data_mol10b_opt_14-QR-14-10362-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.025 _cell_length_b 5.231 _cell_length_c 28.9902 _cell_angle_alpha 90.0 _cell_angle_beta 105.5326 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.145774620000 0.122738480000 0.164009350000 1.000000000000 C2 C 0.031973270000 0.255189310000 0.124446470000 1.000000000000 C3 C -0.001446030000 0.184589340000 0.077058250000 1.000000000000 C4 C -0.117060410000 0.335612930000 0.042239560000 1.000000000000 C5 C -0.260793730000 0.417693620000 -0.035540200000 1.000000000000 C6 C -0.403160000000 0.494141360000 -0.114217720000 1.000000000000 C7 C -0.538951280000 0.552581870000 -0.194028970000 1.000000000000 C8 C -0.628189770000 0.778508840000 -0.185397120000 1.000000000000 C9 C -0.602554050000 0.861485770000 -0.139687870000 1.000000000000 C10 C -0.487696020000 0.721390230000 -0.101741650000 1.000000000000 C11 C -0.453376270000 0.790465330000 -0.054231940000 1.000000000000 C12 C -0.338202380000 0.640741010000 -0.019207110000 1.000000000000 C13 C -0.194763400000 0.558772670000 0.058463860000 1.000000000000 C14 C -0.051772380000 0.478667220000 0.136461770000 1.000000000000 C15 C -0.009727950000 0.538961830000 0.186841410000 1.000000000000 N1 N 0.095075310000 0.407578960000 0.220260980000 1.000000000000 N2 N 0.175973140000 0.191404460000 0.208468530000 1.000000000000 N3 N -0.150733360000 0.269236350000 -0.003878650000 1.000000000000 N4 N -0.295041830000 0.351119760000 -0.082120200000 1.000000000000 N5 N -0.433347870000 0.417162310000 -0.161251930000 1.000000000000 N6 N -0.304778190000 0.707402850000 0.026851140000 1.000000000000 N7 N -0.160397290000 0.625320620000 0.105224320000 1.000000000000 H1 H 0.213037670000 -0.047829100000 0.157187600000 1.000000000000 H2 H 0.056901210000 0.018555110000 0.065281530000 1.000000000000 H3 H -0.559898760000 0.486646190000 -0.230754710000 1.000000000000 H4 H -0.713630330000 0.877365090000 -0.215357430000 1.000000000000 H5 H -0.666445740000 1.030579020000 -0.131052410000 1.000000000000 H6 H -0.511887710000 0.956748550000 -0.042587120000 1.000000000000 H7 H -0.069724340000 0.706155930000 0.197827730000 1.000000000000 #END data_mol10b_opt_2-QR-2-1194-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8455 _cell_length_b 13.7087 _cell_length_c 20.7259 _cell_angle_alpha 119.55349999999999 _cell_angle_beta 96.94040000000001 _cell_angle_gamma 127.7524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.987653080000 0.500134480000 0.338315810000 1.000000000000 C2 C 0.951231760000 0.461998740000 0.257841360000 1.000000000000 C3 C 0.482254480000 0.304634920000 0.165494300000 1.000000000000 C4 C 0.514128260000 0.287855300000 0.094062220000 1.000000000000 C5 C 0.111689630000 0.126030700000 -0.061003880000 1.000000000000 C6 C -0.307631320000 -0.040911940000 -0.217741000000 1.000000000000 C7 C -0.768468720000 -0.219600220000 -0.376397710000 1.000000000000 C8 C -0.287832210000 -0.087319570000 -0.363324620000 1.000000000000 C9 C 0.192104560000 0.071669460000 -0.274509030000 1.000000000000 C10 C 0.202870360000 0.101979460000 -0.197098310000 1.000000000000 C11 C 0.669865920000 0.258885610000 -0.104482570000 1.000000000000 C12 C 0.641927200000 0.276919060000 -0.032671470000 1.000000000000 C13 C 1.043834630000 0.438573780000 0.122174270000 1.000000000000 C14 C 1.451553850000 0.602021760000 0.277630610000 1.000000000000 C15 C 1.922788270000 0.762194770000 0.376063540000 1.000000000000 N1 N 1.917405680000 0.784957370000 0.444383080000 1.000000000000 N2 N 1.432176240000 0.648994970000 0.424909710000 1.000000000000 N3 N 0.062084840000 0.135907560000 0.004145140000 1.000000000000 N4 N -0.344002300000 -0.027193640000 -0.151830640000 1.000000000000 N5 N -0.785874150000 -0.200392770000 -0.309280720000 1.000000000000 N6 N 1.094087000000 0.428873610000 0.057120740000 1.000000000000 N7 N 1.500820040000 0.592340290000 0.213352660000 1.000000000000 H1 H 0.622493680000 0.399286120000 0.327855190000 1.000000000000 H2 H 0.090194420000 0.193182250000 0.145164790000 1.000000000000 H3 H -1.152712050000 -0.346972130000 -0.447771550000 1.000000000000 H4 H -0.318132030000 -0.116958880000 -0.424237700000 1.000000000000 H5 H 0.567380660000 0.176372950000 -0.260432200000 1.000000000000 H6 H 1.061397650000 0.370038610000 -0.084413200000 1.000000000000 H7 H 2.311379440000 0.872187540000 0.394809950000 1.000000000000 #END data_mol10b_opt_2-QR-2-9786-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.9527 _cell_length_b 18.0332 _cell_length_c 15.2031 _cell_angle_alpha 119.98460000000001 _cell_angle_beta 75.9107 _cell_angle_gamma 49.0214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.989162230000 0.037315510000 0.194452320000 1.000000000000 C2 C 0.741038130000 0.128707500000 0.360790840000 1.000000000000 C3 C 0.860197820000 0.020458940000 0.346046550000 1.000000000000 C4 C 0.579247050000 0.133613100000 0.524597920000 1.000000000000 C5 C 0.415310870000 0.143949560000 0.685188050000 1.000000000000 C6 C 0.261400200000 0.148140530000 0.841460480000 1.000000000000 C7 C 0.139953950000 0.134233580000 0.982128320000 1.000000000000 C8 C -0.268862990000 0.356236350000 1.183572180000 1.000000000000 C9 C -0.410858920000 0.474762950000 1.211650410000 1.000000000000 C10 C -0.149088950000 0.374737880000 1.039982770000 1.000000000000 C11 C -0.265478580000 0.481633420000 1.053152890000 1.000000000000 C12 C 0.013216730000 0.369922350000 0.875648050000 1.000000000000 C13 C 0.176971660000 0.359618080000 0.715318030000 1.000000000000 C14 C 0.337433910000 0.351380240000 0.556398380000 1.000000000000 C15 C 0.237613730000 0.452465990000 0.558338400000 1.000000000000 N1 N 0.482659450000 0.356763910000 0.399659750000 1.000000000000 N2 N 0.872984680000 0.141194580000 0.210579130000 1.000000000000 N3 N 0.691026670000 0.030501570000 0.512466060000 1.000000000000 N4 N 0.527373950000 0.040255400000 0.673382250000 1.000000000000 N5 N 0.392267710000 0.034166650000 0.820426980000 1.000000000000 N6 N -0.099074740000 0.473260800000 0.888126240000 1.000000000000 N7 N 0.065055480000 0.463474660000 0.726961520000 1.000000000000 H1 H 1.297604530000 -0.130620540000 0.042573850000 1.000000000000 H2 H 1.159492890000 -0.147464040000 0.203777800000 1.000000000000 H3 H 0.252720430000 0.039702610000 0.960261350000 1.000000000000 H4 H -0.454177620000 0.424053040000 1.308151280000 1.000000000000 H5 H -0.716377170000 0.642829330000 1.360107640000 1.000000000000 H6 H -0.565310520000 0.649650770000 1.195744880000 1.000000000000 H7 H -0.063919390000 0.620812410000 0.702560070000 1.000000000000 #END data_mol10b_opt_14-QR-14-856-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.402 _cell_length_b 4.026 _cell_length_c 29.3905 _cell_angle_alpha 90.0 _cell_angle_beta 72.3296 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.326326090000 0.867764850000 0.165232330000 1.000000000000 C2 C 0.287412400000 0.743158020000 0.125467990000 1.000000000000 C3 C 0.355399550000 0.800888330000 0.078046360000 1.000000000000 C4 C 0.303928270000 0.660124150000 0.043019260000 1.000000000000 C5 C 0.316562320000 0.576079870000 -0.034995800000 1.000000000000 C6 C 0.332629650000 0.497150930000 -0.113903330000 1.000000000000 C7 C 0.358479370000 0.434436920000 -0.193929160000 1.000000000000 C8 C 0.239578560000 0.232148340000 -0.185475900000 1.000000000000 C9 C 0.166560700000 0.163185130000 -0.139745700000 1.000000000000 C10 C 0.210415370000 0.294184910000 -0.101598730000 1.000000000000 C11 C 0.143105350000 0.237944260000 -0.054052580000 1.000000000000 C12 C 0.193788680000 0.377282690000 -0.018824060000 1.000000000000 C13 C 0.181176060000 0.461024410000 0.059079210000 