625926350 0.591149560 0.345310160 C26 C 0.638256750 0.604593320 0.094520390 C27 C 0.626665290 0.616402150 -0.012497120 C28 C 0.562629350 0.625215300 0.187378480 C29 C 0.509431740 0.576974110 1.132590070 C30 C 0.471299230 0.583092510 1.239384780 C31 C 0.456915050 0.602551100 1.039151980 C32 C 0.781111580 0.595685210 0.855405060 C33 C 0.834441030 0.592863080 0.905294300 C34 C 0.820435460 0.567246640 0.812423710 C35 C 0.504839360 0.536081920 0.372522080 C36 C 0.501266490 0.520983400 0.322919410 C37 C 0.593743770 0.518339640 0.416190840 H1 H 0.752307420 0.547970730 0.679461320 H2 H 0.680064510 0.599123490 0.755081120 H3 H 0.677777120 0.531890970 0.549181770 H4 H 0.518241300 0.564211530 0.472353070 H5 H 0.484459400 0.613024220 0.753271100 H6 H 0.579930460 0.566909660 0.917773180 H7 H 0.519209340 0.620473920 0.473207040 H8 H 0.655357490 0.583080360 0.309740190 H9 H 0.434895180 0.612485590 1.011026360 H10 H 0.529356320 0.567028370 1.171395850 H11 H 0.667787620 0.596707270 0.055928130 H12 H 0.533667110 0.633661430 0.215275350 H13 H 0.578604960 0.634722520 -0.026549590 H14 H 0.419782050 0.600671760 1.252986630 H15 H 0.547401010 0.502245170 0.316767030 H16 H 0.626704660 0.510761000 0.429358060 H17 H 0.469792110 0.542771400 0.354400210 H18 H 0.887944600 0.575714340 0.912013400 H19 H 0.838489430 0.556451970 0.799534910 H20 H 0.766668730 0.606819790 0.873264010 N1 N 0.446865730 0.596197970 1.178956810 N2 N 0.587281840 0.626302320 0.047637360 N3 N 0.850327380 0.577903570 0.877428300 N4 N 0.549236120 0.512945750 0.351121000 O1 O 0.645631780 0.618833910 -0.142369630 O2 O 0.458026390 0.578612260 1.369291360 O3 O 0.866163580 0.601345500 0.965717320 O4 O 0.463853860 0.514550130 0.262492870 #END data_SH1_01702 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9898 _cell_length_b 21.7519 _cell_length_c 16.0336 _cell_angle_alpha 90.0 _cell_angle_beta 73.1619 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165190790 1.073672830 0.554279940 C2 C 0.219730650 1.071574050 0.464538170 C3 C 0.288844130 1.082149710 0.472936430 C4 C 0.345436530 1.082224720 0.400558550 C5 C 0.335838870 1.071820630 0.316842720 C6 C 0.266433980 1.061141150 0.307886940 C7 C 0.208541010 1.061514680 0.386141960 C8 C 0.210539840 1.086577040 0.614812090 C9 C 0.283217040 1.091332470 0.564954590 C10 C 0.332856170 1.102750970 0.606270890 C11 C 0.312481870 1.109921050 0.698748620 C12 C 0.239432550 1.105195550 0.749356660 C13 C 0.189176130 1.093121580 0.702725120 C14 C 0.108226150 1.122164070 0.560659220 C15 C 0.040056420 1.093592620 0.584530720 C16 C -0.018368470 1.128621680 0.593822070 C17 C -0.011614490 1.193441010 0.579836480 C18 C 0.056826110 1.222517490 0.555802480 C19 C 0.116732900 1.183578020 0.546833220 C20 C 0.122268550 1.014366460 0.577090330 C21 C 0.048655110 1.027584030 0.594588980 C22 C 0.000852840 0.981054270 0.616305490 C23 C 0.024069250 0.919482450 0.621560020 C24 C 0.098074550 0.905831260 0.604038350 C25 C 0.146312810 0.956479320 0.581442660 C26 C 0.120002300 0.846037000 0.609298090 C27 C 0.072784200 0.795042260 0.631674780 C28 C -0.022000960 0.870632270 0.643223220 C29 C 0.062784820 1.285331840 0.542415090 C30 C 0.003780960 1.324824840 0.551028020 C31 C -0.068952420 1.231095970 0.588357980 C32 C 0.257716550 1.051119690 0.226503630 C33 C 0.314686650 1.050582800 0.147901900 C34 C 0.391231760 1.071407210 0.241430760 C35 C 0.220262460 1.112209840 0.838892310 C36 C 0.269520090 1.124244300 0.886431150 C37 C 0.360500460 1.121531400 0.743921660 H1 H 0.397889850 1.090054460 0.405111830 H2 H 0.156399530 1.053629260 0.380719900 H3 H 0.387787850 1.106531920 0.570320860 H4 H 0.134457800 1.089449580 0.739387370 H5 H -0.070166140 1.108280530 0.611699380 H6 H 0.168196120 1.204455680 0.528938400 H7 H -0.054728900 0.989767470 0.629755470 H8 H 0.201705640 0.947170020 0.568166860 H9 H -0.121863860 1.213349790 0.606058590 H10 H 0.113478530 1.307428990 0.524514180 H11 H 0.174961770 0.835379300 0.596381630 H12 H -0.077998410 0.876585990 0.657296900 H13 H -0.032808890 0.777664920 0.663576250 H14 H -0.103341270 1.319170010 0.581190780 H15 H 0.375382220 1.136571550 0.863496530 H16 H 0.415967320 1.125774620 0.711477520 H17 H 0.166036410 1.108779260 0.877169430 H18 H 0.421549110 1.061278360 0.108635950 H19 H 0.444677710 1.078946390 0.242029750 H20 H 0.206285210 1.043122590 0.219118120 N1 N -0.061057130 1.291939640 0.574812120 N2 N 0.001303550 0.813168020 0.647670650 N3 N 0.380674370 1.061502740 0.163529220 N4 N 0.339857050 1.128066570 0.830944500 O1 O 0.086017560 0.740730800 0.638263400 O2 O 0.002695840 1.380448530 0.540880340 O3 O 0.313298020 1.042288160 0.073049230 O4 O 0.258760520 1.131233990 0.964828380 #END data_SH1_01703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.0695 _cell_length_b 22.3083 _cell_length_c 13.0568 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355651360 0.414743160 0.769803130 C2 C 0.379607780 0.383297280 0.864465710 C3 C 0.433809310 0.358839240 0.841765280 C4 C 0.462715760 0.328819770 0.915757710 C5 C 0.439068390 0.321803180 1.015335200 C6 C 0.384537050 0.346300780 1.038743030 C7 C 0.355790660 0.377546670 0.958131970 C8 C 0.401958330 0.405627670 0.690631940 C9 C 0.447497020 0.372516240 0.735323240 C10 C 0.493315560 0.359397760 0.677801570 C11 C 0.495877560 0.378577390 0.573573110 C12 C 0.450202240 0.411920250 0.528074020 C13 C 0.402874700 0.424590890 0.591915360 C14 C 0.299482100 0.389155280 0.735676640 C15 C 0.257763680 0.435721530 0.734967840 C16 C 0.204482550 0.422582550 0.706790350 C17 C 0.190363900 0.362719090 0.678133080 C18 C 0.232134090 0.315620130 0.678656980 C19 C 0.287654480 0.331783850 0.708959190 C20 C 0.341556910 0.480895810 0.788466300 C21 C 0.283526990 0.491897080 0.767296400 C22 C 0.262076480 0.548167290 0.779066400 C23 C 0.297282700 0.595863360 0.812331960 C24 C 0.355728930 0.585127720 0.833780660 C25 C 0.376289980 0.525054410 0.820178990 C26 C 0.389461520 0.631635810 0.865971410 C27 C 0.369751220 0.691700850 0.879950090 C28 C 0.277785170 0.653661710 0.825551310 C29 C 0.218022370 0.257791240 0.650759200 C30 C 0.163001350 0.240853070 0.620393250 C31 C 0.137112840 0.346907090 0.648941760 C32 C 0.362012840 0.339247460 1.135427060 C33 C 0.389988850 0.308295830 1.216613060 C34 C 0.466468140 0.291837250 1.093090250 C35 C 0.453106970 0.430289040 0.427061440 C36 C 0.499851600 0.418099940 0.362345250 C37 C 0.541216550 0.366542840 0.511847970 H1 H 0.503496110 0.310027420 0.900655570 H2 H 0.315079150 0.396118770 0.974194290 H3 H 0.528073960 0.334590690 0.709556070 H4 H 0.368417130 0.449407300 0.559287750 H5 H 0.172379550 0.456744540 0.705622590 H6 H 0.319351820 0.297245530 0.709818410 H7 H 0.218634080 0.557602840 0.763668920 H8 H 0.419771450 0.516211070 0.835801870 H9 H 0.103428370 0.379102530 0.646335550 H10 H 0.248797760 0.222407110 0.650880980 H11 H 0.433018860 0.624126000 0.882142720 H12 H 0.234848120 0.665684010 0.811354750 H13 H 0.297208220 0.739865810 0.866435020 H14 H 0.085891950 0.279052660 0.601085020 H15 H 0.575881260 0.376118680 0.369388070 H16 H 0.577064590 0.341973690 0.539402190 H17 H 0.419339710 0.455129320 0.392457210 H18 H 0.463591000 0.263888420 1.242548290 H19 H 0.507231510 0.272180780 1.082422850 H20 H 0.321457580 0.357308390 1.153649380 N1 N 0.125005090 0.290234810 0.622355640 N2 N 0.311843820 0.697666590 0.856945720 N3 N 0.443225190 0.285904620 1.186052130 N4 N 0.542510360 0.385139520 0.414046060 O1 O 0.395474680 0.736012340 0.907826010 O2 O 0.145822170 0.191608770 0.594409920 O3 O 0.374314880 0.299364780 1.304305230 O4 O 0.506976280 0.431954440 0.272771500 #END data_SH1_01704 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,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 12.1475 _cell_length_c 33.5297 _cell_angle_alpha 90.0 _cell_angle_beta 138.9345 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143706350 0.549650380 0.724191100 C2 C 0.199651650 0.504477700 0.789149190 C3 C 0.167363190 0.421835130 0.793988140 C4 C 0.207886790 0.370653720 0.848232780 C5 C 0.282114150 0.399311300 0.899934550 C6 C 0.314981100 0.482408080 0.895406020 C7 C 0.269968810 0.533882410 0.837240370 C8 C 0.076029910 0.483982310 0.692459100 C9 C 0.091666790 0.409279630 0.734780740 C10 C 0.038664080 0.342583460 0.715870470 C11 C -0.032045100 0.347193570 0.654202070 C12 C -0.048180790 0.422176390 0.611349620 C13 C 0.009534760 0.490707960 0.633542350 C14 C 0.133323120 0.674614270 0.720705520 C15 C 0.147990060 0.726323030 0.692065120 C16 C 0.141947980 0.837880140 0.684340870 C17 C 0.121100410 0.902786770 0.704691990 C18 C 0.106248140 0.851312950 0.733553040 C19 C 0.113395890 0.733515190 0.740625140 C20 C 0.165840420 0.535520650 0.694462260 C21 C 0.167904140 0.641151730 0.675997410 C22 C 0.186470050 0.647476110 0.648421720 C23 C 0.203769150 0.549308360 0.638019100 C24 C 0.201806480 0.442703970 0.656478270 C25 C 0.181906490 0.440491270 0.685341720 C26 C 0.218666900 0.348135760 0.646196610 C27 C 0.238595150 0.348702150 0.617547520 C28 C 0.222929720 0.550883190 0.610322050 C29 C 0.086089660 0.914932240 0.753093600 C30 C 0.078698680 1.032245280 0.746455090 C31 C 0.114131410 1.015965540 0.698026060 C32 C 0.386913680 0.509557410 0.945758530 C33 C 0.432553790 0.459238890 1.004008910 C34 C 0.325634810 0.350173650 0.955928950 C35 C -0.116840570 0.425983210 0.551724070 C36 C -0.174959520 0.358433930 0.528809080 C37 C -0.087716020 0.281592600 0.632606650 H1 H 0.184919550 0.308311960 0.853060400 H2 H 0.293558830 0.596034380 0.833008990 H3 H 0.049018540 0.285758900 0.746758290 H4 H -0.001500150 0.547136730 0.602234360 H5 H 0.152667880 0.878717590 0.662968490 H6 H 0.102542420 0.693698410 0.762053240 H7 H 0.188424430 0.725801650 0.634121860 H8 H 0.180145630 0.361721470 0.699408920 H9 H 0.124127240 1.061104400 0.677046070 H10 H 0.074908550 0.877436800 0.774625270 H11 H 0.217373210 0.268380140 0.659759340 H12 H 0.225787570 0.626605540 0.595121370 H13 H 0.252932800 0.459175110 0.580801900 H14 H 0.089462610 1.157831220 0.712531710 H15 H -0.194172840 0.239303360 0.558933860 H16 H -0.080522300 0.223420420 0.661350170 H17 H -0.129418240 0.481497270 0.519463580 H18 H 0.426775430 0.342332450 1.044641670 H19 H 0.305647220 0.287491610 0.963411190 H20 H 0.411902980 0.571288480 0.942877580 N1 N 0.094428300 1.074973210 0.717595400 N2 N 0.238946720 0.457251550 0.601115090 N3 N 0.395297600 0.378749190 1.003801370 N4 N -0.153715280 0.287645740 0.574358440 O1 O 0.254474470 0.271041150 0.606194720 O2 O 0.061398820 1.096426200 0.761852810 O3 O 0.496299730 0.476445440 1.051295350 O4 O -0.237276750 0.354719870 0.477488360 #END data_SH1_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 20.5388 _cell_length_b 20.5388 _cell_length_c 40.7659 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606996930 0.097515410 0.185294680 C2 C 0.603845050 0.147808510 0.213059360 C3 C 0.628763200 0.120181940 0.243139420 C4 C 0.630398960 0.156848830 0.271083040 C5 C 0.607384930 0.222435640 0.270357720 C6 C 0.582240410 0.250570540 0.240172190 C7 C 0.581570350 0.209911710 0.211409180 C8 C 0.636372060 0.038225380 0.202732660 C9 C 0.648684640 0.053082010 0.236815620 C10 C 0.674936380 0.006844050 0.256945090 C11 C 0.690074010 -0.056045380 0.244108790 C12 C 0.677815090 -0.071348860 0.209830710 C13 C 0.650094090 -0.020947230 0.189652790 C14 C 0.540555070 0.083621680 0.169615380 C15 C 0.542611810 0.097174580 0.134852710 C16 C 0.488314450 0.088055330 0.116055270 C17 C 0.429725470 0.065108700 0.130951440 C18 C 0.427293730 0.051361510 0.165924220 C19 C 0.485811660 0.061771330 0.184640680 C20 C 0.647218420 0.120424090 0.155771670 C21 C 0.607924810 0.119712280 0.126375870 C22 C 0.634325170 0.138442370 0.097104060 C23 C 0.700788170 0.158664050 0.095769330 C24 C 0.740633760 0.159504830 0.125254370 C25 C 0.710517220 0.139308620 0.155474910 C26 C 0.804948870 0.179183030 0.123691380 C27 C 0.835761590 0.199451070 0.093848450 C28 C 0.729999610 0.178123920 0.066819060 C29 C 0.370305370 0.029151190 0.180105630 C30 C 0.311592840 0.018505940 0.161882390 C31 C 0.373357010 0.055004680 0.113108180 C32 C 0.560064730 0.314137330 0.239738120 C33 C 0.560343660 0.355338970 0.268109840 C34 C 0.607897230 0.261738880 0.297901390 C35 C 0.692660400 -0.132406620 0.197646670 C36 C 0.720263240 -0.183179450 0.217347220 C37 C 0.716700750 -0.104668360 0.263363630 H1 H 0.648878830 0.137243390 0.293988360 H2 H 0.562992770 0.230073240 0.188676570 H3 H 0.684654200 0.016776670 0.282633380 H4 H 0.640613960 -0.031479490 0.164029010 H5 H 0.488586860 0.097879510 0.089894510 H6 H 0.484909410 0.051783220 0.210756370 H7 H 0.605849700 0.138346250 0.074674750 H8 H 0.739488950 0.139614700 0.177711690 H9 H 0.370781650 0.063978180 0.086944670 H10 H 0.367978450 0.018769230 0.206112980 H11 H 0.835028920 0.179989670 0.145492300 H12 H 0.703969490 0.179015980 0.043700560 H13 H 0.813618880 0.211101510 0.044969950 H14 H 0.277865990 0.026121280 0.114505560 H15 H 0.749948210 -0.198718450 0.264918800 H16 H 0.727419610 -0.097527340 0.289142330 H17 H 0.683728090 -0.144297810 0.172171720 H18 H 0.586495420 0.351709370 0.316804110 H19 H 0.625770950 0.244785520 0.321408880 H20 H 0.541256310 0.335547560 0.217400570 N1 N 0.318930200 0.033380350 0.127763230 N2 N 0.792621570 0.196918560 0.066282080 N3 N 0.585938100 0.323270600 0.296511140 N4 N 0.730462990 -0.163390920 0.250635750 O1 O 0.891741170 0.217680320 0.089538240 O2 O 0.258801940 -0.000811930 0.171690140 O3 O 0.542150770 0.411759670 0.270628750 O4 O 0.735256260 -0.238504900 0.209332960 #END data_SH1_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.5588 _cell_length_b 14.6597 _cell_length_c 26.7288 _cell_angle_alpha 90.0 _cell_angle_beta 34.6751 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404718070 0.827709990 0.459328790 C2 C 0.385925130 0.915272310 0.455077640 C3 C 0.435908580 0.976512290 0.389490680 C4 C 0.428942220 1.058928600 0.374858840 C5 C 0.372115150 1.084041000 0.424668970 C6 C 0.321605570 1.022753650 0.490787740 C7 C 0.331278810 0.936723400 0.503673550 C8 C 0.470764800 0.845492480 0.389171820 C9 C 0.487859700 0.933781470 0.349130150 C10 C 0.545081880 0.963399060 0.284629120 C11 C 0.587728340 0.906684300 0.257153320 C12 C 0.570845160 0.817742000 0.297156370 C13 C 0.510009480 0.789715590 0.364831830 C14 C 0.368643810 0.809059880 0.550829890 C15 C 0.339904850 0.721123340 0.582607790 C16 C 0.305351050 0.690857120 0.663262000 C17 C 0.297869910 0.746537480 0.715745130 C18 C 0.326661350 0.835117310 0.684188960 C19 C 0.362589750 0.863865740 0.598782080 C20 C 0.393528240 0.741020030 0.442237680 C21 C 0.355140620 0.679461450 0.516114470 C22 C 0.339409090 0.597718440 0.514614160 C23 C 0.361087910 0.573633310 0.439791100 C24 C 0.399741640 0.635243380 0.365193890 C25 C 0.415008100 0.720525350 0.370016400 C26 C 0.420483950 0.611257570 0.293058250 C27 C 0.405772350 0.526708260 0.287069310 C28 C 0.346583260 0.491824980 0.434759760 C29 C 0.319127340 0.888502170 0.735538920 C30 C 0.283545950 0.861054650 0.820686270 C31 C 0.263423500 0.719309350 0.797830180 C32 C 0.266759680 1.047744390 0.538670750 C33 C 0.256277090 1.133054590 0.526778940 C34 C 0.362535430 1.166575870 0.412605680 C35 C 0.612496440 0.763348120 0.270056030 C36 C 0.673231330 0.790071950 0.202822740 C37 C 0.646228170 0.933215860 0.192192270 H1 H 0.465776710 1.106148040 0.325979960 H2 H 0.294122210 0.890145970 0.552699400 H3 H 0.559050570 1.029423870 0.253508700 H4 H 0.496609710 0.723601680 0.395413010 H5 H 0.283283450 0.625078940 0.688638610 H6 H 0.384398870 0.929728920 0.574173150 H7 H 0.310635730 0.550278810 0.569257810 H8 H 0.443794750 0.767324260 0.314990450 H9 H 0.240380620 0.654410860 0.826469570 H10 H 0.340363370 0.954534580 0.712664750 H11 H 0.449275490 0.656618750 0.237193650 H12 H 0.318061420 0.441893440 0.487280850 H13 H 0.356755920 0.410880110 0.360435860 H14 H 0.231851420 0.752600720 0.905836000 H15 H 0.728158060 0.898454490 0.120015700 H16 H 0.662662840 0.998318950 0.158873670 H17 H 0.600392560 0.697035650 0.299401540 H18 H 0.301984730 1.249021060 0.451131920 H19 H 0.397625330 1.216333360 0.364792930 H20 H 0.228877880 1.002631960 0.588034550 N1 N 0.257168350 0.773085080 0.845781450 N2 N 0.367612940 0.470944090 0.363556460 N3 N 0.308598190 1.188425620 0.460405770 N4 N 0.685403640 0.878466180 0.167639960 O1 O 0.421325670 0.498424540 0.227180210 O2 O 0.273735550 0.902152080 0.871528380 O3 O 0.210140100 1.162238990 0.564922140 O4 O 0.713616190 0.748085670 0.173740620 #END data_SH1_01707 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 22.0848 _cell_length_b 8.6552 _cell_length_c 40.6736 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.512312770 0.266939560 0.384319140 C2 C 0.467825120 0.391950810 0.395752190 C3 C 0.435591880 0.340898410 0.424692270 C4 C 0.393526780 0.435031350 0.439009010 C5 C 0.381675610 0.583700640 0.425218390 C6 C 0.413943450 0.635867240 0.396095130 C7 C 0.457812920 0.532351580 0.381949570 C8 C 0.502038820 0.139062530 0.409819240 C9 C 0.456544820 0.186050860 0.433307330 C10 C 0.440370400 0.088863290 0.458268820 C11 C 0.468646360 -0.058952790 0.460975230 C12 C 0.514470770 -0.107032010 0.437425330 C13 C 0.529892140 -0.000409070 0.411583600 C14 C 0.501266370 0.213668440 0.348859820 C15 C 0.555021800 0.236996670 0.329231390 C16 C 0.555062420 0.197159800 0.296734370 C17 C 0.501796960 0.132515230 0.282355110 C18 C 0.447526750 0.108691580 0.301959270 C19 C 0.449819730 0.152591380 0.336075060 C20 C 0.578121560 0.323119740 0.382845600 C21 C 0.602082300 0.304022810 0.350041720 C22 C 0.660269840 0.347006720 0.343256380 C23 C 0.697109890 0.410732520 0.368720420 C24 C 0.673303080 0.430293150 0.401794870 C25 C 0.611731230 0.383184870 0.407670990 C26 C 0.709363700 0.492147600 0.426275870 C27 C 0.770727970 0.539696220 0.420896400 C28 C 0.756282620 0.456215100 0.363233460 C29 C 0.396182960 0.045990150 0.287792140 C30 C 0.393040570 0.001616830 0.253889160 C31 C 0.499306880 0.090096210 0.249602070 C32 C 0.402116870 0.780060130 0.382934890 C33 C 0.358629100 0.884655570 0.396665490 C34 C 0.339593080 0.683663240 0.438689130 C35 C 0.541578430 -0.250433200 0.440271770 C36 C 0.526824890 -0.358085190 0.465816580 C37 C 0.454028750 -0.161897040 0.485737740 H1 H 0.368703120 0.399407200 0.460757310 H2 H 0.482315610 0.569307260 0.360225750 H3 H 0.406328300 0.121406230 0.476227330 H4 H 0.563969040 -0.034289300 0.393795190 H5 H 0.594848110 0.213516490 0.281459010 H6 H 0.409772330 0.135680920 0.351074810 H7 H 0.679341060 0.333861070 0.318821460 H8 H 0.593211820 0.396897420 0.432189260 H9 H 0.537604960 0.103743840 0.233200800 H10 H 0.355553560 0.027771170 0.302166190 H11 H 0.692085300 0.507199260 0.450975000 H12 H 0.777679170 0.445821620 0.339358690 H13 H 0.833196520 0.548859220 0.383408990 H14 H 0.447165540 -0.001197520 0.212711960 H15 H 0.470369860 -0.374889830 0.505906110 H16 H 0.420411890 -0.135661090 0.504325780 H17 H 0.575734910 -0.287341190 0.422874090 H18 H 0.298456100 0.895335150 0.435227200 H19 H 0.313501490 0.654296480 0.460371020 H20 H 0.425881850 0.820004740 0.361265440 N1 N 0.448587240 0.029532890 0.236724980 N2 N 0.789901480 0.515838170 0.387649000 N3 N 0.329359340 0.822863570 0.425197650 N4 N 0.481362690 -0.300205920 0.487691230 O1 O 0.806584950 0.595355900 0.440469840 O2 O 0.350523130 -0.054378410 0.238806920 O3 O 0.344503730 1.013768290 0.387242900 O4 O 0.547601440 -0.486848960 0.470744170 #END data_SH1_01708 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.5708 _cell_length_b 25.318 _cell_length_c 14.4367 _cell_angle_alpha 90.0 _cell_angle_beta 107.2776 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164095750 0.117247080 0.761903600 C2 C 0.157847210 0.068916990 0.824287690 C3 C 0.151485610 0.020999540 0.768637410 C4 C 0.145256840 -0.026886060 0.810487270 C5 C 0.145066340 -0.029240750 0.909263490 C6 C 0.151453230 0.018821830 0.965726160 C7 C 0.157891320 0.068267890 0.918271030 C8 C 0.160619480 0.091810350 0.664695850 C9 C 0.153191280 0.035017520 0.670916010 C10 C 0.149074520 0.004452560 0.592027070 C11 C 0.152166510 0.028940730 0.503696630 C12 C 0.159637870 0.086078390 0.496897890 C13 C 0.163731230 0.116499280 0.582059230 C14 C 0.061202780 0.156824450 0.753766960 C15 C 0.109886380 0.208127420 0.788441260 C16 C 0.033528950 0.249387500 0.787646150 C17 C -0.094278930 0.241484160 0.752419080 C18 C -0.143931410 0.189960180 0.717400320 C19 C -0.059643730 0.147790090 0.719774410 C20 C 0.276728300 0.151433140 0.804890060 C21 C 0.241860180 0.204825770 0.819749100 C22 C 0.328565900 0.242007320 0.857641000 C23 C 0.453452650 0.227781410 0.882382020 C24 C 0.489227510 0.174121320 0.867628080 C25 C 0.394404860 0.136433830 0.827484470 C26 C 0.610433760 0.160758470 0.891847810 C27 C 0.706062440 0.197712650 0.931876710 C28 C 0.544961340 0.263796070 0.920973580 C29 C -0.267853350 0.182732110 0.683428610 C30 C -0.353134870 0.224213900 0.680512990 C31 C -0.175714570 0.281829450 0.749939920 C32 C 0.151197020 0.016099560 1.061333940 C33 C 0.144834520 -0.032732340 1.109788600 C34 C 0.138895330 -0.076610110 0.955259410 C35 C 0.162590020 0.109394750 0.411008250 C36 C 0.158598140 0.079778540 0.325515180 C37 C 0.148249610 -0.000058310 0.421640820 H1 H 0.140404180 -0.063451450 0.770259430 H2 H 0.162713730 0.104518270 0.959251510 H3 H 0.143484600 -0.038283990 0.594816870 H4 H 0.169306500 0.159162760 0.578339250 H5 H 0.067804490 0.288306480 0.813295700 H6 H -0.095024680 0.109091170 0.693955910 H7 H 0.304751940 0.282379030 0.869509750 H8 H 0.419381770 0.096229060 0.815965470 H9 H -0.146716530 0.321448110 0.774578270 H10 H -0.305741060 0.144543650 0.657196800 H11 H 0.638032540 0.120931690 0.881159090 H12 H 0.526571930 0.304597520 0.934386370 H13 H 0.728136300 0.275952560 0.971837960 H14 H -0.354488080 0.303046930 0.714866630 H15 H 0.148381840 0.002475790 0.279756360 H16 H 0.142639830 -0.042790590 0.420199030 H17 H 0.168144560 0.151886670 0.405178340 H18 H 0.134319540 -0.112524090 1.081373760 H19 H 0.133900940 -0.114308370 0.918727700 H20 H 0.155924400 0.051633850 1.104002310 N1 N -0.295499810 0.273270330 0.716412080 N2 N 0.661706140 0.249317180 0.943595620 N3 N 0.138861630 -0.077652250 1.048263700 N4 N 0.151309070 0.024024850 0.339512290 O1 O 0.815369290 0.190477200 0.955842910 O2 O -0.463622220 0.222477290 0.652319820 O3 O 0.143987010 -0.039920130 1.193278100 O4 O 0.160608780 0.095936540 0.246262410 #END data_SH1_01709 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.4657 _cell_length_b 19.2832 _cell_length_c 17.2516 _cell_angle_alpha 90.0 _cell_angle_beta 140.1646 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.678265560 0.364369790 0.678253510 C2 C 0.775062180 0.331091860 0.775040990 C3 C 0.767295060 0.256389290 0.767275010 C4 C 0.845581350 0.216332740 0.845560010 C5 C 0.934824330 0.248695620 0.934808080 C6 C 0.943182230 0.323852680 0.943161520 C7 C 0.858597310 0.363708340 0.858570390 C8 C 0.614403670 0.300695540 0.614400300 C9 C 0.668918720 0.237776430 0.668904350 C10 C 0.625655240 0.174723630 0.625643740 C11 C 0.526531470 0.171450780 0.526525520 C12 C 0.471208260 0.234560010 0.471214160 C13 C 0.520136810 0.299674810 0.520147850 C14 C 0.661814400 0.412853370 0.730927390 C15 C 0.638485610 0.481670920 0.680795600 C16 C 0.621003480 0.533232890 0.715613820 C17 C 0.625919250 0.518685650 0.801582400 C18 C 0.649351140 0.449544420 0.852418140 C19 C 0.667158920 0.397053570 0.812778350 C20 C 0.661804470 0.412842910 0.592658130 C21 C 0.638482820 0.481665300 0.596131760 C22 C 0.620999900 0.533222770 0.526344460 C23 C 0.625930340 0.518671630 0.450224350 C24 C 0.649358730 0.449527670 0.446255150 C25 C 0.667144370 0.397036580 0.521492400 C26 C 0.653957710 0.435991340 0.372229620 C27 C 0.636495930 0.487550820 0.296739040 C28 C 0.608930930 0.568864830 0.377751220 C29 C 0.653917880 0.436006860 0.935609970 C30 C 0.636434150 0.487566180 0.976151240 C31 C 0.608881720 0.568875360 0.840015040 C32 C 1.029948250 0.354670100 1.029941200 C33 C 1.114886910 0.315873880 1.114890070 C34 C 1.016329010 0.210703610 1.016321250 C35 C 0.375248530 0.230809210 0.375253050 C36 C 0.325333280 0.166499610 0.325335020 C37 C 0.479120570 0.109069600 0.479118500 H1 H 0.841630830 0.160122480 0.841611030 H2 H 0.863481930 0.419823950 0.863447010 H3 H 0.665007800 0.126705750 0.664986620 H4 H 0.480026960 0.347278940 0.480050160 H5 H 0.603339720 0.585353300 0.679315470 H6 H 0.684744830 0.345188350 0.849724200 H7 H 0.603337490 0.585344930 0.527311760 H8 H 0.684708690 0.345166820 0.519697510 H9 H 0.590957850 0.621736550 0.806889910 H10 H 0.671291010 0.384722840 0.973988860 H11 H 0.671336430 0.384707320 0.368604590 H12 H 0.591024510 0.621730620 0.375042340 H13 H 0.601527450 0.590804890 0.254252340 H14 H 0.601416100 0.590811580 0.948643960 H15 H 0.351669040 0.061611790 0.351678900 H16 H 0.514736890 0.059555350 0.514734730 H17 H 0.333422900 0.277467410 0.333436710 H18 H 1.158682820 0.214288110 1.158690420 H19 H 1.016619220 0.154506150 1.016611580 H20 H 1.036942010 0.410563880 1.036929000 N1 N 0.613996280 0.553730210 0.920997520 N2 N 0.614076370 0.553720490 0.307030690 N3 N 1.099344810 0.242523220 1.099347300 N4 N 0.385819110 0.107533120 0.385814470 O1 O 0.638508020 0.481654710 0.228251520 O2 O 0.638434790 0.481673170 1.048649990 O3 O 1.194806400 0.337268340 1.194816660 O4 O 0.241415180 0.156896580 0.241422300 #END data_SH1_01710 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.885 _cell_length_b 22.6319 _cell_length_c 24.6091 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.930605710 0.347135760 0.556455330 C2 C 1.014728050 0.380117900 0.552510450 C3 C 1.022473040 0.408482320 0.500150470 C4 C 1.092973680 0.440420950 0.488010920 C5 C 1.158727210 0.445552660 0.527291500 C6 C 1.151370920 0.417128030 0.580075960 C7 C 1.075835880 0.383996720 0.590863280 C8 C 0.891148670 0.359694530 0.500759670 C9 C 0.946799020 0.395979790 0.468463020 C10 C 0.923798400 0.412472210 0.417173160 C11 C 0.844649080 0.393669820 0.395784940 C12 C 0.788313180 0.357143840 0.428054620 C13 C 0.815489970 0.340969300 0.481841170 C14 C 0.940769400 0.281013950 0.568423120 C15 C 0.896508630 0.265508180 0.617691480 C16 C 0.897359350 0.208494990 0.635903040 C17 C 0.942130480 0.164490610 0.606006470 C18 C 0.986817200 0.179770200 0.556382410 C19 C 0.983983660 0.240449830 0.538931390 C20 C 0.875789440 0.367725510 0.604138060 C21 C 0.856721620 0.318605050 0.639562170 C22 C 0.808414360 0.327196410 0.684798670 C23 C 0.777018780 0.384859730 0.696787180 C24 C 0.795949680 0.434508440 0.661320400 C25 C 0.847094360 0.423124630 0.614176830 C26 C 0.765237380 0.490176280 0.673308890 C27 C 0.714256590 0.502361180 0.720029940 C28 C 0.727866760 0.396083610 0.742007230 C29 C 1.029977420 0.136812850 0.527733090 C30 C 1.033517600 0.076210180 0.544463360 C31 C 0.945085670 0.106129680 0.622550670 C32 C 1.215424810 0.422371240 0.617823420 C33 C 1.291047910 0.455147190 0.607824700 C34 C 1.231435510 0.477310660 0.517177030 C35 C 0.711796250 0.339179290 0.406954350 C36 C 0.683675740 0.354829440 0.353524660 C37 C 0.818185670 0.409050960 0.344150480 H1 H 1.100325750 0.462147690 0.448978300 H2 H 1.069250170 0.362501480 0.630013690 H3 H 0.964456510 0.439707980 0.392090520 H4 H 0.774301140 0.313744160 0.506495120 H5 H 0.864623930 0.195708010 0.672788130 H6 H 1.016949470 0.252663850 0.502017560 H7 H 0.793191790 0.291038680 0.712056720 H8 H 0.861847890 0.459618820 0.587260150 H9 H 0.913615650 0.090839760 0.659002690 H10 H 1.063436580 0.147718580 0.490748570 H11 H 0.778958980 0.527429410 0.647180030 H12 H 0.710695610 0.361730820 0.770611190 H13 H 0.663240790 0.458597200 0.785510540 H14 H 0.989526320 0.023014190 0.606045230 H15 H 0.724521510 0.402206740 0.287203740 H16 H 0.856122070 0.436122440 0.317324460 H17 H 0.669402600 0.311986980 0.430633400 H18 H 1.345323560 0.504745720 0.547127510 H19 H 1.242197060 0.499893540 0.478973140 H20 H 1.210578840 0.401391570 0.657229910 N1 N 0.987692170 0.065656970 0.593625160 N2 N 0.699191790 0.450776800 0.752293820 N3 N 1.292282240 0.481393490 0.554882830 N4 N 0.743392470 0.390738970 0.325071830 O1 O 0.683849530 0.549346420 0.734620650 O2 O 1.069361570 0.034765120 0.522622440 O3 O 1.351354570 0.462782220 0.637835290 O4 O 0.617948260 0.341649310 0.330765760 #END data_SH1_01711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 38.8264 _cell_length_b 12.453 _cell_length_c 13.9056 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.866494660 0.097363990 0.076190710 C2 C 0.830667350 0.046363230 0.067709200 C3 C 0.826552710 -0.037437850 0.138644790 C4 C 0.796390370 -0.093620710 0.143713640 C5 C 0.769056220 -0.069038220 0.078638570 C6 C 0.773011090 0.015201630 0.007056750 C7 C 0.805289670 0.072022600 0.004694940 C8 C 0.882396830 0.033737130 0.159536720 C9 C 0.858227450 -0.045164610 0.194878110 C10 C 0.867200780 -0.110890550 0.269427960 C11 C 0.900514670 -0.101089450 0.312031380 C12 C 0.924975370 -0.021862270 0.276839830 C13 C 0.914268820 0.045425660 0.198145960 C14 C 0.887531590 0.090595220 -0.016962950 C15 C 0.897362180 0.196803010 -0.048520920 C16 C 0.916330130 0.209270830 -0.130498410 C17 C 0.926340260 0.116927050 -0.184575980 C18 C 0.916541770 0.009780420 -0.153249560 C19 C 0.896554500 0.000985250 -0.066410690 C20 C 0.865374080 0.218771490 0.094474570 C21 C 0.883793300 0.275290270 0.019714160 C22 C 0.885995280 0.384737070 0.022042710 C23 C 0.870018450 0.442680590 0.098602920 C24 C 0.851437450 0.386340370 0.174098050 C25 C 0.849873480 0.271019440 0.168348030 C26 C 0.836053520 0.443232580 0.247914200 C27 C 0.837331010 0.557986160 0.254845790 C28 C 0.871425270 0.553450100 0.104531070 C29 C 0.926372340 -0.079117920 -0.206147860 C30 C 0.946258150 -0.071960490 -0.292735840 C31 C 0.945541550 0.124836460 -0.268039800 C32 C 0.746378520 0.038358530 -0.055631500 C33 C 0.714076360 -0.017310930 -0.054376340 C34 C 0.737990740 -0.123323990 0.080537990 C35 C 0.957172200 -0.013029380 0.318617630 C36 C 0.968286420 -0.079270210 0.396973000 C37 C 0.910955050 -0.165487510 0.387628970 H1 H 0.792652270 -0.156936210 0.196331550 H2 H 0.808701470 0.135109130 -0.048205350 H3 H 0.849518680 -0.170797450 0.297300770 H4 H 0.932170700 0.104963600 0.170949650 H5 H 0.924040800 0.288164940 -0.155743420 H6 H 0.889009540 -0.078280880 -0.041950810 H7 H 0.899678300 0.429083510 -0.033235980 H8 H 0.836129600 0.227649470 0.224024660 H9 H 0.953957630 0.201424350 -0.296620410 H10 H 0.919215800 -0.159220700 -0.183457020 H11 H 0.822161900 0.402078010 0.304458530 H12 H 0.884708110 0.601856660 0.051440750 H13 H 0.857309910 0.687020950 0.181131690 H14 H 0.968661870 0.043137130 -0.378534210 H15 H 0.949883230 -0.202020120 0.481674940 H16 H 0.894406130 -0.226593390 0.418346770 H17 H 0.975569920 0.045670750 0.292968640 H18 H 0.690050870 -0.138688590 0.020348540 H19 H 0.732815700 -0.187202230 0.131449720 H20 H 0.749055510 0.100903410 -0.109175370 N1 N 0.954599230 0.036593490 -0.317475430 N2 N 0.856152940 0.605883520 0.177365690 N3 N 0.712719700 -0.098513810 0.018442080 N4 N 0.942450410 -0.154500820 0.426334180 O1 O 0.824816620 0.616377380 0.316211040 O2 O 0.956346750 -0.144289860 -0.344999790 O3 O 0.688912870 -0.003918020 -0.105765470 O4 O 0.995872860 -0.078734460 0.439244240 #END data_SH1_01712 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.5517 _cell_length_b 33.4544 _cell_length_c 14.3528 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644974170 0.374051460 0.154458500 C2 C 0.723654070 0.373417680 0.107993460 C3 C 0.756792830 0.412950680 0.108674130 C4 C 0.827125570 0.419145020 0.070570450 C5 C 0.867513900 0.386391740 0.030199970 C6 C 0.834521410 0.346518980 0.029265090 C7 C 0.760278870 0.341572570 0.070307680 C8 C 0.636726130 0.418165200 0.181738640 C9 C 0.703566350 0.440350610 0.153836210 C10 C 0.708135320 0.480398370 0.171536020 C11 C 0.646610590 0.500106540 0.217651160 C12 C 0.579157830 0.477971260 0.245937250 C13 C 0.577145590 0.435841220 0.225666880 C14 C 0.580933810 0.359190330 0.090540920 C15 C 0.542150880 0.325649090 0.132636780 C16 C 0.482900940 0.307728790 0.087211740 C17 C 0.459646430 0.322331280 -0.001841060 C18 C 0.498409520 0.356078770 -0.044636680 C19 C 0.560487530 0.373901080 0.006073050 C20 C 0.638598740 0.345425260 0.237561000 C21 C 0.577462840 0.317219270 0.222660820 C22 C 0.561843800 0.288881580 0.288465780 C23 C 0.606211560 0.287336030 0.371776030 C24 C 0.667830680 0.315626700 0.387254180 C25 C 0.681971930 0.344898440 0.315797990 C26 C 0.710457810 0.313865290 0.468179350 C27 C 0.697238790 0.284952520 0.540061470 C28 C 0.592918270 0.259290810 0.440671690 C29 C 0.475430210 0.369987720 -0.130905390 C30 C 0.413792940 0.352639290 -0.182417000 C31 C 0.400057550 0.305346060 -0.050898160 C32 C 0.874115150 0.315005920 -0.010019660 C33 C 0.948041310 0.319347740 -0.051189840 C34 C 0.938841560 0.390947900 -0.009334440 C35 C 0.519896750 0.497346870 0.290564610 C36 C 0.520868410 0.539245810 0.311324580 C37 C 0.648192670 0.540566390 0.237311490 H1 H 0.853268020 0.448547240 0.070198230 H2 H 0.734782850 0.312048020 0.070247210 H3 H 0.757710830 0.497739170 0.151293720 H4 H 0.527297260 0.418849600 0.246243600 H5 H 0.452836400 0.282490650 0.117321010 H6 H 0.590069790 0.399095440 -0.024761120 H7 H 0.516236840 0.267354230 0.278950080 H8 H 0.727691950 0.366242170 0.326145120 H9 H 0.368017450 0.280119230 -0.024289160 H10 H 0.503894040 0.395088150 -0.163367430 H11 H 0.756446750 0.334780100 0.480384820 H12 H 0.548208070 0.237086540 0.434948660 H13 H 0.625433030 0.237877940 0.568438380 H14 H 0.335691620 0.307075220 -0.169998140 H15 H 0.591136230 0.587976870 0.294896990 H16 H 0.696145330 0.559351610 0.218743340 H17 H 0.469438130 0.481149880 0.311907700 H18 H 1.027757770 0.363216220 -0.075630150 H19 H 0.967681560 0.419571760 -0.011683340 H20 H 0.850075960 0.285210980 -0.011075150 N1 N 0.379397170 0.319700990 -0.134553990 N2 N 0.635563150 0.258525290 0.518345330 N3 N 0.975534960 0.359605520 -0.046826290 N4 N 0.589497650 0.558328230 0.280787030 O1 O 0.730932270 0.280572500 0.613855090 O2 O 0.388669470 0.362304750 -0.258545610 O3 O 0.988077900 0.293888270 -0.087644220 O4 O 0.472265070 0.559417180 0.350095800 #END data_SH1_01713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2116 _cell_length_b 15.4907 _cell_length_c 32.0884 _cell_angle_alpha 90.0 _cell_angle_beta 89.0852 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437920820 1.083459130 0.647853530 C2 C 0.393259300 1.022079270 0.625192330 C3 C 0.333397330 1.017009640 0.647177050 C4 C 0.286501370 0.965664550 0.632276460 C5 C 0.297024890 0.917206570 0.594955980 C6 C 0.357152610 0.921989310 0.572660600 C7 C 0.405012100 0.977029680 0.589650170 C8 C 0.397170910 1.112891430 0.685123320 C9 C 0.335790900 1.072621260 0.683873250 C10 C 0.291852360 1.089990170 0.714311900 C11 C 0.306958840 1.148024240 0.747251830 C12 C 0.368640020 1.188794870 0.748714200 C13 C 0.413254960 1.168344320 0.715906720 C14 C 0.499832660 1.040482200 0.660597010 C15 C 0.553003800 1.085985220 0.642435610 C16 C 0.612951040 1.058360260 0.649829180 C17 C 0.622656590 0.984468880 0.675545120 C18 C 0.569368430 0.938350900 0.693931840 C19 C 0.507171180 0.970052810 0.685181630 C20 C 0.461417410 1.158379260 0.620490220 C21 C 0.529480850 1.158175870 0.617875540 C22 C 0.560365310 1.219746360 0.594921890 C23 C 0.525032720 1.284069970 0.573603580 C24 C 0.456519110 1.284682440 0.576092770 C25 C 0.426244650 1.218423820 0.600685120 C26 C 0.422752090 1.347263950 0.555321120 C27 C 0.452044170 1.413703380 0.530699280 C28 C 0.553831280 1.347881520 0.549929480 C29 C 0.579290150 0.866865870 0.718793280 C30 C 0.640825810 0.834360150 0.727848920 C31 C 0.682279340 0.953701540 0.684072090 C32 C 0.366855750 0.874785280 0.536547180 C33 C 0.319802620 0.819669710 0.519168150 C34 C 0.251247000 0.864221680 0.578478370 C35 C 0.382784840 1.244907010 0.780752520 C36 C 0.339007900 1.266041500 0.813670210 C37 C 0.264315620 1.167925120 0.778858210 H1 H 0.241118290 0.960732310 0.648206120 H2 H 0.450148140 0.981404270 0.573440940 H3 H 0.245412790 1.060586310 0.714086330 H4 H 0.459491850 1.198139270 0.716485970 H5 H 0.653683050 1.091400170 0.636555830 H6 H 0.466863900 0.936473270 0.698624100 H7 H 0.611450550 1.221010750 0.592459030 H8 H 0.375181310 1.217871930 0.602902290 H9 H 0.724619270 0.984062970 0.671685980 H10 H 0.539954830 0.832083530 0.732630630 H11 H 0.371745520 1.348299470 0.556968570 H12 H 0.604616610 1.352312470 0.546356040 H13 H 0.540899450 1.454075600 0.512925130 H14 H 0.733857920 0.861945390 0.714453390 H15 H 0.248275850 1.236953490 0.832485620 H16 H 0.217322200 1.140523370 0.780234800 H17 H 0.428553170 1.275594160 0.782132870 H18 H 0.228643870 0.780713660 0.531470190 H19 H 0.205112990 0.856791200 0.593031620 H20 H 0.411431950 0.877885530 0.519713660 N1 N 0.690018570 0.884036780 0.708375270 N2 N 0.519413920 1.407580860 0.530200380 N3 N 0.262444000 0.819361820 0.543316660 N4 N 0.279798800 1.222756500 0.809458610 O1 O 0.427263470 1.471869490 0.511130900 O2 O 0.655218880 0.772305850 0.749190650 O3 O 0.323005780 0.775292050 0.487724950 O4 O 0.346194770 1.314289960 0.843338050 #END data_SH1_01714 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5647 _cell_length_b 11.8478 _cell_length_c 24.9251 _cell_angle_alpha 90.0 _cell_angle_beta 80.8226 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.778198480 0.693629570 0.368165360 C2 C 0.673481650 0.690174000 0.402124380 C3 C 0.676385320 0.731195650 0.456439080 C4 C 0.590760700 0.735313460 0.493593990 C5 C 0.498699230 0.698910010 0.478429570 C6 C 0.495202440 0.657525400 0.423836680 C7 C 0.587471110 0.654889510 0.386214810 C8 C 0.841200450 0.740998720 0.408887670 C9 C 0.779083740 0.762324440 0.460579530 C10 C 0.820348500 0.804907030 0.502848870 C11 C 0.924927440 0.828119970 0.495607800 C12 C 0.987912380 0.806868230 0.443697240 C13 C 0.940805880 0.761960360 0.400461240 C14 C 0.814341500 0.578136730 0.345144570 C15 C 0.837966230 0.583221890 0.286585690 C16 C 0.871693680 0.489096010 0.257708720 C17 C 0.883404710 0.386022940 0.285707310 C18 C 0.859780960 0.380272900 0.344639370 C19 C 0.824503730 0.481781690 0.373166220 C20 C 0.783744700 0.765214690 0.316501640 C21 C 0.819227320 0.697775160 0.269046360 C22 C 0.829798830 0.745186170 0.218496780 C23 C 0.805609150 0.861444190 0.212909110 C24 C 0.769857480 0.929844840 0.260487050 C25 C 0.760038950 0.875895460 0.312820990 C26 C 0.746627440 1.042357820 0.254621720 C27 C 0.755909540 1.097508510 0.202886500 C28 C 0.814870870 0.913756970 0.162755630 C29 C 0.871395410 0.280028600 0.371356550 C30 C 0.906391620 0.178158780 0.343667630 C31 C 0.917266220 0.288234390 0.258542140 C32 C 0.405652110 0.622461370 0.409572100 C33 C 0.313085590 0.624457200 0.446448240 C34 C 0.409820480 0.701229400 0.514378000 C35 C 1.089110260 0.829656040 0.437115250 C36 C 1.137317820 0.874350670 0.479662030 C37 C 0.970625510 0.871246950 0.536978240 H1 H 0.590943200 0.765768710 0.534647910 H2 H 0.586292750 0.624290260 0.345320300 H3 H 0.775323470 0.821672200 0.542078880 H4 H 0.986602780 0.745573960 0.361463000 H5 H 0.889949930 0.490693220 0.213703460 H6 H 0.806508500 0.479085570 0.417126090 H7 H 0.856303020 0.696362090 0.182212150 H8 H 0.733494930 0.925594950 0.348758840 H9 H 0.936610210 0.284852450 0.214676870 H10 H 0.854030790 0.274845710 0.415208270 H11 H 0.719957250 1.094014220 0.289768900 H12 H 0.840926130 0.869238090 0.125187830 H13 H 0.798558290 1.060890470 0.121803290 H14 H 0.952419130 0.121221230 0.265700240 H15 H 1.102018420 0.923862700 0.559552570 H16 H 0.929446830 0.889597400 0.576949450 H17 H 1.136653520 0.814143750 0.398646640 H18 H 0.259558250 0.668448760 0.525604410 H19 H 0.405519580 0.730760170 0.555835270 H20 H 0.402228300 0.591518750 0.369046990 N1 N 0.927576790 0.192448430 0.285926480 N2 N 0.791559390 1.023265830 0.158700570 N3 N 0.324305970 0.666455550 0.499008610 N4 N 1.069169740 0.892293810 0.529022540 O1 O 0.737756420 1.195565830 0.192820410 O2 O 0.919463580 0.085441490 0.362815240 O3 O 0.230103400 0.595849050 0.438462070 O4 O 1.225368830 0.897599690 0.478568630 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.9322 _cell_length_b 21.6139 _cell_length_c 18.1044 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674741170 0.900025880 0.679196590 C2 C 0.731900760 0.929122970 0.644917270 C3 C 0.724968940 0.995460970 0.639796940 C4 C 0.770797720 1.030657940 0.610730640 C5 C 0.825403360 1.001528210 0.585527650 C6 C 0.832705000 0.934784410 0.590508500 C7 C 0.783087640 0.899794960 0.621571690 C8 C 0.634433740 0.956829820 0.693099680 C9 C 0.665288400 1.012427370 0.669305070 C10 C 0.637379290 1.068586660 0.676700410 C11 C 0.577714600 1.071941350 0.708007720 C12 C 0.546379780 1.016178650 0.732078940 C13 C 0.577753040 0.958162840 0.723077820 C14 C 0.644566710 0.851479190 0.629385610 C15 C 0.641070930 0.792672930 0.667096440 C16 C 0.615666150 0.742759140 0.632530190 C17 C 0.592666240 0.749094350 0.559133830 C18 C 0.596025040 0.808138840 0.520835660 C19 C 0.623217530 0.859291790 0.559670830 C20 C 0.688080140 0.862668200 0.749385520 C21 C 0.667717730 0.799523650 0.740575620 C22 C 0.675238660 0.758072230 0.796797540 C23 C 0.703272530 0.777518560 0.864088600 C24 C 0.723878910 0.840996730 0.873354440 C25 C 0.714891400 0.882859230 0.812473540 C26 C 0.750980710 0.859347710 0.938748930 C27 C 0.760316260 0.818357270 0.999932620 C28 C 0.712040240 0.737532070 0.922768090 C29 C 0.573610160 0.813775790 0.449760510 C30 C 0.546402400 0.763401450 0.410225950 C31 C 0.566489280 0.700140160 0.521534900 C32 C 0.885772690 0.907036920 0.565931630 C33 C 0.935633460 0.941084110 0.534859810 C34 C 0.873225550 1.034877350 0.555635420 C35 C 0.488604080 1.019943720 0.762333510 C36 C 0.456661560 1.077249150 0.771729480 C37 C 0.547333310 1.127523280 0.716794560 H1 H 0.766719660 1.080565580 0.606272600 H2 H 0.787726160 0.849967590 0.625727510 H3 H 0.659574010 1.111027300 0.659261060 H4 H 0.555089940 0.916092680 0.740714700 H5 H 0.612497270 0.698086320 0.659644470 H6 H 0.626119050 0.903679810 0.531977820 H7 H 0.660341010 0.710384650 0.791569200 H8 H 0.729967410 0.930382230 0.818392030 H9 H 0.562105830 0.654533430 0.545827720 H10 H 0.575883400 0.857515850 0.420766090 H11 H 0.766480590 0.906484650 0.946213570 H12 H 0.698098830 0.689463120 0.920672130 H13 H 0.744799650 0.727480150 1.028124780 H14 H 0.526125090 0.671316980 0.425389110 H15 H 0.469305170 1.170222820 0.752645260 H16 H 0.567234540 1.171308220 0.700387450 H17 H 0.464882180 0.978721150 0.780424420 H18 H 0.958870160 1.031047980 0.510540560 H19 H 0.871696610 1.084754490 0.549826070 H20 H 0.891671220 0.857396690 0.569389760 N1 N 0.545222730 0.707424410 0.452514320 N2 N 0.738553390 0.757084710 0.985430370 N3 N 0.924071190 1.006257680 0.532360700 N4 N 0.491222440 1.129311040 0.746426780 O1 O 0.783537710 0.829281880 1.059878420 O2 O 0.525235380 0.762922240 0.347801200 O3 O 0.984303510 0.921731680 0.511515840 O4 O 0.405942190 1.086153170 0.797538630 #END data_SH1_01716 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.9004 _cell_length_b 9.1585 _cell_length_c 26.4163 _cell_angle_alpha 90.0 _cell_angle_beta 130.7841 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150238500 0.920442770 0.295181610 C2 C 0.130928100 0.869072450 0.325332390 C3 C 0.086173810 0.898203380 0.279657640 C4 C 0.062691670 0.860914710 0.296697650 C5 C 0.082618150 0.793199200 0.359745350 C6 C 0.127647830 0.763536650 0.405970580 C7 C 0.150969620 0.804919130 0.385642840 C8 C 0.111733830 0.982015860 0.227419040 C9 C 0.074419910 0.967353460 0.219700170 C10 C 0.036415480 1.015498620 0.162658720 C11 C 0.033837120 1.080169910 0.110900580 C12 C 0.071259840 1.095290910 0.118318970 C13 C 0.110534480 1.042857790 0.179369650 C14 C 0.185699800 1.032491170 0.338841670 C15 C 0.224198320 0.979787830 0.355930850 C16 C 0.259901380 1.062985900 0.394746180 C17 C 0.258905620 1.201913420 0.418218100 C18 C 0.220270970 1.255673640 0.401215820 C19 C 0.183526390 1.163842590 0.360195450 C20 C 0.172594200 0.798159230 0.289143720 C21 C 0.216173790 0.836295800 0.325501170 C22 C 0.241963450 0.742196730 0.326721120 C23 C 0.225607100 0.606360140 0.291942180 C24 C 0.181778680 0.567238170 0.255242280 C25 C 0.155919840 0.670168990 0.255502650 C26 C 0.166257410 0.435398260 0.221735560 C27 C 0.191506060 0.331582460 0.220910080 C28 C 0.250283060 0.507019970 0.291504010 C29 C 0.219647270 1.390383960 0.424203940 C30 C 0.255891120 1.483286870 0.465074280 C31 C 0.294090560 1.290642400 0.457629380 C32 C 0.146634750 0.697924560 0.466909690 C33 C 0.123949560 0.655979480 0.488009330 C34 C 0.060392600 0.753194720 0.379564230 C35 C 0.068414610 1.158074690 0.067884940 C36 C 0.029615870 1.210884700 0.006788220 C37 C -0.003791230 1.130760970 0.052145850 H1 H 0.029028030 0.881620340 0.263283720 H2 H 0.184581870 0.783633760 0.419472060 H3 H 0.007924460 1.005751300 0.155633280 H4 H 0.138773390 1.053228930 0.185783220 H5 H 0.289216840 1.025889300 0.408289890 H6 H 0.154431890 1.202136090 0.347015870 H7 H 0.274810530 0.768259580 0.353658380 H8 H 0.123154070 0.642851020 0.228394900 H9 H 0.324173000 1.259292620 0.472690060 H10 H 0.191055180 1.431415680 0.411833560 H11 H 0.133685190 0.405222680 0.194270780 H12 H 0.283248470 0.527181710 0.317500660 H13 H 0.252367420 0.307904010 0.258318500 H14 H 0.318170890 1.485116340 0.507853940 H15 H -0.032988770 1.227901300 -0.038580960 H16 H -0.033200220 1.123910980 0.042405290 H17 H 0.096076400 1.169847680 0.072904360 H18 H 0.063429950 0.660719000 0.453279860 H19 H 0.026763020 0.771172670 0.348293070 H20 H 0.180127620 0.675361010 0.501678040 N1 N 0.292247000 1.420847560 0.479003840 N2 N 0.234064250 0.380024700 0.258364950 N3 N 0.079955490 0.689659290 0.439173330 N4 N -0.005294790 1.191121340 0.004288320 O1 O 0.181310670 0.212704230 0.193291500 O2 O 0.259056250 1.603398110 0.488122870 O3 O 0.137253840 0.597795080 0.540229420 O4 O 0.023344350 1.267844820 -0.040849520 #END data_SH1_01717 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 36.8177 _cell_length_b 14.8012 _cell_length_c 13.3452 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115018190 0.783711130 0.583379580 C2 C 0.137708070 0.777849160 0.487217550 C3 C 0.143259670 0.866910070 0.445626200 C4 C 0.162860450 0.877216130 0.359473730 C5 C 0.177767280 0.799625840 0.310982340 C6 C 0.172292790 0.709776570 0.352408150 C7 C 0.151444220 0.702562260 0.443315610 C8 C 0.108206590 0.885622570 0.592251960 C9 C 0.125197040 0.932904020 0.509945610 C10 C 0.122481410 1.024748650 0.503266210 C11 C 0.102806480 1.073518060 0.577940240 C12 C 0.085634630 1.026385910 0.660993020 C13 C 0.089292800 0.929606320 0.664593720 C14 C 0.079966460 0.727867650 0.578912780 C15 C 0.079219670 0.662694330 0.659486520 C16 C 0.050266480 0.605693600 0.669488180 C17 C 0.020849630 0.610967920 0.600006330 C18 C 0.021412350 0.676397200 0.518728330 C19 C 0.052538770 0.734894580 0.511464490 C20 C 0.134199550 0.743490830 0.675128200 C21 C 0.112429100 0.672258560 0.718400550 C22 C 0.124508790 0.627071130 0.801194160 C23 C 0.158682510 0.650641450 0.844505860 C24 C 0.180741390 0.722261420 0.801365070 C25 C 0.166792610 0.767799340 0.714160100 C26 C 0.213799930 0.744546520 0.843891880 C27 C 0.228129180 0.699993350 0.930654010 C28 C 0.172232900 0.607154210 0.928261170 C29 C -0.007218780 0.680948030 0.451849650 C30 C -0.038417620 0.623304860 0.457867090 C31 C -0.009126580 0.554978660 0.606583300 C32 C 0.186844140 0.635079890 0.304844140 C33 C 0.207661520 0.640920060 0.214335100 C34 C 0.197816370 0.806105120 0.223646350 C35 C 0.066645870 1.074266210 0.732916980 C36 C 0.062711120 1.170571770 0.730591870 C37 C 0.099190280 1.166477370 0.574899990 H1 H 0.167419340 0.943370100 0.326710980 H2 H 0.147085210 0.636093100 0.475299140 H3 H 0.134994540 1.061855200 0.442197190 H4 H 0.076665440 0.893317190 0.725983820 H5 H 0.049048650 0.556143080 0.729349860 H6 H 0.053432060 0.784106400 0.451320960 H7 H 0.108673640 0.573311600 0.835123760 H8 H 0.182870100 0.821396770 0.680974980 H9 H -0.011814220 0.504310550 0.664729220 H10 H -0.007069370 0.729405240 0.391095970 H11 H 0.230429280 0.797743240 0.812368180 H12 H 0.157624000 0.553041520 0.965242040 H13 H 0.214189720 0.598500770 1.028766840 H14 H -0.058261590 0.520148250 0.545554140 H15 H 0.078011740 1.278703750 0.643349530 H16 H 0.111088940 1.206993170 0.515764140 H17 H 0.053763850 1.039839810 0.795034990 H18 H 0.226169130 0.737341130 0.115678090 H19 H 0.203229590 0.870318420 0.187608640 H20 H 0.182930700 0.567906530 0.335051530 N1 N -0.036412550 0.561432570 0.540174620 N2 N 0.204472770 0.630720890 0.967420390 N3 N 0.211517480 0.731964710 0.179627630 N4 N 0.080526930 1.210615050 0.646177280 O1 O 0.256751080 0.713788390 0.974398940 O2 O -0.065106600 0.621185720 0.403502830 O3 O 0.221732950 0.580123000 0.166072800 O4 O 0.046705080 1.219682640 0.789456400 #END data_SH1_01718 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.6173 _cell_length_b 18.2192 _cell_length_c 12.5356 _cell_angle_alpha 90.0 _cell_angle_beta 92.2475 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122888140 0.219564210 0.755825320 C2 C 0.102558260 0.156757470 0.697680980 C3 C 0.090632420 0.179534420 0.591544460 C4 C 0.071884990 0.131752790 0.525701410 C5 C 0.064182400 0.059399090 0.562383530 C6 C 0.076100700 0.036087070 0.669105320 C7 C 0.095759710 0.088495560 0.735339190 C8 C 0.121296100 0.280631810 0.671561270 C9 C 0.102108300 0.255385090 0.575547660 C10 C 0.097541290 0.301320340 0.489939690 C11 C 0.111817000 0.374198240 0.495991530 C12 C 0.131158860 0.399989720 0.592365360 C13 C 0.135235120 0.349462110 0.680316550 C14 C 0.105728450 0.241577200 0.860800620 C15 C 0.132184980 0.234572610 0.948786820 C16 C 0.122563310 0.251480580 1.050064650 C17 C 0.086306120 0.276046260 1.068287770 C18 C 0.059532990 0.283233930 0.980120350 C19 C 0.071036980 0.264726550 0.874963030 C20 C 0.161971140 0.199269950 0.793257760 C21 C 0.166623990 0.208663820 0.907428720 C22 C 0.199554200 0.193557140 0.957608850 C23 C 0.229236770 0.168498260 0.896649880 C24 C 0.224756580 0.158916080 0.781712680 C25 C 0.189523560 0.175591930 0.732676760 C26 C 0.253679700 0.134608280 0.723427790 C27 C 0.288935760 0.117733680 0.770812600 C28 C 0.263144760 0.152382460 0.943275980 C29 C 0.024492580 0.307079080 0.998641460 C30 C 0.012541940 0.325740950 1.102711710 C31 C 0.075087930 0.293915480 1.169100500 C32 C 0.068494960 -0.034107400 0.703846710 C33 C 0.048966950 -0.087014910 0.639093640 C34 C 0.045310520 0.008805380 0.499153240 C35 C 0.144879600 0.470672800 0.597386670 C36 C 0.141091300 0.521734490 0.510696600 C37 C 0.107988680 0.422997660 0.411795070 H1 H 0.062627310 0.147513550 0.445633760 H2 H 0.104863490 0.072074830 0.815167000 H3 H 0.083235640 0.283690760 0.416908370 H4 H 0.149580730 0.367738310 0.752838590 H5 H 0.141922600 0.246681680 1.117515650 H6 H 0.051438990 0.269745580 0.808240190 H7 H 0.203754720 0.200162310 1.043262940 H8 H 0.185678730 0.168776980 0.647038440 H9 H 0.093219330 0.290186890 1.239317430 H10 H 0.004358820 0.312623420 0.933577810 H11 H 0.250634290 0.127290770 0.637845150 H12 H 0.268908310 0.157944240 1.028345050 H13 H 0.315325140 0.117206730 0.918793660 H14 H 0.032823540 0.329851960 1.258026230 H15 H 0.118764140 0.526618850 0.357642810 H16 H 0.093976720 0.408432680 0.337030230 H17 H 0.159317710 0.490413430 0.668738510 H18 H 0.024603860 -0.095593270 0.488875700 H19 H 0.035420280 0.021477070 0.418643900 H20 H 0.077243030 -0.052011320 0.783129390 N1 N 0.040805370 0.316886640 1.183913430 N2 N 0.290582100 0.128889950 0.883976450 N3 N 0.038443640 -0.058891080 0.535734340 N4 N 0.121699590 0.491238530 0.419698920 O1 O 0.316280000 0.096043510 0.727717500 O2 O -0.017468550 0.347213400 1.128488760 O3 O 0.040738620 -0.150069460 0.661079150 O4 O 0.151979710 0.584999330 0.506036260 #END data_SH1_01719 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1053 _cell_length_b 15.7269 _cell_length_c 23.0752 _cell_angle_alpha 90.0 _cell_angle_beta 86.6766 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191726540 0.739992230 0.701728900 C2 C 0.169810350 0.831796730 0.692777030 C3 C 0.158020790 0.873574320 0.748118930 C4 C 0.137989670 0.956168570 0.750157260 C5 C 0.128812070 1.000761300 0.697396570 C6 C 0.140585550 0.959127440 0.641535710 C7 C 0.161634750 0.872065140 0.641750270 C8 C 0.191190230 0.733811620 0.768087550 C9 C 0.171116410 0.813576800 0.794234010 C10 C 0.167268090 0.822040910 0.853249470 C11 C 0.183174090 0.751754430 0.888785370 C12 C 0.203414930 0.671278180 0.862775600 C13 C 0.206676010 0.665637350 0.800405720 C14 C 0.149134420 0.673796530 0.674497240 C15 C 0.185931050 0.622125260 0.633158250 C16 C 0.157148210 0.558914870 0.603738070 C17 C 0.090680050 0.544316260 0.614098680 C18 C 0.053341810 0.596065070 0.655644520 C19 C 0.085915210 0.661844920 0.685500910 C20 C 0.256775800 0.720580910 0.671542790 C21 C 0.251843240 0.650774890 0.631347470 C22 C 0.304499580 0.622963560 0.599687350 C23 C 0.364233600 0.663231600 0.606569260 C24 C 0.369561040 0.733523620 0.646942910 C25 C 0.312683510 0.760407220 0.679271080 C26 C 0.427639070 0.772084200 0.653271520 C27 C 0.484748980 0.746224070 0.621480130 C28 C 0.419038150 0.637712230 0.575642240 C29 C -0.011001420 0.581391830 0.665357250 C30 C -0.044241370 0.516244810 0.636062250 C31 C 0.059115150 0.481229430 0.585566260 C32 C 0.131542560 1.002890630 0.590696520 C33 C 0.110616940 1.089536890 0.589615540 C34 C 0.108599640 1.084390430 0.696898810 C35 C 0.218716490 0.603607460 0.897588210 C36 C 0.215758620 0.608015730 0.959720410 C37 C 0.180132260 0.756763830 0.948716860 H1 H 0.128803100 0.988986660 0.791164700 H2 H 0.170654450 0.839991270 0.600496400 H3 H 0.152323810 0.881271910 0.873958300 H4 H 0.221671840 0.606115480 0.780242860 H5 H 0.183719650 0.519220570 0.572463220 H6 H 0.058836680 0.701074860 0.716637270 H7 H 0.302059050 0.570659410 0.569209990 H8 H 0.315752510 0.812726290 0.709587470 H9 H 0.083186510 0.439712920 0.553929250 H10 H -0.039224140 0.619540370 0.696189900 H11 H 0.432121830 0.824452230 0.683201350 H12 H 0.419440490 0.585919040 0.544648100 H13 H 0.514496810 0.657657020 0.560144760 H14 H -0.026187620 0.422561470 0.575071940 H15 H 0.193007250 0.693859640 1.024941710 H16 H 0.165539810 0.814214440 0.971734660 H17 H 0.233834250 0.543434800 0.878668210 H18 H 0.085543150 1.186031150 0.646653100 H19 H 0.098711220 1.120296740 0.736475760 H20 H 0.140171090 0.972496690 0.548892350 N1 N -0.003454080 0.468910210 0.596171150 N2 N 0.474596090 0.676759660 0.582982080 N3 N 0.100358420 1.124780450 0.646609060 N4 N 0.195380430 0.689627670 0.981075170 O1 O 0.538269350 0.775294030 0.623456260 O2 O -0.100492090 0.497592810 0.641063920 O3 O 0.101067630 1.134289220 0.547723500 O4 O 0.228027790 0.552850580 0.994628510 #END data_SH1_01720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.9818 _cell_length_b 20.2958 _cell_length_c 25.1121 _cell_angle_alpha 90.0 _cell_angle_beta 134.3307 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225393060 0.625275930 0.269684680 C2 C 0.234038900 0.563908670 0.239747060 C3 C 0.151021670 0.538978710 0.174743420 C4 C 0.144030960 0.484272740 0.139084760 C5 C 0.219079880 0.452012920 0.166413920 C6 C 0.302849570 0.476823670 0.231805910 C7 C 0.306759950 0.534613800 0.267346590 C8 C 0.128580540 0.632722130 0.214838430 C9 C 0.086445910 0.581117880 0.159487940 C10 C -0.000330900 0.578479140 0.104979520 C11 C -0.048925320 0.626911980 0.103095220 C12 C -0.006956200 0.678994380 0.158619680 C13 C 0.084592780 0.679584450 0.214873890 C14 C 0.269588570 0.618217400 0.350863810 C15 C 0.332154670 0.669655680 0.396006320 C16 C 0.379132760 0.672580670 0.470438240 C17 C 0.366005490 0.624619870 0.503189830 C18 C 0.303142760 0.572709360 0.458101410 C19 C 0.255317360 0.571795470 0.379969400 C20 C 0.269379260 0.686250780 0.273287700 C21 C 0.332028850 0.711313550 0.348504420 C22 C 0.378855250 0.765709390 0.364246390 C23 C 0.365503450 0.797504950 0.306050240 C24 C 0.302559460 0.772560960 0.230214430 C25 C 0.254884660 0.715120320 0.216543860 C26 C 0.290139930 0.803720490 0.174266640 C27 C 0.336970100 0.860923290 0.186798650 C28 C 0.411093910 0.852691500 0.318820930 C29 C 0.290927520 0.526507730 0.490374030 C30 C 0.337910080 0.526615600 0.568015320 C31 C 0.411730290 0.625232700 0.578200280 C32 C 0.375126870 0.445205220 0.257817580 C33 C 0.372504690 0.387644520 0.223198690 C34 C 0.215750550 0.396485100 0.132528060 C35 C -0.054619160 0.725659850 0.156284360 C36 C -0.145760460 0.725874000 0.100742560 C37 C -0.136875050 0.626611320 0.049212820 H1 H 0.082426220 0.464564200 0.090154470 H2 H 0.368689110 0.553820670 0.316181730 H3 H -0.033511450 0.540225940 0.062758950 H4 H 0.116988470 0.718056480 0.256742760 H5 H 0.426523010 0.710716710 0.505562050 H6 H 0.208164200 0.533439980 0.345475580 H7 H 0.426300180 0.785509040 0.420277970 H8 H 0.207662630 0.695826230 0.160323840 H9 H 0.459795150 0.662095570 0.615898190 H10 H 0.244298220 0.487673350 0.457311960 H11 H 0.243454330 0.785554660 0.117636090 H12 H 0.459214170 0.874589250 0.373577170 H13 H 0.430905770 0.921995270 0.272874220 H14 H 0.431835040 0.580313860 0.662515490 H15 H -0.245373790 0.672195350 0.009114260 H16 H -0.173348100 0.589649290 0.005730350 H17 H -0.024010800 0.764628550 0.197344230 H18 H 0.284350980 0.326487650 0.134275250 H19 H 0.156089410 0.374655990 0.083566880 H20 H 0.437779890 0.463268000 0.306440100 N1 N 0.398050050 0.579492820 0.607520190 N2 N 0.397216040 0.881599220 0.263014550 N3 N 0.287387400 0.367135280 0.159447380 N4 N -0.180972220 0.672798960 0.048780060 O1 O 0.331513700 0.892329810 0.142090340 O2 O 0.332649290 0.488649160 0.602413250 O3 O 0.431640180 0.355826180 0.241064100 O4 O -0.194169860 0.764240690 0.093195550 #END data_SH1_01721 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.8354 _cell_length_b 13.2317 _cell_length_c 28.9161 _cell_angle_alpha 90.0 _cell_angle_beta 31.7393 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799133350 0.750025880 0.244208980 C2 C 0.838000790 0.794555120 0.268453140 C3 C 0.811691650 0.901732130 0.284934200 C4 C 0.839196590 0.956559250 0.307665430 C5 C 0.893947600 0.907376970 0.314988490 C6 C 0.920686110 0.799529650 0.298502390 C7 C 0.889930520 0.745190130 0.274766000 C8 C 0.747828700 0.843216610 0.248604180 C9 C 0.756468410 0.931528170 0.272785820 C10 C 0.715737770 1.023167900 0.280509900 C11 C 0.664734950 1.031030470 0.264582410 C12 C 0.655745630 0.942472880 0.240218390 C13 C 0.699965750 0.847702060 0.232948930 C14 C 0.910093470 0.697881930 0.154167250 C15 C 0.878336260 0.593639400 0.163208760 C16 C 0.964207580 0.533050800 0.090690850 C17 C 1.085131650 0.573329590 0.006194070 C18 C 1.117754230 0.678177520 -0.003411180 C19 C 1.023970290 0.738839700 0.075021350 C20 C 0.700608450 0.664440310 0.305624680 C21 C 0.750063130 0.573160700 0.255951830 C22 C 0.677445940 0.487265630 0.298024450 C23 C 0.552773250 0.488322690 0.391107700 C24 C 0.502363500 0.579913410 0.441534920 C25 C 0.582652210 0.668380730 0.394097100 C26 C 0.381503380 0.580115600 0.531663020 C27 C 0.300224420 0.492831730 0.580009550 C28 C 0.475189340 0.403597970 0.437058550 C29 C 1.235126530 0.716434780 -0.085547800 C30 C 1.329669700 0.657235300 -0.164336450 C31 C 1.175618680 0.515458020 -0.069394510 C32 C 0.973736720 0.752640960 0.305766810 C33 C 1.004994480 0.805453660 0.329306090 C34 C 0.923710570 0.959148140 0.337759580 C35 C 0.606186020 0.950916500 0.224945400 C36 C 0.561712820 1.044566970 0.231854270 C37 C 0.622113840 1.121841990 0.271446650 H1 H 0.820357090 1.037144520 0.320385000 H2 H 0.909203310 0.664708820 0.262233430 H3 H 0.721192920 1.090636330 0.298586620 H4 H 0.694008100 0.780850700 0.214840450 H5 H 0.942680990 0.454503360 0.095715260 H6 H 1.046633050 0.817199900 0.069128460 H7 H 0.712379740 0.417733100 0.262227380 H8 H 0.546639260 0.737378590 0.430616700 H9 H 1.159384710 0.436689400 -0.068351440 H10 H 1.260349670 0.794368140 -0.093417870 H11 H 0.343080700 0.647883060 0.569813350 H12 H 0.505022790 0.332178330 0.404803030 H13 H 0.302132430 0.344337120 0.557763060 H14 H 1.354320540 0.512391490 -0.203052780 H15 H 0.543579400 1.193859430 0.261262320 H16 H 0.625249260 1.191574350 0.289239720 H17 H 0.599074520 0.885473450 0.206776260 H18 H 0.996657780 0.949459190 0.360873560 H19 H 0.907013180 1.039578870 0.351192160 H20 H 0.994010660 0.672410090 0.293640190 N1 N 1.288608240 0.555331610 -0.148035620 N2 N 0.358302500 0.406751860 0.524639840 N3 N 0.975163570 0.910944310 0.344157200 N4 N 0.574557840 1.127030620 0.256095480 O1 O 0.192658660 0.484146880 0.658981790 O2 O 1.435724930 0.682665920 -0.239823280 O3 O 1.051755160 0.772270650 0.337668310 O4 O 0.516487080 1.061003120 0.219996450 #END data_SH1_01722 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 49.1274 _cell_length_b 13.2579 _cell_length_c 21.639 _cell_angle_alpha 90.0 _cell_angle_beta 34.7915 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116534450 0.550174370 0.692532700 C2 C 0.118071270 0.455345710 0.730213560 C3 C 0.070738550 0.413729310 0.825424880 C4 C 0.063962110 0.328677740 0.872590860 C5 C 0.103844320 0.281368680 0.827300020 C6 C 0.151587950 0.322822300 0.731481100 C7 C 0.156821280 0.412533020 0.684860970 C8 C 0.063273130 0.558260890 0.776392170 C9 C 0.037184230 0.476743590 0.853697550 C10 C -0.011049710 0.469548450 0.935792470 C11 C -0.035412910 0.542890910 0.944624200 C12 C -0.009390430 0.625144720 0.867116220 C13 C 0.041379170 0.629347200 0.782142840 C14 C 0.136370600 0.644203950 0.687862120 C15 C 0.175435940 0.686091430 0.579832620 C16 C 0.198386480 0.770532060 0.557645320 C17 C 0.183543990 0.816945490 0.641675220 C18 C 0.144251970 0.775214030 0.750598550 C19 C 0.121257480 0.686161920 0.769771700 C20 C 0.148431500 0.542865570 0.575648250 C21 C 0.182822480 0.624036370 0.511118970 C22 C 0.214901680 0.631803080 0.404027880 C23 C 0.214211150 0.559386720 0.356479770 C24 C 0.179700640 0.477488640 0.420923390 C25 C 0.146670720 0.472670340 0.533363680 C26 C 0.179342710 0.407748310 0.374071750 C27 C 0.211927640 0.411304430 0.262330490 C28 C 0.245843720 0.563594570 0.248525380 C29 C 0.130158720 0.820755990 0.831392340 C30 C 0.152607540 0.909392120 0.813855300 C31 C 0.205480840 0.902498150 0.623782230 C32 C 0.189967570 0.276420930 0.688276110 C33 C 0.185460110 0.187118050 0.733537750 C34 C 0.099052900 0.195189010 0.871701030 C35 C -0.033330730 0.695770590 0.876400010 C36 C -0.083831870 0.692832870 0.960399520 C37 C -0.084172930 0.539279480 1.026062710 H1 H 0.028773690 0.295922790 0.944144310 H2 H 0.192163300 0.444512260 0.613378390 H3 H -0.031467860 0.409049250 0.994894590 H4 H 0.061373800 0.690161190 0.723603730 H5 H 0.227829140 0.803473320 0.477178380 H6 H 0.091889630 0.653973920 0.850507100 H7 H 0.241092690 0.692057860 0.353806760 H8 H 0.120675280 0.412116040 0.582676800 H9 H 0.235017090 0.938625150 0.545173960 H10 H 0.100953810 0.790305960 0.912735790 H11 H 0.153806330 0.346502510 0.421315080 H12 H 0.272733000 0.621992460 0.194585720 H13 H 0.267694740 0.498092410 0.126781910 H14 H 0.207046210 1.007228040 0.690519370 H15 H -0.141888060 0.606069230 1.092333150 H16 H -0.106347970 0.480678110 1.087248530 H17 H -0.014300170 0.757286140 0.819140450 H18 H 0.133358650 0.089167570 0.860453060 H19 H 0.064829260 0.159214500 0.943037230 H20 H 0.225649950 0.306655770 0.616977440 N1 N 0.190771010 0.944579570 0.704353210 N2 N 0.244387150 0.494437300 0.205928730 N3 N 0.137198140 0.152276180 0.827397630 N4 N -0.106162250 0.609290670 1.032408900 O1 O 0.214938470 0.354348490 0.212495690 O2 O 0.143309100 0.955793310 0.878467500 O3 O 0.216546040 0.139926160 0.702613770 O4 O -0.108626520 0.750578260 0.976551400 #END data_SH1_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 17.3882 _cell_length_b 14.3846 _cell_length_c 35.1684 _cell_angle_alpha 90.0 _cell_angle_beta 134.5697 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412757810 0.577220720 0.113017860 C2 C 0.290732440 0.593732130 0.073666910 C3 C 0.246525500 0.616345570 0.021452180 C4 C 0.138664290 0.633772630 -0.019778100 C5 C 0.070162820 0.629506550 -0.010938240 C6 C 0.114083180 0.606786640 0.041506400 C7 C 0.228231370 0.589007830 0.083602490 C8 C 0.433504190 0.592822660 0.077698940 C9 C 0.333947860 0.615782660 0.023920110 C10 C 0.334102180 0.632510580 -0.014260670 C11 C 0.432993190 0.627153480 -0.000694650 C12 C 0.533507290 0.604083700 0.053350070 C13 C 0.529011640 0.587091580 0.092098730 C14 C 0.479244160 0.641650680 0.161756410 C15 C 0.544934270 0.587650040 0.210329280 C16 C 0.610761510 0.631470850 0.258661430 C17 C 0.614186170 0.730664420 0.260829860 C18 C 0.548302760 0.785471470 0.212107880 C19 C 0.480314040 0.735965610 0.162209800 C20 C 0.447528410 0.480666150 0.138947250 C21 C 0.525510800 0.489073520 0.196362470 C22 C 0.567337920 0.411095460 0.227438920 C23 C 0.533556180 0.321540410 0.202866320 C24 C 0.455102250 0.312538080 0.145104500 C25 C 0.413495390 0.396817810 0.114160230 C26 C 0.422923610 0.225472600 0.121711470 C27 C 0.463417320 0.140829860 0.151841840 C28 C 0.573210590 0.240325220 0.232366120 C29 C 0.552231390 0.881503400 0.214654520 C30 C 0.619371730 0.931990640 0.263929200 C31 C 0.679329100 0.778629280 0.308631390 C32 C 0.047033290 0.602849340 0.049639170 C33 C -0.066735650 0.620327800 0.008245170 C34 C -0.039540240 0.646513290 -0.051205900 C35 C 0.628833680 0.599069940 0.066065140 C36 C 0.634898940 0.615752250 0.028051480 C37 C 0.437849690 0.643408020 -0.037729040 H1 H 0.103467700 0.650910830 -0.059371120 H2 H 0.262406990 0.571951470 0.122976790 H3 H 0.260421800 0.649886560 -0.054941860 H4 H 0.603176780 0.569797750 0.132605740 H5 H 0.660890420 0.592511600 0.295722980 H6 H 0.430609080 0.775685490 0.125462990 H7 H 0.626015620 0.415525760 0.270647560 H8 H 0.354926590 0.391453690 0.071027640 H9 H 0.731028160 0.743421860 0.346831090 H10 H 0.503526810 0.922946150 0.178629230 H11 H 0.364575750 0.218000450 0.078756610 H12 H 0.631868930 0.240513390 0.275580020 H13 H 0.569445310 0.097881330 0.230108010 H14 H 0.728892130 0.906541150 0.344675890 H15 H 0.534819090 0.649906290 -0.051237190 H16 H 0.366940710 0.661017800 -0.078879920 H17 H 0.704089260 0.581955070 0.106170070 H18 H -0.182333080 0.654579060 -0.071482960 H19 H -0.079056670 0.663918660 -0.091470520 H20 H 0.078901820 0.585999680 0.088516580 N1 N 0.680944100 0.871983410 0.309484860 N2 N 0.539984780 0.157004370 0.208189550 N3 N -0.102063720 0.642020740 -0.041754630 N4 N 0.532007920 0.637878800 -0.023856070 O1 O 0.441075130 0.060694730 0.135671760 O2 O 0.629390200 1.016029470 0.271018100 O3 O -0.133375200 0.618857780 0.010731980 O4 O 0.713851920 0.613331520 0.034647030 #END data_SH1_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.0639 _cell_length_b 30.5151 _cell_length_c 13.2811 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590668570 0.893118110 0.702481160 C2 C 0.633000650 0.881930420 0.795137810 C3 C 0.612504590 0.840366790 0.837047760 C4 C 0.643833680 0.824107750 0.920371930 C5 C 0.696787050 0.848394600 0.965602000 C6 C 0.717688680 0.890249960 0.923835710 C7 C 0.683086630 0.905936230 0.835985260 C8 C 0.543814660 0.853507320 0.695962860 C9 C 0.557896060 0.822960920 0.776315910 C10 C 0.521754960 0.785195680 0.784599510 C11 C 0.470152960 0.776153560 0.713532840 C12 C 0.455698270 0.806745450 0.632462720 C13 C 0.495198150 0.846058620 0.627051290 C14 C 0.553736260 0.936926510 0.712018280 C15 C 0.572172020 0.965851150 0.630516890 C16 C 0.544932760 1.006794120 0.624527460 C17 C 0.498272910 1.020749730 0.699108510 C18 C 0.479477770 0.991814960 0.781349630 C19 C 0.509598070 0.949015640 0.784255130 C20 C 0.632140800 0.900109760 0.606812010 C21 C 0.620183730 0.943307640 0.566097340 C22 C 0.652268260 0.956398020 0.480513360 C23 C 0.697549840 0.927194040 0.431758480 C24 C 0.709832210 0.883667140 0.472298710 C25 C 0.674777550 0.871456910 0.562618210 C26 C 0.753792040 0.855641740 0.424498080 C27 C 0.789134380 0.867210710 0.334572540 C28 C 0.731378480 0.938727280 0.344989790 C29 C 0.434238750 1.005652800 0.853181830 C30 C 0.403751430 1.048118330 0.851548960 C31 C 0.469160860 1.061816060 0.696734380 C32 C 0.769024350 0.913509830 0.968229820 C33 C 0.804039770 0.898431910 1.055668740 C34 C 0.730218700 0.833506480 1.049992270 C35 C 0.405618550 0.797670530 0.564030800 C36 C 0.365788850 0.758727730 0.568202290 C37 C 0.432031020 0.738453940 0.718327860 H1 H 0.629382990 0.792971690 0.953305530 H2 H 0.697999520 0.937086940 0.803796510 H3 H 0.531346550 0.761718640 0.844259640 H4 H 0.485125040 0.869253880 0.567097980 H5 H 0.557953530 1.029144510 0.564071330 H6 H 0.496182380 0.926992720 0.845042980 H7 H 0.644156140 0.988670760 0.448412620 H8 H 0.683308840 0.839121310 0.593930500 H9 H 0.480264650 1.085468050 0.638226380 H10 H 0.419908890 0.984371460 0.914694340 H11 H 0.763290180 0.823176160 0.454048450 H12 H 0.725251960 0.970476470 0.309623080 H13 H 0.798269230 0.919317130 0.237192960 H14 H 0.404335420 1.104217700 0.765574330 H15 H 0.356121420 0.703094040 0.654537760 H16 H 0.439368840 0.713885090 0.776192080 H17 H 0.394457390 0.820220450 0.503412260 H18 H 0.804065660 0.845886000 1.152781960 H19 H 0.717948220 0.802687110 1.086046510 H20 H 0.784969540 0.944693570 0.937740740 N1 N 0.425411440 1.074077640 0.767898130 N2 N 0.773698960 0.910593810 0.300717030 N3 N 0.779852980 0.857041250 1.090976810 N4 N 0.383805660 0.730788260 0.650444800 O1 O 0.828847020 0.845352220 0.286172570 O2 O 0.363493880 1.063800060 0.910427880 O3 O 0.849782730 0.916018240 1.101014270 O4 O 0.320592360 0.747323380 0.512395090 #END data_SH1_01725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.5283 _cell_length_b 19.6228 _cell_length_c 15.0332 _cell_angle_alpha 90.0 _cell_angle_beta 88.632 _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 0.232748370 0.001620450 0.233500950 C2 C 0.138337560 -0.014141810 0.194873890 C3 C 0.149216290 -0.050411170 0.111644590 C4 C 0.073420810 -0.069530060 0.065737170 C5 C -0.016313490 -0.053468600 0.100457880 C6 C -0.027796630 -0.016978930 0.184187000 C7 C 0.054243040 0.002011510 0.229972290 C8 C 0.298691790 -0.029518180 0.163442910 C9 C 0.247406180 -0.059830710 0.092401110 C10 C 0.292929950 -0.090589700 0.022719990 C11 C 0.391204940 -0.092570730 0.020603760 C12 C 0.443282580 -0.062168560 0.091869740 C13 C 0.392062440 -0.030380430 0.163759050 C14 C 0.248977820 0.077924030 0.248691320 C15 C 0.268355910 0.090722390 0.341020780 C16 C 0.284984890 0.155651870 0.369193310 C17 C 0.283098530 0.210583540 0.306968280 C18 C 0.263649680 0.198087950 0.213935680 C19 C 0.246588110 0.128773860 0.187637700 C20 C 0.244963520 -0.027787360 0.327005900 C21 C 0.265894520 0.025991990 0.388976370 C22 C 0.279479550 0.010943620 0.476404100 C23 C 0.272860190 -0.058062810 0.506008610 C24 C 0.251819710 -0.112458220 0.444018910 C25 C 0.238124660 -0.093926240 0.352628780 C26 C 0.245555790 -0.179118840 0.473386410 C27 C 0.258953180 -0.198542740 0.564059050 C28 C 0.285932510 -0.076194160 0.593702140 C29 C 0.261995110 0.251651930 0.154217950 C30 C 0.278792440 0.320956890 0.179144440 C31 C 0.299438200 0.277272580 0.331807050 C32 C -0.115012430 -0.001670580 0.217216960 C33 C -0.197447400 -0.020142580 0.172605970 C34 C -0.095383100 -0.071565560 0.056798480 C35 C 0.538445280 -0.064374040 0.089175050 C36 C 0.590607980 -0.095773710 0.018198110 C37 C 0.440806130 -0.123019770 -0.048264190 H1 H 0.079731580 -0.096812970 0.003081160 H2 H 0.047011310 0.029247320 0.292511880 H3 H 0.256019480 -0.113733300 -0.031461180 H4 H 0.429740370 -0.007438690 0.217488940 H5 H 0.299705020 0.166618130 0.438177510 H6 H 0.231955280 0.118485630 0.118528510 H7 H 0.295282990 0.050401190 0.524279420 H8 H 0.222386320 -0.133819520 0.305449880 H9 H 0.314484170 0.291222140 0.399676770 H10 H 0.247596020 0.242903100 0.084828170 H11 H 0.229928330 -0.219986050 0.427795580 H12 H 0.301845880 -0.039000880 0.644355310 H13 H 0.288946120 -0.154341310 0.684066490 H14 H 0.309272290 0.376644350 0.290628840 H15 H 0.569012790 -0.146544180 -0.099243620 H16 H 0.407658810 -0.146896910 -0.104062380 H17 H 0.577862190 -0.041900280 0.141877770 H18 H -0.236469660 -0.069243970 0.058579580 H19 H -0.093271350 -0.098826350 -0.005908290 H20 H -0.124322720 0.025467640 0.279475140 N1 N 0.297229630 0.327950890 0.271849140 N2 N 0.279276520 -0.141523620 0.619704280 N3 N -0.178929000 -0.055788700 0.091006770 N4 N 0.533242530 -0.124141330 -0.048528850 O1 O 0.255160700 -0.255295490 0.597388380 O2 O 0.279115430 0.372005540 0.132600000 O3 O -0.277482900 -0.009437910 0.195232260 O4 O 0.674099180 -0.100764740 0.008783060 #END data_SH1_01726 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 25.0359 _cell_length_b 8.768 _cell_length_c 29.8767 _cell_angle_alpha 90.0 _cell_angle_beta 56.14 _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 0.412491830 0.853600350 0.289788370 C2 C 0.374816330 0.978269520 0.332063260 C3 C 0.309330540 0.929632170 0.370283620 C4 C 0.267221610 1.023903460 0.411540080 C5 C 0.288304590 1.170333720 0.416604240 C6 C 0.354143440 1.220057770 0.378289540 C7 C 0.396610550 1.116486280 0.335558110 C8 C 0.361528210 0.728594830 0.307949630 C9 C 0.301194780 0.776744170 0.355520270 C10 C 0.249035170 0.682111610 0.378536380 C11 C 0.254545460 0.535792110 0.355334730 C12 C 0.315115590 0.486558680 0.307457980 C13 C 0.368618550 0.590496340 0.284756170 C14 C 0.441245670 0.907781030 0.231843670 C15 C 0.510196120 0.887157870 0.199708870 C16 C 0.545553070 0.928231000 0.146597490 C17 C 0.513997490 0.991443310 0.123147970 C18 C 0.444616350 1.012524600 0.155241800 C19 C 0.409568780 0.967443130 0.210999340 C20 C 0.472381410 0.799783590 0.287304080 C21 C 0.529262040 0.821032450 0.233669640 C22 C 0.588178200 0.780408000 0.222518570 C23 C 0.593133160 0.717040350 0.264096220 C24 C 0.536094400 0.695316350 0.318172060 C25 C 0.475166440 0.739936380 0.327836880 C26 C 0.541429530 0.633866290 0.358147350 C27 C 0.601635160 0.588803070 0.349296630 C28 C 0.651514240 0.673965310 0.255071880 C29 C 0.414531270 1.073835590 0.132135110 C30 C 0.448596470 1.119375910 0.076728550 C31 C 0.547387630 1.034955800 0.069615130 C32 C 0.374066230 1.362107470 0.383557730 C33 C 0.332506270 1.466727410 0.425806830 C34 C 0.247748440 1.270341350 0.457556820 C35 C 0.319935830 0.344613640 0.285312880 C36 C 0.267229000 0.239639630 0.307332220 C37 C 0.203332180 0.435441760 0.376944870 H1 H 0.217785720 0.990071100 0.440775750 H2 H 0.445884850 1.151629860 0.306611150 H3 H 0.203181930 0.715570040 0.414274360 H4 H 0.414169150 0.555727840 0.249049040 H5 H 0.597398620 0.913919120 0.121592810 H6 H 0.357792390 0.982335280 0.235556230 H7 H 0.631631070 0.795201610 0.182566170 H8 H 0.432109680 0.724555890 0.367921460 H9 H 0.599137780 1.023315480 0.042769380 H10 H 0.362916820 1.089992730 0.155665700 H11 H 0.499277620 0.617223000 0.398529800 H12 H 0.696419360 0.686093590 0.216034770 H13 H 0.697720400 0.583445570 0.287974930 H14 H 0.541292840 1.125679070 0.009370750 H15 H 0.172121250 0.225715050 0.370371240 H16 H 0.156468790 0.462706770 0.412542970 H17 H 0.364795050 0.306866080 0.249683600 H18 H 0.238841840 1.479935120 0.491467920 H19 H 0.197964440 1.242704410 0.487854000 H20 H 0.422964710 1.400220530 0.355260330 N1 N 0.516453720 1.094110440 0.048616920 N2 N 0.654757820 0.614664350 0.294943100 N3 N 0.268877530 1.407414670 0.461343060 N4 N 0.209887790 0.298481680 0.354278690 O1 O 0.612124480 0.533737260 0.381252490 O2 O 0.427328530 1.174411310 0.052124150 O3 O 0.344667940 1.594073090 0.434421550 O4 O 0.265844330 0.112354690 0.291363970 #END data_SH1_01727 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.7642 _cell_length_b 14.4178 _cell_length_c 22.9444 _cell_angle_alpha 90.0 _cell_angle_beta 54.2485 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273757070 0.941497180 0.073602970 C2 C 0.303557180 0.925959670 -0.007867360 C3 C 0.274931370 0.902334210 -0.031129540 C4 C 0.294576990 0.885536220 -0.102081240 C5 C 0.343428430 0.891461200 -0.152911310 C6 C 0.372458940 0.915207010 -0.129893540 C7 C 0.350071460 0.932264770 -0.054552910 C8 C 0.225062320 0.924219170 0.094374100 C9 C 0.226866120 0.901274440 0.031475440 C10 C 0.187124490 0.883170660 0.037875850 C11 C 0.143943290 0.887079590 0.106918990 C12 C 0.141860970 0.910124940 0.170464210 C13 C 0.184706610 0.928598360 0.160841050 C14 C 0.286592190 0.877727070 0.112891400 C15 C 0.298714450 0.932107200 0.152472390 C16 C 0.311333490 0.888893670 0.191499870 C17 C 0.312448750 0.789956050 0.192902040 C18 C 0.300289870 0.734769780 0.153201030 C19 C 0.287242550 0.783638780 0.112918580 C20 C 0.279827230 1.038094380 0.094998260 C21 C 0.294573690 1.030305820 0.141513760 C22 C 0.302078460 1.108424320 0.167000120 C23 C 0.295276090 1.197512130 0.147407890 C24 C 0.280436470 1.205890600 0.100614870 C25 C 0.272995170 1.121486440 0.075220470 C26 C 0.273956060 1.292507210 0.081962580 C27 C 0.281190720 1.377265160 0.106693780 C28 C 0.302368620 1.278844030 0.171615660 C29 C 0.301480680 0.638990170 0.154925390 C30 C 0.314377930 0.589135720 0.194693990 C31 C 0.324946130 0.742602370 0.231495970 C32 C 0.419735470 0.920749380 -0.179560950 C33 C 0.442632490 0.904009790 -0.254743910 C34 C 0.365140540 0.875154240 -0.225349230 C35 C 0.099860320 0.913729710 0.237078280 C36 C 0.056869020 0.895561820 0.247711670 C37 C 0.102669130 0.869398390 0.116519770 H1 H 0.273841250 0.867663440 -0.120928090 H2 H 0.371171280 0.950067810 -0.036405850 H3 H 0.187545380 0.865774320 -0.008529670 H4 H 0.183824150 0.945896790 0.207624630 H5 H 0.320597960 0.928147820 0.221689500 H6 H 0.278067000 0.743629200 0.082976330 H7 H 0.313165330 1.104455260 0.202012930 H8 H 0.261916610 1.126387730 0.040280010 H9 H 0.334519160 0.778125270 0.262599800 H10 H 0.292492350 0.597269080 0.125570930 H11 H 0.262916950 1.299513610 0.047166490 H12 H 0.313436310 1.279107270 0.206643670 H13 H 0.300991500 1.420929460 0.170289300 H14 H 0.334889240 0.615367230 0.260266660 H15 H 0.032483220 0.860516110 0.188637530 H16 H 0.100997320 0.851697120 0.072189080 H17 H 0.097928730 0.930813370 0.284714090 H18 H 0.426776850 0.869154820 -0.324930260 H19 H 0.346208990 0.857074680 -0.247199050 H20 H 0.441655350 0.938373040 -0.162994950 N1 N 0.325689630 0.649476670 0.231855750 N2 N 0.295709760 1.361716670 0.152313530 N3 N 0.411164990 0.881210640 -0.271971280 N4 N 0.062547480 0.873583100 0.182101160 O1 O 0.276599990 1.457043140 0.093870460 O2 O 0.316674440 0.505368770 0.200130600 O3 O 0.483807760 0.906873830 -0.303185490 O4 O 0.017995300 0.896674080 0.303532230 #END data_SH1_01728 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 17.6183 _cell_length_b 17.5078 _cell_length_c 12.5465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601208490 0.530583060 0.111629380 C2 C 0.657936260 0.466523400 0.136263960 C3 C 0.734815240 0.494292190 0.126000920 C4 C 0.794526660 0.446324650 0.144509150 C5 C 0.780477180 0.368822510 0.173954710 C6 C 0.703252330 0.340471280 0.184442880 C7 C 0.642339990 0.393301380 0.164088970 C8 C 0.653902740 0.597889300 0.086203180 C9 C 0.732345590 0.574733140 0.095354010 C10 C 0.789004560 0.626155610 0.076000070 C11 C 0.770222770 0.702680060 0.046778440 C12 C 0.691398590 0.726396520 0.037411500 C13 C 0.633839790 0.670050050 0.058625230 C14 C 0.546682390 0.511013360 0.020336200 C15 C 0.468951160 0.515624970 0.056467090 C16 C 0.410908000 0.500305480 -0.012478590 C17 C 0.427542290 0.479786260 -0.120122110 C18 C 0.505638950 0.475034850 -0.157054680 C19 C 0.564718610 0.491712990 -0.081285820 C20 C 0.546312790 0.546890180 0.203734150 C21 C 0.468724750 0.537590860 0.168769130 C22 C 0.410399910 0.549409070 0.238581660 C23 C 0.426597940 0.570931450 0.345973210 C24 C 0.504546700 0.580399690 0.381733830 C25 C 0.563936120 0.567288490 0.305081640 C26 C 0.519609030 0.601248610 0.485919370 C27 C 0.461271130 0.614535100 0.563331740 C28 C 0.369808650 0.583602200 0.419984560 C29 C 0.521125670 0.455116210 -0.261471350 C30 C 0.463100610 0.438313680 -0.338011560 C31 C 0.371051730 0.463706870 -0.193290070 C32 C 0.690273970 0.265307260 0.212990290 C33 C 0.750150640 0.211896600 0.233555320 C34 C 0.838737430 0.317795060 0.193608220 C35 C 0.673829260 0.800650360 0.009069200 C36 C 0.730319390 0.857512960 -0.012348760 C37 C 0.825244890 0.757067690 0.026287400 H1 H 0.852799220 0.465775380 0.137337250 H2 H 0.584376460 0.373167880 0.171531330 H3 H 0.848364800 0.610200430 0.082329790 H4 H 0.574745200 0.686702910 0.052027420 H5 H 0.352042260 0.503362540 0.012678380 H6 H 0.623300310 0.488452480 -0.107400300 H7 H 0.351634600 0.542797770 0.214307840 H8 H 0.622411790 0.574090000 0.330321640 H9 H 0.311357420 0.465854930 -0.172683900 H10 H 0.579052480 0.451421000 -0.289768720 H11 H 0.577422140 0.608446930 0.513349520 H12 H 0.310196620 0.577849800 0.400272110 H13 H 0.344740090 0.612946340 0.574179640 H14 H 0.346608710 0.432866520 -0.347115080 H15 H 0.846613640 0.868109060 -0.015923180 H16 H 0.885342240 0.744396050 0.031356180 H17 H 0.615345490 0.818888680 0.001874280 H18 H 0.866884670 0.208216890 0.235423620 H19 H 0.897947440 0.334009410 0.187674420 H20 H 0.633016840 0.243630170 0.221020320 N1 N 0.388345680 0.444555990 -0.294061960 N2 N 0.386693420 0.603789210 0.520497830 N3 N 0.823863430 0.245197850 0.221175480 N4 N 0.805941170 0.828647680 -0.001042140 O1 O 0.467734720 0.633014020 0.656804460 O2 O 0.469944230 0.420223830 -0.431576290 O3 O 0.745554270 0.144709710 0.259108720 O4 O 0.721609330 0.924296480 -0.037820330 #END data_SH1_01729 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 26.3251 _cell_length_b 13.1145 _cell_length_c 20.3636 _cell_angle_alpha 90.0 _cell_angle_beta 140.6751 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250011000 0.429731320 0.432006150 C2 C 0.230700520 0.524282950 0.371290450 C3 C 0.151852670 0.562441320 0.308492810 C4 C 0.122576370 0.646677470 0.247887460 C5 C 0.170275420 0.696566370 0.247033420 C6 C 0.249690060 0.658598800 0.310038930 C7 C 0.277767430 0.569615370 0.372533740 C8 C 0.173773530 0.417975840 0.397170580 C9 C 0.116996390 0.497350220 0.324345130 C10 C 0.044655310 0.501164070 0.283330020 C11 C 0.025620820 0.426425390 0.312842790 C12 C 0.082467730 0.346312820 0.386097660 C13 C 0.157841450 0.345655480 0.427057440 C14 C 0.269341090 0.335205890 0.409915660 C15 C 0.348202800 0.297077430 0.504814260 C16 C 0.377494670 0.212867460 0.502758300 C17 C 0.329789790 0.162966130 0.406506160 C18 C 0.250360670 0.200903850 0.310683500 C19 C 0.222273760 0.289871500 0.317023220 C20 C 0.326241120 0.441482800 0.549654340 C21 C 0.383046020 0.362156600 0.590380760 C22 C 0.455392100 0.358357200 0.694049580 C23 C 0.474413010 0.433076590 0.761633970 C24 C 0.417538730 0.513138440 0.721200230 C25 C 0.342151480 0.513767380 0.611413460 C26 C 0.436563200 0.585136600 0.787328330 C27 C 0.511271080 0.585752640 0.896777910 C28 C 0.546722360 0.432893990 0.867155050 C29 C 0.204649250 0.152001730 0.217882230 C30 C 0.231581640 0.063391620 0.210038330 C31 C 0.356421050 0.077474780 0.399900930 C32 C 0.295389110 0.707478980 0.308633750 C33 C 0.268466690 0.796106530 0.246945910 C34 C 0.143647860 0.782063690 0.187172470 C35 C 0.063438410 0.274309340 0.414165820 C36 C -0.011255210 0.273725630 0.374230180 C37 C -0.046676820 0.426633430 0.273768900 H1 H 0.063545350 0.676854230 0.200015740 H2 H 0.336850080 0.540222040 0.420024080 H3 H 0.000970250 0.559999550 0.228488790 H4 H 0.200976150 0.286476980 0.481781710 H5 H 0.436537510 0.182713750 0.572947060 H6 H 0.163185220 0.319256540 0.246349930 H7 H 0.499097670 0.299558840 0.726574810 H8 H 0.298993000 0.572901420 0.579878370 H9 H 0.414779330 0.044042730 0.467352310 H10 H 0.145453600 0.179613470 0.146123280 H11 H 0.394661010 0.645044910 0.758028330 H12 H 0.592574940 0.376105510 0.903879380 H13 H 0.616141500 0.503437100 1.006104550 H14 H 0.330248770 -0.030509770 0.304183140 H15 H -0.116093180 0.356102900 0.273885510 H16 H -0.092509880 0.483456370 0.218829780 H17 H 0.105320820 0.214365230 0.468626170 H18 H 0.169814790 0.890039250 0.143789190 H19 H 0.085299460 0.815514060 0.137928050 H20 H 0.354572990 0.679846580 0.355239020 N1 N 0.310260530 0.032066280 0.308301510 N2 N 0.563026600 0.504145090 0.928910130 N3 N 0.189798270 0.827453280 0.187872300 N4 N -0.062985580 0.355377780 0.302906490 O1 O 0.534481940 0.644987210 0.962220920 O2 O 0.196754260 0.014232120 0.132975420 O3 O 0.303297490 0.845267370 0.239542720 O4 O -0.034469380 0.214490870 0.393239590 #END data_SH1_01730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.5739 _cell_length_b 48.6718 _cell_length_c 14.4705 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449274550 0.665368260 0.335596490 C2 C 0.465646190 0.675560710 0.239569680 C3 C 0.502285080 0.698023410 0.247825660 C4 C 0.521969420 0.710222530 0.170255540 C5 C 0.506132340 0.700653630 0.081273700 C6 C 0.469272470 0.678054510 0.072426940 C7 C 0.449687700 0.665902290 0.156262420 C8 C 0.480474780 0.684409140 0.399559880 C9 C 0.511367890 0.703440460 0.345792750 C10 C 0.542275530 0.722331680 0.389266720 C11 C 0.543833520 0.723131680 0.487867960 C12 C 0.512846340 0.704041850 0.542437460 C13 C 0.480925700 0.684542680 0.493314960 C14 C 0.390070780 0.666688100 0.351899880 C15 C 0.370035810 0.639757800 0.374498850 C16 C 0.317941230 0.636270040 0.391735570 C17 C 0.283553980 0.659345420 0.387287950 C18 C 0.303439950 0.686511850 0.364591260 C19 C 0.358627340 0.689092860 0.347015850 C20 C 0.460909220 0.634811510 0.351334060 C21 C 0.413412280 0.620238410 0.374149090 C22 C 0.414911250 0.592632340 0.390950990 C23 C 0.463575050 0.578331270 0.385813720 C24 C 0.511538350 0.592862440 0.362892320 C25 C 0.507860440 0.621936840 0.345817440 C26 C 0.558461300 0.578814810 0.358087560 C27 C 0.562892020 0.549888240 0.374844600 C28 C 0.467367130 0.550405820 0.402131300 C29 C 0.269801050 0.708722990 0.360473460 C30 C 0.214774910 0.706556010 0.377735630 C31 C 0.230508750 0.657002280 0.404105480 C32 C 0.454187970 0.668947950 -0.014080550 C33 C 0.473251180 0.680782990 -0.098275310 C34 C 0.524800410 0.712239860 0.000488250 C35 C 0.514643740 0.704990000 0.637895450 C36 C 0.546167760 0.724245590 0.687993470 C37 C 0.574409320 0.741813280 0.535461740 H1 H 0.549539000 0.727128400 0.174584330 H2 H 0.422168260 0.649025150 0.151005300 H3 H 0.565851820 0.736851260 0.350472550 H4 H 0.457550750 0.670146740 0.532865210 H5 H 0.301914200 0.616257790 0.408853530 H6 H 0.374157560 0.709195430 0.329976520 H7 H 0.379792020 0.581211940 0.408222790 H8 H 0.543229560 0.633112920 0.328638350 H9 H 0.212359250 0.637558310 0.421491160 H10 H 0.284202890 0.729029780 0.343648430 H11 H 0.594385560 0.589435090 0.341082040 H12 H 0.433641410 0.537969820 0.419626180 H13 H 0.516080050 0.517021270 0.408854400 H14 H 0.160267470 0.677156930 0.411857370 H15 H 0.597624840 0.755856260 0.662549220 H16 H 0.598713010 0.756778290 0.500393920 H17 H 0.491733480 0.690874800 0.679158750 H18 H 0.523098260 0.711432040 -0.141107100 H19 H 0.552366350 0.729149510 0.000599570 H20 H 0.426777240 0.652141990 -0.021433580 N1 N 0.199071210 0.679062410 0.399442820 N2 N 0.513665850 0.537479090 0.396806020 N3 N 0.509224360 0.702823920 -0.082296820 N4 N 0.575122370 0.742099890 0.628260340 O1 O 0.601903600 0.535410340 0.372591950 O2 O 0.181548690 0.724588280 0.376081520 O3 O 0.462789090 0.674497310 -0.177906950 O4 O 0.550837740 0.726978770 0.771517820 #END data_SH1_01731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3442 _cell_length_b 14.767 _cell_length_c 25.2377 _cell_angle_alpha 90.0 _cell_angle_beta 85.8678 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.688504510 0.194790060 0.042861840 C2 C 0.679414550 0.203446710 -0.017105480 C3 C 0.658194690 0.116430480 -0.039483530 C4 C 0.647121860 0.108768060 -0.092602460 C5 C 0.656641970 0.187081630 -0.125737230 C6 C 0.677989030 0.274885070 -0.103493710 C7 C 0.688972540 0.279345950 -0.047303270 C8 C 0.670212730 0.093545170 0.052333800 C9 C 0.652553910 0.049135140 0.003036890 C10 C 0.634508480 -0.041672890 0.002455140 C11 C 0.633216510 -0.092207530 0.050739030 C12 C 0.650927270 -0.047967810 0.100505690 C13 C 0.669588260 0.047818310 0.098985860 C14 C 0.783682510 0.226097960 0.060088850 C15 C 0.771522500 0.297658130 0.099014610 C16 C 0.847736840 0.335564310 0.119788440 C17 C 0.939174060 0.304068550 0.102826460 C18 C 0.951950920 0.232065620 0.063665850 C19 C 0.869406690 0.194394260 0.043000030 C20 C 0.620698210 0.256088250 0.076121710 C21 C 0.671721730 0.316024680 0.108830730 C22 C 0.624625800 0.376627980 0.141732600 C23 C 0.524973130 0.380316410 0.143558290 C24 C 0.473148780 0.320202420 0.110752860 C25 C 0.526048580 0.257583550 0.076775110 C26 C 0.376642620 0.324339700 0.112819170 C27 C 0.322799380 0.386197640 0.146374960 C28 C 0.473755980 0.440314200 0.176107090 C29 C 1.040811480 0.202058130 0.047514260 C30 C 1.123773340 0.238718170 0.067624160 C31 C 1.018737380 0.339966090 0.122528780 C32 C 0.687071580 0.350301050 -0.135937270 C33 C 0.676394690 0.347188560 -0.191932270 C34 C 0.646178360 0.183242610 -0.179736850 C35 C 0.649503360 -0.097537690 0.147044460 C36 C 0.631069910 -0.192892690 0.149339050 C37 C 0.615347320 -0.184228050 0.052461570 H1 H 0.631162780 0.044187920 -0.110385510 H2 H 0.704900630 0.344263710 -0.030018600 H3 H 0.621021870 -0.076629870 -0.034043650 H4 H 0.682957560 0.081955000 0.135716640 H5 H 0.840490190 0.389402760 0.149074210 H6 H 0.877580480 0.140646280 0.013758650 H7 H 0.661307150 0.422381490 0.166697400 H8 H 0.488578500 0.212223570 0.052032500 H9 H 1.015747190 0.393762820 0.151806490 H10 H 1.051089450 0.148500730 0.018392390 H11 H 0.337399440 0.279902330 0.088565650 H12 H 0.506601500 0.487526800 0.201852880 H13 H 0.343098200 0.486486560 0.200970980 H14 H 1.161785830 0.335712210 0.120499190 H15 H 0.601422400 -0.297457380 0.099345030 H16 H 0.601433590 -0.222623650 0.017299150 H17 H 0.662594540 -0.065267240 0.184298830 H18 H 0.647744780 0.254566700 -0.249473150 H19 H 0.630237070 0.120682760 -0.199630150 H20 H 0.702947040 0.415968420 -0.119782630 N1 N 1.103893750 0.309022580 0.105858740 N2 N 0.380047440 0.442317250 0.177015920 N3 N 0.655527190 0.258003700 -0.209957530 N4 N 0.614560120 -0.230070010 0.098452890 O1 O 0.238028660 0.395871910 0.151474170 O2 O 1.205212800 0.217789520 0.056381060 O3 O 0.682770750 0.408855000 -0.224271950 O4 O 0.628038710 -0.243297860 0.187815120 #END data_SH1_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 13.1894 _cell_length_b 8.7445 _cell_length_c 47.3514 _cell_angle_alpha 90.0 _cell_angle_beta 120.101 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243166810 0.747451960 0.883698390 C2 C 0.191143060 0.693228920 0.848294120 C3 C 0.065600300 0.714743170 0.830637460 C4 C 0.001490500 0.673793550 0.798522550 C5 C 0.059218450 0.609792050 0.782584200 C6 C 0.185546800 0.587806890 0.800198630 C7 C 0.249076140 0.632824410 0.833989530 C8 C 0.133929580 0.802216670 0.884371810 C9 C 0.030567250 0.781489350 0.852728350 C10 C -0.076825720 0.823013520 0.847907950 C11 C -0.086170000 0.886832810 0.874267980 C12 C 0.017479490 0.908030880 0.906183910 C13 C 0.128548340 0.862428360 0.909995430 C14 C 0.311071730 0.622163150 0.908867670 C15 C 0.430477630 0.670219180 0.930479660 C16 C 0.506604000 0.575329750 0.954847630 C17 C 0.467469580 0.428850720 0.958796920 C18 C 0.347414300 0.379714290 0.937138700 C19 C 0.270691910 0.483910750 0.911853950 C20 C 0.336533100 0.872201330 0.893253880 C21 C 0.446069980 0.823324060 0.920918100 C22 C 0.541465930 0.917604380 0.933471960 C23 C 0.532199000 1.064266200 0.919109720 C24 C 0.422238150 1.114236070 0.891262970 C25 C 0.324340140 1.010661850 0.878959890 C26 C 0.414212530 1.256496490 0.877534580 C27 C 0.510667640 1.361114980 0.889436720 C28 C 0.625910610 1.164272790 0.930811450 C29 C 0.310406470 0.237623750 0.941177210 C30 C 0.385473350 0.132383420 0.966191380 C31 C 0.540728460 0.328250320 0.983037190 C32 C 0.240585820 0.525709580 0.784532190 C33 C 0.178845660 0.480224600 0.750925250 C34 C -0.001306680 0.566317890 0.750133340 C35 C 0.007458300 0.969954460 0.931547470 C36 C -0.102299450 1.016002220 0.928220550 C37 C -0.192598490 0.930846450 0.870764820 H1 H -0.092901130 0.688775130 0.784716610 H2 H 0.343346640 0.617280860 0.847513110 H3 H -0.155795940 0.808630830 0.824376950 H4 H 0.206794990 0.877380470 0.933625100 H5 H 0.596731870 0.608711530 0.971402670 H6 H 0.180855160 0.449210200 0.895469810 H7 H 0.624729500 0.883595780 0.954235390 H8 H 0.241630360 1.045996170 0.858207900 H9 H 0.631455420 0.355424450 1.000247650 H10 H 0.221232540 0.199953430 0.925191340 H11 H 0.332780590 1.294793000 0.856803020 H12 H 0.711043860 1.136461330 0.951451300 H13 H 0.683800330 1.374066920 0.925546560 H14 H 0.555819940 0.118190240 1.004009790 H15 H -0.277123000 1.022489750 0.893200920 H16 H -0.274224530 0.919156890 0.847864730 H17 H 0.084052840 0.986213870 0.955397500 H18 H 0.010238030 0.474870940 0.711984190 H19 H -0.095511620 0.578599510 0.735165810 H20 H 0.334566070 0.508868830 0.797417900 N1 N 0.501554880 0.191153780 0.986187950 N2 N 0.614702030 1.301553490 0.916818490 N3 N 0.055267270 0.506391860 0.735762100 N4 N -0.198803710 0.990588670 0.895984720 O1 O 0.513853070 1.488634250 0.879360460 O2 O 0.362679620 0.004927580 0.972042110 O3 O 0.217821750 0.424588070 0.734642280 O4 O -0.121664820 1.071545990 0.948727020 #END data_SH1_01733 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5524 _cell_length_b 46.3823 _cell_length_c 18.7377 _cell_angle_alpha 90.0 _cell_angle_beta 24.144 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.682951020 0.152664930 0.486700080 C2 C 0.594734750 0.122087490 0.561941690 C3 C 0.786567040 0.105394970 0.467233610 C4 C 0.746607460 0.077412030 0.513016870 C5 C 0.514749130 0.064819540 0.654616490 C6 C 0.320805220 0.081488540 0.750542100 C7 C 0.372148200 0.110876530 0.697162550 C8 C 0.945623080 0.151649040 0.338923270 C9 C 1.001423010 0.123496990 0.330679510 C10 C 1.226925640 0.117880740 0.207747400 C11 C 1.406446850 0.139951220 0.087897920 C12 C 1.351593630 0.168336770 0.095411820 C13 C 1.111361520 0.173154670 0.227330310 C14 C 0.657880800 0.160650250 0.424165810 C15 C 0.509846610 0.186092430 0.514030300 C16 C 0.464071470 0.196978280 0.477871110 C17 C 0.563230150 0.183086760 0.351073830 C18 C 0.712399370 0.157472810 0.260100090 C19 C 0.755196530 0.146863460 0.302935300 C20 C 0.533506850 0.176269990 0.621815010 C21 C 0.433680490 0.195656380 0.635062600 C22 C 0.293786300 0.218359160 0.748453340 C23 C 0.247056080 0.222777150 0.853432010 C24 C 0.346923410 0.203354600 0.840802050 C25 C 0.493154460 0.179769400 0.719336770 C26 C 0.300527340 0.207826130 0.943086920 C27 C 0.155440460 0.231171240 1.064689040 C28 C 0.106729990 0.245388780 0.970356840 C29 C 0.807567060 0.144185990 0.137522080 C30 C 0.766952490 0.154424790 0.093173300 C31 C 0.522814060 0.193172290 0.309330740 C32 C 0.096935480 0.069084410 0.887457420 C33 C 0.042453670 0.039876460 0.942459620 C34 C 0.464293710 0.036603470 0.706521040 C35 C 1.526769100 0.189559400 -0.021269860 C36 C 1.766789790 0.185168230 -0.153424550 C37 C 1.637530780 0.135458410 -0.039123290 H1 H 0.887672530 0.064414430 0.443970460 H2 H 0.229685220 0.123635820 0.767203770 H3 H 1.273409410 0.096915870 0.198820880 H4 H 1.067179690 0.194191680 0.234892220 H5 H 0.353444850 0.216058220 0.543556680 H6 H 0.866001370 0.127782690 0.236413940 H7 H 0.216686380 0.233229230 0.760864780 H8 H 0.569165110 0.165066850 0.708142720 H9 H 0.413958760 0.212107690 0.370651850 H10 H 0.918833670 0.125112210 0.069064560 H11 H 0.373980990 0.193497150 0.934697960 H12 H 0.025188610 0.260886940 0.988241730 H13 H -0.037306290 0.265642890 1.152814100 H14 H 0.587836520 0.187207830 0.159743050 H15 H 1.971633050 0.153133470 -0.242794920 H16 H 1.694068140 0.114984630 -0.054154160 H17 H 1.487815500 0.210758720 -0.016797360 H18 H 0.209164500 0.004628860 0.877327530 H19 H 0.597981190 0.022630300 0.642457940 H20 H -0.048649340 0.081301720 0.959711600 N1 N 0.618390370 0.179672720 0.189494030 N2 N 0.065709330 0.249024620 1.067494970 N3 N 0.244523920 0.025313390 0.840197610 N4 N 1.802813200 0.156615490 -0.150152370 O1 O 0.102593190 0.237212570 1.161083640 O2 O 0.840997960 0.144540130 -0.012029930 O3 O -0.147062050 0.026721750 1.060567050 O4 O 1.935087160 0.202162350 -0.262719810 #END data_SH1_01734 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.8415 _cell_length_b 20.0786 _cell_length_c 19.667 _cell_angle_alpha 90.0 _cell_angle_beta 35.5007 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173232720 0.812534620 0.570645260 C2 C 0.049716050 0.867210620 0.652506210 C3 C -0.056668270 0.863745560 0.661197590 C4 C -0.176311510 0.908125790 0.729989270 C5 C -0.195414790 0.957791050 0.793011820 C6 C -0.088799740 0.961580250 0.784694200 C7 C 0.035314640 0.913666070 0.711051980 C8 C 0.126020140 0.777483780 0.533523170 C9 C -0.009951280 0.808800150 0.588346660 C10 C -0.071874750 0.785290540 0.567129870 C11 C -0.001533560 0.729743100 0.490672200 C12 C 0.135338200 0.697971690 0.435181610 C13 C 0.196069460 0.724638030 0.460388470 C14 C 0.339507840 0.839710070 0.467048990 C15 C 0.429282460 0.811468500 0.466831010 C16 C 0.581273750 0.829028540 0.381598690 C17 C 0.650549800 0.875318700 0.293035070 C18 C 0.560913690 0.903943380 0.292690950 C19 C 0.401254130 0.883823480 0.384408960 C20 C 0.177665210 0.765741420 0.629530720 C21 C 0.330179220 0.766176730 0.566326680 C22 C 0.359723020 0.727777040 0.604029950 C23 C 0.239237870 0.687356660 0.705988300 C24 C 0.085454470 0.686662820 0.770046640 C25 C 0.060302430 0.727996980 0.726713760 C26 C -0.030414030 0.647342310 0.868695850 C27 C -0.007583730 0.605892110 0.913142680 C28 C 0.262654290 0.647548910 0.748061410 C29 C 0.629130700 0.948727050 0.206509850 C30 C 0.787820010 0.969348670 0.114548980 C31 C 0.803851280 0.894840160 0.204693930 C32 C -0.108335410 1.009879400 0.846084940 C33 C -0.231121250 1.057981470 0.919788590 C34 C -0.314386820 1.003956810 0.863888000 C35 C 0.202550800 0.644200660 0.361287270 C36 C 0.143781660 0.616972640 0.335151380 C37 C -0.059297650 0.703900120 0.466095960 H1 H -0.257797850 0.906580960 0.738001370 H2 H 0.115942000 0.915732420 0.703792690 H3 H -0.173935990 0.807926800 0.607219720 H4 H 0.298086620 0.701583330 0.419788340 H5 H 0.651211960 0.808532710 0.379480300 H6 H 0.332607620 0.904660640 0.385564010 H7 H 0.473281220 0.727216840 0.558117900 H8 H -0.053655840 0.728108900 0.773357100 H9 H 0.879119200 0.876026320 0.198192110 H10 H 0.563445720 0.970318400 0.205450550 H11 H -0.145275950 0.646463400 0.917012010 H12 H 0.373498040 0.645006950 0.705846500 H13 H 0.165360890 0.581029130 0.874415350 H14 H 0.978380880 0.952497920 0.058122180 H15 H -0.033855380 0.632996170 0.376312710 H16 H -0.160760240 0.724464020 0.503563660 H17 H 0.304445400 0.620193480 0.319542570 H18 H -0.417055020 1.083755480 0.973883180 H19 H -0.399075130 1.004789290 0.875197610 H20 H -0.029640310 1.013132310 0.840507430 N1 N 0.866008740 0.938475220 0.122496330 N2 N 0.147182850 0.610029720 0.844210900 N3 N -0.329573000 1.050139050 0.922168250 N4 N 0.009223680 0.651592830 0.393833830 O1 O -0.100494280 0.569376290 0.998724290 O2 O 0.859962590 1.008254540 0.034415410 O3 O -0.259630060 1.102549810 0.977720470 O4 O 0.193063990 0.570028000 0.271769120 #END data_SH1_01735 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.7107 _cell_length_b 13.1761 _cell_length_c 15.0314 _cell_angle_alpha 90.0 _cell_angle_beta 47.8951 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132824950 0.408273560 0.111574760 C2 C 0.138723290 0.518920410 0.070424740 C3 C 0.169395700 0.562713330 0.052023450 C4 C 0.179454640 0.661150260 0.015064960 C5 C 0.159510800 0.720251080 -0.005169490 C6 C 0.128610660 0.676684530 0.013160280 C7 C 0.119122890 0.572655380 0.052120730 C8 C 0.163402170 0.393566900 0.114707590 C9 C 0.184509010 0.485953450 0.079131500 C10 C 0.213241790 0.489547220 0.075662670 C11 C 0.222238070 0.401665170 0.107319090 C12 C 0.201117050 0.308414840 0.143215320 C13 C 0.171112890 0.308570590 0.145413150 C14 C 0.093896820 0.387596510 0.232522810 C15 C 0.076023430 0.308962240 0.219963210 C16 C 0.040970910 0.278611660 0.317301080 C17 C 0.022190310 0.324974850 0.431139060 C18 C 0.040006190 0.404160340 0.444460100 C19 C 0.076947720 0.433407680 0.339163750 C20 C 0.135276830 0.333023980 0.028623420 C21 C 0.101361300 0.275548020 0.095107600 C22 C 0.097614330 0.203912590 0.038177260 C23 C 0.127344670 0.186309940 -0.087054680 C24 C 0.161561610 0.243864110 -0.154552380 C25 C 0.164120610 0.318441920 -0.090392460 C26 C 0.190183120 0.226226890 -0.275812920 C27 C 0.188146780 0.152349870 -0.341191780 C28 C 0.125057850 0.114791850 -0.149200560 C29 C 0.021572690 0.448560650 0.555115700 C30 C -0.015191780 0.420469940 0.660895860 C31 C -0.013292870 0.297213750 0.532620660 C32 C 0.109478300 0.734589030 -0.006681260 C33 C 0.118511010 0.838220140 -0.045454810 C34 C 0.168486370 0.820212240 -0.042591810 C35 C 0.210062620 0.223731810 0.173687950 C36 C 0.239818400 0.222131870 0.172043630 C37 C 0.251021540 0.401031760 0.105402750 H1 H 0.202387270 0.695824410 0.000597620 H2 H 0.096157910 0.538892310 0.066245080 H3 H 0.229524720 0.558006310 0.049249930 H4 H 0.155054430 0.239705690 0.171962270 H5 H 0.026935430 0.219717980 0.310243030 H6 H 0.090669450 0.492343180 0.347388680 H7 H 0.072426440 0.159727040 0.086075260 H8 H 0.189432810 0.362078540 -0.139263320 H9 H -0.028633830 0.238934440 0.530919240 H10 H 0.034584430 0.507556680 0.566000750 H11 H 0.215766050 0.268646950 -0.326883780 H12 H 0.100616630 0.068523610 -0.106075410 H13 H 0.151542030 0.047303250 -0.311826990 H14 H -0.056286730 0.321316060 0.712438700 H15 H 0.279997150 0.317478540 0.133981150 H16 H 0.268193440 0.467116700 0.079811940 H17 H 0.194518770 0.153949930 0.200531190 H18 H 0.156008750 0.947190300 -0.088332850 H19 H 0.191085690 0.858732320 -0.058450910 H20 H 0.086438580 0.702895160 0.006690970 N1 N -0.030296580 0.342118190 0.638579140 N2 N 0.153458800 0.099834840 -0.267023530 N3 N 0.149242190 0.874023890 -0.060925150 N4 N 0.258870140 0.317257480 0.135621420 O1 O 0.211461790 0.130366780 -0.447476980 O2 O -0.034071650 0.454125780 0.762553500 O3 O 0.103704250 0.896312590 -0.065699890 O4 O 0.250184700 0.152382290 0.196928430 #END data_SH1_01736 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.0991 _cell_length_b 17.8425 _cell_length_c 27.9982 _cell_angle_alpha 90.0 _cell_angle_beta 76.4975 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369229490 0.987634730 0.916946650 C2 C 0.415691440 0.921620680 0.929376900 C3 C 0.493434410 0.944232270 0.925853610 C4 C 0.544851330 0.893781460 0.935474110 C5 C 0.521307510 0.818807310 0.948983980 C6 C 0.443154910 0.795646490 0.952606590 C7 C 0.391204460 0.850924520 0.942104940 C8 C 0.428741710 1.050349340 0.905949020 C9 C 0.501424520 1.023058360 0.911511150 C10 C 0.562711970 1.070002330 0.903412480 C11 C 0.554461320 1.145962890 0.889466510 C12 C 0.481483140 1.173824460 0.883797250 C13 C 0.418694900 1.122117500 0.892749060 C14 C 0.332224370 0.971369890 0.874032830 C15 C 0.250809310 0.980615990 0.889385910 C16 C 0.206549680 0.968801650 0.856699980 C17 C 0.241194310 0.947336810 0.807429300 C18 C 0.323101360 0.937929320 0.791713240 C19 C 0.367186980 0.951037290 0.827556630 C20 C 0.300256110 1.007183410 0.958437080 C21 C 0.231233590 1.002543170 0.941070070 C22 C 0.162784530 1.017818890 0.972244060 C23 C 0.159942010 1.038322090 1.021937870 C24 C 0.229176430 1.043109240 1.039676970 C25 C 0.299834820 1.026479780 1.005372420 C26 C 0.225787390 1.063008660 1.087876560 C27 C 0.156014680 1.079750270 1.122548250 C28 C 0.092253490 1.054356880 1.055069670 C29 C 0.356080130 0.917132120 0.743908900 C30 C 0.313147150 0.903837140 0.707727810 C31 C 0.199165250 0.934671280 0.772825490 C32 C 0.420948060 0.722895840 0.965715040 C33 C 0.471825640 0.667111230 0.976298200 C34 C 0.570932590 0.765449380 0.959115120 C35 C 0.474107550 1.247492440 0.870281550 C36 C 0.535932050 1.299767450 0.861216850 C37 C 0.614552340 1.195903970 0.880810240 H1 H 0.603573020 0.909358120 0.933086930 H2 H 0.332691170 0.834661770 0.944623370 H3 H 0.617915170 1.050883890 0.907343850 H4 H 0.363838560 1.141902620 0.888697000 H5 H 0.145273980 0.975369500 0.867312020 H6 H 0.428352540 0.944283580 0.816499230 H7 H 0.110126040 1.014735370 0.960106870 H8 H 0.352047230 1.029770180 1.017949540 H9 H 0.137872950 0.940381670 0.781329380 H10 H 0.416989240 0.909983630 0.731836030 H11 H 0.276980760 1.066734720 1.101450850 H12 H 0.037989380 1.052180930 1.045017980 H13 H 0.041425840 1.085130010 1.125627580 H14 H 0.202037630 0.905364510 0.701624880 H15 H 0.649485370 1.303249920 0.861464090 H16 H 0.670892470 1.179953520 0.884165400 H17 H 0.420044100 1.268792170 0.865960860 H18 H 0.583961730 0.656604390 0.979092570 H19 H 0.630140960 0.777805060 0.957321150 H20 H 0.362917740 0.705081490 0.968519360 N1 N 0.233263720 0.914532060 0.726728380 N2 N 0.091260140 1.073487050 1.101608990 N3 N 0.547227110 0.695321560 0.971734920 N4 N 0.605158610 1.267059260 0.867738590 O1 O 0.146154660 1.097799220 1.165675990 O2 O 0.335893940 0.885381300 0.664776300 O3 O 0.458731350 0.601667120 0.988147430 O4 O 0.536141340 1.365604360 0.849186770 #END data_SH1_01737 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.7033 _cell_length_b 13.2936 _cell_length_c 22.9391 _cell_angle_alpha 90.0 _cell_angle_beta 135.5243 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253655670 0.245288500 0.804403340 C2 C 0.262090300 0.254934590 0.875761870 C3 C 0.215538660 0.169159410 0.876771070 C4 C 0.214561220 0.162526590 0.935623830 C5 C 0.259700800 0.240688140 0.995916930 C6 C 0.306697590 0.327242590 0.995288160 C7 C 0.305732530 0.330643040 0.932003320 C8 C 0.197318150 0.144854000 0.764776740 C9 C 0.175882500 0.101750030 0.808814750 C10 C 0.125911420 0.011828310 0.783705260 C11 C 0.095133100 -0.039085510 0.713885090 C12 C 0.116445400 0.003842040 0.669258400 C13 C 0.169277560 0.098738580 0.698189560 C14 C 0.197887540 0.333902770 0.743355270 C15 C 0.262818660 0.381615910 0.738389720 C16 C 0.227981470 0.462604190 0.687344310 C17 C 0.127299720 0.499628740 0.639095840 C18 C 0.061513650 0.451984750 0.643769660 C19 C 0.101831650 0.366914390 0.698491410 C20 C 0.357347150 0.247472300 0.833741370 C21 C 0.360462790 0.328693930 0.793738560 C22 C 0.446274100 0.344297270 0.811082260 C23 C 0.532564750 0.280007410 0.868825660 C24 C 0.529984210 0.198107000 0.909325720 C25 C 0.437770570 0.184839580 0.888912180 C26 C 0.613981910 0.136290060 0.965160250 C27 C 0.706403110 0.148327870 0.986261270 C28 C 0.621363330 0.292361930 0.888702130 C29 C -0.035870870 0.488434550 0.596773660 C30 C -0.077312910 0.572997150 0.541984650 C31 C 0.088122150 0.581302890 0.586411930 C32 C 0.350190510 0.402529160 1.053958450 C33 C 0.351881970 0.400463980 1.117398600 C34 C 0.260872260 0.237866000 1.056859650 C35 C 0.086312010 -0.046090670 0.601722000 C36 C 0.033667530 -0.140572200 0.572021410 C37 C 0.044352720 -0.130248740 0.685783370 H1 H 0.180083320 0.098889280 0.937722130 H2 H 0.340433480 0.394618310 0.930578100 H3 H 0.108899010 -0.022143000 0.815722180 H4 H 0.185821550 0.131895350 0.665671480 H5 H 0.275239130 0.499783810 0.682498230 H6 H 0.053866020 0.330431300 0.702785990 H7 H 0.450552450 0.404770230 0.781874060 H8 H 0.434454770 0.124141120 0.918506020 H9 H 0.131783320 0.621318060 0.579072730 H10 H -0.085452060 0.453517040 0.599791150 H11 H 0.612856220 0.075118610 0.995647000 H12 H 0.629970260 0.351390170 0.861500530 H13 H 0.766122960 0.240369280 0.957458120 H14 H -0.034947120 0.674398750 0.503321410 H15 H -0.020869740 -0.243223660 0.599771630 H16 H 0.025355300 -0.167641640 0.715281950 H17 H 0.101799400 -0.014794000 0.568074730 H18 H 0.304385270 0.309773330 1.157211820 H19 H 0.227637030 0.176266380 1.061956870 H20 H 0.385371040 0.467268900 1.054042800 N1 N -0.006876030 0.614524850 0.541745920 N2 N 0.701384910 0.230763430 0.943259610 N3 N 0.303872510 0.312461080 1.112792750 N4 N 0.016306750 -0.176480510 0.619934940 O1 O 0.784807010 0.098747630 1.034289280 O2 O -0.161537680 0.611540670 0.497821740 O3 O 0.387804190 0.462125880 1.172051520 O4 O 0.003559000 -0.191181230 0.513506010 #END data_SH1_01738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.6975 _cell_length_b 15.8769 _cell_length_c 20.1266 _cell_angle_alpha 90.0 _cell_angle_beta 68.1195 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201459600 0.978191420 0.675386900 C2 C 0.189548150 0.909235080 0.631930600 C3 C 0.224306880 0.903828130 0.560985030 C4 C 0.220413190 0.846204380 0.513194100 C5 C 0.181884390 0.791553370 0.533772930 C6 C 0.146766590 0.796630060 0.605086890 C7 C 0.152471530 0.858400350 0.653431620 C8 C 0.246727700 1.011579580 0.621681230 C9 C 0.259321360 0.966493070 0.554710390 C10 C 0.298690480 0.986293650 0.499168630 C11 C 0.327207430 1.051623650 0.507739460 C12 C 0.314751320 1.097274050 0.574988490 C13 C 0.272930860 1.074010940 0.631841580 C14 C 0.164750220 1.046365720 0.702959560 C15 C 0.148824180 1.052037360 0.780068360 C16 C 0.115925250 1.109064090 0.815838960 C17 C 0.097458810 1.162841310 0.776623620 C18 C 0.113324040 1.157493560 0.699008570 C19 C 0.148030790 1.096366450 0.663870640 C20 C 0.204806990 0.945563900 0.744980880 C21 C 0.173351100 0.990310800 0.805799870 C22 C 0.170755150 0.971068520 0.873365560 C23 C 0.199242780 0.906643490 0.883423410 C24 C 0.230984460 0.861341140 0.822465550 C25 C 0.232414590 0.884003400 0.752401160 C26 C 0.258416570 0.799048440 0.832801310 C27 C 0.257472140 0.775618680 0.902106640 C28 C 0.198028770 0.884576590 0.950582980 C29 C 0.095215120 1.209875150 0.661543830 C30 C 0.060659520 1.271076480 0.695571800 C31 C 0.064119710 1.221690070 0.810057900 C32 C 0.109587400 0.743410740 0.624469280 C33 C 0.103321790 0.681558420 0.577100660 C34 C 0.176206340 0.732092640 0.487584570 C35 C 0.342614410 1.160431420 0.582727500 C36 C 0.384352050 1.184464970 0.526764960 C37 C 0.367416260 1.074272590 0.453333910 H1 H 0.246049780 0.840879410 0.459586660 H2 H 0.126622890 0.863087260 0.706839530 H3 H 0.308917270 0.953378510 0.448325230 H4 H 0.263091070 1.107372000 0.682375740 H5 H 0.103379650 1.114570570 0.873732150 H6 H 0.160276060 1.091476570 0.606011640 H7 H 0.147414090 1.003744320 0.919932090 H8 H 0.255883490 0.850896480 0.706310800 H9 H 0.050327020 1.229977270 0.867650760 H10 H 0.106787880 1.206408650 0.603768790 H11 H 0.282156670 0.764948490 0.787796300 H12 H 0.175423720 0.915017070 0.998937090 H13 H 0.224096000 0.807945720 1.007857150 H14 H 0.022947270 1.314393060 0.796751070 H15 H 0.422976580 1.152160750 0.422746610 H16 H 0.379315050 1.043632610 0.401489870 H17 H 0.333657600 1.194795400 0.632555430 H18 H 0.135733210 0.638130060 0.474195410 H19 H 0.200678850 0.723953850 0.433488410 H20 H 0.083258700 0.746667930 0.677413760 N1 N 0.047362060 1.271470440 0.771820050 N2 N 0.225215010 0.823705130 0.958468640 N3 N 0.139615180 0.681501560 0.508375540 N4 N 0.393585830 1.135977910 0.462889110 O1 O 0.279919780 0.722047210 0.917628240 O2 O 0.042266200 1.320316600 0.668235070 O3 O 0.072132290 0.631545960 0.588229750 O4 O 0.411479180 1.238807720 0.527448210 #END data_SH1_01739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.2662 _cell_length_b 14.5918 _cell_length_c 19.3743 _cell_angle_alpha 90.0 _cell_angle_beta 145.5029 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.748559120 0.162087520 0.568361230 C2 C 0.811181280 0.145965320 0.564725000 C3 C 0.915157900 0.124975970 0.685251830 C4 C 0.984321340 0.108158820 0.702735320 C5 C 0.953245600 0.111467030 0.601418150 C6 C 0.848723810 0.132543610 0.479846390 C7 C 0.778816720 0.149719040 0.466274550 C8 C 0.827877910 0.148065830 0.703826380 C9 C 0.925380540 0.126256100 0.770427000 C10 C 1.007172380 0.111017640 0.893147140 C11 C 0.995662730 0.116765950 0.954911780 C12 C 0.897761050 0.138685920 0.888478040 C13 C 0.813988080 0.154145450 0.759316550 C14 C 0.698030080 0.256724670 0.520609040 C15 C 0.589357690 0.247266590 0.419957250 C16 C 0.529346900 0.323494250 0.363585150 C17 C 0.574618340 0.412266630 0.404701180 C18 C 0.683941250 0.422316120 0.505955070 C19 C 0.743790860 0.339874420 0.562230450 C20 C 0.657141610 0.097582900 0.484261990 C21 C 0.564319680 0.149818510 0.397697580 C22 C 0.473369680 0.105642640 0.313816760 C23 C 0.470693560 0.007828500 0.312289340 C24 C 0.563807690 -0.045200180 0.399133990 C25 C 0.657644950 0.004610940 0.485646530 C26 C 0.560365750 -0.139907280 0.396857290 C27 C 0.467722880 -0.190672900 0.311455450 C28 C 0.380806540 -0.040420840 0.229418390 C29 C 0.727015280 0.508608480 0.545063050 C30 C 0.668701510 0.591424690 0.490201830 C31 C 0.517550830 0.491717620 0.351041120 C32 C 0.819424960 0.135583640 0.382349360 C33 C 0.887898260 0.118694090 0.394073670 C34 C 1.020026900 0.095038690 0.613855770 C35 C 0.887437280 0.144075260 0.949174430 C36 C 0.969916120 0.128916900 1.077649450 C37 C 1.075834120 0.102001760 1.078959910 H1 H 1.062867210 0.092238380 0.792343500 H2 H 0.700554170 0.165541790 0.376277610 H3 H 1.081216710 0.094523470 0.945261710 H4 H 0.740404190 0.170574340 0.708278580 H5 H 0.447535000 0.318247360 0.287789690 H6 H 0.825445180 0.346034940 0.637864650 H7 H 0.402579500 0.143288170 0.247820160 H8 H 0.727847780 -0.033794960 0.551115090 H9 H 0.435668710 0.490653490 0.275146400 H10 H 0.808303110 0.516845100 0.620348680 H11 H 0.629226720 -0.180024870 0.461089180 H12 H 0.307913750 -0.006495190 0.161502930 H13 H 0.314348900 -0.167231090 0.169018640 H14 H 0.519777740 0.632166050 0.351760190 H15 H 1.121965910 0.096942410 1.225585600 H16 H 1.151381660 0.085339660 1.135538650 H17 H 0.814906090 0.160344130 0.900586710 H18 H 1.038134880 0.086488930 0.526894130 H19 H 1.099244070 0.078834320 0.701018940 H20 H 0.741818590 0.151202630 0.291491720 N1 N 0.562163050 0.574336490 0.391608750 N2 N 0.380534900 -0.132452780 0.230053670 N3 N 0.988705230 0.098616310 0.516944790 N4 N 1.062822860 0.107848190 1.134695070 O1 O 0.455500400 -0.273653250 0.300922490 O2 O 0.698184480 0.670737390 0.516759890 O3 O 0.870758800 0.119474440 0.315132640 O4 O 0.969797380 0.131816510 1.140556630 #END data_SH1_01740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.5232 _cell_length_b 8.7634 _cell_length_c 43.8201 _cell_angle_alpha 90.0 _cell_angle_beta 119.4524 _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 0.198494850 0.565861550 0.870568250 C2 C 0.171934900 0.692615160 0.884253580 C3 C 0.110300200 0.647119760 0.881188720 C4 C 0.077985750 0.743639020 0.891920460 C5 C 0.105449720 0.889294780 0.906134570 C6 C 0.167465610 0.935861460 0.909301030 C7 C 0.199561460 0.830007530 0.897621990 C8 C 0.145446450 0.443143150 0.859361830 C9 C 0.094082420 0.494355860 0.865948860 C10 C 0.041731940 0.402124530 0.857852060 C11 C 0.038149810 0.255267930 0.842889980 C12 C 0.089662980 0.202957490 0.836186130 C13 C 0.143760000 0.304444460 0.845182230 C14 C 0.210173810 0.618214170 0.840703040 C15 C 0.277589060 0.594349550 0.850051540 C16 C 0.298642960 0.633368800 0.827077870 C17 C 0.253712000 0.697656580 0.793877470 C18 C 0.185786370 0.721996980 0.784287380 C19 C 0.166064620 0.678984700 0.809418060 C20 C 0.266432120 0.509501180 0.897962090 C21 C 0.312038680 0.527785960 0.885113770 C22 C 0.375659530 0.484566160 0.905462460 C23 C 0.396696250 0.421434840 0.939400090 C24 C 0.351070730 0.402686280 0.952505690 C25 C 0.284588380 0.449970310 0.930046950 C26 C 0.371953510 0.341439430 0.985414610 C27 C 0.437905860 0.293751260 1.008137300 C28 C 0.460486880 0.375809660 0.961099240 C29 C 0.142672440 0.784325290 0.752065690 C30 C 0.161394370 0.827841470 0.726720830 C31 C 0.272348900 0.739193320 0.769622860 C32 C 0.193630360 1.077185870 0.923100570 C33 C 0.162409130 1.184045380 0.934857960 C34 C 0.074861410 0.991484110 0.917397740 C35 C 0.085717940 0.060517360 0.821689610 C36 C 0.032274750 -0.042047130 0.812564910 C37 C -0.013684500 0.157261760 0.834187380 H1 H 0.031625040 0.712183780 0.889898240 H2 H 0.245855130 0.862784390 0.899784660 H3 H 0.002513020 0.437905440 0.862541710 H4 H 0.182630190 0.267366030 0.840367410 H5 H 0.349023670 0.616610590 0.833469210 H6 H 0.115598340 0.696315470 0.802721110 H7 H 0.410876350 0.497106340 0.896420850 H8 H 0.249875600 0.436827990 0.939382400 H9 H 0.321940530 0.725091000 0.774572040 H10 H 0.092013450 0.802903270 0.744669970 H11 H 0.338391050 0.326999500 0.995418160 H12 H 0.497711150 0.385633290 0.953461370 H13 H 0.525749570 0.283699820 1.008627270 H14 H 0.243114190 0.829528550 0.720978810 H15 H -0.053935900 -0.051305770 0.813848160 H16 H -0.054173830 0.186887770 0.838274260 H17 H 0.123794440 0.020488580 0.816594430 H18 H 0.079076800 1.201897050 0.938847110 H19 H 0.028549570 0.966252700 0.916012910 H20 H 0.239759140 1.112956110 0.925573300 N1 N 0.229037040 0.799423500 0.738584440 N2 N 0.478926650 0.316798720 0.992906850 N3 N 0.101820090 1.127763640 0.930661340 N4 N -0.015780500 0.019730030 0.820146600 O1 O 0.461755620 0.238586310 1.037487190 O2 O 0.127865140 0.883507630 0.697674170 O3 O 0.180749790 1.311021980 0.947393200 O4 O 0.023611150 -0.169494550 0.799724080 #END data_SH1_01741 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.0952 _cell_length_b 14.4993 _cell_length_c 34.2805 _cell_angle_alpha 90.0 _cell_angle_beta 37.2133 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178550380 0.321493360 0.918761870 C2 C 0.177035900 0.385466920 0.884450420 C3 C 0.176121890 0.331944690 0.849691250 C4 C 0.174725790 0.375465490 0.815565360 C5 C 0.174183900 0.473874530 0.814487440 C6 C 0.175094950 0.528198470 0.849358210 C7 C 0.176551720 0.479034870 0.884575000 C8 C 0.178405200 0.225734040 0.899882090 C9 C 0.176956330 0.234134960 0.859143980 C10 C 0.176589050 0.156806690 0.836699890 C11 C 0.177636950 0.067935890 0.853730290 C12 C 0.179097880 0.058946000 0.894711810 C13 C 0.179436790 0.142526040 0.917086000 C14 C 0.232521020 0.338046370 0.898803930 C15 C 0.213092970 0.360402120 0.954601930 C16 C 0.254181860 0.377821220 0.947661220 C17 C 0.316243950 0.373781070 0.885097550 C18 C 0.336128440 0.351318770 0.828718580 C19 C 0.291066510 0.333556250 0.838614330 C20 C 0.126231720 0.336748580 0.991915550 C21 C 0.148008280 0.359610800 1.011617190 C22 C 0.108680410 0.376056030 1.075123590 C23 C 0.046122470 0.370522560 1.121728560 C24 C 0.023877390 0.347547120 1.102256600 C25 C 0.067146480 0.330830910 1.034774130 C26 C -0.036798240 0.342380480 1.147781930 C27 C -0.080527060 0.358792380 1.215140600 C28 C 0.004334560 0.386508700 1.186617180 C29 C 0.396341530 0.347581840 0.768345000 C30 C 0.441831330 0.365050980 0.757547880 C31 C 0.359746450 0.390760790 0.875273180 C32 C 0.174566140 0.623471440 0.847990560 C33 C 0.173122780 0.673607460 0.813218260 C34 C 0.172787630 0.521505630 0.780751300 C35 C 0.180099350 -0.027452330 0.910920770 C36 C 0.179783870 -0.111393030 0.889120730 C37 C 0.177324920 -0.012605120 0.832390240 H1 H 0.174017780 0.336851350 0.789054440 H2 H 0.177243220 0.518407970 0.910868910 H3 H 0.175507020 0.161245780 0.806033700 H4 H 0.180523470 0.137164910 0.947692190 H5 H 0.240747750 0.394772450 0.988798600 H6 H 0.305062520 0.316703130 0.797126780 H7 H 0.123893870 0.393355230 1.091164840 H8 H 0.051376630 0.313596880 1.019365000 H9 H 0.348964560 0.407979320 0.914506300 H10 H 0.411612890 0.330921100 0.726070790 H11 H -0.053822470 0.325334940 1.133799200 H12 H 0.016922130 0.404027380 1.205376270 H13 H -0.084540870 0.392668210 1.276832860 H14 H 0.449371740 0.399017380 0.809123520 H15 H 0.178096990 -0.153921810 0.833315990 H16 H 0.176271250 -0.012374410 0.801693980 H17 H 0.181190000 -0.034907960 0.941392610 H18 H 0.171285710 0.648437380 0.755736940 H19 H 0.172032200 0.486614000 0.753450900 H20 H 0.175233130 0.664553230 0.873779330 N1 N 0.417812370 0.386472740 0.815874210 N2 N -0.054247950 0.380840640 1.229402440 N3 N 0.172310770 0.614120490 0.780576330 N4 N 0.178325970 -0.095290230 0.849174190 O1 O -0.134825890 0.356213400 1.259384110 O2 O 0.495927130 0.363771870 0.706835950 O3 O 0.172537880 0.756990290 0.808572730 O4 O 0.180580090 -0.190903850 0.900225770 #END data_SH1_01742 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0599 _cell_length_b 8.6614 _cell_length_c 50.6108 _cell_angle_alpha 90.0 _cell_angle_beta 51.2149 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439256840 0.991336810 0.616833780 C2 C 0.475227300 1.047105000 0.580487910 C3 C 0.548358460 1.025967400 0.560078840 C4 C 0.590362900 1.068251800 0.526722020 C5 C 0.561587830 1.133270150 0.512219790 C6 C 0.488029880 1.154883780 0.532604920 C7 C 0.446009070 1.108446130 0.567612530 C8 C 0.499654850 0.936106790 0.614998670 C9 C 0.563316050 0.957990070 0.581210230 C10 C 0.623800270 0.916279490 0.573962500 C11 C 0.623661270 0.851119530 0.599921610 C12 C 0.559785990 0.828753160 0.633987150 C13 C 0.497468250 0.874606720 0.640317440 C14 C 0.396288940 1.117075910 0.643585300 C15 C 0.325862040 1.067870210 0.667701870 C16 C 0.278563500 1.162934870 0.693796500 C17 C 0.299146740 1.310736440 0.697060190 C18 C 0.369940550 1.361034670 0.672884620 C19 C 0.417773770 1.256599740 0.645850820 C20 C 0.385851820 0.865057470 0.628257410 C21 C 0.319470360 0.913552790 0.658315410 C22 C 0.264272160 0.817949540 0.672812400 C23 C 0.272610960 0.670288800 0.658100150 C24 C 0.339266450 0.620695810 0.627849410 C25 C 0.395781120 0.725676870 0.613559290 C26 C 0.346780340 0.477460080 0.613802140 C27 C 0.291148320 0.371436970 0.627659390 C28 C 0.218530010 0.568929360 0.671703060 C29 C 0.389336510 1.504401620 0.676278460 C30 C 0.342473080 1.609899190 0.703007350 C31 C 0.253450990 1.411572450 0.722971670 C32 C 0.460690010 1.217974040 0.518311040 C33 C 0.501682230 1.264877230 0.483527130 C34 C 0.601673550 1.178110080 0.478611590 C35 C 0.560223130 0.765535380 0.658941310 C36 C 0.621716550 0.719217870 0.653122240 C37 C 0.683345310 0.806858160 0.594003870 H1 H 0.645454900 1.053579660 0.510850380 H2 H 0.391041170 1.123693600 0.583200990 H3 H 0.672308170 0.931513420 0.548788150 H4 H 0.449341390 0.858795670 0.665573200 H5 H 0.225350200 1.128706270 0.712244990 H6 H 0.470788520 1.292154760 0.627580840 H7 H 0.213872930 0.851645040 0.695392180 H8 H 0.445873940 0.690642230 0.591001390 H9 H 0.199760500 1.383592300 0.742094820 H10 H 0.441897420 1.542943320 0.658423970 H11 H 0.396167140 0.439433350 0.591288960 H12 H 0.167132590 0.596370390 0.694192860 H13 H 0.187951380 0.357228800 0.667459490 H14 H 0.240418590 1.623050750 0.744484440 H15 H 0.725658970 0.713770970 0.614343680 H16 H 0.733197650 0.819357460 0.569395100 H17 H 0.512967330 0.748399540 0.684377980 H18 H 0.602971100 1.271489980 0.440997380 H19 H 0.656896400 1.166196080 0.461590880 H20 H 0.406011600 1.234549140 0.533259530 N1 N 0.274236610 1.549923860 0.725426280 N2 N 0.227850680 0.430730770 0.657328280 N3 N 0.573221870 1.238971010 0.465638900 N4 N 0.681696810 0.745843910 0.618902850 O1 O 0.291682200 0.242973780 0.617519340 O2 O 0.353657510 1.738430320 0.708502370 O3 O 0.483368030 1.321473480 0.468252900 O4 O 0.628311480 0.662583310 0.673039560 #END data_SH1_01743 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.0568 _cell_length_b 13.5144 _cell_length_c 18.69 _cell_angle_alpha 90.0 _cell_angle_beta 111.9183 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.205689290 0.206832370 0.405200370 C2 C 0.121161260 0.171494170 0.417364760 C3 C 0.114738810 0.218351150 0.484600950 C4 C 0.044135660 0.197242210 0.506028910 C5 C -0.023028130 0.128779460 0.461672050 C6 C -0.017011320 0.081335790 0.393928480 C7 C 0.058683390 0.106098300 0.373790530 C8 C 0.246843980 0.278863770 0.472667500 C9 C 0.191695150 0.284102120 0.518461810 C10 C 0.216174570 0.344234530 0.581724350 C11 C 0.296357720 0.401676970 0.602193930 C12 C 0.352197790 0.396782830 0.556375830 C13 C 0.323460830 0.332292740 0.490295210 C14 C 0.269097370 0.122221140 0.404639070 C15 C 0.283662350 0.121837850 0.332882560 C16 C 0.338277880 0.052178580 0.320233530 C17 C 0.380725800 -0.019984720 0.378225720 C18 C 0.366384360 -0.020050950 0.450590600 C19 C 0.308237480 0.054887440 0.461077070 C20 C 0.185631130 0.254744530 0.326116660 C21 C 0.232550510 0.202984270 0.284799270 C22 C 0.224011910 0.233584310 0.212737280 C23 C 0.168579120 0.316779690 0.178653160 C24 C 0.121154280 0.369240320 0.219893010 C25 C 0.132394520 0.334068460 0.295648090 C26 C 0.067629360 0.449719000 0.186351060 C27 C 0.055617850 0.485792480 0.111032000 C28 C 0.157500410 0.350922380 0.105907930 C29 C 0.407823220 -0.090266200 0.506375580 C30 C 0.465895780 -0.165409750 0.496980870 C31 C 0.436658720 -0.092150610 0.368508130 C32 C -0.082416160 0.015133120 0.351378310 C33 C -0.158215750 -0.010434370 0.370521800 C34 C -0.095894450 0.104681730 0.480714640 C35 C 0.429718020 0.452729540 0.576701630 C36 C 0.459397530 0.517312540 0.642248750 C37 C 0.324330550 0.463752050 0.665600540 H1 H 0.037760860 0.231437240 0.556285550 H2 H 0.064277270 0.071439480 0.323447970 H3 H 0.175919910 0.349496160 0.617071750 H4 H 0.364263170 0.327688830 0.455448280 H5 H 0.350310430 0.050289590 0.266832260 H6 H 0.296749810 0.055979690 0.514679180 H7 H 0.258541580 0.195978360 0.180500910 H8 H 0.097547390 0.372284990 0.327264970 H9 H 0.451102430 -0.097605830 0.316450130 H10 H 0.397601680 -0.090962710 0.560437890 H11 H 0.032040500 0.489282530 0.216550350 H12 H 0.190283620 0.316319660 0.071109760 H13 H 0.097183940 0.453860390 0.021934720 H14 H 0.516574350 -0.211713360 0.416436710 H15 H 0.420050000 0.562213050 0.730051660 H16 H 0.286869560 0.471951020 0.702935260 H17 H 0.471754740 0.449628720 0.542991360 H18 H -0.211223590 0.022799820 0.452314680 H19 H -0.105722090 0.136492780 0.530207040 H20 H -0.078576810 -0.020584170 0.300858400 N1 N 0.475712380 -0.159115860 0.424047110 N2 N 0.104921370 0.429365670 0.075253580 N3 N -0.158075680 0.040015160 0.437944140 N4 N 0.400062790 0.516949370 0.683502050 O1 O 0.010409280 0.555587730 0.075828300 O2 O 0.505822880 -0.230746280 0.541865280 O3 O -0.219656130 -0.067430140 0.337489530 O4 O 0.526114890 0.569829860 0.665601990 #END data_SH1_01744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.8247 _cell_length_b 19.5699 _cell_length_c 13.3244 _cell_angle_alpha 123.9154 _cell_angle_beta 79.0325 _cell_angle_gamma 102.3642 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.763233190 0.747929480 0.128897860 C2 C 0.728431800 0.791487050 0.075154710 C3 C 0.827572840 0.843869110 0.060319430 C4 C 0.815789920 0.888593300 0.013609870 C5 C 0.705194140 0.883234040 -0.020317660 C6 C 0.605022920 0.830640220 -0.005652370 C7 C 0.622019800 0.784783960 0.043957000 C8 C 0.892822860 0.781034010 0.143167200 C9 C 0.928236790 0.837464260 0.101958050 C10 C 1.040829830 0.874271780 0.106691600 C11 C 1.122980390 0.856637780 0.152477670 C12 C 1.087965990 0.799907860 0.194114960 C13 C 0.968340320 0.762760940 0.187240720 C14 C 0.692348390 0.766289000 0.248475470 C15 C 0.634128520 0.689900570 0.237755740 C16 C 0.565934570 0.692030150 0.334277550 C17 C 0.552659270 0.770003230 0.445442710 C18 C 0.610997020 0.847139020 0.456901790 C19 C 0.681838670 0.841524470 0.352562200 C20 C 0.739309660 0.652901150 0.048770540 C21 C 0.662880980 0.620469310 0.115468050 C22 C 0.630207630 0.536810400 0.060894040 C23 C 0.671961360 0.481840170 -0.062096890 C24 C 0.748910880 0.514031800 -0.129794140 C25 C 0.780760860 0.602647540 -0.068158620 C26 C 0.788838340 0.460251560 -0.248873850 C27 C 0.758089320 0.371900570 -0.311725840 C28 C 0.641682020 0.396664740 -0.121813660 C29 C 0.597563570 0.922321420 0.564974220 C30 C 0.527430610 0.929147660 0.669765020 C31 C 0.484747750 0.775813290 0.545994550 C32 C 0.498299750 0.825904250 -0.038785800 C33 C 0.479703630 0.871070070 -0.088293430 C34 C 0.688301990 0.927124710 -0.068014790 C35 C 1.168221840 0.783251830 0.238285660 C36 C 1.287621230 0.819620090 0.245826340 C37 C 1.238003540 0.892124200 0.159328180 H1 H 0.888897020 0.928391140 0.001557860 H2 H 0.548296970 0.745237660 0.055537200 H3 H 1.069630580 0.916882150 0.076298420 H4 H 0.940650440 0.720298580 0.217890980 H5 H 0.521271390 0.635542470 0.328561770 H6 H 0.725999130 0.898407030 0.359425430 H7 H 0.572889610 0.510884050 0.109004050 H8 H 0.838089510 0.627773510 -0.117213790 H9 H 0.438201350 0.721554000 0.545543640 H10 H 0.640609110 0.980091130 0.574458550 H11 H 0.846142140 0.483568310 -0.300072280 H12 H 0.584795480 0.367337260 -0.078362490 H13 H 0.659608200 0.284110550 -0.280596880 H14 H 0.423896810 0.853679920 0.722623590 H15 H 1.397486310 0.900688570 0.207502550 H16 H 1.271607320 0.935069160 0.130334590 H17 H 1.143062340 0.741124030 0.269504090 H18 H 0.571705180 0.953274120 -0.134011590 H19 H 0.758053340 0.967767880 -0.082058810 H20 H 0.423191170 0.786945430 -0.028248820 N1 N 0.473820760 0.850005890 0.649429090 N2 N 0.682244890 0.346418450 -0.237563670 N3 N 0.583285940 0.920905420 -0.099142540 N4 N 1.313408580 0.874404480 0.202795780 O1 O 0.787781930 0.318744360 -0.415963030 O2 O 0.509258200 0.991626180 0.769196450 O3 O 0.390109460 0.871752210 -0.120550500 O4 O 1.365677460 0.809625820 0.282898950 #END data_SH1_01745 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.3603 _cell_length_b 13.281 _cell_length_c 26.3116 _cell_angle_alpha 90.0 _cell_angle_beta 113.4721 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131841050 0.254856300 0.935946530 C2 C 0.153625470 0.161152480 0.907272640 C3 C 0.042874800 0.119393570 0.869411440 C4 C 0.041978150 0.035233950 0.839402180 C5 C 0.150877900 -0.011015960 0.845697480 C6 C 0.262688180 0.030592280 0.883723280 C7 C 0.258834130 0.119348240 0.914365830 C8 C -0.003166010 0.262139670 0.910417560 C9 C -0.053133630 0.181235030 0.871334320 C10 C -0.172652740 0.173486940 0.843699930 C11 C -0.247580430 0.245658240 0.853673330 C12 C -0.197918320 0.327288780 0.892950840 C13 C -0.071476070 0.332100070 0.920992850 C14 C 0.184252980 0.246508570 0.999324340 C15 C 0.266290810 0.327803090 1.023726810 C16 C 0.323335680 0.334735530 1.079994870 C17 C 0.301378850 0.261341900 1.114398870 C18 C 0.218921440 0.179315910 1.090131550 C19 C 0.161113330 0.175386540 1.030641910 C20 C 0.192674700 0.349617740 0.926766180 C21 C 0.271451170 0.390938480 0.979296930 C22 C 0.334877340 0.475878730 0.980669640 C23 C 0.322825080 0.523361960 0.930003460 C24 C 0.243708090 0.482205630 0.876977170 C25 C 0.178867020 0.392605370 0.877785280 C26 C 0.232702180 0.528774220 0.828149860 C27 C 0.296495770 0.617968970 0.826517170 C28 C 0.384865830 0.609434660 0.928947950 C29 C 0.198287700 0.108637340 1.123826780 C30 C 0.254978110 0.111300050 1.183097760 C31 C 0.356612280 0.264703340 1.171565700 C32 C 0.367653040 -0.014792670 0.889512460 C33 C 0.373250310 -0.103141890 0.859380300 C34 C 0.155172260 -0.096279090 0.816386120 C35 C -0.271274390 0.396790460 0.902300040 C36 C -0.397282370 0.393229420 0.874793400 C37 C -0.369095530 0.241444240 0.826876360 H1 H -0.040013220 0.002392970 0.810690790 H2 H 0.341355220 0.151433990 0.942914750 H3 H -0.212383620 0.113430850 0.814137230 H4 H -0.032865420 0.392458140 0.950431240 H5 H 0.385370460 0.395060170 1.099349870 H6 H 0.099338550 0.114741800 1.011809170 H7 H 0.394639800 0.508413230 1.019580470 H8 H 0.119435110 0.360849140 0.838634190 H9 H 0.419296470 0.323134210 1.193137560 H10 H 0.137080270 0.047294770 1.106184430 H11 H 0.174064210 0.498756510 0.788461670 H12 H 0.445712400 0.645185140 0.966472420 H13 H 0.417612960 0.715533740 0.880285040 H14 H 0.375130110 0.197688390 