1.000000000000 C14 C 0.167408300000 0.543004520000 0.137306710000 1.000000000000 C15 C 0.102511670000 0.494740080000 0.187732170000 1.000000000000 N1 N 0.145132160000 0.617447320000 0.221337370000 1.000000000000 N2 N 0.261328340000 0.811280810000 0.209718850000 1.000000000000 N3 N 0.368930720000 0.713998150000 -0.003136480000 1.000000000000 N4 N 0.381982790000 0.630015430000 -0.081614940000 1.000000000000 N5 N 0.403564500000 0.560451630000 -0.160967770000 1.000000000000 N6 N 0.128686040000 0.323067480000 0.027270260000 1.000000000000 N7 N 0.115647840000 0.406854350000 0.105875220000 1.000000000000 H1 H 0.416294470000 1.021062120000 0.158553520000 1.000000000000 H2 H 0.446522420000 0.949317910000 0.066396190000 1.000000000000 H3 H 0.416780600000 0.489142670000 -0.230672990000 1.000000000000 H4 H 0.210830560000 0.139270380000 -0.215584900000 1.000000000000 H5 H 0.076072090000 0.011881140000 -0.131241950000 1.000000000000 H6 H 0.051945570000 0.089528590000 -0.042531190000 1.000000000000 H7 H 0.011355470000 0.345078420000 0.198588050000 1.000000000000 #END data_mol10b_opt_2-QR-2-687-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.7655 _cell_length_b 7.6643 _cell_length_c 5.5158 _cell_angle_alpha 85.7223 _cell_angle_beta 68.2764 _cell_angle_gamma 65.6769 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.337154090000 0.342755900000 0.613348430000 1.000000000000 C2 C 0.257534860000 0.457943870000 0.543535650000 1.000000000000 C3 C 0.165117690000 0.490828490000 0.689766860000 1.000000000000 C4 C 0.094603110000 0.607992600000 0.593779570000 1.000000000000 C5 C -0.059635340000 0.752748250000 0.635311730000 1.000000000000 C6 C -0.215561510000 0.896076850000 0.683924760000 1.000000000000 C7 C -0.373483280000 1.032655230000 0.752400080000 1.000000000000 C8 C -0.359358750000 1.123995050000 0.512151570000 1.000000000000 C9 C -0.270398990000 1.099008100000 0.356187940000 1.000000000000 C10 C -0.193881730000 0.982713640000 0.436231340000 1.000000000000 C11 C -0.101200370000 0.948907660000 0.291338190000 1.000000000000 C12 C -0.030311690000 0.832212890000 0.385687180000 1.000000000000 C13 C 0.123700860000 0.687764390000 0.344210640000 1.000000000000 C14 C 0.278326740000 0.543788140000 0.300342560000 1.000000000000 C15 C 0.376755940000 0.502184090000 0.159675530000 1.000000000000 N1 N 0.444254400000 0.396032280000 0.238193980000 1.000000000000 N2 N 0.423820790000 0.313090120000 0.473716140000 1.000000000000 N3 N 0.004621640000 0.641179970000 0.733748910000 1.000000000000 N4 N -0.150526900000 0.786513810000 0.776212550000 1.000000000000 N5 N -0.307212140000 0.925682160000 0.835982040000 1.000000000000 N6 N 0.059543900000 0.799281800000 0.245525290000 1.000000000000 N7 N 0.214932890000 0.653897190000 0.203041050000 1.000000000000 H1 H 0.325923340000 0.273869830000 0.795230160000 1.000000000000 H2 H 0.144062390000 0.430925340000 0.874988100000 1.000000000000 H3 H -0.444970960000 1.053091010000 0.876974920000 1.000000000000 H4 H -0.419624740000 1.210460900000 0.460738580000 1.000000000000 H5 H -0.255553840000 1.164476920000 0.172908300000 1.000000000000 H6 H -0.080394160000 1.008962210000 0.106084080000 1.000000000000 H7 H 0.396235110000 0.563755000000 -0.025452500000 1.000000000000 #END data_mol10b_opt_2-QR-2-71-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.686 _cell_length_b 6.6158 _cell_length_c 19.4118 _cell_angle_alpha 110.747 _cell_angle_beta 72.7712 _cell_angle_gamma 57.3152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.993979140000 0.165296870000 0.131916620000 1.000000000000 C2 C 0.843324150000 0.483608140000 0.205285810000 1.000000000000 C3 C 0.660987920000 0.653208400000 0.299526130000 1.000000000000 C4 C 0.528677540000 0.965161750000 0.363141140000 1.000000000000 C5 C 0.231057390000 1.426321450000 0.512331930000 1.000000000000 C6 C -0.070113850000 1.886708100000 0.663422190000 1.000000000000 C7 C -0.375824500000 2.336071370000 0.817216200000 1.000000000000 C8 C -0.341119800000 2.501824960000 0.794118800000 1.000000000000 C9 C -0.165188140000 2.351949620000 0.702799270000 1.000000000000 C10 C -0.020666060000 2.034631970000 0.632801050000 1.000000000000 C11 C 0.162081800000 1.863008250000 0.538363000000 1.000000000000 C12 C 0.295313160000 1.551272060000 0.474320320000 1.000000000000 C13 C 0.592597320000 1.090781240000 0.325344870000 1.000000000000 C14 C 0.891202730000 0.630407500000 0.175685320000 1.000000000000 C15 C 1.085021480000 0.436501350000 0.075913150000 1.000000000000 N1 N 1.212189610000 0.149635150000 0.014483060000 1.000000000000 N2 N 1.165120250000 0.008440840000 0.043438330000 1.000000000000 N3 N 0.351334780000 1.132397640000 0.454798320000 1.000000000000 N4 N 0.051966640000 1.595671330000 0.604895920000 1.000000000000 N5 N -0.251044230000 2.048697030000 0.757158310000 1.000000000000 N6 N 0.472460930000 1.384607200000 0.382774660000 1.000000000000 N7 N 0.772500500000 0.920552480000 0.232440050000 1.000000000000 H1 H 0.966344770000 0.041583560000 0.149926690000 1.000000000000 H2 H 0.614448690000 0.558250840000 0.327064720000 1.000000000000 H3 H -0.517155410000 2.457173710000 0.890569310000 1.000000000000 H4 H -0.455296880000 2.741516260000 0.849713890000 1.000000000000 H5 H -0.130794770000 2.465255230000 0.681282930000 1.000000000000 H6 H 0.208007540000 1.958813630000 0.511065400000 1.000000000000 H7 H 1.128574980000 0.536457690000 0.049884560000 1.000000000000 #END data_mol10b_opt_2-QR-2-2530-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.7159 _cell_length_b 5.3733 _cell_length_c 15.4045 _cell_angle_alpha 78.6763 _cell_angle_beta 150.7268 _cell_angle_gamma 79.1915 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.692662450000 0.117644790000 0.029089090000 1.000000000000 C2 C 0.725352960000 0.087396420000 -0.018546200000 1.000000000000 C3 C 0.661142730000 0.380005400000 -0.173861060000 1.000000000000 C4 C 0.705443900000 0.303967180000 -0.201022580000 1.000000000000 C5 C 0.689346670000 0.500231060000 -0.371055710000 1.000000000000 C6 C 0.670020940000 0.708302670000 -0.545966590000 1.000000000000 C7 C 0.641748520000 0.946853970000 -0.731653430000 1.000000000000 C8 C 0.749199630000 0.588356690000 -0.612435650000 1.000000000000 C9 C 0.817762020000 0.284884210000 -0.456348640000 1.000000000000 C10 C 0.780679720000 0.332407790000 -0.416056160000 1.000000000000 C11 C 0.844234220000 0.041565490000 -0.261138360000 1.000000000000 C12 C 0.800806130000 0.114707730000 -0.232692570000 1.000000000000 C13 C 0.816978020000 -0.081412340000 -0.062775200000 1.000000000000 C14 C 0.834276850000 -0.281611500000 0.108883050000 1.000000000000 C15 C 0.895998850000 -0.571673030000 0.267818670000 1.000000000000 N1 N 0.859674420000 -0.518263620000 0.299802320000 1.000000000000 N2 N 0.754066780000 -0.160455450000 0.175929790000 1.000000000000 N3 N 0.644112920000 0.585243640000 -0.351041420000 1.000000000000 N4 N 0.627641680000 0.783613570000 -0.522339650000 1.000000000000 N5 N 0.603299190000 1.008464750000 -0.702927420000 1.000000000000 N6 N 0.862264690000 -0.166790350000 -0.082659680000 1.000000000000 N7 N 0.878942080000 -0.365687630000 0.089158540000 1.000000000000 H1 H 0.611009260000 0.389970720000 -0.062125530000 1.000000000000 H2 H 0.578224810000 0.665730590000 -0.276112610000 1.000000000000 H3 H 0.587013590000 1.189601510000 -0.856722080000 1.000000000000 H4 H 0.773209550000 0.567653170000 -0.649246570000 1.000000000000 H5 H 0.899762810000 0.007659600000 -0.361263730000 1.000000000000 H6 H 0.927040170000 -0.243801110000 -0.159296170000 1.000000000000 H7 H 0.978944130000 -0.855931240000 0.368537160000 1.000000000000 #END