1.244753680 H15 H -0.526366440 0.306692180 0.817252720 H16 H -0.413585490 0.183227040 0.796981810 H17 H -0.235213350 0.457833620 0.931447900 H18 H 0.261204310 -0.200653850 0.801496220 H19 H 0.076207290 -0.132287890 0.787181370 H20 H 0.451357660 0.015570180 0.917699010 N1 N 0.334270770 0.194646700 1.202915090 N2 N 0.371813730 0.652512560 0.880669220 N3 N 0.258888890 -0.138213700 0.823135210 N4 N -0.437446290 0.310365600 0.837061380 O1 O 0.293922100 0.665282280 0.786223930 O2 O 0.243789970 0.053473360 1.216798370 O3 O 0.460083740 -0.149394120 0.861080820 O4 O -0.470341360 0.449977720 0.879690790 #END data_SH1_01746 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.301 _cell_length_b 9.0606 _cell_length_c 122.656 _cell_angle_alpha 90.0 _cell_angle_beta 164.6569 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.303523880 0.596925540 0.626276680 C2 C 0.469818510 0.545867950 0.667086480 C3 C 0.409277720 0.565837180 0.666253360 C4 C 0.535761250 0.527249880 0.699675030 C5 C 0.727549230 0.467268090 0.735313560 C6 C 0.789502850 0.446846600 0.736374340 C7 C 0.650746830 0.489227460 0.700370210 C8 C 0.141579120 0.648180830 0.602054800 C9 C 0.208280860 0.628477490 0.626431370 C10 C 0.086418720 0.667280810 0.610650020 C11 C -0.106661730 0.727221020 0.570036930 C12 C -0.174804630 0.747370010 0.545322560 C13 C -0.040755590 0.704771030 0.563367500 C14 C 0.370589270 0.718087580 0.631690320 C15 C 0.340761130 0.670894580 0.614623370 C16 C 0.390872750 0.762524370 0.616181570 C17 C 0.472621720 0.904768210 0.634725290 C18 C 0.503052700 0.953020110 0.651963900 C19 C 0.447849110 0.852355900 0.649548560 C20 C 0.232145050 0.475534360 0.604282310 C21 C 0.255993720 0.522368600 0.597841790 C22 C 0.201375740 0.430481870 0.578666190 C23 C 0.120860410 0.288324580 0.565085680 C24 C 0.096418380 0.240435830 0.571460780 C25 C 0.156203570 0.341363350 0.591810430 C26 C 0.018311940 0.102524770 0.558192940 C27 C -0.041995060 0.000582130 0.537891330 C28 C 0.063169370 0.190868410 0.545523540 C29 C 0.582314200 1.091006340 0.669851200 C30 C 0.638152370 1.192680940 0.672543490 C31 C 0.525926820 1.001974820 0.637137700 C32 C 0.975581610 0.388677680 0.771045850 C33 C 1.115669820 0.345875080 0.807162660 C34 C 0.861506290 0.426350420 0.769994050 C35 C -0.362083960 0.805504550 0.506022880 C36 C -0.497541600 0.848532400 0.487547700 C37 C -0.236108530 0.768367790 0.552530930 H1 H 0.493858780 0.541144810 0.699826260 H2 H 0.694385880 0.474782180 0.700604410 H3 H 0.132981490 0.653587650 0.628328290 H4 H -0.089028150 0.719006130 0.545391700 H5 H 0.369958170 0.729700350 0.603587580 H6 H 0.469495460 0.886446690 0.662246280 H7 H 0.217772080 0.463032940 0.573458830 H8 H 0.139041760 0.307539280 0.596824940 H9 H 0.508399980 0.975177800 0.625094020 H10 H 0.605552620 1.127992470 0.682769400 H11 H -0.000496810 0.065806360 0.562786770 H12 H 0.076112790 0.217391450 0.539512180 H13 H -0.053948740 -0.012883210 0.518778880 H14 H 0.641144160 1.205613780 0.656389860 H15 H -0.510745350 0.854318100 0.501677020 H16 H -0.197651620 0.757232050 0.568723570 H17 H -0.414244090 0.820954400 0.487371570 H18 H 1.138136130 0.340538760 0.828359230 H19 H 0.827785420 0.437704990 0.771886570 H20 H 1.023153340 0.373020600 0.772153830 N1 N 0.602503430 1.135126140 0.654754260 N2 N -0.012102790 0.057800060 0.533077680 N3 N 1.040963370 0.370211910 0.803092760 N4 N -0.416913750 0.824456850 0.514253090 O1 O -0.112293690 -0.123095390 0.524930210 O2 O 0.708993820 1.316375160 0.687524640 O3 O 1.282795350 0.293720630 0.839317810 O4 O -0.665170360 0.900680430 0.453380400 #END data_SH1_01747 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 42.9421 _cell_length_b 22.867 _cell_length_c 8.5341 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.905860760 0.904632480 0.939724970 C2 C 0.879522570 0.865157940 0.880173950 C3 C 0.887381350 0.804379200 0.904198310 C4 C 0.867056710 0.761591490 0.859293240 C5 C 0.838094880 0.777300920 0.788682390 C6 C 0.830025960 0.838382300 0.764136950 C7 C 0.852238760 0.881783140 0.813520460 C8 C 0.929596300 0.859905820 1.000309620 C9 C 0.918042210 0.801163090 0.977770810 C10 C 0.935600310 0.754402590 1.023773850 C11 C 0.965344530 0.763956940 1.094054630 C12 C 0.977125170 0.822956720 1.117111020 C13 C 0.957729360 0.870720590 1.066609730 C14 C 0.919069200 0.945222900 0.813033000 C15 C 0.916283010 1.005570900 0.861184910 C16 C 0.926670240 1.049201610 0.765157100 C17 C 0.940255550 1.034795130 0.617398160 C18 C 0.943138630 0.974153700 0.568157870 C19 C 0.931836410 0.929827790 0.673582860 C20 C 0.895246260 0.948244440 1.065384130 C21 C 0.901694350 1.007421330 1.015705850 C22 C 0.894055290 1.053340070 1.110597220 C23 C 0.879700720 1.042479880 1.258689030 C24 C 0.873140950 0.983037210 1.309471760 C25 C 0.881646290 0.936196650 1.205206110 C26 C 0.859227770 0.973003550 1.453115620 C27 C 0.850595760 1.019046750 1.558439440 C28 C 0.871472880 1.087280710 1.359365290 C29 C 0.956334470 0.960678040 0.424823300 C30 C 0.967708910 1.004181350 0.318349030 C31 C 0.951158620 1.077167280 0.515614740 C32 C 0.801917540 0.853120610 0.695631010 C33 C 0.779521500 0.810551510 0.645728700 C34 C 0.816660820 0.735821240 0.740990090 C35 C 1.005962040 0.831724920 1.185305590 C36 C 1.025592130 0.784748510 1.236293860 C37 C 0.984087260 0.718264440 1.142795700 H1 H 0.872406570 0.715624040 0.876041780 H2 H 0.846616810 0.927556990 0.796152530 H3 H 0.927452470 0.709850510 1.008153480 H4 H 0.966133720 0.915024340 1.082859290 H5 H 0.924845610 1.094870360 0.798583360 H6 H 0.933790270 0.884363700 0.638823830 H7 H 0.898652000 1.098193710 1.076009810 H8 H 0.876934290 0.891579710 1.241130940 H9 H 0.949948090 1.123405200 0.542772700 H10 H 0.958592100 0.915684540 0.387065020 H11 H 0.854244120 0.928929700 1.492026310 H12 H 0.875495530 1.132854310 1.331028080 H13 H 0.852039990 1.108872520 1.570986300 H14 H 0.971758540 1.093676840 0.303502860 H15 H 1.025544150 0.694804690 1.243911100 H16 H 0.977164130 0.672937540 1.130148820 H17 H 1.014946780 0.875459140 1.202998300 H18 H 0.774031360 0.721177410 0.640293300 H19 H 0.820747380 0.689339900 0.754765670 H20 H 0.795684720 0.898450230 0.676836230 N1 N 0.963835630 1.062355640 0.377328290 N2 N 0.857991870 1.075790060 1.497991440 N3 N 0.789593490 0.751851730 0.674869650 N4 N 1.011968370 0.728533940 1.208578450 O1 O 0.838285320 1.015469440 1.687166960 O2 O 0.979700240 0.997519080 0.189744280 O3 O 0.754149230 0.818348950 0.584377520 O4 O 1.051281000 0.787190570 1.297491780 #END data_SH1_01748 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 9.6189 _cell_length_b 23.8641 _cell_length_c 13.9202 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999964830 0.588882230 0.857778590 C2 C 0.882600680 0.548476920 0.885422320 C3 C 0.928083780 0.491114160 0.874710530 C4 C 0.839285590 0.448141330 0.895618210 C5 C 0.701685560 0.460270430 0.928009120 C6 C 0.655181500 0.517901690 0.938965650 C7 C 0.752724370 0.561650230 0.916008920 C8 C 1.117309180 0.548467540 0.830137990 C9 C 1.071806430 0.491108250 0.840864280 C10 C 1.160587220 0.448128890 0.819956380 C11 C 1.298185570 0.460249270 0.787552560 C12 C 1.344708660 0.517877210 0.776584920 C13 C 1.247185120 0.561632480 0.799540790 C14 C 0.959960850 0.629296090 0.776693860 C15 C 0.975413690 0.686655550 0.808149900 C16 C 0.945123060 0.729633280 0.746806640 C17 C 0.898267300 0.717510880 0.651716890 C18 C 0.882476220 0.659882610 0.619553790 C19 C 0.915730410 0.616129030 0.686938470 C20 C 1.039961190 0.629288640 0.938879330 C21 C 1.024395810 0.686651110 0.907462910 C22 C 1.054621300 0.729624860 0.968829080 C23 C 1.101522620 0.717496390 1.063904510 C24 C 1.117439780 0.659866210 1.096026680 C25 C 1.084256300 0.616116330 1.028617760 C26 C 1.162919650 0.648581710 1.188260430 C27 C 1.196426680 0.691553900 1.256348850 C28 C 1.133553700 0.759329900 1.128995080 C29 C 0.837033400 0.648602780 0.527309940 C30 C 0.803434520 0.691578700 0.459250380 C31 C 0.866172260 0.759347890 0.586648230 C32 C 0.521697250 0.529187180 0.970376290 C33 C 0.423172630 0.486216080 0.993558920 C34 C 0.607501200 0.418437970 0.950172170 C35 C 1.478190230 0.529154510 0.745159430 C36 C 1.576691590 0.486176130 0.721970260 C37 C 1.392346260 0.418410400 0.765376690 H1 H 0.870909240 0.404697920 0.888169390 H2 H 0.719866230 0.604881120 0.923756850 H3 H 1.128952680 0.404687630 0.827416130 H4 H 1.280050690 0.604861840 0.791787980 H5 H 0.955856690 0.773074970 0.768678640 H6 H 0.904565100 0.572898780 0.664218410 H7 H 1.043795180 0.773067920 0.946987540 H8 H 1.095521420 0.572885500 1.051311080 H9 H 0.874931510 0.803408370 0.604489860 H10 H 0.824937160 0.605859280 0.502654260 H11 H 1.175117890 0.605837160 1.212887230 H12 H 1.124701420 0.803391550 1.111182520 H13 H 1.200650360 0.777611320 1.265200190 H14 H 0.799036140 0.777636780 0.450454460 H15 H 1.589424910 0.400117790 0.718959350 H16 H 1.366532740 0.374350530 0.771453310 H17 H 1.513853790 0.571897120 0.736751590 H18 H 0.410399780 0.400157700 0.996558150 H19 H 0.633298090 0.374376360 0.944097080 H20 H 0.486045950 0.571931890 0.978779140 N1 N 0.822321720 0.746727680 0.497639400 N2 N 1.177437140 0.746704920 1.217992960 N3 N 0.478700010 0.431064020 0.980484700 N4 N 1.521147120 0.431028350 0.735054830 O1 O 1.237196290 0.686637110 1.339053970 O2 O 0.762652410 0.686666810 0.376549940 O3 O 0.303483350 0.491134950 1.021730030 O4 O 1.696366570 0.491085650 0.693786440 #END data_SH1_01749 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 9.742 _cell_length_b 12.5369 _cell_length_c 39.0551 _cell_angle_alpha 90.0 _cell_angle_beta 127.0153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.937623990 0.284342080 0.401674590 C2 C 1.133189360 0.292890410 0.435219170 C3 C 1.186189850 0.245995850 0.475280770 C4 C 1.356023950 0.245067980 0.509673580 C5 C 1.480353210 0.290617220 0.505767040 C6 C 1.427963300 0.337952700 0.465546270 C7 C 1.247506460 0.336901250 0.430276910 C8 C 0.884621940 0.227565300 0.426859370 C9 C 1.033985550 0.205988700 0.470161090 C10 C 1.015762050 0.155626760 0.498227180 C11 C 0.848656700 0.124561340 0.484514140 C12 C 0.697737940 0.146015140 0.440980960 C13 C 0.723845130 0.199282430 0.412663930 C14 C 0.849366960 0.392675970 0.383545180 C15 C 0.754848010 0.394270410 0.337509020 C16 C 0.666226540 0.483643480 0.314782150 C17 C 0.667643590 0.575141050 0.336766060 C18 C 0.762479020 0.574115570 0.383094910 C19 C 0.853749280 0.478012870 0.405549290 C20 C 0.883354680 0.224234120 0.361074060 C21 C 0.775664830 0.291128990 0.323749250 C22 C 0.712766460 0.253065710 0.284020280 C23 C 0.754070420 0.147084870 0.279657220 C24 C 0.862376930 0.079295560 0.317078550 C25 C 0.925357810 0.123160710 0.358207540 C26 C 0.901614920 -0.023221070 0.312497230 C27 C 0.840158530 -0.068250610 0.271839910 C28 C 0.693991820 0.104487860 0.240242630 C29 C 0.762997910 0.663156100 0.404071600 C30 C 0.672968490 0.759501100 0.382276550 C31 C 0.580223610 0.667686770 0.315382380 C32 C 1.549414240 0.381861800 0.462107210 C33 C 1.729536190 0.383654770 0.496847200 C34 C 1.653871870 0.291879660 0.539524630 C35 C 0.536485350 0.115585280 0.428026370 C36 C 0.507970430 0.062511920 0.455744360 C37 C 0.822723290 0.073383450 0.511559810 H1 H 1.399152460 0.210339120 0.540114790 H2 H 1.206065680 0.371840090 0.400033220 H3 H 1.125890190 0.138497180 0.530920870 H4 H 0.612784880 0.215945460 0.380080670 H5 H 0.594239410 0.486881100 0.280187140 H6 H 0.925197980 0.475788420 0.440109020 H7 H 0.631617460 0.301701540 0.255482170 H8 H 1.006293870 0.073758090 0.386472230 H9 H 0.506288450 0.675473030 0.280895430 H10 H 0.833161020 0.663221250 0.438544410 H11 H 0.982116990 -0.074331820 0.340141870 H12 H 0.612608020 0.149314940 0.210697480 H13 H 0.690360880 -0.026015490 0.208087650 H14 H 0.519398160 0.820025390 0.320964430 H15 H 0.646258950 0.007616110 0.517826680 H16 H 0.927769450 0.054274380 0.544496810 H17 H 0.423322850 0.131175870 0.395696650 H18 H 1.894840340 0.335855470 0.559838520 H19 H 1.704262780 0.258402430 0.570622630 H20 H 1.511787300 0.417290210 0.432316700 N1 N 0.583787310 0.752569230 0.336884940 N2 N 0.734916420 0.004531950 0.237083840 N3 N 1.768001830 0.335281510 0.534943970 N4 N 0.664064330 0.045055460 0.497797740 O1 O 0.866178790 -0.157066170 0.263952600 O2 O 0.664297560 0.842452760 0.397306210 O3 O 1.847611980 0.419917060 0.497541690 O4 O 0.372564790 0.032132400 0.447910240 #END data_SH1_01750 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 26.1596 _cell_length_b 13.1094 _cell_length_c 13.2191 _cell_angle_alpha 90.0 _cell_angle_beta 117.1163 _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 0.194296300 1.009749900 0.517541230 C2 C 0.192440580 1.079422840 0.609015050 C3 C 0.249479340 1.092717520 0.701433910 C4 C 0.257641030 1.152268430 0.792364100 C5 C 0.209574490 1.201101890 0.795424800 C6 C 0.152041220 1.188075370 0.702714160 C7 C 0.145740970 1.124576860 0.608877170 C8 C 0.258481090 0.984681320 0.567596920 C9 C 0.289918740 1.034709800 0.676069000 C10 C 0.348045230 1.022591500 0.735656140 C11 C 0.377408880 0.960364420 0.690137850 C12 C 0.346051150 0.909774820 0.581015660 C13 C 0.284867060 0.924983080 0.521618210 C14 C 0.156222520 0.914852880 0.493526050 C15 C 0.114642780 0.911375350 0.374963610 C16 C 0.076265210 0.832742800 0.335083000 C17 C 0.077534600 0.754287330 0.411124230 C18 C 0.119264310 0.757278320 0.530562100 C19 C 0.158750030 0.841750880 0.568322530 C20 C 0.170032540 1.060065990 0.400025800 C21 C 0.123097660 1.000296330 0.317710770 C22 C 0.095164210 1.031533110 0.207088420 C23 C 0.112611950 1.123348730 0.173506860 C24 C 0.159814340 1.183897370 0.255882710 C25 C 0.187838220 1.147674690 0.371341970 C26 C 0.176363950 1.272706420 0.222467250 C27 C 0.148994600 1.309968610 0.107981310 C28 C 0.085866420 1.158554730 0.062742610 C29 C 0.120128530 0.680904360 0.603484420 C30 C 0.081181950 0.596258710 0.567478180 C31 C 0.039728700 0.672943070 0.375379850 C32 C 0.105783790 1.235702250 0.706530280 C33 C 0.111208470 1.299162830 0.799181550 C34 C 0.215341930 1.262184740 0.885314760 C35 C 0.374906410 0.849683280 0.537696690 C36 C 0.435766570 0.833648680 0.595562460 C37 C 0.436169380 0.945444310 0.746778470 H1 H 0.300044950 1.163475420 0.862855900 H2 H 0.103153240 1.113993650 0.538971760 H3 H 0.372649920 1.059341520 0.817307840 H4 H 0.260772290 0.887850000 0.440121600 H5 H 0.044606430 0.828363050 0.246415900 H6 H 0.190169960 0.845257000 0.657112110 H7 H 0.059784420 0.988014270 0.143622640 H8 H 0.223131910 1.191835800 0.433939700 H9 H 0.007253300 0.664610990 0.287949190 H10 H 0.151014720 0.682404710 0.692530990 H11 H 0.211441590 1.318333840 0.283104410 H12 H 0.050348810 1.118304110 -0.004125640 H13 H 0.083335480 1.270430120 -0.047779020 H14 H 0.014042650 0.540905520 0.421868670 H15 H 0.505724290 0.875985540 0.744017910 H16 H 0.462889460 0.980174090 0.828491060 H17 H 0.351974080 0.811693250 0.456556770 H18 H 0.173990170 1.351798250 0.952138850 H19 H 0.256583280 1.276086250 0.957917190 H20 H 0.062785360 1.226511950 0.637970670 N1 N 0.041901150 0.600205710 0.448785050 N2 N 0.103174400 1.245206370 0.033540300 N3 N 0.169367880 1.307186330 0.885954520 N4 N 0.462673700 0.886503580 0.701937700 O1 O 0.159819180 1.386734360 0.068912100 O2 O 0.077934410 0.524923330 0.623760010 O3 O 0.073742100 1.344743820 0.811706770 O4 O 0.465649280 0.782634230 0.565836140 #END data_SH1_01751 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.2597 _cell_length_b 11.8069 _cell_length_c 14.7849 _cell_angle_alpha 90.0 _cell_angle_beta 84.4041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365107700 1.124791260 0.808182250 C2 C 0.394482640 1.176649090 0.751302670 C3 C 0.421035000 1.096450280 0.740963990 C4 C 0.449703950 1.125478940 0.692435980 C5 C 0.453232970 1.235253130 0.652151510 C6 C 0.426613720 1.316413050 0.662266500 C7 C 0.396916310 1.281680280 0.714032010 C8 C 0.377722220 1.006427220 0.829217780 C9 C 0.410771390 0.992215070 0.788668740 C10 C 0.426758230 0.892454530 0.799080190 C11 C 0.410632170 0.802641590 0.850129170 C12 C 0.377370650 0.816334960 0.891136970 C13 C 0.361606080 0.923075340 0.878177270 C14 C 0.354068690 1.193657770 0.893624990 C15 C 0.320412330 1.227106110 0.892858040 C16 C 0.305619480 1.289434270 0.962995230 C17 C 0.323588910 1.321166190 1.036810700 C18 C 0.357470810 1.287799200 1.038048540 C19 C 0.371926360 1.222192440 0.962534370 C20 C 0.334158070 1.122450090 0.758563230 C21 C 0.308220640 1.183506800 0.810153430 C22 C 0.278363670 1.191969600 0.778102210 C23 C 0.272990190 1.140244660 0.693551240 C24 C 0.298979710 1.078655070 0.641255070 C25 C 0.329979830 1.072189480 0.677996930 C26 C 0.293518470 1.028887000 0.559442340 C27 C 0.262839980 1.034422790 0.521788370 C28 C 0.243271130 1.146157310 0.657889100 C29 C 0.374652230 1.318968450 1.109868840 C30 C 0.360684590 1.384240180 1.185598740 C31 C 0.309843170 1.384166310 1.109548380 C32 C 0.430287890 1.422508850 0.622983980 C33 C 0.459651950 1.458593870 0.571242060 C34 C 0.481695240 1.269127510 0.602352960 C35 C 0.361975990 0.728813040 0.940437680 C36 C 0.377267340 0.622003160 0.954069160 C37 C 0.425642300 0.699918230 0.862833060 H1 H 0.470014950 1.066787950 0.683669970 H2 H 0.376803230 1.341091040 0.722286520 H3 H 0.451586020 0.879640500 0.769306950 H4 H 0.336800700 0.934822430 0.908268000 H5 H 0.280369810 1.315628670 0.964038610 H6 H 0.397171540 1.196554290 0.962289330 H7 H 0.258480560 1.237354010 0.815548560 H8 H 0.349646420 1.026591800 0.639937660 H9 H 0.284765650 1.412629260 1.114224090 H10 H 0.399880030 1.294563000 1.111454440 H11 H 0.312696850 0.982856020 0.519986120 H12 H 0.222573150 1.190292130 0.692253020 H13 H 0.217057040 1.101474080 0.552561480 H14 H 0.317060760 1.458977970 1.231077790 H15 H 0.421068090 0.541937430 0.920145070 H16 H 0.450376610 0.682374410 0.834728720 H17 H 0.337223310 0.738130040 0.971237860 H18 H 0.505274460 1.397025380 0.528848270 H19 H 0.502743530 1.214153260 0.591377290 H20 H 0.410627150 1.483545280 0.630098260 N1 N 0.327324030 1.412814650 1.178079980 N2 N 0.238903630 1.096706720 0.578176560 N3 N 0.484338060 1.372930090 0.565215150 N4 N 0.409885390 0.616894160 0.911173360 O1 O 0.255241470 0.994086530 0.450732980 O2 O 0.373390100 1.416495690 1.252289980 O3 O 0.465647580 1.549444450 0.533707260 O4 O 0.366167930 0.539253600 0.995971850 #END data_SH1_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 13.2826 _cell_length_b 25.1721 _cell_length_c 28.1005 _cell_angle_alpha 90.0 _cell_angle_beta 154.6182 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.946659110 0.392171150 0.334757220 C2 C 0.865082480 0.449882630 0.294165720 C3 C 0.635257820 0.456877670 0.216900420 C4 C 0.529124050 0.505526810 0.170387340 C5 C 0.646491900 0.549259630 0.198558650 C6 C 0.877831830 0.542518540 0.276264140 C7 C 0.982055260 0.490470920 0.322964690 C8 C 0.738882630 0.366962000 0.272420050 C9 C 0.557987670 0.406103590 0.203590300 C10 C 0.356388830 0.392018660 0.140635930 C11 C 0.325826720 0.338532610 0.143336410 C12 C 0.507133800 0.298922240 0.212412920 C13 C 0.716196460 0.315780910 0.277155170 C14 C 1.002584700 0.364888920 0.311172900 C15 C 1.242403930 0.346125250 0.413332590 C16 C 1.329128030 0.320505840 0.411283700 C17 C 1.181610060 0.312424930 0.307834440 C18 C 0.940051690 0.331197430 0.204679120 C19 C 0.857168080 0.357955720 0.211330090 C20 C 1.180117620 0.386964180 0.461284080 C21 C 1.351116650 0.359644370 0.505251550 C22 C 1.572170990 0.350729910 0.616777430 C23 C 1.632834080 0.368544410 0.689334410 C24 C 1.461648350 0.396066840 0.645679680 C25 C 1.231193950 0.404464470 0.527574640 C26 C 1.522227040 0.413160950 0.716678990 C27 C 1.750643830 0.405171830 0.834421230 C28 C 1.853891330 0.360604350 0.802851940 C29 C 0.798663790 0.323162430 0.104938160 C30 C 0.878027270 0.296628360 0.096670810 C31 C 1.260163150 0.286747630 0.300888250 C32 C 0.989953700 0.585133390 0.302970520 C33 C 0.889034960 0.637213800 0.257346340 C34 C 0.547320110 0.599349530 0.153985070 C35 C 0.475776680 0.247232070 0.214428400 C36 C 0.268966190 0.229714720 0.150582420 C37 C 0.125418290 0.322088160 0.081335660 H1 H 0.356583420 0.511821460 0.112131210 H2 H 1.154508830 0.484700190 0.381071760 H3 H 0.217870220 0.420664400 0.088247500 H4 H 0.853290870 0.286784570 0.329157020 H5 H 1.508622480 0.306031470 0.486848100 H6 H 0.677505490 0.372233530 0.135248490 H7 H 1.703812410 0.330305140 0.651882120 H8 H 1.101240180 0.424914400 0.493530770 H9 H 1.437457230 0.271472010 0.373511670 H10 H 0.618618900 0.336974230 0.027687520 H11 H 1.396136230 0.433684420 0.685041770 H12 H 1.992161790 0.340483060 0.842472190 H13 H 2.068483410 0.371815820 0.952197450 H14 H 1.176528320 0.260846640 0.198122650 H15 H -0.046009460 0.259814660 0.039792710 H16 H -0.018458800 0.348922670 0.027609930 H17 H 0.609629150 0.217444010 0.265554760 H18 H 0.587772620 0.676325930 0.148920420 H19 H 0.375699810 0.607951730 0.095482280 H20 H 1.162164320 0.580544180 0.360714430 N1 N 1.117518770 0.279692790 0.202434190 N2 N 1.906128160 0.377797120 0.869148890 N3 N 0.661730260 0.639772210 0.181969410 N4 N 0.101378550 0.271512990 0.085492940 O1 O 1.823591700 0.418411770 0.904709280 O2 O 0.769898410 0.287345200 0.013868020 O3 O 0.970958740 0.677517370 0.274675580 O4 O 0.222219330 0.185459980 0.145757570 #END data_SH1_01753 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.9799 _cell_length_b 15.8133 _cell_length_c 28.5038 _cell_angle_alpha 90.0 _cell_angle_beta 134.5021 _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 0.171452540 0.249993210 0.921414900 C2 C 0.261973580 0.302186120 0.962921190 C3 C 0.240112320 0.390890100 0.946865610 C4 C 0.310843590 0.448879890 0.978269620 C5 C 0.406195070 0.421309140 1.026897040 C6 C 0.428732870 0.332134580 1.043316060 C7 C 0.351664850 0.273590450 1.008826890 C8 C 0.095575550 0.318363270 0.879946740 C9 C 0.138221420 0.400796790 0.896060800 C10 C 0.083060670 0.471025940 0.864694370 C11 C -0.016683520 0.462421260 0.816049760 C12 C -0.060101720 0.379657230 0.799574250 C13 C 0.001113340 0.307667840 0.834024160 C14 C 0.164395560 0.181657440 0.879928460 C15 C 0.153953750 0.099207240 0.896007620 C16 C 0.146386310 0.029003960 0.864622340 C17 C 0.148847730 0.037654630 0.815981860 C18 C 0.159333730 0.120436530 0.799538970 C19 C 0.167033150 0.192395390 0.834017970 C20 C 0.163888830 0.197764540 0.962880740 C21 C 0.153646900 0.109069650 0.946803950 C22 C 0.145703470 0.051049520 0.978182820 C23 C 0.147598660 0.078578390 1.026814610 C24 C 0.157884510 0.167742950 1.043251720 C25 C 0.165972950 0.226323050 1.008777750 C26 C 0.159648370 0.193729140 1.090433870 C27 C 0.151705960 0.136375660 1.125258110 C28 C 0.139870020 0.022626250 1.060105430 C29 C 0.161627900 0.128113480 0.752351830 C30 C 0.154078860 0.057246720 0.717530420 C31 C 0.141477370 -0.031213950 0.782684680 C32 C 0.521315760 0.306105090 1.090482140 C33 C 0.598937420 0.363421530 1.125314790 C34 C 0.480534360 0.477226060 1.060196550 C35 C -0.156771960 0.372027220 0.752390650 C36 C -0.218821810 0.442924850 0.717592910 C37 C -0.075865100 0.531319560 0.782780490 H1 H 0.296287930 0.515864980 0.967107200 H2 H 0.367136770 0.206837860 1.020430950 H3 H 0.113354980 0.533652040 0.875900230 H4 H -0.030016320 0.245442430 0.822381270 H5 H 0.138488750 -0.033634670 0.875803390 H6 H 0.174903590 0.254633370 0.822405890 H7 H 0.137940950 -0.015929260 0.967005360 H8 H 0.173682390 0.293071340 1.020386840 H9 H 0.133471720 -0.095174540 0.791801230 H10 H 0.169401110 0.189435170 0.739744560 H11 H 0.167276830 0.259942200 1.103035980 H12 H 0.131991480 -0.044876580 1.050991230 H13 H 0.136190180 0.008864950 1.129780870 H14 H 0.138565660 -0.072009500 0.713009950 H15 H -0.212274140 0.572179810 0.713118390 H16 H -0.049589430 0.595268630 0.791921370 H17 H -0.189795950 0.310720880 0.739761260 H18 H 0.623568770 0.490920210 1.129858650 H19 H 0.470221970 0.544732160 1.051095020 H20 H 0.538855020 0.239885260 1.103071990 N1 N 0.144006210 -0.021216690 0.737153390 N2 N 0.141886860 0.050290940 1.105633130 N3 N 0.569556000 0.449519600 1.105709590 N4 N -0.169459260 0.521367370 0.737251770 O1 O 0.152353400 0.151916210 1.167566280 O2 O 0.155220060 0.056367480 0.675231620 O3 O 0.682895750 0.347840130 1.167612600 O4 O -0.304554180 0.443842710 0.675286380 #END data_SH1_01754 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2847 _cell_length_b 17.2913 _cell_length_c 19.5693 _cell_angle_alpha 90.0 _cell_angle_beta 65.3362 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.863710480 0.350626070 0.794750930 C2 C 0.993233570 0.329799810 0.779363570 C3 C 1.069833030 0.337525060 0.700179640 C4 C 1.189362210 0.321703990 0.674074250 C5 C 1.237891810 0.297556800 0.725411380 C6 C 1.161344410 0.289656090 0.805185340 C7 C 1.036049820 0.307025220 0.829833660 C8 C 0.874532390 0.371064340 0.715902200 C9 C 0.997150180 0.362797650 0.661320720 C10 C 1.026875050 0.378204980 0.587204320 C11 C 0.936233790 0.402458320 0.564141030 C12 C 0.812632990 0.410905010 0.618759700 C13 C 0.785978090 0.393956910 0.696141780 C14 C 0.774618000 0.285010240 0.832141990 C15 C 0.682385050 0.310790060 0.902817220 C16 C 0.593457170 0.261199730 0.945573530 C17 C 0.592297620 0.183987230 0.920010320 C18 C 0.684828090 0.157635770 0.848934470 C19 C 0.776519540 0.212119970 0.806002440 C20 C 0.812476950 0.416633320 0.851606520 C21 C 0.705569660 0.391386630 0.914737500 C22 C 0.645287840 0.441378290 0.972225220 C23 C 0.688531980 0.518481390 0.969497280 C24 C 0.796067290 0.544300780 0.906138090 C25 C 0.856277520 0.489408840 0.847014910 C26 C 0.837190780 0.619095190 0.904057380 C27 C 0.778494190 0.674531070 0.962357840 C28 C 0.631111900 0.571479840 1.026109420 C29 C 0.682865900 0.082739900 0.824693450 C30 C 0.592372030 0.027700420 0.866640240 C31 C 0.504467760 0.131379010 0.960981990 C32 C 1.209252370 0.266221470 0.854423660 C33 C 1.333691290 0.248679970 0.830946070 C34 C 1.358159460 0.280785540 0.702088790 C35 C 0.725541690 0.434436170 0.595828210 C36 C 0.750351770 0.451557930 0.519086980 C37 C 0.961256820 0.418816410 0.489899940 H1 H 1.248801690 0.327057640 0.614867520 H2 H 0.977607340 0.301458940 0.889128230 H3 H 1.118310970 0.372442550 0.545103050 H4 H 0.694286110 0.399932740 0.737662470 H5 H 0.523151230 0.279138200 0.998867260 H6 H 0.846265890 0.193489870 0.752856300 H7 H 0.564777920 0.423841490 1.020271410 H8 H 0.936610090 0.507644110 0.799314370 H9 H 0.432141350 0.146054030 1.014510390 H10 H 0.751305690 0.062549070 0.771877360 H11 H 0.917138470 0.638895140 0.857160500 H12 H 0.550473470 0.557211290 1.075363610 H13 H 0.631187310 0.682076020 1.063799700 H14 H 0.440912650 0.020950780 0.965946060 H15 H 0.893337570 0.453380650 0.415292750 H16 H 1.050817360 0.414066660 0.445500960 H17 H 0.633281420 0.440904220 0.636025810 H18 H 1.489579390 0.246019900 0.734047570 H19 H 1.421620160 0.285112650 0.643736690 H20 H 1.153065650 0.260159880 0.913905690 N1 N 0.505589280 0.059101060 0.935567180 N2 N 0.673808010 0.643641710 1.022077180 N3 N 1.401373120 0.258183850 0.751625390 N4 N 0.874205650 0.441531740 0.469797330 O1 O 0.806341390 0.741619330 0.966560390 O2 O 0.581598400 -0.039435550 0.850980620 O3 O 1.385680890 0.227646810 0.869033430 O4 O 0.681296480 0.472624760 0.492460330 #END data_SH1_01755 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 18.0254 _cell_length_b 16.5784 _cell_length_c 23.5457 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202164670 0.046722320 0.612799190 C2 C 0.137689830 0.107057040 0.611396810 C3 C 0.140187570 0.154147330 0.559798120 C4 C 0.087590980 0.211769520 0.549882400 C5 C 0.030335390 0.225091470 0.590728800 C6 C 0.027465090 0.177925740 0.642757350 C7 C 0.084170830 0.117960030 0.651180080 C8 C 0.241741970 0.064391230 0.556495700 C9 C 0.203899150 0.128018140 0.526178500 C10 C 0.230020460 0.153353470 0.474723510 C11 C 0.294751450 0.116634770 0.451195250 C12 C 0.333129990 0.052563560 0.481465800 C13 C 0.303378610 0.028074220 0.535521360 C14 C 0.252469720 0.056638750 0.664865730 C15 C 0.255427540 -0.017677540 0.696838520 C16 C 0.297296890 -0.022138240 0.745092450 C17 C 0.337978940 0.046913600 0.763637690 C18 C 0.335271620 0.121912820 0.731672450 C19 C 0.290337460 0.123482340 0.681139930 C20 C 0.176737280 -0.041198830 0.618443160 C21 C 0.209051780 -0.077586150 0.668413590 C22 C 0.193618910 -0.156068800 0.681548690 C23 C 0.145490870 -0.201722770 0.645676630 C24 C 0.112765470 -0.165503920 0.595312080 C25 C 0.130787670 -0.082633290 0.583346100 C26 C 0.066218330 -0.210252320 0.560861310 C27 C 0.047635870 -0.292778960 0.572080640 C28 C 0.127958370 -0.281342700 0.656940100 C29 C 0.374887000 0.188431940 0.750002380 C30 C 0.419893290 0.188023500 0.800175950 C31 C 0.381246420 0.045791680 0.812134310 C32 C -0.028218970 0.191318510 0.682040400 C33 C -0.085117250 0.250714880 0.674403230 C34 C -0.024289720 0.282598540 0.582889150 C35 C 0.395770920 0.017403050 0.458297050 C36 C 0.426196880 0.040966220 0.404567990 C37 C 0.323609560 0.139891620 0.399296480 H1 H 0.088231910 0.247946890 0.511464760 H2 H 0.082912040 0.082208360 0.689733450 H3 H 0.202612160 0.201026550 0.451101140 H4 H 0.331269330 -0.019616760 0.558704980 H5 H 0.300446140 -0.077242950 0.769867750 H6 H 0.287645330 0.178898500 0.656761900 H7 H 0.217180760 -0.184803670 0.718835020 H8 H 0.106899090 -0.054622570 0.545962430 H9 H 0.386472230 -0.007482720 0.838501270 H10 H 0.373255720 0.244539140 0.726519490 H11 H 0.041570540 -0.183871400 0.523277090 H12 H 0.149825410 -0.313101290 0.693518730 H13 H 0.069962980 -0.381131510 0.631036410 H14 H 0.450485410 0.110292740 0.864160470 H15 H 0.405346260 0.121711230 0.340140420 H16 H 0.298598800 0.187108850 0.373872790 H17 H 0.424749720 -0.030328720 0.480478070 H18 H -0.117277120 0.336096420 0.615940760 H19 H -0.026423170 0.320431380 0.545392670 H20 H -0.030863990 0.156545300 0.720900300 N1 N 0.418937460 0.111653730 0.828582180 N2 N 0.082509280 -0.322845170 0.622458330 N3 N -0.077487800 0.293843790 0.622033390 N4 N 0.384587550 0.104287790 0.378179610 O1 O 0.007495990 -0.337921390 0.544906640 O2 O 0.456999660 0.242653050 0.820334290 O3 O -0.136652200 0.267739360 0.705912180 O4 O 0.480762160 0.014466360 0.380082950 #END data_SH1_01756 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7159 _cell_length_b 13.3258 _cell_length_c 25.5704 _cell_angle_alpha 90.0 _cell_angle_beta 119.2606 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441268330 0.899590760 0.300246720 C2 C 0.590223020 0.911544800 0.329897090 C3 C 0.634399450 0.989725940 0.374732150 C4 C 0.764402360 1.012841840 0.406728970 C5 C 0.855996330 0.959391040 0.395587610 C6 C 0.812252610 0.880607370 0.350534000 C7 C 0.674275290 0.859126900 0.318056120 C8 C 0.405113010 0.979291520 0.332936210 C9 C 0.521051860 1.031205080 0.376596030 C10 C 0.511006960 1.105567390 0.410896680 C11 C 0.385567480 1.131526520 0.403327750 C12 C 0.268448460 1.079603580 0.359473480 C13 C 0.284300660 1.001847190 0.324456810 C14 C 0.371339690 0.914167700 0.232064640 C15 C 0.296588210 0.825672810 0.202170320 C16 C 0.226393690 0.822631260 0.141018140 C17 C 0.227403630 0.907230520 0.106974070 C18 C 0.302405130 0.996558130 0.136754170 C19 C 0.374701940 0.995976780 0.201260360 C20 C 0.398425260 0.793340730 0.306093550 C21 C 0.313177340 0.751684650 0.247500650 C22 C 0.263481530 0.657222390 0.242356130 C23 C 0.296276030 0.600142450 0.295105320 C24 C 0.382012870 0.641576670 0.354227230 C25 C 0.431767760 0.741423590 0.357214880 C26 C 0.413168470 0.585654750 0.405026310 C27 C 0.364620090 0.486182420 0.402947410 C28 C 0.248814350 0.504195310 0.292536790 C29 C 0.302708220 1.078082410 0.103360060 C30 C 0.231391860 1.080047330 0.039144400 C31 C 0.158156770 0.908261630 0.045005060 C32 C 0.901772160 0.829309720 0.340092150 C33 C 1.039436240 0.849629410 0.371955510 C34 C 0.988649480 0.979669780 0.426629860 C35 C 0.147436870 1.105323920 0.352505150 C36 C 0.129727820 1.182483830 0.386934000 C37 C 0.369687360 1.206148630 0.436817880 H1 H 0.800085000 1.071238230 0.440647640 H2 H 0.639867050 0.800608610 0.284288770 H3 H 0.596584820 1.145698540 0.443999950 H4 H 0.198045990 0.962314100 0.291531650 H5 H 0.169458990 0.757062110 0.117485960 H6 H 0.431209010 1.061936610 0.224240980 H7 H 0.199245660 0.624220500 0.198871840 H8 H 0.495837010 0.773552090 0.400926250 H9 H 0.099676550 0.844994890 0.019157540 H10 H 0.358196850 1.144934750 0.125084320 H11 H 0.476895710 0.615789140 0.449242820 H12 H 0.184396910 0.467488740 0.250412760 H13 H 0.246100010 0.381974180 0.340591270 H14 H 0.109869340 0.988994750 -0.031257690 H15 H 0.239773390 1.283768050 0.453475100 H16 H 0.451531250 1.248670820 0.470468660 H17 H 0.059656610 1.067147180 0.319993210 H18 H 1.169600650 0.943550870 0.438168110 H19 H 1.029791220 1.037084690 0.460950620 H20 H 0.870244000 0.770539120 0.306662570 N1 N 0.160872720 0.988895480 0.014120990 N2 N 0.281300570 0.452204480 0.342892940 N3 N 1.072607080 0.928199380 0.415216480 N4 N 0.250497290 1.228996790 0.428755430 O1 O 0.385305600 0.430136970 0.444484670 O2 O 0.224433010 1.147234650 0.005189050 O3 O 1.126964750 0.809525660 0.366606750 O4 O 0.028487080 1.211449690 0.384694950 #END data_SH1_01757 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9317 _cell_length_b 11.2194 _cell_length_c 32.4006 _cell_angle_alpha 90.0 _cell_angle_beta 89.3633 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775637200 0.273456830 0.399402060 C2 C 0.726679390 0.205677990 0.361941970 C3 C 0.715406120 0.080212390 0.371288850 C4 C 0.673237260 0.003158420 0.342068220 C5 C 0.640506870 0.047327340 0.302362250 C6 C 0.651605710 0.173492610 0.292733410 C7 C 0.696483400 0.250955380 0.324586940 C8 C 0.791116580 0.173300250 0.431133790 C9 C 0.754855310 0.060387290 0.413658140 C10 C 0.761424220 -0.041159380 0.436787700 C11 C 0.804214660 -0.034942630 0.478210140 C12 C 0.840868620 0.078387640 0.496005600 C13 C 0.832234870 0.182749220 0.470353580 C14 C 0.894527610 0.341498310 0.390198190 C15 C 0.878658020 0.466874290 0.398920650 C16 C 0.973740410 0.544125230 0.392828070 C17 C 1.088513330 0.500243320 0.377837450 C18 C 1.105162130 0.374168950 0.368993900 C19 C 1.002147700 0.296494590 0.375925450 C20 C 0.690201890 0.373358020 0.414326270 C21 C 0.753540930 0.486384040 0.413693680 C22 C 0.694031530 0.587744440 0.425852930 C23 C 0.569231100 0.581227760 0.439139870 C24 C 0.504891990 0.467783900 0.439859590 C25 C 0.571692210 0.363621280 0.426753080 C26 C 0.384021510 0.462464060 0.452777690 C27 C 0.316043390 0.565145180 0.465926780 C28 C 0.504558000 0.680953400 0.451763160 C29 C 1.216698540 0.332596410 0.354489030 C30 C 1.320241340 0.408523230 0.347398510 C31 C 1.187815870 0.574389030 0.371119690 C32 C 0.619669480 0.215338580 0.254181010 C33 C 0.574850920 0.139625350 0.222093100 C34 C 0.597348170 -0.026617630 0.271634490 C35 C 0.882168780 0.083422140 0.536154750 C36 C 0.891396490 -0.019460700 0.562150040 C37 C 0.812733990 -0.134861370 0.503006450 H1 H 0.663925970 -0.091473460 0.348314890 H2 H 0.705357310 0.345317860 0.317961320 H3 H 0.734735250 -0.127063660 0.424385910 H4 H 0.859177950 0.268042750 0.483103260 H5 H 0.964180100 0.638696860 0.399141670 H6 H 1.012864210 0.202196710 0.369496720 H7 H 0.739542420 0.673727460 0.425664060 H8 H 0.525195750 0.278245130 0.427089280 H9 H 1.183589090 0.669453230 0.376881540 H10 H 1.230054740 0.238927620 0.347813840 H11 H 0.335291080 0.378480060 0.453429880 H12 H 0.545249660 0.769014720 0.452213490 H13 H 0.340539390 0.745717180 0.473294910 H14 H 1.366968130 0.585621450 0.352165710 H15 H 0.859262520 -0.200041560 0.559810380 H16 H 0.787402010 -0.222856430 0.492276870 H17 H 0.909673440 0.167319390 0.549694830 H18 H 0.535711140 -0.037438620 0.212234170 H19 H 0.586179460 -0.121730460 0.276119640 H20 H 0.627578850 0.309075150 0.246697540 N1 N 1.294721680 0.530667360 0.357000180 N2 N 0.387208890 0.672212230 0.464104870 N3 N 0.567246750 0.017369440 0.234557590 N4 N 0.853302910 -0.126395540 0.541870660 O1 O 0.209814810 0.571185110 0.477875160 O2 O 1.422393370 0.382062200 0.334750520 O3 O 0.544052960 0.166342420 0.187156700 O4 O 0.926281450 -0.025756990 0.597778060 #END data_SH1_01758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5943 _cell_length_b 17.2783 _cell_length_c 16.6233 _cell_angle_alpha 90.0 _cell_angle_beta 75.7515 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.614886620 0.803652150 0.916531100 C2 C 0.647177190 0.719588090 0.928273960 C3 C 0.739177470 0.696943070 0.861758880 C4 C 0.781354800 0.623960440 0.860114690 C5 C 0.734039520 0.570399620 0.924362430 C6 C 0.641435270 0.592782390 0.991508370 C7 C 0.600056900 0.670338830 0.990387640 C8 C 0.698266260 0.826586200 0.836212250 C9 C 0.770465860 0.762463000 0.805389350 C10 C 0.851303130 0.770435370 0.734099770 C11 C 0.863902690 0.842333810 0.690422390 C12 C 0.791540030 0.907125320 0.721072460 C13 C 0.707683070 0.895753430 0.796442490 C14 C 0.495591800 0.812460380 0.911308830 C15 C 0.437310890 0.864247880 0.975330070 C16 C 0.329298540 0.880279490 0.981911090 C17 C 0.274603860 0.845625970 0.925267450 C18 C 0.332737410 0.793450420 0.860670880 C19 C 0.446432740 0.778445060 0.856380050 C20 C 0.618512390 0.855962070 0.990348090 C21 C 0.512578230 0.890883360 1.023730600 C22 C 0.497560870 0.939823960 1.090117100 C23 C 0.586972990 0.956158150 1.126161690 C24 C 0.693826440 0.921225460 1.092895070 C25 C 0.705383270 0.870087430 1.022899220 C26 C 0.779870050 0.937426420 1.128275780 C27 C 0.769937140 0.988153180 1.197945730 C28 C 0.576398940 1.005220870 1.193403600 C29 C 0.278996760 0.760201790 0.806127010 C30 C 0.165898810 0.774432520 0.809431960 C31 C 0.165412740 0.859810990 0.929056540 C32 C 0.596216760 0.540459580 1.053419400 C33 C 0.636265660 0.463043300 1.055581650 C34 C 0.773404810 0.495823290 0.925790310 C35 C 0.804455430 0.976509640 0.678299540 C36 C 0.887411530 0.988914760 0.603203420 C37 C 0.944277920 0.853621390 0.617990140 H1 H 0.850415800 0.605523370 0.810846200 H2 H 0.531036250 0.688052700 1.039965060 H3 H 0.906600170 0.723160420 0.709648400 H4 H 0.652955400 0.943429230 0.820229330 H5 H 0.283677550 0.918974390 1.029448770 H6 H 0.491103710 0.739676330 0.808611780 H7 H 0.418811150 0.966794660 1.116350290 H8 H 0.784481430 0.843514500 0.997256570 H9 H 0.115856560 0.897899040 0.975151620 H10 H 0.321512600 0.721293040 0.757822490 H11 H 0.859730160 0.911730330 1.103993230 H12 H 0.499812350 1.033733900 1.222128710 H13 H 0.653422930 1.055543160 1.275322320 H14 H 0.036039330 0.837127440 0.878187660 H15 H 1.013348530 0.929637070 0.525174240 H16 H 1.001720080 0.808531990 0.590723470 H17 H 0.751035670 1.025093110 0.700578390 H18 H 0.756653570 0.392137210 0.987557450 H19 H 0.842083370 0.474262300 0.878283280 H20 H 0.527282440 0.556532210 1.103677910 N1 N 0.116040930 0.826414910 0.874952760 N2 N 0.661908760 1.019539930 1.226069780 N3 N 0.727289600 0.446649520 0.987005230 N4 N 0.954256560 0.921885670 0.578191340 O1 O 0.839642070 1.006608980 1.234088490 O2 O 0.110259670 0.748538070 0.764954690 O3 O 0.603167190 0.412195250 1.106685570 O4 O 0.906430410 1.047188450 0.560435540 #END data_SH1_01759 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.324 _cell_length_b 30.4383 _cell_length_c 14.8407 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.992278220 0.332857240 0.626042150 C2 C 1.030940820 0.361938480 0.691762070 C3 C 1.015246290 0.350375190 0.783706070 C4 C 1.044372770 0.372329780 0.853371500 C5 C 1.090269700 0.406667330 0.834749350 C6 C 1.106309310 0.418485320 0.742380200 C7 C 1.074287050 0.394353060 0.671411580 C8 C 0.952833140 0.303456940 0.690274990 C9 C 0.967421730 0.314563060 0.782795780 C10 C 0.937460120 0.292268720 0.851335210 C11 C 0.891791830 0.258031250 0.830965900 C12 C 0.876865670 0.246672140 0.738006620 C13 C 0.909737140 0.271150010 0.668275470 C14 C 0.948884130 0.359096790 0.560835350 C15 C 0.966442900 0.349229760 0.468692910 C16 C 0.933739640 0.369138280 0.399418330 C17 C 0.882259470 0.399654350 0.418646910 C18 C 0.864314280 0.409744610 0.511219570 C19 C 0.900275660 0.387894990 0.581758440 C20 C 1.036471950 0.306941320 0.561296060 C21 C 1.020077640 0.317294340 0.468974850 C22 C 1.053645500 0.297745580 0.400046230 C23 C 1.104871790 0.267121480 0.419810950 C24 C 1.121643960 0.256539360 0.512564540 C25 C 1.084800960 0.278021630 0.582724280 C26 C 1.171347450 0.226838220 0.530964440 C27 C 1.208551970 0.205137700 0.462057130 C28 C 1.140445700 0.246379630 0.352726240 C29 C 0.814377560 0.439346230 0.529101190 C30 C 0.778046290 0.461413200 0.459810910 C31 C 0.847527070 0.420746640 0.351196050 C32 C 1.150821510 0.451795900 0.725088100 C33 C 1.183174720 0.476176860 0.794812900 C34 C 1.121191350 0.429970920 0.902615560 C35 C 0.832564610 0.213455510 0.719019320 C36 C 0.799373420 0.188737640 0.787495060 C37 C 0.860050520 0.234401120 0.897637110 H1 H 1.033425210 0.364275930 0.923022900 H2 H 1.085648600 0.402712180 0.602109800 H3 H 0.947569320 0.299975200 0.921388080 H4 H 0.899214240 0.263136510 0.598555430 H5 H 0.945985330 0.362295010 0.329628090 H6 H 0.887576520 0.395015700 0.651206450 H7 H 1.042283340 0.304958940 0.330132820 H8 H 1.096621740 0.270529720 0.652298700 H9 H 0.857599690 0.415197970 0.280399600 H10 H 0.800633420 0.447084410 0.597761040 H11 H 1.184220930 0.218732500 0.599762410 H12 H 1.131267890 0.252303760 0.281829400 H13 H 1.214197540 0.202678020 0.323708340 H14 H 0.774146270 0.464604440 0.321411840 H15 H 0.794289420 0.185221700 0.925788980 H16 H 0.868208960 0.240656860 0.968647330 H17 H 0.821108380 0.204742170 0.650064080 H18 H 1.186580230 0.479015810 0.933270150 H19 H 1.112177630 0.423366200 0.973298260 H20 H 1.163105980 0.460849560 0.656585960 N1 N 0.799324960 0.449303550 0.371241870 N2 N 1.188388650 0.217713780 0.373272570 N3 N 1.164161310 0.462119130 0.883138010 N4 N 0.817320910 0.202355950 0.876524130 O1 O 1.253173520 0.178529270 0.470191910 O2 O 0.733334170 0.487985000 0.467480020 O3 O 1.223040260 0.506022900 0.787669650 O4 O 0.759598350 0.158937450 0.778834990 #END data_SH1_01760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3465 _cell_length_b 34.795 _cell_length_c 23.0173 _cell_angle_alpha 90.0 _cell_angle_beta 27.2258 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535524000 0.624531330 0.248102210 C2 C 0.524332820 0.631078550 0.188045450 C3 C 0.739908310 0.627729650 0.051511890 C4 C 0.767324260 0.632548170 -0.021070710 C5 C 0.582091510 0.640891840 0.038732690 C6 C 0.364621740 0.644303100 0.176101450 C7 C 0.344496160 0.638968250 0.248269850 C8 C 0.780494530 0.617088010 0.131287950 C9 C 0.896762730 0.619160250 0.016757650 C10 C 1.117977540 0.613389440 -0.098763700 C11 C 1.233069140 0.605319840 -0.105498950 C12 C 1.117138110 0.603190110 0.009372440 C13 C 0.884146970 0.609494580 0.128703110 C14 C 0.447701110 0.658526810 0.328825210 C15 C 0.270424860 0.646159270 0.457366180 C16 C 0.168079280 0.672019450 0.545585780 C17 C 0.237311770 0.711217380 0.509987290 C18 C 0.415628840 0.723872980 0.380788580 C19 C 0.518036120 0.695507100 0.291449850 C20 C 0.389526800 0.591429200 0.344259810 C21 C 0.234796980 0.605073340 0.466818790 C22 C 0.088421090 0.580169250 0.566722210 C23 C 0.089395250 0.540700430 0.549235650 C24 C 0.244649540 0.526760830 0.426157330 C25 C 0.395459370 0.554153060 0.323975230 C26 C 0.244184030 0.488479800 0.410251010 C27 C 0.095369670 0.460799450 0.510798110 C28 C -0.055046930 0.514247290 0.647004640 C29 C 0.481410970 0.761901610 0.347303400 C30 C 0.381484820 0.790539710 0.434878280 C31 C 0.139632840 0.738601460 0.595348980 C32 C 0.186329600 0.652395760 0.233061610 C33 C 0.203139110 0.657799600 0.162830930 C34 C 0.600341390 0.646048660 -0.030054730 C35 C 1.230169090 0.595353580 0.001788910 C36 C 1.461982360 0.589000470 -0.116078530 C37 C 1.456856370 0.599241290 -0.219825010 H1 H 0.927509800 0.630180580 -0.123791590 H2 H 0.183571460 0.641404200 0.350825710 H3 H 1.209117190 0.614789630 -0.186186630 H4 H 0.794966210 0.608019730 0.215364120 H5 H 0.034511420 0.663461140 0.642752900 H6 H 0.651284620 0.704420490 0.194667270 H7 H -0.029462980 0.589695250 0.659727360 H8 H 0.512440880 0.544274370 0.231511980 H9 H 0.005733420 0.731715510 0.693483690 H10 H 0.613967380 0.771617830 0.251397040 H11 H 0.359046440 0.477809510 0.319040240 H12 H -0.176178370 0.522115240 0.741750060 H13 H -0.156885560 0.458113590 0.700006970 H14 H 0.135634580 0.795143030 0.622391070 H15 H 1.724840790 0.587289470 -0.307498470 H16 H 1.556147610 0.600291760 -0.310011210 H17 H 1.145446660 0.593705130 0.086709020 H18 H 0.438161260 0.657608180 -0.022422980 H19 H 0.755955570 0.644021080 -0.132719770 H20 H 0.023765680 0.654993850 0.335228020 N1 N 0.208128590 0.775277330 0.559239220 N2 N -0.050473800 0.477290110 0.627856460 N3 N 0.423277840 0.653875380 0.028708120 N4 N 1.560900180 0.591698250 -0.223342820 O1 O 0.079893290 0.426532670 0.507921850 O2 O 0.425378970 0.824697460 0.416247730 O3 O 0.058311050 0.664995890 0.202524810 O4 O 1.578375730 0.581919750 -0.134262500 #END data_SH1_01761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.0524 _cell_length_b 23.8916 _cell_length_c 22.7746 _cell_angle_alpha 90.0 _cell_angle_beta 110.9915 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.680895440 0.172624380 0.973397660 C2 C 0.686866890 0.158734750 0.908639980 C3 C 0.657720390 0.208172300 0.869524000 C4 C 0.657669750 0.205145850 0.809621450 C5 C 0.686508700 0.152963990 0.786019330 C6 C 0.715941140 0.103031460 0.825117590 C7 C 0.714741020 0.108440900 0.887880990 C8 C 0.645225360 0.235267440 0.967080260 C9 C 0.632231250 0.255036680 0.905310170 C10 C 0.600692770 0.309913720 0.889624900 C11 C 0.580746130 0.347465300 0.934549340 C12 C 0.593656480 0.327866700 0.996809680 C13 C 0.627014660 0.269671210 1.010998940 C14 C 0.571755630 0.137352100 0.989948740 C15 C 0.640924590 0.106949770 1.047736330 C16 C 0.562910440 0.072773590 1.071157600 C17 C 0.413058040 0.067334740 1.038246550 C18 C 0.342710840 0.097807690 0.980059920 C19 C 0.429675360 0.133257860 0.957366450 C20 C 0.819757250 0.159133840 1.027916330 C21 C 0.792785590 0.120285820 1.070984100 C22 C 0.902407920 0.102584830 1.123129780 C23 C 1.043335280 0.122669520 1.134726540 C24 C 1.071288360 0.161774990 1.091589600 C25 C 0.952144280 0.179140120 1.037352750 C26 C 1.208177260 0.180962610 1.103257780 C27 C 1.328072680 0.164154200 1.156966680 C28 C 1.158228570 0.106146450 1.186732980 C29 C 0.197521380 0.092245560 0.948558620 C30 C 0.109237150 0.057170150 0.970407020 C31 C 0.328933480 0.033357180 1.059801500 C32 C 0.743724230 0.052700780 0.801797490 C33 C 0.745376490 0.046502330 0.739472740 C34 C 0.687813370 0.147493680 0.725776960 C35 C 0.574142880 0.364584410 1.039968420 C36 C 0.540892390 0.422630090 1.026705510 C37 C 0.548671240 0.403408420 0.921206630 H1 H 0.636094870 0.241666800 0.779294110 H2 H 0.736468880 0.071645450 0.917714880 H3 H 0.590353090 0.325807770 0.843547340 H4 H 0.637053580 0.254306460 1.057196410 H5 H 0.612310860 0.049483800 1.114464660 H6 H 0.379053670 0.156301930 0.914043100 H7 H 0.884965150 0.073425460 1.156203670 H8 H 0.970970650 0.208291850 1.004670070 H9 H 0.372400530 0.009157280 1.102712760 H10 H 0.144122610 0.114743710 0.905216610 H11 H 1.230135510 0.210073970 1.071449800 H12 H 1.147171760 0.077150530 1.221290480 H13 H 1.373208940 0.113377430 1.234675940 H14 H 0.127402050 0.004049920 1.044007440 H15 H 0.506991650 0.478702280 0.954198880 H16 H 0.537054180 0.421573900 0.876033480 H17 H 0.583512350 0.350425530 1.086435030 H18 H 0.716003930 0.094258190 0.660614600 H19 H 0.667046820 0.182487740 0.693455100 H20 H 0.765764630 0.015288020 0.830507970 N1 N 0.188197670 0.029037020 1.027878050 N2 N 1.289676740 0.125708200 1.196464660 N3 N 0.715265490 0.097881020 0.704802390 N4 N 0.530482300 0.437791130 0.964378800 O1 O 1.452729360 0.178217390 1.172000600 O2 O -0.019026660 0.049032630 0.946727220 O3 O 0.768386870 0.004510360 0.713990350 O4 O 0.521473020 0.458688170 1.060825440 #END data_SH1_01762 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 45.9118 _cell_length_b 45.9118 _cell_length_c 8.701 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355825080 0.240720500 0.508039120 C2 C 0.385858160 0.230739100 0.564458700 C3 C 0.407029720 0.253686580 0.543665150 C4 C 0.435325560 0.249374880 0.586521770 C5 C 0.443801710 0.222125410 0.651767410 C6 C 0.422612770 0.198929210 0.673049460 C7 C 0.393083220 0.204568790 0.626038770 C8 C 0.362108720 0.271815330 0.452810040 C9 C 0.392486840 0.278839620 0.475308530 C10 C 0.402813550 0.305606060 0.433711900 C11 C 0.383441790 0.326518940 0.368090790 C12 C 0.352839720 0.319602990 0.345101380 C13 C 0.343049350 0.291103590 0.390827430 C14 C 0.343093780 0.221078840 0.382279690 C15 C 0.315221860 0.209603150 0.430004030 C16 C 0.300019810 0.191498050 0.334683890 C17 C 0.311825970 0.184024980 0.188068880 C18 C 0.339864890 0.195493630 0.139255930 C19 C 0.355012920 0.214475060 0.243915070 C20 C 0.332242130 0.239244160 0.632641390 C21 C 0.308577460 0.220725510 0.583311620 C22 C 0.285165560 0.216361670 0.677416160 C23 C 0.284251470 0.230178980 0.824358920 C24 C 0.307988800 0.248847270 0.874781710 C25 C 0.332151470 0.252741260 0.771358190 C26 C 0.306887720 0.262122260 1.017327440 C27 C 0.283030220 0.258505460 1.121812450 C28 C 0.261105950 0.226524480 0.924232610 C29 C 0.351101030 0.188120780 -0.002979160 C30 C 0.336348820 0.169264850 -0.108667530 C31 C 0.297382330 0.165806720 0.087011300 C32 C 0.431051610 0.172620170 0.736332340 C33 C 0.460331270 0.166605520 0.783790150 C34 C 0.472130450 0.216572870 0.697148280 C35 C 0.334263290 0.340015920 0.281464700 C36 C 0.343605680 0.368483400 0.235257380 C37 C 0.392711600 0.353928860 0.323917080 H1 H 0.451645420 0.266260040 0.572114780 H2 H 0.376983650 0.187523310 0.641049390 H3 H 0.425534370 0.311420720 0.449409670 H4 H 0.320299220 0.285559650 0.374542210 H5 H 0.279042130 0.182587000 0.367816560 H6 H 0.375953770 0.223233470 0.209471560 H7 H 0.267112720 0.202555190 0.643069080 H8 H 0.350049980 0.266591070 0.807015150 H9 H 0.276394930 0.156285090 0.113911950 H10 H 0.371950200 0.196539550 -0.040420210 H11 H 0.324440470 0.276057840 1.055964020 H12 H 0.242506910 0.213005140 0.896097250 H13 H 0.243784710 0.236985670 1.134230190 H14 H 0.298275480 0.145783450 -0.123499720 H15 H 0.380985610 0.393197080 0.230441880 H16 H 0.415121450 0.360923550 0.336835770 H17 H 0.311448640 0.335088910 0.263862030 H18 H 0.500292530 0.186855700 0.791111370 H19 H 0.489317780 0.232599890 0.685524100 H20 H 0.415453220 0.155212860 0.752674020 N1 N 0.309004580 0.159145770 -0.050210030 N2 N 0.260823800 0.239787270 1.061802870 N3 N 0.479492920 0.190733200 0.758191750 N4 N 0.374006470 0.373172410 0.262489130 O1 O 0.279706760 0.269047720 1.249556840 O2 O 0.344089810 0.161288510 -0.236259290 O3 O 0.470234560 0.144374310 0.840619730 O4 O 0.329287930 0.388143750 0.178265080 #END data_SH1_01763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 75.9259 _cell_length_b 26.5324 _cell_length_c 10.1666 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425174270 0.301718390 0.448377230 C2 C 0.433268500 0.252684320 0.396143160 C3 C 0.452240200 0.254495020 0.406157320 C4 C 0.462119450 0.214478490 0.364891600 C5 C 0.453594710 0.171004970 0.311967670 C6 C 0.434505610 0.168912200 0.301590300 C7 C 0.424699660 0.212052370 0.346445610 C8 C 0.441549120 0.331718830 0.489279600 C9 C 0.457310690 0.302889020 0.463195880 C10 C 0.473454530 0.322665440 0.492409020 C11 C 0.474637550 0.371852060 0.548716020 C12 C 0.458830660 0.401089050 0.575241230 C13 C 0.442143840 0.378555180 0.542655990 C14 C 0.413746040 0.329126020 0.346607840 C15 C 0.396064090 0.335671860 0.396278240 C16 C 0.383662140 0.359320030 0.321007250 C17 C 0.388281450 0.377464250 0.193358990 C18 C 0.406052160 0.371013860 0.142720870 C19 C 0.418628310 0.345845520 0.225876760 C20 C 0.412132080 0.293330820 0.561480330 C21 C 0.395075580 0.313751580 0.527850280 C22 C 0.381451660 0.310314440 0.615144240 C23 C 0.384176450 0.286477410 0.739409590 C24 C 0.401307060 0.265838800 0.773939490 C25 C 0.415226860 0.270432610 0.678545370 C26 C 0.403804050 0.242822570 0.894545680 C27 C 0.390112600 0.237892750 0.990723710 C28 C 0.370859710 0.281941820 0.831458110 C29 C 0.410388270 0.388730690 0.018966900 C30 C 0.398053950 0.413861900 -0.065199560 C31 C 0.376262990 0.401674520 0.113013640 C32 C 0.426381710 0.126629800 0.250170460 C33 C 0.435917800 0.083343920 0.205029100 C34 C 0.462939060 0.129447780 0.268710890 C35 C 0.460123540 0.448687890 0.629805210 C36 C 0.476609710 0.471734980 0.662884300 C37 C 0.490625840 0.393708880 0.580223020 H1 H 0.476388060 0.214899690 0.371354440 H2 H 0.410451650 0.211162550 0.339471540 H3 H 0.485491260 0.301782370 0.473778390 H4 H 0.430214750 0.399803970 0.561742290 H5 H 0.370289790 0.364706450 0.356035570 H6 H 0.431944700 0.340692620 0.189746020 H7 H 0.368514590 0.325349190 0.592259950 H8 H 0.428091750 0.255264660 0.702599860 H9 H 0.362743840 0.408099590 0.142797640 H10 H 0.423577280 0.384125680 -0.019644960 H11 H 0.416501830 0.227337150 0.921216800 H12 H 0.357694800 0.296229580 0.813989730 H13 H 0.363964750 0.256163530 1.014416130 H14 H 0.372084180 0.436048580 -0.064834710 H15 H 0.503114820 0.455766130 0.655869230 H16 H 0.503055460 0.374644540 0.563803490 H17 H 0.448440410 0.470762910 0.649937700 H18 H 0.461523300 0.058785210 0.187894900 H19 H 0.477189300 0.127760870 0.272776220 H20 H 0.412182480 0.124685970 0.242016880 N1 N 0.380972590 0.418360980 -0.006644340 N2 N 0.373794780 0.259324080 0.947589260 N3 N 0.454574330 0.089056260 0.219342220 N4 N 0.491347720 0.440046760 0.633118550 O1 O 0.390776310 0.218476020 1.099591420 O2 O 0.400365570 0.430959850 -0.175447400 O3 O 0.430207800 0.044204600 0.158201400 O4 O 0.479343880 0.513188960 0.711066920 #END data_SH1_01764 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.3937 _cell_length_b 14.7107 _cell_length_c 25.52 _cell_angle_alpha 95.8222 _cell_angle_beta 104.1757 _cell_angle_gamma 23.6895 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351901260 0.139472870 0.676873360 C2 C 0.465348270 -0.018893950 0.640987100 C3 C 0.466450270 -0.116322120 0.622425450 C4 C 0.559947340 -0.263126640 0.589763410 C5 C 0.656251460 -0.319429510 0.574156460 C6 C 0.655749160 -0.222023880 0.592679320 C7 C 0.555167280 -0.068262840 0.627015840 C8 C 0.288352420 0.122061940 0.676821510 C9 C 0.358060520 -0.029997880 0.644364770 C10 C 0.317630330 -0.070135320 0.638808590 C11 C 0.206374970 0.038881910 0.665204680 C12 C 0.135732690 0.192137180 0.697937200 C13 C 0.182289250 0.228692660 0.702509450 C14 C 0.453372120 0.058770220 0.736848120 C15 C 0.368995700 0.248851940 0.746055180 C16 C 0.438132920 0.214746190 0.796942370 C17 C 0.593805190 -0.009272820 0.840814100 C18 C 0.679439200 -0.201398910 0.831854080 C19 C 0.601379150 -0.156435630 0.777491770 C20 C 0.200539240 0.395957600 0.652825870 C21 C 0.214180860 0.455320950 0.694604730 C22 C 0.092036000 0.676322740 0.681921150 C23 C -0.048699310 0.847623760 0.627275340 C24 C -0.063279630 0.789149170 0.585011940 C25 C 0.068741770 0.553918000 0.600481470 C26 C -0.200085990 0.956358120 0.532212970 C27 C -0.332675030 1.191299400 0.516045340 C28 C -0.175914880 1.073858510 0.612154490 C29 C 0.830145630 -0.417659590 0.874626400 C30 C 0.909749590 -0.465728740 0.928992240 C31 C 0.669420770 -0.053572490 0.893124900 C32 C 0.749481630 -0.277706550 0.577331480 C33 C 0.850329730 -0.430375050 0.543193570 C34 C 0.753120760 -0.467010450 0.541186110 C35 C 0.028093090 0.296862000 0.723325220 C36 C -0.019677180 0.262578590 0.719249290 C37 C 0.161184540 0.004454880 0.660977470 H1 H 0.562911920 -0.338610740 0.575275450 H2 H 0.553255970 0.006030940 0.641216390 H3 H 0.368289780 -0.183596960 0.614657960 H4 H 0.130835540 0.342427890 0.726755490 H5 H 0.377279130 0.354641870 0.804926200 H6 H 0.663437940 -0.297647780 0.770040910 H7 H 0.099325560 0.725338110 0.712551110 H8 H 0.059974400 0.507153560 0.569505120 H9 H 0.614454450 0.079302620 0.903472140 H10 H 0.894897570 -0.561814260 0.868395370 H11 H -0.212146960 0.914651030 0.500450670 H12 H -0.175274470 1.132582690 0.640971950 H13 H -0.399444840 1.396716850 0.549720720 H14 H 0.870407320 -0.296919930 0.971812210 H15 H 0.023847260 0.083052710 0.682934700 H16 H 0.207848730 -0.106874880 0.637447010 H17 H -0.025174520 0.411225660 0.747779920 H18 H 0.913086840 -0.625217510 0.502983110 H19 H 0.760859700 -0.547336750 0.525532880 H20 H 0.749979980 -0.206152600 0.590890920 N1 N 0.815914740 -0.266025530 0.933625260 N2 N -0.306849100 1.231424220 0.560435800 N3 N 0.842488910 -0.516956980 0.527146770 N4 N 0.056246200 0.109285630 0.686246290 O1 O -0.458546750 1.352535470 0.471013680 O2 O 1.041695110 -0.648344480 0.969650830 O3 O 0.937577970 -0.491602060 0.527116060 O4 O -0.112963540 0.345145600 0.739703270 #END data_SH1_01765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8612 _cell_length_b 17.2014 _cell_length_c 28.0466 _cell_angle_alpha 90.0 _cell_angle_beta 121.9634 _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 0.025777070 0.777286010 0.417332130 C2 C -0.029664130 0.750952420 0.458146310 C3 C 0.114574520 0.762607120 0.515557090 C4 C 0.093484320 0.742924450 0.558874380 C5 C -0.071521510 0.710858440 0.547056510 C6 C -0.217289180 0.698964930 0.489379020 C7 C -0.188322430 0.720660450 0.445261810 C8 C 0.217063500 0.805217520 0.457566550 C9 C 0.265650060 0.795840240 0.515202200 C10 C 0.431218550 0.817221530 0.558080210 C11 C 0.555471490 0.848798050 0.545580100 C12 C 0.507506910 0.858405300 0.487672490 C13 C 0.331456190 0.834980440 0.444038410 C14 C 0.011599870 0.712694290 0.377457570 C15 C -0.105735080 0.736278260 0.319682640 C16 C -0.137332610 0.687156610 0.277077930 C17 C -0.053860440 0.612610890 0.290000820 C18 C 0.064403690 0.588479950 0.348050970 C19 C 0.093286150 0.642363450 0.391385090 C20 C -0.095933620 0.840281110 0.376157850 C21 C -0.171586970 0.814403010 0.318886650 C22 C -0.284556750 0.861808920 0.275296970 C23 C -0.327209710 0.936844150 0.286693430 C24 C -0.251571400 0.963284130 0.344227380 C25 C -0.133271710 0.911148410 0.388644000 C26 C -0.293774640 1.036059770 0.354800450 C27 C -0.411226840 1.088741120 0.311158290 C28 C -0.440757600 0.987190810 0.244217320 C29 C 0.144579610 0.516159720 0.360105950 C30 C 0.117442490 0.461756320 0.317557160 C31 C -0.081043400 0.560593580 0.248569950 C32 C -0.376539110 0.667860690 0.478396870 C33 C -0.407839070 0.645919550 0.521736940 C34 C -0.100176280 0.689899830 0.589243820 C35 C 0.628840670 0.889051940 0.476028130 C36 C 0.804616400 0.912685650 0.518880720 C37 C 0.724778580 0.871400090 0.587300900 H1 H 0.199756870 0.751097750 0.602361250 H2 H -0.295544210 0.712210970 0.401991090 H3 H 0.470985270 0.810774490 0.601723660 H4 H 0.293342980 0.841714420 0.400604380 H5 H -0.224908900 0.703480300 0.233337330 H6 H 0.181058650 0.625363460 0.434920560 H7 H -0.343146590 0.843745350 0.231907310 H8 H -0.075588360 0.929884880 0.431813890 H9 H -0.166976390 0.573739510 0.204241230 H10 H 0.232836470 0.497636250 0.403168760 H11 H -0.238207370 1.056299920 0.397467180 H12 H -0.503069800 0.972279410 0.200174900 H13 H -0.561879290 1.093943770 0.224786750 H14 H -0.021442740 0.453107220 0.231326890 H15 H 0.962683680 0.917329940 0.605150500 H16 H 0.771716650 0.866303920 0.631550160 H17 H 0.594482570 0.896444890 0.433075210 H18 H -0.276584730 0.644668160 0.608070780 H19 H 0.001009410 0.696739000 0.633365250 H20 H -0.485876380 0.658773290 0.435620760 N1 N -0.000762070 0.490843560 0.261943020 N2 N -0.478561900 1.057447380 0.256160750 N3 N -0.256762450 0.659854720 0.576905540 N4 N 0.838937350 0.900938620 0.574323850 O1 O -0.457824330 1.153890750 0.315422480 O2 O 0.180547730 0.396799840 0.323149450 O3 O -0.541896130 0.618136960 0.517104750 O4 O 0.922153180 0.940260270 0.513656880 #END data_SH1_01766 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4007 _cell_length_b 34.9905 _cell_length_c 12.4372 _cell_angle_alpha 90.0 _cell_angle_beta 45.0987 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660390360 0.902764420 0.962756940 C2 C 0.764634010 0.867920790 0.876071640 C3 C 0.786922610 0.849164940 0.962674910 C4 C 0.876447970 0.817325420 0.906089860 C5 C 0.947602070 0.802765310 0.761259880 C6 C 0.925684060 0.821490750 0.673453410 C7 C 0.830300230 0.854936150 0.738122000 C8 C 0.625543070 0.901901640 1.108092790 C9 C 0.701744650 0.869970960 1.104753620 C10 C 0.686022770 0.863837960 1.223716610 C11 C 0.594064150 0.889114290 1.350938330 C12 C 0.517028180 0.921311680 1.355090880 C13 C 0.537275930 0.926524700 1.226919710 C14 C 0.734119060 0.940250710 0.873815610 C15 C 0.642868530 0.957968980 0.855229600 C16 C 0.688019980 0.991805960 0.778911110 C17 C 0.825530620 1.009478750 0.717873290 C18 C 0.917948760 0.991813770 0.736145730 C19 C 0.865398840 0.956169920 0.817450590 C20 C 0.517269440 0.900977090 0.993023250 C21 C 0.510086690 0.933919710 0.928219700 C22 C 0.391178260 0.938042080 0.942079850 C23 C 0.274463120 0.909663530 1.020766590 C24 C 0.280929040 0.876432060 1.086287010 C25 C 0.408565020 0.873431760 1.068572590 C26 C 0.167304990 0.849112880 1.162251940 C27 C 0.039437550 0.851604190 1.181018240 C28 C 0.151579360 0.912377910 1.038159020 C29 C 1.050923390 1.009170400 0.676597460 C30 C 1.105052880 1.044633200 0.595348820 C31 C 0.876615560 1.043716450 0.639679370 C32 C 0.995133320 0.807156960 0.533301960 C33 C 1.090436550 0.773914350 0.467097340 C34 C 1.039353000 0.770653410 0.698519710 C35 C 0.428225050 0.945617040 1.478857010 C36 C 0.406733660 0.940889620 1.607430150 C37 C 0.574175530 0.884264330 1.474391350 H1 H 0.895002120 0.802712360 0.968887810 H2 H 0.812652340 0.869274220 0.674259850 H3 H 0.742056900 0.840063920 1.223982790 H4 H 0.480697060 0.950384260 1.228023570 H5 H 0.621525710 1.005697010 0.763393130 H6 H 0.932856390 0.942576560 0.832177880 H7 H 0.383129480 0.962518380 0.894435230 H8 H 0.415277370 0.848844450 1.116708810 H9 H 0.814967900 1.058857810 0.620764190 H10 H 1.120531780 0.996262660 0.689573560 H11 H 0.171031370 0.824270610 1.211434760 H12 H 0.137623430 0.936150890 0.993012480 H13 H -0.046161160 0.887467510 1.124903060 H14 H 1.042982270 1.084776270 0.526348970 H15 H 0.473078480 0.904718520 1.682487900 H16 H 0.627302160 0.861063250 1.480858160 H17 H 0.370402100 0.969665550 1.483080990 H18 H 1.171895380 0.734049380 0.516942220 H19 H 1.061889890 0.754923210 0.756006820 H20 H 0.979560960 0.820876640 0.467031000 N1 N 1.006418190 1.059697380 0.583478230 N2 N 0.043432940 0.885250030 1.112718490 N3 N 1.104871370 0.757588540 0.562025500 N4 N 0.486994420 0.908483880 1.592557540 O1 O -0.066904290 0.829404490 1.245346740 O2 O 1.219838330 1.062488580 0.538143370 O3 O 1.157166810 0.758762680 0.345206460 O4 O 0.331589370 0.960385640 1.722168500 #END data_SH1_01767 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.0429 _cell_length_b 16.157 _cell_length_c 12.3736 _cell_angle_alpha 80.7546 _cell_angle_beta 56.6979 _cell_angle_gamma 78.0434 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.232819050 0.812609170 0.689820880 C2 C 0.185732600 0.887884600 0.634738620 C3 C 0.243881210 0.886949230 0.495309870 C4 C 0.215039550 0.948700580 0.426326400 C5 C 0.127338370 1.013950770 0.492749560 C6 C 0.068437410 1.015300200 0.633065170 C7 C 0.101998760 0.948801800 0.701234610 C8 C 0.324058680 0.768596920 0.566962220 C9 C 0.328578270 0.813902390 0.453808520 C10 C 0.404381590 0.785398240 0.333549950 C11 C 0.478843170 0.710774950 0.320515750 C12 C 0.474779050 0.664847250 0.433966160 C13 C 0.393409900 0.697497610 0.558454340 C14 C 0.271225300 0.839175300 0.769438990 C15 C 0.216390560 0.800663400 0.899378750 C16 C 0.238658690 0.815980100 0.986927810 C17 C 0.316242250 0.870116900 0.949242940 C18 C 0.371755280 0.909094700 0.818627190 C19 C 0.345397800 0.890943870 0.730071580 C20 C 0.150231510 0.754790670 0.788154980 C21 C 0.142298870 0.748994170 0.910840910 C22 C 0.073017830 0.700471710 1.012556930 C23 C 0.008716130 0.655690320 0.996833200 C24 C 0.016269900 0.661221070 0.873638530 C25 C 0.090491640 0.713174970 0.769510400 C26 C -0.046380260 0.617603050 0.859449470 C27 C -0.120688260 0.565602900 0.961946480 C28 C -0.062732100 0.605688740 1.096476250 C29 C 0.446758610 0.961419740 0.783124030 C30 C 0.474040160 0.980229080 0.869892270 C31 C 0.341925340 0.887794330 1.033842340 C32 C -0.016367170 1.078787380 0.696440280 C33 C -0.050926960 1.145485400 0.630264750 C34 C 0.094711690 1.078001890 0.427828720 C35 C 0.547267170 0.592640240 0.420266130 C36 C 0.628790830 0.559193200 0.297205470 C37 C 0.557194530 0.679095640 0.201214990 H1 H 0.257415660 0.949427120 0.321545320 H2 H 0.059003500 0.948782830 0.805906120 H3 H 0.409468700 0.818273110 0.247036950 H4 H 0.389166940 0.664079770 0.644144700 H5 H 0.198582400 0.787832180 1.085115080 H6 H 0.385986290 0.919458840 0.632255000 H7 H 0.065554050 0.695066590 1.105697710 H8 H 0.097210950 0.718044160 0.676930880 H9 H 0.304522840 0.861496460 1.132923340 H10 H 0.488534030 0.990740130 0.686150040 H11 H -0.041376770 0.621289830 0.768168750 H12 H -0.073544690 0.597955730 1.191447530 H13 H -0.174369920 0.527799870 1.152479940 H14 H 0.433554460 0.951561190 1.058369510 H15 H 0.683331660 0.586002630 0.104047140 H16 H 0.566061350 0.709254050 0.111656780 H17 H 0.544935400 0.557987570 0.504077960 H18 H -0.011419810 1.185257890 0.444469970 H19 H 0.133990530 1.081928670 0.323368890 H20 H -0.060740080 1.080376770 0.800846910 N1 N 0.415246400 0.938956390 0.995762420 N2 N -0.122235770 0.564272910 1.078962090 N3 N 0.011929830 1.138589310 0.492804620 N4 N 0.626190540 0.608748900 0.191818230 O1 O -0.179712960 0.524486120 0.960679420 O2 O 0.538426670 1.025152490 0.849522970 O3 O -0.124131850 1.204420830 0.675641980 O4 O 0.696631560 0.496468340 0.273468380 #END data_SH1_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 26.9335 _cell_length_b 19.1115 _cell_length_c 13.6385 _cell_angle_alpha 90.0 _cell_angle_beta 99.7667 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191310650 0.272046730 0.726088700 C2 C 0.228269290 0.323251650 0.690263640 C3 C 0.220689560 0.324616590 0.582835650 C4 C 0.249799500 0.366955390 0.535125740 C5 C 0.287639640 0.409695190 0.591971850 C6 C 0.295482750 0.408598430 0.700118620 C7 C 0.263823260 0.363100510 0.746786200 C8 C 0.161821530 0.244320490 0.627651130 C9 C 0.179999180 0.276288030 0.544495660 C10 C 0.158832600 0.258915840 0.449415840 C11 C 0.118756260 0.209124930 0.432854830 C12 C 0.100265130 0.176735560 0.516184380 C13 C 0.123837550 0.196815160 0.614883670 C14 C 0.217470610 0.214208790 0.793885210 C15 C 0.200599170 0.215445760 0.888938870 C16 C 0.219253330 0.168091850 0.960841380 C17 C 0.255408780 0.117539360 0.941457940 C18 C 0.272562170 0.115976550 0.845960890 C19 C 0.251758120 0.166993700 0.772724670 C20 C 0.157686320 0.306423500 0.792563890 C21 C 0.163992530 0.271913670 0.888131290 C22 C 0.137417790 0.294331060 0.959039740 C23 C 0.103489720 0.351909200 0.938122190 C24 C 0.096946850 0.386897380 0.842103480 C25 C 0.125813250 0.361265600 0.769948950 C26 C 0.063994890 0.442618300 0.822615750 C27 C 0.034953700 0.468864400 0.893475580 C28 C 0.075657830 0.376781040 1.007113850 C29 C 0.307587720 0.066795770 0.827952070 C30 C 0.328716260 0.015622900 0.899904640 C31 C 0.275530530 0.068392620 1.011487430 C32 C 0.332237800 0.450191960 0.754464360 C33 C 0.364104540 0.495790740 0.709349590 C34 C 0.318171880 0.453505420 0.547591470 C35 C 0.061430380 0.128579670 0.499321650 C36 C 0.037509990 0.107943620 0.401651850 C37 C 0.095961410 0.189611720 0.338234790 H1 H 0.244858410 0.368937660 0.454518400 H2 H 0.269131750 0.361600610 0.827370690 H3 H 0.171798700 0.282177150 0.385683990 H4 H 0.110543150 0.173199350 0.677934830 H5 H 0.207197340 0.167920410 1.032848540 H6 H 0.264111650 0.166623990 0.701078810 H7 H 0.141474540 0.269304880 1.031401360 H8 H 0.121416660 0.386711020 0.697928500 H9 H 0.264898540 0.065747460 1.084551850 H10 H 0.320601890 0.065179820 0.757124750 H11 H 0.058847520 0.469025520 0.751392510 H12 H 0.078176760 0.353868370 1.080473890 H13 H 0.023790830 0.448928590 1.036407140 H14 H 0.324031070 -0.014361640 1.042959780 H15 H 0.041854780 0.128648100 0.255284340 H16 H 0.107339110 0.211087140 0.271921450 H17 H 0.047387950 0.104166890 0.560818340 H18 H 0.375669940 0.525074600 0.569784770 H19 H 0.314937260 0.457627640 0.467511240 H20 H 0.338382580 0.449770670 0.834985710 N1 N 0.309488490 0.021441060 0.991226530 N2 N 0.044022550 0.431051540 0.985425350 N3 N 0.353476290 0.493137930 0.602915850 N4 N 0.058327780 0.142641350 0.324847770 O1 O 0.004929490 0.517320120 0.884645990 O2 O 0.359651300 -0.029972870 0.892409190 O3 O 0.397540000 0.534600490 0.749440270 O4 O 0.003174240 0.066273590 0.377891280 #END data_SH1_01769 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6163 _cell_length_b 23.0277 _cell_length_c 14.0071 _cell_angle_alpha 90.0 _cell_angle_beta 91.9254 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184560310 0.671679360 0.003099490 C2 C 0.066754400 0.641798030 0.006300200 C3 C 0.058593120 0.595852430 -0.063846950 C4 C -0.039680080 0.563476750 -0.073134720 C5 C -0.133948290 0.575324480 -0.013248230 C6 C -0.126354530 0.621497000 0.057515190 C7 C -0.020949850 0.654334640 0.064463960 C8 C 0.242788050 0.637892550 -0.076362460 C9 C 0.166386990 0.593458290 -0.114459770 C10 C 0.201301260 0.558123770 -0.186279380 C11 C 0.313438550 0.565384360 -0.223292410 C12 C 0.390802800 0.610013670 -0.185301720 C13 C 0.349901960 0.646108770 -0.109680110 C14 C 0.176286570 0.737106400 -0.016425020 C15 C 0.233272810 0.769269510 0.060083350 C16 C 0.236134240 0.828541110 0.057021360 C17 C 0.182613150 0.858376460 -0.022048710 C18 C 0.125105100 0.826293400 -0.099315310 C19 C 0.124494360 0.763909690 -0.092686400 C20 C 0.252392920 0.669916430 0.098905200 C21 C 0.279871820 0.728126910 0.130705940 C22 C 0.340307190 0.736565170 0.214906270 C23 C 0.375989590 0.687625810 0.271072740 C24 C 0.348647420 0.628911710 0.239520670 C25 C 0.284821760 0.622362890 0.150286900 C26 C 0.383603030 0.581816400 0.294465990 C27 C 0.447165460 0.587472280 0.383451020 C28 C 0.437308110 0.693626210 0.356850880 C29 C 0.073547570 0.855612690 -0.175567910 C30 C 0.073259390 0.917664560 -0.183408660 C31 C 0.182911190 0.918289240 -0.028841950 C32 C -0.218158450 0.632615740 0.115147620 C33 C -0.323727000 0.600408810 0.109273970 C34 C -0.235422080 0.543941470 -0.019573660 C35 C 0.499231790 0.616675320 -0.221653750 C36 C 0.541438320 0.581177070 -0.296888980 C37 C 0.353228400 0.530859210 -0.295930960 H1 H -0.047978250 0.528727370 -0.125267190 H2 H -0.013733450 0.688934080 0.116837260 H3 H 0.145559290 0.524423640 -0.216126440 H4 H 0.406410800 0.679622660 -0.080468980 H5 H 0.278371970 0.853709250 0.113579010 H6 H 0.082004160 0.739260770 -0.149645410 H7 H 0.362033640 0.779842120 0.240378180 H8 H 0.263665980 0.578898350 0.125617900 H9 H 0.223724100 0.945613010 0.025431210 H10 H 0.030526140 0.832146630 -0.233448060 H11 H 0.363697110 0.537936130 0.271634270 H12 H 0.461370790 0.735722900 0.385773930 H13 H 0.514632590 0.651615200 0.470978540 H14 H 0.132509090 0.989109780 -0.108443960 H15 H 0.487564040 0.513174130 -0.382592550 H16 H 0.301395450 0.496579440 -0.328421210 H17 H 0.557480850 0.649757800 -0.193884100 H18 H -0.396731730 0.532828630 0.032554310 H19 H -0.248546060 0.508801400 -0.070236570 H20 H -0.213395620 0.666879630 0.168043370 N1 N 0.131881340 0.945212860 -0.104058300 N2 N 0.469757030 0.646815350 0.408230110 N3 N -0.322725110 0.556036690 0.037678570 N4 N 0.459134820 0.538654330 -0.329368650 O1 O 0.482334500 0.549341570 0.437630780 O2 O 0.030837540 0.948051930 -0.246857620 O3 O -0.409875390 0.606279320 0.156048240 O4 O 0.634817920 0.583055320 -0.334396240 #END data_SH1_01770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 31.0472 _cell_length_b 14.5094 _cell_length_c 28.5195 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874098790 0.189349690 0.561026790 C2 C 0.895210560 0.284907020 0.560403250 C3 C 0.941564160 0.276207000 0.559640150 C4 C 0.966800030 0.353315660 0.559001380 C5 C 0.947114890 0.442257290 0.559097420 C6 C 0.900481750 0.451549280 0.559861640 C7 C 0.875341500 0.368191000 0.560511210 C8 C 0.913345160 0.125162960 0.560539600 C9 C 0.952668640 0.178390570 0.559720480 C10 C 0.991624110 0.134641280 0.559179240 C11 C 0.993199180 0.036288240 0.559422820 C12 C 0.953753910 -0.017738370 0.560246690 C13 C 0.913544180 0.031657030 0.560798760 C14 C 0.844514410 0.174121480 0.603390370 C15 C 0.801439500 0.151731570 0.587967400 C16 C 0.769792850 0.135414620 0.620190260 C17 C 0.779551850 0.140612900 0.669046210 C18 C 0.822833450 0.163104570 0.684828910 C19 C 0.855013790 0.179699280 0.649482220 C20 C 0.843322260 0.173229630 0.519768050 C21 C 0.800709030 0.151188750 0.536762510 C22 C 0.768158360 0.134203740 0.505718120 C23 C 0.776514540 0.138382560 0.456530350 C24 C 0.819322730 0.160521170 0.439167920 C25 C 0.852499210 0.177826780 0.473314820 C26 C 0.827068240 0.164400270 0.391459070 C27 C 0.794466790 0.147399750 0.356952390 C28 C 0.744785810 0.121838670 0.423553390 C29 C 0.831942780 0.167954650 0.732228100 C30 C 0.800347400 0.151672580 0.767913340 C31 C 0.748786890 0.124738800 0.703170590 C32 C 0.881744960 0.538013730 0.559953480 C33 C 0.906228970 0.621736990 0.559316490 C34 C 0.971083630 0.522585510 0.558477340 C35 C 0.955640320 -0.112959770 0.560472300 C36 C 0.995345490 -0.163323000 0.559932870 C37 C 1.031718430 -0.011565440 0.558900750 H1 H 1.001687730 0.348647630 0.558422360 H2 H 0.840516820 0.373784160 0.561082740 H3 H 1.021624150 0.173029810 0.558559570 H4 H 0.883797610 -0.007488060 0.561417670 H5 H 0.737183620 0.118472540 0.609516510 H6 H 0.887470470 0.196572180 0.660597590 H7 H 0.735871100 0.117500700 0.517582630 H8 H 0.884622950 0.194431260 0.461012000 H9 H 0.715746210 0.107570510 0.694581920 H10 H 0.864051830 0.184634800 0.744345580 H11 H 0.858813140 0.180818000 0.378168280 H12 H 0.712005900 0.104881660 0.433350560 H13 H 0.730120680 0.114048260 0.353587530 H14 H 0.736136730 0.118367680 0.773638390 H15 H 1.060601210 -0.138603020 0.558762190 H16 H 1.062630550 0.023097620 0.558281510 H17 H 0.926473220 -0.153819190 0.561084300 H18 H 0.969514680 0.663817720 0.558129910 H19 H 1.005982940 0.522123520 0.557885840 H20 H 0.847067790 0.545695740 0.560518070 N1 N 0.758873160 0.130093180 0.748883770 N2 N 0.753556320 0.126255900 0.377494540 N3 N 0.951707160 0.605343900 0.558588040 N4 N 1.032242040 -0.104120900 0.559141550 O1 O 0.797526310 0.148866970 0.314245130 O2 O 0.804627270 0.154027840 0.810484620 O3 O 0.893312090 0.701285380 0.559324260 O4 O 1.000921710 -0.246679760 0.560067670 #END data_SH1_01771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.1473 _cell_length_b 27.6421 _cell_length_c 19.8775 _cell_angle_alpha 90.0 _cell_angle_beta 68.6932 _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 0.224603940 1.018925700 0.758216240 C2 C 0.283513160 1.023146370 0.797055660 C3 C 0.328216360 1.067517330 0.776713040 C4 C 0.384260740 1.078523360 0.805194990 C5 C 0.398306630 1.045980820 0.855029650 C6 C 0.353540560 1.001256580 0.875758030 C7 C 0.295168920 0.991345690 0.844227670 C8 C 0.240444910 1.065621160 0.713525960 C9 C 0.301840730 1.093527690 0.725568790 C10 C 0.325293830 1.136671290 0.690861260 C11 C 0.288827350 1.153933400 0.642775240 C12 C 0.226996270 1.126042090 0.630388030 C13 C 0.204435350 1.080826040 0.668255300 C14 C 0.235965640 0.972990890 0.712263660 C15 C 0.164028920 0.944779860 0.735396110 C16 C 0.161160950 0.902208400 0.701535370 C17 C 0.229511750 0.885850010 0.643321740 C18 C 0.302118970 0.914054150 0.619741530 C19 C 0.302078070 0.958636110 0.657191340 C20 C 0.138491060 1.013941130 0.810038290 C21 C 0.104342590 0.969854180 0.795268700 C22 C 0.027727410 0.958261990 0.835386590 C23 C -0.018201840 0.989907160 0.891824120 C24 C 0.015768940 1.034341740 0.906999090 C25 C 0.096727320 1.044902240 0.863177640 C26 C -0.029227120 1.064733490 0.961788410 C27 C -0.109871260 1.054832020 1.005965340 C28 C -0.095991840 0.979966850 0.934110730 C29 C 0.367977310 0.897885350 0.563302910 C30 C 0.369146490 0.853620430 0.525392140 C31 C 0.229928230 0.843063880 0.607126070 C32 C 0.367616220 0.969988680 0.924059260 C33 C 0.425451470 0.979231340 0.955991620 C34 C 0.454290990 1.055291820 0.885501810 C35 C 0.192061110 1.143091740 0.583712030 C36 C 0.213725460 1.187994840 0.545551000 C37 C 0.310238650 1.197331800 0.606235190 H1 H 0.418635100 1.111616560 0.790792380 H2 H 0.261213860 0.958164210 0.859060030 H3 H 0.371272370 1.158318240 0.698977250 H4 H 0.158428280 1.059534880 0.659683670 H5 H 0.107854070 0.880348340 0.717879800 H6 H 0.355703030 0.980145990 0.640353550 H7 H 0.000692490 0.925365650 0.825377480 H8 H 0.123048490 1.077883990 0.873712040 H9 H 0.178467540 0.819799360 0.621082970 H10 H 0.422308550 0.918605020 0.545328890 H11 H -0.004511790 1.097892540 0.973527600 H12 H -0.126016530 0.947695010 0.926577940 H13 H -0.194739540 1.002816260 1.017565140 H14 H 0.294860410 0.797166830 0.526337300 H15 H 0.290984260 1.244517440 0.534774850 H16 H 0.355726430 1.220420020 0.612226370 H17 H 0.145988870 1.122614140 0.574112180 H18 H 0.507390520 1.031139120 0.954294310 H19 H 0.490305910 1.087720390 0.873128930 H20 H 0.334624820 0.936607690 0.939848350 N1 N 0.295082810 0.828555550 0.552541210 N2 N -0.137803180 1.010386170 0.986852190 N3 N 0.466265080 1.024027430 0.932237020 N4 N 0.274922160 1.212690010 0.561322920 O1 O -0.155026340 1.078804060 1.055473630 O2 O 0.423393040 0.835838860 0.475177250 O3 O 0.442878950 0.954472220 0.998928900 O4 O 0.187218240 1.206556730 0.503319850 #END data_SH1_01772 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 33.5015 _cell_length_b 15.2958 _cell_length_c 15.0316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350983130 0.009355780 0.848941370 C2 C 0.369323500 -0.051946390 0.779309990 C3 C 0.367705510 -0.012260950 0.692159870 C4 C 0.382511020 -0.055937840 0.620090850 C5 C 0.399533000 -0.140790640 0.631453880 C6 C 0.401265690 -0.181144180 0.718967780 C7 C 0.385266020 -0.132411240 0.792733010 C8 C 0.338720060 0.088275500 0.792246860 C9 C 0.348968450 0.073603960 0.700082210 C10 C 0.340624560 0.136019070 0.637803400 C11 C 0.321774480 0.215580010 0.664341630 C12 C 0.311372430 0.230802440 0.756982360 C13 C 0.320793320 0.162993910 0.819990260 C14 C 0.316026830 -0.031785180 0.899813590 C15 C 0.324099710 -0.031797960 0.994233290 C16 C 0.296722630 -0.065644320 1.052104510 C17 C 0.260200630 -0.100872860 1.018741560 C18 C 0.251869270 -0.101076780 0.923795360 C19 C 0.281683390 -0.064663250 0.865626230 C20 C 0.379870920 0.032863920 0.924395320 C21 C 0.363194310 0.007786010 1.009285460 C22 C 0.384121900 0.022845280 1.085756810 C23 C 0.422459460 0.063390640 1.081216860 C24 C 0.439433900 0.088810520 0.996015610 C25 C 0.416185170 0.071525950 0.917416690 C26 C 0.476590060 0.128026860 0.992362310 C27 C 0.500165120 0.145744720 1.069847750 C28 C 0.444939940 0.080163660 1.156468150 C29 C 0.216403900 -0.135349060 0.892181660 C30 C 0.186382950 -0.171869280 0.949032000 C31 C 0.231441690 -0.135934790 1.074267590 C32 C 0.417809980 -0.263355120 0.729238140 C33 C 0.433877040 -0.312844650 0.656633300 C34 C 0.414949660 -0.187935330 0.560868580 C35 C 0.293126060 0.308088630 0.781976620 C36 C 0.283518040 0.376311600 0.720236630 C37 C 0.312643050 0.280960340 0.604142200 H1 H 0.381653240 -0.027568750 0.553932240 H2 H 0.386304180 -0.161470720 0.858492270 H3 H 0.348018440 0.126596690 0.568158410 H4 H 0.313253590 0.173197670 0.889371620 H5 H 0.302068730 -0.066436260 1.123317590 H6 H 0.275988020 -0.064263740 0.794613930 H7 H 0.372260200 0.004630330 1.150343640 H8 H 0.428365590 0.090045810 0.853292270 H9 H 0.235154270 -0.138459760 1.145837820 H10 H 0.209909170 -0.135812510 0.821638630 H11 H 0.489495720 0.147198570 0.929289490 H12 H 0.434618160 0.063411360 1.222631690 H13 H 0.497185180 0.130412710 1.205689260 H14 H 0.176453400 -0.194184430 1.082205260 H15 H 0.288322050 0.402689860 0.586425650 H16 H 0.319319480 0.275149390 0.533850190 H17 H 0.285259730 0.320070530 0.850751990 H18 H 0.442007800 -0.301704110 0.521415040 H19 H 0.414898610 -0.162912310 0.493422340 H20 H 0.419247680 -0.293977510 0.794082980 N1 N 0.197350630 -0.168627340 1.041049110 N2 N 0.480923100 0.118382380 1.150228950 N3 N 0.430784580 -0.267640460 0.573493240 N4 N 0.294906690 0.355157860 0.630973770 O1 O 0.533092060 0.179767640 1.074701720 O2 O 0.154197180 -0.203755530 0.928814950 O3 O 0.449105180 -0.385424500 0.657714710 O4 O 0.267546350 0.446737510 0.734514780 #END data_SH1_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 26.2486 _cell_length_b 22.9792 _cell_length_c 8.9325 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321029560 0.078180880 0.508939740 C2 C 0.339115450 0.035719500 0.387595770 C3 C 0.332322750 -0.023652610 0.436953680 C4 C 0.346046440 -0.068657610 0.345548740 C5 C 0.367081590 -0.056652390 0.201401050 C6 C 0.374028100 0.002994110 0.150963290 C7 C 0.358959290 0.048842060 0.251469740 C8 C 0.303187210 0.036716340 0.632847590 C9 C 0.310319570 -0.023042430 0.587125330 C10 C 0.296855380 -0.067292700 0.681263630 C11 C 0.275753740 -0.054116470 0.824648450 C12 C 0.268464790 0.005925630 0.871429350 C13 C 0.283269430 0.050944220 0.768142640 C14 C 0.362639220 0.120548830 0.560419010 C15 C 0.346296640 0.179956800 0.538060880 C16 C 0.377745380 0.224889450 0.576589200 C17 C 0.426704400 0.212771670 0.638908300 C18 C 0.443409050 0.153088100 0.661743650 C19 C 0.408857640 0.107319860 0.619294660 C20 C 0.279175550 0.119738880 0.454854640 C21 C 0.295189650 0.179460940 0.473414990 C22 C 0.263492780 0.223782470 0.432063690 C23 C 0.214600190 0.210717650 0.370570990 C24 C 0.198222770 0.150714130 0.351562770 C25 C 0.233026100 0.105616600 0.396890160 C26 C 0.150794920 0.138539720 0.291876960 C27 C 0.115647090 0.182826270 0.246122880 C28 C 0.180997790 0.253836610 0.326806790 C29 C 0.490898760 0.141831220 0.722190740 C30 C 0.525802680 0.186795230 0.765094430 C31 C 0.460065520 0.256538290 0.679924420 C32 C 0.394440000 0.014141030 0.011154540 C33 C 0.409658880 -0.030903780 -0.090397010 C34 C 0.381631640 -0.100496220 0.104345470 C35 C 0.247992420 0.018208680 1.010530380 C36 C 0.233036960 -0.025998980 1.114817130 C37 C 0.261462930 -0.097159370 0.924372630 H1 H 0.341334600 -0.113634880 0.379981390 H2 H 0.363857480 0.093593320 0.215745230 H3 H 0.301823530 -0.112539090 0.649587670 H4 H 0.278114710 0.095975860 0.801114950 H5 H 0.366374210 0.269892220 0.560920620 H6 H 0.420667890 0.062540800 0.635497800 H7 H 0.274616780 0.269002900 0.444849740 H8 H 0.221458500 0.060612390 0.383557960 H9 H 0.450763250 0.302203610 0.666870300 H10 H 0.503697820 0.097567280 0.739657260 H11 H 0.138235930 0.094030870 0.277254290 H12 H 0.190049900 0.299679430 0.336939870 H13 H 0.110871550 0.272146620 0.237497540 H14 H 0.530088440 0.276203760 0.768021510 H15 H 0.231347830 -0.115309770 1.130884980 H16 H 0.265546580 -0.143023090 0.898811490 H17 H 0.242409250 0.062746810 1.046437720 H18 H 0.411873240 -0.120324030 -0.100983450 H19 H 0.377813060 -0.146140440 0.132708050 H20 H 0.399768350 0.058375440 -0.027469940 N1 N 0.505895240 0.243873520 0.738305990 N2 N 0.135239230 0.240286230 0.269269790 N3 N 0.401320720 -0.087937200 -0.030617890 N4 N 0.241702650 -0.083504240 1.058538700 O1 O 0.073106420 0.177311400 0.192427540 O2 O 0.568373740 0.182103660 0.819089010 O3 O 0.427974140 -0.026309070 -0.215597900 O4 O 0.214701040 -0.020387580 1.239705750 #END data_SH1_01774 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.4397 _cell_length_b 14.3566 _cell_length_c 13.5963 _cell_angle_alpha 97.7945 _cell_angle_beta 107.5826 _cell_angle_gamma 122.2237 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199753750 0.924115810 0.616058700 C2 C 0.308815650 0.936262050 0.698367720 C3 C 0.298157850 0.830073020 0.662641650 C4 C 0.386035290 0.822021560 0.724268810 C5 C 0.488128740 0.918941200 0.823893430 C6 C 0.499471010 1.026100520 0.860366930 C7 C 0.404444990 1.030148590 0.792487190 C8 C 0.125688140 0.799658950 0.529527630 C9 C 0.186027180 0.746429370 0.559251480 C10 C 0.135362890 0.635034320 0.493132240 C11 C 0.022761840 0.571807410 0.394783360 C12 C -0.038490590 0.624815840 0.364339840 C13 C 0.018648570 0.742369100 0.436791780 C14 C 0.126993330 0.939500400 0.669734480 C15 C 0.123643120 1.035064970 0.652791810 C16 C 0.063243390 1.063952610 0.694070000 C17 C 0.003644930 0.999256260 0.753851830 C18 C 0.006623670 0.902958080 0.771221740 C19 C 0.071486520 0.876037820 0.726074750 C20 C 0.237551310 1.021067080 0.566621490 C21 C 0.191345420 1.085014150 0.589655640 C22 C 0.214599770 1.175622400 0.552928090 C23 C 0.284656080 1.206586590 0.491843120 C24 C 0.331456890 1.142620960 0.468343390 C25 C 0.304406780 1.047885230 0.508854400 C26 C 0.399221780 1.173336970 0.409124700 C27 C 0.427078140 1.267338480 0.368149970 C28 C 0.310960270 1.297496570 0.452712490 C29 C -0.051404620 0.840860370 0.829231270 C30 C -0.116384360 0.866365330 0.874775730 C31 C -0.058818910 1.024670940 0.797412860 C32 C 0.598707920 1.119444880 0.956989350 C33 C 0.694158330 1.117044820 1.025617410 C34 C 0.579702430 0.915599680 0.889458300 C35 C -0.147506340 0.562819160 0.268906020 C36 C -0.205747560 0.445774390 0.195792150 C37 C -0.032594480 0.458865960 0.324854020 H1 H 0.380165000 0.743241720 0.699242710 H2 H 0.411378450 1.109357420 0.818388090 H3 H 0.178857010 0.593076920 0.513609490 H4 H -0.025717310 0.783313410 0.415418670 H5 H 0.059379770 1.135350650 0.682484570 H6 H 0.074687980 0.804512600 0.738220840 H7 H 0.180936510 1.225033950 0.569132450 H8 H 0.338548350 0.999189230 0.492104950 H9 H -0.065705300 1.094896060 0.788411620 H10 H -0.049746550 0.769028160 0.842614920 H11 H 0.434482270 1.126297850 0.391187530 H12 H 0.279783120 1.349799960 0.466398300 H13 H 0.395941510 1.391449540 0.367144640 H14 H -0.159596560 0.981566620 0.884925630 H15 H -0.178444200 0.318754830 0.182123990 H16 H 0.006614050 0.412652750 0.341114440 H17 H -0.193840820 0.601461490 0.245493630 H18 H 0.741365100 1.004870280 1.030296750 H19 H 0.578647260 0.839352510 0.868591010 H20 H 0.608028340 1.199601390 0.984874780 N1 N -0.114059980 0.962338990 0.853298080 N2 N 0.377099760 1.324722160 0.395481030 N3 N 0.674709880 1.008085250 0.982780920 N4 N -0.138537330 0.401457210 0.232857290 O1 O 0.485597170 1.302115580 0.315330990 O2 O -0.170637740 0.817937170 0.927088040 O3 O 0.785396820 1.193519900 1.111980090 O4 O -0.301244360 0.382955430 0.109959030 #END data_SH1_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 10.6578 _cell_length_b 24.8238 _cell_length_c 11.7562 _cell_angle_alpha 90.0 _cell_angle_beta 79.7734 _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 0.158586860 0.113497630 0.818940320 C2 C 0.076631950 0.070786170 0.772633800 C3 C 0.090339700 0.019339350 0.826586990 C4 C 0.025275910 -0.024526140 0.797662280 C5 C -0.056076910 -0.019194950 0.714020460 C6 C -0.070349590 0.032458080 0.659361220 C7 C 0.000254950 0.077425870 0.692844360 C8 C 0.220552180 0.080946510 0.905087250 C9 C 0.178460090 0.025561510 0.907698290 C10 C 0.222270540 -0.010614950 0.978993790 C11 C 0.309633380 0.006634170 1.050669510 C12 C 0.352418820 0.062313450 1.048501200 C13 C 0.303453150 0.098832530 0.971882870 C14 C 0.255733630 0.140339220 0.723962060 C15 C 0.236080510 0.197936250 0.724746540 C16 C 0.312632950 0.229791320 0.646757810 C17 C 0.411864710 0.205849590 0.564762960 C18 C 0.432214800 0.147908830 0.563464010 C19 C 0.348971280 0.116134290 0.647415170 C20 C 0.081397210 0.161918920 0.874069990 C21 C 0.129325230 0.211150180 0.816660070 C22 C 0.073971370 0.259333160 0.852233630 C23 C -0.031223040 0.260693480 0.946210260 C24 C -0.079974670 0.211307140 1.004407920 C25 C -0.018309920 0.161598630 0.963640330 C26 C -0.181912240 0.213073850 1.095324520 C27 C -0.244503380 0.262147810 1.137096330 C28 C -0.090872340 0.308308260 0.985770950 C29 C 0.528598690 0.125131110 0.483694030 C30 C 0.612371610 0.156090880 0.399493460 C31 C 0.492150320 0.236148760 0.483912110 C32 C -0.149373790 0.037180920 0.578451670 C33 C -0.220381580 -0.007105970 0.544028080 C34 C -0.124145150 -0.062233200 0.681486240 C35 C 0.437038190 0.078599990 1.118274490 C36 C 0.486799190 0.042846400 1.195059810 C37 C 0.357025640 -0.028247250 1.124438150 H1 H 0.033927940 -0.063611570 0.836929860 H2 H -0.009216870 0.116260750 0.652989760 H3 H 0.192122980 -0.052438290 0.982567860 H4 H 0.334307030 0.140511560 0.969106180 H5 H 0.299843880 0.273152720 0.645540820 H6 H 0.362719850 0.072856000 0.647733640 H7 H 0.108171540 0.296877810 0.810560490 H8 H -0.053367150 0.124366240 1.006010390 H9 H 0.483850920 0.279550900 0.478669420 H10 H 0.544555940 0.082050090 0.481997750 H11 H -0.218934200 0.176550270 1.139229790 H12 H -0.060854390 0.346964300 0.947512160 H13 H -0.232789660 0.343455150 1.102753530 H14 H 0.643081340 0.235055530 0.348875590 H15 H 0.473347330 -0.036742690 1.244674100 H16 H 0.330309400 -0.070395630 1.131595140 H17 H 0.469482510 0.119947340 1.117319090 H18 H -0.249476580 -0.087799970 0.579250270 H19 H -0.119220450 -0.102146630 0.717771270 H20 H -0.160674910 0.075441730 0.537258880 N1 N 0.584724430 0.212553220 0.407794690 N2 N -0.189663110 0.308395990 1.074353510 N3 N -0.199972440 -0.056058620 0.602561260 N4 N 0.439104860 -0.010914950 1.190909640 O1 O -0.334627650 0.268575380 1.216047060 O2 O 0.700056350 0.140510240 0.325383210 O3 O -0.292532720 -0.007713220 0.474048270 O4 O 0.561391050 0.052603860 1.260175810 #END data_SH1_01776 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.8021 _cell_length_b 14.4287 _cell_length_c 34.1983 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.690445340 0.482814100 0.898643690 C2 C 0.729881220 0.513477600 0.862277430 C3 C 0.714290500 0.608703440 0.852828740 C4 C 0.744070440 0.650093710 0.821314410 C5 C 0.790544820 0.598763780 0.797858520 C6 C 0.806483980 0.502896040 0.807191340 C7 C 0.773763210 0.462501010 0.840696210 C8 C 0.650673630 0.570693590 0.908949320 C9 C 0.665792570 0.643740800 0.881408920 C10 C 0.635652480 0.728421570 0.885208110 C11 C 0.589272490 0.744179270 0.916479910 C12 C 0.573809700 0.670986500 0.944309700 C13 C 0.606896130 0.583034920 0.939020520 C14 C 0.645248760 0.398229540 0.891378690 C15 C 0.663103220 0.323891720 0.917729200 C16 C 0.628967780 0.241699830 0.916225750 C17 C 0.575702630 0.229822020 0.888531050 C18 C 0.557449470 0.304336490 0.861919360 C19 C 0.594964990 0.389546940 0.864680830 C20 C 0.735995300 0.448850820 0.931965670 C21 C 0.718672160 0.354887510 0.942581090 C22 C 0.753197730 0.310989800 0.971783480 C23 C 0.806342700 0.358449700 0.991668240 C24 C 0.824058910 0.453026930 0.981143980 C25 C 0.786144810 0.496183870 0.950184320 C26 C 0.875621090 0.498356480 1.000585110 C27 C 0.913914230 0.456549040 1.031461410 C28 C 0.842953150 0.317377760 1.021427820 C29 C 0.505778560 0.292113450 0.835210660 C30 C 0.467884320 0.207829720 0.832026860 C31 C 0.539471800 0.148150280 0.885735180 C32 C 0.851558780 0.453804740 0.784280480 C33 C 0.884610680 0.492819230 0.750830290 C34 C 0.822138590 0.637166370 0.765638930 C35 C 0.528821060 0.686979000 0.974492190 C36 C 0.495405980 0.774028860 0.980225890 C37 C 0.557321150 0.828498210 0.921716540 H1 H 0.733214740 0.721524380 0.813596980 H2 H 0.785040030 0.391082610 0.848100770 H3 H 0.646150130 0.784433500 0.864912770 H4 H 0.595980120 0.527633300 0.959491900 H5 H 0.641399400 0.184788440 0.935692500 H6 H 0.582062220 0.445879780 0.845066920 H7 H 0.741170150 0.240436220 0.980311290 H8 H 0.798646430 0.566697320 0.941942460 H9 H 0.549648430 0.089077420 0.904395920 H10 H 0.491790420 0.347135050 0.815274780 H11 H 0.889210370 0.568754140 0.992979150 H12 H 0.833184970 0.247170230 1.031160240 H13 H 0.919256670 0.333040240 1.061388740 H14 H 0.463337480 0.078836640 0.857557000 H15 H 0.490737600 0.903361910 0.955011160 H16 H 0.565843950 0.886834120 0.902377730 H17 H 0.516961360 0.632973980 0.995363620 H18 H 0.888551410 0.615936480 0.720543630 H19 H 0.813247460 0.708083940 0.756563620 H20 H 0.863774230 0.382418270 0.790972420 N1 N 0.489605920 0.138901850 0.859403150 N2 N 0.892699160 0.363663700 1.039626880 N3 N 0.865641900 0.587250930 0.744092220 N4 N 0.513918530 0.841383650 0.951400600 O1 O 0.960173690 0.489562000 1.050568480 O2 O 0.421588670 0.189230850 0.809748770 O3 O 0.925009540 0.456430350 0.728611460 O4 O 0.455043020 0.795995060 1.005608360 #END data_SH1_01777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.4594 _cell_length_b 13.3247 _cell_length_c 45.6699 _cell_angle_alpha 90.0 _cell_angle_beta 30.7215 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409166540 1.169194700 0.207361080 C2 C 0.452064750 1.276410280 0.186741250 C3 C 0.437403050 1.322187500 0.165394210 C4 C 0.470199290 1.418134510 0.144806420 C5 C 0.518907930 1.472667630 0.144528160 C6 C 0.533922940 1.427084080 0.165947050 C7 C 0.497982590 1.325827240 0.187178620 C8 C 0.368450170 1.158641320 0.195507450 C9 C 0.386196980 1.250076300 0.170765510 C10 C 0.355721860 1.256926260 0.156816500 C11 C 0.306371520 1.173386350 0.166831040 C12 C 0.288254750 1.081117510 0.191718520 C13 C 0.321832030 1.077720450 0.205646930 C14 C 0.489671920 1.089710780 0.176799720 C15 C 0.456511510 1.033224150 0.217990570 C16 C 0.517096870 0.958268440 0.199849240 C17 C 0.613077230 0.936210900 0.140105620 C18 C 0.646950730 0.992743450 0.098400330 C19 C 0.580316050 1.070954400 0.119714160 C20 C 0.326479600 1.152037110 0.270401340 C21 C 0.356584870 1.071391040 0.275306000 C22 C 0.293705420 1.043593860 0.327982370 C23 C 0.198363710 1.094628280 0.377982360 C24 C 0.167553560 1.175864300 0.373378030 C25 C 0.236522120 1.202259460 0.316905790 C26 C 0.075059000 1.224804780 0.422073990 C27 C 0.005433810 1.199605050 0.478624120 C28 C 0.131784150 1.069637370 0.432345240 C29 C 0.740039980 0.970768430 0.040639160 C30 C 0.807380920 0.893232510 0.018621550 C31 C 0.677424170 0.861175720 0.119361030 C32 C 0.581196090 1.480554580 0.165478220 C33 C 0.617469250 1.581371300 0.144519660 C34 C 0.553602210 1.569946200 0.124190630 C35 C 0.240387260 1.000656580 0.201244820 C36 C 0.206442940 1.002632200 0.187663600 C37 C 0.273949720 1.176172270 0.153540910 H1 H 0.460101820 1.454219490 0.128533280 H2 H 0.508519370 1.290620600 0.203324420 H3 H 0.368153780 1.324757340 0.138184790 H4 H 0.308969580 1.009523260 0.224237950 H5 H 0.493949940 0.914740570 0.229918090 H6 H 0.604317700 1.113908500 0.089238750 H7 H 0.314542040 0.983267110 0.332823110 H8 H 0.214812700 1.262652750 0.312644880 H9 H 0.658308740 0.815354190 0.147354500 H10 H 0.765963530 1.012387860 0.009245880 H11 H 0.051401950 1.285367030 0.419121140 H12 H 0.148557330 1.010123900 0.439757710 H13 H -0.005711350 1.100141950 0.518286790 H14 H 0.813948620 0.786957490 0.048112280 H15 H 0.204229920 1.099153510 0.153556920 H16 H 0.284333470 1.241815270 0.134872120 H17 H 0.226538120 0.931639730 0.219746830 H18 H 0.624341080 1.690693330 0.109461070 H19 H 0.545596210 1.609695160 0.107452030 H20 H 0.592743220 1.447329360 0.181322810 N1 N 0.767296200 0.842047920 0.062927850 N2 N 0.042581740 1.118937710 0.478634990 N3 N 0.599167280 1.619466320 0.124437860 N4 N 0.227712820 1.096457550 0.163431510 O1 O -0.077638830 1.237272840 0.524377520 O2 O 0.890721080 0.867326150 -0.031080420 O3 O 0.659991880 1.635538740 0.142013190 O4 O 0.163673030 0.936709030 0.194110350 #END data_SH1_01778 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.3173 _cell_length_b 12.2983 _cell_length_c 24.6906 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.956434910 0.743008970 0.336060110 C2 C 0.915366530 0.695262910 0.298955220 C3 C 0.885375990 0.615988640 0.327994240 C4 C 0.846509720 0.563250850 0.302410440 C5 C 0.835773520 0.586931660 0.246963110 C6 C 0.865794960 0.666624160 0.217476770 C7 C 0.906312210 0.719935370 0.246273670 C8 C 0.946692860 0.682533500 0.389382500 C9 C 0.904555840 0.608199050 0.383366860 C10 C 0.889386680 0.545840770 0.426199440 C11 C 0.915372350 0.554620540 0.476778150 C12 C 0.957814840 0.629258620 0.483132980 C13 C 0.972308940 0.693120560 0.436776550 C14 C 1.010493180 0.727237280 0.314227380 C15 C 1.035434660 0.831147370 0.308009180 C16 C 1.084127830 0.835820640 0.288991950 C17 C 1.110110000 0.737637380 0.275358560 C18 C 1.085249850 0.632759350 0.281515130 C19 C 1.033933410 0.632252070 0.301703820 C20 C 0.953178750 0.867014070 0.341664480 C21 C 1.000338460 0.916738020 0.324807980 C22 C 1.005668050 1.027166940 0.326544690 C23 C 0.964447750 1.092871930 0.345064210 C24 C 0.916870530 1.043398290 0.362095250 C25 C 0.913189310 0.926724910 0.359500780 C26 C 0.877184060 1.107781530 0.379957110 C27 C 0.880135750 1.223997640 0.382818230 C28 C 0.967743050 1.204979850 0.347647860 C29 C 1.110756480 0.538158430 0.268197490 C30 C 1.161821980 0.537041160 0.248046260 C31 C 1.159403940 0.737576710 0.255952770 C32 C 0.855081910 0.688943720 0.163784670 C33 C 0.814924340 0.636722490 0.134453550 C34 C 0.796910140 0.536002120 0.219075510 C35 C 0.982717680 0.637139420 0.532294730 C36 C 0.968843620 0.574262380 0.578871970 C37 C 0.901638620 0.493497290 0.521454480 H1 H 0.823420170 0.503364870 0.323315510 H2 H 0.929100260 0.779610310 0.224935490 H3 H 0.857850700 0.489391790 0.422732630 H4 H 1.003877220 0.749216610 0.440760230 H5 H 1.103706740 0.912834900 0.283949710 H6 H 1.014786470 0.554788210 0.306555060 H7 H 1.040694540 1.066506920 0.314108500 H8 H 0.877996110 0.888405770 0.372045630 H9 H 1.180796650 0.811947630 0.250109740 H10 H 1.092600610 0.459681240 0.272632660 H11 H 0.841612430 1.071777250 0.392723560 H12 H 1.001734130 1.248618890 0.335763900 H13 H 0.931102530 1.346842080 0.366984780 H14 H 1.219028710 0.644687410 0.229258930 H15 H 0.916446340 0.458327490 0.601054630 H16 H 0.870495330 0.435895040 0.520354740 H17 H 1.014351950 0.692435270 0.537454020 H18 H 0.759121250 0.522171320 0.146809500 H19 H 0.772653620 0.475605060 0.237859810 H20 H 0.877192540 0.748116590 0.141468050 N1 N 1.182924660 0.643968750 0.243450160 N2 N 0.928357290 1.264779120 0.365231340 N3 N 0.787663140 0.559866930 0.166918420 N4 N 0.926759020 0.503427780 0.568543750 O1 O 0.847818980 1.288693500 0.397786000 O2 O 1.187957550 0.459186350 0.235046800 O3 O 0.802046710 0.649777220 0.087354150 O4 O 0.987904100 0.574356230 0.623993050 #END data_SH1_01779 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.0194 _cell_length_b 21.0194 _cell_length_c 21.0194 _cell_angle_alpha 114.118 _cell_angle_beta 114.118 _cell_angle_gamma 114.118 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.461100720 0.778250100 0.359480490 C2 C 0.431194500 0.683972860 0.329245090 C3 C 0.490116480 0.673200060 0.317211370 C4 C 0.475524990 0.593832960 0.290294540 C5 C 0.401886490 0.521846200 0.274184010 C6 C 0.342304270 0.532201400 0.286160000 C7 C 0.360577060 0.617147220 0.314611730 C8 C 0.543383490 0.820153880 0.363422880 C9 C 0.558817820 0.756591130 0.338145750 C10 C 0.629112470 0.780260560 0.337098160 C11 C 0.687026400 0.867954450 0.361084940 C12 C 0.671905210 0.932283080 0.386597190 C13 C 0.596924180 0.904041180 0.386614320 C14 C 0.378345720 0.763085200 0.289937290 C15 C 0.363069380 0.816246290 0.340650410 C16 C 0.292407650 0.812792900 0.292064110 C17 C 0.233970360 0.756485340 0.191169980 C18 C 0.248933850 0.702796190 0.139652050 C19 C 0.324302730 0.708816990 0.194141040 C20 C 0.491471150 0.845775250 0.455323580 C21 C 0.432337620 0.866877550 0.441921560 C22 C 0.447258500 0.925980910 0.518462770 C23 C 0.521435250 0.966602520 0.611472250 C24 C 0.581236650 0.945688940 0.625508160 C25 C 0.562617220 0.883015900 0.542560220 C26 C 0.652872960 0.985396050 0.715887530 C27 C 0.672463750 1.047904400 0.799271400 C28 C 0.539674760 1.026846340 0.691429640 C29 C 0.191940620 0.648491310 0.041937270 C30 C 0.116598310 0.641615180 -0.013496950 C31 C 0.161468760 0.750414230 0.138425130 C32 C 0.271175320 0.462054050 0.270365240 C33 C 0.251927160 0.377041210 0.242018880 C34 C 0.383975920 0.440089990 0.246842410 C35 C 0.728401500 1.017043760 0.409717540 C36 C 0.803345120 1.046355750 0.410093000 C37 C 0.759152900 0.895484230 0.361191160 H1 H 0.518799570 0.584036120 0.280768790 H2 H 0.316853620 0.626091740 0.323895670 H3 H 0.642153830 0.733761920 0.318367900 H4 H 0.584607270 0.951116220 0.405452280 H5 H 0.279472760 0.852055430 0.328479620 H6 H 0.336501400 0.669250650 0.156924880 H7 H 0.403835040 0.942957350 0.510302730 H8 H 0.606508070 0.866623100 0.551664420 H9 H 0.145329550 0.788031230 0.170936670 H10 H 0.202487440 0.608268370 0.002913830 H11 H 0.697785310 0.970291210 0.727114450 H12 H 0.498652680 1.046269370 0.687574690 H13 H 0.622773930 1.108083070 0.836240780 H14 H 0.054647130 0.692848200 0.005505440 H15 H 0.865208480 0.997986310 0.383944730 H16 H 0.775372530 0.851959990 0.343097210 H17 H 0.717739120 1.065427750 0.428808070 H18 H 0.301600410 0.313872510 0.212158050 H19 H 0.424866730 0.426511980 0.236268090 H20 H 0.226430760 0.469062280 0.279081720 N1 N 0.107598740 0.696888270 0.043572080 N2 N 0.609922860 1.064034920 0.778073110 N3 N 0.314218450 0.373529460 0.232169930 N4 N 0.812543450 0.978397800 0.384066890 O1 O 0.733320750 1.086872240 0.882001720 O2 O 0.062106890 0.596272640 -0.099424650 O3 O 0.191522590 0.310775390 0.226170510 O4 O 0.857365540 1.118977660 0.429122560 #END data_SH1_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 8.5435 _cell_length_b 12.4907 _cell_length_c 34.2459 _cell_angle_alpha 90.0 _cell_angle_beta 61.1083 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.938087220 0.058231050 0.118677150 C2 C 0.902478080 -0.054257700 0.106786730 C3 C 1.015623520 -0.074825200 0.059787850 C4 C 1.005547320 -0.170826450 0.042025410 C5 C 0.882831000 -0.250416640 0.070133790 C6 C 0.768536160 -0.230285860 0.117468020 C7 C 0.784315610 -0.127874110 0.134538500 C8 C 1.083634090 0.099695170 0.073451510 C9 C 1.126559940 0.019442300 0.039376070 C10 C 1.253555400 0.039913020 -0.003605400 C11 C 1.343267440 0.140818050 -0.014577420 C12 C 1.300762670 0.221976980 0.019542830 C13 C 1.165953930 0.196460790 0.064312490 C14 C 0.770890480 0.129261460 0.139695330 C15 C 0.736321090 0.165847710 0.183167200 C16 C 0.592930830 0.230469730 0.207836900 C17 C 0.477883870 0.261502800 0.190416480 C18 C 0.511850890 0.224995360 0.146687710 C19 C 0.664640700 0.157036650 0.122033610 C20 C 0.995336190 0.058198820 0.154780940 C21 C 0.873753130 0.122330470 0.192405430 C22 C 0.900164200 0.133182020 0.228491360 C23 C 1.048236080 0.080873160 0.228765740 C24 C 1.171163590 0.016198930 0.191017340 C25 C 1.137468610 0.007324100 0.153818180 C26 C 1.314135410 -0.034133140 0.191625900 C27 C 1.349817320 -0.026245090 0.228339900 C28 C 1.081321350 0.089075500 0.264395750 C29 C 0.399604860 0.255526440 0.130126570 C30 C 0.246927500 0.323091710 0.154169570 C31 C 0.330922920 0.326771140 0.213929760 C32 C 0.650134260 -0.307910080 0.144394160 C33 C 0.632534640 -0.410279060 0.128011760 C34 C 0.867034450 -0.348939960 0.053940180 C35 C 1.388452230 0.319434870 0.008560820 C36 C 1.522956060 0.346277110 -0.035799070 C37 C 1.472862730 0.165820400 -0.057516930 H1 H 1.089057870 -0.188253980 0.006831710 H2 H 0.700148900 -0.111448780 0.169758540 H3 H 1.288249200 -0.019013690 -0.029813700 H4 H 1.132495690 0.256010960 0.090195770 H5 H 0.564041880 0.259030110 0.240579870 H6 H 0.692055330 0.129026960 0.089362580 H7 H 0.810784260 0.180896490 0.257167610 H8 H 1.227757090 -0.040567750 0.125369150 H9 H 0.295628230 0.357647760 0.246733590 H10 H 0.423702120 0.228804310 0.097616900 H11 H 1.406417640 -0.082455000 0.163702670 H12 H 0.996661910 0.135561650 0.293885520 H13 H 1.244846170 0.045421020 0.289998940 H14 H 0.117616200 0.402530890 0.214178130 H15 H 1.649853920 0.279022350 -0.098429680 H16 H 1.512879880 0.110176750 -0.084990770 H17 H 1.357819280 0.380389990 0.033703360 H18 H 0.739749500 -0.494266640 0.069003320 H19 H 0.946890190 -0.370733720 0.019137150 H20 H 0.564470670 -0.293742120 0.179666780 N1 N 0.224973750 0.354705490 0.196722720 N2 N 1.221638750 0.038983180 0.263755900 N3 N 0.750427530 -0.422317770 0.081149470 N4 N 1.555116890 0.261385110 -0.066886650 O1 O 1.470930080 -0.066812500 0.232563270 O2 O 0.139178400 0.355013760 0.143001910 O3 O 0.533449940 -0.484454990 0.148480900 O4 O 1.608643900 0.429090340 -0.049322440 #END data_SH1_01781 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8876 _cell_length_b 13.3375 _cell_length_c 28.2745 _cell_angle_alpha 90.0 _cell_angle_beta 83.034 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374818530 0.417058300 0.109206610 C2 C 0.345208490 0.332464000 0.087477190 C3 C 0.312402280 0.279816590 0.124369810 C4 C 0.282481640 0.201298740 0.112766390 C5 C 0.283855890 0.171722940 0.064093910 C6 C 0.316778740 0.224361850 0.026769710 C7 C 0.347546070 0.306573210 0.040861510 C8 C 0.355418430 0.407089990 0.162442650 C9 C 0.318651430 0.325516580 0.170273310 C10 C 0.296450990 0.303466850 0.215385720 C11 C 0.309787120 0.361406450 0.254605070 C12 C 0.346761840 0.443618130 0.246995760 C13 C 0.369056850 0.463789990 0.198790690 C14 C 0.434100380 0.407913850 0.098044510 C15 C 0.455396570 0.496883270 0.073878360 C16 C 0.507768070 0.504465140 0.060590440 C17 C 0.541194830 0.424134630 0.070722420 C18 C 0.520038330 0.334363260 0.095036360 C19 C 0.464606260 0.330070550 0.108279690 C20 C 0.364540650 0.520763030 0.088850830 C21 C 0.412802570 0.565983370 0.068247140 C22 C 0.412546860 0.658943580 0.047999330 C23 C 0.364417590 0.710914460 0.047338290 C24 C 0.315690480 0.665873620 0.068007350 C25 C 0.318065900 0.567810270 0.088906640 C26 C 0.269292730 0.716845990 0.067172960 C27 C 0.266154900 0.814467270 0.046535180 C28 C 0.361874790 0.805118680 0.027315250 C29 C 0.552755060 0.257002810 0.104680950 C30 C 0.608005580 0.259910990 0.091775860 C31 C 0.594470570 0.427803890 0.058099630 C32 C 0.317824930 0.195102650 -0.020257260 C33 C 0.287488470 0.113486090 -0.034964720 C34 C 0.254397700 0.092820040 0.050328150 C35 C 0.359404050 0.499266420 0.285227330 C36 C 0.337623900 0.480312970 0.333442370 C37 C 0.288512720 0.342401440 0.300991200 H1 H 0.257513630 0.160528280 0.139805520 H2 H 0.372328120 0.346706510 0.013509370 H3 H 0.268727600 0.242586960 0.222218840 H4 H 0.396706590 0.524811920 0.192433970 H5 H 0.524734220 0.570485850 0.042396710 H6 H 0.448132710 0.263701280 0.126435420 H7 H 0.448260780 0.694548650 0.032284510 H8 H 0.282114390 0.533054350 0.104495580 H9 H 0.613539720 0.491749920 0.039896910 H10 H 0.537405580 0.189866420 0.122763160 H11 H 0.232807980 0.683995520 0.082457000 H12 H 0.396236650 0.844245240 0.011127070 H13 H 0.314552130 0.921248180 0.012439470 H14 H 0.663967190 0.354448370 0.058703250 H15 H 0.285996350 0.383672360 0.371066510 H16 H 0.260672410 0.282643100 0.309926940 H17 H 0.386878770 0.560610560 0.279953270 H18 H 0.234749820 0.008735620 -0.005487200 H19 H 0.228800690 0.049474030 0.075747110 H20 H 0.342191770 0.233777450 -0.048311340 N1 N 0.624987280 0.351124910 0.068082470 N2 N 0.316051910 0.852270940 0.027186930 N3 N 0.256458630 0.066620810 0.004273230 N4 N 0.301763730 0.398130300 0.337204910 O1 O 0.227705570 0.866254640 0.043755470 O2 O 0.640493490 0.196621410 0.098383550 O3 O 0.285270340 0.081169750 -0.075105260 O4 O 0.345807890 0.524115750 0.369749230 #END data_SH1_01782 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 25.807 _cell_length_b 25.807 _cell_length_c 18.9369 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148741520 0.601342710 0.124960810 C2 C 0.202042740 0.601858670 0.160775760 C3 C 0.229152400 0.553931390 0.146977910 C4 C 0.277590500 0.546213280 0.174092980 C5 C 0.301154520 0.585703010 0.216024410 C6 C 0.274104300 0.634041310 0.230131260 C7 C 0.223159930 0.640263490 0.200345490 C8 C 0.148311260 0.548005840 0.089243710 C9 C 0.196252390 0.520956850 0.103172590 C10 C 0.204040940 0.472498160 0.076161620 C11 C 0.164610890 0.448854520 0.034209190 C12 C 0.116260100 0.475844720 0.019969480 C13 C 0.109962220 0.526812830 0.049649050 C14 C 0.103733510 0.609219080 0.176748370 C15 C 0.073428150 0.653912290 0.156602570 C16 C 0.031268830 0.667982140 0.195778320 C17 C 0.017409570 0.638309050 0.256554220 C18 C 0.047727150 0.593276840 0.277147980 C19 C 0.091780410 0.580083830 0.234118110 C20 C 0.140888600 0.646297590 0.073078220 C21 C 0.096180550 0.676617960 0.093123190 C22 C 0.082133560 0.718744370 0.053867090 C23 C 0.111844550 0.732555220 -0.006893790 C24 C 0.156888780 0.702220670 -0.027391080 C25 C 0.170055750 0.658201740 0.015719220 C26 C 0.185399880 0.715936520 -0.086328430 C27 C 0.172899080 0.759604320 -0.129867470 C28 C 0.099401480 0.774792880 -0.048516420 C29 C 0.033967200 0.564803730 0.336100070 C30 C -0.009730100 0.577336000 0.379567020 C31 C -0.024862120 0.650776290 0.298099000 C32 C 0.297274490 0.672032090 0.270814010 C33 C 0.347933450 0.666541640 0.300900450 C34 C 0.350075770 0.579961890 0.244785580 C35 C 0.078326730 0.452597150 -0.020731120 C36 C 0.083891650 0.401911560 -0.050708280 C37 C 0.170421430 0.399906790 0.005557650 H1 H 0.298767800 0.510563030 0.164504050 H2 H 0.202406830 0.676060630 0.210307260 H3 H 0.239702670 0.451364530 0.085848180 H4 H 0.074156290 0.547524570 0.039588920 H5 H 0.007870900 0.701385830 0.181771040 H6 H 0.114847870 0.546626530 0.248672680 H7 H 0.048721300 0.742153530 0.067800780 H8 H 0.203521340 0.635123080 0.001233140 H9 H -0.049590150 0.683660740 0.286661710 H10 H 0.056269150 0.531218250 0.351881640 H11 H 0.218993480 0.693621010 -0.102042550 H12 H 0.066509570 0.799529710 -0.037153280 H13 H 0.118656050 0.817898800 -0.135564270 H14 H -0.068028800 0.631582880 0.385116740 H15 H 0.137266170 0.342737900 -0.054486870 H16 H 0.205151370 0.377029700 0.013476100 H17 H 0.042199830 0.472350050 -0.031645210 H18 H 0.407148470 0.613220260 0.304894360 H19 H 0.372991910 0.545244730 0.236972610 H20 H 0.277478030 0.708151320 0.281628890 N1 N -0.037003750 0.622167310 0.354986160 N2 N 0.128048240 0.786892740 -0.105383750 N3 N 0.371298400 0.617755990 0.284037400 N4 N 0.132683120 0.378609670 -0.033718420 O1 O 0.195063810 0.775305070 -0.182717080 O2 O -0.025462190 0.555214490 0.432430780 O3 O 0.372112840 0.697209270 0.337381800 O4 O 0.053281560 0.377666260 -0.087189320 #END data_SH1_01783 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.579 _cell_length_b 16.3341 _cell_length_c 24.128 _cell_angle_alpha 90.0 _cell_angle_beta 141.231 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.803775930 0.177125860 0.272441510 C2 C 0.933357630 0.150173120 0.369597660 C3 C 0.883753370 0.130285180 0.401476580 C4 C 0.981897440 0.104747180 0.486794690 C5 C 1.133316560 0.097878650 0.544046340 C6 C 1.184044020 0.117786210 0.512422130 C7 C 1.076266650 0.144395570 0.421992690 C8 C 0.674894390 0.170506460 0.252251830 C9 C 0.725486500 0.142730640 0.329620350 C10 C 0.628082280 0.132567160 0.326154410 C11 C 0.476457680 0.149519150 0.245813740 C12 C 0.424739420 0.177495790 0.167679280 C13 C 0.531761600 0.187233150 0.174778160 C14 C 0.822539960 0.263164270 0.256838410 C15 C 0.814715930 0.260132230 0.193378990 C16 C 0.828834650 0.330378000 0.169777680 C17 C 0.851279640 0.406548670 0.208121760 C18 C 0.859261520 0.410071840 0.272031260 C19 C 0.843743640 0.334345820 0.294675320 C20 C 0.784345420 0.124647090 0.211091230 C21 C 0.791333470 0.175312920 0.165368710 C22 C 0.776566720 0.140758610 0.107159660 C23 C 0.754274240 0.054521250 0.091884530 C24 C 0.747118430 0.003141100 0.137660990 C25 C 0.763291270 0.042531480 0.198302280 C26 C 0.725508540 -0.080316720 0.122393930 C27 C 0.709194260 -0.120609290 0.062307350 C28 C 0.738672640 0.016315720 0.033726540 C29 C 0.881019750 0.484161020 0.308765540 C30 C 0.896715320 0.560141610 0.287058320 C31 C 0.866250860 0.479498870 0.186640770 C32 C 1.330934900 0.110932610 0.568419510 C33 C 1.439785380 0.084565410 0.658599730 C34 C 1.237378680 0.072358320 0.630972130 C35 C 0.277657720 0.193733940 0.090199520 C36 C 0.169551400 0.184406410 0.081872100 C37 C 0.373119280 0.140296180 0.238571920 H1 H 0.947438020 0.089441490 0.512349450 H2 H 1.112089590 0.159499310 0.397257270 H3 H 0.663285710 0.111774350 0.383336090 H4 H 0.495203480 0.208047100 0.117182840 H5 H 0.823376000 0.329749050 0.122270280 H6 H 0.849414080 0.335788230 0.342227450 H7 H 0.781399890 0.177463410 0.071981700 H8 H 0.758236180 0.005185450 0.233028300 H9 H 0.861722010 0.482567700 0.139674230 H10 H 0.887117220 0.487456310 0.356388120 H11 H 0.720015380 -0.119109930 0.156121900 H12 H 0.742565800 0.049837920 -0.003170200 H13 H 0.706534560 -0.092406960 -0.022061010 H14 H 0.898125810 0.603407310 0.207625860 H15 H 0.156248900 0.149771500 0.157450210 H16 H 0.401914420 0.119760430 0.293432480 H17 H 0.238023610 0.214584910 0.031668560 H18 H 1.454571160 0.047718580 0.746930950 H19 H 1.209341290 0.056289950 0.660028880 H20 H 1.369836960 0.125594750 0.545543730 N1 N 0.887262050 0.550268770 0.223740450 N2 N 0.717836350 -0.064935300 0.020648870 N3 N 1.379102640 0.066463340 0.683351350 N4 N 0.231181050 0.156684720 0.162155910 O1 O 0.689785370 -0.193283090 0.043670220 O2 O 0.916220990 0.628730230 0.315060480 O3 O 1.571541270 0.076254620 0.713761580 O4 O 0.037724270 0.196811470 0.017359360 #END data_SH1_01784 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.236 _cell_length_b 25.3871 _cell_length_c 26.4085 _cell_angle_alpha 90.0 _cell_angle_beta 85.6942 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154224480 1.130694070 0.579688250 C2 C 0.222896280 1.175364300 0.600149350 C3 C 0.298430800 1.195856430 0.560275780 C4 C 0.367742470 1.236071270 0.570331130 C5 C 0.365032920 1.257631610 0.620349170 C6 C 0.289225510 1.237208960 0.660672040 C7 C 0.217916070 1.194827400 0.648114730 C8 C 0.198613520 1.127867570 0.523877820 C9 C 0.283556850 1.166775100 0.513571360 C10 C 0.334487020 1.171059190 0.465920690 C11 C 0.303283810 1.136939500 0.426511120 C12 C 0.217859770 1.097685960 0.436603530 C13 C 0.166757110 1.094764660 0.487434270 C14 C 0.164906220 1.078576860 0.608269290 C15 C 0.058609020 1.060990430 0.629153980 C16 C 0.049346360 1.015143510 0.656210880 C17 C 0.145114310 0.984830390 0.663673730 C18 C 0.252370830 1.002282900 0.642763140 C19 C 0.257715260 1.050857460 0.614560030 C20 C 0.030475580 1.140978510 0.586465850 C21 C -0.023707250 1.099202070 0.615804610 C22 C -0.134679140 1.100568530 0.626369630 C23 C -0.196525160 1.143425500 0.608283030 C24 C -0.142553880 1.185611690 0.578731130 C25 C -0.025493290 1.182319920 0.568631580 C26 C -0.203219670 1.226940420 0.561402010 C27 C -0.319752500 1.230897390 0.571073720 C28 C -0.308980850 1.146818330 0.617858700 C29 C 0.344598580 0.972627600 0.650209130 C30 C 0.340904570 0.924197160 0.678166520 C31 C 0.140526600 0.938137410 0.690721760 C32 C 0.287277570 1.258368340 0.708983390 C33 C 0.357604830 1.300543810 0.722199670 C34 C 0.433316160 1.298340380 0.632653290 C35 C 0.188256070 1.064839670 0.398163070 C36 C 0.238172860 1.067159590 0.347354360 C37 C 0.352062230 1.139544040 0.377611180 H1 H 0.425241190 1.252161660 0.541050300 H2 H 0.160836590 1.179100470 0.677703930 H3 H 0.398525040 1.199954660 0.457196450 H4 H 0.102890230 1.065728390 0.495665750 H5 H -0.029539190 1.001074170 0.672292660 H6 H 0.337011590 1.064492400 0.598689000 H7 H -0.177331660 1.069680280 0.648326940 H8 H 0.016151210 1.213424120 0.546646590 H9 H 0.064112690 0.922195750 0.707611620 H10 H 0.424812120 0.985263460 0.634803600 H11 H -0.163852620 1.258538810 0.539376450 H12 H -0.355834830 1.117161250 0.639549380 H13 H -0.447435800 1.189765260 0.607576370 H14 H 0.227826630 0.876266980 0.717015090 H15 H 0.357248390 1.109129740 0.305569150 H16 H 0.416371410 1.167576460 0.366724530 H17 H 0.124777700 1.035490860 0.405272490 H18 H 0.479319100 1.347677050 0.688702600 H19 H 0.492281940 1.315930600 0.604995430 H20 H 0.231169450 1.243457140 0.739267440 N1 N 0.231948690 0.910420970 0.697147640 N2 N -0.365089090 1.187596110 0.600378210 N3 N 0.429004730 1.317860140 0.680029440 N4 N 0.321066850 1.106951490 0.341278220 O1 O -0.381424670 1.265264620 0.557814280 O2 O 0.416325980 0.894921510 0.687130390 O3 O 0.363128240 1.322211550 0.763243470 O4 O 0.218913370 1.040399620 0.310614400 #END data_SH1_01785 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.764 _cell_length_b 13.284 _cell_length_c 29.0487 _cell_angle_alpha 90.0 _cell_angle_beta 121.0555 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293553060 0.409295020 0.613703030 C2 C 0.214361910 0.411167730 0.563635490 C3 C 0.194737680 0.312869730 0.538824890 C4 C 0.126279800 0.297715140 0.493432700 C5 C 0.074441220 0.379417560 0.470756180 C6 C 0.093801680 0.478560130 0.495507490 C7 C 0.166615040 0.490588600 0.543279100 C8 C 0.317049590 0.299438910 0.614830000 C9 C 0.257614610 0.244452670 0.570174880 C10 C 0.266844130 0.144765160 0.563518950 C11 C 0.335396750 0.095466470 0.600875330 C12 C 0.395463760 0.150326050 0.645915470 C13 C 0.382949020 0.255212090 0.651131760 C14 C 0.347336860 0.485221870 0.611234670 C15 C 0.376774870 0.553392760 0.656398420 C16 C 0.426001690 0.627420170 0.662034160 C17 C 0.448085680 0.636906380 0.623117920 C18 C 0.418692090 0.568562370 0.577559320 C19 C 0.366992590 0.491872920 0.573456410 C20 C 0.295445910 0.441364490 0.665108710 C21 C 0.344998160 0.526539860 0.689386390 C22 C 0.354961550 0.567392840 0.735780980 C23 C 0.316189840 0.525480660 0.760022710 C24 C 0.266228560 0.439755050 0.735818350 C25 C 0.257670940 0.399487710 0.686952410 C26 C 0.228941080 0.399748440 0.759621840 C27 C 0.236741690 0.438798510 0.808239530 C28 C 0.324165860 0.563818380 0.806955780 C29 C 0.440449130 0.578400600 0.540101090 C30 C 0.491824900 0.654239100 0.543505810 C31 C 0.497729140 0.710400650 0.626834180 C32 C 0.043187850 0.557176620 0.473215820 C33 C -0.029516840 0.546654430 0.425699700 C34 C 0.004418800 0.368350880 0.424876850 C35 C 0.461630100 0.101860070 0.681865070 C36 C 0.475109390 -0.002453230 0.677331870 C37 C 0.347766350 -0.005257810 0.596083380 H1 H 0.110182990 0.224613260 0.474026520 H2 H 0.182021300 0.563993870 0.562289000 H3 H 0.223066820 0.101775420 0.530316380 H4 H 0.427120440 0.297332820 0.684473950 H5 H 0.448918840 0.679581020 0.695589140 H6 H 0.344488090 0.440230320 0.539744180 H7 H 0.391865160 0.631372380 0.754815690 H8 H 0.220647170 0.335552350 0.668334180 H9 H 0.522366450 0.764471370 0.659428560 H10 H 0.418907010 0.527920210 0.506046910 H11 H 0.191627140 0.335950090 0.741934870 H12 H 0.360202370 0.627541780 0.827699890 H13 H 0.293159150 0.551465520 0.863249340 H14 H 0.553915280 0.771637970 0.592675490 H15 H 0.421390330 -0.123506030 0.627999510 H16 H 0.306115510 -0.051844430 0.563773650 H17 H 0.506688430 0.141998480 0.715523690 H18 H -0.094396980 0.437741890 0.370803740 H19 H -0.014654000 0.297196320 0.403825540 H20 H 0.057038410 0.631261810 0.491321420 N1 N 0.517526590 0.717574910 0.589638150 N2 N 0.286989880 0.522895580 0.828872570 N3 N -0.043224730 0.446529440 0.404419440 N4 N 0.412807900 -0.049704540 0.631823890 O1 O 0.206886790 0.409881540 0.832730490 O2 O 0.514901340 0.670028760 0.513061270 O3 O -0.078486260 0.610197330 0.402564330 O4 O 0.530852240 -0.052855960 0.706411910 #END data_SH1_01786 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7726 _cell_length_b 13.2856 _cell_length_c 30.2161 _cell_angle_alpha 90.0 _cell_angle_beta 105.2672 _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 0.402159390 0.938239730 0.609862780 C2 C 0.450045670 1.033314960 0.619961960 C3 C 0.448709290 1.074926270 0.663913980 C4 C 0.487859470 1.160188530 0.679683540 C5 C 0.529956430 1.207733140 0.652518270 C6 C 0.531566240 1.166281240 0.608248310 C7 C 0.489382840 1.076332430 0.593192710 C8 C 0.373338140 0.930009980 0.652738300 C9 C 0.401742780 1.011665670 0.683985480 C10 C 0.382865170 1.018763030 0.724554730 C11 C 0.335040430 0.945169330 0.735822310 C12 C 0.306238230 0.862776220 0.704541350 C13 C 0.327782070 0.858697670 0.662241250 C14 C 0.340417390 0.944878350 0.565144180 C15 C 0.347155660 0.863863250 0.534604570 C16 C 0.297524880 0.855572750 0.492638520 C17 C 0.239145400 0.927274650 0.479219280 C18 C 0.232013570 1.009009550 0.509777980 C19 C 0.285720120 1.014412660 0.553607720 C20 C 0.444854410 0.844762910 0.601604460 C21 C 0.411107680 0.802561080 0.556929710 C22 C 0.440495390 0.718527880 0.542546320 C23 C 0.504576450 0.672863310 0.571867920 C24 C 0.538840190 0.714915170 0.616877420 C25 C 0.505740870 0.803500810 0.630415210 C26 C 0.600895490 0.670108450 0.645003650 C27 C 0.634617570 0.581945020 0.632126370 C28 C 0.536636250 0.587772550 0.559063680 C29 C 0.175266500 1.078044440 0.496447720 C30 C 0.121310620 1.073899680 0.452974000 C31 C 0.187379540 0.922492210 0.437169340 C32 C 0.572509170 1.212924430 0.582209160 C33 C 0.614826240 1.302472010 0.596617330 C34 C 0.570588420 1.294145830 0.666786430 C35 C 0.259964030 0.791897380 0.715788010 C36 C 0.237915240 0.794711880 0.757714990 C37 C 0.314135000 0.948673450 0.776395020 H1 H 0.487769080 1.192945600 0.712576100 H2 H 0.489932810 1.044344080 0.560268250 H3 H 0.403455020 1.079360060 0.748614900 H4 H 0.306837620 0.797787560 0.638491410 H5 H 0.301372660 0.795423740 0.469069210 H6 H 0.281278500 1.074865070 0.576845510 H7 H 0.416194210 0.685362090 0.509150790 H8 H 0.530537530 0.835902830 0.663866310 H9 H 0.188483980 0.864159270 0.412290830 H10 H 0.169459940 1.139156280 0.518935460 H11 H 0.626825710 0.700805190 0.678567050 H12 H 0.514785660 0.551461980 0.526165970 H13 H 0.620044730 0.484091930 0.577680540 H14 H 0.095361130 0.986896870 0.394575350 H15 H 0.254040240 0.881575510 0.815902620 H16 H 0.332959600 1.007377110 0.801671740 H17 H 0.238222790 0.730277190 0.692748460 H18 H 0.639289080 1.400562290 0.651244130 H19 H 0.572549100 1.330131520 0.699270860 H20 H 0.574084540 1.182689060 0.549213010 N1 N 0.133032210 0.990971970 0.425444250 N2 N 0.596924050 0.546403860 0.587341200 N3 N 0.609688240 1.337285490 0.640523090 N4 N 0.269075240 0.878414150 0.786109500 O1 O 0.689037050 0.536184280 0.653934980 O2 O 0.069214370 1.130225620 0.437606590 O3 O 0.652769070 1.349879920 0.576678950 O4 O 0.197647680 0.736756030 0.771206590 #END data_SH1_01787 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 14.5283 _cell_length_b 17.0173 _cell_length_c 17.8158 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249942140 0.629580080 0.749998430 C2 C 0.329957510 0.686244100 0.764962290 C3 C 0.298945360 0.766685820 0.759164440 C4 C 0.359484010 0.826949950 0.770480220 C5 C 0.453296330 0.809942870 0.788009050 C6 C 0.485004980 0.729124650 0.793940390 C7 C 0.418505440 0.667772580 0.781517940 C8 C 0.169936530 0.686253660 0.735036230 C9 C 0.200957950 0.766691920 0.740844670 C10 C 0.140426930 0.826962450 0.729528050 C11 C 0.046615500 0.809963370 0.711989020 C12 C 0.014898350 0.729148360 0.706049690 C13 C 0.081388980 0.667789860 0.718472210 C14 C 0.268294230 0.572906500 0.684757370 C15 C 0.261221620 0.492468480 0.710063070 C16 C 0.275123460 0.432199300 0.660704550 C17 C 0.296604660 0.449199820 0.584198420 C18 C 0.303830290 0.530014810 0.558324410 C19 C 0.288572410 0.591371940 0.612542920 C20 C 0.231600220 0.572915730 0.815251210 C21 C 0.238755940 0.492473950 0.789969640 C22 C 0.224903090 0.432209420 0.839342010 C23 C 0.203389390 0.449217040 0.915839640 C24 C 0.196071580 0.530034210 0.941689270 C25 C 0.211276620 0.591387180 0.887456170 C26 C 0.175213840 0.545858280 1.015899370 C27 C 0.159862690 0.485595910 1.070678550 C28 C 0.188714610 0.390551490 0.968206910 C29 C 0.324661630 0.545833740 0.484108620 C30 C 0.340079930 0.485567150 0.429346440 C31 C 0.311327440 0.390530350 0.531844300 C32 C 0.576010130 0.713300530 0.810936020 C33 C 0.643178530 0.773562370 0.823479480 C34 C 0.517505930 0.868607890 0.800001240 C35 C -0.076105490 0.713331630 0.689042270 C36 C -0.143263040 0.773600680 0.676492750 C37 C -0.017583480 0.868634490 0.699985860 H1 H 0.337921510 0.887872140 0.766448240 H2 H 0.440910400 0.607148420 0.785713800 H3 H 0.161993810 0.887882600 0.733568250 H4 H 0.058982470 0.607166850 0.714272650 H5 H 0.270213160 0.371278870 0.678299470 H6 H 0.293683380 0.651995890 0.594264930 H7 H 0.229881140 0.371287410 0.821765330 H8 H 0.206093440 0.652011570 0.905719260 H9 H 0.307320050 0.328742190 0.546197160 H10 H 0.330194850 0.605775080 0.464274530 H11 H 0.169606810 0.605800730 1.035716980 H12 H 0.192790050 0.328761970 0.953871170 H13 H 0.157957680 0.364913590 1.077792080 H14 H 0.342113110 0.364884060 0.422265650 H15 H -0.151949410 0.894284030 0.674860490 H16 H 0.000013510 0.930422050 0.703274530 H17 H -0.100419260 0.653391200 0.684489080 H18 H 0.651882140 0.894246170 0.825101110 H19 H 0.499916140 0.930397080 0.796713180 H20 H 0.600319120 0.653358220 0.815485700 N1 N 0.331429080 0.408228920 0.460231200 N2 N 0.168589100 0.408255400 1.039813450 N3 N 0.605318780 0.850903780 0.816403620 N4 N -0.105395920 0.850937780 0.683576120 O1 O 0.141167730 0.492490320 1.137221370 O2 O 0.358783150 0.492455950 0.362806600 O3 O 0.724779150 0.766666260 0.838723850 O4 O -0.224855050 0.766714000 0.661237680 #END data_SH1_01788 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4568 _cell_length_b 24.2447 _cell_length_c 16.8696 _cell_angle_alpha 90.0 _cell_angle_beta 104.7527 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.643088600 0.962473630 0.251227280 C2 C 0.649295730 0.971524740 0.342265620 C3 C 0.680051270 0.920904100 0.387550390 C4 C 0.690371720 0.919748410 0.470111260 C5 C 0.670609640 0.968745070 0.511192310 C6 C 0.639630880 1.019845590 0.466016790 C7 C 0.629873560 1.018887800 0.379141770 C8 C 0.673579160 0.901283040 0.249365880 C9 C 0.694928100 0.877893630 0.330665970 C10 C 0.723633300 0.823597120 0.342942600 C11 C 0.732369820 0.790243180 0.275103390 C12 C 0.711003380 0.813500310 0.193102690 C13 C 0.681030000 0.870910660 0.183427330 C14 C 0.529145190 0.976437160 0.194552170 C15 C 0.540158630 1.018159640 0.135977000 C16 C 0.448315200 1.036732340 0.079424190 C17 C 0.341738230 1.014693960 0.078606690 C18 C 0.330016930 0.972689930 0.137369630 C19 C 0.429329090 0.954523080 0.195684430 C20 C 0.720344250 1.000661310 0.218739980 C21 C 0.657235950 1.032994490 0.150789840 C22 C 0.710048730 1.069899100 0.112539590 C23 C 0.827639400 1.076276240 0.140094210 C24 C 0.891702510 1.043874920 0.208443730 C25 C 0.832126260 1.005561450 0.246642070 C26 C 1.005553190 1.050376750 0.234649890 C27 C 1.066279650 1.088292710 0.197414660 C28 C 0.885349810 1.113009030 0.103667450 C29 C 0.226415430 0.951618170 0.136043850 C30 C 0.126656780 0.969185240 0.078490210 C31 C 0.246032400 1.031966290 0.022746310 C32 C 0.620666710 1.067063440 0.506396010 C33 C 0.629964010 1.068815190 0.592800250 C34 C 0.679841630 0.969933380 0.594623020 C35 C 0.719705610 0.780836640 0.127825960 C36 C 0.749424360 0.723634130 0.136256190 C37 C 0.761112850 0.735072380 0.283991840 H1 H 0.713371100 0.882255490 0.505524490 H2 H 0.606851420 1.056615250 0.344454240 H3 H 0.740096540 0.805037620 0.403397010 H4 H 0.664787180 0.888964240 0.122718440 H5 H 0.454353320 1.068041370 0.034773130 H6 H 0.422190660 0.923226940 0.239980120 H7 H 0.664554510 1.094678010 0.061369100 H8 H 0.878534700 0.981042260 0.297699300 H9 H 0.247042890 1.063069220 -0.023192760 H10 H 0.216782230 0.920341270 0.179506190 H11 H 1.054013060 1.026465020 0.285465530 H12 H 0.844319710 1.138792140 0.052419490 H13 H 1.037586000 1.145172870 0.103832240 H14 H 0.077187240 1.023409920 -0.017750600 H15 H 0.789809820 0.664295880 0.226161140 H16 H 0.778447020 0.714368640 0.342820800 H17 H 0.703977340 0.797739930 0.066547770 H18 H 0.667713350 1.017110150 0.692802650 H19 H 0.702520260 0.933785590 0.633025250 H20 H 0.597573390 1.105312230 0.473349670 N1 N 0.146852050 1.010513800 0.023382780 N2 N 0.995994450 1.118162640 0.130870240 N3 N 0.660758140 1.016616080 0.631670930 N4 N 0.768723230 0.704674680 0.219089170 O1 O 1.166002190 1.097481890 0.215177950 O2 O 0.031398000 0.953658820 0.071576490 O3 O 0.615327900 1.107799810 0.634746090 O4 O 0.759579570 0.690990780 0.083467280 #END data_SH1_01789 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.6462 _cell_length_b 12.139 _cell_length_c 20.4892 _cell_angle_alpha 54.6098 _cell_angle_beta 40.2931 _cell_angle_gamma 79.3752 _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 0.401449880 0.874398350 0.840680070 C2 C 0.561403000 0.880371470 0.725085240 C3 C 0.653454170 0.836691020 0.739559170 C4 C 0.800642700 0.834195420 0.646946080 C5 C 0.862668890 0.874929490 0.536121600 C6 C 0.770698500 0.919007340 0.520901400 C7 C 0.616299450 0.919777560 0.621203810 C8 C 0.412001680 0.822650470 0.922694970 C9 C 0.561964800 0.801336490 0.860567430 C10 C 0.596107920 0.755153420 0.917470140 C11 C 0.482936840 0.728174140 1.038357730 C12 C 0.331758110 0.749390760 1.101455470 C13 C 0.301551530 0.798178560 1.037509130 C14 C 0.401517830 1.029316020 0.784902790 C15 C 0.247469790 1.010627770 0.836809270 C16 C 0.221376980 1.134868980 0.799737920 C17 C 0.346962220 1.282797610 0.709665380 C18 C 0.502312920 1.302478870 0.657024530 C19 C 0.523698770 1.167970970 0.699163910 C20 C 0.230885560 0.765245090 0.930019760 C21 C 0.142988510 0.848929150 0.925665430 C22 C -0.012198460 0.773382220 0.998378770 C23 C -0.086652650 0.611709940 1.078417320 C24 C 0.001063630 0.526723080 1.083295440 C25 C 0.164227950 0.611656270 1.004874240 C26 C -0.072165340 0.370166810 1.161123170 C27 C -0.234394830 0.283693290 1.239818440 C28 C -0.243328020 0.529470890 1.153959930 C29 C 0.623119090 1.446245980 0.569856970 C30 C 0.604093150 1.581418870 0.526779670 C31 C 0.327169280 1.412439530 0.668818200 C32 C 0.831891250 0.958266100 0.413187210 C33 C 0.985278810 0.958184890 0.312378770 C34 C 1.010889560 0.874422310 0.439441460 C35 C 0.222980650 0.722934600 1.218530530 C36 C 0.250927890 0.674350430 1.283621480 C37 C 0.511249650 0.681315190 1.100263320 H1 H 0.872155000 0.801809950 0.655530720 H2 H 0.546015820 0.952334950 0.611495140 H3 H 0.707881840 0.738313210 0.872798810 H4 H 0.189442990 0.814600210 1.083127590 H5 H 0.106766320 1.123896680 0.837296870 H6 H 0.638766310 1.180451330 0.660921310 H7 H -0.080819650 0.833582610 0.996826830 H8 H 0.231490280 0.550178600 1.007294270 H9 H 0.215483090 1.408372210 0.703040740 H10 H 0.739177530 1.462140210 0.530107060 H11 H -0.007946870 0.305828170 1.165455740 H12 H -0.317482620 0.583469440 1.156257170 H13 H -0.425134930 0.318110470 1.283341740 H14 H 0.431854220 1.644522610 0.554590840 H15 H 0.424370900 0.622486020 1.258599390 H16 H 0.620630660 0.662709370 1.060230980 H17 H 0.110115030 0.738387050 1.266304350 H18 H 1.174958250 0.912589410 0.265882620 H19 H 1.087414580 0.843117780 0.442864040 H20 H 0.764413430 0.991238960 0.400923640 N1 N 0.447401890 1.550182130 0.583985420 N2 N -0.310324290 0.377424010 1.228335340 N3 N 1.066269760 0.913282150 0.336229040 N4 N 0.402623180 0.656767930 1.213954670 O1 O -0.311022780 0.146264120 1.311754960 O2 O 0.701461690 1.713281180 0.450751760 O3 O 1.051113400 0.990431720 0.213639600 O4 O 0.164379880 0.647696270 1.386423190 #END data_SH1_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9056 _cell_length_b 19.6664 _cell_length_c 20.7208 _cell_angle_alpha 90.0 _cell_angle_beta 100.898 _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 0.490995850 1.187425850 0.442429560 C2 C 0.453350830 1.253109220 0.421060710 C3 C 0.483026060 1.289147390 0.373544070 C4 C 0.457110310 1.349289400 0.347903050 C5 C 0.400691470 1.376194500 0.368324470 C6 C 0.370558310 1.340204700 0.416127060 C7 C 0.399734880 1.277048460 