data_mol10b_opt_2-QR-2-6417-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6534 _cell_length_b 13.5704 _cell_length_c 16.5869 _cell_angle_alpha 71.2126 _cell_angle_beta 120.6609 _cell_angle_gamma 57.1923 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.155475680000 0.731640710000 0.205066500000 1.000000000000 C2 C -0.100244970000 0.738722920000 0.127608180000 1.000000000000 C3 C -0.168313570000 0.731664210000 0.037469500000 1.000000000000 C4 C -0.429180790000 0.740237800000 -0.031100340000 1.000000000000 C5 C -0.746581770000 0.742039820000 -0.181306560000 1.000000000000 C6 C -1.060890600000 0.743487610000 -0.333216940000 1.000000000000 C7 C -1.359927880000 0.743709780000 -0.487128120000 1.000000000000 C8 C -1.569289380000 0.759736440000 -0.473355980000 1.000000000000 C9 C -1.519182600000 0.767630170000 -0.386632040000 1.000000000000 C10 C -1.260168580000 0.759802180000 -0.312090940000 1.000000000000 C11 C -1.190208550000 0.766811400000 -0.221732800000 1.000000000000 C12 C -0.929916610000 0.758198300000 -0.152692830000 1.000000000000 C13 C -0.612849820000 0.756306300000 -0.002636620000 1.000000000000 C14 C -0.296673770000 0.754496550000 0.148064470000 1.000000000000 C15 C -0.208842870000 0.760892490000 0.244133230000 1.000000000000 N1 N 0.027521910000 0.753511220000 0.309838450000 1.000000000000 N2 N 0.216885480000 0.738364610000 0.289646900000 1.000000000000 N3 N -0.497730790000 0.733425590000 -0.118784590000 1.000000000000 N4 N -0.816271870000 0.735163510000 -0.269856280000 1.000000000000 N5 N -1.121139550000 0.735898000000 -0.422527620000 1.000000000000 N6 N -0.861798440000 0.764989470000 -0.065102530000 1.000000000000 N7 N -0.542433390000 0.763051050000 0.086349840000 1.000000000000 H1 H 0.312274700000 0.719829560000 0.193886490000 1.000000000000 H2 H -0.030930610000 0.719850800000 0.016774060000 1.000000000000 H3 H -1.400925080000 0.737396650000 -0.556802800000 1.000000000000 H4 H -1.761541460000 0.765089720000 -0.532054520000 1.000000000000 H5 H -1.669283680000 0.779641380000 -0.372092570000 1.000000000000 H6 H -1.328390210000 0.778761310000 -0.201375310000 1.000000000000 H7 H -0.349741740000 0.772704910000 0.263325450000 1.000000000000 #END data_mol10b_opt_14-QR-14-277-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.822 _cell_length_b 14.6247 _cell_length_c 21.4421 _cell_angle_alpha 90.0 _cell_angle_beta 95.2764 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.624652340000 0.596515680000 0.334682130000 1.000000000000 C2 C 0.747798840000 0.685474670000 0.355137140000 1.000000000000 C3 C 0.686098480000 0.765700420000 0.322269840000 1.000000000000 C4 C 0.825924750000 0.847948160000 0.348892800000 1.000000000000 C5 C 0.905277500000 1.002366680000 0.344495040000 1.000000000000 C6 C 0.979599120000 1.157798210000 0.338377340000 1.000000000000 C7 C 1.037593620000 1.313265540000 0.327374140000 1.000000000000 C8 C 1.243511490000 1.323066160000 0.386586160000 1.000000000000 C9 C 1.316665550000 1.247376990000 0.421988010000 1.000000000000 C10 C 1.186513530000 1.160582170000 0.399148810000 1.000000000000 C11 C 1.246854520000 1.079945680000 0.431658270000 1.000000000000 C12 C 1.108090020000 0.997489140000 0.405470030000 1.000000000000 C13 C 1.028770730000 0.843303980000 0.409890200000 1.000000000000 C14 C 0.951083960000 0.688734730000 0.414900310000 1.000000000000 C15 C 1.003120200000 0.601769840000 0.446182250000 1.000000000000 N1 N 0.881239090000 0.524399610000 0.424048290000 1.000000000000 N2 N 0.684704820000 0.521539780000 0.366145920000 1.000000000000 N3 N 0.767923310000 0.926310800000 0.317521590000 1.000000000000 N4 N 0.847099340000 1.081572950000 0.312935360000 1.000000000000 N5 N 0.911963020000 1.236653470000 0.304063750000 1.000000000000 N6 N 1.166324630000 0.919278200000 0.436905250000 1.000000000000 N7 N 1.086802010000 0.763784800000 0.441545040000 1.000000000000 H1 H 0.469455570000 0.589627120000 0.289785360000 1.000000000000 H2 H 0.535265130000 0.768582570000 0.276940920000 1.000000000000 H3 H 0.979469400000 1.374167200000 0.299120010000 1.000000000000 H4 H 1.335520030000 1.390250360000 0.401686570000 1.000000000000 H5 H 1.470586210000 1.250674660000 0.467030270000 1.000000000000 H6 H 1.398025360000 1.077313930000 0.476967390000 1.000000000000 H7 H 1.155023480000 0.600502200000 0.491561080000 1.000000000000 #END data_mol10b_opt_2-QR-2-13967-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.1977 _cell_length_b 17.5489 _cell_length_c 7.7977 _cell_angle_alpha 128.889 _cell_angle_beta 150.3717 _cell_angle_gamma 48.4522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.384029950000 0.596388080000 0.314350790000 1.000000000000 C2 C 0.216895450000 0.668155410000 0.295422490000 1.000000000000 C3 C 0.227205130000 0.763734290000 0.492535300000 1.000000000000 C4 C 0.048480720000 0.825449260000 0.442852480000 1.000000000000 C5 C -0.116411560000 0.974029350000 0.576531900000 1.000000000000 C6 C -0.277071630000 1.124584590000 0.718196540000 1.000000000000 C7 C -0.422436370000 1.278100000000 0.880314560000 1.000000000000 C8 C -0.619569990000 1.251686680000 0.640695400000 1.000000000000 C9 C -0.643075870000 1.158853070000 0.436445860000 1.000000000000 C10 C -0.470978260000 1.090599430000 0.466836900000 1.000000000000 C11 C -0.479684980000 0.994836390000 0.270944520000 1.000000000000 C12 C -0.302096670000 0.932694610000 0.318560320000 1.000000000000 C13 C -0.137553800000 0.784343000000 0.184896800000 1.000000000000 C14 C 0.025576360000 0.635287550000 0.048442110000 1.000000000000 C15 C 0.028029760000 0.534318340000 -0.147163080000 1.000000000000 N1 N 0.187015380000 0.474530040000 -0.112624410000 1.000000000000 N2 N 0.372043560000 0.506629020000 0.126973140000 1.000000000000 N3 N 0.056241430000 0.918391210000 0.632258320000 1.000000000000 N4 N -0.109038450000 1.067888500000 0.767334440000 1.000000000000 N5 N -0.260648530000 1.219764840000 0.920241340000 1.000000000000 N6 N -0.310237440000 0.839866220000 0.128974320000 1.000000000000 N7 N -0.144877000000 0.690163030000 -0.006633940000 1.000000000000 H1 H 0.532905910000 0.616857900000 0.496657900000 1.000000000000 H2 H 0.366123730000 0.793714170000 0.683894110000 1.000000000000 H3 H -0.404250480000 1.352662290000 1.043680160000 1.000000000000 H4 H -0.744694410000 1.306075960000 0.627913690000 1.000000000000 H5 H -0.788232230000 1.134852880000 0.250998810000 1.000000000000 H6 H -0.618818840000 0.965075850000 0.079943920000 1.000000000000 H7 H -0.112917850000 0.505843880000 -0.337553510000 1.000000000000 #END data_mol10b_opt_2-QR-2-4958-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6156 _cell_length_b 9.2647 _cell_length_c 17.9551 _cell_angle_alpha 53.4727 _cell_angle_beta 118.56860000000002 _cell_angle_gamma 135.53920000000002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.312186380000 0.139435090000 0.110849790000 1.000000000000 C2 C 0.482191940000 0.066079720000 0.184074030000 1.000000000000 C3 C 0.468227110000 -0.027823140000 0.278024200000 1.000000000000 C4 C 0.650552280000 -0.091469530000 0.341529390000 1.000000000000 C5 C 0.815517590000 -0.240416020000 0.490343080000 1.000000000000 C6 C 0.976163980000 -0.391179460000 0.641051800000 1.000000000000 C7 C 1.121003500000 -0.544566640000 0.794451280000 1.000000000000 C8 C 1.325879850000 -0.521535310000 0.771528610000 1.000000000000 C9 C 1.353496610000 -0.430486310000 0.680500000000 1.000000000000 C10 C 1.177996320000 -0.360631770000 0.610627310000 1.000000000000 C11 C 1.190393250000 -0.266482000000 0.516481500000 1.000000000000 C12 C 1.009026300000 -0.202547120000 0.452544130000 1.000000000000 C13 C 0.844259670000 -0.053907170000 0.303941030000 1.000000000000 C14 C 0.680876020000 