0.441647810 C8 C 0.545332240 1.189808850 0.402044220 C9 C 0.539346730 1.250384390 0.361896240 C10 C 0.583016710 1.262630640 0.321862490 C11 C 0.634431970 1.215307670 0.319976720 C12 C 0.640762390 1.154230890 0.360247800 C13 C 0.593512130 1.143691850 0.401587550 C14 C 0.516601740 1.183462060 0.516745890 C15 C 0.491560370 1.123514040 0.543737660 C16 C 0.508362510 1.110078540 0.609442970 C17 C 0.550703000 1.155532160 0.651106550 C18 C 0.576098780 1.215965360 0.624286170 C19 C 0.556922510 1.227819240 0.554754950 C20 C 0.448680840 1.123327760 0.429864180 C21 C 0.449968080 1.086692910 0.490537440 C22 C 0.415377770 1.027762320 0.490511600 C23 C 0.378067570 1.002719520 0.430315250 C24 C 0.376541030 1.039316920 0.369058710 C25 C 0.413828340 1.101134590 0.371724130 C26 C 0.340241370 1.014623420 0.311033110 C27 C 0.302827120 0.953212410 0.307411610 C28 C 0.342144810 0.943378170 0.427428980 C29 C 0.617075740 1.259651180 0.665067450 C30 C 0.636692230 1.248706210 0.734368160 C31 C 0.569309710 1.144428090 0.717929600 C32 C 0.315932640 1.366712370 0.435575330 C33 C 0.286213650 1.429479860 0.410730520 C34 C 0.372436610 1.436831820 0.343996980 C35 C 0.690733790 1.108726510 0.358047390 C36 C 0.738208380 1.118348220 0.317223390 C37 C 0.679975060 1.225142540 0.280379060 H1 H 0.478479130 1.377344370 0.312145700 H2 H 0.377921600 1.249503650 0.477339070 H3 H 0.579590350 1.307744730 0.291226390 H4 H 0.597466420 1.098424810 0.431963410 H5 H 0.490212620 1.065402310 0.630932080 H6 H 0.575380360 1.272636170 0.533884130 H7 H 0.415535290 0.999293670 0.535416800 H8 H 0.413275190 1.129102630 0.326521340 H9 H 0.552723470 1.100720900 0.742047900 H10 H 0.636249920 1.304768320 0.645601010 H11 H 0.338772600 1.041471580 0.265170020 H12 H 0.340483670 0.912898930 0.470651210 H13 H 0.281302410 0.877504490 0.368455250 H14 H 0.622579690 1.179515140 0.804849840 H15 H 0.760985380 1.187388160 0.250438070 H16 H 0.678964270 1.269210020 0.248804150 H17 H 0.695882950 1.063113830 0.387822910 H18 H 0.298993850 1.505399170 0.346009920 H19 H 0.391649030 1.466978780 0.308238610 H20 H 0.293126840 1.340331050 0.471122620 N1 N 0.609207910 1.188044210 0.755954440 N2 N 0.307477190 0.921013520 0.370112450 N3 N 0.319366480 1.460946360 0.364088100 N4 N 0.727834530 1.179771440 0.279581680 O1 O 0.269199690 0.926693080 0.259357680 O2 O 0.672344510 1.283505550 0.774912000 O3 O 0.238304100 1.457626020 0.424192270 O4 O 0.784090480 1.081932600 0.311280040 #END data_SH1_01791 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8539 _cell_length_b 11.8783 _cell_length_c 36.5541 _cell_angle_alpha 90.0 _cell_angle_beta 123.5313 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215769910 1.118210030 0.128925210 C2 C 0.250370960 1.064862450 0.106255870 C3 C 0.200079040 0.985594980 0.073195870 C4 C 0.219994700 0.928251350 0.048939440 C5 C 0.290616540 0.947127700 0.056464160 C6 C 0.341522300 1.026783120 0.089680990 C7 C 0.317899020 1.085051570 0.114342670 C8 C 0.140356610 1.060940190 0.105281180 C9 C 0.132711710 0.983198580 0.072596920 C10 C 0.069390670 0.922898180 0.047599810 C11 C 0.011018770 0.937200690 0.053975160 C12 C 0.018321180 1.015292160 0.086809440 C13 C 0.086132710 1.076790870 0.112290620 C14 C 0.261145260 1.100057640 0.178755890 C15 C 0.280465300 1.207052940 0.201283610 C16 C 0.321070850 1.210291580 0.246091810 C17 C 0.344194060 1.107555100 0.270419110 C18 C 0.324950780 0.999553140 0.247969170 C19 C 0.282101730 1.000723380 0.200730390 C20 C 0.211218920 1.246991040 0.125404410 C21 C 0.249896000 1.297025670 0.168614710 C22 C 0.252734000 1.411434160 0.173059050 C23 C 0.217340720 1.480975310 0.134835630 C24 C 0.178309400 1.431214360 0.091239520 C25 C 0.176928430 1.310272730 0.088336390 C26 C 0.144226700 1.499332530 0.054435900 C27 C 0.145011330 1.619823340 0.056670720 C28 C 0.218471650 1.597192000 0.137403810 C29 C 0.347619130 0.900549940 0.271842550 C30 C 0.390288850 0.897701790 0.318858550 C31 C 0.385354050 1.105863010 0.315796590 C32 C 0.409789690 1.044427420 0.096708440 C33 C 0.434266160 0.987235020 0.072497880 C34 C 0.313633630 0.891423660 0.032887360 C35 C -0.038547570 1.028516420 0.092716140 C36 C -0.106424820 0.968062240 0.067676980 C37 C -0.054247780 0.878370980 0.029609590 H1 H 0.183229480 0.868264580 0.023913610 H2 H 0.355134940 1.144774870 0.139249390 H3 H 0.062275550 0.863974910 0.022833990 H4 H 0.092564030 1.135401060 0.136930850 H5 H 0.336307180 1.289556050 0.263795790 H6 H 0.267239710 0.920977590 0.183427490 H7 H 0.281425300 1.451095520 0.205142190 H8 H 0.148072990 1.271676890 0.056093310 H9 H 0.402136900 1.182325220 0.335179860 H10 H 0.333587210 0.819720840 0.255453520 H11 H 0.115031710 1.463150390 0.021837020 H12 H 0.246241800 1.641347980 0.168517180 H13 H 0.185822850 1.745602600 0.103084870 H14 H 0.436492620 1.007507720 0.371071670 H15 H -0.155859710 0.850054530 0.018312090 H16 H -0.064402890 0.818494260 0.004468760 H17 H -0.033673830 1.086417060 0.117064690 H18 H 0.396786030 0.869653970 0.023237620 H19 H 0.279287130 0.830688880 0.007530970 H20 H 0.448089420 1.103529360 0.121348950 N1 N 0.406351270 1.007955650 0.337838030 N2 N 0.184708060 1.660543690 0.100896420 N3 N 0.380382790 0.910828800 0.040662220 N4 N -0.108245590 0.893509040 0.036303550 O1 O 0.117082850 1.688021940 0.026651090 O2 O 0.413258670 0.816052540 0.343245390 O3 O 0.492851340 0.995943710 0.075817100 O4 O -0.160037940 0.972792520 0.069994680 #END data_SH1_01792 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.1782 _cell_length_b 14.8328 _cell_length_c 20.3805 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294737480 0.069731390 0.388449790 C2 C 0.259543680 0.089295480 0.325254320 C3 C 0.271998990 0.179688240 0.302579180 C4 C 0.245167630 0.211134040 0.246758410 C5 C 0.204864310 0.154245190 0.211108500 C6 C 0.192114280 0.063188920 0.233632250 C7 C 0.221535120 0.033279330 0.292712910 C8 C 0.328614470 0.158600950 0.399437330 C9 C 0.314296390 0.222124360 0.348001330 C10 C 0.339727540 0.306000130 0.348301370 C11 C 0.380419240 0.330357980 0.399620250 C12 C 0.395041620 0.266775790 0.451552790 C13 C 0.367046520 0.179282780 0.448995970 C14 C 0.254185150 0.043219950 0.446271020 C15 C 0.271076740 -0.044504890 0.471002230 C16 C 0.240588920 -0.081208700 0.522752040 C17 C 0.192088730 -0.032432830 0.552129450 C18 C 0.174837390 0.055896380 0.527503320 C19 C 0.208376580 0.091573030 0.472885770 C20 C 0.336602680 -0.012204740 0.382821770 C21 C 0.321542430 -0.078444980 0.432148570 C22 C 0.353407220 -0.157087610 0.435891370 C23 C 0.401526430 -0.173310260 0.390866220 C24 C 0.416942320 -0.106951350 0.341091180 C25 C 0.382002640 -0.025197620 0.339215460 C26 C 0.463623840 -0.123338930 0.297718830 C27 C 0.498891920 -0.204283690 0.298824090 C28 C 0.435253650 -0.251702050 0.392409270 C29 C 0.127800470 0.102570770 0.556313510 C30 C 0.093901340 0.068165910 0.610690390 C31 C 0.159701600 -0.066326360 0.604606440 C32 C 0.153004960 0.008651790 0.198743720 C33 C 0.123306060 0.037230730 0.139857510 C34 C 0.176462030 0.182576570 0.154328320 C35 C 0.434510960 0.291045650 0.501021600 C36 C 0.462805440 0.377786290 0.504390730 C37 C 0.407451850 0.414292170 0.402357830 H1 H 0.253769520 0.278759710 0.228693840 H2 H 0.212569190 -0.034429310 0.310245940 H3 H 0.329716340 0.354943560 0.310238760 H4 H 0.377415540 0.130988480 0.487312360 H5 H 0.252387580 -0.146982210 0.542244400 H6 H 0.196145440 0.157350160 0.453859020 H7 H 0.342992980 -0.207921260 0.472485190 H8 H 0.392860140 0.025063770 0.302429290 H9 H 0.169467250 -0.131549930 0.626077850 H10 H 0.114602430 0.168360970 0.538363150 H11 H 0.475464130 -0.074394820 0.260486280 H12 H 0.426891850 -0.304745370 0.427823880 H13 H 0.504732490 -0.322802470 0.350918340 H14 H 0.090804810 -0.044306020 0.669704990 H15 H 0.465153450 0.497017860 0.452835410 H16 H 0.399139750 0.465789370 0.365741510 H17 H 0.445696810 0.244228740 0.539906040 H18 H 0.118148770 0.148931200 0.080238770 H19 H 0.183339600 0.249310910 0.134022050 H20 H 0.143208210 -0.059227830 0.215081260 N1 N 0.114285600 -0.018959920 0.631284690 N2 N 0.480268960 -0.265185100 0.349436870 N3 N 0.138754220 0.127621210 0.121783490 N4 N 0.445565840 0.435380870 0.451212520 O1 O 0.540830760 -0.225960120 0.263290150 O2 O 0.051799990 0.103025340 0.639871110 O3 O 0.088156340 -0.004695680 0.105212360 O4 O 0.498105100 0.406528430 0.545387500 #END data_SH1_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 16.2161 _cell_length_b 21.8575 _cell_length_c 24.0354 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439326140 0.148065990 0.905067480 C2 C 0.421018880 0.208052060 0.874351680 C3 C 0.451603760 0.259543590 0.905896710 C4 C 0.441737280 0.317622680 0.885996240 C5 C 0.401121890 0.327050760 0.833987210 C6 C 0.370180870 0.275446620 0.802006430 C7 C 0.382136640 0.215185760 0.824792240 C8 C 0.483625270 0.170803450 0.957516640 C9 C 0.489944610 0.236734960 0.956819590 C10 C 0.527452810 0.266631740 0.999835970 C11 C 0.560259320 0.232383850 1.045327060 C12 C 0.554125090 0.166015390 1.046313810 C13 C 0.514028610 0.136711950 0.999995680 C14 C 0.361750480 0.110405480 0.917693800 C15 C 0.368323610 0.050270560 0.893132180 C16 C 0.305634470 0.009088150 0.899341280 C17 C 0.233828560 0.025830140 0.930172580 C18 C 0.226783120 0.086270870 0.955014110 C19 C 0.294526230 0.127974000 0.947258600 C20 C 0.490910130 0.103007500 0.870692720 C21 C 0.447411250 0.045741160 0.864350000 C22 C 0.482438770 -0.001038400 0.834994590 C23 C 0.562055700 0.007033390 0.810704180 C24 C 0.606204220 0.064540940 0.816915320 C25 C 0.566623400 0.112387360 0.848236570 C26 C 0.683278610 0.071881660 0.793216370 C27 C 0.723646000 0.024801950 0.761904420 C28 C 0.600403140 -0.038744400 0.780568040 C29 C 0.156976240 0.102019130 0.984796320 C30 C 0.088941030 0.061144540 0.992953580 C31 C 0.168553140 -0.014019660 0.937776690 C32 C 0.330928180 0.285084480 0.751687170 C33 C 0.318457290 0.344705330 0.728346590 C34 C 0.389444020 0.384817290 0.811877090 C35 C 0.586109870 0.133284170 1.090569400 C36 C 0.626215490 0.161637160 1.137026270 C37 C 0.598835160 0.260259320 1.089943190 H1 H 0.464146980 0.357067590 0.908887040 H2 H 0.359471000 0.176154540 0.801517730 H3 H 0.532994100 0.316116460 1.000308890 H4 H 0.508881980 0.087248600 1.000017230 H5 H 0.309055710 -0.036365360 0.881303060 H6 H 0.290356200 0.173251870 0.965482310 H7 H 0.451049120 -0.044497700 0.829625320 H8 H 0.598630790 0.155587690 0.853306720 H9 H 0.168571280 -0.059924570 0.920743580 H10 H 0.151117890 0.146883550 1.003456160 H11 H 0.716660920 0.114499110 0.797590110 H12 H 0.572017490 -0.083018750 0.773861260 H13 H 0.702954060 -0.063661560 0.736154150 H14 H 0.054229060 -0.026526380 0.972338710 H15 H 0.657287980 0.247697410 1.164691610 H16 H 0.606120910 0.309452790 1.092650050 H17 H 0.581868520 0.083874980 1.091711610 H18 H 0.342727950 0.434814600 0.746973590 H19 H 0.410499170 0.425819930 0.832869100 H20 H 0.307672150 0.246994210 0.727554990 N1 N 0.101752270 0.002953300 0.966981040 N2 N 0.675331720 -0.029883890 0.758167370 N3 N 0.351012180 0.392339830 0.762854460 N4 N 0.629140870 0.226898970 1.132179230 O1 O 0.791079730 0.026061860 0.739251530 O2 O 0.024666660 0.069946450 1.018245140 O3 O 0.284937960 0.358669960 0.684623670 O4 O 0.656559850 0.137614840 1.178107090 #END data_SH1_01794 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.9618 _cell_length_b 13.2444 _cell_length_c 15.2654 _cell_angle_alpha 90.0 _cell_angle_beta 57.9193 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123391110 0.917740680 0.208521140 C2 C 0.128560790 1.027269690 0.170423990 C3 C 0.157026800 1.072434130 0.171262440 C4 C 0.166111820 1.170184790 0.140081270 C5 C 0.147341940 1.227210700 0.106782100 C6 C 0.118662930 1.182254860 0.105725910 C7 C 0.110127020 1.079023840 0.139308080 C8 C 0.151942560 0.905190180 0.231203320 C9 C 0.171345720 0.997678980 0.208473010 C10 C 0.198123050 1.003063370 0.223264170 C11 C 0.206772100 0.916944790 0.261201230 C12 C 0.187358300 0.823602990 0.284248110 C13 C 0.159384490 0.821836370 0.267352970 C14 C 0.087388570 0.897295900 0.302748130 C15 C 0.070870170 0.817632270 0.280120680 C16 C 0.038453920 0.787297750 0.353771490 C17 C 0.021075180 0.834698730 0.452924680 C18 C 0.037540330 0.914923720 0.476255400 C19 C 0.071703950 0.944108800 0.396010110 C20 C 0.125671850 0.841219950 0.129688500 C21 C 0.094311830 0.783297390 0.174148940 C22 C 0.090858320 0.710540370 0.116863180 C23 C 0.118360040 0.692212250 0.013101230 C24 C 0.149998860 0.750209960 -0.032163310 C25 C 0.152353110 0.825975580 0.031422480 C26 C 0.176474950 0.731862550 -0.132732240 C27 C 0.174603960 0.656801300 -0.197191460 C28 C 0.116256990 0.619552360 -0.048376270 C29 C 0.020482990 0.960324710 0.572532630 C30 C -0.013517080 0.932312400 0.653349680 C31 C -0.011739760 0.807003240 0.530333340 C32 C 0.100653180 1.238152860 0.073343300 C33 C 0.108766010 1.340962210 0.039660860 C34 C 0.155412410 1.326395980 0.074437820 C35 C 0.195950520 0.740636720 0.320949070 C36 C 0.223697050 0.740962830 0.338248750 C37 C 0.233609270 0.918162380 0.277603890 H1 H 0.187389060 1.205858300 0.139986520 H2 H 0.088816890 1.044246790 0.139033690 H3 H 0.213100060 1.071639310 0.206779190 H4 H 0.144618010 0.752874550 0.284119660 H5 H 0.025481980 0.727642480 0.338716670 H6 H 0.084385660 1.003810870 0.412010040 H7 H 0.067568570 0.665998510 0.148452690 H8 H 0.175757960 0.869958100 -0.001035330 H9 H -0.025919290 0.747991900 0.519697180 H10 H 0.032508040 1.020099270 0.590690950 H11 H 0.200130380 0.774604110 -0.167160560 H12 H 0.093658200 0.572882350 -0.020967950 H13 H 0.140764600 0.550565250 -0.190226970 H14 H -0.051510450 0.832133560 0.679145160 H15 H 0.260872490 0.837593170 0.325148310 H16 H 0.249422170 0.984453510 0.262521250 H17 H 0.181666510 0.670803150 0.338343210 H18 H 0.143401340 1.450860220 0.019952760 H19 H 0.176367450 1.365842080 0.072714920 H20 H 0.079267220 1.205412330 0.072256070 N1 N -0.027474720 0.852895580 0.622903060 N2 N 0.142528630 0.603932390 -0.145748030 N3 N 0.137310590 1.378249150 0.043518290 N4 N 0.241176070 0.836022320 0.313347170 O1 O 0.196172620 0.634114390 -0.286378800 O2 O -0.030985530 0.966798120 0.740657700 O3 O 0.094788510 1.397322250 0.009626130 O4 O 0.233569400 0.672819400 0.370171140 #END data_SH1_01795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.6 _cell_length_b 9.3765 _cell_length_c 106.3131 _cell_angle_alpha 90.0 _cell_angle_beta 12.9504 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354650930 0.837802360 0.426540540 C2 C 0.425248910 0.877105800 0.394091520 C3 C 0.265785530 0.852051840 0.428370870 C4 C 0.296764500 0.880109030 0.407505850 C5 C 0.487181230 0.934165980 0.351776000 C6 C 0.648379870 0.959651590 0.317030220 C7 C 0.608096410 0.928381020 0.340977540 C8 C 0.137864910 0.787630820 0.483004090 C9 C 0.089806190 0.797272380 0.482816310 C10 C -0.096648080 0.757651510 0.529222120 C11 C -0.243191220 0.706838020 0.577743300 C12 C -0.195895640 0.696842120 0.578237730 C13 C 0.002667870 0.739883410 0.528289150 C14 C 0.486952260 0.724377730 0.396957780 C15 C 0.567843410 0.778208250 0.386699680 C16 C 0.690405650 0.694068360 0.360622580 C17 C 0.737813850 0.553043820 0.343642570 C18 C 0.656939270 0.498140320 0.353831450 C19 C 0.528584800 0.591032480 0.381441710 C20 C 0.368570140 0.962124380 0.432098650 C21 C 0.495360110 0.923790740 0.408215770 C22 C 0.528372630 1.019530430 0.408721080 C23 C 0.437036490 1.157269640 0.432926330 C24 C 0.309242570 1.196601710 0.457043100 C25 C 0.279207800 1.091898780 0.455467990 C26 C 0.221531960 1.330289460 0.480374200 C27 C 0.249678390 1.435884190 0.482323210 C28 C 0.465307420 1.258316530 0.434565340 C29 C 0.703783280 0.361400670 0.337221110 C30 C 0.831238200 0.267414950 0.309691230 C31 C 0.860989800 0.463288320 0.317110190 C32 C 0.832232470 1.012009990 0.263109930 C33 C 0.875125010 1.043751480 0.238559500 C34 C 0.526819350 0.964410160 0.328531340 C35 C -0.338924580 0.647497350 0.625450270 C36 C -0.537279520 0.604183400 0.675538260 C37 C -0.434169070 0.665318590 0.625848080 H1 H 0.179451890 0.862208870 0.432397830 H2 H 0.726535100 0.946735560 0.315681300 H3 H -0.136507140 0.763878910 0.530150890 H4 H 0.040636720 0.733153620 0.527889600 H5 H 0.753102430 0.731976880 0.352427970 H6 H 0.466906170 0.551909690 0.389384600 H7 H 0.622972310 0.993359380 0.391056220 H8 H 0.184346810 1.119346410 0.473261600 H9 H 0.927730470 0.495371540 0.307863710 H10 H 0.644368130 0.319505140 0.344609130 H11 H 0.126165350 1.360637450 0.498434230 H12 H 0.558102610 1.238135220 0.417584310 H13 H 0.399083970 1.460441980 0.458607310 H14 H 0.993421060 0.266101080 0.282183570 H15 H -0.708557470 0.587733920 0.705940500 H16 H -0.482272910 0.669225910 0.629165450 H17 H -0.305262540 0.639641390 0.626255410 H18 H 0.735075380 1.037028640 0.259299830 H19 H 0.415522260 0.948649930 0.351399870 H20 H 0.953211730 1.031359480 0.236900050 N1 N 0.903052180 0.331110640 0.301597820 N2 N 0.377533730 1.387080480 0.457593700 N3 N 0.707362850 1.015171030 0.275986730 N4 N -0.569041900 0.617940170 0.670889060 O1 O 0.180454690 1.556460950 0.501693300 O2 O 0.882695840 0.145523210 0.293237800 O3 O 1.030568590 1.090009040 0.191757490 O4 O -0.674923120 0.559229770 0.719413140 #END data_SH1_01796 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.6206 _cell_length_b 8.8594 _cell_length_c 40.7451 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.498030010 0.979728670 0.127343790 C2 C 0.434474690 1.032066630 0.143244510 C3 C 0.380664500 1.006809430 0.121206800 C4 C 0.319257200 1.045572790 0.130539300 C5 C 0.308663280 1.111008910 0.162113770 C6 C 0.362585890 1.136758720 0.184425520 C7 C 0.426326250 1.093931290 0.173424720 C8 C 0.474764670 0.921897790 0.093875550 C9 C 0.405334600 0.939340180 0.090977410 C10 C 0.374409130 0.894736530 0.062960460 C11 C 0.411053890 0.830967880 0.036655600 C12 C 0.480947880 0.813066040 0.039397310 C13 C 0.511207500 0.861839250 0.069419370 C14 C 0.548993540 1.105253340 0.124757040 C15 C 0.607671390 1.061580260 0.141650460 C16 C 0.659547210 1.157407970 0.142394330 C17 C 0.655387810 1.300517540 0.126411900 C18 C 0.596488450 1.345235050 0.109359200 C19 C 0.543214370 1.240219650 0.109296750 C20 C 0.533880610 0.859695130 0.147506670 C21 C 0.598416510 0.911218640 0.155581910 C22 C 0.638858060 0.821266230 0.173540420 C23 C 0.616975360 0.676487890 0.184240000 C24 C 0.552086660 0.623874880 0.176204980 C25 C 0.511377230 0.722906740 0.157226460 C26 C 0.531372590 0.483471100 0.186692570 C27 C 0.571181750 0.383366090 0.205599170 C28 C 0.655840950 0.580842190 0.202478070 C29 C 0.592970340 1.484086350 0.093957740 C30 C 0.645470340 1.590079330 0.093758300 C31 C 0.706389670 1.401883450 0.126379900 C32 C 0.351794180 1.200217960 0.214948520 C33 C 0.288721240 1.243565300 0.226323670 C34 C 0.247558270 1.152393400 0.172824170 C35 C 0.515978740 0.751162390 0.013776950 C36 C 0.486722000 0.701986530 -0.016282530 C37 C 0.382277370 0.783917540 0.007754860 H1 H 0.278019830 1.027770670 0.114442610 H2 H 0.467122040 1.112288790 0.189736670 H3 H 0.322311140 0.906617210 0.060171360 H4 H 0.563289740 0.849369900 0.071902800 H5 H 0.704168180 1.127291720 0.154916070 H6 H 0.498897680 1.271644180 0.096704130 H7 H 0.687552060 0.857332850 0.179929950 H8 H 0.462834400 0.685550970 0.150999570 H9 H 0.752052550 1.377901440 0.138468630 H10 H 0.549360010 1.518457040 0.081195620 H11 H 0.483169280 0.443236300 0.180845900 H12 H 0.704822390 0.610860850 0.209569410 H13 H 0.662781850 0.375930630 0.225573490 H14 H 0.738725760 1.609301640 0.111244090 H15 H 0.396465680 0.690162420 -0.037673570 H16 H 0.330516250 0.793037610 0.003604300 H17 H 0.568017860 0.737341950 0.015566900 H18 H 0.194085030 1.243710720 0.210297920 H19 H 0.204656140 1.137282730 0.157818920 H20 H 0.391588580 1.219856850 0.231741620 N1 N 0.701129950 1.535748020 0.111141370 N2 N 0.633988260 0.445246620 0.212220330 N3 N 0.239009880 1.213740090 0.202654720 N4 N 0.417944500 0.724300960 -0.016589280 O1 O 0.558194020 0.257830320 0.216136130 O2 O 0.647897620 1.714949640 0.081087480 O3 O 0.273457510 1.300104590 0.252563090 O4 O 0.512543550 0.646141750 -0.040385620 #END data_SH1_01797 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4202 _cell_length_b 14.7537 _cell_length_c 26.0694 _cell_angle_alpha 90.0 _cell_angle_beta 122.9476 _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 0.560373070 0.924967160 0.815463320 C2 C 0.576044370 1.011222770 0.851757480 C3 C 0.464873360 1.068860330 0.817279700 C4 C 0.458882590 1.149590370 0.841269760 C5 C 0.562899220 1.176519320 0.900446890 C6 C 0.675097690 1.118857770 0.935415550 C7 C 0.676701370 1.034485110 0.908101080 C8 C 0.428392830 0.939508960 0.756583530 C9 C 0.374457540 1.024945060 0.759003260 C10 C 0.256752090 1.051412830 0.710990710 C11 C 0.187641670 0.994246370 0.658587430 C12 C 0.241322060 0.908163720 0.655828620 C13 C 0.365646770 0.883403140 0.707598280 C14 C 0.668239660 0.911494090 0.804130000 C15 C 0.731560630 0.825659840 0.828964310 C16 C 0.831035230 0.800008530 0.823865600 C17 C 0.871832250 0.858410390 0.793919500 C18 C 0.808550440 0.944897950 0.768809480 C19 C 0.704267970 0.968771770 0.775382660 C20 C 0.568829510 0.837647400 0.849398930 C21 C 0.670691570 0.780442260 0.856686070 C22 C 0.694963280 0.698920980 0.885841940 C23 C 0.619234990 0.670749570 0.908988770 C24 C 0.516552580 0.727965800 0.901822660 C25 C 0.494851560 0.813198350 0.870756190 C26 C 0.443794310 0.700043200 0.924418210 C27 C 0.463967610 0.615475380 0.955460480 C28 C 0.639604830 0.588965920 0.938875080 C29 C 0.848809610 1.000949680 0.739890520 C30 C 0.952394630 0.978357360 0.732915150 C31 C 0.971925250 0.835865860 0.787451930 C32 C 0.775314150 1.145583990 0.992683300 C33 C 0.775448410 1.229288580 1.020610910 C34 C 0.561941400 1.257476810 0.926934050 C35 C 0.173585440 0.853304390 0.604862660 C36 C 0.049764590 0.876798140 0.552912390 C37 C 0.068193760 1.017648010 0.608711870 H1 H 0.376463690 1.194104820 0.816302280 H2 H 0.759588700 0.990610640 0.933513300 H3 H 0.214125110 1.115253630 0.711677830 H4 H 0.407195250 0.819451250 0.706351420 H5 H 0.880192870 0.735892520 0.842131520 H6 H 0.655943640 1.033015230 0.756943210 H7 H 0.770912020 0.654708570 0.891905650 H8 H 0.418673170 0.856751250 0.864983840 H9 H 1.024434140 0.772808440 0.804761660 H10 H 0.802355660 1.065458730 0.721039580 H11 H 0.367145100 0.742116800 0.919327770 H12 H 0.713984000 0.542152350 0.946240440 H13 H 0.582501320 0.504174760 0.982031610 H14 H 1.081687520 0.875061540 0.754535400 H15 H -0.082103000 0.980233790 0.523686820 H16 H 0.021018130 1.080484680 0.606860560 H17 H 0.212672240 0.789103410 0.602346900 H18 H 0.659624210 1.340518190 1.001728740 H19 H 0.482297600 1.304542510 0.904156970 H20 H 0.859259470 1.103170250 1.019090940 N1 N 1.008274970 0.892117280 0.759062300 N2 N 0.566900630 0.564188680 0.960192770 N3 N 0.661140140 1.281098760 0.982679770 N4 N 0.005330670 0.962546830 0.560019150 O1 O 0.406221070 0.583954450 0.977179460 O2 O 0.996002440 1.022139010 0.708454400 O3 O 0.857821510 1.259736320 1.070509420 O4 O -0.018449450 0.834102140 0.505760270 #END data_SH1_01798 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.0937 _cell_length_b 28.5637 _cell_length_c 14.4787 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.612538280 0.056137480 0.260724510 C2 C 0.646761940 0.097259190 0.245560650 C3 C 0.693757400 0.080195310 0.222983360 C4 C 0.729886340 0.111115360 0.206684660 C5 C 0.720911510 0.160243150 0.212107750 C6 C 0.673701690 0.177675030 0.234790940 C7 C 0.636865880 0.143658250 0.251339280 C8 C 0.645009080 0.013774270 0.244398260 C9 C 0.692683440 0.029074830 0.222265470 C10 C 0.727484400 -0.003167300 0.205076790 C11 C 0.716449550 -0.051922120 0.209114240 C12 C 0.668545950 -0.067581630 0.231347580 C13 C 0.633171500 -0.032219600 0.248891760 C14 C 0.589215060 0.056273310 0.356497260 C15 C 0.537993270 0.057369750 0.347816370 C16 C 0.510113900 0.057672430 0.425110180 C17 C 0.531874540 0.056894150 0.514221960 C18 C 0.583405230 0.055785930 0.523493670 C19 C 0.611178310 0.055513050 0.439938700 C20 C 0.569165680 0.057254970 0.196430870 C21 C 0.525716270 0.057972590 0.249802180 C22 C 0.482666590 0.059021870 0.205993070 C23 C 0.480918260 0.059408810 0.107434850 C24 C 0.524501190 0.058690140 0.053261940 C25 C 0.568937850 0.057585110 0.102727510 C26 C 0.522408450 0.059079180 -0.042158710 C27 C 0.478529930 0.060180010 -0.092595450 C28 C 0.438350010 0.060473020 0.059512470 C29 C 0.604118340 0.055034970 0.610123140 C30 C 0.577070830 0.055295490 0.694043660 C31 C 0.505396090 0.057146120 0.594740870 C32 C 0.665393310 0.225324070 0.239874560 C33 C 0.701595510 0.259701180 0.223638690 C34 C 0.756141230 0.193094480 0.196291720 C35 C 0.658236780 -0.114883740 0.235069240 C36 C 0.692963140 -0.150582050 0.217825560 C37 C 0.750269100 -0.086060350 0.192344060 H1 H 0.765499420 0.099195960 0.189600830 H2 H 0.601436520 0.156014830 0.268339040 H3 H 0.763569320 0.007415360 0.188298670 H4 H 0.597252550 -0.043243920 0.265583980 H5 H 0.471562190 0.058493290 0.420463100 H6 H 0.649660860 0.054694590 0.445507930 H7 H 0.449519170 0.059577290 0.244487590 H8 H 0.601804170 0.057032140 0.063471040 H9 H 0.466831670 0.057947800 0.594309650 H10 H 0.642437770 0.054204730 0.617787290 H11 H 0.554635080 0.058551960 -0.083129500 H12 H 0.404194360 0.061066670 0.094274630 H13 H 0.406423910 0.061607970 -0.067768400 H14 H 0.507143790 0.056590380 0.736269740 H15 H 0.763885790 -0.156442330 0.184240300 H16 H 0.786822130 -0.077559710 0.175306750 H17 H 0.622698110 -0.126910160 0.251554450 H18 H 0.772709270 0.262913710 0.190177320 H19 H 0.792308030 0.183238310 0.178994660 H20 H 0.630386440 0.238666160 0.256701300 N1 N 0.526815380 0.056395140 0.677656100 N2 N 0.437763600 0.060821850 -0.033236910 N3 N 0.746690940 0.239099310 0.201870180 N4 N 0.738888600 -0.131676690 0.196610230 O1 O 0.472361060 0.060612940 -0.176128800 O2 O 0.591350420 0.054715490 0.773745800 O3 O 0.698436450 0.302346670 0.226164810 O4 O 0.688013470 -0.193073270 0.219143350 #END data_SH1_01799 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.0313 _cell_length_b 13.2183 _cell_length_c 17.4111 _cell_angle_alpha 90.0 _cell_angle_beta 121.8251 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201255540 0.388058150 0.974435990 C2 C 0.128940200 0.377976010 0.966879750 C3 C 0.082207690 0.460017560 0.913731830 C4 C 0.014799570 0.465665660 0.898495840 C5 C -0.009062080 0.390191350 0.935342000 C6 C 0.037674540 0.307395520 0.988897510 C7 C 0.108178990 0.304882040 1.002973350 C8 C 0.190825150 0.484612470 0.919932880 C9 C 0.120100010 0.525310970 0.884979550 C10 C 0.099509880 0.611629830 0.834216380 C11 C 0.148201760 0.661165550 0.816001190 C12 C 0.219471370 0.620643890 0.850957420 C13 C 0.238554390 0.529531470 0.904072280 C14 C 0.264619600 0.394188490 1.072364510 C15 C 0.314799930 0.313639170 1.090485450 C16 C 0.375430360 0.304997680 1.174105810 C17 C 0.388817810 0.375887600 1.243223570 C18 C 0.338555930 0.457158060 1.225475780 C19 C 0.275489790 0.462946210 1.136281580 C20 C 0.220625650 0.295433430 0.938564190 C21 C 0.287859730 0.253165630 1.008555890 C22 C 0.315203910 0.169800990 0.990948550 C23 C 0.277002440 0.124883660 0.903200970 C24 C 0.209303550 0.167009170 0.832420200 C25 C 0.182807720 0.254890350 0.854408490 C26 C 0.172733300 0.122913700 0.747671980 C27 C 0.198246570 0.035447680 0.724530020 C28 C 0.302163520 0.040462360 0.881656710 C29 C 0.352035770 0.525415940 1.292889610 C30 C 0.414486720 0.520867580 1.382047540 C31 C 0.449296720 0.370744550 1.329029470 C32 C 0.014038490 0.234701760 1.024279770 C33 C -0.055927020 0.235941320 1.011000770 C34 C -0.076718310 0.392182250 0.922067600 C35 C 0.266211390 0.669205060 0.832912480 C36 C 0.248182640 0.759932650 0.780200590 C37 C 0.130198210 0.748708680 0.765038390 H1 H -0.021337020 0.526517960 0.858809820 H2 H 0.143769490 0.243690100 1.042737660 H3 H 0.046690740 0.643735770 0.807177620 H4 H 0.291482350 0.498213840 0.930704160 H5 H 0.413962870 0.245179330 1.189442260 H6 H 0.237401330 0.523051010 1.121811810 H7 H 0.365593820 0.136601320 1.042346530 H8 H 0.132407440 0.287349490 0.802464130 H9 H 0.489558250 0.312722200 1.348161130 H10 H 0.314974910 0.586185230 1.280382010 H11 H 0.122302780 0.153669390 0.694513320 H12 H 0.352091620 0.004143560 0.930210800 H13 H 0.283923460 -0.062066250 0.783364690 H14 H 0.504965190 0.434122310 1.455411540 H15 H 0.163440810 0.857811210 0.711574640 H16 H 0.078285130 0.784129960 0.736368230 H17 H 0.319377420 0.639676400 0.858608360 H18 H -0.147395900 0.322230950 0.947474300 H19 H -0.115024810 0.451048030 0.883071320 H20 H 0.048395720 0.172763370 1.064231230 N1 N 0.460526360 0.438465770 1.392746470 N2 N 0.265098480 -0.000228340 0.798548610 N3 N -0.097748770 0.320177840 0.957539490 N4 N 0.177076000 0.793708080 0.748958340 O1 O 0.170777830 -0.009661790 0.652535990 O2 O 0.431889240 0.576487090 1.446495190 O3 O -0.082446710 0.176319700 1.038728630 O4 O 0.284766330 0.809043080 0.760033570 #END data_SH1_01800 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.7137 _cell_length_b 24.8548 _cell_length_c 19.7221 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.260962650 0.055331830 0.339878510 C2 C 0.292354190 0.000927150 0.365155220 C3 C 0.256144240 -0.012579460 0.429463900 C4 C 0.275814770 -0.059614150 0.461177290 C5 C 0.332218990 -0.095206470 0.430435510 C6 C 0.368904370 -0.081881080 0.365715930 C7 C 0.346154540 -0.031855440 0.334383180 C8 C 0.202967360 0.071446880 0.396618910 C9 C 0.201405710 0.030600290 0.448728120 C10 C 0.153441830 0.036916050 0.504241530 C11 C 0.105028550 0.083999840 0.510378830 C12 C 0.106290500 0.125280660 0.458134120 C13 C 0.157844120 0.116709770 0.400665930 C14 C 0.327402280 0.096800270 0.327796350 C15 C 0.325708810 0.115296720 0.258359220 C16 C 0.380069300 0.152538850 0.236630120 C17 C 0.438359540 0.172989110 0.282863350 C18 C 0.440422740 0.154562230 0.352826040 C19 C 0.381856200 0.115285660 0.373186110 C20 C 0.221131900 0.052140040 0.269934850 C21 C 0.260637630 0.087948280 0.222927810 C22 C 0.234600370 0.091398730 0.157418510 C23 C 0.168309090 0.059475940 0.135803460 C24 C 0.128251030 0.023347320 0.182830510 C25 C 0.157981240 0.021197860 0.251284580 C26 C 0.064109070 -0.007397400 0.161372000 C27 C 0.033683130 -0.005805880 0.093464210 C28 C 0.139471160 0.061354110 0.070121010 C29 C 0.497121310 0.174629940 0.397189160 C30 C 0.555879660 0.213721480 0.377858540 C31 C 0.494769480 0.210723640 0.263622640 C32 C 0.423467940 -0.116632220 0.336385950 C33 C 0.446849870 -0.166582540 0.366800190 C34 C 0.354321810 -0.143314330 0.460274840 C35 C 0.059163770 0.170724830 0.464572020 C36 C 0.007494830 0.179958660 0.521383980 C37 C 0.055391690 0.092472650 0.565456120 H1 H 0.249466830 -0.070691030 0.509503300 H2 H 0.372899160 -0.021253310 0.286104220 H3 H 0.151181600 0.006829430 0.544084710 H4 H 0.159567070 0.147067090 0.361203950 H5 H 0.380068820 0.167083140 0.184737300 H6 H 0.382488360 0.101072200 0.425166380 H7 H 0.263241280 0.117980440 0.121121760 H8 H 0.128843050 -0.005513890 0.287062870 H9 H 0.497607000 0.226673670 0.212540520 H10 H 0.499170600 0.161185070 0.449367140 H11 H 0.033874020 -0.034415510 0.195966010 H12 H 0.165682350 0.087116640 0.031758310 H13 H 0.056288210 0.032492100 0.002965300 H14 H 0.590008210 0.256896270 0.293659370 H15 H -0.025686240 0.143023500 0.610430070 H16 H 0.050715980 0.063846650 0.606711720 H17 H 0.059659220 0.201690760 0.425977480 H18 H 0.423381290 -0.211182560 0.452427260 H19 H 0.329988770 -0.156435320 0.508446880 H20 H 0.451117430 -0.107098550 0.288227220 N1 N 0.548908690 0.229264950 0.308191600 N2 N 0.077008170 0.030865310 0.051177440 N3 N 0.407541250 -0.176025190 0.430210140 N4 N 0.010488480 0.137145020 0.569905780 O1 O -0.022113850 -0.030912720 0.068942940 O2 O 0.608444350 0.234168090 0.412351980 O3 O 0.494059450 -0.200208200 0.345776320 O4 O -0.036466330 0.218241810 0.532437820 #END data_SH1_01801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.1235 _cell_length_b 44.6729 _cell_length_c 12.6618 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261055060 0.861938430 0.655628860 C2 C 0.355117980 0.855180640 0.587813670 C3 C 0.395738740 0.826035840 0.613793310 C4 C 0.480000500 0.815528750 0.562440620 C5 C 0.527485750 0.833489750 0.483196070 C6 C 0.487027210 0.862845090 0.456624880 C7 C 0.398111590 0.872882690 0.513010800 C8 C 0.252307090 0.833542240 0.723101900 C9 C 0.332780440 0.812785040 0.696629730 C10 C 0.339250710 0.785905710 0.747623330 C11 C 0.266176050 0.778494260 0.826979580 C12 C 0.184972560 0.799274340 0.854042000 C13 C 0.181517790 0.827297970 0.798023280 C14 C 0.271619540 0.890613370 0.721330040 C15 C 0.190464990 0.911267250 0.696119160 C16 C 0.185379610 0.938359050 0.745866160 C17 C 0.260558010 0.946091170 0.822690640 C18 C 0.342454750 0.925415920 0.848475550 C19 C 0.344402690 0.897161860 0.793836610 C20 C 0.165182350 0.868419060 0.590241560 C21 C 0.125291780 0.897677410 0.615846280 C22 C 0.039680740 0.907979080 0.566407640 C23 C -0.009919340 0.889694140 0.489513250 C24 C 0.029788650 0.860222380 0.463338260 C25 C 0.120172810 0.850407370 0.517665690 C26 C -0.018826730 0.842695580 0.388737330 C27 C -0.108829830 0.852080610 0.333853480 C28 C -0.096754490 0.898993740 0.437048730 C29 C 0.414871130 0.933124150 0.923006400 C30 C 0.414193190 0.961133590 0.978183540 C31 C 0.259104060 0.973192800 0.875455530 C32 C 0.533604120 0.880060650 0.379759850 C33 C 0.622131320 0.870452160 0.322816470 C34 C 0.612908670 0.823976260 0.428756450 C35 C 0.114587840 0.791874900 0.931013380 C36 C 0.116795430 0.764099310 0.987601840 C37 C 0.269086030 0.751615190 0.881079640 H1 H 0.512001470 0.793716370 0.580490260 H2 H 0.366872430 0.894715740 0.494240560 H3 H 0.398958160 0.769924420 0.729202080 H4 H 0.121495950 0.843073880 0.817156270 H5 H 0.125201070 0.954269260 0.728347370 H6 H 0.404921750 0.881461140 0.812037090 H7 H 0.008189320 0.929870710 0.584221760 H8 H 0.150871170 0.828489410 0.499170510 H9 H 0.200910340 0.989922110 0.861201600 H10 H 0.476134120 0.917897340 0.942781640 H11 H 0.010100330 0.820726880 0.368674260 H12 H -0.131535940 0.920604690 0.451604240 H13 H -0.205397310 0.888319540 0.327003760 H14 H 0.329163320 0.999778180 0.985626030 H15 H 0.202056580 0.725492020 0.994599110 H16 H 0.326901090 0.734829240 0.866022900 H17 H 0.053852450 0.807180840 0.951753240 H18 H 0.718565330 0.834195690 0.315109480 H19 H 0.648114230 0.802431960 0.443443720 H20 H 0.504102940 0.901939910 0.359380520 N1 N 0.330813850 0.979875710 0.947364960 N2 N -0.141831100 0.881326630 0.365057620 N3 N 0.656017130 0.841342880 0.354591450 N4 N 0.199336320 0.745230280 0.955357440 O1 O -0.157907160 0.838628600 0.266976870 O2 O 0.473649520 0.970311240 1.045010850 O3 O 0.669381090 0.883625930 0.253867240 O4 O 0.059184390 0.755203430 1.056598970 #END data_SH1_01802 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.6211 _cell_length_b 20.0133 _cell_length_c 29.6869 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161665710 0.025770300 0.833138500 C2 C 0.243625870 0.077848680 0.837860610 C3 C 0.304586790 0.062581910 0.876336690 C4 C 0.382340990 0.102820910 0.886757620 C5 C 0.402864800 0.159876470 0.859456610 C6 C 0.341832550 0.175553770 0.820678010 C7 C 0.260816750 0.131582980 0.811135390 C8 C 0.182335220 -0.020858670 0.873025090 C9 C 0.267060690 0.002137700 0.897867360 C10 C 0.298450430 -0.032306910 0.934889260 C11 C 0.247125800 -0.090991830 0.948809050 C12 C 0.161792010 -0.114435190 0.923971660 C13 C 0.131692680 -0.076363960 0.885215490 C14 C 0.058396600 0.056273560 0.834148800 C15 C 0.005721990 0.039553940 0.793436530 C16 C -0.088151680 0.061807840 0.787352510 C17 C -0.133688890 0.101559560 0.821393610 C18 C -0.081127020 0.118582090 0.862458350 C19 C 0.017604280 0.093912860 0.867232010 C20 C 0.162320810 -0.010173150 0.787511160 C21 C 0.069359540 -0.001131680 0.764877880 C22 C 0.054113940 -0.029145810 0.723506050 C23 C 0.130430650 -0.067283460 0.702858990 C24 C 0.224183650 -0.076597760 0.725437330 C25 C 0.236540840 -0.046066180 0.768977030 C26 C 0.297609900 -0.113618860 0.705140160 C27 C 0.286676740 -0.144371090 0.661833480 C28 C 0.119022330 -0.096732120 0.661043150 C29 C -0.125911610 0.157106870 0.895216600 C30 C -0.224086690 0.182110390 0.891065410 C31 C -0.228504290 0.125401160 0.817013040 C32 C 0.362345120 0.230937170 0.794462700 C33 C 0.442626450 0.275269480 0.803430870 C34 C 0.480568560 0.202306300 0.868445550 C35 C 0.112619120 -0.171333580 0.937737340 C36 C 0.141474530 -0.209867810 0.976212140 C37 C 0.275661690 -0.127775610 0.986007570 H1 H 0.429245900 0.092446020 0.915474820 H2 H 0.214509870 0.142489820 0.782347860 H3 H 0.361880580 -0.016079870 0.954126470 H4 H 0.068207930 -0.093093890 0.866280650 H5 H -0.129294910 0.049947910 0.757079440 H6 H 0.057937000 0.106112200 0.897631290 H7 H -0.015039230 -0.023097650 0.705803660 H8 H 0.305968410 -0.052486330 0.786318700 H9 H -0.273016940 0.115144490 0.787558480 H10 H -0.087439520 0.170055410 0.925905590 H11 H 0.367660820 -0.120854350 0.721655870 H12 H 0.051666440 -0.092370000 0.641839650 H13 H 0.183085980 -0.153724930 0.611775390 H14 H -0.338993290 0.179948270 0.846088100 H15 H 0.247417920 -0.209427310 1.025625980 H16 H 0.338348690 -0.113952820 1.006462130 H17 H 0.049024450 -0.189208180 0.919489020 H18 H 0.555233340 0.286436320 0.849023180 H19 H 0.529781200 0.194423280 0.896630720 H20 H 0.317383090 0.243051960 0.765526090 N1 N -0.269513800 0.162692390 0.849580570 N2 N 0.192077470 -0.132337100 0.642416470 N3 N 0.498159180 0.255629070 0.842190190 N4 N 0.226009750 -0.182795960 0.998331700 O1 O 0.345913090 -0.177912300 0.640760980 O2 O -0.270838100 0.216318210 0.917560730 O3 O 0.467627120 0.325278150 0.782793130 O4 O 0.103986420 -0.260529190 0.991427850 #END data_SH1_01803 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 11.9836 _cell_length_b 24.6462 _cell_length_c 16.3619 _cell_angle_alpha 90.0 _cell_angle_beta 126.13 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441431790 0.452769530 0.871094940 C2 C 0.314884560 0.488543190 0.799743080 C3 C 0.275837120 0.485107540 0.697807460 C4 C 0.165138580 0.513947500 0.621814610 C5 C 0.088571430 0.547397450 0.643757060 C6 C 0.127261180 0.551054470 0.746171430 C7 C 0.244680800 0.519865040 0.823512610 C8 C 0.470471860 0.428543520 0.799020360 C9 C 0.371102470 0.448365010 0.697363350 C10 C 0.378107460 0.431805840 0.620822510 C11 C 0.483941190 0.394897170 0.641916720 C12 C 0.584312220 0.374776790 0.744047580 C13 C 0.572459900 0.393463520 0.821993770 C14 C 0.564305600 0.484285510 0.959504140 C15 C 0.604718870 0.461650110 1.054825510 C16 C 0.712628930 0.483730210 1.143722690 C17 C 0.784952060 0.529170560 1.141778590 C18 C 0.744865120 0.552166040 1.046125220 C19 C 0.630489700 0.527424090 0.954608530 C20 C 0.416033120 0.409709080 0.926110360 C21 C 0.513923340 0.415985570 1.034377560 C22 C 0.509647680 0.381644900 1.098012540 C23 C 0.408104120 0.339657320 1.056920440 C24 C 0.309247270 0.333093340 0.948032740 C25 C 0.318119810 0.370316090 0.884263090 C26 C 0.211311680 0.292298350 0.909024210 C27 C 0.200875150 0.254878010 0.971274400 C28 C 0.399035610 0.303777180 1.117766790 C29 C 0.815606700 0.596174440 1.045090230 C30 C 0.929656240 0.621341620 1.135366310 C31 C 0.894904960 0.553115780 1.229416620 C32 C 0.052416940 0.583575970 0.766606380 C33 C -0.064709740 0.614906950 0.690648790 C34 C -0.024307360 0.577455450 0.569806590 C35 C 0.686390140 0.339038340 0.763656430 C36 C 0.699831180 0.319991580 0.687086500 C37 C 0.495889390 0.376800050 0.567383740 H1 H 0.133696180 0.512067500 0.544622890 H2 H 0.275039180 0.522088500 0.900329410 H3 H 0.304721620 0.446094380 0.543823350 H4 H 0.646409670 0.378891480 0.898613760 H5 H 0.745017410 0.467486760 1.216317140 H6 H 0.599126160 0.544031650 0.882564440 H7 H 0.582000040 0.385501140 1.179606300 H8 H 0.245252380 0.366031710 0.802869770 H9 H 0.931729800 0.538632790 1.303938110 H10 H 0.786609430 0.613594760 0.974307270 H11 H 0.137255090 0.287062190 0.828096870 H12 H 0.468445640 0.305696840 1.199629720 H13 H 0.296540300 0.238564230 1.122180550 H14 H 1.041487730 0.613115500 1.289901880 H15 H 0.604470700 0.329030140 0.534327380 H16 H 0.425629680 0.389692430 0.489271480 H17 H 0.761603150 0.323819350 0.839403420 H18 H -0.176981980 0.630465240 0.537965910 H19 H -0.060359740 0.577152910 0.491535090 H20 H 0.080340410 0.586583800 0.842569290 N1 N 0.961070930 0.595829170 1.225337280 N2 N 0.302440950 0.264661660 1.077045390 N3 N -0.094435360 0.608586840 0.592605540 N4 N 0.596480270 0.342066400 0.589385650 O1 O 0.119327780 0.217558450 0.945527940 O2 O 0.999336760 0.660067510 1.143670110 O3 O -0.138099840 0.644808210 0.699741940 O4 O 0.785085980 0.288695180 0.695438230 #END data_SH1_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 45.3739 _cell_length_b 13.6315 _cell_length_c 13.1652 _cell_angle_alpha 90.0 _cell_angle_beta 64.8036 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124668300 0.767042830 0.797217060 C2 C 0.151373940 0.688790700 0.766437270 C3 C 0.148280030 0.618204330 0.689677510 C4 C 0.169715720 0.541855880 0.651332760 C5 C 0.195108730 0.532330980 0.687527260 C6 C 0.198374530 0.603095370 0.764768880 C7 C 0.175174050 0.682190660 0.802684310 C8 C 0.105996150 0.733600430 0.729842230 C9 C 0.120495080 0.645646230 0.667263110 C10 C 0.107601540 0.603206890 0.601221900 C11 C 0.079795790 0.646237250 0.594490020 C12 C 0.065072610 0.734757090 0.657237170 C13 C 0.079576230 0.776593930 0.725592410 C14 C 0.103210980 0.774087870 0.923780630 C15 C 0.104286800 0.872270130 0.963411020 C16 C 0.086824620 0.894733010 1.074233810 C17 C 0.067567210 0.820762580 1.150352800 C18 C 0.066364670 0.721786430 1.111067940 C19 C 0.085205650 0.701882650 0.993535870 C20 C 0.138100950 0.871693130 0.768802630 C21 C 0.125652080 0.932036500 0.868513470 C22 C 0.134589020 1.028346130 0.862086140 C23 C 0.156246140 1.068809870 0.756509270 C24 C 0.168872960 1.008522430 0.655797700 C25 C 0.158710320 0.907509990 0.667048560 C26 C 0.189837440 1.048436280 0.553967890 C27 C 0.200225000 1.148779490 0.541127200 C28 C 0.166101590 1.165775970 0.745149160 C29 C 0.047634590 0.650696020 1.185487830 C30 C 0.028727190 0.669115420 1.302724310 C31 C 0.049412740 0.839416710 1.263338450 C32 C 0.223052590 0.593185720 0.799305810 C33 C 0.246364160 0.514974910 0.762491820 C34 C 0.217468770 0.456523840 0.651417530 C35 C 0.038148970 0.775840080 0.650116230 C36 C 0.023378280 0.735262230 0.582554470 C37 C 0.065748570 0.606401060 0.528995990 H1 H 0.167917990 0.487858050 0.593640040 H2 H 0.177233890 0.735662870 0.860304800 H3 H 0.118036330 0.537135330 0.553385100 H4 H 0.068923610 0.842606350 0.772982420 H5 H 0.087220490 0.967915530 1.106115340 H6 H 0.084608050 0.628477920 0.962726010 H7 H 0.125580800 1.075221170 0.935736920 H8 H 0.167878280 0.861446520 0.592835210 H9 H 0.048878380 0.911032660 1.299817900 H10 H 0.046569180 0.576806090 1.157110550 H11 H 0.199375640 1.004202420 0.478504730 H12 H 0.157900350 1.215926800 0.815706150 H13 H 0.193596860 1.272992400 0.637238210 H14 H 0.018292150 0.782732390 1.415669900 H15 H 0.029463700 0.618759450 0.476057880 H16 H 0.075116050 0.540580800 0.479510020 H17 H 0.027004870 0.841715980 0.696475750 H18 H 0.257381620 0.393602150 0.659968990 H19 H 0.216859370 0.400559500 0.593881200 H20 H 0.225699950 0.645451240 0.856773480 N1 N 0.031512180 0.768420010 1.333040530 N2 N 0.186503190 1.201889670 0.644783260 N3 N 0.241109610 0.449363360 0.686848750 N4 N 0.039597020 0.648443410 0.524232010 O1 O 0.218508310 1.191755220 0.456139310 O2 O 0.011423340 0.612555250 1.375775490 O3 O 0.269010400 0.498905720 0.787138320 O4 O -0.000246190 0.764903800 0.569859790 #END data_SH1_01805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 22.1667 _cell_length_b 16.5296 _cell_length_c 12.5638 _cell_angle_alpha 90.0 _cell_angle_beta 55.8553 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.266588740 0.748901870 0.500984810 C2 C 0.285510230 0.663079700 0.444972400 C3 C 0.237869220 0.638908350 0.406276930 C4 C 0.245334420 0.564220120 0.353648700 C5 C 0.300352040 0.510395890 0.337219760 C6 C 0.348502520 0.534308690 0.375935510 C7 C 0.338400410 0.613634790 0.430875350 C8 C 0.203059340 0.771150340 0.490143600 C9 C 0.187384950 0.705085430 0.433928660 C10 C 0.132476210 0.712164400 0.415462050 C11 C 0.090837060 0.785058620 0.451965540 C12 C 0.106300700 0.851804560 0.508600360 C13 C 0.164701780 0.841308900 0.526039970 C14 C 0.246883920 0.753477030 0.638978160 C15 C 0.294859780 0.809113720 0.645865930 C16 C 0.286804680 0.822317410 0.760524690 C17 C 0.230830490 0.780901310 0.873116430 C18 C 0.182337730 0.724821060 0.866917050 C19 C 0.193098390 0.713026310 0.743827420 C20 C 0.330919090 0.807889180 0.429824260 C21 C 0.346319230 0.842430040 0.517792810 C22 C 0.401848490 0.896797370 0.474208450 C23 C 0.444417570 0.919160940 0.341570350 C24 C 0.429234600 0.884648120 0.252469890 C25 C 0.370141090 0.827653800 0.303202520 C26 C 0.470801160 0.906712460 0.124196420 C27 C 0.529819840 0.963317500 0.071945410 C28 C 0.501253730 0.973865890 0.292243120 C29 C 0.128301440 0.685026950 0.976534860 C30 C 0.116764210 0.695977960 1.099852730 C31 C 0.220208500 0.791973900 0.991632440 C32 C 0.401601980 0.481715160 0.359614440 C33 C 0.412474800 0.402547920 0.305135320 C34 C 0.310330490 0.434123050 0.284514540 C35 C 0.065647600 0.922140860 0.543603350 C36 C 0.007330020 0.933697500 0.526998250 C37 C 0.034667610 0.795511810 0.435478800 H1 H 0.210244560 0.544614120 0.323800980 H2 H 0.373811770 0.632506000 0.460299330 H3 H 0.119613360 0.663431940 0.373429110 H4 H 0.177013300 0.890441270 0.568138460 H5 H 0.322129860 0.863796110 0.768258490 H6 H 0.157453250 0.671422870 0.737363440 H7 H 0.414522930 0.923611230 0.538314310 H8 H 0.358021290 0.801301770 0.238171890 H9 H 0.253784040 0.832593580 1.005074140 H10 H 0.091917110 0.643168440 0.972967260 H11 H 0.459955890 0.881381660 0.057076750 H12 H 0.516360120 1.002511580 0.351666410 H13 H 0.581940620 1.033902190 0.131729200 H14 H 0.159724130 0.760681950 1.182385970 H15 H -0.044655570 0.871875440 0.458279040 H16 H 0.019411120 0.748972100 0.394069560 H17 H 0.076710050 0.972179180 0.585832790 H18 H 0.369450110 0.328981030 0.231503550 H19 H 0.276946910 0.411347890 0.253032320 H20 H 0.437724260 0.498917480 0.388102280 N1 N 0.167109290 0.752209380 1.095970130 N2 N 0.540403660 0.993790080 0.167033730 N3 N 0.362528030 0.384740760 0.270197620 N4 N -0.003600550 0.864747280 0.470688350 O1 O 0.569966140 0.987187970 -0.038772130 O2 O 0.071197790 0.664371710 1.202435760 O3 O 0.457220120 0.351300290 0.286191220 O4 O -0.031994810 0.992666940 0.554089270 #END data_SH1_01806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 38.7065 _cell_length_b 45.2105 _cell_length_c 9.0219 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122422870 0.464960830 0.369531220 C2 C 0.116119170 0.442080760 0.492096030 C3 C 0.090194720 0.421018850 0.445869830 C4 C 0.080605200 0.398626080 0.538819810 C5 C 0.096324560 0.396191870 0.681482380 C6 C 0.122436210 0.417308020 0.728763520 C7 C 0.131630180 0.440487510 0.626719170 C8 C 0.097330360 0.454715220 0.248395510 C9 C 0.078691330 0.428754120 0.296640220 C10 C 0.054889920 0.415918380 0.205206600 C11 C 0.048587550 0.428293980 0.062124630 C12 C 0.067249000 0.454420340 0.012815900 C13 C 0.092048420 0.467105510 0.113314920 C14 C 0.116120610 0.496897760 0.420070370 C15 C 0.146940490 0.514442820 0.399261930 C16 C 0.146991520 0.543687570 0.437308320 C17 C 0.116478590 0.556747650 0.497552380 C18 C 0.085362270 0.539226540 0.518801060 C19 C 0.086649440 0.508518270 0.476968310 C20 C 0.160127160 0.466145780 0.317590020 C21 C 0.173887690 0.495612100 0.336514710 C22 C 0.207234860 0.501590500 0.297037360 C23 C 0.228322020 0.478594080 0.237168970 C24 C 0.214648950 0.448884270 0.217799120 C25 C 0.179360230 0.443733600 0.261084120 C26 C 0.235293180 0.426772370 0.159732600 C27 C 0.270464330 0.431475360 0.116044150 C28 C 0.262237310 0.483398770 0.195391680 C29 C 0.055948800 0.552092480 0.577222460 C30 C 0.054176560 0.582609870 0.619507740 C31 C 0.115075090 0.586231440 0.537937300 C32 C 0.137495430 0.414751760 0.867168470 C33 C 0.128680560 0.391839080 0.970219220 C34 C 0.087605420 0.373979050 0.780006440 C35 C 0.060950990 0.466227040 -0.125977800 C36 C 0.036374280 0.453913510 -0.227505330 C37 C 0.024798390 0.416215520 -0.034914800 H1 H 0.061197030 0.382523180 0.506741660 H2 H 0.151056920 0.456435210 0.660081910 H3 H 0.040547890 0.396408480 0.238809250 H4 H 0.106208740 0.486595450 0.078438100 H5 H 0.169803780 0.557345400 0.422789540 H6 H 0.063689390 0.495107770 0.492033490 H7 H 0.218185830 0.523536610 0.310137150 H8 H 0.168722560 0.421713140 0.247422350 H9 H 0.137033900 0.600907130 0.525939880 H10 H 0.032652240 0.539248650 0.593476860 H11 H 0.225369380 0.404584460 0.144862580 H12 H 0.274522060 0.504834460 0.205949270 H13 H 0.306300250 0.465067590 0.109103000 H14 H 0.085222900 0.619548810 0.623629430 H15 H 0.001919550 0.419329510 -0.239225560 H16 H 0.009746810 0.396767850 -0.007344120 H17 H 0.074699390 0.485667370 -0.163751760 H18 H 0.096267850 0.355881180 0.984982120 H19 H 0.068423800 0.357308780 0.753988920 H20 H 0.156956000 0.430350370 0.903440200 N1 N 0.086018770 0.597934640 0.594341590 N2 N 0.281482720 0.461350950 0.139393480 N3 N 0.102811990 0.372223440 0.913525020 N4 N 0.019396150 0.428319460 -0.168871960 O1 O 0.290996860 0.413779800 0.063898330 O2 O 0.029827230 0.596276040 0.671837640 O3 O 0.140165060 0.387414300 1.094410590 O4 O 0.028704630 0.462368890 -0.351851400 #END data_SH1_01807 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.0536 _cell_length_b 17.5008 _cell_length_c 49.5997 _cell_angle_alpha 90.0 _cell_angle_beta 143.4935 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408586730 0.673763110 0.139397230 C2 C 0.396619350 0.668236210 0.105326930 C3 C 0.525811370 0.668122070 0.128773850 C4 C 0.537913300 0.663563280 0.104736830 C5 C 0.422395070 0.658935670 0.056447640 C6 C 0.292040310 0.659017610 0.032616850 C7 C 0.284639220 0.663911000 0.059504590 C8 C 0.558397750 0.676794510 0.184798540 C9 C 0.624874050 0.673357450 0.177437080 C10 C 0.759372230 0.675264480 0.213526220 C11 C 0.833529880 0.680651110 0.258414740 C12 C 0.767298860 0.684134460 0.266084110 C13 C 0.625454680 0.681941290 0.226927330 C14 C 0.336493450 0.742998990 0.131384950 C15 C 0.239837600 0.718404760 0.124226930 C16 C 0.164123500 0.771170840 0.116417270 C17 C 0.181133340 0.850518860 0.115388020 C18 C 0.278226780 0.875696130 0.122566610 C19 C 0.355488900 0.817842950 0.130654390 C20 C 0.342813680 0.607011960 0.136067640 C21 C 0.243704110 0.635134940 0.127092620 C22 C 0.172761500 0.585015100 0.122821900 C23 C 0.197149420 0.504922540 0.127268970 C24 C 0.296745340 0.476199020 0.136303040 C25 C 0.368790980 0.531358260 0.140515210 C26 C 0.319570800 0.398518030 0.140543580 C27 C 0.248870840 0.342766720 0.136456510 C28 C 0.128276880 0.451649260 0.123255960 C29 C 0.293915820 0.952682660 0.121504140 C30 C 0.217946520 1.011079400 0.113502320 C31 C 0.107240880 0.906368540 0.107641130 C32 C 0.180800580 0.654522340 -0.014159100 C33 C 0.186200380 0.649621260 -0.041487650 C34 C 0.428843270 0.654225920 0.030428600 C35 C 0.840054930 0.689338320 0.309695930 C36 C 0.981248690 0.691593430 0.349075180 C37 C 0.969790770 0.682790130 0.296165550 H1 H 0.633811090 0.663374810 0.121538620 H2 H 0.188250830 0.664041500 0.042313600 H3 H 0.811666190 0.672762910 0.208907970 H4 H 0.574371430 0.684483590 0.231992490 H5 H 0.090840010 0.754181470 0.110937550 H6 H 0.428370400 0.835551840 0.136075840 H7 H 0.097777250 0.604677660 0.116080960 H8 H 0.443458160 0.510985340 0.147256810 H9 H 0.032753710 0.892775630 0.101962480 H10 H 0.365906670 0.972026100 0.126808810 H11 H 0.393470800 0.376541960 0.147266390 H12 H 0.052385720 0.467954730 0.116540350 H13 H 0.102335520 0.338023400 0.124595720 H14 H 0.070775550 1.021120770 0.101157640 H15 H 1.136819720 0.689408970 0.365460370 H16 H 1.027155030 0.680490930 0.293606520 H17 H 0.791729280 0.691964530 0.315776260 H18 H 0.324191890 0.646504950 -0.033738910 H19 H 0.521779350 0.653804910 0.045344060 H20 H 0.083317270 0.654538270 -0.032227260 N1 N 0.125339910 0.980601730 0.106859010 N2 N 0.153262790 0.376640080 0.127591040 N3 N 0.318543200 0.649939010 -0.014950370 N4 N 1.037033820 0.687863850 0.338004320 O1 O 0.260457780 0.273273280 0.139525590 O2 O 0.223115540 1.080267510 0.111807570 O3 O 0.095325310 0.645424880 -0.082700830 O4 O 1.055353690 0.696105150 0.388906780 #END data_SH1_01808 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.1112 _cell_length_b 13.4887 _cell_length_c 22.8022 _cell_angle_alpha 90.0 _cell_angle_beta 133.2959 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.798836360 0.682611000 0.830760690 C2 C 0.801173820 0.689822110 0.899146460 C3 C 0.901041500 0.665473280 0.975324570 C4 C 0.919924980 0.667260460 1.044503620 C5 C 0.840549510 0.693259920 1.041009260 C6 C 0.739846830 0.717858810 0.964554900 C7 C 0.723874090 0.714885390 0.893424660 C8 C 0.908025810 0.651544000 0.876022870 C9 C 0.966472490 0.642040730 0.961166210 C10 C 1.066199490 0.614879420 1.012851100 C11 C 1.112107740 0.596025110 0.982244860 C12 C 1.053754710 0.605440240 0.896623030 C13 C 0.948976480 0.634244850 0.844707220 C14 C 0.719079620 0.609499800 0.764347260 C15 C 0.649193410 0.659417880 0.687413030 C16 C 0.571725160 0.607766260 0.619729630 C17 C 0.560356000 0.504462620 0.625531590 C18 C 0.630409030 0.453724420 0.702759550 C19 C 0.710726910 0.511481950 0.772249140 C20 C 0.767054220 0.779595500 0.783530500 C21 C 0.678567530 0.763574290 0.699159910 C22 C 0.637388880 0.840616550 0.645988970 C23 C 0.682246090 0.936750420 0.674282700 C24 C 0.771312640 0.953433070 0.759112920 C25 C 0.811786000 0.869825840 0.812659440 C26 C 0.814155440 1.046834270 0.785885190 C27 C 0.774950850 1.130923690 0.733513310 C28 C 0.643727660 1.017359830 0.623157410 C29 C 0.618723030 0.353654940 0.707712570 C30 C 0.539273210 0.294959180 0.639237440 C31 C 0.483375880 0.448569620 0.559009710 C32 C 0.663508390 0.742927100 0.961839460 C33 C 0.677960990 0.746284700 1.031972470 C34 C 0.855406590 0.696248620 1.109113720 C35 C 1.098953040 0.587017130 0.867609410 C36 C 1.203104050 0.558279380 0.918335990 C37 C 1.212709700 0.568322360 1.031795610 H1 H 0.994274290 0.649279130 1.102474810 H2 H 0.649256630 0.733013750 0.835875210 H3 H 1.111751320 0.607223150 1.077056320 H4 H 0.904277260 0.641634670 0.780678150 H5 H 0.518215750 0.643524910 0.561232570 H6 H 0.763687450 0.474895270 0.830349490 H7 H 0.570951070 0.830529640 0.582322230 H8 H 0.878191690 0.880870150 0.876127250 H9 H 0.427827000 0.480284960 0.499165230 H10 H 0.670450570 0.315183700 0.764898110 H11 H 0.880452160 1.060048390 0.848899090 H12 H 0.577621320 1.011680040 0.559097980 H13 H 0.658737640 1.165599800 0.613557840 H14 H 0.417879070 0.311133490 0.517189660 H15 H 1.327664680 0.530787190 1.038091180 H16 H 1.261764180 0.559522060 1.096295070 H17 H 1.056199480 0.593811050 0.803989600 H18 H 0.790911450 0.722954270 1.154242380 H19 H 0.927956780 0.679036280 1.168528780 H20 H 0.588290280 0.761364410 0.905248590 N1 N 0.474494770 0.351497050 0.566230180 N2 N 0.687463280 1.106971560 0.651432110 N3 N 0.779350170 0.720953940 1.104052370 N4 N 1.253927290 0.551059440 1.001358410 O1 O 0.806183090 1.216210350 0.750205740 O2 O 0.521599490 0.206774950 0.636367240 O3 O 0.616688930 0.767233880 1.036851170 O4 O 1.250804870 0.540217540 0.899635970 #END data_SH1_01809 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.8532 _cell_length_b 13.6161 _cell_length_c 15.7053 _cell_angle_alpha 119.8464 _cell_angle_beta 89.5331 _cell_angle_gamma 114.0963 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042671530 0.318274140 0.728220190 C2 C 0.087894640 0.313126210 0.636151960 C3 C 0.014311690 0.190783580 0.544650140 C4 C 0.039009920 0.165765510 0.453391880 C5 C 0.137715350 0.261033160 0.449086330 C6 C 0.212165990 0.384389660 0.540866210 C7 C 0.182378480 0.405993320 0.635089810 C8 C -0.064581770 0.185813970 0.679520570 C9 C -0.079059310 0.112829030 0.571205040 C10 C -0.169728020 -0.008503170 0.512757780 C11 C -0.249811470 -0.062487930 0.559301070 C12 C -0.235790130 0.010400330 0.668273310 C13 C -0.138841990 0.137787510 0.726458180 C14 C 0.134646540 0.345450220 0.809238790 C15 C 0.155084090 0.459298750 0.905009100 C16 C 0.234207460 0.500988290 0.987901630 C17 C 0.296336220 0.431493490 0.979261610 C18 C 0.276215930 0.316820160 0.883117260 C19 C 0.191968370 0.276918440 0.798079120 C20 C 0.012739780 0.428730320 0.787962220 C21 C 0.080439590 0.510296950 0.891980040 C22 C 0.067338600 0.615003530 0.958775940 C23 C -0.013435230 0.643177460 0.925187240 C24 C -0.081873710 0.561516080 0.820611160 C25 C -0.064843490 0.452376020 0.753258850 C26 C -0.159849140 0.589675180 0.788862280 C27 C -0.177978510 0.697844350 0.854769370 C28 C -0.030187530 0.747867100 0.989504540 C29 C 0.336845730 0.250218180 0.875572890 C30 C 0.421012300 0.288453620 0.959343460 C31 C 0.377359360 0.469314890 1.060660340 C32 C 0.307554340 0.475981040 0.535854300 C33 C 0.338578480 0.456229910 0.442804360 C34 C 0.166793070 0.240868790 0.358821290 C35 C -0.313849820 -0.042781180 0.712585520 C36 C -0.410835620 -0.169377950 0.655935070 C37 C -0.343099210 -0.184796530 0.503834770 H1 H -0.014883630 0.074640050 0.383571870 H2 H 0.236907610 0.497432310 0.704309840 H3 H -0.182529960 -0.065310430 0.431246800 H4 H -0.127001210 0.193564120 0.807828250 H5 H 0.251158060 0.586212900 1.060689000 H6 H 0.175827370 0.191623340 0.725769330 H7 H 0.117144090 0.677779780 1.037297190 H8 H -0.115140240 0.390391480 0.674998170 H9 H 0.397804160 0.553518150 1.135055770 H10 H 0.322515590 0.164748860 0.804367980 H11 H -0.211210560 0.529519410 0.711192230 H12 H 0.017074610 0.813770890 1.068573090 H13 H -0.118461590 0.848979730 1.003475760 H14 H 0.493732400 0.430495840 1.110376030 H15 H -0.485167790 -0.322829560 0.508403010 H16 H -0.360152790 -0.245822620 0.422324770 H17 H -0.304201870 0.010651870 0.793624190 H18 H 0.280814470 0.316613320 0.290557050 H19 H 0.116209590 0.151851770 0.286847260 H20 H 0.363525830 0.568104950 0.603711800 N1 N 0.434531210 0.402093230 1.050356840 N2 N -0.106759690 0.772081960 0.955845160 N3 N 0.260166430 0.332206370 0.357008860 N4 N -0.417089520 -0.233155850 0.549616560 O1 O -0.243896220 0.731956470 0.835359060 O2 O 0.479392240 0.237613550 0.961632500 O3 O 0.420114170 0.529505410 0.429251660 O4 O -0.484810790 -0.225921470 0.686606450 #END data_SH1_01810 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.9961 _cell_length_b 16.4428 _cell_length_c 32.5474 _cell_angle_alpha 90.0 _cell_angle_beta 50.6727 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284633840 1.058515150 0.679240690 C2 C 0.339647440 1.000222930 0.633411570 C3 C 0.415512510 1.015518810 0.613287900 C4 C 0.473642680 0.970181550 0.572177160 C5 C 0.458952650 0.907795880 0.549311460 C6 C 0.382740650 0.892051720 0.569359160 C7 C 0.323484940 0.941501230 0.612727730 C8 C 0.337184940 1.108726660 0.683134690 C9 C 0.414004220 1.081955530 0.643737220 C10 C 0.470269420 1.118702630 0.640250020 C11 C 0.452686690 1.183519420 0.675693040 C12 C 0.375499190 1.210789840 0.715445810 C13 C 0.318294480 1.170086820 0.717480440 C14 C 0.239182560 1.110424600 0.669332440 C15 C 0.159610320 1.097562930 0.711051280 C16 C 0.108718010 1.138065410 0.709983280 C17 C 0.134625890 1.193012650 0.667501250 C18 C 0.214628250 1.206267980 0.625376580 C19 C 0.265932560 1.162116190 0.628337920 C20 C 0.222519280 1.014664450 0.731081510 C21 C 0.149406690 1.038923390 0.748861420 C22 C 0.085905130 1.006970460 0.794510320 C23 C 0.092272890 0.949624630 0.824419410 C24 C 0.165669080 0.924923310 0.806770320 C25 C 0.230824110 0.960373120 0.758424070 C26 C 0.171206320 0.869333900 0.836029970 C27 C 0.107016840 0.833401850 0.884228310 C28 C 0.029906990 0.915349690 0.870886300 C29 C 0.239121880 1.259621690 0.584417760 C30 C 0.188922300 1.304090870 0.580792820 C31 C 0.085633740 1.235610400 0.664431940 C32 C 0.369130930 0.831492430 0.546925120 C33 C 0.427362770 0.781670630 0.503750560 C34 C 0.515623060 0.860092290 0.507647890 C35 C 0.359081170 1.273612910 0.749581360 C36 C 0.415241870 1.314847760 0.748156220 C37 C 0.507377370 1.222868090 0.673937190 H1 H 0.531128580 0.980461720 0.556338260 H2 H 0.266294150 0.930623020 0.628196910 H3 H 0.528418800 1.099732860 0.611011710 H4 H 0.260414440 1.189606800 0.746868860 H5 H 0.048654140 1.129474710 0.740834430 H6 H 0.325802660 1.171224860 0.597269950 H7 H 0.030333230 1.024190490 0.808718740 H8 H 0.286025390 0.942676840 0.744655180 H9 H 0.025160200 1.229465110 0.694073230 H10 H 0.298542380 1.269928760 0.552871770 H11 H 0.225562280 0.850538640 0.823243980 H12 H -0.026901970 0.930248750 0.886946050 H13 H -0.008423580 0.836730300 0.932207820 H14 H 0.075292660 1.317862830 0.622075740 H15 H 0.529644730 1.312146960 0.706202900 H16 H 0.566289710 1.206536370 0.645608270 H17 H 0.301819100 1.294374840 0.779311040 H18 H 0.542034450 0.767176750 0.456393750 H19 H 0.573993050 0.867616100 0.490254050 H20 H 0.312616950 0.819276570 0.561549510 N1 N 0.111578830 1.286919190 0.624008530 N2 N 0.037560950 0.861536850 0.898218340 N3 N 0.500179380 0.801828220 0.486902780 N4 N 0.489224330 1.283660390 0.707776850 O1 O 0.105059080 0.784071540 0.913160800 O2 O 0.203961130 1.352432400 0.546758860 O3 O 0.422080150 0.726845580 0.480938600 O4 O 0.407445320 1.370659690 0.776060280 #END data_SH1_01811 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.9147 _cell_length_b 52.0449 _cell_length_c 11.1577 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.586677840 0.436354050 0.818249580 C2 C 0.524642020 0.430357370 0.797443250 C3 C 0.510782810 0.405473030 0.846564830 C4 C 0.457411410 0.396313730 0.837789190 C5 C 0.415567460 0.411451060 0.779923500 C6 C 0.429207590 0.436514840 0.730276050 C7 C 0.486038290 0.445289740 0.741867780 C8 C 0.606759340 0.412237720 0.884489420 C9 C 0.561064970 0.394378450 0.899873190 C10 C 0.569819930 0.371511890 0.956966400 C11 C 0.624253170 0.365408390 1.001185300 C12 C 0.670444270 0.383288860 0.986027990 C13 C 0.659036210 0.407117730 0.925246430 C14 C 0.618969350 0.441600760 0.702039660 C15 C 0.644331890 0.466782750 0.706017610 C16 C 0.675191680 0.475374810 0.611111890 C17 C 0.682186250 0.459348780 0.508327320 C18 C 0.656785870 0.433980610 0.503691410 C19 C 0.624675470 0.425831280 0.605989000 C20 C 0.596327650 0.461224340 0.889026750 C21 C 0.630465930 0.478799380 0.820514490 C22 C 0.644192450 0.502239770 0.867075200 C23 C 0.624627930 0.509225660 0.983508960 C24 C 0.590253230 0.491636110 1.052987500 C25 C 0.576973780 0.467174290 0.999909560 C26 C 0.571517810 0.498593450 1.165659180 C27 C 0.584295470 0.522848230 1.219951100 C28 C 0.637233820 0.532693260 1.034986490 C29 C 0.663823120 0.418612530 0.403719400 C30 C 0.695620780 0.426390960 0.301074190 C31 C 0.712983380 0.467063540 0.409787100 C32 C 0.388368890 0.451018610 0.674401600 C33 C 0.331599700 0.442608400 0.662004030 C34 C 0.360907100 0.403130490 0.768497670 C35 C 0.722997090 0.377190210 1.029201740 C36 C 0.735151320 0.353574900 1.089906530 C37 C 0.635482640 0.342551420 1.059631720 H1 H 0.445927890 0.377685390 0.873943340 H2 H 0.496977250 0.463935370 0.705382540 H3 H 0.536201740 0.357768200 0.969667570 H4 H 0.692976000 0.420687000 0.913118220 H5 H 0.694670580 0.494210770 0.611870660 H6 H 0.605420860 0.406972050 0.604125950 H7 H 0.669774340 0.515786270 0.817437550 H8 H 0.551388500 0.453809120 1.050420740 H9 H 0.733349920 0.485641740 0.405559200 H10 H 0.645098130 0.399699410 0.399364780 H11 H 0.545909190 0.485644350 1.218114190 H12 H 0.662570580 0.546958390 0.989638240 H13 H 0.627685770 0.555991370 1.181686860 H14 H 0.741498080 0.457395200 0.242511750 H15 H 0.694943180 0.320524260 1.143006000 H16 H 0.603583460 0.328126220 1.074828990 H17 H 0.757662110 0.390362720 1.018388330 H18 H 0.282466520 0.411526780 0.705646650 H19 H 0.347063640 0.384721750 0.802839670 H20 H 0.398079030 0.469698220 0.637151320 N1 N 0.718872440 0.451587640 0.314296400 N2 N 0.618254240 0.538759560 1.144681080 N3 N 0.322401330 0.417772990 0.713610500 N4 N 0.687093250 0.337313750 1.100316820 O1 O 0.570192190 0.531025610 1.318051080 O2 O 0.704617830 0.414552520 0.208497380 O3 O 0.292280510 0.453676530 0.614833650 O4 O 0.779571210 0.346167740 1.131531480 #END data_SH1_01812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.1634 _cell_length_b 19.9569 _cell_length_c 34.9894 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674629840 0.388490170 0.623090730 C2 C 0.608157780 0.454916330 0.629103190 C3 C 0.687721140 0.510769200 0.622327590 C4 C 0.646571370 0.574885090 0.626124220 C5 C 0.524809450 0.586275200 0.636801800 C6 C 0.444208170 0.530307770 0.643666020 C7 C 0.491950220 0.463740690 0.639281830 C8 C 0.800636600 0.412377250 0.612160320 C9 C 0.805580160 0.484721360 0.611950420 C10 C 0.910050000 0.516652820 0.602924180 C11 C 1.013951940 0.478165070 0.593727320 C12 C 1.009647860 0.405335730 0.593880250 C13 C 0.897444490 0.374121240 0.603588560 C14 C 0.673051780 0.343017370 0.658423120 C15 C 0.619804420 0.279055200 0.649172330 C16 C 0.609454120 0.230798080 0.676661460 C17 C 0.651494780 0.243966750 0.714464780 C18 C 0.705193110 0.308224820 0.723984260 C19 C 0.714002680 0.357375010 0.694001250 C20 C 0.616641980 0.343655500 0.592674050 C21 C 0.585258610 0.279446710 0.608912240 C22 C 0.532219500 0.231672500 0.586657570 C23 C 0.508087200 0.245593660 0.547375870 C24 C 0.539424730 0.310103720 0.530834740 C25 C 0.595152670 0.358718070 0.555488430 C26 C 0.515645970 0.323073950 0.492759390 C27 C 0.460247040 0.275333140 0.467784610 C28 C 0.454571860 0.199113120 0.523546680 C29 C 0.745629030 0.320461570 0.760683800 C30 C 0.737619400 0.272179610 0.790894830 C31 C 0.643302800 0.196964440 0.743389730 C32 C 0.326450270 0.541893500 0.653998730 C33 C 0.277333900 0.607769390 0.658502880 C34 C 0.478411490 0.650092170 0.641061060 C35 C 1.110789240 0.368537080 0.584926370 C36 C 1.223224060 0.398705970 0.575195740 C37 C 1.121993730 0.507846780 0.584382420 H1 H 0.704514290 0.617696610 0.621196910 H2 H 0.433145910 0.421391120 0.644282560 H3 H 0.916110980 0.570930520 0.602560460 H4 H 0.892551220 0.319856890 0.603851560 H5 H 0.569800910 0.182349340 0.670447490 H6 H 0.753786270 0.405586350 0.700573880 H7 H 0.507772480 0.183052070 0.598164390 H8 H 0.619159480 0.407101610 0.543646390 H9 H 0.604604620 0.147806410 0.738845250 H10 H 0.785743040 0.368117600 0.768067170 H11 H 0.538608330 0.370924950 0.480166220 H12 H 0.428258660 0.149819300 0.533459880 H13 H 0.393665040 0.179228350 0.469456450 H14 H 0.677230110 0.175992220 0.799708320 H15 H 1.297083430 0.492559820 0.569041700 H16 H 1.133292130 0.561759450 0.583564820 H17 H 1.108546400 0.314309760 0.584956420 H18 H 0.330275540 0.706247410 0.654189230 H19 H 0.532030830 0.694650890 0.636516300 H20 H 0.265715700 0.500593340 0.659172480 N1 N 0.683598820 0.210712070 0.778696740 N2 N 0.432906190 0.213568700 0.486701570 N3 N 0.363502830 0.659331380 0.651135680 N4 N 1.218308130 0.470398730 0.575847640 O1 O 0.435084190 0.281152590 0.433961250 O2 O 0.770012790 0.277345310 0.824120220 O3 O 0.175573000 0.623969290 0.667449000 O4 O 1.317742300 0.371524900 0.566854280 #END data_SH1_01813 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3516 _cell_length_b 13.0208 _cell_length_c 25.9217 _cell_angle_alpha 90.0 _cell_angle_beta 57.5707 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.745556710 0.156895780 0.932312990 C2 C 0.661614780 0.156064180 1.001527750 C3 C 0.618022580 0.053805140 1.021771960 C4 C 0.541577930 0.035753400 1.082132110 C5 C 0.505179480 0.118366090 1.124923460 C6 C 0.548690510 0.221488870 1.104882820 C7 C 0.629066610 0.236463130 1.040808790 C8 C 0.745236970 0.044199850 0.915199150 C9 C 0.669232450 -0.014694620 0.968910890 C10 C 0.656064250 -0.117381280 0.963958090 C11 C 0.717733320 -0.165927320 0.905533520 C12 C 0.794380800 -0.107141710 0.851273030 C13 C 0.805235360 0.000801260 0.858938730 C14 C 0.715373080 0.231908430 0.897893450 C15 C 0.803189530 0.305443610 0.864188850 C16 C 0.793271550 0.379629980 0.830162640 C17 C 0.695858740 0.383961900 0.828142850 C18 C 0.607136870 0.310203130 0.861944490 C19 C 0.621625360 0.233576000 0.897099640 C20 C 0.860000660 0.195424140 0.914644770 C21 C 0.891748450 0.283105500 0.874447980 C22 C 0.991251200 0.329695930 0.853098460 C23 C 1.063396760 0.291274330 0.870731930 C24 C 1.032001140 0.203056460 0.911173010 C25 C 0.926311930 0.156723890 0.932391870 C26 C 1.102482330 0.166468910 0.927975120 C27 C 1.207960880 0.211561650 0.907331280 C28 C 1.165016220 0.335440310 0.850511640 C29 C 0.513145020 0.315074340 0.859672640 C30 C 0.497238010 0.390766400 0.824952680 C31 C 0.681446160 0.457367850 0.794457030 C32 C 0.512872220 0.300954970 1.146701230 C33 C 0.432953330 0.287540660 1.210633930 C34 C 0.427995910 0.104483020 1.186526400 C35 C 0.853709600 -0.154910160 0.794908390 C36 C 0.844011430 -0.262227780 0.786381520 C37 C 0.707670530 -0.269575650 0.897866500 H1 H 0.507557040 -0.040346780 1.098501980 H2 H 0.662431450 0.312853160 1.025032110 H3 H 0.599510670 -0.163332480 1.003597490 H4 H 0.862004690 0.045868090 0.818982300 H5 H 0.858036160 0.435764730 0.804436840 H6 H 0.556318100 0.177935330 0.922605710 H7 H 1.017035270 0.395662090 0.822857330 H8 H 0.901518290 0.090855370 0.962578350 H9 H 0.743268540 0.515271780 0.767912020 H10 H 0.446631140 0.260541490 0.884657760 H11 H 1.079909430 0.100858480 0.958054150 H12 H 1.195031290 0.401375810 0.820291950 H13 H 1.305495760 0.330533150 0.852819140 H14 H 0.579077870 0.513668240 0.768592510 H15 H 0.758826590 -0.389191790 0.837165240 H16 H 0.652538520 -0.319169990 0.935760360 H17 H 0.910971060 -0.111860510 0.754237550 H18 H 0.338681490 0.172731650 1.270800390 H19 H 0.391255150 0.030291160 1.205438380 H20 H 0.544733010 0.377993040 1.132264620 N1 N 0.588940210 0.459630190 0.793384260 N2 N 1.231214130 0.297697520 0.867843740 N3 N 0.395246970 0.183600640 1.225759400 N4 N 0.766729820 -0.313230130 0.842359730 O1 O 1.276577650 0.186067270 0.919048200 O2 O 0.418371650 0.402459320 0.819576060 O3 O 0.395419650 0.351488880 1.251484250 O4 O 0.891775630 -0.312362290 0.739197280 #END data_SH1_01814 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.3417 _cell_length_b 13.3372 _cell_length_c 22.7453 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.637653450 0.457677360 0.192772840 C2 C 0.680736990 0.497409150 0.145729380 C3 C 0.684366520 0.605447890 0.148727200 C4 C 0.720411400 0.656475060 0.110544890 C5 C 0.754350520 0.602479220 0.067798870 C6 C 0.750925640 0.493737320 0.064522120 C7 C 0.712298750 0.443525690 0.105745810 C8 C 0.617070510 0.554560520 0.222948880 C9 C 0.645384570 0.640443310 0.196013730 C10 C 0.633266580 0.734707680 0.216258130 C11 C 0.592570570 0.747713780 0.264059440 C12 C 0.563904370 0.661625430 0.291386100 C13 C 0.578171590 0.563923230 0.268424530 C14 C 0.585881370 0.395915080 0.167297850 C15 C 0.585645090 0.296397810 0.192392220 C16 C 0.543028990 0.228700520 0.175697040 C17 C 0.498873170 0.256890010 0.133427840 C18 C 0.498829440 0.356920950 0.107985800 C19 C 0.544683100 0.425437980 0.127038860 C20 C 0.666939510 0.382815350 0.235109160 C21 C 0.635281140 0.288374980 0.233913880 C22 C 0.653994770 0.210761220 0.268520420 C23 C 0.704886400 0.223577590 0.305744590 C24 C 0.736971500 0.318414140 0.307180510 C25 C 0.715450760 0.397832980 0.269894150 C26 C 0.786210710 0.330029600 0.343385030 C27 C 0.808289120 0.251868120 0.380788800 C28 C 0.725783110 0.147583860 0.341658420 C29 C 0.455860150 0.383457870 0.067085830 C30 C 0.409887260 0.316307580 0.047583840 C31 C 0.454708160 0.191428860 0.114949750 C32 C 0.783976930 0.442171370 0.022951760 C33 C 0.822650700 0.490830800 -0.018433960 C34 C 0.791531530 0.650269920 0.028079290 C35 C 0.524564690 0.675052970 0.337659050 C36 C 0.509814270 0.771680500 0.361103730 C37 C 0.578675280 0.841360050 0.286311610 H1 H 0.723925260 0.737610720 0.111886300 H2 H 0.709183640 0.362447230 0.103955830 H3 H 0.653944590 0.800439150 0.196789310 H4 H 0.557216850 0.498850190 0.288253430 H5 H 0.541875720 0.153486600 0.193883790 H6 H 0.545355550 0.500360380 0.108536500 H7 H 0.630993860 0.139079650 0.268430970 H8 H 0.738815690 0.469090730 0.270391230 H9 H 0.451366480 0.115497520 0.131585650 H10 H 0.455426420 0.457718730 0.047884830 H11 H 0.810409430 0.400304860 0.344784080 H12 H 0.704625460 0.074528150 0.343377440 H13 H 0.788778460 0.105650980 0.402388350 H14 H 0.381545410 0.171532740 0.061836540 H15 H 0.530307690 0.920256750 0.347337100 H16 H 0.597939600 0.909556380 0.268626190 H17 H 0.502988710 0.611483170 0.358307900 H18 H 0.850064460 0.633197670 -0.040591860 H19 H 0.796798800 0.731031930 0.027374950 H20 H 0.781753160 0.361235390 0.020140680 N1 N 0.413729190 0.219969370 0.075121470 N2 N 0.773778280 0.161726820 0.376230190 N3 N 0.822942140 0.597577010 -0.011669490 N4 N 0.540232810 0.851381690 0.331324520 O1 O 0.850995120 0.253487800 0.414333760 O2 O 0.369921420 0.331299100 0.011984740 O3 O 0.853737570 0.453383480 -0.056791600 O4 O 0.475986460 0.792513170 0.401503360 #END data_SH1_01815 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.5295 _cell_length_b 15.6319 _cell_length_c 21.8355 _cell_angle_alpha 90.0 _cell_angle_beta 135.7935 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201832410 0.676612430 0.740567410 C2 C 0.255759330 0.648392720 0.775497180 C3 C 0.256568020 0.666325510 0.711534890 C4 C 0.301053300 0.646157610 0.729393940 C5 C 0.346583500 0.607359500 0.811424760 C6 C 0.346061170 0.589124560 0.876121560 C7 C 0.298226060 0.611616030 0.854122840 C8 C 0.171937320 0.712568690 0.649835460 C9 C 0.205242540 0.705627780 0.634590400 C10 C 0.186312840 0.734022780 0.557382110 C11 C 0.133569800 0.770488680 0.492090380 C12 C 0.099819950 0.777682190 0.506974090 C13 C 0.121637300 0.746815080 0.589392150 C14 C 0.171375480 0.603693630 0.736892660 C15 C 0.161497160 0.624956260 0.788782230 C16 C 0.134775520 0.568591320 0.794577990 C17 C 0.116734780 0.488804420 0.749145220 C18 C 0.126529300 0.466969940 0.696790410 C19 C 0.154860360 0.528546500 0.692818850 C20 C 0.208271840 0.741795320 0.800066620 C21 C 0.184091800 0.709519430 0.827468560 C22 C 0.185288710 0.757636830 0.881067640 C23 C 0.210520920 0.839757260 0.909726990 C24 C 0.234940080 0.872661300 0.882413660 C25 C 0.232593110 0.819482460 0.825915640 C26 C 0.259280350 0.952272770 0.910556700 C27 C 0.262016240 1.006099770 0.966786960 C28 C 0.212912600 0.891141840 0.964002010 C29 C 0.108883000 0.389529500 0.653044480 C30 C 0.080632800 0.327447780 0.656220820 C31 C 0.089495750 0.429390690 0.752688820 C32 C 0.390368310 0.551525660 0.955360010 C33 C 0.438321010 0.528687850 0.978418070 C34 C 0.392648610 0.585601080 0.832947100 C35 C 0.048800930 0.813108770 0.443309190 C36 C 0.026402320 0.844166900 0.360902380 C37 C 0.112379410 0.800244930 0.412789010 H1 H 0.302673470 0.658966360 0.682462930 H2 H 0.297112970 0.598495450 0.901572890 H3 H 0.210527720 0.729540390 0.544323880 H4 H 0.097044640 0.751652380 0.601643160 H5 H 0.126852090 0.583030050 0.833119610 H6 H 0.162531670 0.513359730 0.654098190 H7 H 0.167420160 0.734854430 0.902580640 H8 H 0.250587210 0.842977820 0.804873510 H9 H 0.080467820 0.440344060 0.790082300 H10 H 0.115962800 0.372658040 0.613896460 H11 H 0.277575320 0.977359160 0.890611760 H12 H 0.195780350 0.871725130 0.987517040 H13 H 0.238486250 1.005331520 1.029720280 H14 H 0.053065710 0.311687950 0.712247250 H15 H 0.047432970 0.855885820 0.294649240 H16 H 0.134694890 0.797405700 0.396180170 H17 H 0.023355120 0.818760320 0.453728470 H18 H 0.468461890 0.533434240 0.925821410 H19 H 0.396534010 0.596876680 0.788709390 H20 H 0.390396250 0.537686050 1.003967930 N1 N 0.072984740 0.354831820 0.709278810 N2 N 0.236915330 0.968126290 0.989958950 N3 N 0.434886520 0.549157400 0.910607050 N4 N 0.062633950 0.834263980 0.352556470 O1 O 0.282298740 1.076983250 0.995619530 O2 O 0.063277140 0.257503630 0.620608580 O3 O 0.479597510 0.495477080 1.045880290 O4 O -0.017796550 0.876421820 0.300225610 #END data_SH1_01816 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.2671 _cell_length_b 19.0135 _cell_length_c 18.9842 _cell_angle_alpha 90.0 _cell_angle_beta 44.5875 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796635880 0.278283910 0.265099960 C2 C 0.885619440 0.301696150 0.155369900 C3 C 0.817671370 0.338669340 0.139976200 C4 C 0.879308510 0.364199000 0.047117640 C5 C 1.010891320 0.354116620 -0.034336310 C6 C 1.079900140 0.316958650 -0.019405720 C7 C 1.010615100 0.291100100 0.079855340 C8 C 0.670631320 0.305833710 0.310713160 C9 C 0.686028420 0.341207120 0.235099300 C10 C 0.585014440 0.369874090 0.259772110 C11 C 0.464538290 0.364657420 0.360459820 C12 C 0.448329110 0.329131960 0.436962190 C13 C 0.557699910 0.299815130 0.407118900 C14 C 0.797747240 0.198610700 0.277065200 C15 C 0.830839220 0.183452900 0.330311720 C16 C 0.837384610 0.115352100 0.349184760 C17 C 0.811367900 0.059456520 0.316047270 C18 C 0.777992700 0.074312960 0.262419190 C19 C 0.772402110 0.146937800 0.244416620 C20 C 0.832578290 0.307001980 0.317232710 C21 C 0.852172040 0.249824520 0.354904560 C22 C 0.885080700 0.263729570 0.404161840 C23 C 0.899939850 0.334915900 0.418094710 C24 C 0.880372170 0.392734400 0.380387720 C25 C 0.845792350 0.375284010 0.329032680 C26 C 0.895023050 0.461486370 0.394273390 C27 C 0.929401410 0.479879440 0.445172390 C28 C 0.933150350 0.352023990 0.467349780 C29 C 0.752966290 0.019789390 0.230660830 C30 C 0.758064680 -0.052797950 0.247871820 C31 C 0.816564630 -0.010409390 0.333114170 C32 C 1.207319980 0.307474260 -0.098803850 C33 C 1.277857360 0.332822140 -0.198097690 C34 C 1.077976650 0.378824500 -0.129854440 C35 C 0.331242550 0.324379570 0.534255740 C36 C 0.221330350 0.353221980 0.565362650 C37 C 0.359118750 0.392699480 0.389598150 H1 H 0.830433220 0.392150100 0.033591050 H2 H 1.060528730 0.263266210 0.092395710 H3 H 0.594087200 0.396715240 0.204376780 H4 H 0.547400630 0.273127420 0.463161180 H5 H 0.862033470 0.102566930 0.389023500 H6 H 0.747678370 0.159020830 0.204526870 H7 H 0.900339310 0.221730710 0.433175470 H8 H 0.830799350 0.417721230 0.300410540 H9 H 0.840620820 -0.026276070 0.372454210 H10 H 0.728031380 0.030275640 0.190693120 H11 H 0.880684140 0.504905850 0.366502570 H12 H 0.949568250 0.312325460 0.497843320 H13 H 0.970851320 0.431506490 0.515530990 H14 H 0.795660460 -0.112951770 0.313913070 H15 H 0.170221340 0.407705680 0.505532760 H16 H 0.362569000 0.420026090 0.337565870 H17 H 0.318159730 0.298050420 0.591763610 H18 H 1.250112360 0.386858230 -0.274809980 H19 H 1.034155880 0.407063580 -0.147728140 H20 H 1.259567450 0.279896020 -0.088497670 N1 N 0.791621410 -0.061926360 0.301091770 N2 N 0.946492130 0.419458710 0.479370520 N3 N 1.201724300 0.368580170 -0.205090000 N4 N 0.246934590 0.387019950 0.484856890 O1 O 0.944931770 0.538246610 0.461741940 O2 O 0.738042510 -0.104966580 0.223498080 O3 O 1.389729690 0.327601030 -0.273415600 O4 O 0.113965660 0.352235770 0.648467790 #END data_SH1_01817 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.4894 _cell_length_b 8.6092 _cell_length_c 12.2658 _cell_angle_alpha 76.9516 _cell_angle_beta 69.8946 _cell_angle_gamma 86.7974 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264883920 0.040632860 0.721471970 C2 C 0.185788110 0.092758150 0.771786510 C3 C 0.149478080 0.103113690 0.685710360 C4 C 0.078263830 0.147752410 0.712464930 C5 C 0.040101330 0.183991570 0.825690920 C6 C 0.076290220 0.173824180 0.912773330 C7 C 0.151344430 0.126222270 0.880240410 C8 C 0.269859450 0.022336860 0.597482140 C9 C 0.200956060 0.059982230 0.578981010 C10 C 0.193345630 0.051323660 0.473867900 C11 C 0.253749830 0.004955390 0.382742740 C12 C 0.323265460 -0.033107140 0.400730320 C13 C 0.328459740 -0.022134420 0.513034570 C14 C 0.321462560 0.159925440 0.718373290 C15 C 0.366472640 0.083123780 0.786205720 C16 C 0.420643270 0.168198460 0.795185160 C17 C 0.432431800 0.332965680 0.737253790 C18 C 0.387348290 0.411060920 0.668821990 C19 C 0.331007350 0.316173270 0.662121060 C20 C 0.282411190 -0.112498390 0.798276240 C21 C 0.342558480 -0.083689470 0.835136850 C22 C 0.367181130 -0.204723650 0.904579110 C23 C 0.333171650 -0.359351210 0.940362790 C24 C 0.272609970 -0.389235870 0.903603790 C25 C 0.248736460 -0.257740850 0.830463850 C26 C 0.240053220 -0.539431050 0.938767950 C27 C 0.263046840 -0.671734750 1.011540120 C28 C 0.355843530 -0.486144570 1.010618150 C29 C 0.399226810 0.570689510 0.613055920 C30 C 0.455013940 0.667043560 0.618721920 C31 C 0.486462180 0.424754660 0.743339010 C32 C 0.038832580 0.209196290 1.022165420 C33 C -0.035858400 0.256774750 1.056132110 C34 C -0.031991700 0.229787490 0.857474800 C35 C 0.381418560 -0.077899200 0.311900260 C36 C 0.377288090 -0.089486320 0.199575900 C37 C 0.249112770 -0.005793640 0.274673760 H1 H 0.049753860 0.156443710 0.649370860 H2 H 0.179214200 0.117978880 0.944063880 H3 H 0.142173400 0.078983380 0.457758170 H4 H 0.379879820 -0.050070570 0.528034540 H5 H 0.455199920 0.113314470 0.845601110 H6 H 0.296845100 0.372401600 0.611487550 H7 H 0.412263350 -0.186183110 0.933456930 H8 H 0.203648900 -0.277812720 0.802188620 H9 H 0.522560260 0.376373140 0.792325690 H10 H 0.365983400 0.629950600 0.561899130 H11 H 0.194940550 -0.562941280 0.911900300 H12 H 0.400519420 -0.474622030 1.042052660 H13 H 0.339794080 -0.722526860 1.094445240 H14 H 0.536032500 0.645842150 0.692886290 H15 H 0.302936510 -0.057277600 0.111646210 H16 H 0.199463030 0.020394800 0.253668020 H17 H 0.433393070 -0.106476690 0.324381700 H18 H -0.119348000 0.296633580 0.987145160 H19 H -0.063156380 0.240484100 0.798145050 H20 H 0.065256990 0.201998530 1.087617500 N1 N 0.496331830 0.579512380 0.687946650 N2 N 0.322836460 -0.630343250 1.042965940 N3 N -0.066544270 0.263186620 0.964615300 N4 N 0.306818070 -0.049743790 0.190542820 O1 O 0.238620610 -0.808582880 1.047821010 O2 O 0.470421920 0.808006140 0.573490210 O3 O -0.074216270 0.290658470 1.149482670 O4 O 0.424659710 -0.127456620 0.115184780 #END data_SH1_01818 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 25.1485 _cell_length_b 13.2555 _cell_length_c 20.9143 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.044419040 0.540642650 0.739356120 C2 C 0.007087710 0.551075040 0.681745240 C3 C 0.014265220 0.467272810 0.638421030 C4 C -0.015214010 0.461622040 0.583680450 C5 C -0.053032990 0.538850140 0.569627270 C6 C -0.060475480 0.623418990 0.613008690 C7 C -0.028443060 0.625848160 0.670034950 C8 C 0.073677830 0.441942800 0.724300650 C9 C 0.055037970 0.400443920 0.664481040 C10 C 0.075934430 0.312221300 0.641940950 C11 C 0.116180130 0.261484970 0.677792630 C12 C 0.135136800 0.302803210 0.738038580 C13 C 0.111842930 0.395941520 0.759688220 C14 C 0.081847020 0.631024170 0.747764190 C15 C 0.074606930 0.675773770 0.810152300 C16 C 0.104156160 0.757712260 0.827658480 C17 C 0.142117280 0.798665540 0.784023140 C18 C 0.149623520 0.754019830 0.721152330 C19 C 0.117505900 0.667797940 0.705025350 C20 C 0.015049570 0.538537650 0.803612520 C21 C 0.033703120 0.619143450 0.844349410 C22 C 0.012711600 0.631115000 0.904109060 C23 C -0.027655630 0.563653170 0.925948740 C24 C -0.046625970 0.482350590 0.885215090 C25 C -0.023219370 0.472964730 0.822681920 C26 C -0.085741870 0.417441560 0.906830260 C27 C -0.109507890 0.425596760 0.968895500 C28 C -0.050300160 0.572272530 0.985958470 C29 C 0.186498180 0.794265760 0.679256780 C30 C 0.218814160 0.880029410 0.694449410 C31 C 0.173092520 0.881464470 0.799228560 C32 C -0.097205570 0.697815440 0.598940970 C33 C -0.129436270 0.696693520 0.542434420 C34 C -0.083919960 0.536953190 0.514932150 C35 C 0.174126080 0.253057370 0.772387690 C36 C 0.197776410 0.160313900 0.751613150 C37 C 0.138717190 0.172007040 0.657253340 H1 H -0.010578460 0.399467560 0.550356910 H2 H -0.033454220 0.688341910 0.702945490 H3 H 0.062618550 0.279476950 0.597149520 H4 H 0.125488450 0.427883030 0.804511660 H5 H 0.099475360 0.792720330 0.874234900 H6 H 0.122554850 0.633511540 0.658343800 H7 H 0.026034950 0.691048700 0.935632840 H8 H -0.036869200 0.412767030 0.791646740 H9 H 0.170135700 0.919439200 0.844976520 H10 H 0.192396910 0.761601950 0.632351860 H11 H -0.100142910 0.356683610 0.876893300 H12 H -0.038576680 0.630591820 1.019422740 H13 H -0.104586660 0.514623910 1.049281500 H14 H 0.231017370 0.979075350 0.768777890 H15 H 0.192804250 0.060398660 0.676547670 H16 H 0.126997030 0.135884330 0.612958640 H17 H 0.188514870 0.283165120 0.817281840 H18 H -0.141646130 0.608636000 0.462743930 H19 H -0.080999880 0.476832120 0.479996410 H20 H -0.103056260 0.761077660 0.630907160 N1 N 0.208500470 0.918403570 0.757241210 N2 N -0.088217240 0.507744590 1.005254000 N3 N -0.119190030 0.610635080 0.502920050 N4 N 0.176511750 0.125901380 0.691959210 O1 O -0.144065450 0.373081660 0.992951730 O2 O 0.252386190 0.921814250 0.661554710 O3 O -0.162892860 0.757719270 0.525146600 O4 O 0.232217980 0.110034940 0.777731060 #END data_SH1_01819 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4213 _cell_length_b 17.0486 _cell_length_c 21.0531 _cell_angle_alpha 90.0 _cell_angle_beta 118.1823 _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 0.218570840 0.750002200 0.100700590 C2 C 0.237358270 0.750014580 0.034817240 C3 C 0.138192770 0.750017340 -0.030801790 C4 C 0.136799590 0.750021910 -0.096130150 C5 C 0.233693320 0.750016260 -0.099097810 C6 C 0.333803500 0.750016840 -0.033278230 C7 C 0.330987470 0.750019780 0.034168670 C8 C 0.098096520 0.749995960 0.065695220 C9 C 0.052918060 0.750011240 -0.011894420 C10 C -0.053835760 0.750011140 -0.053860680 C11 C -0.120218120 0.750004330 -0.020622270 C12 C -0.075307240 0.749988160 0.057437060 C13 C 0.037606940 0.749980120 0.099221910 C14 C 0.269432600 0.680051280 0.151141800 C15 C 0.341641950 0.707169370 0.222737360 C16 C 0.395742020 0.654243290 0.276377550 C17 C 0.380466500 0.572226320 0.261244330 C18 C 0.307913340 0.544500230 0.189314400 C19 C 0.252845500 0.602634890 0.134704250 C20 C 0.269415850 0.819956750 0.151144030 C21 C 0.341634760 0.792838400 0.222738240 C22 C 0.395730650 0.845762500 0.276380780 C23 C 0.380462570 0.927778920 0.261248240 C24 C 0.307904840 0.955506770 0.189320350 C25 C 0.252820550 0.897374200 0.134711240 C26 C 0.293709410 1.035068190 0.175238810 C27 C 0.347821250 1.093784870 0.228875790 C28 C 0.433140260 0.983910170 0.313463960 C29 C 0.293693070 0.464939810 0.175234230 C30 C 0.347788690 0.406220930 0.228872240 C31 C 0.433113690 0.516092760 0.313464230 C32 C 0.427191010 0.750002540 -0.036756640 C33 C 0.431566390 0.749995480 -0.103361990 C34 C 0.236927160 0.750010850 -0.163710740 C35 C -0.140305770 0.749988430 0.089080760 C36 C -0.252823310 0.749994020 0.048394510 C37 C -0.228728870 0.750003110 -0.060456820 H1 H 0.063371490 0.750023330 -0.146197840 H2 H 0.404882770 0.750024920 0.083808150 H3 H -0.089728560 0.750024080 -0.112251510 H4 H 0.072501940 0.749964690 0.157510420 H5 H 0.450434260 0.673096710 0.330600100 H6 H 0.198426440 0.583047480 0.080743970 H7 H 0.450425220 0.826907940 0.330602230 H8 H 0.198382960 0.916966960 0.080756980 H9 H 0.488577500 0.531471880 0.368460540 H10 H 0.239873950 0.443686980 0.121884260 H11 H 0.239894590 1.056325020 0.121889270 H12 H 0.488620220 0.968528580 0.368456290 H13 H 0.456185160 1.101386540 0.336283590 H14 H 0.456110230 0.398614670 0.336289340 H15 H -0.368670670 0.749991820 -0.057354090 H16 H -0.268856790 0.750006370 -0.118853040 H17 H -0.107682250 0.749975930 0.147129650 H18 H 0.330852100 0.749997090 -0.212467620 H19 H 0.166178440 0.750013750 -0.215317050 H20 H 0.502130880 0.750005660 0.011908480 N1 N 0.417208450 0.439322430 0.297710720 N2 N 0.417258360 1.060680320 0.297708870 N3 N 0.329224410 0.749999910 -0.164899740 N4 N -0.289263120 0.750004500 -0.027755690 O1 O 0.341644330 1.165124210 0.222741100 O2 O 0.341605770 0.334883800 0.222736230 O3 O 0.508760730 0.749988250 -0.112972780 O4 O -0.317646040 0.749987920 0.070272970 #END data_SH1_01820 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.6626 _cell_length_b 18.2135 _cell_length_c 9.3076 _cell_angle_alpha 90.0 _cell_angle_beta 90.0092 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750939950 0.551627390 0.749964110 C2 C 0.850735200 0.575793860 0.869071620 C3 C 0.992402480 0.566434840 0.822929390 C4 C 1.098537340 0.584714340 0.913049990 C5 C 1.068588690 0.613028510 1.052681870 C6 C 0.926258370 0.622600970 1.099859770 C7 C 0.818207300 0.602529130 1.000864310 C8 C 0.850746900 0.527469920 0.630895150 C9 C 0.992410070 0.536849130 0.677082640 C10 C 1.098552340 0.518576350 0.586999520 C11 C 1.068611730 0.490250580 0.447364820 C12 C 0.926285040 0.480660490 0.400141950 C13 C 0.818226910 0.500724580 0.499097640 C14 C 0.651139280 0.490772270 0.797236210 C15 C 0.509474090 0.514376680 0.778949320 C16 C 0.403338950 0.468337520 0.814736550 C17 C 0.433289390 0.396974410 0.870127430 C18 C 0.575618550 0.372839110 0.888815730 C19 C 0.683669050 0.423412710 0.849523460 C20 C 0.651137890 0.612488860 0.702680350 C21 C 0.509472920 0.588909020 0.721054420 C22 C 0.403332630 0.634960880 0.685313230 C23 C 0.433274880 0.706313710 0.629881880 C24 C 0.575600890 0.730423130 0.611092630 C25 C 0.683658730 0.679835770 0.650333580 C26 C 0.603459110 0.799643780 0.557338210 C27 C 0.497321880 0.850741450 0.517713270 C28 C 0.329950220 0.755161580 0.592002120 C29 C 0.603487760 0.303611510 0.942537790 C30 C 0.497357890 0.252531790 0.982235870 C31 C 0.329971950 0.348138650 0.908052610 C32 C 0.898392970 0.650059520 1.235316060 C33 C 1.004524030 0.670329340 1.335307990 C34 C 1.171907420 0.632406720 1.148268950 C35 C 0.898426800 0.453188970 0.264684400 C36 C 1.004566240 0.432921220 0.164736460 C37 C 1.171937110 0.470869480 0.351822130 H1 H 1.205828510 0.578206630 0.880968950 H2 H 0.711441030 0.609297400 1.034197520 H3 H 1.205841280 0.525099240 0.619110730 H4 H 0.711461230 0.493945890 0.465737510 H5 H 0.296047830 0.484750150 0.802031900 H6 H 0.790438130 0.406363980 0.862736290 H7 H 0.296043450 0.618567400 0.698091340 H8 H 0.790423660 0.696867990 0.637039350 H9 H 0.221153080 0.361526180 0.897683460 H10 H 0.709054880 0.285109450 0.956854370 H11 H 0.709022820 0.818127520 0.542937890 H12 H 0.221132820 0.741792040 0.602445120 H13 H 0.284783740 0.857381420 0.512680260 H14 H 0.284820330 0.245925750 0.987406040 H15 H 1.217104930 0.430297160 0.151835400 H16 H 1.280753540 0.476184760 0.378027330 H17 H 0.792863160 0.445837290 0.228484730 H18 H 1.217064090 0.672958460 1.348289800 H19 H 1.280725640 0.627099680 1.122100820 H20 H 0.792827610 0.657400630 1.271484020 N1 N 0.361151110 0.281339030 0.959892450 N2 N 0.361119400 0.821953870 0.540134850 N3 N 1.140731050 0.658904770 1.278972310 N4 N 1.140768090 0.444362420 0.221114060 O1 O 0.509454800 0.912810850 0.469523160 O2 O 0.509498960 0.190467030 1.030440780 O3 O 0.992381710 0.694955620 1.456766190 O4 O 0.992435290 0.408284860 0.043291740 #END data_SH1_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 18.1531 _cell_length_b 23.9239 _cell_length_c 17.8521 _cell_angle_alpha 90.0 _cell_angle_beta 106.7999 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179107370 1.074267180 0.093361350 C2 C 0.187891770 1.109722500 0.024879000 C3 C 0.254569400 1.145522760 0.050424150 C4 C 0.273115990 1.180765270 -0.001555350 C5 C 0.226303390 1.181972530 -0.081027270 C6 C 0.159108500 1.146058530 -0.107161560 C7 C 0.142055640 1.109686630 -0.050114540 C8 C 0.247883630 1.093645710 0.160732900 C9 C 0.291307460 1.135675840 0.133610680 C10 C 0.355246820 1.158749910 0.184412120 C11 C 0.378781590 1.141095660 0.264218880 C12 C 0.335360360 1.098813730 0.291935770 C13 C 0.268438420 1.075816440 0.236089310 C14 C 0.101470040 1.082493730 0.109877750 C15 C 0.061469670 1.029760520 0.104432810 C16 C -0.009178200 1.027573250 0.117084270 C17 C -0.043085620 1.077590510 0.135670890 C18 C -0.003162530 1.130815290 0.141256450 C19 C 0.071118950 1.130875720 0.127396690 C20 C 0.179180810 1.011203870 0.077934400 C21 C 0.109053320 0.986107490 0.084869940 C22 C 0.097195810 0.929983120 0.073347360 C23 C 0.154388290 0.896416910 0.054458590 C24 C 0.225112040 0.921384120 0.047382150 C25 C 0.234826800 0.980687890 0.060095140 C26 C 0.280126540 0.888497540 0.029055120 C27 C 0.271479870 0.829424490 0.016192160 C28 C 0.145399100 0.839433780 0.042171880 C29 C -0.036512100 1.179008480 0.159298380 C30 C -0.110374470 1.179774140 0.173274860 C31 C -0.114412570 1.077809690 0.149056400 C32 C 0.114153940 1.147560040 -0.184257990 C33 C 0.130208080 1.183473710 -0.241860390 C34 C 0.242374790 1.216815290 -0.136103120 C35 C 0.358654900 1.082010410 0.369344450 C36 C 0.425080210 1.104414710 0.425768750 C37 C 0.443001030 1.163027620 0.318150160 H1 H 0.322892210 1.208072270 0.016157790 H2 H 0.092170510 1.082605370 -0.068548730 H3 H 0.388857160 1.190387100 0.165506530 H4 H 0.235345060 1.044239800 0.255705920 H5 H -0.040410130 0.988494250 0.113341470 H6 H 0.101737280 1.170186130 0.131303020 H7 H 0.045020090 0.910118760 0.078215420 H8 H 0.287213150 1.000030920 0.055071210 H9 H -0.148164850 1.040080480 0.146122340 H10 H -0.007280440 1.218835860 0.163603940 H11 H 0.332965710 0.906663890 0.023647170 H12 H 0.094555520 0.817380750 0.046248390 H13 H 0.193080820 0.767170250 0.015552220 H14 H -0.197201700 1.125264250 0.176150090 H15 H 0.510924320 1.161932270 0.431972780 H16 H 0.478688930 1.194689980 0.302610660 H17 H 0.326745050 1.050570820 0.390572220 H18 H 0.209534540 1.242738230 -0.250420830 H19 H 0.291255610 1.244940510 -0.121771600 H20 H 0.064020680 1.121001110 -0.204314240 N1 N -0.144926940 1.125490710 0.166441310 N2 N 0.200149690 0.808879140 0.024463810 N3 N 0.197332050 1.217084600 -0.210472800 N4 N 0.463813050 1.145635090 0.392867320 O1 O 0.315814460 0.796408010 -0.000176290 O2 O -0.145278730 1.219459050 0.189501570 O3 O 0.094892410 1.188345780 -0.311062900 O4 O 0.450954420 1.092881460 0.495103710 #END data_SH1_01822 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.2158 _cell_length_b 9.6359 _cell_length_c 17.0407 _cell_angle_alpha 122.0853 _cell_angle_beta 95.2907 _cell_angle_gamma 84.2511 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312665060 0.905861190 0.200171350 C2 C 0.213282960 1.013372250 0.219264030 C3 C 0.178864460 1.065059690 0.309457970 C4 C 0.091282190 1.162245920 0.340476920 C5 C 0.034188130 1.212198800 0.283333900 C6 C 0.068362620 1.160660540 0.192478490 C7 C 0.161120820 1.058337070 0.163026440 C8 C 0.331314260 0.901677240 0.289088060 C9 C 0.251142290 0.996674460 0.352216280 C10 C 0.252866060 1.009370830 0.436065850 C11 C 0.334175460 0.928398010 0.460795770 C12 C 0.415128590 0.832570180 0.397611740 C13 C 0.409779420 0.823025580 0.310121970 C14 C 0.305402040 0.734972780 0.112125770 C15 C 0.381131020 0.707904000 0.048644160 C16 C 0.388009550 0.562767970 -0.034551570 C17 C 0.320080510 0.438442600 -0.058240320 C18 C 0.243673810 0.464814170 0.005307550 C19 C 0.239559230 0.619827040 0.092069820 C20 C 0.400651260 0.973454670 0.180202220 C21 C 0.439453130 0.853936990 0.090328130 C22 C 0.518391880 0.889235490 0.058632510 C23 C 0.562121130 1.044535970 0.114745130 C24 C 0.523468510 1.165433160 0.205274490 C25 C 0.440218500 1.122239110 0.235479420 C26 C 0.566360370 1.315478630 0.259059520 C27 C 0.649226030 1.360667340 0.230175030 C28 C 0.642090370 1.086772070 0.086125310 C29 C 0.178263050 0.343595160 -0.018309650 C30 C 0.181197770 0.188585450 -0.104320030 C31 C 0.323650720 0.289283300 -0.141463190 C32 C 0.012492600 1.209716460 0.137684490 C33 C -0.079984470 1.311505140 0.165804180 C34 C -0.054968030 1.310470330 0.311223430 C35 C 0.493528130 0.754647670 0.422246060 C36 C 0.500144100 0.762729180 0.508987670 C37 C 0.339743760 0.937074730 0.544721100 H1 H 0.063795520 1.202732820 0.407944950 H2 H 0.187776920 1.018722110 0.095477270 H3 H 0.193569990 1.079974920 0.484717630 H4 H 0.469482010 0.752101730 0.262118780 H5 H 0.444213290 0.539398570 -0.083451450 H6 H 0.183060890 0.641680770 0.140326480 H7 H 0.548924140 0.801589050 -0.008614120 H8 H 0.410409320 1.210864500 0.302806570 H9 H 0.378113210 0.259195130 -0.192876710 H10 H 0.121127750 0.361977700 0.028492540 H11 H 0.538160640 1.406327670 0.326540900 H12 H 0.675599040 1.004260460 0.019738040 H13 H 0.740296470 1.263683120 0.118823820 H14 H 0.261951570 0.065642850 -0.223048980 H15 H 0.420590010 0.866667770 0.627788850 H16 H 0.282753740 1.005680840 0.595928110 H17 H 0.554152940 0.683020570 0.375726650 H18 H -0.172365610 1.427586680 0.277019440 H19 H -0.086002190 1.354522650 0.377784900 H20 H 0.037257430 1.172047890 0.069953590 N1 N 0.258799280 0.174534850 -0.161932520 N2 N 0.681742690 1.233773310 0.140343740 N3 N -0.107142380 1.355591240 0.256031940 N4 N 0.417128630 0.859667790 0.566171710 O1 O 0.692875650 1.488562910 0.271447030 O2 O 0.127725590 0.073263410 -0.132459340 O3 O -0.135272630 1.362149550 0.123624720 O4 O 0.565236710 0.699502460 0.538023350 #END data_SH1_01823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 24.0908 _cell_length_b 12.5373 _cell_length_c 39.5616 _cell_angle_alpha 90.0 _cell_angle_beta 150.1171 _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 0.151172930 0.793471010 0.666681230 C2 C 0.160731710 0.914250950 0.677157260 C3 C 0.053360660 0.958664590 0.629099050 C4 C 0.042982400 1.065539320 0.629548100 C5 C 0.138653170 1.132811630 0.677671970 C6 C 0.246989520 1.088674630 0.726197290 C7 C 0.253487700 0.975593680 0.723627100 C8 C 0.026885900 0.773665430 0.607512110 C9 C -0.028596270 0.872578640 0.586455940 C10 C -0.140234980 0.873087780 0.534219120 C11 C -0.201484340 0.775521920 0.500699760 C12 C -0.146203050 0.675661790 0.521614500 C13 C -0.028482850 0.679419320 0.576906450 C14 C 0.189549790 0.757449020 0.651772450 C15 C 0.278382770 0.680220820 0.701575850 C16 C 0.325037070 0.637489520 0.697774800 C17 C 0.285521100 0.669562400 0.644419820 C18 C 0.196135950 0.747246450 0.594110370 C19 C 0.149803580 0.789879050 0.600371900 C20 C 0.227546130 0.728536110 0.730298530 C21 C 0.301652210 0.662519210 0.749661650 C22 C 0.377062450 0.597917280 0.805276350 C23 C 0.382122220 0.596111630 0.844003440 C24 C 0.307799770 0.662334990 0.824820150 C25 C 0.229861140 0.728971030 0.765808140 C26 C 0.313400910 0.659993090 0.862683050 C27 C 0.390400030 0.594214070 0.921557350 C28 C 0.456801000 0.532288080 0.900739620 C29 C 0.158478880 0.777754020 0.542639590 C30 C 0.203554540 0.736219990 0.535584640 C31 C 0.329667600 0.628901400 0.638122160 C32 C 0.339110790 1.154534190 0.772585550 C33 C 0.334273660 1.267231480 0.775912460 C34 C 0.132958960 1.241486850 0.680398730 C35 C -0.206297890 0.581616100 0.488813490 C36 C -0.323474130 0.576302020 0.433697820 C37 C -0.314571930 0.771383560 0.447553470 H1 H -0.036725520 1.100866550 0.593988320 H2 H 0.333601710 0.941272280 0.759429830 H3 H -0.183865690 0.946306730 0.517434510 H4 H 0.014143650 0.605727340 0.593196380 H5 H 0.391861450 0.579352160 0.734550090 H6 H 0.083086780 0.847911200 0.563315590 H7 H 0.433643650 0.547572060 0.820885840 H8 H 0.173772150 0.778888400 0.750735890 H9 H 0.396419680 0.570701900 0.673316530 H10 H 0.091988540 0.835509560 0.504935420 H11 H 0.258464870 0.708970020 0.848843360 H12 H 0.515210790 0.480459380 0.918674880 H13 H 0.514714260 0.485212030 0.977720390 H14 H 0.323696010 0.630316660 0.583189690 H15 H -0.452915710 0.676179700 0.378058740 H16 H -0.362405600 0.841887070 0.428662200 H17 H -0.165956040 0.506856550 0.503982210 H18 H 0.219376870 1.382388390 0.727842500 H19 H 0.055696450 1.281076900 0.646196020 H20 H 0.420125850 1.122493040 0.808922380 N1 N 0.290867290 0.660508480 0.587410680 N2 N 0.459740910 0.532197940 0.936228040 N3 N 0.224315360 1.302867010 0.726208050 N4 N -0.370094010 0.678467090 0.416949710 O1 O 0.402813030 0.585622480 0.958644980 O2 O 0.177195880 0.757097510 0.492579420 O3 O 0.409494870 1.332781860 0.814377010 O4 O -0.384741400 0.498480630 0.401150550 #END data_SH1_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 24.2913 _cell_length_b 9.3667 _cell_length_c 23.9251 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.989816380 0.495778430 0.427494900 C2 C 1.001618170 0.613477170 0.384569700 C3 C 1.043440060 0.567113010 0.345653910 C4 C 1.060252630 0.656037370 0.303744680 C5 C 1.036292030 0.794643410 0.298690570 C6 C 0.994177030 0.842037470 0.337702980 C7 C 0.977900440 0.744319640 0.381106370 C8 C 1.029364050 0.377268190 0.408935360 C9 C 1.060427230 0.422470980 0.360571410 C10 C 1.098226480 0.332680140 0.337092940 C11 C 1.106785130 0.194326360 0.360599500 C12 C 1.075672300 0.148099560 0.409274170 C13 C 1.036351710 0.246697930 0.432439300 C14 C 0.998916780 0.543760610 0.488084120 C15 C 0.948978960 0.525965840 0.520140950 C16 C 0.947982540 0.562420550 0.575414030 C17 C 0.996471070 0.618018710 0.601192320 C18 C 1.046883120 0.636214620 0.569191410 C19 C 1.045780990 0.596225370 0.511104210 C20 C 0.929357600 0.448634280 0.428382990 C21 C 0.906384770 0.467721580 0.483583460 C22 C 0.852758670 0.432216170 0.493687770 C23 C 0.819685520 0.376322940 0.449466850 C24 C 0.842525770 0.356815180 0.393803030 C25 C 0.899237200 0.395833590 0.385332790 C26 C 0.810134920 0.302617610 0.351269790 C27 C 0.753625990 0.263204560 0.358898140 C28 C 0.765185950 0.338653650 0.457332410 C29 C 1.093615790 0.690142860 0.594563340 C30 C 1.095501310 0.730532050 0.652307170 C31 C 0.997797820 0.656612690 0.656969320 C32 C 0.971243610 0.976493620 0.332438570 C33 C 0.986912530 1.075207910 0.289526650 C34 C 1.051749260 0.889001180 0.257094540 C35 C 1.084276280 0.013879490 0.431708630 C36 C 1.123220150 -0.085694720 0.409237160 C37 C 1.144495920 0.099133040 0.338547600 H1 H 1.091593110 0.623764600 0.273979310 H2 H 0.946545430 0.777831960 0.410578760 H3 H 1.122085510 0.364069280 0.300757130 H4 H 1.012774160 0.214067970 0.468742900 H5 H 0.910998610 0.550095430 0.600410730 H6 H 1.082994110 0.609063770 0.486580270 H7 H 0.834523340 0.445527600 0.534775160 H8 H 0.916972630 0.382005430 0.344093620 H9 H 0.962149630 0.646643840 0.683920440 H10 H 1.131350230 0.704097130 0.571122530 H11 H 0.826731740 0.287681530 0.309688600 H12 H 0.744829280 0.349622200 0.497407230 H13 H 0.695148470 0.259044410 0.421105630 H14 H 1.044593830 0.736637720 0.721011830 H15 H 1.179409590 -0.099393930 0.345095520 H16 H 1.169441230 0.124658540 0.302350170 H17 H 1.061336950 -0.021571680 0.467930970 H18 H 1.040086470 1.087177750 0.222735490 H19 H 1.082793330 0.862585960 0.226253350 H20 H 0.939868700 1.012812180 0.361252130 N1 N 1.043994530 0.708633220 0.680130810 N2 N 0.735034700 0.286340500 0.414970440 N3 N 1.028515420 1.018757730 0.253334370 N4 N 1.151694400 -0.030362710 0.361515460 O1 O 0.721276060 0.214671690 0.324716150 O2 O 1.134093910 0.778976230 0.679010130 O3 O 0.969650460 1.195714610 0.280847680 O4 O 1.134242810 -0.206084610 0.425397560 #END data_SH1_01825 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.2708 _cell_length_b 27.1066 _cell_length_c 14.1413 _cell_angle_alpha 90.0 _cell_angle_beta 92.197 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171274310 0.192267870 0.737369670 C2 C 0.148760820 0.179822800 0.637385860 C3 C 0.192391230 0.182134800 0.570829950 C4 C 0.181286190 0.172296390 0.477297030 C5 C 0.126449190 0.159760860 0.445880130 C6 C 0.082326370 0.157359720 0.512460300 C7 C 0.096176640 0.168043130 0.610220010 C8 C 0.232414360 0.201933430 0.720796630 C9 C 0.243615840 0.195670640 0.621905860 C10 C 0.295801690 0.202554770 0.591481780 C11 C 0.339047010 0.215930590 0.657868120 C12 C 0.328080800 0.222299270 0.757508960 C13 C 0.272408730 0.214623990 0.785944540 C14 C 0.142052620 0.236203660 0.781902120 C15 C 0.118452610 0.221671810 0.869929580 C16 C 0.090407330 0.255337770 0.921497260 C17 C 0.084608440 0.304814630 0.887913540 C18 C 0.108254240 0.319707970 0.799382290 C19 C 0.137402370 0.282845760 0.747714080 C20 C 0.161858960 0.151102500 0.809384580 C21 C 0.130578920 0.169560920 0.886756520 C22 C 0.117514150 0.138839790 0.959115510 C23 C 0.134921850 0.088535360 0.957743460 C24 C 0.166417290 0.069697310 0.880106430 C25 C 0.179123080 0.103561900 0.805611870 C26 C 0.183067760 0.020913490 0.879462780 C27 C 0.170812680 -0.013334060 0.952946900 C28 C 0.122845990 0.055821590 1.029078300 C29 C 0.102403220 0.367720270 0.767499300 C30 C 0.073540370 0.404910190 0.817927490 C31 C 0.056665010 0.340395280 0.937216420 C32 C 0.029359980 0.145188480 0.481289810 C33 C 0.014788430 0.134442050 0.384302320 C34 C 0.112880080 0.149461060 0.352077330 C35 C 0.370261530 0.235253850 0.821216200 C36 C 0.425910880 0.243049490 0.794248510 C37 C 0.392605090 0.223361150 0.631000920 H1 H 0.213323520 0.173782060 0.425887930 H2 H 0.063800540 0.166429600 0.660883830 H3 H 0.305292630 0.198076900 0.517591380 H4 H 0.263457960 0.219212140 0.859966940 H5 H 0.072292930 0.245356120 0.987832300 H6 H 0.155307540 0.293280020 0.681535430 H7 H 0.094062580 0.151795190 1.018043260 H8 H 0.202583700 0.090166350 0.747141260 H9 H 0.037767440 0.332549330 1.003765450 H10 H 0.119847610 0.379186290 0.701702940 H11 H 0.206524900 0.006520680 0.822013860 H12 H 0.099586000 0.066684560 1.089576310 H13 H 0.130707180 -0.015016260 1.078499550 H14 H 0.031308370 0.412485580 0.940518840 H15 H 0.471587090 0.241296500 0.674670530 H16 H 0.404466920 0.219416520 0.558287510 H17 H 0.362540430 0.240086810 0.895531130 H18 H 0.051374280 0.130285050 0.255658410 H19 H 0.143136200 0.150375920 0.297705680 H20 H -0.003779040 0.143296620 0.530259710 N1 N 0.051848540 0.386664140 0.903947670 N2 N 0.139742050 0.008689610 1.025952930 N3 N 0.060941660 0.137774520 0.324504530 N4 N 0.432476720 0.235920300 0.694977780 O1 O 0.183252320 -0.056898900 0.959867210 O2 O 0.065794480 0.448135060 0.796828870 O3 O -0.030218590 0.123346480 0.348853770 O4 O 0.466215410 0.254489820 0.843865480 #END data_SH1_01826 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.3143 _cell_length_b 17.0229 _cell_length_c 15.3273 _cell_angle_alpha 90.0 _cell_angle_beta 90.0435 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251537940 0.874984520 0.994990770 C2 C 0.174904030 0.818456340 0.980494410 C3 C 0.204424220 0.737996530 0.986049070 C4 C 0.146415930 0.677841050 0.975064090 C5 C 0.056722340 0.694979240 0.958105470 C6 C 0.026535130 0.775816440 0.952428630 C7 C 0.090243100 0.837050800 0.964500160 C8 C 0.327962740 0.818213350 1.009412440 C9 C 0.298145930 0.737847490 1.003762300 C10 C 0.355935450 0.677509000 1.014666140 C11 C 0.445692960 0.694365500 1.031635370 C12 C 0.476176280 0.775106950 1.037410650 C13 C 0.412692370 0.836541750 1.025421350 C14 C 0.266045540 0.931658110 0.918578700 C15 C 0.260559070 1.012061630 0.948265740 C16 C 0.271550390 1.072324990 0.890460260 C17 C 0.288450360 1.055352590 0.800815780 C18 C 0.294067600 0.974572380 0.770465170 C19 C 0.281991500 0.913220060 0.833960610 C20 C 0.237215850 0.931610610 1.071484180 C21 C 0.242902460 1.012032740 1.041894520 C22 C 0.232074640 1.072262480 1.099773490 C23 C 0.215146900 1.055238170 1.189399450 C24 C 0.209336200 0.974440610 1.219655380 C25 C 0.221248660 0.913124200 1.156085730 C26 C 0.192904850 0.958600130 1.306596860 C27 C 0.180863350 1.018826170 1.370802850 C28 C 0.203637040 1.113868620 1.250778970 C29 C 0.310468740 0.958780520 0.683507340 C30 C 0.322656470 1.019042860 0.619371310 C31 C 0.300119250 1.114017620 0.739507330 C32 C -0.060471680 0.791767980 0.935967800 C33 C -0.124815600 0.731624450 0.923771770 C34 C -0.004789650 0.636427690 0.946447350 C35 C 0.563243210 0.790785600 1.053878750 C36 C 0.627368010 0.730438910 1.065986860 C37 C 0.506993940 0.635620520 1.043202470 H1 H 0.166932640 0.616907960 0.978922170 H2 H 0.068917120 0.897687190 0.960496380 H3 H 0.335196290 0.616640870 1.010736950 H4 H 0.434235190 0.897111610 1.029499570 H5 H 0.267738180 1.133219750 0.911101950 H6 H 0.285947660 0.852621890 0.812515460 H7 H 0.236034260 1.133169150 1.079203670 H8 H 0.217148470 0.852514840 1.177464620 H9 H 0.297032450 1.175780760 0.756354040 H10 H 0.314783200 0.898865170 0.660245100 H11 H 0.188450880 0.898672050 1.329792650 H12 H 0.206874600 1.175641560 1.234003940 H13 H 0.179421720 1.139465820 1.379179350 H14 H 0.324396980 1.139687350 0.611135880 H15 H 0.635467290 0.609783630 1.067470860 H16 H 0.490054680 0.573879480 1.039980440 H17 H 0.586607690 0.850670340 1.058304450 H18 H -0.133350500 0.610994080 0.922115000 H19 H 0.011925210 0.574633690 0.949587980 H20 H -0.083619000 0.851725510 0.931617100 N1 N 0.315940220 1.096345980 0.655597170 N2 N 0.187777480 1.096149710 1.334668480 N3 N -0.088741480 0.654253910 0.930568620 N4 N 0.591011270 0.653183150 1.059095920 O1 O 0.166135760 1.011914610 1.448763380 O2 O 0.337351180 1.012175890 0.541401950 O3 O -0.202846290 0.738637270 0.909012740 O4 O 0.705420500 0.737204260 1.080740060 #END data_SH1_01827 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.5716 _cell_length_b 14.8019 _cell_length_c 14.6306 _cell_angle_alpha 90.0 _cell_angle_beta 70.4023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342847560 1.170154130 0.990938200 C2 C 0.375220700 1.150830170 1.026672020 C3 C 0.408066080 1.131422070 0.945549000 C4 C 0.440268110 1.112226600 0.961157760 C5 C 0.441234200 1.111472200 1.057867650 C6 C 0.408285540 1.130944200 1.139873570 C7 C 0.375061830 1.150765300 1.119545470 C8 C 0.360714280 1.159705460 0.880756410 C9 C 0.399184010 1.136862550 0.856199470 C10 C 0.420411590 1.124392620 0.761412390 C11 C 0.404370300 1.134068140 0.687042070 C12 C 0.365670380 1.157047730 0.711212000 C13 C 0.344499790 1.169463130 0.812146610 C14 C 0.310013180 1.106733190 1.034861130 C15 C 0.277352130 1.158224880 1.085149750 C16 C 0.244802700 1.114807440 1.129821270 C17 C 0.243291390 1.018522760 1.126464460 C18 C 0.276051900 0.966251710 1.075980420 C19 C 0.309658860 1.015213830 1.030105500 C20 C 0.325445060 1.263357560 1.021483050 C21 C 0.286801830 1.254131340 1.076961040 C22 C 0.265927550 1.329213540 1.111519180 C23 C 0.282510320 1.416563930 1.092504460 C24 C 0.321386950 1.426373980 1.036719540 C25 C 0.342168080 1.345175620 1.001931520 C26 C 0.337175460 1.511286260 1.018728000 C27 C 0.316942800 1.592851610 1.052750190 C28 C 0.262700200 1.494815390 1.125723140 C29 C 0.274287220 0.873027960 1.073160000 C30 C 0.241099890 0.823124830 1.118380880 C31 C 0.211095500 0.971095280 1.170373100 C32 C 0.409520320 1.130025560 1.233245500 C33 C 0.442320870 1.110449190 1.254899070 C34 C 0.473058910 1.092481750 1.077872700 C35 C 0.350408680 1.166264300 0.638625890 C36 C 0.371035570 1.154169520 0.537798550 C37 C 0.424556220 1.122221180 0.589961140 H1 H 0.465317790 1.097420190 0.901474170 H2 H 0.350221500 1.165453810 1.179802380 H3 H 0.449372210 1.107201170 0.741057040 H4 H 0.315594420 1.186620460 0.831540840 H5 H 0.219881200 1.151918810 1.168072770 H6 H 0.334368750 0.977358170 0.992126390 H7 H 0.236847030 1.324110630 1.153374370 H8 H 0.371197050 1.351183780 0.960190800 H9 H 0.185405480 1.004545600 1.209519130 H10 H 0.298509560 0.833487970 1.035775230 H11 H 0.366086800 1.519335870 0.977287740 H12 H 0.233618880 1.493828020 1.167823830 H13 H 0.264295320 1.633065590 1.131387450 H14 H 0.186770470 0.846316250 1.198426160 H15 H 0.423741970 1.122941160 0.450594450 H16 H 0.453540090 1.105011870 0.565414810 H17 H 0.321633350 1.183351580 0.655833070 H18 H 0.496604620 1.078257890 1.183551350 H19 H 0.498853280 1.077228270 1.021242040 H20 H 0.385154590 1.144426790 1.294790230 N1 N 0.210471860 0.880501110 1.166053030 N2 N 0.279014190 1.576108860 1.106763550 N3 N 0.473171380 1.092238280 1.169569430 N4 N 0.408750700 1.131755450 0.521520160 O1 O 0.327867050 1.670905010 1.041416660 O2 O 0.236286250 0.741451960 1.120667310 O3 O 0.446661380 1.107715510 1.333831690 O4 O 0.360584690 1.160509370 0.467926560 #END data_SH1_01828 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.9329 _cell_length_b 17.9329 _cell_length_c 17.9329 _cell_angle_alpha 100.2373 _cell_angle_beta 100.2373 _cell_angle_gamma 100.2373 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138347220 0.227599450 0.467220950 C2 C 0.175934590 0.313361770 0.475993480 C3 C 0.163127470 0.359401870 0.545404880 C4 C 0.191858850 0.437753940 0.564406280 C5 C 0.234479070 0.473704550 0.515356520 C6 C 0.247601590 0.427737620 0.445404450 C7 C 0.216131830 0.345422350 0.427980830 C8 C 0.102711110 0.229587000 0.539029570 C9 C 0.118294810 0.308103340 0.584006840 C10 C 0.091635330 0.323071920 0.650703800 C11 C 0.048421220 0.260794580 0.675569820 C12 C 0.032511920 0.181622310 0.630598400 C13 C 0.061871340 0.168931670 0.560776850 C14 C 0.078653150 0.193321460 0.390668640 C15 C 0.100060430 0.127348260 0.347517210 C16 C 0.054604540 0.087959140 0.277226490 C17 C -0.013973990 0.112355370 0.246816240 C18 C -0.035888190 0.178700440 0.289923110 C19 C 0.013963680 0.218222640 0.363682980 C20 C 0.196108580 0.174137720 0.463188100 C21 C 0.171984030 0.115602990 0.391921980 C22 C 0.215396330 0.061701840 0.376493740 C23 C 0.284541850 0.063617330 0.431096170 C24 C 0.309183480 0.122357900 0.502945990 C25 C 0.261410810 0.177808900 0.516454020 C26 C 0.376253210 0.123700180 0.555429740 C27 C 0.424538170 0.069017100 0.542997070 C28 C 0.330682830 0.010524230 0.418459500 C29 C -0.102427150 0.201842020 0.259948160 C30 C -0.152747570 0.163248010 0.186658010 C31 C -0.062104570 0.074634080 0.176008470 C32 C 0.288949580 0.463134320 0.398298020 C33 C 0.320702710 0.544955760 0.414681320 C34 C 0.264852870 0.552740590 0.531770730 C35 C -0.009390780 0.121730280 0.655202000 C36 C -0.039076290 0.133228280 0.724510670 C37 C 0.020055270 0.272604490 0.742574060 H1 H 0.183039150 0.473629780 0.616216330 H2 H 0.225348320 0.310218320 0.376053520 H3 H 0.102557340 0.381527440 0.685527240 H4 H 0.050567930 0.110266620 0.526494390 H5 H 0.069405160 0.038227140 0.243670500 H6 H -0.001454470 0.267830070 0.396644530 H7 H 0.198539100 0.017140190 0.323393220 H8 H 0.278877430 0.222032850 0.569730070 H9 H -0.050239400 0.024702480 0.140038100 H10 H -0.119261860 0.251141810 0.291566930 H11 H 0.395110940 0.167174510 0.609078460 H12 H 0.316730190 -0.035181100 0.366538960 H13 H 0.428893960 -0.025410150 0.461097560 H14 H -0.161182450 0.070879810 0.096895590 H15 H -0.040985520 0.222112130 0.813736790 H16 H 0.029166690 0.329653010 0.779574060 H17 H -0.021552200 0.062595070 0.622157400 H18 H 0.326752630 0.642944830 0.497058920 H19 H 0.257866880 0.591367650 0.582632880 H20 H 0.299046860 0.429455080 0.346104620 N1 N -0.126268020 0.098849210 0.148815250 N2 N 0.395441440 0.013704820 0.470833030 N3 N 0.304711480 0.585010430 0.484586580 N4 N -0.020418560 0.212927920 0.764584290 O1 O 0.484555170 0.064577260 0.584867900 O2 O -0.212522610 0.178362980 0.154584650 O3 O 0.357908010 0.582340480 0.377630320 O4 O -0.076526470 0.085177560 0.751753260 #END data_SH1_01829 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 70.1825 _cell_length_b 26.5496 _cell_length_c 10.1241 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.679463980 0.442990600 0.434188210 C2 C 0.688291510 0.394548970 0.489569920 C3 C 0.708827450 0.396858690 0.481575870 C4 C 0.719575320 0.357410980 0.525754610 C5 C 0.710403900 0.314031020 0.579685700 C6 C 0.689741320 0.311439900 0.588053000 C7 C 0.679068800 0.353993700 0.540174520 C8 C 0.697151270 0.473203920 0.393717620 C9 C 0.714252660 0.445023030 0.422890540 C10 C 0.731703470 0.465086000 0.394564560 C11 C 0.732919160 0.513931900 0.336143850 C12 C 0.715768150 0.542515230 0.306503290 C13 C 0.697732980 0.519696650 0.338241200 C14 C 0.665634700 0.433552780 0.319532820 C15 C 0.647035010 0.453657970 0.350548230 C16 C 0.632502480 0.449305230 0.261522490 C17 C 0.635812900 0.424838880 0.138034920 C18 C 0.654496190 0.404515010 0.106133350 C19 C 0.669325140 0.410068980 0.203291040 C20 C 0.666777210 0.470648330 0.533961030 C21 C 0.647734380 0.476371270 0.481852120 C22 C 0.634065310 0.500081160 0.555063350 C23 C 0.638712890 0.519094990 0.682999850 C24 C 0.657848630 0.513474410 0.736090890 C25 C 0.671730680 0.488215260 0.655031630 C26 C 0.662198660 0.532021660 0.860116430 C27 C 0.648576140 0.557256840 0.942218480 C28 C 0.625442970 0.543388700 0.761348160 C29 C 0.657550510 0.380892770 -0.013747780 C30 C 0.642971520 0.375005000 -0.111653290 C31 C 0.621629590 0.419388390 0.044291260 C32 C 0.681002060 0.269248430 0.640444010 C33 C 0.691382530 0.226540610 0.688572760 C34 C 0.720574540 0.273034590 0.625835640 C35 C 0.717105020 0.589791910 0.249931120 C36 C 0.734922230 0.613113170 0.217646540 C37 C 0.750198820 0.536054890 0.305409380 H1 H 0.735021620 0.358214190 0.520851560 H2 H 0.663645560 0.352729340 0.545632300 H3 H 0.744761920 0.444690660 0.415507010 H4 H 0.684790540 0.540456570 0.316830830 H5 H 0.618401870 0.464083220 0.282432780 H6 H 0.683349960 0.395140030 0.181221700 H7 H 0.619657060 0.504861620 0.518179120 H8 H 0.686075950 0.483684050 0.693001230 H9 H 0.607298130 0.433388770 0.059757680 H10 H 0.671402840 0.365639130 -0.038468090 H11 H 0.676397250 0.528035160 0.900554400 H12 H 0.610859620 0.549225480 0.729677780 H13 H 0.620399500 0.578634240 0.938062310 H14 H 0.614673530 0.392374860 -0.139148350 H15 H 0.763636970 0.597977140 0.228301560 H16 H 0.763680010 0.517470180 0.324072250 H17 H 0.704427800 0.611379990 0.227473320 H18 H 0.719134800 0.202856920 0.709647540 H19 H 0.736003760 0.271745800 0.623427960 H20 H 0.665632980 0.266938220 0.647128110 N1 N 0.625146290 0.396202700 -0.071065340 N2 N 0.630210030 0.560893490 0.881342780 N3 N 0.711572160 0.232715070 0.676073670 N4 N 0.750919210 0.582065250 0.250503080 O1 O 0.650769700 0.575056700 1.052472660 O2 O 0.644002080 0.354985080 -0.220087370 O3 O 0.685252510 0.187537340 0.736517490 O4 O 0.737827370 0.654326630 0.167873120 #END data_SH1_01830 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.9925 _cell_length_b 13.5512 _cell_length_c 19.8469 _cell_angle_alpha 90.0 _cell_angle_beta 124.1593 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388273500 0.798192440 0.244353600 C2 C 0.369956280 0.733769780 0.299733990 C3 C 0.478030520 0.719473610 0.377576310 C4 C 0.481325220 0.664057780 0.436341000 C5 C 0.377579000 0.620508640 0.420347260 C6 C 0.268486050 0.634580460 0.342144770 C7 C 0.269641470 0.693601460 0.282296010 C8 C 0.518339340 0.819150450 0.298882500 C9 C 0.568889150 0.771760320 0.377057100 C10 C 0.684442850 0.780951050 0.435180230 C11 C 0.754661440 0.837529960 0.418192590 C12 C 0.704385640 0.885435070 0.339648620 C13 C 0.582237710 0.873473780 0.280499260 C14 C 0.350551950 0.747812530 0.163815920 C15 C 0.264152540 0.806594820 0.095729460 C16 C 0.218449600 0.775136440 0.017930710 C17 C 0.256544070 0.684082770 0.004424530 C18 C 0.343479100 0.624532590 0.072654200 C19 C 0.388892700 0.660937800 0.153412680 C20 C 0.314222660 0.892035250 0.214985440 C21 C 0.241903590 0.894905740 0.127062190 C22 C 0.168705350 0.972560860 0.087975260 C23 C 0.164176260 1.050589260 0.134459770 C24 C 0.236709270 1.048204310 0.222969920 C25 C 0.312346490 0.964769870 0.261207660 C26 C 0.231639570 1.124149350 0.267409050 C27 C 0.156919500 1.207763920 0.230442530 C28 C 0.091703930 1.130927090 0.098096310 C29 C 0.379775520 0.536467450 0.058900480 C30 C 0.335582380 0.499037890 -0.021014080 C31 C 0.213270510 0.648715200 -0.072995940 C32 C 0.168513380 0.592068120 0.327280030 C33 C 0.165664860 0.533104610 0.386073620 C34 C 0.375898310 0.563738060 0.477577170 C35 C 0.773163510 0.940068480 0.323825120 C36 C 0.894856710 0.952801330 0.381913540 C37 C 0.872039320 0.849290580 0.474744740 H1 H 0.561390890 0.652203000 0.495304580 H2 H 0.189085280 0.704898180 0.223628360 H3 H 0.724513080 0.746089770 0.494376200 H4 H 0.543240180 0.908666970 0.221586050 H5 H 0.153447820 0.817916650 -0.034251200 H6 H 0.453785180 0.617510260 0.205038720 H7 H 0.113497570 0.976470000 0.022002750 H8 H 0.367079730 0.961742000 0.327161420 H9 H 0.148323200 0.688251070 -0.127289830 H10 H 0.444440970 0.491592600 0.109255480 H11 H 0.285256450 1.123091750 0.333310100 H12 H 0.034730980 1.138744750 0.032552610 H13 H 0.035859490 1.261834640 0.116193450 H14 H 0.218518480 0.537458270 -0.140825420 H15 H 1.021915740 0.911153140 0.498896720 H16 H 0.916650470 0.816206710 0.534757120 H17 H 0.736605900 0.976020400 0.265564710 H18 H 0.276599220 0.482178830 0.503151420 H19 H 0.453134860 0.549431910 0.537403250 H20 H 0.086865270 0.602085390 0.269283000 N1 N 0.250693840 0.562804400 -0.083906620 N2 N 0.089212750 1.203273650 0.143337650 N3 N 0.277029890 0.523653360 0.460873540 N4 N 0.936003880 0.902942760 0.457115610 O1 O 0.145174060 1.278654100 0.263215670 O2 O 0.360910470 0.422859450 -0.040420370 O3 O 0.083211890 0.492193720 0.379819030 O4 O 0.963717360 0.998981440 0.374797680 #END data_SH1_01831 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.1202 _cell_length_b 14.8176 _cell_length_c 28.1807 _cell_angle_alpha 90.0 _cell_angle_beta 125.0316 _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 0.361567510 0.509813000 0.380704720 C2 C 0.400755300 0.439067930 0.387584390 C3 C 0.451746350 0.479563260 0.412888090 C4 C 0.492634590 0.428262450 0.422839830 C5 C 0.484651990 0.334671180 0.408105730 C6 C 0.433440570 0.293447290 0.382626510 C7 C 0.391659330 0.350414310 0.373023390 C8 C 0.395625330 0.595022040 0.404779190 C9 C 0.448606120 0.575057700 0.423420660 C10 C 0.485614200 0.641744700 0.446387630 C11 C 0.471618250 0.730997840 0.451826860 C12 C 0.418371520 0.751592540 0.433156710 C13 C 0.380850090 0.678962980 0.409246650 C14 C 0.313433100 0.520388230 0.317997060 C15 C 0.265913320 0.503166850 0.314335930 C16 C 0.218256910 0.508931250 0.262139730 C17 C 0.215747830 0.532025290 0.211408550 C18 C 0.263410960 0.549455970 0.214762820 C19 C 0.312627770 0.542493890 0.270771810 C20 C 0.336458460 0.484749310 0.412462350 C21 C 0.280012550 0.481340620 0.372179940 C22 C 0.249775490 0.460133700 0.391453220 C23 C 0.274261140 0.441415490 0.451474750 C24 C 0.331049860 0.444719040 0.492271450 C25 C 0.361132900 0.467405320 0.469780220 C26 C 0.354367110 0.426463280 0.550310890 C27 C 0.325085190 0.403760590 0.573493590 C28 C 0.245585730 0.419577050 0.473348050 C29 C 0.260542270 0.571778700 0.165368200 C30 C 0.211934320 0.579021910 0.109261770 C31 C 0.168596830 0.538830900 0.157485750 C32 C 0.426130920 0.202747170 0.368511700 C33 C 0.467228340 0.144991200 0.377742510 C34 C 0.524622840 0.279593800 0.417219660 C35 C 0.405230930 0.838257050 0.438621560 C36 C 0.442026480 0.911398640 0.462304240 C37 C 0.507474850 0.801055630 0.474750660 H1 H 0.531314040 0.457056380 0.441796130 H2 H 0.353200640 0.320834110 0.354062150 H3 H 0.525677770 0.628502110 0.460713890 H4 H 0.340951180 0.693063010 0.395090180 H5 H 0.181990360 0.496313430 0.258228990 H6 H 0.348582210 0.555252860 0.274105130 H7 H 0.207303560 0.457123110 0.362082150 H8 H 0.403533580 0.470201070 0.499569650 H9 H 0.131197590 0.526995410 0.150993130 H10 H 0.295781100 0.584888930 0.167392180 H11 H 0.396601280 0.428735730 0.581036320 H12 H 0.203124870 0.415562880 0.446084110 H13 H 0.248348050 0.386322870 0.545659650 H14 H 0.132692820 0.565507440 0.071164810 H15 H 0.519738880 0.935279690 0.496193950 H16 H 0.547969980 0.791797520 0.489734350 H17 H 0.365712470 0.854301440 0.424858460 H18 H 0.545499490 0.151923500 0.409765190 H19 H 0.563990290 0.304626230 0.435986590 H20 H 0.388173590 0.171399600 0.349530640 N1 N 0.167401990 0.560680950 0.110488070 N2 N 0.269658560 0.402272320 0.530016200 N3 N 0.515996450 0.191762800 0.402936830 N4 N 0.493221900 0.884369360 0.479359710 O1 O 0.341279040 0.386452610 0.623542300 O2 O 0.204648500 0.598081230 0.062977650 O3 O 0.465387960 0.064592740 0.367081510 O4 O 0.434957730 0.990035030 0.469191770 #END data_SH1_01832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.0167 _cell_length_b 85.8399 _cell_length_c 8.8907 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.099392500 0.448993320 0.394269080 C2 C 0.041005610 0.448342080 0.446502820 C3 C 0.019542180 0.432879090 0.424748970 C4 C -0.032122220 0.429717320 0.464000230 C5 C -0.064649740 0.441759530 0.526443220 C6 C -0.043319750 0.457350230 0.548670970 C7 C 0.011345900 0.460079460 0.505498150 C8 C 0.108974140 0.432252200 0.340367140 C9 C 0.061162520 0.423026450 0.359767960 C10 C 0.060923440 0.407691190 0.318736670 C11 C 0.108092010 0.400868090 0.256776200 C12 C 0.156361320 0.410081730 0.236917960 C13 C 0.154536550 0.426183340 0.281901120 C14 C 0.109407470 0.461246530 0.271925950 C15 C 0.149603010 0.472216540 0.320906940 C16 C 0.164661040 0.484157760 0.228609590 C17 C 0.140486600 0.485714370 0.083897030 C18 C 0.100006450 0.474716750 0.033835440 C19 C 0.085546850 0.462344850 0.135296030 C20 C 0.138175370 0.454134290 0.518312660 C21 C 0.167217250 0.467861840 0.471780370 C22 C 0.204038480 0.474423150 0.565900090 C23 C 0.213583210 0.467644280 0.710083950 C24 C 0.184505980 0.453827920 0.757682530 C25 C 0.146150850 0.447362910 0.654364820 C26 C 0.194050330 0.447356670 0.897568510 C27 C 0.232052960 0.453625340 1.001903330 C28 C 0.250367300 0.473799110 0.809840690 C29 C 0.076848350 0.476329270 -0.106537000 C30 C 0.090715170 0.488564220 -0.209037990 C31 C 0.154204810 0.497571050 -0.014086280 C32 C -0.075165020 0.468928880 0.609218410 C33 C -0.129645730 0.466434310 0.652842970 C34 C -0.117185870 0.439212500 0.568132960 C35 C 0.201828840 0.403359280 0.176815100 C36 C 0.204405780 0.387357880 0.131401230 C37 C 0.110099590 0.385409520 0.213334570 H1 H -0.049194960 0.418200020 0.448799680 H2 H 0.027933080 0.471635590 0.521265550 H3 H 0.025531950 0.400510230 0.332154750 H4 H 0.190156510 0.433234330 0.267917110 H5 H 0.194755160 0.492552050 0.262741690 H6 H 0.055425980 0.454034190 0.099881110 H7 H 0.226379220 0.484734070 0.533623840 H8 H 0.124094970 0.437058980 0.687937900 H9 H 0.183961610 0.506274260 0.013934680 H10 H 0.046685080 0.468206540 -0.144884420 H11 H 0.172624940 0.437074080 0.934090670 H12 H 0.273792300 0.484067490 0.783699080 H13 H 0.285542800 0.471768240 1.017145360 H14 H 0.141099260 0.507475120 -0.220612060 H15 H 0.156130740 0.367964070 0.123841710 H16 H 0.076020060 0.377696540 0.224088810 H17 H 0.237965340 0.410113710 0.161562040 H18 H -0.185307600 0.448788780 0.656820950 H19 H -0.136319360 0.427961520 0.555556440 H20 H -0.059680420 0.480571850 0.626234160 N1 N 0.130810270 0.498753520 -0.149571700 N2 N 0.258528130 0.467181270 0.944783100 N3 N -0.146865280 0.450758600 0.626598250 N4 N 0.155021060 0.379296430 0.155377870 O1 O 0.243748750 0.448942990 1.127446550 O2 O 0.073081230 0.491132110 -0.334776510 O3 O -0.161339710 0.475697110 0.707035660 O4 O 0.242029540 0.380211430 0.077393570 #END data_SH1_01833 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 38.3643 _cell_length_b 11.797 _cell_length_c 8.597 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.861249890 0.541598790 0.794800120 C2 C 0.833865080 0.518786700 0.668655250 C3 C 0.800269610 0.561545500 0.716884970 C4 C 0.772041320 0.550039950 0.621340620 C5 C 0.775956490 0.495641480 0.474000980 C6 C 0.809689350 0.452399800 0.424674700 C7 C 0.838605680 0.466651950 0.529585990 C8 C 0.839704490 0.601942170 0.920200640 C9 C 0.803845660 0.612471110 0.870909940 C10 C 0.780036530 0.663890300 0.965669610 C11 C 0.790801510 0.707013660 1.113239840 C12 C 0.826848330 0.696720580 1.163627620 C13 C 0.850908780 0.641834270 1.059517690 C14 C 0.879204570 0.433656280 0.853673600 C15 C 0.916454680 0.441570330 0.831435640 C16 C 0.937546110 0.354132680 0.876065340 C17 C 0.922572010 0.255222450 0.944620370 C18 C 0.885102780 0.246661500 0.967374670 C19 C 0.864026210 0.341094050 0.918364750 C20 C 0.892225660 0.612010710 0.736627390 C21 C 0.924427910 0.550781210 0.759758910 C22 C 0.955371620 0.598278990 0.715821790 C23 C 0.955664800 0.708466540 0.647102110 C24 C 0.923357310 0.770598490 0.623461830 C25 C 0.891459310 0.716828610 0.671771260 C26 C 0.923932470 0.877258240 0.556784550 C27 C 0.955413750 0.932130180 0.507968380 C28 C 0.986216070 0.760572240 0.600441460 C29 C 0.870867690 0.150494510 1.033890790 C30 C 0.891418820 0.055674520 1.083371290 C31 C 0.942674930 0.164236140 0.991955190 C32 C 0.813195620 0.399842320 0.281750660 C33 C 0.784725180 0.384876840 0.175800150 C34 C 0.748283650 0.481687030 0.372709230 C35 C 0.837000890 0.738784230 1.306768510 C36 C 0.813434920 0.793653640 1.411936720 C37 C 0.767816770 0.759808430 1.213776410 H1 H 0.746527570 0.581422110 0.654843230 H2 H 0.863960540 0.434938040 0.494749090 H3 H 0.752949250 0.672867710 0.931366740 H4 H 0.877898250 0.633388830 1.095141490 H5 H 0.965600800 0.357976530 0.860625860 H6 H 0.836030880 0.336212090 0.934407330 H7 H 0.979916460 0.554053030 0.731931630 H8 H 0.867112090 0.761903030 0.655063830 H9 H 0.970781080 0.163367990 0.979440960 H10 H 0.843012550 0.143270970 1.051353940 H11 H 0.900034110 0.924221660 0.538669490 H12 H 1.011458470 0.720482100 0.613638290 H13 H 1.008219480 0.901813280 0.502237320 H14 H 0.942810860 0.005996550 1.090442730 H15 H 0.761650330 0.838127770 1.424824680 H16 H 0.740499200 0.771125460 1.185720040 H17 H 0.863765590 0.731559460 1.345382140 H18 H 0.732305520 0.420316720 0.161349680 H19 H 0.722250620 0.511293100 0.399960130 H20 H 0.838186390 0.367362240 0.243919200 N1 N 0.927888040 0.072247310 1.056121900 N2 N 0.985719780 0.864296070 0.536087200 N3 N 0.752718440 0.430170080 0.234810650 N4 N 0.778664470 0.799592060 1.351911600 O1 O 0.959078340 1.025348300 0.448216660 O2 O 0.881803590 -0.032981320 1.143019500 O3 O 0.784721150 0.340171860 0.047592580 O4 O 0.819387870 0.833775100 1.540235110 #END data_SH1_01834 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2569 _cell_length_b 26.5076 _cell_length_c 12.5969 _cell_angle_alpha 90.0 _cell_angle_beta 78.0168 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775364760 0.940091980 0.730412740 C2 C 0.695974410 0.898053920 0.782350190 C3 C 0.676821130 0.901231770 0.899261720 C4 C 0.608283930 0.867197050 0.961833330 C5 C 0.555901370 0.828593230 0.911061640 C6 C 0.574783350 0.825161770 0.793438040 C7 C 0.647696830 0.861929130 0.731189850 C8 C 0.799497880 0.967609660 0.830146510 C9 C 0.740205920 0.943825010 0.928529290 C10 C 0.749981480 0.962417890 1.027261170 C11 C 0.818954710 1.005373870 1.032524590 C12 C 0.878881480 1.029508990 0.933845430 C13 C 0.865791880 1.008462570 0.831878640 C14 C 0.880747750 0.920256660 0.654165160 C15 C 0.889782530 0.941045950 0.546662610 C16 C 0.977982310 0.928258520 0.465696620 C17 C 1.060891610 0.894328180 0.487984960 C18 C 1.052353130 0.873257930 0.595990410 C19 C 0.957826350 0.887918950 0.678439300 C20 C 0.725213660 0.974441760 0.654982010 C21 C 0.794541490 0.974223970 0.547161560 C22 C 0.765063090 1.002429180 0.466808270 C23 C 0.665599280 1.032017250 0.490041220 C24 C 0.595412360 1.032424000 0.598368190 C25 C 0.630159320 1.002068130 0.680152290 C26 C 0.499246790 1.061207600 0.619999540 C27 C 0.463314320 1.091646910 0.539676180 C28 C 0.631763760 1.061251430 0.411840480 C29 C 1.133111090 0.840432810 0.616713270 C30 C 1.227751190 0.825402690 0.535718280 C31 C 1.151890470 0.880102390 0.409147410 C32 C 0.523650980 0.787624360 0.745088280 C33 C 0.450841560 0.750704770 0.805678060 C34 C 0.485781940 0.793164860 0.970397810 C35 C 0.945453360 1.071094980 0.939852280 C36 C 0.959508490 1.092570190 1.040560430 C37 C 0.831883780 1.025765810 1.130211380 H1 H 