0.095353400000 0.154653810000 1.000000000000 C15 C 0.681676050000 0.194680800000 0.055177690000 1.000000000000 N1 N 0.519536270000 0.256050310000 -0.006143390000 1.000000000000 N2 N 0.327573940000 0.227530690000 0.022642080000 1.000000000000 N3 N 0.639142060000 -0.182901410000 0.432900770000 1.000000000000 N4 N 0.804427870000 -0.332780460000 0.582617390000 1.000000000000 N5 N 0.955710860000 -0.484685410000 0.734491140000 1.000000000000 N6 N 1.020762310000 -0.111264040000 0.361282380000 1.000000000000 N7 N 0.855078210000 0.038659930000 0.211320520000 1.000000000000 H1 H 0.157950310000 0.121776960000 0.128740160000 1.000000000000 H2 H 0.323817410000 -0.055062550000 0.305415520000 1.000000000000 H3 H 1.099503840000 -0.617723750000 0.867570070000 1.000000000000 H4 H 1.453277580000 -0.577030560000 0.827017240000 1.000000000000 H5 H 1.504371620000 -0.409117730000 0.659122080000 1.000000000000 H6 H 1.335227500000 -0.239358370000 0.489336340000 1.000000000000 H7 H 0.828058000000 0.220371200000 0.029290820000 1.000000000000 #END data_mol10b_opt_2-QR-2-2335-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.0856 _cell_length_b 6.604 _cell_length_c 10.0485 _cell_angle_alpha 136.2857 _cell_angle_beta 83.3059 _cell_angle_gamma 106.2539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.352491620000 0.033816480000 0.582994490000 1.000000000000 C2 C 0.278129270000 0.060956090000 0.513756750000 1.000000000000 C3 C 0.183898390000 -0.138915870000 0.422450070000 1.000000000000 C4 C 0.119229730000 -0.080111690000 0.362769550000 1.000000000000 C5 C -0.030985210000 -0.207456410000 0.220163940000 1.000000000000 C6 C -0.183067740000 -0.343048270000 0.075611620000 1.000000000000 C7 C -0.337762000000 -0.500037560000 -0.071763290000 1.000000000000 C8 C -0.315742080000 -0.248099840000 -0.047600040000 1.000000000000 C9 C -0.224499500000 -0.040343010000 0.040950210000 1.000000000000 C10 C -0.153499980000 -0.079383040000 0.107009050000 1.000000000000 C11 C -0.059056230000 0.119199750000 0.198446700000 1.000000000000 C12 C 0.006016940000 0.062477850000 0.258677350000 1.000000000000 C13 C 0.156003070000 0.189781010000 0.401161780000 1.000000000000 C14 C 0.306658240000 0.319947680000 0.544377100000 1.000000000000 C15 C 0.406483530000 0.517635110000 0.640999660000 1.000000000000 N1 N 0.468844500000 0.475060270000 0.698839180000 1.000000000000 N2 N 0.440940070000 0.223892660000 0.668799970000 1.000000000000 N3 N 0.027556410000 -0.272112180000 0.274080570000 1.000000000000 N4 N -0.123571550000 -0.400864200000 0.130627350000 1.000000000000 N5 N -0.276773420000 -0.548254060000 -0.015167280000 1.000000000000 N6 N 0.097571880000 0.254661630000 0.347296310000 1.000000000000 N7 N 0.248913670000 0.383859710000 0.491152830000 1.000000000000 H1 H 0.335332270000 -0.157670620000 0.563923750000 1.000000000000 H2 H 0.157139800000 -0.339115350000 0.394328520000 1.000000000000 H3 H -0.411059780000 -0.666188500000 -0.142866030000 1.000000000000 H4 H -0.372070220000 -0.229146470000 -0.100160250000 1.000000000000 H5 H -0.203784580000 0.154239570000 0.063182210000 1.000000000000 H6 H -0.032524460000 0.319104760000 0.226223470000 1.000000000000 H7 H 0.431714610000 0.716933070000 0.667719070000 1.000000000000 #END data_mol10b_opt_2-QR-2-10742-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.6326 _cell_length_b 10.1798 _cell_length_c 7.9176 _cell_angle_alpha 65.2605 _cell_angle_beta 120.0573 _cell_angle_gamma 94.0475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.120027790000 0.328171560000 0.197085260000 1.000000000000 C2 C 0.007962750000 0.288845610000 0.272621220000 1.000000000000 C3 C -0.025859080000 0.355389170000 0.370977390000 1.000000000000 C4 C -0.139572560000 0.303697270000 0.436275710000 1.000000000000 C5 C -0.281820930000 0.314785690000 0.590875300000 1.000000000000 C6 C -0.422761040000 0.329254410000 0.747553610000 1.000000000000 C7 C -0.557315730000 0.353397880000 0.907193400000 1.000000000000 C8 C -0.644193330000 0.235609920000 0.882238110000 1.000000000000 C9 C -0.618013280000 0.164037640000 0.786928590000 1.000000000000 C10 C -0.504952130000 0.208250260000 0.714784310000 1.000000000000 C11 C -0.470250470000 0.142375150000 0.616280670000 1.000000000000 C12 C -0.356955910000 0.193304710000 0.550388610000 1.000000000000 C13 C -0.214993760000 0.182245800000 0.395916880000 1.000000000000 C14 C -0.073457970000 0.170053980000 0.240662040000 1.000000000000 C15 C -0.031138370000 0.106642830000 0.136501360000 1.000000000000 N1 N 0.071992120000 0.149539310000 0.073291110000 1.000000000000 N2 N 0.150634420000 0.264545250000 0.104664300000 1.000000000000 N3 N -0.173605370000 0.367315650000 0.531819250000 1.000000000000 N4 N -0.316425620000 0.378813210000 0.687333060000 1.000000000000 N5 N -0.453415610000 0.398740630000 0.845301800000 1.000000000000 N6 N -0.323165840000 0.129590010000 0.454920700000 1.000000000000 N7 N -0.180263620000 0.118130110000 0.298961990000 1.000000000000 H1 H 0.185490810000 0.417258800000 0.216833520000 1.000000000000 H2 H 0.030779820000 0.445537300000 0.400531380000 1.000000000000 H3 H -0.578691260000 0.410542940000 0.983726290000 1.000000000000 H4 H -0.728340460000 0.206533950000 0.939574390000 1.000000000000 H5 H -0.680148790000 0.074444540000 0.763763590000 1.000000000000 H6 H -0.527058150000 0.052173970000 0.587105850000 1.000000000000 H7 H -0.089405060000 0.016451600000 0.108467550000 1.000000000000 #END data_mol10b_opt_2-QR-2-5175-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.1246 _cell_length_b 37.5338 _cell_length_c 34.012 _cell_angle_alpha 161.5553 _cell_angle_beta 50.2195 _cell_angle_gamma 147.7316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.253851490000 0.244547350000 0.507048620000 1.000000000000 C2 C 0.028802740000 0.105141770000 0.445038020000 1.000000000000 C3 C -0.430948580000 -0.271890260000 0.158410090000 1.000000000000 C4 C -0.600445860000 -0.363021550000 0.135741080000 1.000000000000 C5 C -1.190680050000 -0.800383620000 -0.151270040000 1.000000000000 C6 C -1.793489830000 -1.249018230000 -0.447846230000 1.000000000000 C7 C -2.421048460000 -1.721760790000 -0.766504700000 1.000000000000 C8 C -2.161805300000 -1.458670440000 -0.517586230000 1.000000000000 C9 C -1.706326420000 -1.081573940000 -0.227500710000 1.000000000000 C10 C -1.500665240000 -0.959417090000 -0.179787450000 1.000000000000 C11 C -1.041355870000 -0.583113340000 0.105889000000 1.000000000000 C12 C -0.868447970000 -0.489055620000 0.131027580000 1.000000000000 C13 C -0.278646870000 -0.052054280000 0.417838850000 1.000000000000 C14 C 0.315722770000 0.388972780000 0.708033940000 1.000000000000 C15 C 0.792709110000 0.776574470000 0.999319080000 1.000000000000 N1 N 0.966964200000 0.876677910000 1.033808700000 1.000000000000 N2 N 0.687471850000 0.600675070000 0.778350560000 1.000000000000 N3 N -1.045511180000 -0.727536610000 -0.140823220000 1.000000000000 N4 N -1.639696440000 -1.168044840000 -0.430109860000 1.000000000000 N5 N -2.255043160000 -1.629245210000 -0.738475470000 1.000000000000 N6 N -0.423493310000 -0.124571510000 0.407659030000 1.000000000000 N7 N 0.172467500000 0.317152550000 0.697802990000 1.000000000000 H1 H 0.054254280000 0.043080990000 0.317030100000 1.000000000000 H2 H -0.668425250000 -0.501664530000 -0.050382540000 1.000000000000 H3 H -2.786313340000 -2.024016080000 -0.998853400000 1.000000000000 H4 H -2.333807560000 -1.565807090000 -0.566080340000 1.000000000000 H5 H -1.493508090000 -0.870088380000 -0.030851000000 1.000000000000 H6 H -0.805327590000 -0.354325920000 0.314018300000 1.000000000000 H7 H 1.024634930000 1.002316300000 1.205588270000 1.000000000000 #END data_mol10b_opt_2-QR-2-14295-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.8887 _cell_length_b 15.0802 _cell_length_c 6.6016 _cell_angle_alpha 73.0206 _cell_angle_beta 35.7422 _cell_angle_gamma 62.8502 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.234501750000 0.832130340000 0.249504910000 1.000000000000 C2 C 0.235790510000 0.757826270000 0.151305630000 1.000000000000 C3 C 0.248485070000 0.662350150000 0.241779340000 1.000000000000 C4 C 0.247948470000 0.597928740000 0.124075310000 1.000000000000 C5 C 0.259120130000 0.446817040000 0.092906330000 1.000000000000 C6 C 0.270817680000 0.293764600000 0.067292460000 1.000000000000 C7 C 0.283666250000 0.137959600000 0.058614990000 1.000000000000 C8 C 0.271310420000 0.161324230000 -0.151515440000 1.000000000000 C9 C 0.258424610000 0.253826330000 -0.252351890000 1.000000000000 C10 C 0.257661430000 0.324747880000 -0.146190020000 1.000000000000 C11 C 0.245069280000 0.420413340000 -0.235386610000 1.000000000000 C12 C 0.245353720000 0.485298790000 -0.118863990000 1.000000000000 C13 C 0.234097950000 0.636212940000 -0.087660630000 1.000000000000 C14 C 0.222623090000 0.787833640000 -0.058281340000 1.000000000000 C15 C 0.209728890000 0.888935970000 -0.140978080000 1.000000000000 N1 N 0.209505560000 0.951162950000 -0.040264290000 1.000000000000 N2 N 0.222405270000 0.921783250000 0.162469630000 1.000000000000 N3 N 0.260080490000 0.505092410000 0.210090730000 1.000000000000 N4 N 0.271321080000 0.353068440000 0.179381420000 1.000000000000 N5 N 0.283628540000 0.198824030000 0.163454190000 1.000000000000 N6 N 0.233178980000 0.578030530000 -0.205074200000 1.000000000000 N7 N 0.221713260000 0.730337610000 -0.174099120000 1.000000000000 H1 H 0.244217350000 0.813843630000 0.408067850000 1.000000000000 H2 H 0.258870620000 0.634427700000 0.399045420000 1.000000000000 H3 H 0.293961680000 0.063661280000 0.138984650000 1.000000000000 H4 H 0.272452030000 0.105000880000 -0.224639340000 1.000000000000 H5 H 0.248656670000 0.275617270000 -0.410761250000 1.000000000000 H6 H 0.234833600000 0.448063690000 -0.392908580000 1.000000000000 H7 H 0.199396260000 0.915338250000 -0.298822660000 1.000000000000 #END data_mol10b_opt_2-QR-2-646-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.074 _cell_length_b 6.6421 _cell_length_c 14.1082 _cell_angle_alpha 79.5782 _cell_angle_beta 90.6385 _cell_angle_gamma 48.5593 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.324061750000 0.153214890000 0.578379160000 1.000000000000 C2 C 0.397164050000 -0.090315830000 0.650870530000 1.000000000000 C3 C 0.493081950000 -0.173775200000 0.745019180000 1.000000000000 C4 C 0.556166330000 -0.419401080000 0.807716900000 1.000000000000 C5 C 0.706355250000 -0.736202750000 0.955931820000 1.000000000000 C6 C 0.858579080000 -1.050684710000 1.106055170000 1.000000000000 C7 C 1.013735400000 -1.352341350000 1.258943310000 1.000000000000 C8 C 0.988753730000 -1.530684860000 1.234940110000 1.000000000000 C9 C 0.895758100000 -1.463698450000 1.143638850000 1.000000000000 C10 C 0.825989060000 -1.218256480000 1.074552670000 1.000000000000 C11 C 0.729929050000 -1.133034270000 0.980208760000 1.000000000000 C12 C 0.666272200000 -0.887944620000 0.917093750000 1.000000000000 C13 C 0.516213520000 -0.571582530000 0.769102330000 1.000000000000 C14 C 0.365391230000 -0.255893520000 0.620427830000 1.000000000000 C15 C 0.263863390000 -0.153754950000 0.520826020000 1.000000000000 N1 N 0.202756590000 0.069673600000 0.460226980000 1.000000000000 N2 N 0.233929170000 0.229309500000 0.489983230000 1.000000000000 N3 N 0.649341420000 -0.502739910000 0.899285450000 1.000000000000 N4 N 0.800422430000 -0.820800260000 1.048407180000 1.000000000000 N5 N 0.953932250000 -1.127245390000 1.199741090000 1.000000000000 N6 N 0.573172360000 -0.805051100000 0.825638910000 1.000000000000 N7 N 0.421671930000 -0.486397470000 0.676301980000 1.000000000000 H1 H 0.343785250000 0.286904370000 0.597039370000 1.000000000000 H2 H 0.522338100000 -0.059634780000 0.773155830000 1.000000000000 H3 H 1.088409570000 -1.406828350000 1.332280750000 1.000000000000 H4 H 1.044241890000 -1.713793890000 1.289867440000 1.000000000000 H5 H 0.872700160000 -1.590402910000 1.121471420000 1.000000000000 H6 H 0.701032700000 -1.247813460000 0.952297970000 1.000000000000 H7 H 0.236085750000 -0.271410020000 0.494192330000 1.000000000000 #END data_mol10b_opt_2-QR-2-13158-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.4258 _cell_length_b 7.7634 _cell_length_c 10.9582 _cell_angle_alpha 36.8118 _cell_angle_beta 73.8583 _cell_angle_gamma 59.9058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.888278460000 0.311971920000 0.434795890000 1.000000000000 C2 C 0.815159680000 0.483418480000 0.264811030000 1.000000000000 C3 C 0.721100270000 0.468011250000 0.278570700000 1.000000000000 C4 C 0.657724690000 0.652069740000 0.096304430000 1.000000000000 C5 C 0.508925420000 0.817479930000 -0.068841190000 1.000000000000 C6 C 0.358245560000 0.978319590000 -0.229585100000 1.000000000000 C7 C 0.204870180000 1.122976830000 -0.374479650000 1.000000000000 C8 C 0.228119270000 1.330370010000 -0.578723720000 1.000000000000 C9 C 0.319291120000 1.359405440000 -0.606029280000 1.000000000000 C10 C 0.389004910000 1.182692320000 -0.430754970000 1.000000000000 C11 C 0.483272680000 1.196399710000 -0.442886070000 1.000000000000 C12 C 0.547041290000 1.013640030000 -0.261753060000 1.000000000000 C13 C 0.695602690000 0.848644430000 -0.096925200000 1.000000000000 C14 C 0.844832690000 0.685200080000 0.066445600000 1.000000000000 C15 C 0.944377950000 0.687580420000 0.065710430000 1.000000000000 N1 N 1.005567190000 0.524133170000 0.227714230000 1.000000000000 N2 N 0.976572450000 0.328893780000 0.419521880000 1.000000000000 N3 N 0.566219620000 0.639522890000 0.107387680000 1.000000000000 N4 N 0.416508400000 0.805312950000 -0.058116740000 1.000000000000 N5 N 0.264656580000 0.956608550000 -0.209491090000 1.000000000000 N6 N 0.638425880000 1.026603500000 -0.273210270000 1.000000000000 N7 N 0.788325060000 0.860864560000 -0.107556210000 1.000000000000 H1 H 0.870231070000 0.155125930000 0.588943830000 1.000000000000 H2 H 0.693531470000 0.321173340000 0.422790130000 1.000000000000 H3 H 0.131630990000 1.100395320000 -0.353255720000 1.000000000000 H4 H 0.172735060000 1.458633530000 -0.705993840000 1.000000000000 H5 H 0.340888970000 1.512391000000 -0.756538280000 1.000000000000 H6 H 0.510632740000 1.343370560000 -0.587368040000 1.000000000000 H7 H 0.970430560000 0.836496130000 -0.080536020000 1.000000000000 #END data_mol10b_opt_15-QR-15-6427-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.1009 _cell_length_b 3.7913 _cell_length_c 29.866 _cell_angle_alpha 90.0 _cell_angle_beta 113.0589 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.332059270000 0.838054450000 0.665163510000 1.000000000000 C2 C 0.352517320000 0.815403150000 0.625548630000 1.000000000000 C3 C 0.319351510000 0.936736800000 0.578979270000 1.000000000000 C4 C 0.346022570000 0.894482300000 0.543982190000 1.000000000000 C5 C 0.341395770000 0.965467350000 0.466786760000 1.000000000000 C6 C 0.335037680000 1.041451820000 0.388723010000 1.000000000000 C7 C 0.323765410000 1.130850270000 0.309606010000 1.000000000000 C8 C 0.383312460000 0.970424130000 0.317258850000 1.000000000000 C9 C 0.419021820000 0.843666300000 0.362118240000 1.000000000000 C10 C 0.396162590000 0.874019800000 0.400170050000 1.000000000000 C11 C 0.428969060000 0.753424810000 0.446863570000 1.000000000000 C12 C 0.402735410000 0.794666490000 0.482064480000 1.000000000000 C13 C 0.407384350000 0.723888130000 0.559155330000 1.000000000000 C14 C 0.412627140000 0.651450100000 