0.592534410 0.868767020 1.049801190 H2 H 0.662747760 0.859956550 0.643368790 H3 H 0.706321360 0.945242690 1.102347050 H4 H 0.909853410 1.025964020 0.757441300 H5 H 0.986694930 0.943349080 0.384267670 H6 H 0.950068920 0.872578530 0.759464820 H7 H 0.815696570 1.002916090 0.385160830 H8 H 0.578857740 1.001910250 0.761409120 H9 H 1.164893710 0.893962100 0.326539730 H10 H 1.127547240 0.824541120 0.696820050 H11 H 0.446419520 1.061776090 0.700349540 H12 H 0.678953890 1.063190980 0.329049590 H13 H 0.513629290 1.110011170 0.378189700 H14 H 1.295005500 0.837898870 0.374158410 H15 H 0.906306320 1.080886830 1.204659390 H16 H 0.790381100 1.010202590 1.207644170 H17 H 0.990412100 1.089338890 0.866897690 H18 H 0.386386150 0.731462870 0.964584710 H19 H 0.467038290 0.792897220 1.058339600 H20 H 0.537140600 0.784736190 0.657611340 N1 N 1.228629240 0.848116220 0.432401150 N2 N 0.537784800 1.088713090 0.435971420 N3 N 0.437626450 0.757256890 0.920485150 N4 N 0.897306320 1.066205610 1.132749300 O1 O 0.380637430 1.118387150 0.549308170 O2 O 1.303701670 0.796893940 0.544529090 O3 O 0.401431450 0.716113890 0.772083930 O4 O 1.015648110 1.128919200 1.055708060 #END data_SH1_01835 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 46.1408 _cell_length_b 13.6312 _cell_length_c 41.0066 _cell_angle_alpha 90.0 _cell_angle_beta 162.8112 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351075980 0.898949760 0.725708360 C2 C 0.268499550 0.937138010 0.658937520 C3 C 0.178874730 0.883735770 0.556418590 C4 C 0.095738490 0.906076140 0.484088800 C5 C 0.098027480 0.982311740 0.510418400 C6 C 0.187967410 1.036372140 0.613448760 C7 C 0.273535890 1.010000460 0.686829320 C8 C 0.299033310 0.818047160 0.650370740 C9 C 0.197572930 0.810808070 0.551175900 C10 C 0.137541580 0.743040240 0.472371700 C11 C 0.175640560 0.679630430 0.488674120 C12 C 0.277681020 0.686494260 0.588303640 C13 C 0.337864690 0.759112930 0.668784950 C14 C 0.396312050 0.978717810 0.752667470 C15 C 0.500405260 0.986423690 0.870627880 C16 C 0.555282610 1.053343770 0.912830340 C17 C 0.509209370 1.115391330 0.839800710 C18 C 0.404477740 1.108046200 0.720983940 C19 C 0.349950180 1.036374820 0.680701830 C20 C 0.440458200 0.861904720 0.840865510 C21 C 0.527437080 0.914897480 0.924635040 C22 C 0.615716010 0.893445040 1.033570000 C23 C 0.621401520 0.818555770 1.063955070 C24 C 0.534169550 0.764910970 0.980098990 C25 C 0.442956530 0.790291480 0.866514610 C26 C 0.540483680 0.692526490 1.010420880 C27 C 0.630584320 0.666252530 1.123006430 C28 C 0.708789810 0.793837280 1.172908190 C29 C 0.360584360 1.168483950 0.650984450 C30 C 0.413630850 1.240237440 0.689531170 C31 C 0.561178160 1.184371330 0.877973920 C32 C 0.189384970 1.110078090 0.638139630 C33 C 0.104982640 1.137361100 0.566159140 C34 C 0.016087130 1.007993400 0.440283260 C35 C 0.313841520 0.624723890 0.603277970 C36 C 0.255078540 0.552021050 0.524125530 C37 C 0.118208910 0.609736180 0.411678870 H1 H 0.027493940 0.867064920 0.406548830 H2 H 0.341267350 1.049522220 0.764044820 H3 H 0.061068570 0.736122400 0.397144190 H4 H 0.414144410 0.765295470 0.743593440 H5 H 0.633585940 1.060589710 1.001106700 H6 H 0.271765780 1.029859550 0.592334870 H7 H 0.682120110 0.932173480 1.098073600 H8 H 0.377141150 0.751050330 0.802849000 H9 H 0.639417190 1.194838850 0.965147360 H10 H 0.282687880 1.163605620 0.562422580 H11 H 0.476001090 0.652162370 0.948660210 H12 H 0.777318860 0.829999180 1.240689680 H13 H 0.776309320 0.705457710 1.279126400 H14 H 0.554566480 1.292102720 0.836060890 H15 H 0.113392390 0.500071100 0.372336680 H16 H 0.041460960 0.599542910 0.335145560 H17 H 0.389675400 0.629227770 0.677130660 H18 H -0.040023030 1.098351450 0.415300540 H19 H -0.053945260 0.971611210 0.361869200 H20 H 0.255942490 1.150761240 0.714600470 N1 N 0.515932420 1.241772660 0.807376800 N2 N 0.711990120 0.723074880 1.199113080 N3 N 0.020348000 1.080029840 0.467163150 N4 N 0.155993410 0.551048950 0.429181590 O1 O 0.644908570 0.604103150 1.159341500 O2 O 0.382934380 1.297196550 0.635915350 O3 O 0.097593090 1.200697980 0.579157730 O4 O 0.278833670 0.493893910 0.528400920 #END data_SH1_01836 loop_ _symmetry_equiv_pos_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 18.9305 _cell_length_b 15.7088 _cell_length_c 13.345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000698900 0.602354870 0.711680890 C2 C -0.072234690 0.561184650 0.724162690 C3 C -0.109800630 0.600178460 0.806475040 C4 C -0.176159940 0.572938980 0.830726320 C5 C -0.208019650 0.505890660 0.774360600 C6 C -0.170531000 0.466344650 0.691413670 C7 C -0.100756600 0.497360620 0.668891620 C8 C 0.000766360 0.669014260 0.795652270 C9 C -0.065101720 0.666209940 0.850246380 C10 C -0.076233380 0.720557860 0.928576330 C11 C -0.022507420 0.779949890 0.956010000 C12 C 0.043920650 0.783137820 0.901406760 C13 C 0.053036890 0.724524520 0.819496810 C14 C 0.061755530 0.538533430 0.719581370 C15 C 0.103899600 0.540212780 0.629338210 C16 C 0.161267120 0.488002150 0.620508560 C17 C 0.179226720 0.431966400 0.700813500 C18 C 0.137057290 0.429932290 0.791868310 C19 C 0.077152100 0.486183570 0.797439340 C20 C 0.012494880 0.640679080 0.607309030 C21 C 0.073734170 0.602757860 0.560588270 C22 C 0.093830010 0.627823470 0.466809930 C23 C 0.054023470 0.691530060 0.415464810 C24 C -0.007670690 0.729982200 0.462016940 C25 C -0.026626230 0.701368110 0.560907860 C26 C -0.045857600 0.791622080 0.411629340 C27 C -0.027812030 0.820903140 0.313194700 C28 C 0.071953540 0.719283850 0.320464940 C29 C 0.154914170 0.375428020 0.869198580 C30 C 0.214320720 0.318990630 0.865021400 C31 C 0.236704330 0.377787520 0.695928610 C32 C -0.201866530 0.401449370 0.637316380 C33 C -0.271243260 0.369735170 0.658615620 C34 C -0.275020900 0.475812140 0.795620600 C35 C 0.095602440 0.840907690 0.928586400 C36 C 0.087491950 0.899724030 1.009869210 C37 C -0.030937110 0.836409280 1.034617770 H1 H -0.205487880 0.601173530 0.892206410 H2 H -0.072007640 0.468628990 0.607282910 H3 H -0.125240230 0.719733550 0.970782780 H4 H 0.102236910 0.725980100 0.777920510 H5 H 0.193776430 0.488041110 0.553512250 H6 H 0.045088060 0.485536520 0.864768740 H7 H 0.139616430 0.600332920 0.430075250 H8 H -0.072475950 0.729338420 0.596801950 H9 H 0.270998400 0.375100390 0.630985730 H10 H 0.123881910 0.373421340 0.937290090 H11 H -0.091860540 0.820645430 0.445601890 H12 H 0.117071170 0.694128200 0.280201000 H13 H 0.047051580 0.799248920 0.204339980 H14 H 0.294561910 0.286267120 0.768393620 H15 H 0.013874570 0.932721100 1.116465770 H16 H -0.078686010 0.838450020 1.079344330 H17 H 0.145232340 0.843803710 0.888440120 H18 H -0.352795690 0.391015390 0.757442810 H19 H -0.306719170 0.501565330 0.856063050 H20 H -0.174423530 0.371586870 0.575439560 N1 N 0.252369670 0.325741670 0.772618570 N2 N 0.033540800 0.779308560 0.273917350 N3 N -0.303693190 0.412647140 0.741345820 N4 N 0.020496830 0.891606230 1.058771040 O1 O -0.057366770 0.874527410 0.261802680 O2 O 0.235010150 0.268462210 0.928138750 O3 O -0.304031290 0.313189620 0.616310590 O4 O 0.129142580 0.953156340 1.040451910 #END data_SH1_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 18.9352 _cell_length_b 22.9397 _cell_length_c 14.6471 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.102795230 0.320380370 0.516360510 C2 C 0.150007580 0.268972250 0.543870150 C3 C 0.148782170 0.261142110 0.641734490 C4 C 0.187405770 0.217536850 0.680982040 C5 C 0.228855330 0.179888090 0.624807230 C6 C 0.230344780 0.187504560 0.526259930 C7 C 0.188721680 0.234085560 0.488281960 C8 C 0.074484780 0.341067090 0.608961800 C9 C 0.102533440 0.305285610 0.681591900 C10 C 0.084011960 0.316221060 0.770084030 C11 C 0.036898960 0.363092010 0.790221060 C12 C 0.008459560 0.399289520 0.717474800 C13 C 0.029617450 0.385968910 0.625407710 C14 C 0.142378700 0.368023710 0.463656450 C15 C 0.109974770 0.377286580 0.375537500 C16 C 0.137032140 0.418039260 0.317225060 C17 C 0.197342880 0.451303050 0.343885680 C18 C 0.230232810 0.442221550 0.432470740 C19 C 0.199710670 0.398765380 0.491383970 C20 C 0.044313550 0.303443840 0.448943130 C21 C 0.049927590 0.337740610 0.366526470 C22 C 0.002793560 0.329630530 0.297076720 C23 C -0.051860800 0.287165810 0.306471550 C24 C -0.057840510 0.252486990 0.389222830 C25 C -0.006880660 0.262712490 0.460379870 C26 C -0.110965710 0.211470740 0.397616770 C27 C -0.162149790 0.200676910 0.327551210 C28 C -0.100967140 0.277133410 0.238371100 C29 C 0.288621950 0.474674160 0.457622840 C30 C 0.319738870 0.518101270 0.399923910 C31 C 0.226905730 0.493111860 0.287614430 C32 C 0.270671510 0.150804810 0.472482290 C33 C 0.312430890 0.104220320 0.509033680 C34 C 0.268950800 0.135068260 0.660869240 C35 C -0.037135080 0.444571180 0.737721610 C36 C -0.058788030 0.458488880 0.828905840 C37 C 0.016379990 0.376113890 0.878510030 H1 H 0.187386490 0.210740210 0.754316670 H2 H 0.189184550 0.240418120 0.414919170 H3 H 0.104344170 0.289989260 0.825874140 H4 H 0.008939890 0.412499860 0.570274490 H5 H 0.113673700 0.425830250 0.250662950 H6 H 0.223538020 0.391389840 0.557705790 H7 H 0.005865490 0.354827850 0.234481810 H8 H -0.010525090 0.237260270 0.522586370 H9 H 0.205833930 0.502745410 0.220501700 H10 H 0.313495980 0.468258910 0.523402400 H11 H -0.115884370 0.185429550 0.458920290 H12 H -0.100470350 0.300959040 0.174487940 H13 H -0.187561990 0.229831950 0.198814940 H14 H 0.304962680 0.554298920 0.272807810 H15 H -0.042761140 0.429699140 0.960340160 H16 H 0.034988530 0.351441020 0.936835970 H17 H -0.058600770 0.471774650 0.684086810 H18 H 0.336664300 0.067594380 0.633395510 H19 H 0.270950500 0.126246160 0.733506800 H20 H 0.272148020 0.156096040 0.399068250 N1 N 0.283653580 0.523766330 0.314464140 N2 N -0.151822220 0.236896050 0.249050980 N3 N 0.307455210 0.100314100 0.606396730 N4 N -0.028022360 0.420466700 0.895466310 O1 O -0.210997900 0.165872790 0.327344080 O2 O 0.370888170 0.549165240 0.414734750 O3 O 0.349803200 0.069333650 0.468541200 O4 O -0.098447080 0.497114410 0.854790520 #END data_SH1_01838 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6896 _cell_length_b 18.3639 _cell_length_c 19.4535 _cell_angle_alpha 90.0 _cell_angle_beta 87.6835 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262631370 0.545333040 0.782647820 C2 C 0.212233920 0.522802000 0.733819390 C3 C 0.195949270 0.447228360 0.744431050 C4 C 0.151739690 0.415860570 0.706073330 C5 C 0.121846730 0.458135310 0.655592860 C6 C 0.137994740 0.534229940 0.644628300 C7 C 0.184857470 0.564699310 0.686372980 C8 C 0.273384510 0.474558280 0.822269060 C9 C 0.233390760 0.417688300 0.798594820 C10 C 0.235441000 0.349823750 0.827161260 C11 C 0.277234430 0.335542430 0.880397290 C12 C 0.317626360 0.392512600 0.904486310 C13 C 0.313684830 0.463066390 0.872710070 C14 C 0.321081730 0.574475360 0.745104090 C15 C 0.334220570 0.647503450 0.767952610 C16 C 0.384520180 0.683874290 0.740949580 C17 C 0.423882610 0.649328230 0.690172680 C18 C 0.410950190 0.575835570 0.666930820 C19 C 0.357389670 0.539876500 0.696977940 C20 C 0.243811370 0.609506010 0.829392210 C21 C 0.286903990 0.668955110 0.819563350 C22 C 0.278740100 0.731833680 0.856327450 C23 C 0.227497090 0.738370900 0.904360110 C24 C 0.183937430 0.678764710 0.914526940 C25 C 0.194602500 0.613681410 0.874544180 C26 C 0.134459560 0.685665130 0.961169980 C27 C 0.123087790 0.749998950 1.001412160 C28 C 0.216995420 0.800742030 0.942915910 C29 C 0.449371270 0.542875870 0.617732950 C30 C 0.502870330 0.577792950 0.587241290 C31 C 0.475401970 0.683572620 0.661118540 C32 C 0.108766290 0.574681830 0.595599610 C33 C 0.062031970 0.545310270 0.553571850 C34 C 0.076800280 0.429187190 0.615331160 C35 C 0.357928940 0.378106380 0.956077550 C36 C 0.362507900 0.308247730 0.988309820 C37 C 0.281246240 0.267888810 0.911120740 H1 H 0.138671740 0.359204990 0.713045890 H2 H 0.197495030 0.621365610 0.678913500 H3 H 0.205887100 0.306172690 0.810297510 H4 H 0.343457230 0.506218950 0.890012680 H5 H 0.395399750 0.738762130 0.757236710 H6 H 0.347016030 0.485051400 0.680268160 H7 H 0.310446250 0.777278690 0.849897640 H8 H 0.162597150 0.568662850 0.881449240 H9 H 0.488506980 0.738302240 0.675387590 H10 H 0.440161710 0.488191270 0.600083280 H11 H 0.101768850 0.641628580 0.969126030 H12 H 0.247083720 0.847773530 0.938644360 H13 H 0.161060760 0.851287150 1.015743990 H14 H 0.549261940 0.675257830 0.592438780 H15 H 0.323622770 0.206270470 0.983309430 H16 H 0.252912150 0.222323900 0.896376670 H17 H 0.388189460 0.420123100 0.974380370 H18 H 0.016499730 0.448575160 0.538960040 H19 H 0.061910220 0.373015650 0.620037900 H20 H 0.120439220 0.631359950 0.587031280 N1 N 0.511624000 0.649764770 0.613447840 N2 N 0.168401640 0.805395800 0.987724550 N3 N 0.049446850 0.470225820 0.568221390 N4 N 0.320986160 0.255992620 0.961100960 O1 O 0.081271300 0.762193930 1.043823370 O2 O 0.539861940 0.554253500 0.543707140 O3 O 0.033269940 0.575579580 0.509020120 O4 O 0.396095450 0.289324000 1.033970080 #END data_SH1_01839 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.7261 _cell_length_b 11.9546 _cell_length_c 21.9625 _cell_angle_alpha 90.0 _cell_angle_beta 78.4009 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352664230 1.027597320 0.361797860 C2 C 0.310863840 1.078736120 0.341074400 C3 C 0.308986630 1.197845330 0.352459650 C4 C 0.274289150 1.260132070 0.337354930 C5 C 0.240008700 1.206882490 0.310336950 C6 C 0.241676330 1.087038930 0.298740200 C7 C 0.278936470 1.025194650 0.315484830 C8 C 0.374451850 1.130218800 0.386231680 C9 C 0.347925300 1.229371360 0.380107090 C10 C 0.361339840 1.330609420 0.399160220 C11 C 0.401621110 1.337721560 0.425072320 C12 C 0.428490470 1.238281540 0.431381520 C13 C 0.412897840 1.133649350 0.410617990 C14 C 0.340010840 0.934903700 0.410511250 C15 C 0.362980230 0.831889260 0.388255020 C16 C 0.356470070 0.738159180 0.424537360 C17 C 0.326915130 0.742702830 0.484401320 C18 C 0.303684810 0.846093400 0.507111310 C19 C 0.311685960 0.942473020 0.467096070 C20 C 0.385324660 0.966525240 0.309360660 C21 C 0.390726180 0.851250930 0.326316020 C22 C 0.418497180 0.781439660 0.286067350 C23 C 0.442060630 0.823044440 0.227328610 C24 C 0.436791140 0.938966450 0.209945550 C25 C 0.407146460 1.009082100 0.253999540 C26 C 0.459763570 0.978407000 0.152939540 C27 C 0.489402080 0.909900640 0.108497040 C28 C 0.470580470 0.756120880 0.184808230 C29 C 0.275136380 0.849590800 0.565162020 C30 C 0.266750600 0.754556360 0.605633420 C31 C 0.319091690 0.650424910 0.523060860 C32 C 0.208300730 1.036295980 0.272559830 C33 C 0.170966360 1.096445460 0.255594040 C34 C 0.204132480 1.265817560 0.294152140 C35 C 0.467448810 1.246095670 0.456534750 C36 C 0.483498290 1.349464010 0.477452640 C37 C 0.416775470 1.437969400 0.445108600 H1 H 0.272102520 1.349719810 0.345435150 H2 H 0.280737110 0.935741170 0.307171490 H3 H 0.342016100 1.406323010 0.395064320 H4 H 0.432502240 1.058608600 0.414962450 H5 H 0.373318740 0.659758300 0.408898230 H6 H 0.294648650 1.020303200 0.483253840 H7 H 0.423133120 0.694517720 0.297691260 H8 H 0.402806740 1.095770750 0.241835400 H9 H 0.334971550 0.570064520 0.509907510 H10 H 0.257685940 0.926123320 0.582505610 H11 H 0.456078240 1.064542390 0.139546360 H12 H 0.476491200 0.668804010 0.193890410 H13 H 0.513135970 0.747862600 0.099017070 H14 H 0.285578850 0.589097600 0.607162920 H15 H 0.465642700 1.515986090 0.483863820 H16 H 0.398874120 1.516135390 0.442168800 H17 H 0.487691300 1.172594850 0.461437330 H18 H 0.146200590 1.257375030 0.257096480 H19 H 0.200214330 1.355303890 0.301138910 H20 H 0.209223870 0.947154840 0.263733350 N1 N 0.291114310 0.657102090 0.579155430 N2 N 0.492316860 0.797481070 0.129881920 N3 N 0.172358200 1.213551380 0.268807970 N4 N 0.454797660 1.442206620 0.469298960 O1 O 0.511285450 0.935366850 0.057140810 O2 O 0.242430960 0.747787170 0.657437680 O3 O 0.139753480 1.060840980 0.232353930 O4 O 0.517138240 1.366365030 0.500248790 #END data_SH1_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 29.2494 _cell_length_b 18.7288 _cell_length_c 17.3193 _cell_angle_alpha 90.0 _cell_angle_beta 124.2239 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322008980 1.103200730 0.236608230 C2 C 0.356859680 1.035791040 0.282356140 C3 C 0.391503100 1.043958330 0.382650250 C4 C 0.426051890 0.989909980 0.437308570 C5 C 0.427683840 0.925518170 0.394774010 C6 C 0.392933230 0.916914840 0.293875730 C7 C 0.357257530 0.975431080 0.239420790 C8 C 0.340452440 1.150727820 0.321485050 C9 C 0.381453820 1.114335960 0.406610840 C10 C 0.403584160 1.147242260 0.490872740 C11 C 0.385967200 1.217602670 0.494213170 C12 C 0.344717700 1.254560770 0.408823240 C13 C 0.322691250 1.217569380 0.321850440 C14 C 0.331112780 1.137650820 0.165931430 C15 C 0.279430810 1.142221310 0.075289520 C16 C 0.278143550 1.171324060 0.001768610 C17 C 0.328055630 1.197110950 0.015089500 C18 C 0.380224960 1.192692070 0.106120910 C19 C 0.379362640 1.161565800 0.181292110 C20 C 0.259608170 1.088613660 0.176655170 C21 C 0.235646290 1.112191780 0.081855010 C22 C 0.180259480 1.104188920 0.016443010 C23 C 0.146336400 1.072462790 0.042326070 C24 C 0.170163050 1.048606850 0.137606100 C25 C 0.228722440 1.058254340 0.203877140 C26 C 0.136939470 1.017940020 0.161934130 C27 C 0.078595110 1.007891500 0.096963060 C28 C 0.090064240 1.063041680 -0.021002130 C29 C 0.428325230 1.217829130 0.118269410 C30 C 0.429999740 1.248963790 0.044308620 C31 C 0.329157960 1.227071970 -0.056828310 C32 C 0.394837590 0.854336420 0.253390730 C33 C 0.430071240 0.795533170 0.306425580 C34 C 0.461862190 0.869119060 0.446691760 C35 C 0.327941410 1.322693630 0.412840150 C36 C 0.349388310 1.360356360 0.498720290 C37 C 0.406969590 1.253424370 0.577528290 H1 H 0.452486730 0.994713680 0.512795440 H2 H 0.331046100 0.969966520 0.164071550 H3 H 0.434438250 1.121064210 0.555814130 H4 H 0.291891940 1.244299680 0.257456730 H5 H 0.239863310 1.175372920 -0.067009890 H6 H 0.417879460 1.157820320 0.249670680 H7 H 0.161251760 1.121455490 -0.055224370 H8 H 0.247211730 1.040789500 0.275260830 H9 H 0.292244610 1.232496670 -0.126870900 H10 H 0.467370820 1.214797510 0.185737290 H11 H 0.154258820 1.000002470 0.232656190 H12 H 0.068874290 1.079237180 -0.093405430 H13 H 0.017968880 1.026323510 -0.041568740 H14 H 0.377141090 1.272762470 -0.095376250 H15 H 0.405248420 1.345435920 0.639937080 H16 H 0.437828870 1.229950680 0.644439770 H17 H 0.297265940 1.350672490 0.349699400 H18 H 0.487714240 0.768120980 0.443391840 H19 H 0.489111680 0.870916710 0.522206780 H20 H 0.369143170 0.847385900 0.178361890 N1 N 0.376716250 1.250900080 -0.042300260 N2 N 0.059151320 1.033023470 0.005278710 N3 N 0.462553280 0.809161190 0.404820400 N4 N 0.389636190 1.319594170 0.578598300 O1 O 0.045375560 0.981667610 0.110368070 O2 O 0.469700500 1.272763860 0.046787420 O3 O 0.435205450 0.738139950 0.278529610 O4 O 0.337780180 1.420167210 0.510728650 #END data_SH1_01841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.4584 _cell_length_b 25.1659 _cell_length_c 13.3678 _cell_angle_alpha 39.8018 _cell_angle_beta 76.9128 _cell_angle_gamma 55.2395 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.802912170 0.370922850 0.843078960 C2 C 0.747020540 0.311942800 0.953642670 C3 C 0.778775820 0.245377780 0.956352900 C4 C 0.738195620 0.185572400 1.047730250 C5 C 0.664425330 0.189303440 1.140204350 C6 C 0.632101880 0.256111000 1.138076270 C7 C 0.677164760 0.317565160 1.039872990 C8 C 0.869964200 0.330931430 0.782948350 C9 C 0.854065820 0.256999390 0.851840570 C10 C 0.906514640 0.211551110 0.814091660 C11 C 0.976920300 0.237526760 0.706468030 C12 C 0.993315120 0.311871230 0.636664420 C13 C 0.936169580 0.357571520 0.680268790 C14 C 0.697056810 0.493593080 0.695738610 C15 C 0.727977660 0.535453080 0.707354020 C16 C 0.646160820 0.643449200 0.588156890 C17 C 0.530291430 0.714417130 0.452479110 C18 C 0.498541140 0.672864840 0.439962890 C19 C 0.587923550 0.558468180 0.568749150 C20 C 0.897603880 0.347211400 0.940027300 C21 C 0.850777080 0.445818200 0.856944050 C22 C 0.920684970 0.443065490 0.922578590 C23 C 1.039927400 0.342406950 1.073346670 C24 C 1.087666550 0.242834960 1.157658710 C25 C 1.010410510 0.250088150 1.083399180 C26 C 1.203264090 0.145776910 1.303626690 C27 C 1.281459370 0.136959480 1.379398740 C28 C 1.114575200 0.334900350 1.145312800 C29 C 0.386080980 0.742295040 0.308042940 C30 C 0.295962930 0.856349880 0.178729250 C31 C 0.444049970 0.824374610 0.328371350 C32 C 0.560594570 0.259151310 1.228065240 C33 C 0.514905310 0.198574210 1.326488580 C34 C 0.620854510 0.130469750 1.234765310 C35 C 1.061688490 0.336473900 0.532575260 C36 C 1.119236230 0.291806630 0.487770080 C37 C 1.032028820 0.193911230 0.664093620 H1 H 0.760765720 0.134932190 1.051833820 H2 H 0.653984730 0.367838160 1.036813760 H3 H 0.895956620 0.155785540 0.864214760 H4 H 0.947398980 0.413179890 0.629377370 H5 H 0.667160710 0.676914300 0.594016940 H6 H 0.565836040 0.526028920 0.561484330 H7 H 0.887633790 0.515983490 0.862595510 H8 H 1.044499370 0.176659100 1.144526530 H9 H 0.459990660 0.862233290 0.327770250 H10 H 0.361550130 0.712195980 0.297551000 H11 H 1.239661470 0.071200820 1.367369740 H12 H 1.086410550 0.404941310 1.091016760 H13 H 1.280404200 0.234372720 1.339089490 H14 H 0.273146840 0.969680810 0.111811690 H15 H 1.137792070 0.187461340 0.532179130 H16 H 1.024594910 0.137869500 0.710349040 H17 H 1.074454320 0.391709280 0.479959300 H18 H 0.520102810 0.092162150 1.389451760 H19 H 0.640459060 0.078599760 1.243494370 H20 H 0.536016060 0.308605310 1.227335780 N1 N 0.335772770 0.889244220 0.202161320 N2 N 1.226356590 0.239121190 1.287243280 N3 N 0.551619290 0.135526590 1.320520300 N4 N 1.097766070 0.219775790 0.562574150 O1 O 1.384386900 0.056300060 1.507045410 O2 O 0.194389040 0.924970760 0.057226390 O3 O 0.451512610 0.194926490 1.410432990 O4 O 1.181248720 0.307502490 0.397677590 #END data_SH1_01842 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.2848 _cell_length_b 12.4464 _cell_length_c 22.3288 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.559938340 0.562936470 0.138908250 C2 C 0.567973170 0.682564310 0.154676140 C3 C 0.479705730 0.739507350 0.134143140 C4 C 0.471324230 0.847562980 0.143618890 C5 C 0.550135730 0.903639860 0.173846440 C6 C 0.639195030 0.846860600 0.194641670 C7 C 0.644369170 0.733053790 0.183556090 C8 C 0.457665480 0.557655180 0.107179980 C9 C 0.412157520 0.663020410 0.105063210 C10 C 0.320315710 0.676570370 0.078611180 C11 C 0.269786530 0.586187990 0.053165640 C12 C 0.315128520 0.479899580 0.055128390 C13 C 0.411986340 0.469904650 0.083495930 C14 C 0.647330300 0.522541910 0.100083610 C15 C 0.698634590 0.434920780 0.129575510 C16 C 0.779227380 0.386827660 0.102654850 C17 C 0.812278600 0.423624160 0.045365320 C18 C 0.761006370 0.511766380 0.015411560 C19 C 0.676517870 0.559715780 0.045667470 C20 C 0.566794510 0.488999390 0.193706560 C21 C 0.649322150 0.414383930 0.186905140 C22 C 0.668989900 0.340916510 0.230820580 C23 C 0.607638110 0.338403310 0.283308710 C24 C 0.524445960 0.413249560 0.290464470 C25 C 0.506861530 0.489053300 0.242906070 C26 C 0.465499720 0.410140550 0.341480060 C27 C 0.481845960 0.335302500 0.389277770 C28 C 0.624143530 0.265794890 0.329150800 C29 C 0.793622300 0.546777380 -0.040069230 C30 C 0.877545260 0.500073860 -0.070867630 C31 C 0.893373400 0.377898260 0.016066830 C32 C 0.715091200 0.901939780 0.223863160 C33 C 0.711286270 1.015169000 0.235297720 C34 C 0.545618360 1.012948310 0.184629290 C35 C 0.265548750 0.392901460 0.030354610 C36 C 0.169138070 0.401276760 0.001940840 C37 C 0.176746690 0.595261060 0.025849780 H1 H 0.405802110 0.892190850 0.128638810 H2 H 0.710221650 0.689384030 0.198749070 H3 H 0.284521050 0.754864470 0.076437200 H4 H 0.446956130 0.391254970 0.085377070 H5 H 0.819055820 0.320874460 0.123864670 H6 H 0.637364080 0.625552300 0.024010660 H7 H 0.730522870 0.284003510 0.226796110 H8 H 0.445143200 0.545480030 0.247463040 H9 H 0.935917380 0.311896350 0.035071450 H10 H 0.755984690 0.612313270 -0.062748700 H11 H 0.403399290 0.465490070 0.347250430 H12 H 0.684404550 0.207180300 0.327575110 H13 H 0.577881270 0.211799980 0.411393770 H14 H 0.982299900 0.380178280 -0.058943600 H15 H 0.062800750 0.516245690 -0.017640990 H16 H 0.137498010 0.671331490 0.022368410 H17 H 0.298635080 0.313451390 0.031575850 H18 H 0.616934490 1.143713630 0.220878560 H19 H 0.482113190 1.061552070 0.170706940 H20 H 0.781689980 0.860444340 0.239523510 N1 N 0.922821840 0.414138010 -0.037811040 N2 N 0.565240900 0.265251850 0.378033670 N3 N 0.620875890 1.063638720 0.213170940 N4 N 0.130929610 0.508857660 0.002288630 O1 O 0.435061810 0.325161640 0.436051140 O2 O 0.912873250 0.524126080 -0.119578770 O3 O 0.773273040 1.071913250 0.260476160 O4 O 0.118623150 0.330635120 -0.021303170 #END data_SH1_01843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.9263 _cell_length_b 16.598 _cell_length_c 17.7364 _cell_angle_alpha 90.0 _cell_angle_beta 113.43 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198507500 0.434926770 0.197534720 C2 C 0.152665000 0.498040460 0.156443670 C3 C 0.116518080 0.472398700 0.074526340 C4 C 0.072680000 0.519950880 0.026816460 C5 C 0.062870890 0.594912700 0.058360050 C6 C 0.099075070 0.621112990 0.140752090 C7 C 0.144674660 0.568820730 0.188532810 C8 C 0.184677920 0.370515070 0.130335870 C9 C 0.136118260 0.394308250 0.058541490 C10 C 0.116496610 0.345374000 -0.008916420 C11 C 0.144214250 0.270807510 -0.007972250 C12 C 0.193111870 0.246464420 0.064068300 C13 C 0.212118080 0.300162900 0.133533980 C14 C 0.258270040 0.468693080 0.224926280 C15 C 0.289006950 0.456814650 0.312165870 C16 C 0.343375580 0.482575950 0.349508630 C17 C 0.369521460 0.521177410 0.301882660 C18 C 0.338847500 0.533334130 0.214049250 C19 C 0.281675690 0.505102980 0.177661220 C20 C 0.198408460 0.402471740 0.278440810 C21 C 0.252351040 0.416267670 0.344935400 C22 C 0.261429110 0.391932890 0.422769800 C23 C 0.217386260 0.352914360 0.437895430 C24 C 0.162985750 0.338823830 0.371274950 C25 C 0.155565780 0.365600350 0.290405710 C26 C 0.120613880 0.300990560 0.386594230 C27 C 0.127208370 0.273930670 0.466646020 C28 C 0.224246570 0.327058480 0.515432090 C29 C 0.364565550 0.570782000 0.168491210 C30 C 0.421411770 0.599282880 0.203614870 C31 C 0.424424250 0.548422300 0.336466510 C32 C 0.089208840 0.693826260 0.170703980 C33 C 0.044051380 0.746665190 0.124072280 C34 C 0.019145130 0.645411510 0.012772400 C35 C 0.219642050 0.174119980 0.064343510 C36 C 0.201343960 0.119903180 -0.004190970 C37 C 0.126168850 0.218968750 -0.074500430 H1 H 0.044919670 0.502065070 -0.034909790 H2 H 0.172106420 0.587372820 0.250114450 H3 H 0.080104650 0.361857520 -0.063603750 H4 H 0.248522750 0.283007490 0.187799450 H5 H 0.367374350 0.474380610 0.414936450 H6 H 0.258145410 0.513655660 0.112237210 H7 H 0.301561900 0.401584550 0.473773040 H8 H 0.115276170 0.355593530 0.239967380 H9 H 0.450367940 0.541874760 0.401392960 H10 H 0.342110060 0.580119240 0.103079900 H11 H 0.079968800 0.290213980 0.337446180 H12 H 0.263348540 0.335082850 0.568594210 H13 H 0.187472160 0.271791950 0.584880680 H14 H 0.488192560 0.604302260 0.316023950 H15 H 0.139548200 0.111592410 -0.120921170 H16 H 0.090119010 0.232281000 -0.130667960 H17 H 0.256067470 0.155435920 0.117647050 H18 H -0.021224960 0.752212520 0.010178640 H19 H -0.009867010 0.630681400 -0.049133920 H20 H 0.115901730 0.713888440 0.231943670 N1 N 0.447958620 0.584529540 0.290180190 N2 N 0.182079240 0.290524880 0.527887340 N3 N 0.010905570 0.715601400 0.044001540 N4 N 0.153049860 0.149189080 -0.071908070 O1 O 0.093054030 0.240096930 0.487353140 O2 O 0.448307140 0.632964020 0.169740220 O3 O 0.031362760 0.811778830 0.143963090 O4 O 0.221293270 0.054958510 -0.010916570 #END data_SH1_01844 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.1193 _cell_length_b 12.3939 _cell_length_c 17.3584 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.624920580 0.340571570 0.120065740 C2 C 0.610947500 0.413183600 0.054001500 C3 C 0.642053260 0.484881610 0.030142150 C4 C 0.635844390 0.556781890 -0.028237830 C5 C 0.598527940 0.560573170 -0.065377380 C6 C 0.567082570 0.488656350 -0.041675570 C7 C 0.575118970 0.414394410 0.020106090 C8 C 0.667323250 0.378464940 0.131381050 C9 C 0.676574840 0.463617520 0.077520590 C10 C 0.713019470 0.509241090 0.077677980 C11 C 0.741803790 0.472303600 0.131250990 C12 C 0.732702750 0.386633410 0.185630480 C13 C 0.693885120 0.341250170 0.183123440 C14 C 0.599831580 0.350800670 0.193012450 C15 C 0.583852110 0.246991520 0.214173740 C16 C 0.560501280 0.237779630 0.277757060 C17 C 0.552032290 0.331132270 0.322999880 C18 C 0.568014120 0.435876780 0.302055780 C19 C 0.592443700 0.441275450 0.234548450 C20 C 0.621573460 0.219832460 0.101850830 C21 C 0.597164210 0.166795630 0.158350750 C22 C 0.590259740 0.058494690 0.152960240 C23 C 0.607271650 -0.001705210 0.091308440 C24 C 0.631870570 0.051126540 0.034231170 C25 C 0.638243650 0.165361820 0.042496330 C26 C 0.648199850 -0.007926400 -0.025255280 C27 C 0.642188630 -0.121643590 -0.034431170 C28 C 0.601259890 -0.111445370 0.083046700 C29 C 0.559632400 0.525776320 0.346271380 C30 C 0.535383090 0.521989470 0.413629210 C31 C 0.528591530 0.326478550 0.387910280 C32 C 0.531051300 0.492999140 -0.078022490 C33 C 0.522505500 0.566346920 -0.139597770 C34 C 0.590624020 0.631720080 -0.124752160 C35 C 0.760795020 0.351452120 0.237269480 C36 C 0.799574140 0.395630460 0.240627070 C37 C 0.779139310 0.515572240 0.133955170 H1 H 0.658724200 0.611500500 -0.047237520 H2 H 0.552017550 0.360143540 0.038549410 H3 H 0.720705240 0.573311970 0.037817370 H4 H 0.686569530 0.277288880 0.223248430 H5 H 0.548135790 0.160737030 0.294879340 H6 H 0.604617880 0.518717900 0.218043650 H7 H 0.572035040 0.016751770 0.194653160 H8 H 0.656512440 0.206120970 0.000471740 H9 H 0.515471420 0.251840630 0.407719380 H10 H 0.571381680 0.604109190 0.331188460 H11 H 0.666551700 0.030612670 -0.068040830 H12 H 0.583354310 -0.157283700 0.122891740 H13 H 0.613063360 -0.246410990 0.018859690 H14 H 0.503912310 0.411447780 0.476853800 H15 H 0.832909620 0.511417460 0.186541360 H16 H 0.788440650 0.579635440 0.095602600 H17 H 0.754322770 0.287739700 0.277984670 H18 H 0.549714940 0.685906800 -0.202094660 H19 H 0.612321860 0.688145320 -0.146092560 H20 H 0.507450020 0.439828320 -0.060827510 N1 N 0.521114150 0.415599230 0.429399130 N2 N 0.617626960 -0.166052250 0.024470970 N3 N 0.555245970 0.633533750 -0.158650240 N4 N 0.805635740 0.479249870 0.184958250 O1 O 0.654997910 -0.181704600 -0.084250650 O2 O 0.526028800 0.595489470 0.456786000 O3 O 0.492027570 0.577346720 -0.175715150 O4 O 0.826590530 0.371205460 0.283407410 #END data_SH1_01845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.7518 _cell_length_b 14.5568 _cell_length_c 24.0876 _cell_angle_alpha 90.0 _cell_angle_beta 33.992 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.377756520 0.438538960 0.532363100 C2 C 0.325089900 0.421958800 0.571323700 C3 C 0.275760660 0.400658640 0.676084250 C4 C 0.224069680 0.383398160 0.725918130 C5 C 0.219152520 0.386535420 0.673927630 C6 C 0.268614950 0.407930490 0.568488820 C7 C 0.322093720 0.425587080 0.519421520 C8 C 0.353233560 0.424429740 0.626057770 C9 C 0.292992900 0.402177640 0.709601420 C10 C 0.262593600 0.386797560 0.800847120 C11 C 0.290672540 0.392856340 0.813032080 C12 C 0.351292340 0.415220300 0.729285230 C13 C 0.381386060 0.430792880 0.634726460 C14 C 0.427936060 0.374200630 0.446919240 C15 C 0.478219130 0.426878540 0.360163400 C16 C 0.528025430 0.382908400 0.275156340 C17 C 0.530034970 0.284871210 0.272661500 C18 C 0.479596970 0.231398690 0.359694680 C19 C 0.428185450 0.281007580 0.447394460 C20 C 0.404761180 0.533577610 0.485146320 C21 C 0.464027870 0.524470650 0.383569820 C22 C 0.496300710 0.601083040 0.327479520 C23 C 0.471136380 0.689909360 0.369790640 C24 C 0.411513480 0.699609020 0.471973780 C25 C 0.379364360 0.616768620 0.527920070 C26 C 0.387559610 0.785958990 0.512224880 C27 C 0.418868040 0.869169300 0.457712220 C28 C 0.501785760 0.769741920 0.316441370 C29 C 0.482005390 0.136480100 0.356489750 C30 C 0.532769720 0.085910150 0.269904350 C31 C 0.579286540 0.236814170 0.188657640 C32 C 0.263387730 0.410781320 0.518841370 C33 C 0.210534660 0.393404910 0.566403120 C34 C 0.167907020 0.369639510 0.720632540 C35 C 0.378070730 0.420923100 0.741895190 C36 C 0.348836790 0.405653190 0.835406430 C37 C 0.262007880 0.377965360 0.903659920 H1 H 0.186372060 0.367235820 0.804599810 H2 H 0.359438810 0.441663020 0.440801740 H3 H 0.217308860 0.369976480 0.864778520 H4 H 0.426616640 0.447543760 0.571429540 H5 H 0.566385960 0.420885170 0.208989400 H6 H 0.390146940 0.242274810 0.513011100 H7 H 0.540907130 0.596103570 0.251011010 H8 H 0.334840410 0.622669810 0.604245810 H9 H 0.618814840 0.271068230 0.120528860 H10 H 0.444710110 0.096035160 0.420857470 H11 H 0.343222300 0.793940380 0.588202660 H12 H 0.546406390 0.768953690 0.239903330 H13 H 0.499782120 0.910513200 0.318504130 H14 H 0.616211680 0.109930250 0.126558480 H15 H 0.268175860 0.373100360 0.979632100 H16 H 0.216832740 0.360960250 0.969962500 H17 H 0.423171310 0.437522170 0.680050010 H18 H 0.126813880 0.360585160 0.704682740 H19 H 0.128919850 0.353182100 0.798970650 H20 H 0.299933970 0.426640600 0.440368160 N1 N 0.579952440 0.144564930 0.188414190 N2 N 0.477013880 0.852402960 0.358130250 N3 N 0.164520920 0.373053090 0.669877020 N4 N 0.289505030 0.384128850 0.912978210 O1 O 0.402356040 0.948571160 0.485263400 O2 O 0.539893000 0.002777690 0.258483490 O3 O 0.200879860 0.393992320 0.530423190 O4 O 0.367879420 0.408783450 0.855248730 #END data_SH1_01846 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.0599 _cell_length_b 13.2824 _cell_length_c 19.9584 _cell_angle_alpha 90.0 _cell_angle_beta 55.3521 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360744270 1.123371360 0.294328640 C2 C 0.308371410 1.119140320 0.303229280 C3 C 0.274823420 1.200646790 0.354210510 C4 C 0.226052030 1.211007090 0.370195040 C5 C 0.208521970 1.140960350 0.336291050 C6 C 0.242071980 1.058740670 0.284922000 C7 C 0.293098850 1.051144180 0.269932450 C8 C 0.353517980 1.215989610 0.345670220 C9 C 0.302469330 1.259954880 0.380194180 C10 C 0.287857330 1.343594910 0.428279960 C11 C 0.323266760 1.387113100 0.444117300 C12 C 0.374709680 1.343274590 0.409578320 C13 C 0.388210630 1.255174250 0.359341770 C14 C 0.372916130 1.026924850 0.322832840 C15 C 0.422036300 0.984422760 0.257330700 C16 C 0.440384950 0.897878480 0.269649160 C17 C 0.410785320 0.849898390 0.347441920 C18 C 0.361315520 0.892244280 0.413655780 C19 C 0.343704520 0.983521090 0.397547150 C20 C 0.408167890 1.131424150 0.205567820 C21 C 0.443621350 1.048409190 0.185524250 C22 C 0.488640040 1.040921100 0.109118710 C23 C 0.500365890 1.115442700 0.049413850 C24 C 0.464869260 1.199207010 0.069146690 C25 C 0.417969590 1.203662280 0.150500290 C26 C 0.476595400 1.270964720 0.010867250 C27 C 0.523066780 1.267791960 -0.070398050 C28 C 0.545346550 1.111585330 -0.028835020 C29 C 0.332957840 0.845180790 0.488762760 C30 C 0.349846130 0.754313750 0.505938940 C31 C 0.427490210 0.762218390 0.363304700 C32 C 0.224710460 0.991310480 0.252398860 C33 C 0.174067420 0.997649480 0.266635290 C34 C 0.159553820 1.147845820 0.350461450 C35 C 0.408706380 1.386019740 0.425293520 C36 C 0.395966050 1.473672670 0.475129950 C37 C 0.310530630 1.471725160 0.492326170 H1 H 0.200101460 1.271570480 0.408295940 H2 H 0.318656150 0.990307150 0.231760690 H3 H 0.249739590 1.378059430 0.454936410 H4 H 0.426408620 1.221448180 0.333068090 H5 H 0.477160770 0.864428260 0.221451550 H6 H 0.306897340 1.016186930 0.446200230 H7 H 0.515914600 0.979307390 0.092527810 H8 H 0.391040800 1.265602170 0.166317270 H9 H 0.463849130 0.725501640 0.317560170 H10 H 0.296094020 0.876079230 0.538452820 H11 H 0.450440990 1.333608010 0.024923540 H12 H 0.573950160 1.051883960 -0.048800360 H13 H 0.588417050 1.179298290 -0.140948260 H14 H 0.411378610 0.654491620 0.448149150 H15 H 0.334956590 1.573047070 0.541589980 H16 H 0.273075260 1.509263240 0.520504880 H17 H 0.447084160 1.353982110 0.399885640 H18 H 0.108151270 1.086501180 0.328482310 H19 H 0.132026570 1.206681780 0.387968790 H20 H 0.249371580 0.929851620 0.214086700 N1 N 0.398846670 0.718703410 0.437071690 N2 N 0.555380730 1.182724250 -0.083775510 N3 N 0.144082260 1.080883590 0.317782080 N4 N 0.344615540 1.511073220 0.506194970 O1 O 0.537414720 1.326440920 -0.126534390 O2 O 0.328248490 0.706410320 0.569398220 O3 O 0.154666220 0.942878300 0.241344870 O4 O 0.422610010 1.517681920 0.493103230 #END data_SH1_01847 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.4957 _cell_length_b 13.0001 _cell_length_c 13.8972 _cell_angle_alpha 73.8926 _cell_angle_beta 73.0335 _cell_angle_gamma 65.7222 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108021380 0.975179220 0.728197590 C2 C 0.187121970 0.924004170 0.634833730 C3 C 0.148106960 0.991694870 0.542420750 C4 C 0.206527770 0.961101170 0.449942050 C5 C 0.306063110 0.862099040 0.445268780 C6 C 0.345841030 0.793558340 0.537960590 C7 C 0.281280160 0.829433460 0.633458080 C8 C 0.019678940 1.079309830 0.679229300 C9 C 0.045580120 1.086798040 0.569604610 C10 C -0.022674430 1.173711500 0.510714110 C11 C -0.119443690 1.256814840 0.558094250 C12 C -0.146042940 1.249825330 0.668385290 C13 C -0.071472580 1.156614570 0.726989990 C14 C 0.060125120 0.890666010 0.808454710 C15 C 0.087102790 0.875534140 0.905933500 C16 C 0.052301200 0.803448440 0.988489810 C17 C -0.010711930 0.743387950 0.977805340 C18 C -0.038183720 0.758197870 0.879933950 C19 C 0.000451030 0.835102760 0.795331900 C20 C 0.165190430 1.006723040 0.790265490 C21 C 0.151441480 0.946596620 0.894794900 C22 C 0.196138510 0.962309520 0.963590390 C23 C 0.256338990 1.038292870 0.931576920 C24 C 0.270512660 1.099102460 0.826497520 C25 C 0.221800770 1.079591200 0.757015750 C26 C 0.328978810 1.172484600 0.796285940 C27 C 0.378047680 1.192983150 0.864320300 C28 C 0.303334020 1.057394630 0.997942380 C29 C -0.099261320 0.699628360 0.870415710 C30 C -0.138416390 0.622741450 0.953722190 C31 C -0.048074180 0.669408830 1.058775110 C32 C 0.442333860 0.697828630 0.532582490 C33 C 0.507679360 0.660792510 0.438269320 C34 C 0.368445080 0.827189450 0.353781600 C35 C -0.239964070 1.330760280 0.713500140 C36 C -0.315145730 1.424107820 0.656449130 C37 C -0.191406360 1.346540280 0.502230320 H1 H 0.178992660 1.010498240 0.379419620 H2 H 0.309679100 0.779361740 0.703371140 H3 H -0.005073100 1.181254080 0.428224040 H4 H -0.089979170 1.150024320 0.809340400 H5 H 0.071472330 0.790586510 1.062533880 H6 H -0.019238540 0.847209350 0.721753230 H7 H 0.186990210 0.918169300 1.042536230 H8 H 0.231515690 1.124215830 0.678350940 H9 H -0.031449990 0.653267560 1.134362600 H10 H -0.120161100 0.710048620 0.797914680 H11 H 0.340012310 1.218158710 0.718257820 H12 H 0.296873370 1.015721890 1.077524100 H13 H 0.393707570 1.142809090 1.014859630 H14 H -0.134230130 0.560000950 1.106252430 H15 H -0.334094580 1.488931370 0.507307030 H16 H -0.178039380 1.358335690 0.419754540 H17 H -0.260518910 1.326341810 0.795522030 H18 H 0.506928750 0.708740240 0.284300380 H19 H 0.344997160 0.873136720 0.281067710 H20 H 0.472667110 0.646226370 0.601111330 N1 N -0.107207880 0.614030080 1.046533340 N2 N 0.359550570 1.129339680 0.965732760 N3 N 0.461754940 0.733681520 0.351649470 N4 N -0.281833760 1.423499890 0.548820230 O1 O 0.431075290 1.255366150 0.846389040 O2 O -0.192559000 0.566792470 0.954341900 O3 O 0.593610540 0.578366590 0.424287710 O4 O -0.399955670 1.500077180 0.687739340 #END data_SH1_01848 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.9517 _cell_length_b 22.5848 _cell_length_c 20.2173 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.948475400 0.153612810 0.588981810 C2 C 0.870828340 0.115024060 0.577009910 C3 C 0.884745610 0.055836090 0.601808970 C4 C 0.823254980 0.014045930 0.596170980 C5 C 0.745409470 0.029215380 0.565699090 C6 C 0.730951650 0.088697890 0.540626830 C7 C 0.797726730 0.131095880 0.547779050 C8 C 1.008211180 0.110140490 0.623260930 C9 C 0.968867480 0.052846640 0.630133980 C10 C 1.011313110 0.007364240 0.659495080 C11 C 1.094536030 0.016814480 0.683265580 C12 C 1.134537050 0.074359740 0.676518900 C13 C 1.087152130 0.120809620 0.645215290 C14 C 0.984777080 0.180236500 0.525343260 C15 C 0.986840990 0.244066150 0.529847080 C16 C 1.017039640 0.276801170 0.478270010 C17 C 1.046455430 0.247593840 0.420088460 C18 C 1.044575290 0.183365790 0.415204520 C19 C 1.012159250 0.150916410 0.470900710 C20 C 0.930061890 0.209053110 0.630313980 C21 C 0.953334120 0.261711790 0.594123340 C22 C 0.942130190 0.316250880 0.621962820 C23 C 0.907371830 0.320833350 0.686846480 C24 C 0.883803880 0.268028350 0.723568940 C25 C 0.896884730 0.211627700 0.692039880 C26 C 0.850182150 0.272962360 0.786374250 C27 C 0.836694570 0.328693910 0.818554140 C28 C 0.894644630 0.374876010 0.717401350 C29 C 1.073221750 0.155519930 0.358635140 C30 C 1.105687890 0.187059550 0.302713140 C31 C 1.077673240 0.278509170 0.366425570 C32 C 0.655334510 0.102923500 0.511193490 C33 C 0.588159960 0.061334380 0.503630560 C34 C 0.681026110 -0.011307290 0.558678410 C35 C 1.215158670 0.083040910 0.699715210 C36 C 1.263289700 0.037359020 0.730995560 C37 C 1.140383770 -0.027621780 0.713371530 H1 H 0.832143530 -0.030721370 0.614395640 H2 H 0.788063840 0.175674460 0.529373920 H3 H 0.983169700 -0.036085820 0.665258510 H4 H 1.115970920 0.164018440 0.639751390 H5 H 1.019257870 0.324796150 0.480415760 H6 H 1.010267860 0.102985140 0.468143530 H7 H 0.959096740 0.356478370 0.595817000 H8 H 0.879686380 0.171767440 0.718684300 H9 H 1.081394390 0.326416390 0.365796250 H10 H 1.072102000 0.107739350 0.354498280 H11 H 0.832429910 0.233939070 0.814129340 H12 H 0.910382890 0.416447370 0.693688140 H13 H 0.852704580 0.417643370 0.800480540 H14 H 1.127688870 0.272874890 0.273243710 H15 H 1.251688820 -0.050287340 0.757256860 H16 H 1.115517370 -0.071822850 0.720446830 H17 H 1.245505180 0.125698050 0.694939020 H18 H 0.561627930 -0.025781980 0.524867120 H19 H 0.686366380 -0.056581060 0.575926210 H20 H 0.643930640 0.147065900 0.492370730 N1 N 1.104929970 0.249877200 0.312318900 N2 N 0.861817500 0.377873860 0.778482330 N3 N 0.608444300 0.004183030 0.529800220 N4 N 1.218561890 -0.017482000 0.735275960 O1 O 0.807693120 0.338399770 0.873431300 O2 O 1.132504130 0.167374630 0.250547770 O3 O 0.519201980 0.068810750 0.478677930 O4 O 1.334425170 0.039859570 0.753224140 #END data_SH1_01849 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4149 _cell_length_b 17.9539 _cell_length_c 22.1426 _cell_angle_alpha 90.0 _cell_angle_beta 135.4398 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051760940 0.116070630 0.257456160 C2 C -0.014004580 0.095959210 0.290306080 C3 C 0.047139790 0.027671080 0.339423220 C4 C 0.003432120 -0.000470840 0.374776330 C5 C -0.102740410 0.037936710 0.362881170 C6 C -0.164756730 0.106697840 0.313527690 C7 C -0.115050460 0.134014690 0.277627310 C8 C 0.156976040 0.051976830 0.293057060 C9 C 0.151843680 0.000741700 0.341112730 C10 C 0.237506820 -0.060670680 0.378555250 C11 C 0.331827950 -0.073818040 0.369902480 C12 C 0.337571740 -0.022494660 0.321630500 C13 C 0.245153290 0.041358830 0.283420640 C14 C -0.058244150 0.123286480 0.159209680 C15 C -0.051292400 0.196591860 0.135451070 C16 C -0.140594870 0.214976220 0.050614460 C17 C -0.240486540 0.161422270 -0.014182300 C18 C -0.248084790 0.087531750 0.009247620 C19 C -0.151692750 0.070940070 0.099508100 C20 C 0.122305000 0.193071330 0.287260260 C21 C 0.059260550 0.239324620 0.213860760 C22 C 0.106549910 0.310510820 0.225903590 C23 C 0.218314240 0.338786990 0.311238130 C24 C 0.282278300 0.292558210 0.385422190 C25 C 0.228661220 0.217961250 0.369270000 C26 C 0.390449590 0.320492420 0.467794920 C27 C 0.445192530 0.394572390 0.485140190 C28 C 0.270278420 0.410390280 0.327181530 C29 C -0.345211670 0.036079670 -0.054014300 C30 C -0.441985740 0.051571600 -0.144151030 C31 C -0.333349660 0.177012410 -0.100988050 C32 C -0.267526460 0.143450260 0.302387530 C33 C -0.318331140 0.117124880 0.337614220 C34 C -0.150937530 0.011985820 0.397196120 C35 C 0.429311470 -0.035745110 0.313649740 C36 C 0.522060850 -0.098973740 0.351210940 C37 C 0.420852720 -0.135050430 0.406441430 H1 H 0.047682440 -0.051660220 0.411941150 H2 H -0.160090660 0.185217840 0.240633890 H3 H 0.235680650 -0.100002470 0.414984880 H4 H 0.247977590 0.080237730 0.247182700 H5 H -0.137508640 0.269655440 0.031078710 H6 H -0.155838140 0.016117230 0.118192880 H7 H 0.060975710 0.346380200 0.171855610 H8 H 0.275096740 0.182678090 0.423814050 H9 H -0.335040080 0.230600940 -0.124227430 H10 H -0.351728360 -0.019070790 -0.037265740 H11 H 0.438781730 0.286549550 0.523449910 H12 H 0.228875240 0.448639000 0.275788080 H13 H 0.412897030 0.488057520 0.419215010 H14 H -0.493853130 0.137456960 -0.223994480 H15 H 0.573351650 -0.191030930 0.424240390 H16 H 0.423560910 -0.176122940 0.443454570 H17 H 0.434414400 0.002104300 0.277859590 H18 H -0.285619020 0.029847290 0.410347240 H19 H -0.110629060 -0.038755430 0.434817330 H20 H -0.314365980 0.194668730 0.265771190 N1 N -0.426223850 0.125556130 -0.160561310 N2 N 0.375501850 0.435535370 0.408134850 N3 N -0.250947080 0.049259930 0.384978790 N4 N 0.508528860 -0.146026590 0.397271260 O1 O 0.539638110 0.425041650 0.554595060 O2 O -0.531639840 0.010864780 -0.205280230 O3 O -0.407936270 0.144663850 0.332034520 O4 O 0.606845440 -0.116277160 0.348454850 #END data_SH1_01850 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.884 _cell_length_b 18.8731 _cell_length_c 25.7027 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220072470 0.654076880 0.640697440 C2 C 0.195110080 0.721890170 0.611164230 C3 C 0.273396760 0.751153850 0.585806990 C4 C 0.266166630 0.811897160 0.557215050 C5 C 0.180998970 0.846147440 0.552586300 C6 C 0.101910810 0.817001080 0.577997170 C7 C 0.113096390 0.752902470 0.607658420 C8 C 0.320966030 0.647746520 0.629497400 C9 C 0.350461400 0.705750820 0.597030010 C10 C 0.438447520 0.710394170 0.582303610 C11 C 0.500834170 0.657702050 0.599159730 C12 C 0.471633900 0.599171280 0.631842680 C13 C 0.378235660 0.596702510 0.646282200 C14 C 0.198088750 0.657588940 0.698936860 C15 C 0.137959430 0.600694560 0.713155480 C16 C 0.109661900 0.593926670 0.763467410 C17 C 0.139830210 0.643295560 0.801768660 C18 C 0.200356190 0.700689150 0.787744490 C19 C 0.228183840 0.705501410 0.734220340 C20 C 0.166104830 0.589087330 0.623183490 C21 C 0.118371810 0.558750080 0.666768720 C22 C 0.065868400 0.500157150 0.659766850 C23 C 0.058512940 0.469221340 0.609248610 C24 C 0.106359890 0.499462740 0.565198750 C25 C 0.160794450 0.561190070 0.574631090 C26 C 0.098763250 0.469092630 0.516433660 C27 C 0.044920320 0.407674170 0.506292330 C28 C 0.006332480 0.409934280 0.599933490 C29 C 0.229175450 0.748211590 0.825140920 C30 C 0.202206450 0.744280310 0.878588700 C31 C 0.113353930 0.638956610 0.853244690 C32 C 0.019747110 0.850595350 0.573269730 C33 C 0.007306820 0.914414020 0.543926010 C34 C 0.169814830 0.907728150 0.524154300 C35 C 0.532601790 0.548419000 0.647948340 C36 C 0.625795580 0.549988630 0.633978100 C37 C 0.590633600 0.659778410 0.585428790 H1 H 0.323943650 0.834951930 0.537790850 H2 H 0.054853690 0.730397360 0.626875300 H3 H 0.462300940 0.753430280 0.557934280 H4 H 0.355242690 0.553439410 0.670642340 H5 H 0.064504260 0.551664190 0.775147670 H6 H 0.273304230 0.747966270 0.723043110 H7 H 0.029333060 0.476357280 0.691864380 H8 H 0.196970630 0.584461690 0.542242160 H9 H 0.068415830 0.597920780 0.867118830 H10 H 0.274230730 0.791114920 0.815112390 H11 H 0.134092090 0.491185320 0.483387350 H12 H -0.031584750 0.383967070 0.630461410 H13 H -0.037750490 0.338528160 0.545534300 H14 H 0.123052230 0.682557250 0.926070880 H15 H 0.713491090 0.611429470 0.591605790 H16 H 0.618194390 0.701448900 0.561207910 H17 H 0.511564800 0.504641240 0.672279930 H18 H 0.081325410 0.983912450 0.499559820 H19 H 0.225047980 0.933093690 0.503962710 H20 H -0.039535150 0.829343220 0.592024690 N1 N 0.142793060 0.686133440 0.888454750 N2 N 0.000633550 0.381950760 0.552004150 N3 N 0.088900450 0.938822030 0.520466120 N4 N 0.647831610 0.609484840 0.601843900 O1 O 0.033215410 0.376489090 0.465187180 O2 O 0.223139280 0.782945190 0.914738530 O3 O -0.061481980 0.948490570 0.537063220 O4 O 0.685348280 0.508444390 0.645800450 #END data_SH1_01851 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 20.5361 _cell_length_b 14.0196 _cell_length_c 11.3209 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410257420 0.758449640 0.902229980 C2 C 0.360395190 0.677045670 0.899046930 C3 C 0.386972730 0.592666170 0.954227090 C4 C 0.350482230 0.511384820 0.960973970 C5 C 0.286119810 0.510403530 0.913267620 C6 C 0.259045060 0.595060060 0.857605630 C7 C 0.299468120 0.678861030 0.852756540 C8 C 0.468140540 0.711542510 0.965112950 C9 C 0.452947120 0.613791350 0.994688610 C10 C 0.497970710 0.558613660 1.051431210 C11 C 0.559929020 0.598089730 1.081210460 C12 C 0.575564590 0.696417200 1.051722580 C13 C 0.526455450 0.751538720 0.991935880 C14 C 0.427349400 0.797235310 0.779409840 C15 C 0.413438940 0.898128400 0.773066470 C16 C 0.425127970 0.947157040 0.670972860 C17 C 0.451105540 0.898166190 0.570936280 C18 C 0.465230540 0.796627180 0.576672840 C19 C 0.452039900 0.748254040 0.686257680 C20 C 0.385126380 0.847974140 0.965353820 C21 C 0.387582040 0.929197050 0.886925020 C22 C 0.367320680 1.016614900 0.925509310 C23 C 0.343774870 1.027111590 1.043471150 C24 C 0.341163370 0.945685260 1.122908630 C25 C 0.363083100 0.855148840 1.077981150 C26 C 0.318266480 0.956628700 1.236979320 C27 C 0.296242970 1.046140780 1.283254600 C28 C 0.322645930 1.113878410 1.087152090 C29 C 0.490386760 0.749866320 0.479281040 C30 C 0.503826170 0.796791370 0.369491130 C31 C 0.463889610 0.944224690 0.465430800 C32 C 0.196660540 0.593342350 0.811671110 C33 C 0.155711890 0.510630120 0.815664710 C34 C 0.247049270 0.430137750 0.917644090 C35 C 0.635713070 0.733951340 1.080973800 C36 C 0.685195200 0.680206280 1.140459100 C37 C 0.607309310 0.545513510 1.138624000 H1 H 0.369315310 0.447065100 1.001968860 H2 H 0.280085810 0.742663670 0.811578710 H3 H 0.487760830 0.484997620 1.074627980 H4 H 0.537252860 0.824998690 0.969239300 H5 H 0.415098270 1.022957240 0.663927830 H6 H 0.462264580 0.672521490 0.692167680 H7 H 0.368672270 1.078739060 0.868348910 H8 H 0.361495390 0.793631880 1.135970610 H9 H 0.454852600 1.019748790 0.453314730 H10 H 0.501075530 0.674305580 0.482624080 H11 H 0.316119740 0.896484690 1.296816000 H12 H 0.322882340 1.178242690 1.034147070 H13 H 0.285338190 1.185505010 1.229755870 H14 H 0.497545140 0.930650830 0.295800990 H15 H 0.699595330 0.545452010 1.207609150 H16 H 0.599838300 0.471768730 1.163905300 H17 H 0.647841510 0.807050800 1.059427960 H18 H 0.158402250 0.372125810 0.875638100 H19 H 0.263268400 0.363980100 0.957456870 H20 H 0.176045620 0.655961750 0.770063640 N1 N 0.488335560 0.896347480 0.372736330 N2 N 0.300724550 1.121681140 1.198503160 N3 N 0.186679200 0.431237920 0.872041770 N4 N 0.665175400 0.584488020 1.165568420 O1 O 0.275190550 1.064209780 1.381691900 O2 O 0.525848540 0.763117150 0.278312940 O3 O 0.100288280 0.500835430 0.778325090 O4 O 0.739642830 0.705598700 1.170519340 #END data_SH1_01852 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 9.5738 _cell_length_b 15.0315 _cell_length_c 46.8047 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171680390 0.406066010 0.112224940 C2 C 0.257627960 0.372067640 0.086818640 C3 C 0.220783740 0.281054270 0.080354370 C4 C 0.285216510 0.237632500 0.058363610 C5 C 0.388876270 0.282663310 0.041871360 C6 C 0.426495410 0.374267110 0.048252080 C7 C 0.355543720 0.417037250 0.071634130 C8 C 0.081835590 0.324750950 0.119577050 C9 C 0.113133700 0.252082420 0.100412160 C10 C 0.044555230 0.172866480 0.103203430 C11 C -0.057920640 0.162431120 0.125114920 C12 C -0.089969290 0.235276930 0.144482470 C13 C -0.014797840 0.317357780 0.140646920 C14 C 0.261871560 0.438217740 0.137260360 C15 C 0.230478720 0.529965040 0.143856100 C16 C 0.299335550 0.571989390 0.165564420 C17 C 0.402171030 0.524767450 0.181635310 C18 C 0.434310720 0.432412940 0.175120010 C19 C 0.358857550 0.391184380 0.152044220 C20 C 0.085398800 0.489238290 0.105236890 C21 C 0.122421930 0.561207880 0.124246360 C22 C 0.057770520 0.641838090 0.121725090 C23 C -0.046270930 0.654447500 0.100244780 C24 C -0.084078250 0.582317600 0.081036500 C25 C -0.012909780 0.498676050 0.084579370 C26 C -0.184969040 0.595239360 0.060304110 C27 C -0.256904060 0.677986370 0.056452390 C28 C -0.115001640 0.734626240 0.096730860 C29 C 0.534082160 0.387287620 0.190817960 C30 C 0.610242620 0.427195600 0.213852310 C31 C 0.474996290 0.563988210 0.203827140 C32 C 0.527038680 0.417260710 0.032148480 C33 C 0.598766750 0.375795730 0.008804330 C34 C 0.457406950 0.241949250 0.019386690 C35 C -0.189408170 0.224471540 0.165628990 C36 C -0.265272480 0.143300970 0.169775280 C37 C -0.130472820 0.083757900 0.128912030 H1 H 0.259427670 0.169272450 0.053074200 H2 H 0.382241520 0.485345990 0.076701760 H3 H 0.066140180 0.117261710 0.089082950 H4 H -0.037313040 0.372410960 0.154892630 H5 H 0.277689710 0.640861790 0.170944470 H6 H 0.381448420 0.322348350 0.146877710 H7 H 0.083686690 0.696957800 0.135736450 H8 H -0.039759480 0.444125010 0.070448820 H9 H 0.457753520 0.632473810 0.210142300 H10 H 0.558781250 0.318534360 0.186144340 H11 H -0.213880440 0.541992870 0.045898710 H12 H -0.093427240 0.791897830 0.110083770 H13 H -0.262240270 0.803577470 0.073914520 H14 H 0.624033760 0.547225490 0.234805750 H15 H -0.278968640 0.017939280 0.152333560 H16 H -0.113269920 0.026092850 0.115468750 H17 H -0.214045170 0.278267750 0.180155570 H18 H 0.604172720 0.255575350 -0.012198090 H19 H 0.435951490 0.173881930 0.013145600 H20 H 0.555806870 0.485437540 0.036718360 N1 N 0.571185930 0.517968680 0.218586710 N2 N -0.212436160 0.744617230 0.076337940 N3 N 0.554504400 0.285913610 0.004234970 N4 N -0.226341750 0.075809140 0.149704380 O1 O -0.347109400 0.696996830 0.039022780 O2 O 0.699980350 0.394164410 0.229084460 O3 O 0.688663310 0.406928570 -0.006798160 O4 O -0.354672100 0.126188520 0.187574850 #END data_SH1_01853 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.963 _cell_length_b 23.9306 _cell_length_c 15.9776 _cell_angle_alpha 90.0 _cell_angle_beta 50.4422 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254167750 0.611853450 0.238398070 C2 C 0.304001290 0.558998390 0.207345610 C3 C 0.360156490 0.567213200 0.225149490 C4 C 0.410682100 0.525141990 0.202628180 C5 C 0.407622430 0.473177220 0.161504340 C6 C 0.351257900 0.464605250 0.143385040 C7 C 0.299323750 0.510235300 0.168405890 C8 C 0.287864490 0.651122950 0.275828340 C9 C 0.350272000 0.623622730 0.267090550 C10 C 0.388582030 0.651248080 0.296393400 C11 C 0.366586270 0.707291100 0.335589440 C12 C 0.303831410 0.735237320 0.344602830 C13 C 0.265326500 0.704314800 0.312677900 C14 C 0.259593510 0.635707480 0.144740550 C15 C 0.182015860 0.638704020 0.175271050 C16 C 0.173306530 0.658826140 0.103423100 C17 C 0.241169660 0.676818760 -0.001680440 C18 C 0.319434700 0.673929120 -0.032973290 C19 C 0.325432700 0.652400020 0.045667780 C20 C 0.165207120 0.601569690 0.325680820 C21 C 0.124219980 0.617798360 0.286065680 C22 C 0.044098500 0.612088400 0.351110870 C23 C 0.001297480 0.590040640 0.458140470 C24 C 0.042149870 0.573619580 0.498565930 C25 C 0.126586270 0.580477960 0.426851780 C26 C 0.000134130 0.552305630 0.602348720 C27 C -0.083891830 0.545170010 0.674876590 C28 C -0.079807390 0.583345520 0.527415150 C29 C 0.384768980 0.691467120 -0.134963850 C30 C 0.379969630 0.713004000 -0.214302280 C31 C 0.235801380 0.697543550 -0.077577960 C32 C 0.348792290 0.414118160 0.103519300 C33 C 0.399993100 0.368235310 0.078145950 C34 C 0.457346540 0.429188290 0.137309780 C35 C 0.282985960 0.789519670 0.382671810 C36 C 0.320622170 0.820957600 0.414818070 C37 C 0.403347870 0.737220000 0.366371240 H1 H 0.453405720 0.530255890 0.215287240 H2 H 0.256900580 0.504598130 0.155410690 H3 H 0.435651070 0.631529630 0.290602480 H4 H 0.218393300 0.724481970 0.318842020 H5 H 0.115689550 0.661504160 0.124364920 H6 H 0.383327240 0.649931900 0.023756490 H7 H 0.011921460 0.623968220 0.323285580 H8 H 0.158044740 0.568460330 0.455619980 H9 H 0.179888080 0.701178040 -0.061174650 H10 H 0.443282590 0.689495530 -0.159061210 H11 H 0.029968520 0.539956420 0.633225310 H12 H -0.114966160 0.594477090 0.504029130 H13 H -0.177958250 0.557721520 0.677882030 H14 H 0.296158240 0.729295400 -0.230943680 H15 H 0.408693920 0.811501390 0.425321960 H16 H 0.450661700 0.719686800 0.362317160 H17 H 0.236361370 0.810701870 0.389694280 H18 H 0.489818460 0.348766740 0.081209770 H19 H 0.501109300 0.431910790 0.148318670 H20 H 0.307065230 0.407304030 0.089744930 N1 N 0.300638770 0.714174400 -0.175855240 N2 N -0.118554360 0.562487370 0.627693670 N3 N 0.453170850 0.380762790 0.098708840 N4 N 0.381438300 0.789889960 0.402969580 O1 O -0.126941010 0.526928350 0.767520830 O2 O 0.433176810 0.729588830 -0.306172160 O3 O 0.403153650 0.322089740 0.042816710 O4 O 0.307312780 0.868754630 0.449352680 #END data_SH1_01854 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.8899 _cell_length_b 13.3567 _cell_length_c 18.7191 _cell_angle_alpha 90.0 _cell_angle_beta 54.8778 _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 0.372637000 0.632400040 0.467613790 C2 C 0.380224090 0.533423100 0.420007550 C3 C 0.428853510 0.488977420 0.391324590 C4 C 0.443354950 0.400033160 0.347295310 C5 C 0.410234360 0.351474750 0.329874200 C6 C 0.361231830 0.395759500 0.358546050 C7 C 0.347740190 0.489536930 0.404686980 C8 C 0.422124550 0.639723610 0.463048580 C9 C 0.454509110 0.554065150 0.417685000 C10 C 0.500708090 0.545539470 0.406228780 C11 C 0.516706590 0.621603830 0.439293030 C12 C 0.484314750 0.708029780 0.485016450 C13 C 0.436010690 0.713483050 0.495362500 C14 C 0.364245040 0.722217350 0.426151070 C15 C 0.315911950 0.770174890 0.489357090 C16 C 0.300800690 0.852181670 0.465986200 C17 C 0.332997990 0.890040630 0.378965570 C18 C 0.381697770 0.842164950 0.315000640 C19 C 0.395853820 0.755995860 0.342897830 C20 C 0.323945430 0.634215200 0.561251500 C21 C 0.291234120 0.716286020 0.572083000 C22 C 0.245629740 0.731708790 0.650925960 C23 C 0.230568410 0.666373750 0.722299380 C24 C 0.263293790 0.583617550 0.711884250 C25 C 0.310950420 0.570599810 0.627514230 C26 C 0.248340480 0.520775560 0.781428490 C27 C 0.201062960 0.532539390 0.865858620 C28 C 0.184840360 0.678473700 0.803498170 C29 C 0.412593770 0.879437950 0.230897700 C30 C 0.399153360 0.965087970 0.201932360 C31 C 0.319621720 0.972784780 0.351766300 C32 C 0.329444930 0.348116180 0.341328070 C33 C 0.342213890 0.254779310 0.295505340 C34 C 0.422973060 0.261393070 0.285584280 C35 C 0.500171240 0.781267510 0.516787220 C36 C 0.548102090 0.777140120 0.507119990 C37 C 0.563060640 0.616808720 0.429559130 H1 H 0.479680710 0.365094680 0.325053910 H2 H 0.311341660 0.523669560 0.426570340 H3 H 0.525738640 0.481944860 0.372392400 H4 H 0.411350460 0.777397100 0.529285800 H5 H 0.264679400 0.889559450 0.512227750 H6 H 0.432035110 0.719314020 0.296081760 H7 H 0.220371060 0.792805660 0.660754630 H8 H 0.335849560 0.509286950 0.618538540 H9 H 0.284066490 1.013054900 0.395054490 H10 H 0.448914860 0.844365240 0.182791490 H11 H 0.272413480 0.458959110 0.774370320 H12 H 0.158142110 0.738082150 0.817077770 H13 H 0.138071460 0.625279990 0.928730990 H14 H 0.340555820 1.067427890 0.250132590 H15 H 0.611155600 0.685330250 0.453899660 H16 H 0.589570700 0.555157530 0.396383100 H17 H 0.476352990 0.845894190 0.550912180 H18 H 0.400714070 0.151414810 0.237608500 H19 H 0.458694990 0.223113490 0.261876020 H20 H 0.292892100 0.380434360 0.362383330 N1 N 0.350660030 1.006781720 0.269491890 N2 N 0.171637850 0.615867220 0.869481510 N3 N 0.391073830 0.217387620 0.270093780 N4 N 0.577134520 0.689445780 0.461337530 O1 O 0.183979440 0.482084860 0.931571970 O2 O 0.423175460 1.004390480 0.129873780 O3 O 0.317382680 0.206158250 0.276714500 O4 O 0.565994470 0.836910570 0.532241420 #END data_SH1_01855 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.6297 _cell_length_b 13.3569 _cell_length_c 22.1125 _cell_angle_alpha 90.0 _cell_angle_beta 106.6282 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282761410 0.087247390 0.364588770 C2 C 0.381832690 0.095476800 0.367777570 C3 C 0.431012870 0.011639170 0.402124390 C4 C 0.520843940 0.004170640 0.410585090 C5 C 0.565637060 0.079540560 0.385340140 C6 C 0.516575360 0.164133200 0.350716430 C7 C 0.422043250 0.168516970 0.343100860 C8 C 0.280625490 -0.010233870 0.400781700 C9 C 0.369039580 -0.053094590 0.422330350 C10 C 0.382297700 -0.140546290 0.455754250 C11 C 0.308422540 -0.189129120 0.469190060 C12 C 0.219246210 -0.146430890 0.447654570 C13 C 0.208827410 -0.054181430 0.412630050 C14 C 0.248008460 0.178061010 0.392879310 C15 C 0.173924980 0.223531460 0.346312940 C16 C 0.132769120 0.305947520 0.361671490 C17 C 0.163367070 0.346683580 0.423850890 C18 C 0.237888040 0.301313390 0.470966670 C19 C 0.278959690 0.214608700 0.452410990 C20 C 0.220591010 0.085694220 0.296905030 C21 C 0.157138260 0.166974390 0.287543780 C22 C 0.095241490 0.179513950 0.230287430 C23 C 0.093707670 0.111974730 0.179934020 C24 C 0.157360560 0.029995110 0.189008070 C25 C 0.221200440 0.020027590 0.250218630 C26 C 0.155303430 -0.034983410 0.139925030 C27 C 0.092286240 -0.026255690 0.078691330 C28 C 0.032561860 0.121150560 0.121029250 C29 C 0.266990390 0.341354580 0.531051320 C30 C 0.226970480 0.427590880 0.550385330 C31 C 0.124195240 0.429943890 0.441969940 C32 C 0.560604850 0.236721260 0.326467660 C33 C 0.654627770 0.233639920 0.333569500 C34 C 0.656422790 0.075761320 0.392495750 C35 C 0.148157830 -0.194093560 0.460917280 C36 C 0.157223130 -0.285924440 0.495702470 C37 C 0.317992790 -0.277743810 0.502815090 H1 H 0.559307570 -0.058051800 0.436201310 H2 H 0.384367170 0.231058070 0.317409680 H3 H 0.448039290 -0.174280850 0.472470460 H4 H 0.142808950 -0.021234330 0.396192030 H5 H 0.076994360 0.341499990 0.327558900 H6 H 0.334629940 0.179779670 0.486922380 H7 H 0.046856170 0.239959800 0.222042920 H8 H 0.269179220 -0.040678790 0.257855680 H9 H 0.068354140 0.468467760 0.409940930 H10 H 0.322394130 0.308152930 0.566471020 H11 H 0.202380770 -0.096242980 0.146180900 H12 H -0.017240930 0.179992340 0.110099030 H13 H -0.012358570 0.063824000 0.031517340 H14 H 0.125274240 0.527677430 0.513654390 H15 H 0.254940600 -0.386701880 0.539435880 H16 H 0.381965460 -0.314779320 0.520658280 H17 H 0.081516670 -0.162945390 0.445107480 H18 H 0.763344970 0.144348340 0.373715460 H19 H 0.698140670 0.015479770 0.417593230 H20 H 0.524716320 0.299984200 0.300622460 N1 N 0.154359470 0.466664280 0.500793360 N2 N 0.032659680 0.056534430 0.074514340 N3 N 0.696825190 0.147719380 0.368249220 N4 N 0.247315190 -0.321818230 0.514765740 O1 O 0.084207960 -0.078769910 0.032144120 O2 O 0.246841680 0.469254970 0.601719260 O3 O 0.700344000 0.292980810 0.314356930 O4 O 0.099725330 -0.334398980 0.510133180 #END data_SH1_01856 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.6136 _cell_length_b 13.0092 _cell_length_c 13.1853 _cell_angle_alpha 78.7859 _cell_angle_beta 125.3084 _cell_angle_gamma 88.6744 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368480200 0.313023280 0.119437620 C2 C 0.358198610 0.241200890 0.218842200 C3 C 0.251357290 0.191193900 0.155384450 C4 C 0.224748760 0.123639470 0.226355560 C5 C 0.302984930 0.102878360 0.363208420 C6 C 0.410681390 0.152917540 0.427744700 C7 C 0.434673080 0.223431320 0.348609140 C8 C 0.256106000 0.298689140 -0.007546950 C9 C 0.188846890 0.226390120 0.016759420 C10 C 0.085006930 0.202320400 -0.083547920 C11 C 0.043564480 0.248942880 -0.212124980 C12 C 0.110786700 0.321779170 -0.237324260 C13 C 0.219597040 0.344544590 -0.128324790 C14 C 0.370609520 0.429088990 0.127434010 C15 C 0.480650640 0.461917560 0.149329030 C16 C 0.501092670 0.562946110 0.159636380 C17 C 0.413245980 0.635616670 0.148641220 C18 C 0.302278070 0.603138290 0.126594810 C19 C 0.285074000 0.495844270 0.116469450 C20 C 0.489029700 0.283095960 0.139053970 C21 C 0.553165790 0.372519840 0.156449100 C22 C 0.663209820 0.363091560 0.175558930 C23 C 0.714227340 0.264584310 0.178227210 C24 C 0.650199460 0.174239910 0.160788140 C25 C 0.534559570 0.188280690 0.140960980 C26 C 0.700427490 0.079189610 0.163557750 C27 C 0.815385950 0.063707850 0.183177900 C28 C 0.825267840 0.250587220 0.197241340 C29 C 0.217786180 0.674145640 0.116083560 C30 C 0.233319960 0.781217830 0.125905020 C31 C 0.429228500 0.738783480 0.158263890 C32 C 0.485838000 0.132275340 0.560334350 C33 C 0.463448710 0.062354670 0.640679710 C34 C 0.280438440 0.035232230 0.439757590 C35 C 0.069862440 0.366486520 -0.362214190 C36 C -0.038196620 0.344791480 -0.471892980 C37 C -0.060884980 0.227407540 -0.317232360 H1 H 0.145059670 0.085076490 0.181018230 H2 H 0.514583610 0.261457730 0.395068710 H3 H 0.032840210 0.148255180 -0.067865260 H4 H 0.270904120 0.398688360 -0.145268720 H5 H 0.583009910 0.589565480 0.176084940 H6 H 0.202861520 0.470213220 0.100043670 H7 H 0.713207920 0.429059540 0.188873160 H8 H 0.485501130 0.121772790 0.127764260 H9 H 0.509138630 0.769690670 0.174623330 H10 H 0.134893420 0.650776480 0.099665030 H11 H 0.653523810 0.011459130 0.150683120 H12 H 0.879150020 0.313587700 0.211067010 H13 H 0.952495050 0.147472500 0.213319890 H14 H 0.357524120 0.880870110 