0.636564370000 1.000000000000 C15 C 0.444207070000 0.532140630000 0.686134150000 1.000000000000 N1 N 0.422044870000 0.563990540000 0.719675430000 1.000000000000 N2 N 0.363806380000 0.722719290000 0.708847430000 1.000000000000 N3 N 0.314363960000 1.011169780000 0.498655660000 1.000000000000 N4 N 0.309546460000 1.083052220000 0.421005580000 1.000000000000 N5 N 0.300418770000 1.166484050000 0.342532350000 1.000000000000 N6 N 0.434458160000 0.677932910000 0.527332030000 1.000000000000 N7 N 0.439329660000 0.606190800000 0.605120080000 1.000000000000 H1 H 0.286908050000 0.959310310000 0.659073300000 1.000000000000 H2 H 0.273752670000 1.063045370000 0.567976540000 1.000000000000 H3 H 0.295265190000 1.232244230000 0.273561040000 1.000000000000 H4 H 0.398413210000 0.954106510000 0.287261470000 1.000000000000 H5 H 0.464324330000 0.720227150000 0.369999070000 1.000000000000 H6 H 0.474547780000 0.627021090000 0.457730340000 1.000000000000 H7 H 0.489853950000 0.406389870000 0.696352680000 1.000000000000 #END data_mol10b_opt_2-QR-2-12602-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3836 _cell_length_b 6.4654 _cell_length_c 8.9998 _cell_angle_alpha 93.6943 _cell_angle_beta 89.5411 _cell_angle_gamma 65.6926 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.123819760000 0.468583450000 0.676402910000 1.000000000000 C2 C 0.010559560000 0.434086750000 0.714404310000 1.000000000000 C3 C -0.022395560000 0.267872540000 0.648757500000 1.000000000000 C4 C -0.137510710000 0.256285670000 0.698905750000 1.000000000000 C5 C -0.280290670000 0.091308040000 0.687177120000 1.000000000000 C6 C -0.421768600000 -0.079131730000 0.672062010000 1.000000000000 C7 C -0.556722810000 -0.262419370000 0.647421560000 1.000000000000 C8 C -0.646169570000 -0.115952100000 0.762446210000 1.000000000000 C9 C -0.621045710000 0.052507870000 0.832916980000 1.000000000000 C10 C -0.506567970000 0.078424460000 0.790264070000 1.000000000000 C11 C -0.472762790000 0.244153700000 0.855211240000 1.000000000000 C12 C -0.357952500000 0.256951870000 0.805946190000 1.000000000000 C13 C -0.215373670000 0.421662280000 0.817735450000 1.000000000000 C14 C -0.073185460000 0.588246270000 0.830695390000 1.000000000000 C15 C -0.031539310000 0.756869650000 0.893419120000 1.000000000000 N1 N 0.072867670000 0.775357500000 0.851928500000 1.000000000000 N2 N 0.153647660000 0.625823750000 0.739223910000 1.000000000000 N3 N -0.170629820000 0.095757830000 0.636234130000 1.000000000000 N4 N -0.313951550000 -0.070583110000 0.624127940000 1.000000000000 N5 N -0.451386440000 -0.247910800000 0.603654420000 1.000000000000 N6 N -0.325043930000 0.417459210000 0.868748170000 1.000000000000 N7 N -0.181458980000 0.583973150000 0.881009040000 1.000000000000 H1 H 0.190941760000 0.357298460000 0.589104010000 1.000000000000 H2 H 0.035940360000 0.145672060000 0.560433330000 1.000000000000 H3 H -0.577238010000 -0.397379230000 0.591173800000 1.000000000000 H4 H -0.731289150000 -0.142830420000 0.790447930000 1.000000000000 H5 H -0.685029510000 0.167960190000 0.920522690000 1.000000000000 H6 H -0.531386620000 0.366182130000 0.943461970000 1.000000000000 H7 H -0.091473240000 0.877555350000 0.981817150000 1.000000000000 #END data_mol10b_opt_15-QR-15-14617-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.6683 _cell_length_b 6.6068 _cell_length_c 23.2537 _cell_angle_alpha 90.0 _cell_angle_beta 89.38 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+y,1/2-z 4 +x,-y,1/2+z 5 1/2-x,1/2-y,-z 6 1/2+x,1/2+y,+z 7 1/2-x,1/2+y,1/2-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.363632740000 0.929498790000 0.732977550000 1.000000000000 C2 C 0.324864300000 0.780808730000 0.696402610000 1.000000000000 C3 C 0.278369810000 0.822453260000 0.647861180000 1.000000000000 C4 C 0.244257380000 0.658569790000 0.616384150000 1.000000000000 C5 C 0.168005520000 0.537146010000 0.540792320000 1.000000000000 C6 C 0.090847910000 0.420681600000 0.464204140000 1.000000000000 C7 C 0.012557150000 0.320892290000 0.386126130000 1.000000000000 C8 C 0.020980220000 0.109295060000 0.399416040000 1.000000000000 C9 C 0.065805400000 0.054921840000 0.446557630000 1.000000000000 C10 C 0.103036880000 0.209939200000 0.481343240000 1.000000000000 C11 C 0.149633940000 0.169859110000 0.529981980000 1.000000000000 C12 C 0.183995180000 0.332507280000 0.561667490000 1.000000000000 C13 C 0.260171500000 0.453694330000 0.637137980000 1.000000000000 C14 C 0.336689050000 0.573230480000 0.712961700000 1.000000000000 C15 C 0.386151040000 0.543026450000 0.764244490000 1.000000000000 N1 N 0.418920520000 0.687260880000 0.794724650000 1.000000000000 N2 N 0.407275330000 0.888051840000 0.778558160000 1.000000000000 N3 N 0.199043490000 0.696788040000 0.569174800000 1.000000000000 N4 N 0.122348250000 0.575278290000 0.493115250000 1.000000000000 N5 N 0.044737880000 0.468548630000 0.415863330000 1.000000000000 N6 N 0.229163000000 0.293954540000 0.608816840000 1.000000000000 N7 N 0.306052370000 0.415582150000 0.684970490000 1.000000000000 H1 H 0.356872410000 1.089307710000 0.722692150000 1.000000000000 H2 H 0.266775200000 0.975141220000 0.632734050000 1.000000000000 H3 H -0.023451180000 0.363860940000 0.348261240000 1.000000000000 H4 H -0.008408520000 -0.001852790000 0.371703430000 1.000000000000 H5 H 0.074272440000 -0.102317870000 0.458650590000 1.000000000000 H6 H 0.161056820000 0.016954530000 0.545004430000 1.000000000000 H7 H 0.396984800000 0.388761290000 0.778603210000 1.000000000000 #END data_mol10b_opt_2-QR-2-6638-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.2287 _cell_length_b 20.3401 _cell_length_c 5.2938 _cell_angle_alpha 132.5136 _cell_angle_beta 136.2701 _cell_angle_gamma 32.4695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.526715650000 0.168952640000 0.801339680000 1.000000000000 C2 C 0.562961480000 0.209210260000 0.771081130000 1.000000000000 C3 C 0.726309620000 0.140896380000 0.821671020000 1.000000000000 C4 C 0.740185700000 0.193840860000 0.781999940000 1.000000000000 C5 C 0.904714570000 0.182347000000 0.789985040000 1.000000000000 C6 C 1.074620160000 0.167368100000 0.800702760000 1.000000000000 C7 C 1.256995220000 0.142454680000 0.818914840000 1.000000000000 C8 C 1.115920040000 0.263175980000 0.729612190000 1.000000000000 C9 C 0.950613450000 0.336624650000 0.675338310000 1.000000000000 C10 C 0.922605450000 0.291390360000 0.708993850000 1.000000000000 C11 C 0.759754750000 0.359007230000 0.659020450000 1.000000000000 C12 C 0.744581060000 0.306878530000 0.697809430000 1.000000000000 C13 C 0.580237990000 0.318364630000 0.689644220000 1.000000000000 C14 C 0.414018660000 0.331027610000 0.680484520000 1.000000000000 C15 C 0.248028750000 0.396161030000 0.632068600000 1.000000000000 N1 N 0.227574140000 0.352250650000 0.664854280000 1.000000000000 N2 N 0.372161570000 0.234285750000 0.752824740000 1.000000000000 N3 N 0.897886640000 0.128553330000 0.830141290000 1.000000000000 N4 N 1.063736500000 0.116646160000 0.838374030000 1.000000000000 N5 N 1.240304150000 0.096065760000 0.853290470000 1.000000000000 N6 N 0.586872300000 0.372273920000 0.649512130000 1.000000000000 N7 N 0.420679770000 0.384190150000 0.640885980000 1.000000000000 H1 H 0.634186200000 0.077571830000 0.869544740000 1.000000000000 H2 H 0.844590910000 0.048437000000 0.890502770000 1.000000000000 H3 H 1.389419360000 0.083816190000 0.862201450000 1.000000000000 H4 H 1.144168720000 0.292917940000 0.707429220000 1.000000000000 H5 H 0.839181190000 0.428474970000 0.607222440000 1.000000000000 H6 H 0.641757330000 0.451489850000 0.590423000000 1.000000000000 H7 H 0.131228510000 0.488673500000 0.563108460000 1.000000000000 #END data_mol10b_opt_14-QR-14-6295-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.64 _cell_length_b 12.9092 _cell_length_c 18.3999 _cell_angle_alpha 90.0 _cell_angle_beta 129.2588 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.023164720000 0.612387850000 0.640624590000 1.000000000000 C2 C 0.001538500000 0.616196560000 0.713572350000 1.000000000000 C3 C 0.207336780000 0.615312060000 0.808527770000 1.000000000000 C4 C 0.153482470000 0.619480110000 0.871588800000 1.000000000000 C5 C 0.291168380000 0.622749120000 1.020898270000 1.000000000000 C6 C 0.437138330000 0.625861290000 1.172147180000 1.000000000000 C7 C 0.604555350000 0.628537930000 1.326206320000 1.000000000000 C8 C 0.351905390000 0.633601790000 1.301859950000 1.000000000000 C9 C 0.138408440000 0.634767300000 1.209775370000 1.000000000000 C10 C 0.172254720000 0.630884710000 1.140243210000 1.000000000000 C11 C -0.032317220000 0.631705100000 1.045099770000 1.000000000000 C12 C 0.019553800000 0.627638460000 0.981595700000 1.000000000000 C13 C -0.117994240000 0.624423630000 0.832497070000 1.000000000000 C14 C -0.258389680000 0.621279740000 0.682699070000 1.000000000000 C15 C -0.462325810000 0.621927230000 0.582239770000 1.000000000000 N1 N -0.424397760000 0.618288030000 0.521265520000 1.000000000000 N2 N -0.172408240000 0.613309430000 0.551459270000 1.000000000000 N3 N 0.351346620000 0.618728890000 0.963924380000 1.000000000000 N4 N 0.490524350000 0.622016330000 1.114143560000 1.000000000000 N5 N 0.648308040000 0.624881400000 1.266623940000 1.000000000000 N6 N -0.178451780000 0.628417620000 0.889368660000 1.000000000000 N7 N -0.317921840000 0.625227300000 0.738902760000 1.000000000000 H1 H 0.214960380000 0.608406830000 0.659595140000 1.000000000000 H2 H 0.408563510000 0.611560370000 0.837034550000 1.000000000000 H3 H 0.775338620000 0.627629950000 1.400169150000 1.000000000000 H4 H 0.337044860000 0.636404290000 1.357148080000 1.000000000000 H5 H -0.056910690000 0.638568330000 1.187304200000 1.000000000000 H6 H -0.233343310000 0.635397130000 1.016839960000 1.000000000000 H7 H -0.662508280000 0.625742150000 0.555240360000 1.000000000000 #END data_mol10b_opt_4-QR-4-4302-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.4068 _cell_length_b 6.5473 _cell_length_c 15.1346 _cell_angle_alpha 90.0 _cell_angle_beta 19.8195 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.395222640000 0.256101050000 0.500585380000 1.000000000000 C2 C 0.300284610000 0.255994520000 0.522618450000 1.000000000000 C3 C 0.411753370000 0.256047160000 0.316500460000 1.000000000000 C4 C 0.294358310000 0.255931190000 0.370833880000 1.000000000000 C5 C 0.282843380000 0.255828290000 0.233321750000 1.000000000000 C6 C 0.277708400000 0.255802450000 0.087500880000 1.000000000000 C7 C 0.291303420000 0.255841610000 -0.079834680000 1.000000000000 C8 C 0.061913990000 0.255968940000 0.173608800000 1.000000000000 C9 C -0.060167120000 0.255985040000 0.387462710000 1.000000000000 C10 C 0.043613280000 0.255943320000 0.353187720000 1.000000000000 C11 C -0.066432360000 0.255941280000 0.558071790000 1.000000000000 C12 C 0.049408120000 0.255914920000 0.505733400000 1.000000000000 C13 C 0.060845510000 0.255922760000 0.643112510000 1.000000000000 C14 C 0.070121130000 0.255867770000 0.783349080000 1.000000000000 C15 C -0.033958250000 0.255712820000 0.987578520000 1.000000000000 N1 N 0.065337970000 0.255739140000 0.949241970000 1.000000000000 N2 N 0.288213280000 0.255984730000 0.696470010000 1.000000000000 N3 N 0.400480050000 0.255877060000 0.172671840000 1.000000000000 N4 N 0.389549600000 0.255744900000 0.033667910000 1.000000000000 N5 N 0.395048690000 0.255741500000 -0.124004730000 1.000000000000 N6 N -0.056966460000 0.255930260000 0.704039690000 1.000000000000 N7 N -0.046091430000 0.255863840000 0.843345080000 1.000000000000 H1 H 0.568884960000 0.256316440000 0.308175020000 1.000000000000 H2 H 0.585317090000 0.256184710000 0.114671160000 1.000000000000 H3 H 0.388656710000 0.255807010000 -0.250901130000 1.000000000000 H4 H -0.008499150000 0.255979970000 0.188767950000 1.000000000000 H5 H -0.233846010000 0.255989910000 0.583383420000 1.000000000000 H6 H -0.240036300000 0.255933000000 0.759694830000 1.000000000000 H7 H -0.207987610000 0.255531430000 1.188368550000 1.000000000000 #END data_mol10b_opt_2-QR-2-7555-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.4514 _cell_length_b 6.6778 _cell_length_c 15.0871 _cell_angle_alpha 71.3889 _cell_angle_beta 152.2084 _cell_angle_gamma 126.21890000000002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.249858050000 0.684434070000 0.796540450000 1.000000000000 C2 C 0.249953820000 0.783509270000 0.868467440000 1.000000000000 C3 C 0.249895060000 0.678451940000 0.963239810000 1.000000000000 C4 C 0.250000480000 0.799264360000 1.025241300000 1.000000000000 C5 C 0.250087770000 0.820079260000 1.173386390000 1.000000000000 C6 C 0.250097400000 0.834589750000 1.323413960000 1.000000000000 C7 C 0.250041910000 0.830576030000 1.476270240000 1.000000000000 C8 C 0.249906830000 1.057137880000 1.450685210000 1.000000000000 C9 C 0.249895520000 1.172861090000 1.358630800000 1.000000000000 C10 C 0.249949260000 1.065350720000 1.290291750000 1.000000000000 C11 C 0.249957070000 1.168929580000 1.195289950000 1.000000000000 C12 C 0.249995160000 1.049779860000 1.132983620000 1.000000000000 C13 C 0.250003710000 1.029151100000 0.985143070000 1.000000000000 C14 C 0.250075610000 1.010692960000 0.836659800000 1.000000000000 C15 C 0.250238420000 1.108161270000 0.736573080000 1.000000000000 N1 N 0.250222470000 1.005573690000 0.676628880000 1.000000000000 N2 N 0.249980560000 0.785478290000 0.707601130000 1.000000000000 N3 N 0.250049470000 0.699471670000 1.117492150000 1.000000000000 N4 N 0.250166180000 0.719791050000 1.266572440000 1.000000000000 N5 N 0.250153480000 0.723776340000 1.417859500000 1.000000000000 N6 N 0.249985270000 1.149869950000 1.040878090000 1.000000000000 N7 N 0.250068830000 1.129790810000 0.891752950000 1.000000000000 H1 H 0.249645840000 0.512631140000 0.816130080000 1.000000000000 H2 H 0.249760320000 0.507416830000 0.992366770000 1.000000000000 H3 H 0.250072840000 0.738347660000 1.550226690000 1.000000000000 H4 H 0.249886920000 1.130602040000 1.505115930000 1.000000000000 H5 H 0.249885980000 1.344241200000 1.335346610000 1.000000000000 H6 H 0.249961410000 1.339889550000 1.166277420000 1.000000000000 H7 H 0.250417200000 1.279797290000 0.708982900000 1.000000000000 #END data_mol10b_opt_2-QR-2-4972-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6782 _cell_length_b 6.4929 _cell_length_c 15.7264 _cell_angle_alpha 113.53730000000002 _cell_angle_beta 96.7725 _cell_angle_gamma 90.0858 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.018964820000 0.703371800000 0.953257860000 1.000000000000 C2 C -0.151862150000 0.631464430000 0.881434380000 1.000000000000 C3 C -0.141730480000 0.536622240000 0.786604210000 1.000000000000 C4 C -0.324345430000 0.474652010000 0.724716160000 1.000000000000 C5 C -0.493175520000 0.326473120000 0.576667310000 1.000000000000 C6 C -0.657739980000 0.176408220000 0.426657740000 1.000000000000 C7 C -0.806741150000 0.023505980000 0.273753480000 1.000000000000 C8 C -1.007966570000 0.049188530000 0.299209110000 1.000000000000 C9 C -1.031622460000 0.141315850000 0.391251350000 1.000000000000 C10 C -0.855650830000 0.209631740000 0.459637180000 1.000000000000 C11 C -0.864176550000 0.304702530000 0.554645470000 1.000000000000 C12 C -0.682632200000 0.366979200000 0.616982760000 1.000000000000 C13 C -0.514101150000 0.514854110000 0.764823500000 1.000000000000 C14 C -0.346970990000 0.663373160000 0.913370730000 