0.154712390 H15 H -0.174357880 0.256184480 -0.513567610 H16 H -0.116532410 0.174119900 -0.307381450 H17 H 0.119217260 0.420793170 -0.382021130 H18 H 0.338382350 -0.032502900 0.623607940 H19 H 0.202346320 -0.005418330 0.399829930 H20 H 0.566222860 0.169101940 0.609320550 N1 N 0.345065330 0.805450030 0.147529650 N2 N 0.871098570 0.157020640 0.199321550 N3 N 0.355597100 0.017161730 0.568290430 N4 N -0.097737850 0.272396310 -0.437149200 O1 O 0.868322840 -0.015978010 0.187447710 O2 O 0.165472680 0.850421810 0.118291830 O3 O 0.522951130 0.038296220 0.757794280 O4 O -0.082789570 0.379338060 -0.585645430 #END data_SH1_01857 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.7617 _cell_length_b 13.8531 _cell_length_c 23.4209 _cell_angle_alpha 90.0 _cell_angle_beta 67.3215 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635054190 0.809549800 0.286065330 C2 C 0.713952820 0.891999450 0.287834120 C3 C 0.789211740 0.859995980 0.316919710 C4 C 0.866875370 0.922368730 0.323319040 C5 C 0.873123450 1.019075230 0.301144870 C6 C 0.797655820 1.051796540 0.271819330 C7 C 0.717361430 0.983279390 0.266193030 C8 C 0.673294940 0.727057420 0.317246370 C9 C 0.764320990 0.758994770 0.334926150 C10 C 0.811232340 0.696573900 0.363571070 C11 C 0.769827370 0.599885050 0.375866140 C12 C 0.678234320 0.567230820 0.358205300 C13 C 0.631704010 0.635795790 0.328155360 C14 C 0.508675600 0.834274020 0.318718610 C15 C 0.451843840 0.824779650 0.276273700 C16 C 0.338256850 0.843511270 0.295920390 C17 C 0.276312130 0.872424150 0.358478370 C18 C 0.332942460 0.882126340 0.401461130 C19 C 0.452705500 0.861565960 0.378470430 C20 C 0.644308310 0.784888040 0.220451100 C21 C 0.534897160 0.794542300 0.216100390 C22 C 0.523927120 0.775916920 0.161397450 C23 C 0.621009240 0.746954900 0.108734740 C24 C 0.731398610 0.737083000 0.112766900 C25 C 0.738440960 0.757532140 0.171447330 C26 C 0.824880790 0.709000580 0.061482220 C27 C 0.819533560 0.688352030 0.002707350 C28 C 0.614805560 0.727216500 0.052240520 C29 C 0.272156560 0.910166880 0.461951050 C30 C 0.152956010 0.930940400 0.485667910 C31 C 0.161263920 0.892266350 0.380846900 C32 C 0.804404420 1.145609670 0.250511290 C33 C 0.883737740 1.214817100 0.255700820 C34 C 0.950056610 1.085233440 0.306412350 C35 C 0.638771780 0.473434780 0.370323130 C36 C 0.684004220 0.404183070 0.400180640 C37 C 0.814152900 0.533684220 0.404720630 H1 H 0.924360510 0.900114720 0.344993890 H2 H 0.660405080 1.006401100 0.244445160 H3 H 0.879683040 0.718775060 0.377313890 H4 H 0.563344540 0.612729260 0.314655050 H5 H 0.293582790 0.836919780 0.264956930 H6 H 0.496363700 0.868425110 0.409861750 H7 H 0.442697230 0.782634540 0.156920060 H8 H 0.820075940 0.750542210 0.175321790 H9 H 0.112323050 0.886893070 0.352073000 H10 H 0.313491140 0.917599220 0.494316370 H11 H 0.907427350 0.701436530 0.063987220 H12 H 0.536047910 0.732717090 0.045069910 H13 H 0.702204090 0.685815810 -0.037740350 H14 H 0.020870470 0.933720440 0.455911380 H15 H 0.806517520 0.395174030 0.436870180 H16 H 0.882481560 0.551793760 0.419452210 H17 H 0.570636270 0.448401750 0.357369450 H18 H 1.010672840 1.223732670 0.289193150 H19 H 1.009448490 1.067073820 0.327608400 H20 H 0.748634310 1.170693840 0.228613460 N1 N 0.105125790 0.919323250 0.439923230 N2 N 0.707524700 0.700118660 0.003463020 N3 N 0.954054900 1.175756670 0.285141550 N4 N 0.773559300 0.443178530 0.415704710 O1 O 0.895818450 0.663182600 -0.045399860 O2 O 0.090920010 0.956111810 0.537779790 O3 O 0.897331510 1.298931690 0.238711150 O4 O 0.656154790 0.320084800 0.413170970 #END data_SH1_01858 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3685 _cell_length_b 13.1043 _cell_length_c 35.4811 _cell_angle_alpha 90.0 _cell_angle_beta 139.2447 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297142950 0.430906510 0.315911820 C2 C 0.433790280 0.462097250 0.337075130 C3 C 0.516825460 0.531128380 0.385488520 C4 C 0.643303090 0.568511260 0.411113780 C5 C 0.692682880 0.538995840 0.389787840 C6 C 0.609685660 0.469543760 0.341079230 C7 C 0.477198270 0.432310710 0.315613230 C8 C 0.311018440 0.489498020 0.357407340 C9 C 0.441653230 0.547901590 0.397941170 C10 C 0.475252420 0.606004920 0.438953080 C11 C 0.380700820 0.608592360 0.441473630 C12 C 0.249031010 0.550010270 0.400819550 C13 C 0.218550370 0.490034170 0.358445350 C14 C 0.160783150 0.456805270 0.252232810 C15 C 0.077682740 0.365625580 0.220298540 C16 C -0.048568930 0.371442030 0.162502520 C17 C -0.097659090 0.467926650 0.133978250 C18 C -0.014594110 0.560021450 0.165840580 C19 C 0.117659800 0.549793510 0.226645350 C20 C 0.283005360 0.315211460 0.316933550 C21 C 0.152526000 0.278922000 0.259916560 C22 C 0.118748250 0.177607790 0.251069830 C23 C 0.212974580 0.108071870 0.298399000 C24 C 0.344483120 0.144042240 0.355905640 C25 C 0.375145980 0.251492700 0.362947350 C26 C 0.435002540 0.076051360 0.401443710 C27 C 0.406303600 -0.031127500 0.395274130 C28 C 0.184136460 0.004775140 0.291916860 C29 C -0.063111810 0.653084600 0.137799760 C30 C -0.194422360 0.664766600 0.077326790 C31 C -0.224603760 0.478260290 0.075585970 C32 C 0.658473500 0.441454840 0.320760290 C33 C 0.790021810 0.477714120 0.345536810 C34 C 0.819842510 0.574494430 0.414058280 C35 C 0.158211050 0.553046670 0.403640010 C36 C 0.186730670 0.612276370 0.445495610 C37 C 0.409360860 0.666057200 0.482066950 H1 H 0.707665060 0.620463210 0.447534610 H2 H 0.413885450 0.380443820 0.279252910 H3 H 0.572711970 0.650565260 0.469897000 H4 H 0.120838600 0.445855480 0.327771330 H5 H -0.112974020 0.304090690 0.137537240 H6 H 0.181036300 0.617651460 0.251106280 H7 H 0.021401220 0.148420460 0.208666800 H8 H 0.472733760 0.279699080 0.405528670 H9 H -0.293202410 0.413739300 0.048535450 H10 H -0.002107760 0.722089870 0.161115030 H11 H 0.533147980 0.102031070 0.444415930 H12 H 0.088677470 -0.028615960 0.250639180 H13 H 0.252749640 -0.134445690 0.332060200 H14 H -0.361300510 0.576848700 0.007086350 H15 H 0.340327940 0.709374590 0.513316920 H16 H 0.504916260 0.711994080 0.513990730 H17 H 0.059945670 0.509731920 0.373586960 H18 H 0.956964970 0.571833940 0.411150150 H19 H 0.888405210 0.626452100 0.450454230 H20 H 0.597524710 0.389804610 0.284534120 N1 N -0.268186570 0.569988290 0.049874240 N2 N 0.274714120 -0.058901390 0.337203410 N3 N 0.863688330 0.545458670 0.393107130 N4 N 0.318493920 0.667057100 0.483443010 O1 O 0.477787420 -0.097872170 0.432072650 O2 O -0.247593780 0.742427080 0.048148070 O3 O 0.843458400 0.458299630 0.331351760 O4 O 0.114983250 0.620784200 0.452054200 #END data_SH1_01859 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.4772 _cell_length_b 14.6699 _cell_length_c 26.5758 _cell_angle_alpha 90.0 _cell_angle_beta 150.1079 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301722200 0.661300650 0.426719830 C2 C 0.355540590 0.646743730 0.444464740 C3 C 0.313132330 0.626215260 0.350313410 C4 C 0.350189540 0.610749810 0.348915730 C5 C 0.430844620 0.614991450 0.440833550 C6 C 0.473904940 0.635619230 0.535880640 C7 C 0.432180420 0.651377650 0.533286170 C8 C 0.224061010 0.646890310 0.312390410 C9 C 0.232622840 0.626310940 0.269438800 C10 C 0.170206180 0.610967290 0.168116450 C11 C 0.096706320 0.615405040 0.105181050 C12 C 0.087652020 0.636080430 0.147879520 C13 C 0.155192710 0.651686670 0.255047380 C14 C 0.316921680 0.596493480 0.488452170 C15 C 0.332615650 0.647797820 0.551833480 C16 C 0.347788750 0.603208960 0.613374590 C17 C 0.348018080 0.505889410 0.614604510 C18 C 0.332267880 0.453799510 0.551013320 C19 C 0.316630740 0.504014570 0.487553500 C20 C 0.310383590 0.755086310 0.461588950 C21 C 0.328614940 0.744909800 0.535387090 C22 C 0.338847990 0.820310290 0.576611990 C23 C 0.331434880 0.908935210 0.546371590 C24 C 0.313094220 0.919706660 0.472134660 C25 C 0.302864040 0.838123700 0.430970460 C26 C 0.306054810 1.005851190 0.443384150 C27 C 0.316034010 1.087817470 0.483512590 C28 C 0.341197410 0.987562470 0.585634000 C29 C 0.332626550 0.359566740 0.552774130 C30 C 0.348067390 0.308410560 0.615422620 C31 C 0.362987700 0.457255650 0.675381180 C32 C 0.552003200 0.639551650 0.624473290 C33 C 0.594505990 0.624066560 0.628548810 C34 C 0.471252760 0.599919620 0.443828110 C35 C 0.016211250 0.640220950 0.086253730 C36 C -0.051648530 0.624891170 -0.020536120 C37 C 0.031612460 0.600472890 0.002194600 H1 H 0.319652830 0.595199860 0.279198850 H2 H 0.463347700 0.666857960 0.603444510 H3 H 0.175107270 0.595385070 0.133996370 H4 H 0.149538840 0.667191000 0.288221230 H5 H 0.359757000 0.640154970 0.661703930 H6 H 0.304765910 0.466312310 0.439624460 H7 H 0.352576900 0.814511390 0.632179570 H8 H 0.289153820 0.844835510 0.375505340 H9 H 0.375294020 0.490485100 0.725110080 H10 H 0.320971200 0.320151070 0.505734530 H11 H 0.292420700 1.014623690 0.388191200 H12 H 0.354953430 0.985922260 0.641281080 H13 H 0.341149310 1.127286460 0.584978960 H14 H 0.373851840 0.330640260 0.719767170 H15 H -0.084183420 0.594045750 -0.130558210 H16 H 0.033067660 0.584662150 -0.035941340 H17 H 0.008847210 0.655556150 0.117271840 H18 H 0.576259360 0.593206840 0.532878420 H19 H 0.443797850 0.584145480 0.376651040 H20 H 0.584591000 0.654853320 0.695621840 N1 N 0.362822120 0.365705200 0.675006190 N2 N 0.333892900 1.070062270 0.555817300 N3 N 0.547124420 0.604339830 0.531388450 N4 N -0.036810400 0.605091900 -0.055195070 O1 O 0.311263150 1.166924390 0.463955930 O2 O 0.349944740 0.225782570 0.623239350 O3 O 0.662999720 0.625734580 0.701771090 O4 O -0.117236860 0.626731550 -0.082005140 #END data_SH1_01860 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.8509 _cell_length_b 16.8285 _cell_length_c 12.2648 _cell_angle_alpha 79.0319 _cell_angle_beta 78.5682 _cell_angle_gamma 128.919 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.932393970 0.741344860 0.648957400 C2 C 1.069737510 0.843836220 0.533388420 C3 C 1.034383730 0.894995160 0.461441740 C4 C 1.141327550 0.987968730 0.354172420 C5 C 1.287774390 1.034064630 0.313789950 C6 C 1.324174600 0.983029260 0.385724120 C7 C 1.207552890 0.885209480 0.498035930 C8 C 0.814850490 0.739443960 0.635315420 C9 C 0.878310330 0.831077030 0.523858740 C10 C 0.792417770 0.845077580 0.493712560 C11 C 0.640027400 0.768792050 0.572855060 C12 C 0.575392920 0.676369900 0.685183950 C13 C 0.670581040 0.665283140 0.712768710 C14 C 0.894002660 0.632683350 0.659880630 C15 C 0.891080690 0.583956440 0.772368550 C16 C 0.859024470 0.486320600 0.800446830 C17 C 0.828516260 0.432946850 0.718141960 C18 C 0.831245970 0.481496770 0.604761780 C19 C 0.865630880 0.584451000 0.579434070 C20 C 0.951025050 0.749438550 0.767238710 C21 C 0.926002790 0.655451750 0.838105750 C22 C 0.937100140 0.646153750 0.947407330 C23 C 0.973491140 0.729685150 0.990962220 C24 C 0.998823760 0.824512240 0.920136400 C25 C 0.985771470 0.830420790 0.805605640 C26 C 1.034026880 0.904952610 0.963148810 C27 C 1.047518830 0.900503920 1.076880000 C28 C 0.986205310 0.724494930 1.100889930 C29 C 0.801523890 0.429120750 0.525692760 C30 C 0.767102610 0.326651430 0.549324290 C31 C 0.795399620 0.334040840 0.741947900 C32 C 1.466349640 1.028335140 0.345776320 C33 C 1.583843000 1.125619580 0.234278800 C34 C 1.400277830 1.128003660 0.205998930 C35 C 0.427686480 0.602972100 0.761194080 C36 C 0.331243960 0.612654560 0.735274760 C37 C 0.548012630 0.778979500 0.546868440 H1 H 1.117617070 1.027968350 0.298457460 H2 H 1.232662630 0.846030470 0.552878320 H3 H 0.837410750 0.913220380 0.410529200 H4 H 0.624300570 0.596853850 0.796146740 H5 H 0.856131790 0.448013830 0.884344840 H6 H 0.868185690 0.621887500 0.495305540 H7 H 0.918836130 0.576378330 1.002369680 H8 H 1.004266060 0.900540580 0.751556420 H9 H 0.790926230 0.292059420 0.824174190 H10 H 0.803257600 0.464552220 0.441073590 H11 H 1.053100730 0.975864060 0.911146090 H12 H 0.969218550 0.656853170 1.159501290 H13 H 1.029697150 0.799809470 1.220238940 H14 H 0.743002110 0.213232790 0.681045160 H15 H 0.338468340 0.714082840 0.603224680 H16 H 0.586825940 0.845292740 0.465219620 H17 H 0.378489780 0.533907390 0.845010830 H18 H 1.618768470 1.238395590 0.091151350 H19 H 1.383047400 1.171365580 0.146765450 H20 H 1.494609340 0.991001180 0.398627090 N1 N 0.767146010 0.285662470 0.662875940 N2 N 1.020599090 0.804274360 1.139617050 N3 N 1.537043000 1.169562230 0.170230170 N4 N 0.405062150 0.705996270 0.622989220 O1 O 1.077822590 0.966162970 1.123758590 O2 O 0.739219260 0.273231460 0.486728500 O3 O 1.712602900 1.172720840 0.190148640 O4 O 0.200081440 0.553314430 0.795104260 #END data_SH1_01861 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.2672 _cell_length_b 28.4768 _cell_length_c 12.3526 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.588281430 0.879155880 0.845096980 C2 C 0.647797270 0.899258830 0.919407510 C3 C 0.635106930 0.948656170 0.938406250 C4 C 0.681900400 0.973580180 1.002739600 C5 C 0.743228110 0.950552590 1.050896910 C6 C 0.756347260 0.900843950 1.032143230 C7 C 0.705434720 0.876170800 0.963746870 C8 C 0.540257500 0.922347050 0.823693160 C9 C 0.569254110 0.962793260 0.879803200 C10 C 0.534681170 1.005183410 0.871731890 C11 C 0.469911610 1.009221300 0.807689190 C12 C 0.440409540 0.968665180 0.750986150 C13 C 0.478880340 0.924809290 0.762103400 C14 C 0.618879860 0.856932210 0.741447470 C15 C 0.596666120 0.808348520 0.733861930 C16 C 0.618065930 0.781820000 0.647333470 C17 C 0.662376050 0.802373160 0.564728210 C18 C 0.684939520 0.851250240 0.571814790 C19 C 0.660950930 0.877682890 0.664605620 C20 C 0.546201060 0.838080640 0.895863950 C21 C 0.552164560 0.796804470 0.828418470 C22 C 0.518581490 0.756010790 0.858722320 C23 C 0.477696660 0.754455240 0.957178570 C24 C 0.471453070 0.795859230 1.025470590 C25 C 0.507842880 0.837964790 0.989917900 C26 C 0.431731750 0.793971840 1.120672190 C27 C 0.395153800 0.752395620 1.157382760 C28 C 0.442622510 0.714119520 0.991779840 C29 C 0.727849980 0.870813200 0.491366020 C30 C 0.752257460 0.845067300 0.398443610 C31 C 0.685590610 0.777173280 0.475394110 C32 C 0.815911170 0.878883400 1.079162970 C33 C 0.867164150 0.902851920 1.147445320 C34 C 0.792330120 0.974055790 1.116666710 C35 C 0.377644320 0.972957230 0.689183130 C36 C 0.338615720 1.016301300 0.677155530 C37 C 0.432711790 1.051247430 0.796676540 H1 H 0.673583020 1.010713600 1.018278170 H2 H 0.714346260 0.839081170 0.948859460 H3 H 0.555346070 1.036093200 0.913076170 H4 H 0.457682110 0.894186970 0.720392550 H5 H 0.602120270 0.745251180 0.639731700 H6 H 0.677253340 0.914183880 0.671263810 H7 H 0.522223580 0.724523660 0.809500970 H8 H 0.503779410 0.869187870 1.039808200 H9 H 0.671356250 0.740589320 0.463547860 H10 H 0.744938600 0.907159540 0.495858820 H11 H 0.426743150 0.824587970 1.172088390 H12 H 0.444378040 0.681678620 0.945991670 H13 H 0.379032500 0.683959770 1.109504940 H14 H 0.744002530 0.778688070 0.333750390 H15 H 0.345010540 1.084953560 0.728279430 H16 H 0.450799840 1.083215890 0.836039350 H17 H 0.355232440 0.942990690 0.646653950 H18 H 0.885245200 0.968995640 1.208973720 H19 H 0.786770070 1.011100190 1.134987540 H20 H 0.826172190 0.841900320 1.065729870 N1 N 0.727243530 0.797409620 0.398903180 N2 N 0.404541860 0.713658160 1.084778110 N3 N 0.849556840 0.951505150 1.160904280 N4 N 0.371900510 1.054029060 0.735906100 O1 O 0.358802940 0.746628460 1.239346150 O2 O 0.790010100 0.858530480 0.322920390 O3 O 0.921309940 0.887232670 1.193016490 O4 O 0.283083310 1.024224230 0.625140480 #END data_SH1_01862 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 37.7156 _cell_length_b 40.7854 _cell_length_c 8.5706 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623044400 0.672658900 0.623012510 C2 C 0.599754670 0.691046730 0.740751470 C3 C 0.595915930 0.724956830 0.694995870 C4 C 0.576112670 0.745839460 0.784059000 C5 C 0.559296100 0.733961350 0.922208950 C6 C 0.563039990 0.699862400 0.968988260 C7 C 0.584181160 0.678864650 0.871144650 C8 C 0.632094050 0.699689320 0.505153640 C9 C 0.615716420 0.730248550 0.550726090 C10 C 0.620376800 0.757668680 0.461532790 C11 C 0.641469700 0.755920340 0.323431620 C12 C 0.658035610 0.725247790 0.276835820 C13 C 0.652311130 0.697070940 0.374810580 C14 C 0.655868980 0.656848000 0.697148590 C15 C 0.655998080 0.621935340 0.668587440 C16 C 0.683014520 0.603003120 0.724724100 C17 C 0.711026980 0.617909060 0.811498640 C18 C 0.711075260 0.653033110 0.840693610 C19 C 0.682005950 0.671886920 0.779055750 C20 C 0.604451750 0.643049210 0.549019070 C21 C 0.624512860 0.613485600 0.577887440 C22 C 0.612626680 0.584112120 0.521962600 C23 C 0.580349520 0.582836590 0.435101550 C24 C 0.560017730 0.612490610 0.405584110 C25 C 0.573684130 0.642814880 0.467001910 C26 C 0.528789000 0.610982330 0.321341510 C27 C 0.514769520 0.581037110 0.259314440 C28 C 0.567079990 0.553786440 0.375807530 C29 C 0.738334460 0.667223480 0.924860350 C30 C 0.767480050 0.648863940 0.987126130 C31 C 0.739025360 0.599935450 0.870999610 C32 C 0.546645660 0.688610830 1.103009430 C33 C 0.525508020 0.709136040 1.201841840 C34 C 0.538956140 0.754006150 1.016685620 C35 C 0.678409740 0.723820960 0.142862330 C36 C 0.684406850 0.751597490 0.043908510 C37 C 0.647072580 0.782897600 0.228840330 H1 H 0.572816860 0.771417360 0.752240100 H2 H 0.587266570 0.653359980 0.904199220 H3 H 0.608361980 0.780916650 0.493208630 H4 H 0.664459330 0.673987640 0.341899860 H5 H 0.683730570 0.576727710 0.704883210 H6 H 0.681595250 0.698115510 0.799686160 H7 H 0.627201150 0.561556250 0.542043930 H8 H 0.558878090 0.665179270 0.446122390 H9 H 0.741128910 0.573655500 0.854825930 H10 H 0.738624480 0.693343610 0.947233450 H11 H 0.513454510 0.632908570 0.298719430 H12 H 0.580485390 0.530539850 0.392224890 H13 H 0.527115930 0.531919510 0.251535120 H14 H 0.785425760 0.601249130 0.995374330 H15 H 0.671004740 0.800429820 0.030981890 H16 H 0.635755010 0.806708550 0.254676500 H17 H 0.690856330 0.701113800 0.107140660 H18 H 0.508590550 0.757029540 1.214517170 H19 H 0.534748120 0.779716890 0.990714020 H20 H 0.549261560 0.663276890 1.138868010 N1 N 0.765022690 0.614603710 0.952213110 N2 N 0.536640930 0.553306860 0.294518330 N3 N 0.523441550 0.742173110 1.146006450 N4 N 0.667037530 0.780545010 0.099567170 O1 O 0.487682770 0.576761110 0.183796790 O2 O 0.792832990 0.658662800 1.062638630 O3 O 0.509889560 0.701969130 1.322001060 O4 O 0.701760310 0.753242060 -0.076213260 #END data_SH1_01863 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.0439 _cell_length_b 22.0439 _cell_length_c 28.4291 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300984710 -0.193998430 0.451919550 C2 C 0.267663730 -0.137425170 0.469768650 C3 C 0.252141540 -0.144362930 0.518851230 C4 C 0.222097660 -0.099017400 0.541866430 C5 C 0.206193600 -0.044909260 0.517160630 C6 C 0.221669310 -0.037604790 0.467758150 C7 C 0.253330460 -0.086702320 0.445127700 C8 C 0.302829190 -0.233977660 0.496048590 C9 C 0.273678000 -0.203483420 0.534944250 C10 C 0.270245880 -0.231183830 0.577843100 C11 C 0.295586830 -0.290273640 0.583950960 C12 C 0.324995060 -0.321243180 0.544963410 C13 C 0.327414130 -0.290110250 0.500490080 C14 C 0.269408130 -0.224448230 0.410045900 C15 C 0.310083130 -0.227604270 0.370269660 C16 C 0.291017730 -0.253177880 0.329075440 C17 C 0.230825200 -0.276690480 0.325619710 C18 C 0.189635650 -0.273675760 0.365508570 C19 C 0.211919840 -0.246286870 0.408106270 C20 C 0.364039570 -0.180126020 0.431812720 C21 C 0.368028600 -0.200462240 0.383597610 C22 C 0.420558820 -0.192498270 0.358869320 C23 C 0.471312790 -0.164028970 0.380927780 C24 C 0.467632260 -0.143446080 0.429443340 C25 C 0.411279720 -0.152909150 0.453958980 C26 C 0.517051710 -0.115920410 0.450470730 C27 C 0.573494890 -0.106108450 0.426641200 C28 C 0.525564030 -0.154803420 0.357569590 C29 C 0.131434180 -0.296586410 0.361789710 C30 C 0.108450340 -0.323996490 0.319696310 C31 C 0.209150370 -0.303058350 0.284804710 C32 C 0.206048510 0.014978720 0.444159250 C33 C 0.174540550 0.064318300 0.466083230 C34 C 0.175780660 0.002412310 0.538697420 C35 C 0.349394780 -0.378462710 0.551257610 C36 C 0.347423400 -0.410158590 0.595244410 C37 C 0.293404620 -0.320421600 0.626577340 H1 H 0.209918500 -0.103110950 0.578722840 H2 H 0.265245700 -0.082053760 0.408296660 H3 H 0.248592690 -0.209251060 0.607617470 H4 H 0.349167830 -0.312507290 0.471015790 H5 H 0.320682770 -0.256099230 0.298687800 H6 H 0.181838850 -0.243636510 0.438216260 H7 H 0.424718450 -0.207366360 0.322615730 H8 H 0.407704600 -0.137857690 0.490166510 H9 H 0.236708200 -0.307212320 0.253403520 H10 H 0.100419450 -0.294572320 0.391269740 H11 H 0.514788830 -0.100434000 0.486562120 H12 H 0.532311970 -0.168693260 0.321380480 H13 H 0.612135350 -0.121306770 0.361813500 H14 H 0.136815260 -0.344043140 0.252510960 H15 H 0.315813320 -0.397740210 0.662666630 H16 H 0.272377290 -0.300761660 0.657476860 H17 H 0.371380020 -0.401909170 0.522470110 H18 H 0.139109620 0.087230400 0.530650530 H19 H 0.162488250 0.000843190 0.575375770 H20 H 0.217354510 0.020874840 0.407388220 N1 N 0.152313650 -0.324808820 0.282547380 N2 N 0.572573280 -0.127886820 0.379190780 N3 N 0.161385870 0.052796290 0.514595030 N4 N 0.317625560 -0.375990250 0.631319540 O1 O 0.619831520 -0.082490380 0.441505400 O2 O 0.058285160 -0.345591550 0.312368380 O3 O 0.158512000 0.112537610 0.448911730 O4 O 0.367269820 -0.460395950 0.604875830 #END data_SH1_01864 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 15.2155 _cell_length_b 9.3843 _cell_length_c 24.1574 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392343150 0.432404260 0.558462840 C2 C 0.422758500 0.521819390 0.608033670 C3 C 0.512834390 0.488344940 0.621791410 C4 C 0.553145870 0.556186180 0.664898030 C5 C 0.505799700 0.660034560 0.696155810 C6 C 0.415124290 0.694282560 0.682548430 C7 C 0.375666020 0.619829350 0.636754990 C8 C 0.474664850 0.344303370 0.545387260 C9 C 0.544620440 0.379653010 0.583428730 C10 C 0.624205260 0.313203060 0.579134490 C11 C 0.637721370 0.208947710 0.536931650 C12 C 0.567616450 0.172820660 0.498496750 C13 C 0.485014260 0.245855310 0.504776880 C14 C 0.311263210 0.340815250 0.570985250 C15 C 0.240814520 0.375199600 0.533172520 C16 C 0.162165670 0.305721380 0.537054540 C17 C 0.150120640 0.199245840 0.578592690 C18 C 0.220731660 0.164068170 0.616791690 C19 C 0.302298930 0.240341970 0.610972900 C20 C 0.360681910 0.522716800 0.509449560 C21 C 0.271074070 0.486588000 0.495493310 C22 C 0.229809900 0.554741690 0.452820560 C23 C 0.275693690 0.661568450 0.422220130 C24 C 0.365890900 0.698491500 0.436028280 C25 C 0.406402840 0.623562950 0.481337060 C26 C 0.409726500 0.802126230 0.406131350 C27 C 0.370503390 0.877834510 0.360919580 C28 C 0.237146440 0.733931560 0.378659080 C29 C 0.208380650 0.060766910 0.656866670 C30 C 0.127689480 -0.016246110 0.663296420 C31 C 0.071936860 0.125593100 0.584392670 C32 C 0.369863010 0.795017150 0.713090860 C33 C 0.408018780 0.870193230 0.758796530 C34 C 0.543327210 0.731913310 0.740188240 C35 C 0.581399930 0.071704070 0.457771530 C36 C 0.663134070 -0.002086630 0.450880290 C37 C 0.716904610 0.138409420 0.530686600 H1 H 0.620740100 0.532967830 0.676071120 H2 H 0.308096750 0.643995970 0.626005510 H3 H 0.677811800 0.337839780 0.607190230 H4 H 0.431974950 0.220286780 0.476488910 H5 H 0.108214380 0.329577070 0.509159470 H6 H 0.355693430 0.215537640 0.639098550 H7 H 0.162540440 0.529568670 0.441510560 H8 H 0.473640670 0.649679580 0.492222020 H9 H 0.015898130 0.144912470 0.557743140 H10 H 0.260512710 0.033773270 0.685499380 H11 H 0.476869590 0.830412620 0.416069720 H12 H 0.170237930 0.713273290 0.365545360 H13 H 0.253114780 0.886439030 0.318752230 H14 H 0.004945610 -0.027470590 0.627798370 H15 H 0.785996320 -0.010347120 0.486338670 H16 H 0.772658980 0.158637430 0.557470500 H17 H 0.529658970 0.044032550 0.428955560 H18 H 0.525242180 0.881226780 0.801062780 H19 H 0.610495740 0.713113540 0.753195490 H20 H 0.302353890 0.821300140 0.703307140 N1 N 0.062440250 0.025943180 0.623846430 N2 N 0.281866110 0.833958780 0.350595260 N3 N 0.497232170 0.829091030 0.768874270 N4 N 0.727783240 0.040812870 0.490605260 O1 O 0.402550710 0.970684200 0.331766420 O2 O 0.109350430 -0.108925760 0.696890110 O3 O 0.374690520 0.960609950 0.788529000 O4 O 0.682746030 -0.092672320 0.416717760 #END data_SH1_01865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.3062 _cell_length_b 14.2719 _cell_length_c 43.5044 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310769440 0.126497140 0.398169980 C2 C 0.205227320 0.085465490 0.393742480 C3 C 0.163986520 0.114940970 0.364581300 C4 C 0.070180480 0.086209010 0.355987940 C5 C 0.013371140 0.027058700 0.375958560 C6 C 0.054391960 -0.002892940 0.405343020 C7 C 0.153549590 0.029301850 0.413320360 C8 C 0.325385750 0.182547120 0.368425200 C9 C 0.237565920 0.174382140 0.349077720 C10 C 0.234673680 0.219090140 0.321328670 C11 C 0.318758490 0.273743900 0.311613200 C12 C 0.407402760 0.282281920 0.330964300 C13 C 0.406689730 0.233824030 0.359985320 C14 C 0.320699970 0.186357790 0.427289620 C15 C 0.398971870 0.149544170 0.446885190 C16 C 0.420422800 0.192519710 0.474163250 C17 C 0.365149450 0.273795410 0.483138670 C18 C 0.286271160 0.311248560 0.463532990 C19 C 0.266585460 0.263394080 0.435032680 C20 C 0.391753060 0.051595020 0.403224550 C21 C 0.442477810 0.067022160 0.432149890 C22 C 0.517682660 0.008033600 0.441222560 C23 C 0.545698610 -0.068711510 0.421988120 C24 C 0.494983980 -0.084674590 0.392844420 C25 C 0.416270920 -0.020516220 0.384337160 C26 C 0.522693380 -0.159219220 0.374390960 C27 C 0.600822910 -0.223799890 0.382470060 C28 C 0.621235260 -0.130588940 0.430030140 C29 C 0.233197600 0.390004670 0.472441290 C30 C 0.251706320 0.438562190 0.500714430 C31 C 0.383703180 0.320085020 0.510482830 C32 C -0.001260910 -0.060174010 0.424513970 C33 C -0.100047510 -0.092914440 0.416971700 C34 C -0.081911960 -0.004100750 0.368429440 C35 C 0.488432870 0.335381640 0.321335590 C36 C 0.490519960 0.384102320 0.292537860 C37 C 0.319903520 0.320465800 0.283766240 H1 H 0.037501530 0.107365660 0.334207400 H2 H 0.185358820 0.007666360 0.435143480 H3 H 0.169610830 0.214073780 0.306370720 H4 H 0.472143970 0.239391830 0.374721180 H5 H 0.478843740 0.166258760 0.489294550 H6 H 0.208023410 0.290317770 0.420118290 H7 H 0.556953500 0.018095630 0.462839480 H8 H 0.377622410 -0.031321810 0.362681190 H9 H 0.441061830 0.297060650 0.526472010 H10 H 0.174348190 0.418450880 0.458016870 H11 H 0.485427680 -0.171725800 0.352656410 H12 H 0.662959810 -0.123992320 0.451312610 H13 H 0.701429680 -0.247181270 0.417564240 H14 H 0.344627270 0.429860390 0.538416460 H15 H 0.400229320 0.405378800 0.254776030 H16 H 0.257123130 0.317983280 0.267919930 H17 H 0.554772760 0.342193510 0.335563520 H18 H -0.203396790 -0.082189910 0.381960490 H19 H -0.118269380 0.014759600 0.347015810 H20 H 0.028570820 -0.082871660 0.446432990 N1 N 0.330537350 0.396401600 0.518344860 N2 N 0.646018790 -0.202195660 0.411489980 N3 N -0.133658330 -0.059698630 0.387661740 N4 N 0.400045440 0.371379220 0.275209130 O1 O 0.631514890 -0.291612720 0.368124160 O2 O 0.209951840 0.508195470 0.510905520 O3 O -0.155797740 -0.143315140 0.431961920 O4 O 0.557316240 0.432684820 0.281706480 #END data_SH1_01866 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 23.2492 _cell_length_b 13.3565 _cell_length_c 30.7863 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578376050 0.758236110 0.886449290 C2 C 0.578715260 0.827840610 0.926070930 C3 C 0.613420880 0.915340950 0.917437810 C4 C 0.619598440 0.987442580 0.948557480 C5 C 0.591618890 0.975760170 0.989533780 C6 C 0.556618180 0.887895510 0.998454430 C7 C 0.551475940 0.814116490 0.964588130 C8 C 0.616592820 0.815331870 0.854273410 C9 C 0.636611500 0.907684910 0.873472830 C10 C 0.671440280 0.970327590 0.850270690 C11 C 0.687857400 0.943988110 0.807062900 C12 C 0.667875740 0.851158970 0.787526640 C13 C 0.631272000 0.787760830 0.813332010 C14 C 0.600373740 0.652509130 0.896539500 C15 C 0.556992000 0.579021130 0.885922360 C16 C 0.567715490 0.479589060 0.892422340 C17 C 0.621909520 0.448907360 0.909716090 C18 C 0.665779850 0.522447940 0.920475110 C19 C 0.652350280 0.626252140 0.913022860 C20 C 0.517811130 0.737270230 0.868921450 C21 C 0.506435170 0.630923390 0.869012350 C22 C 0.454690630 0.595618190 0.854620120 C23 C 0.412075690 0.664313360 0.839544840 C24 C 0.423220220 0.771448870 0.839357270 C25 C 0.478412160 0.804814580 0.854842940 C26 C 0.381648550 0.837334790 0.824694340 C27 C 0.326481290 0.805542600 0.809168150 C28 C 0.358977930 0.632739910 0.824633110 C29 C 0.718123410 0.491933040 0.937203840 C30 C 0.732267120 0.388994530 0.944846260 C31 C 0.635075020 0.349318970 0.916945190 C32 C 0.529710950 0.877310650 1.038249550 C33 C 0.534326670 0.949920670 1.072344680 C34 C 0.596390290 1.046354910 1.022196360 C35 C 0.684026220 0.826365080 0.745655650 C36 C 0.720418690 0.888491710 0.719479710 C37 C 0.723010600 1.004555460 0.782110050 H1 H 0.645427720 1.053860570 0.942882740 H2 H 0.525544460 0.748101600 0.970659930 H3 H 0.687056610 1.040121650 0.863946560 H4 H 0.615957060 0.718231740 0.799299110 H5 H 0.535853170 0.422912110 0.884715880 H6 H 0.684542970 0.682153700 0.920858420 H7 H 0.445081650 0.516096890 0.854356750 H8 H 0.487486960 0.884449450 0.854935870 H9 H 0.604969790 0.289566720 0.909863870 H10 H 0.751070150 0.546061510 0.945316820 H11 H 0.389506280 0.917216370 0.824419640 H12 H 0.347022230 0.554353320 0.823630900 H13 H 0.280912820 0.675248430 0.799783170 H14 H 0.695685370 0.249483020 0.938440760 H15 H 0.763537030 1.022718510 0.723506620 H16 H 0.739867670 1.075002800 0.794062400 H17 H 0.669392890 0.757451770 0.730811570 H18 H 0.573328100 1.085509610 1.084174010 H19 H 0.621573610 1.114053560 1.018360930 H20 H 0.503562290 0.812205560 1.045220580 N1 N 0.686411050 0.322595580 0.933247460 N2 N 0.319693110 0.699036340 0.810644710 N3 N 0.569596560 1.033421100 1.060435400 N4 N 0.737765610 0.977910160 0.741547480 O1 O 0.286722150 0.856466170 0.795544830 O2 O 0.776712480 0.353480680 0.959378120 O3 O 0.512677710 0.948585420 1.108505740 O4 O 0.737384800 0.874412040 0.682418570 #END data_SH1_01867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0528 _cell_length_b 17.476 _cell_length_c 17.0581 _cell_angle_alpha 90.0 _cell_angle_beta 66.2968 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.893669540 0.039363770 0.322227730 C2 C 0.812309260 0.102418630 0.361191370 C3 C 0.756951070 0.116727280 0.307305250 C4 C 0.680642840 0.171018160 0.330192680 C5 C 0.656069880 0.213380480 0.407467330 C6 C 0.711454510 0.199289810 0.462024490 C7 C 0.791156870 0.141482730 0.435053780 C8 C 0.878858490 0.019199750 0.240343850 C9 C 0.797696370 0.065766190 0.233309210 C10 C 0.771729570 0.057089450 0.164772430 C11 C 0.825167160 0.001865740 0.100370650 C12 C 0.906939120 -0.045204670 0.107021990 C13 C 0.931359130 -0.033835450 0.180464840 C14 C 1.004575720 0.065059500 0.305297590 C15 C 1.048451470 0.016366390 0.350685080 C16 C 1.147111860 0.029236430 0.344474700 C17 C 1.206360920 0.090924530 0.292985910 C18 C 1.162714040 0.140166660 0.247116980 C19 C 1.058448530 0.124203560 0.255782280 C20 C 0.878916740 -0.029217830 0.382100600 C21 C 0.971504830 -0.041361260 0.397716850 C22 C 0.975092600 -0.099816950 0.449620830 C23 C 0.887003510 -0.148652350 0.488202410 C24 C 0.793550460 -0.136778760 0.472776880 C25 C 0.793722750 -0.074408470 0.417590750 C26 C 0.708665370 -0.184401350 0.510468150 C27 C 0.707040220 -0.246748880 0.565567170 C28 C 0.886346250 -0.208654220 0.541275900 C29 C 1.220761680 0.199749290 0.197420190 C30 C 1.324623670 0.216522540 0.188026490 C31 C 1.306553180 0.106550850 0.284393370 C32 C 0.687053850 0.240644310 0.536724910 C33 C 0.608002520 0.298388950 0.564610580 C34 C 0.579602030 0.268980970 0.433724940 C35 C 0.958199000 -0.098524440 0.044297600 C36 C 0.934983110 -0.110651490 -0.029237990 C37 C 0.802083690 -0.009323480 0.029669250 H1 H 0.637918050 0.182856100 0.290834860 H2 H 0.833271890 0.130192250 0.474939740 H3 H 0.711061210 0.091353510 0.157990480 H4 H 0.992127020 -0.068422450 0.186498380 H5 H 1.181852790 -0.006504150 0.377927700 H6 H 1.024614970 0.160330840 0.222044800 H7 H 1.043701630 -0.110147950 0.462371970 H8 H 0.724708060 -0.064693540 0.405348890 H9 H 1.345154090 0.072818840 0.316261420 H10 H 1.189009090 0.236733000 0.163016000 H11 H 0.638729500 -0.176059330 0.499407690 H12 H 0.952568740 -0.221649610 0.556268530 H13 H 0.802568800 -0.297493860 0.615521800 H14 H 1.433832380 0.175999450 0.229594290 H15 H 0.836203690 -0.069499570 -0.081513370 H16 H 0.742339860 0.023209150 0.019553880 H17 H 1.019177880 -0.133846730 0.048634630 H18 H 0.501987930 0.348584130 0.525468830 H19 H 0.534488220 0.283212530 0.397039570 H20 H 0.727800660 0.230603300 0.577788780 N1 N 1.360499340 0.164965630 0.235517850 N2 N 0.802373050 -0.253684360 0.576722820 N3 N 0.558120440 0.307961820 0.506729540 N4 N 0.853610480 -0.061695310 -0.029932380 O1 O 0.637113230 -0.292206570 0.602131940 O2 O 1.382850660 0.267199150 0.146248570 O3 O 0.579930300 0.338226530 0.628833100 O4 O 0.974759170 -0.155693120 -0.088243050 #END data_SH1_01868 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8511 _cell_length_b 14.9938 _cell_length_c 21.9341 _cell_angle_alpha 90.0 _cell_angle_beta 37.1219 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104306490 0.477644330 0.602732850 C2 C 0.198264280 0.452442370 0.597087590 C3 C 0.134066980 0.463528330 0.694685510 C4 C 0.200436830 0.444691800 0.706618730 C5 C 0.333235410 0.414086390 0.622255460 C6 C 0.398485930 0.402766030 0.523798420 C7 C 0.324264930 0.423510860 0.515206010 C8 C -0.020385310 0.504304710 0.713968130 C9 C 0.000177800 0.495279640 0.766257050 C10 C -0.098881090 0.515670510 0.866620720 C11 C -0.222450950 0.545849400 0.919298490 C12 C -0.243862360 0.555096030 0.867166600 C13 C -0.136363690 0.532769820 0.761435720 C14 C 0.157617280 0.552094750 0.528989750 C15 C 0.164789010 0.521891610 0.462133090 C16 C 0.209864460 0.577991450 0.390124580 C17 C 0.249682860 0.666377310 0.381438110 C18 C 0.242729740 0.697240910 0.448468710 C19 C 0.194548670 0.635553490 0.523042450 C20 C 0.081755250 0.401717660 0.570872110 C21 C 0.118340620 0.429809360 0.487776530 C22 C 0.106030840 0.372133940 0.447447980 C23 C 0.056942430 0.284199970 0.487843460 C24 C 0.019921680 0.255458750 0.571472840 C25 C 0.034741360 0.318751060 0.611266740 C26 C -0.027498010 0.170144280 0.610022020 C27 C -0.042920600 0.106235980 0.571413890 C28 C 0.042486180 0.223091850 0.449950520 C29 C 0.281529070 0.782972830 0.439420660 C30 C 0.329740910 0.845300040 0.365682860 C31 C 0.296035770 0.725952030 0.309974870 C32 C 0.527129480 0.373095380 0.442586640 C33 C 0.602560910 0.352124530 0.449674350 C34 C 0.405056850 0.394051460 0.630016590 C35 C -0.363918020 0.584372490 0.918896180 C36 C -0.472031970 0.606903490 1.024098860 C37 C -0.326087610 0.567409130 1.020850820 H1 H 0.154446910 0.452465060 0.779128490 H2 H 0.371323930 0.415460920 0.442359320 H3 H -0.085941210 0.509458100 0.907629650 H4 H -0.150530970 0.539260950 0.721316580 H5 H 0.216215450 0.556926240 0.338982710 H6 H 0.188687280 0.657401140 0.573682430 H7 H 0.132826100 0.391599600 0.385019780 H8 H 0.007610860 0.298491840 0.673646990 H9 H 0.304494570 0.708612600 0.256990770 H10 H 0.276736000 0.806606440 0.488936820 H11 H -0.055328600 0.148083510 0.672255760 H12 H 0.067644950 0.238810660 0.387747490 H13 H -0.014182420 0.096472670 0.461184700 H14 H 0.366656310 0.851899320 0.250938100 H15 H -0.516639470 0.611283990 1.142883340 H16 H -0.318805670 0.562505310 1.065566340 H17 H -0.380877060 0.591486950 0.880806300 H18 H 0.581714010 0.350866940 0.555758640 H19 H 0.364259700 0.400547210 0.700432770 H20 H 0.576605520 0.364439810 0.368984410 N1 N 0.332815160 0.808708710 0.303511660 N2 N -0.003929790 0.140801900 0.489415600 N3 N 0.529847870 0.365386750 0.549385140 N4 N -0.441272790 0.595626040 1.068498050 O1 O -0.083451040 0.029641220 0.599177800 O2 O 0.366543120 0.922068150 0.350754920 O3 O 0.715930950 0.325608080 0.383650290 O4 O -0.581648810 0.633253970 1.077273790 #END data_SH1_01869 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.5807 _cell_length_b 14.2307 _cell_length_c 34.5079 _cell_angle_alpha 90.0 _cell_angle_beta 30.0174 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168632050 0.841671230 0.789650870 C2 C 0.316395870 0.891082260 0.712555820 C3 C 0.420087100 0.895423750 0.699240190 C4 C 0.559216210 0.936803260 0.633578270 C5 C 0.601289110 0.975605170 0.578396240 C6 C 0.497520170 0.971491170 0.591405540 C7 C 0.352316000 0.927141820 0.661483830 C8 C 0.199021170 0.818267190 0.818932660 C9 C 0.348219150 0.850831200 0.764375610 C10 C 0.398551840 0.837110850 0.779191240 C11 C 0.303018120 0.790517400 0.848723580 C12 C 0.152716820 0.757551100 0.903902590 C13 C 0.105037610 0.773741950 0.885589590 C14 C 0.026567450 0.902415790 0.846254280 C15 C -0.079289590 0.855385470 0.867476090 C16 C -0.214097510 0.897362940 0.917626570 C17 C -0.249530570 0.987718700 0.948820960 C18 C -0.143546330 1.035473600 0.927728670 C19 C -0.003075310 0.988259120 0.874677540 C20 C 0.132567200 0.754919500 0.780841330 C21 C -0.014380070 0.765069780 0.827419310 C22 C -0.068988550 0.695456800 0.828075480 C23 C 0.019872880 0.612890830 0.782559320 C24 C 0.167870240 0.602183100 0.735539540 C25 C 0.220233680 0.677530670 0.736868580 C26 C 0.253020510 0.521939250 0.691662310 C27 C 0.202818930 0.446229360 0.689595490 C28 C -0.029778710 0.540272340 0.781028880 C29 C -0.178979700 1.122965830 0.958276630 C30 C -0.318173990 1.171049790 1.011136190 C31 C -0.384268840 1.033435600 0.999809780 C32 C 0.539385190 1.009294890 0.537596090 C33 C 0.683362460 1.053702330 0.467535670 C34 C 0.740587900 1.018297910 0.510975040 C35 C 0.061107490 0.712500250 0.971065460 C36 C 0.106582830 0.695758130 0.990282850 C37 C 0.348145480 0.774761570 0.866652690 H1 H 0.639157190 0.940967830 0.622214980 H2 H 0.273467610 0.923422970 0.672157200 H3 H 0.510135070 0.860894810 0.739152510 H4 H -0.006696780 0.749646350 0.926062720 H5 H -0.295542310 0.863522230 0.934483840 H6 H 0.077353460 1.022809340 0.858283030 H7 H -0.179002650 0.701369470 0.862563840 H8 H 0.330330750 0.670766200 0.702168280 H9 H -0.469715550 1.003054800 1.018662890 H10 H -0.100896180 1.159108600 0.942958350 H11 H 0.363315580 0.513269650 0.656463270 H12 H -0.138519310 0.542328230 0.814253940 H13 H 0.018958590 0.410561770 0.736883170 H14 H -0.513593330 1.151392330 1.065567830 H15 H 0.289895160 0.719500490 0.945157170 H16 H 0.458171010 0.796946710 0.828893180 H17 H -0.050950210 0.687690450 1.012516590 H18 H 0.879434300 1.085356430 0.410847930 H19 H 0.824806930 1.024468230 0.496604370 H20 H 0.463003160 1.006601040 0.546717540 N1 N -0.414632700 1.118418570 1.028259150 N2 N 0.056211790 0.463402690 0.737663660 N3 N 0.777159750 1.054214100 0.460078340 N4 N 0.255923160 0.730730860 0.932486380 O1 O 0.267709870 0.372607550 0.653324350 O2 O -0.361392830 1.247836190 1.041587010 O3 O 0.732368890 1.089267690 0.416207460 O4 O 0.035906780 0.657046310 1.047427100 #END data_SH1_01870 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.196 _cell_length_b 27.9765 _cell_length_c 15.089 _cell_angle_alpha 90.0 _cell_angle_beta 123.2034 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.336982410 0.892447070 0.204225090 C2 C 0.465325580 0.867970410 0.288197420 C3 C 0.576186260 0.893587150 0.301327800 C4 C 0.700565860 0.877806620 0.372611130 C5 C 0.720171430 0.835962830 0.433828170 C6 C 0.609064530 0.809996830 0.421044610 C7 C 0.480039490 0.828096260 0.344912650 C8 C 0.386395740 0.934771570 0.170810620 C9 C 0.527855660 0.934493510 0.229453230 C10 C 0.592518560 0.969255890 0.211933800 C11 C 0.519578230 1.005740460 0.135537810 C12 C 0.377184050 1.006249420 0.076215840 C13 C 0.313753290 0.968825820 0.097611870 C14 C 0.243737540 0.859441170 0.111869600 C15 C 0.119296140 0.856089920 0.102034310 C16 C 0.021481900 0.828371530 0.024413800 C17 C 0.043011720 0.802830780 -0.046684200 C18 C 0.168003210 0.806034830 -0.037268580 C19 C 0.267853670 0.835713190 0.045839680 C20 C 0.252481990 0.907599060 0.246048520 C21 C 0.124652030 0.885577270 0.184199130 C22 C 0.033453710 0.894290900 0.208100570 C23 C 0.065243640 0.925201290 0.294340200 C24 C 0.193699270 0.947492940 0.356939880 C25 C 0.286272790 0.937163740 0.328518550 C26 C 0.223485800 0.977366860 0.440306110 C27 C 0.132662620 0.988065930 0.469779170 C28 C -0.023237340 0.935262650 0.322044590 C29 C 0.187830450 0.781155860 -0.106541660 C30 C 0.089657380 0.751445150 -0.189718650 C31 C -0.052503810 0.774268800 -0.126682300 C32 C 0.629138880 0.769509240 0.480720300 C33 C 0.756783250 0.750957910 0.556851910 C34 C 0.843852140 0.818395600 0.507079400 C35 C 0.307484420 1.041749790 0.002414530 C36 C 0.368877090 1.079279650 -0.019959330 C37 C 0.579923010 1.041781950 0.114613500 H1 H 0.785474920 0.896403790 0.383966060 H2 H 0.396014690 0.809195870 0.334316090 H3 H 0.698703150 0.969850220 0.254934950 H4 H 0.207620050 0.968628220 0.054124550 H5 H -0.072867830 0.825251730 0.015352430 H6 H 0.361696650 0.838530230 0.054070880 H7 H -0.063252250 0.878192170 0.162873910 H8 H 0.382552350 0.953474500 0.374311990 H9 H -0.148435340 0.769819930 -0.139468720 H10 H 0.280491770 0.783298220 -0.100222770 H11 H 0.318805890 0.994137740 0.487400590 H12 H -0.121083050 0.920219260 0.279767850 H13 H -0.056088700 0.971638180 0.423315540 H14 H -0.100069040 0.729803700 -0.250804680 H15 H 0.553862560 1.101912860 0.027486490 H16 H 0.685507700 1.044167930 0.155078550 H17 H 0.201481350 1.042456610 -0.042163930 H18 H 0.950348970 0.766332260 0.617057220 H19 H 0.932081050 0.835471180 0.521736550 H20 H 0.547122360 0.749920890 0.471822020 N1 N -0.029553560 0.750645370 -0.192439800 N2 N 0.009323290 0.964471820 0.403572330 N3 N 0.859403880 0.778945400 0.563579120 N4 N 0.508849550 1.075654170 0.042315860 O1 O 0.147934570 1.013700720 0.541282520 O2 O 0.096006510 0.727978260 -0.255066680 O3 O 0.786221570 0.715804240 0.613619350 O4 O 0.317824510 1.112255840 -0.082882300 #END data_SH1_01871 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 26.9914 _cell_length_b 15.5159 _cell_length_c 40.7101 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.802888750 0.443520150 0.515628150 C2 C 0.777836680 0.413231790 0.483844750 C3 C 0.806981640 0.438423330 0.455666470 C4 C 0.791327340 0.417798910 0.424741380 C5 C 0.746116210 0.371341520 0.420475850 C6 C 0.716588780 0.345768530 0.448721380 C7 C 0.734705700 0.369052160 0.480775050 C8 C 0.849446580 0.488695120 0.502589540 C9 C 0.850832430 0.484626980 0.467144530 C10 C 0.889358930 0.521086870 0.450401710 C11 C 0.928113570 0.563087230 0.468115410 C12 C 0.926967410 0.567434810 0.503790930 C13 C 0.885565780 0.528030970 0.520265840 C14 C 0.769918930 0.502395880 0.536554880 C15 C 0.763246780 0.466090260 0.568936110 C16 C 0.734993890 0.508343250 0.591644420 C17 C 0.712190200 0.588361070 0.583183820 C18 C 0.718743710 0.625295790 0.550641350 C19 C 0.748852480 0.578242260 0.527612190 C20 C 0.814345820 0.369737820 0.539521120 C21 C 0.790449400 0.384857480 0.570752120 C22 C 0.795805420 0.326739770 0.595704690 C23 C 0.825077520 0.251208120 0.590720150 C24 C 0.849239710 0.235560950 0.559353890 C25 C 0.842442570 0.298766950 0.533861950 C26 C 0.877502230 0.162195880 0.554783870 C27 C 0.884688640 0.098576040 0.579856100 C28 C 0.831746760 0.190250500 0.615106200 C29 C 0.696498320 0.702831590 0.542700830 C30 C 0.666407760 0.750579050 0.565285480 C31 C 0.683231500 0.633875260 0.605193780 C32 C 0.672856680 0.300799320 0.444317030 C33 C 0.654232700 0.277061450 0.412616190 C34 C 0.728513650 0.348786910 0.389753140 C35 C 0.964691400 0.608259360 0.520708070 C36 C 1.006184230 0.647837060 0.504742150 C37 C 0.967977790 0.601067350 0.452434860 H1 H 0.812538810 0.435971080 0.403175210 H2 H 0.713175090 0.350514960 0.502124590 H3 H 0.891271270 0.518912990 0.423783110 H4 H 0.884085080 0.530642410 0.546865320 H5 H 0.729403800 0.482442270 0.616132340 H6 H 0.754149590 0.604796400 0.503224970 H7 H 0.778242070 0.336594280 0.619392980 H8 H 0.860189020 0.288178800 0.510308370 H9 H 0.676377240 0.611158500 0.629952090 H10 H 0.701143560 0.730882040 0.518549900 H11 H 0.895642020 0.149934260 0.531533840 H12 H 0.815117870 0.196693980 0.639210310 H13 H 0.864160000 0.075462970 0.627732440 H14 H 0.641072500 0.741909960 0.612845190 H15 H 1.032974020 0.667798000 0.458034120 H16 H 0.971829380 0.600889490 0.425938460 H17 H 0.964194350 0.611856570 0.547261040 H18 H 0.673241050 0.288819860 0.363870490 H19 H 0.748112110 0.365198490 0.367378640 H20 H 0.650602980 0.281456270 0.465173850 N1 N 0.662227850 0.709011580 0.596568910 N2 N 0.859479640 0.119779150 0.609733520 N3 N 0.685854040 0.305072000 0.386466220 N4 N 1.003917040 0.640139000 0.469721530 O1 O 0.908642890 0.031830440 0.578642150 O2 O 0.645066010 0.819130120 0.561047680 O3 O 0.616405020 0.237692010 0.405782920 O4 O 1.041389750 0.685405010 0.517025130 #END data_SH1_01872 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.2122 _cell_length_b 20.6669 _cell_length_c 34.1134 _cell_angle_alpha 90.0 _cell_angle_beta 67.7943 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356649790 0.536169550 0.904218850 C2 C 0.313369340 0.470064700 0.897263810 C3 C 0.233585880 0.478041330 0.878086660 C4 C 0.184434040 0.425031830 0.869112450 C5 C 0.212354680 0.361908820 0.878787430 C6 C 0.292584950 0.353505860 0.898088240 C7 C 0.342015140 0.410898200 0.906907420 C8 C 0.293061140 0.582739970 0.886967330 C9 C 0.221155640 0.547035780 0.871779160 C10 C 0.156649540 0.579272800 0.855010490 C11 C 0.160783600 0.648256730 0.852603800 C12 C 0.232955240 0.684515920 0.867828040 C13 C 0.299234030 0.648271980 0.885216630 C14 C 0.339133620 0.549117220 0.950603970 C15 C 0.442500530 0.561711480 0.954494740 C16 C 0.445647280 0.574492230 0.993305160 C17 C 0.346412220 0.575321980 1.029867580 C18 C 0.242072260 0.562695010 1.026193850 C19 C 0.243184550 0.549482400 0.984599130 C20 C 0.481048160 0.542740080 0.882036980 C21 C 0.529400380 0.557804220 0.912509020 C22 C 0.639920450 0.565755320 0.899443750 C23 C 0.707081310 0.559089570 0.855616760 C24 C 0.658993100 0.543934560 0.824765700 C25 C 0.542161290 0.536043050 0.840150200 C26 C 0.724781160 0.537576070 0.782395390 C27 C 0.841177950 0.545248110 0.766492180 C28 C 0.819349390 0.566605510 0.840639490 C29 C 0.146442710 0.563620290 1.061804350 C30 C 0.143710300 0.576666610 1.103452980 C31 C 0.344794120 0.587987590 1.069906980 C32 C 0.319025270 0.292157600 0.907333910 C33 C 0.270703600 0.234483080 0.898792560 C34 C 0.165165570 0.306592360 0.870395800 C35 C 0.236337570 0.751317690 0.865346280 C36 C 0.170999020 0.788219480 0.848148570 C37 C 0.097319710 0.683352220 0.835941050 H1 H 0.124253550 0.429718060 0.854712960 H2 H 0.402028240 0.405565930 0.921294420 H3 H 0.101948900 0.553588820 0.843382940 H4 H 0.353545460 0.674496530 0.896727840 H5 H 0.522224630 0.584104320 0.997077790 H6 H 0.166143230 0.539949080 0.981250050 H7 H 0.678247290 0.577087180 0.921696590 H8 H 0.504862490 0.524736940 0.817598420 H9 H 0.418664300 0.597913360 1.075567070 H10 H 0.068353780 0.554290740 1.059416310 H11 H 0.689815090 0.526302760 0.759174530 H12 H 0.862018400 0.577922730 0.861376070 H13 H 0.962703360 0.565630710 0.788545260 H14 H 0.249802740 0.597777950 1.132956070 H15 H 0.056092110 0.773544460 0.821817300 H16 H 0.041287860 0.660316290 0.823877230 H17 H 0.289766690 0.778766880 0.876587530 H18 H 0.158004070 0.207562630 0.873579080 H19 H 0.104672530 0.308331630 0.856066230 H20 H 0.378634520 0.285367670 0.921698830 N1 N 0.250222690 0.588460450 1.103748810 N2 N 0.880533260 0.560050260 0.799235680 N3 N 0.192977640 0.247814940 0.879835840 N4 N 0.102880470 0.748230520 0.834065720 O1 O 0.907046800 0.540798280 0.730058770 O2 O 0.064847370 0.578735480 1.136942330 O3 O 0.287540380 0.178216890 0.905522720 O4 O 0.167146470 0.846857220 0.844368710 #END data_SH1_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 25.5694 _cell_length_b 19.8884 _cell_length_c 14.3434 _cell_angle_alpha 90.0 _cell_angle_beta 109.6695 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316360410 1.134163640 0.738180400 C2 C 0.352624230 1.075019970 0.791605740 C3 C 0.373714170 1.086968300 0.897099310 C4 C 0.407123300 1.040360370 0.958954470 C5 C 0.421010020 0.979968760 0.918759120 C6 C 0.399935540 0.967596970 0.812658970 C7 C 0.364896000 1.018270560 0.750685800 C8 C 0.318997380 1.181155850 0.824428030 C9 C 0.353120420 1.151956690 0.917198370 C10 C 0.361082820 1.185644540 1.003886000 C11 C 0.335530470 1.249685490 1.002171960 C12 C 0.301132320 1.279386940 0.909079930 C13 C 0.294053520 1.241867750 0.819829000 C14 C 0.336808800 1.167122470 0.660081390 C15 C 0.293739600 1.165288120 0.564143440 C16 C 0.303246060 1.192077340 0.483619270 C17 C 0.355857280 1.221805810 0.494897860 C18 C 0.399401330 1.223837770 0.591229950 C19 C 0.387299440 1.194923010 0.673707470 C20 C 0.257010250 1.113337590 0.676602610 C21 C 0.244876790 1.132351560 0.574259050 C22 C 0.194009720 1.118443380 0.506230180 C23 C 0.153064900 1.085093590 0.536869030 C24 C 0.164979070 1.065806590 0.639747610 C25 C 0.219187700 1.081609650 0.708506040 C26 C 0.125030860 1.033519350 0.668635690 C27 C 0.070864890 1.017370200 0.601288760 C28 C 0.100921370 1.069768440 0.471185250 C29 C 0.450204590 1.252752120 0.601343400 C30 C 0.463015550 1.281769910 0.520139410 C31 C 0.367738110 1.249670170 0.415970790 C32 C 0.413642610 0.908945180 0.774496520 C33 C 0.448450660 0.857947110 0.834988700 C34 C 0.454647120 0.931103120 0.977890210 C35 C 0.276572380 1.341435280 0.908247770 C36 C 0.283138290 1.379514860 0.996292660 C37 C 0.342173390 1.285977900 1.087640540 H1 H 0.423500580 1.048133490 1.038454900 H2 H 0.348794740 1.009903110 0.671380300 H3 H 0.386520150 1.164807860 1.074541160 H4 H 0.268542960 1.263230830 0.749712030 H5 H 0.271589110 1.191332870 0.410760150 H6 H 0.419275020 1.195976000 0.746112930 H7 H 0.183860420 1.132196200 0.428919610 H8 H 0.228811370 1.067612560 0.785539300 H9 H 0.337763280 1.250359800 0.341634010 H10 H 0.482892780 1.254528160 0.672714080 H11 H 0.133473940 1.018947240 0.745022330 H12 H 0.088495060 1.082273600 0.393213720 H13 H 0.025124640 1.027317390 0.453441590 H14 H 0.425939000 1.297597060 0.370507020 H15 H 0.322736630 1.372348440 1.146800910 H16 H 0.367078880 1.267686580 1.160178070 H17 H 0.250893650 1.363988500 0.839363250 H18 H 0.491702930 0.839245440 0.981932000 H19 H 0.472156360 0.936147810 1.057644650 H20 H 0.398176700 0.899243080 0.695640790 N1 N 0.417595520 1.277309210 0.428729500 N2 N 0.063210550 1.038352780 0.502060580 N3 N 0.467036090 0.874768010 0.938065700 N4 N 0.317638470 1.346110480 1.083837220 O1 O 0.032542830 0.989196210 0.618200570 O2 O 0.506069130 1.308460640 0.520212140 O3 O 0.463241500 0.804572070 0.809757730 O4 O 0.263625320 1.434368140 1.004535430 #END data_SH1_01874 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2875 _cell_length_b 25.5672 _cell_length_c 26.675 _cell_angle_alpha 90.0 _cell_angle_beta 82.3489 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351923490 1.127582160 0.422621810 C2 C 0.340300550 1.077632070 0.391940400 C3 C 0.446903220 1.059699210 0.368978110 C4 C 0.455451010 1.015576460 0.339842200 C5 C 0.358632780 0.987407090 0.332263580 C6 C 0.251061470 1.005220350 0.355256410 C7 C 0.246502680 1.051919350 0.385615510 C8 C 0.476537780 1.136255400 0.414725500 C9 C 0.530326550 1.095594130 0.382932850 C10 C 0.641947760 1.095820890 0.371040700 C11 C 0.704861560 1.136378620 0.390188600 C12 C 0.651289550 1.177432350 0.422208190 C13 C 0.533511080 1.175422450 0.433617680 C14 C 0.287141490 1.174009030 0.405360850 C15 C 0.210115880 1.193286050 0.446905700 C16 C 0.143749560 1.234739410 0.439762510 C17 C 0.151025710 1.258800790 0.391123610 C18 C 0.228360740 1.239613050 0.349133660 C19 C 0.296419180 1.195839360 0.358626720 C20 C 0.303695830 1.122420380 0.478462480 C21 C 0.220249670 1.161695350 0.491667980 C22 C 0.166399500 1.164115720 0.539832050 C23 C 0.193057980 1.127682890 0.576899180 C24 C 0.276952410 1.088047330 0.563884700 C25 C 0.331283640 1.087156120 0.512630550 C26 C 0.302130290 1.052946240 0.600070180 C27 C 0.248949460 1.053222350 0.651257300 C28 C 0.141164940 1.128331440 0.626192040 C29 C 0.234754060 1.263200960 0.302181380 C30 C 0.167707700 1.306790340 0.292010800 C31 C 0.085892310 1.300861730 0.381762780 C32 C 0.157813310 0.977652550 0.347670850 C33 C 0.160716150 0.931107450 0.317585570 C34 C 0.362462200 0.942526540 0.303144180 C35 C 0.712991360 1.216527800 0.440557080 C36 C 0.830251640 1.219179860 0.429612240 C37 C 0.818010750 1.138531940 0.379362900 H1 H 0.534547890 1.001290460 0.322177310 H2 H 0.166985060 1.065785170 0.403062120 H3 H 0.684325360 1.065731320 0.347237670 H4 H 0.492144730 1.205712550 0.457437980 H5 H 0.085210630 1.249958610 0.470345940 H6 H 0.354568740 1.180995780 0.327759520 H7 H 0.103401010 1.193239590 0.550712690 H8 H 0.394082490 1.057872670 0.502238570 H9 H 0.026084470 1.317680970 0.410827350 H10 H 0.292038490 1.249225340 0.270678370 H11 H 0.364435290 1.023292920 0.590778070 H12 H 0.077705210 1.156487630 0.639181550 H13 H 0.129449710 1.094331870 0.696296160 H14 H 0.046451710 1.353526050 0.329110520 H15 H 0.957970760 1.178417560 0.389768950 H16 H 0.864633790 1.109585240 0.355825480 H17 H 0.673928910 1.247266640 0.464418170 H18 H 0.273631250 0.883973010 0.275266490 H19 H 0.439041380 0.926468860 0.284618920 H20 H 0.077354850 0.990573550 0.364613110 N1 N 0.094487890 1.322735690 0.335628300 N2 N 0.167886830 1.093574980 0.660279090 N3 N 0.270056920 0.916811140 0.296654950 N4 N 0.875121230 1.177142380 0.397897600 O1 O 0.264246500 1.024402170 0.686185210 O2 O 0.166145560 1.330587480 0.252391120 O3 O 0.084374780 0.903730370 0.308304210 O4 O 0.892845320 1.251578790 0.443577470 #END data_SH1_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 27.6181 _cell_length_b 8.8148 _cell_length_c 45.152 _cell_angle_alpha 90.0 _cell_angle_beta 140.8485 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170753530 0.217998930 0.614155670 C2 C 0.208318260 0.344748500 0.650169260 C3 C 0.283762220 0.298719850 0.695667010 C4 C 0.327467800 0.395135970 0.733013530 C5 C 0.298167370 0.541201500 0.726792080 C6 C 0.222287130 0.588310950 0.681102430 C7 C 0.178539870 0.482556550 0.642891260 C8 C 0.232799900 0.094689330 0.643946970 C9 C 0.298755390 0.145604420 0.691856350 C10 C 0.360986000 0.052840020 0.724493550 C11 C 0.360394530 -0.094263870 0.710972140 C12 C 0.294214050 -0.146278480 0.662817030 C13 C 0.230112740 -0.044244140 0.629781160 C14 C 0.093851670 0.164641560 0.590455380 C15 C 0.033652680 0.182304340 0.540185100 C16 C -0.039817960 0.141434390 0.512157430 C17 C -0.056636650 0.081332600 0.532819670 C18 C 0.003659160 0.063222140 0.583388570 C19 C 0.080101700 0.107986990 0.611362910 C20 C 0.148044400 0.267958740 0.572050470 C21 C 0.066836130 0.245574270 0.528915150 C22 C 0.034363630 0.282883870 0.486961560 C23 C 0.081076250 0.343959740 0.486043690 C24 C 0.162850840 0.366802120 0.529316670 C25 C 0.194264860 0.325657340 0.572587070 C26 C 0.207570610 0.426048210 0.528035140 C27 C 0.177340230 0.467668280 0.485321380 C28 C 0.051248240 0.383716010 0.444597210 C29 C -0.013245740 0.004890130 0.603041270 C30 C -0.088957210 -0.040262060 0.575777280 C31 C -0.129940480 0.038110510 0.506142090 C32 C 0.194452820 0.730015940 0.675459590 C33 C 0.237138160 0.836777850 0.713064310 C34 C 0.339902490 0.643293940 0.763354260 C35 C 0.294234690 -0.288951650 0.650090560 C36 C 0.357479690 -0.392063750 0.682468210 C37 C 0.421780170 -0.192809110 0.742538030 H1 H 0.384310330 0.363282550 0.767546060 H2 H 0.121832660 0.515742860 0.608563770 H3 H 0.411232890 0.088390870 0.760702660 H4 H 0.180254580 -0.081100820 0.593712190 H5 H -0.086063330 0.153574110 0.474306660 H6 H 0.125800970 0.095309070 0.649138450 H7 H -0.026486980 0.267174610 0.454071830 H8 H 0.255141540 0.341884780 0.605206410 H9 H -0.178292760 0.047645360 0.468244370 H10 H 0.031210800 -0.009061030 0.640639070 H11 H 0.268490490 0.443503650 0.560040050 H12 H -0.009021000 0.370558210 0.410747110 H13 H 0.074205160 0.469781480 0.414254830 H14 H -0.197975170 -0.049458520 0.506709540 H15 H 0.464874220 -0.401999840 0.752200580 H16 H 0.473393350 -0.163446310 0.779097380 H17 H 0.245269230 -0.328764530 0.614343280 H18 H 0.341874130 0.854018530 0.783473510 H19 H 0.396899800 0.617675870 0.798544690 H20 H 0.138052920 0.766195590 0.641602370 N1 N -0.144113110 -0.018101180 0.526519080 N2 N 0.096539090 0.440957720 0.444774450 N3 N 0.310905420 0.779958000 0.756495180 N4 N 0.419660710 -0.330551010 0.728844120 O1 O 0.211026540 0.520583180 0.479937360 O2 O -0.110530190 -0.092745870 0.589164060 O3 O 0.218591670 0.964065270 0.712238160 O4 O 0.363906780 -0.519768630 0.675293830 #END data_SH1_01876 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.3773 _cell_length_b 13.4721 _cell_length_c 11.358 _cell_angle_alpha 115.9137 _cell_angle_beta 74.9239 _cell_angle_gamma 114.0113 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265927140 0.637560910 0.625069070 C2 C 0.206183600 0.696215780 0.740203420 C3 C 0.179075480 0.769594000 0.706959380 C4 C 0.125343530 0.830302680 0.796002960 C5 C 0.096269190 0.820772570 0.921721120 C6 C 0.123280760 0.747084850 0.955869850 C7 C 0.179916980 0.684938030 0.858595170 C8 C 0.270038780 0.685283110 0.522543040 C9 C 0.218171040 0.762893670 0.573675640 C10 C 0.212741700 0.815319320 0.498037830 C11 C 0.258517440 0.792944110 0.368544600 C12 C 0.310848550 0.714933280 0.316424000 C13 C 0.314442650 0.661903990 0.400049460 C14 C 0.358673440 0.665456200 0.661916910 C15 C 0.372959630 0.558519550 0.636307130 C16 C 0.451660430 0.563304710 0.662276420 C17 C 0.519465520 0.674338870 0.714705470 C18 C 0.505561290 0.782333730 0.740723330 C19 C 0.421487470 0.772532370 0.711676490 C20 C 0.228794740 0.503278390 0.575637430 C21 C 0.293429110 0.459212450 0.583479700 C22 C 0.273863970 0.341294860 0.544181120 C23 C 0.189382590 0.262180600 0.495487760 C24 C 0.123999090 0.305892180 0.487308280 C25 C 0.147870590 0.430868410 0.529921050 C26 C 0.042372680 0.228513780 0.440013820 C27 C 0.017420910 0.103884600 0.397171660 C28 C 0.166047890 0.142047300 0.454415200 C29 C 0.571668070 0.889410620 0.791498540 C30 C 0.655746190 0.900913390 0.821036670 C31 C 0.600366830 0.684342490 0.742802990 C32 C 0.094754700 0.738482650 1.077903310 C33 C 0.038390940 0.799656650 1.175967690 C34 C 0.041867780 0.880243130 1.015582920 C35 C 0.354916650 0.693852140 0.190879300 C36 C 0.352125820 0.745815930 0.106226210 C37 C 0.255337520 0.843618480 0.287740040 H1 H 0.104046260 0.886007980 0.773443570 H2 H 0.200725110 0.629562690 0.882331930 H3 H 0.174226980 0.873964290 0.534141350 H4 H 0.353149060 0.603483230 0.362837530 H5 H 0.464042370 0.484268650 0.643925510 H6 H 0.409929130 0.852141600 0.730458230 H7 H 0.321251640 0.305970450 0.549082610 H8 H 0.099948320 0.465056930 0.524515580 H9 H 0.616403130 0.608518950 0.726486920 H10 H 0.561996570 0.970308800 0.811211680 H11 H -0.006764700 0.260133970 0.433523450 H12 H 0.210634020 0.101883090 0.457089700 H13 H 0.069554980 -0.018199140 0.379191400 H14 H 0.722018300 0.796455370 0.812366430 H15 H 0.296366910 0.858501820 0.107824360 H16 H 0.217990920 0.902816720 0.318542480 H17 H 0.394045970 0.635938070 0.151148150 H18 H -0.024309870 0.913530000 1.201219360 H19 H 0.018558550 0.937032700 0.998523310 H20 H 0.114470690 0.683880110 1.104306310 N1 N 0.662960280 0.789949410 0.792069240 N2 N 0.086090000 0.069669220 0.409051250 N3 N 0.015534470 0.869653790 1.133064270 N4 N 0.299053860 0.820990080 0.166327170 O1 O -0.052193150 0.027656370 0.353963920 O2 O 0.718590390 0.990077120 0.865786960 O3 O 0.009228040 0.798782310 1.286199200 O4 O 0.388063090 0.733768970 -0.005522000 #END data_SH1_01877 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1182 _cell_length_b 12.8256 _cell_length_c 37.3756 _cell_angle_alpha 90.0 _cell_angle_beta 63.523 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.982881480 0.712584410 0.108797720 C2 C 0.906940610 0.655231590 0.087013290 C3 C 0.966815130 0.551386580 0.076041110 C4 C 0.914539380 0.486583590 0.056259170 C5 C 0.800721860 0.522076290 0.046532980 C6 C 0.739922460 0.626491430 0.057481780 C7 C 0.798773860 0.691705950 0.078295880 C8 C 1.092506560 0.630404440 0.109091480 C9 C 1.080436350 0.536181370 0.089562620 C10 C 1.168541860 0.452591540 0.086488750 C11 C 1.272265280 0.458969790 0.102658200 C12 C 1.285031540 0.553549110 0.122354160 C13 C 1.189705830 0.639406270 0.124808410 C14 C 1.057106440 0.814730470 0.088363220 C15 C 0.997827370 0.901214860 0.115698790 C16 C 1.048797040 0.999910720 0.103532850 C17 C 1.160684760 1.016934150 0.063754240 C18 C 1.220875070 0.930266050 0.036077070 C19 C 1.163435060 0.827821830 0.050357030 C20 C 0.874933350 0.749970480 0.150724210 C21 C 0.886272470 0.861560790 0.153884180 C22 C 0.799403720 0.911264300 0.188898970 C23 C 0.697668230 0.852368120 0.222232970 C24 C 0.685649690 0.740033260 0.219273810 C25 C 0.779640350 0.691398070 0.181732880 C26 C 0.586744980 0.683732200 0.251736280 C27 C 0.492309860 0.730755490 0.289329780 C28 C 0.607076560 0.898621810 0.258371480 C29 C 1.329219090 0.947606400 -0.002381710 C30 C 1.387735870 1.048979560 -0.017129880 C31 C 1.216330280 1.115141850 0.049858020 C32 C 0.629725320 0.660095940 0.047915190 C33 C 0.569780830 0.596329100 0.027213830 C34 C 0.743730350 0.459815640 0.026543480 C35 C 1.385840020 0.558904290 0.137914770 C36 C 1.481618940 0.474285930 0.135758160 C37 C 1.364149670 0.376780500 0.100393440 H1 H 0.957654940 0.408235840 0.047683540 H2 H 0.754759600 0.769814710 0.086701410 H3 H 1.161632780 0.380931890 0.071965100 H4 H 1.197680720 0.710570940 0.139390590 H5 H 1.006090240 1.066190770 0.123484120 H6 H 1.206999990 0.762247750 0.030133670 H7 H 0.805799140 0.994997410 0.192042450 H8 H 0.772208530 0.607687950 0.178976460 H9 H 1.177899050 1.184096790 0.068426320 H10 H 1.374766540 0.883641190 -0.023215970 H11 H 0.576928900 0.600093450 0.249849200 H12 H 0.608682120 0.981816900 0.263226410 H13 H 0.446418890 0.875825100 0.315590580 H14 H 1.361706030 1.201080530 0.002359110 H15 H 1.527583670 0.324364220 0.114071440 H16 H 1.362116940 0.303441220 0.086249280 H17 H 1.396224550 0.628931500 0.152631970 H18 H 0.595577130 0.449102850 0.003128250 H19 H 0.782495280 0.381016150 0.017255700 H20 H 0.583709520 0.737661470 0.055927780 N1 N 1.321597820 1.128877180 0.012286210 N2 N 0.512365330 0.841298310 0.289233250 N3 N 0.636670010 0.495238010 0.017775400 N4 N 1.460697060 0.384944730 0.115870480 O1 O 0.401448470 0.689254090 0.319819710 O2 O 1.482683080 1.073512590 -0.050233680 O3 O 0.473131370 0.617480340 0.017255250 O4 O 1.574180960 0.470109870 0.148323680 #END data_SH1_01878 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 19.3834 _cell_length_b 17.3605 _cell_length_c 20.3129 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578050700 0.006748270 0.788349650 C2 C 0.633074110 -0.036357330 0.828184900 C3 C 0.603809160 -0.065611510 0.888636020 C4 C 0.644090900 -0.106025520 0.931667000 C5 C 0.715071300 -0.119100790 0.916538650 C6 C 0.744882600 -0.089834420 0.855788430 C7 C 0.700258670 -0.047622830 0.812108700 C8 C 0.514247730 -0.001014750 0.832508600 C9 C 0.531046750 -0.043974640 0.891281680 C10 C 0.481425940 -0.057656970 0.937579530 C11 C 0.413082850 -0.029310280 0.927510110 C12 C 0.395796420 0.013973070 0.868476930 C13 C 0.449927120 0.026835130 0.821215480 C14 C 0.597485170 0.090637800 0.773638480 C15 C 0.597921540 0.104063420 0.703443090 C16 C 0.613986240 0.175335490 0.679424590 C17 C 0.630276370 0.236254810 0.724023330 C18 C 0.629936690 0.223169550 0.794735480 C19 C 0.612675460 0.147054210 0.817527910 C20 C 0.567410390 -0.026285670 0.719061950 C21 C 0.579508180 0.032466410 0.670023740 C22 C 0.572824450 0.015275530 0.604711600 C23 C 0.553873680 -0.060897480 0.585318120 C24 C 0.541614100 -0.120326880 0.634396800 C25 C 0.549322760 -0.099268660 0.702548030 C26 C 0.523291780 -0.193919780 0.615083630 C27 C 0.515378270 -0.215957120 0.547512590 C28 C 0.546390870 -0.081490380 0.519939250 C29 C 0.645786220 0.282567390 0.837500250 C30 C 0.663093820 0.358680010 0.815743780 C31 C 0.646891450 0.309493990 0.702442340 C32 C 0.813686950 -0.102813060 0.841615820 C33 C 0.858892120 -0.144679400 0.884471190 C34 C 0.758203140 -0.159598770 0.958289590 C35 C 0.329446320 0.041162990 0.859205340 C36 C 0.274904900 0.028939260 0.905678300 C37 C 0.360862380 -0.041464050 0.972721830 H1 H 0.623356230 -0.128605310 0.977397830 H2 H 0.721595700 -0.025368640 0.766573440 H3 H 0.492717590 -0.089768490 0.982142840 H4 H 0.437989030 0.059000890 0.776895990 H5 H 0.614682100 0.186910460 0.626918670 H6 H 0.612166450 0.136223890 0.870100250 H7 H 0.581624960 0.058364190 0.566916120 H8 H 0.540378100 -0.142838130 0.739835260 H9 H 0.648395220 0.324363660 0.650649020 H10 H 0.645677310 0.273438420 0.890216850 H11 H 0.514051630 -0.238576670 0.651215890 H12 H 0.554518210 -0.040916610 0.480145650 H13 H 0.523166180 -0.168172500 0.455104210 H14 H 0.674113380 0.419185420 0.729269470 H15 H 0.259098590 -0.023298360 0.995354080 H16 H 0.369139040 -0.073079660 1.018038750 H17 H 0.316038990 0.073440910 0.815441910 H18 H 0.855998900 -0.200760070 0.973677510 H19 H 0.740351220 -0.183446100 1.004555410 H20 H 0.836385000 -0.081283420 0.796535450 N1 N 0.661997030 0.365716190 0.745511560 N2 N 0.528522910 -0.153594220 0.503108280 N3 N 0.824782690 -0.171031930 0.942808340 N4 N 0.297027830 -0.014136100 0.961970580 O1 O 0.499520340 -0.278672960 0.524789100 O2 O 0.677889280 0.415206730 0.848681200 O3 O 0.920020690 -0.159594470 0.877165780 O4 O 0.214851510 0.050049440 0.902774050 #END