1.000000000000 C15 C -0.343989990000 0.763528790000 1.013619370000 1.000000000000 N1 N -0.181477750000 0.823448980000 1.073540850000 1.000000000000 N2 N 0.007138670000 0.792378030000 1.042319300000 1.000000000000 N3 N -0.316740250000 0.382334830000 0.632515950000 1.000000000000 N4 N -0.485951480000 0.233220420000 0.483561520000 1.000000000000 N5 N -0.641295920000 0.081891320000 0.332269710000 1.000000000000 N6 N -0.690601930000 0.459151370000 0.709076980000 1.000000000000 N7 N -0.521185460000 0.608311900000 0.858277730000 1.000000000000 H1 H 0.170737190000 0.683706330000 0.933449870000 1.000000000000 H2 H -0.000111200000 0.507417430000 0.757337320000 1.000000000000 H3 H -0.788435920000 -0.050508620000 0.199828790000 1.000000000000 H4 H -1.135913720000 -0.005228490000 0.244763730000 1.000000000000 H5 H -1.179719860000 0.164675490000 0.414530650000 1.000000000000 H6 H -1.006095980000 0.333792080000 0.583666760000 1.000000000000 H7 H -0.487659300000 0.791196870000 1.041393880000 1.000000000000 #END data_mol10b_opt_14-QR-14-9089-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.5804 _cell_length_b 28.1543 _cell_length_c 24.7504 _cell_angle_alpha 90.0 _cell_angle_beta 164.6601 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.314162960000 0.315381620000 0.114721180000 1.000000000000 C2 C 0.566828420000 0.352948240000 0.144364590000 1.000000000000 C3 C 0.622569260000 0.400173980000 0.172713390000 1.000000000000 C4 C 0.882023600000 0.432900930000 0.199872940000 1.000000000000 C5 C 1.186860760000 0.508488940000 0.252618130000 1.000000000000 C6 C 1.487810290000 0.585014750000 0.305691820000 1.000000000000 C7 C 1.772296340000 0.662830030000 0.358882050000 1.000000000000 C8 C 1.990285950000 0.652162240000 0.360059090000 1.000000000000 C9 C 1.952200650000 0.606466580000 0.333098730000 1.000000000000 C10 C 1.696470870000 0.570559040000 0.304416870000 1.000000000000 C11 C 1.638534060000 0.523229750000 0.275891510000 1.000000000000 C12 C 1.380523170000 0.490285020000 0.248784410000 1.000000000000 C13 C 1.076524310000 0.414800970000 0.196210150000 1.000000000000 C14 C 0.773890720000 0.338976560000 0.143546130000 1.000000000000 C15 C 0.699215500000 0.288911060000 0.113060130000 1.000000000000 N1 N 0.465128680000 0.257365830000 0.087491850000 1.000000000000 N2 N 0.264768120000 0.271050010000 0.088267020000 1.000000000000 N3 N 0.939233600000 0.478836370000 0.227640830000 1.000000000000 N4 N 1.245270810000 0.554879280000 0.280707690000 1.000000000000 N5 N 1.536214620000 0.631952600000 0.333734700000 1.000000000000 N6 N 1.323955500000 0.444404950000 0.221103580000 1.000000000000 N7 N 1.018206140000 0.368230960000 0.168149190000 1.000000000000 H1 H 0.149075180000 0.323740870000 0.113710080000 1.000000000000 H2 H 0.476465750000 0.413353990000 0.175114290000 1.000000000000 H3 H 1.803778410000 0.699537330000 0.380588230000 1.000000000000 H4 H 2.179671700000 0.680626600000 0.382369590000 1.000000000000 H5 H 2.109700480000 0.596344570000 0.332670100000 1.000000000000 H6 H 1.784707030000 0.510179320000 0.273450830000 1.000000000000 H7 H 0.848953450000 0.276495210000 0.111248970000 1.000000000000 #END data_mol10b_opt_2-QR-2-6567-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.6942 _cell_length_b 15.0973 _cell_length_c 6.0783 _cell_angle_alpha 140.4839 _cell_angle_beta 135.2815 _cell_angle_gamma 27.0935 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.138126280000 0.176388680000 0.820338660000 1.000000000000 C2 C 0.185888410000 0.050306290000 0.902306950000 1.000000000000 C3 C 0.125882830000 0.018940760000 0.793154040000 1.000000000000 C4 C 0.185531430000 -0.110000250000 0.896458750000 1.000000000000 C5 C 0.188281080000 -0.264847350000 0.896311640000 1.000000000000 C6 C 0.187648960000 -0.417955190000 0.890268030000 1.000000000000 C7 C 0.177203650000 -0.563232180000 0.866894110000 1.000000000000 C8 C 0.296870730000 -0.668345040000 1.079711000000 1.000000000000 C9 C 0.362304920000 -0.645757580000 1.198513390000 1.000000000000 C10 C 0.309921780000 -0.518206250000 1.107966530000 1.000000000000 C11 C 0.369175850000 -0.485807770000 1.215894640000 1.000000000000 C12 C 0.310390310000 -0.357426040000 1.113852840000 1.000000000000 C13 C 0.307706870000 -0.202913690000 1.113924130000 1.000000000000 C14 C 0.306182010000 -0.048980300000 1.115945310000 1.000000000000 C15 C 0.362501800000 -0.008069020000 1.218552220000 1.000000000000 N1 N 0.312239310000 0.108513300000 1.131615880000 1.000000000000 N2 N 0.195708850000 0.204465510000 0.924892120000 1.000000000000 N3 N 0.128395410000 -0.141872270000 0.792259570000 1.000000000000 N4 N 0.130830910000 -0.297318140000 0.791469870000 1.000000000000 N5 N 0.124639910000 -0.445630890000 0.775592570000 1.000000000000 N6 N 0.367667780000 -0.325837730000 1.218222880000 1.000000000000 N7 N 0.365330240000 -0.170348740000 1.218804960000 1.000000000000 H1 H 0.047418770000 0.255698590000 0.659618040000 1.000000000000 H2 H 0.035042990000 0.088658770000 0.631739410000 1.000000000000 H3 H 0.125018720000 -0.581789690000 0.772087540000 1.000000000000 H4 H 0.332239870000 -0.762956140000 1.140545980000 1.000000000000 H5 H 0.453026830000 -0.721411520000 1.359803770000 1.000000000000 H6 H 0.459989670000 -0.555682660000 1.377508450000 1.000000000000 H7 H 0.453564650000 -0.079584160000 1.380227090000 1.000000000000 #END data_mol10b_opt_1-QR-1-1175-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6651 _cell_length_b 12.5544 _cell_length_c 18.8042 _cell_angle_alpha 139.1086 _cell_angle_beta 66.4598 _cell_angle_gamma 150.5119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.152252090000 0.559472000000 0.526356820000 1.000000000000 C2 C 0.649428670000 0.956826370000 0.604102280000 1.000000000000 C3 C 0.791519740000 1.214488810000 0.693866220000 1.000000000000 C4 C 1.297207270000 1.596990150000 0.762789700000 1.000000000000 C5 C 1.922092350000 2.208476920000 0.913050500000 1.000000000000 C6 C 2.540892390000 2.820571900000 1.064888950000 1.000000000000 C7 C 3.130619880000 3.423165270000 1.218593870000 1.000000000000 C8 C 3.524979530000 3.578343400000 1.205114200000 1.000000000000 C9 C 3.417046340000 3.343778960000 1.118683820000 1.000000000000 C10 C 2.914956820000 2.950617240000 1.044051090000 1.000000000000 C11 C 2.768936450000 2.690545520000 0.953991300000 1.000000000000 C12 C 2.265139660000 2.308223990000 0.884808440000 1.000000000000 C13 C 1.641490700000 1.697829210000 0.734836050000 1.000000000000 C14 C 1.019820030000 1.087121450000 0.584315180000 1.000000000000 C15 C 0.839989500000 0.799416200000 0.488759720000 1.000000000000 N1 N 0.381753420000 0.445395310000 0.422865990000 1.000000000000 N2 N 0.024000610000 0.320212760000 0.442230350000 1.000000000000 N3 N 1.440501510000 1.850227690000 0.850267460000 1.000000000000 N4 N 2.067855510000 2.464766690000 1.001434460000 1.000000000000 N5 N 2.668720580000 3.070032060000 1.153978960000 1.000000000000 N6 N 2.122915080000 2.055766200000 0.797481520000 1.000000000000 N7 N 1.495153770000 1.440636030000 0.646223330000 1.000000000000 H1 H -0.144868280000 0.443623680000 0.536860920000 1.000000000000 H2 H 0.533109760000 1.137113990000 0.713991780000 1.000000000000 H3 H 3.218872280000 3.612380760000 1.288065730000 1.000000000000 H4 H 3.898271820000 3.877647780000 1.263893640000 1.000000000000 H5 H 3.699621080000 3.445237260000 1.104502290000 1.000000000000 H6 H 3.028122450000 2.768735640000 0.934015320000 1.000000000000 H7 H 1.105558420000 0.883422320000 0.470200970000 1.000000000000 #END data_mol10b_opt_14-QR-14-2107-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.428 _cell_length_b 15.0314 _cell_length_c 45.2255 _cell_angle_alpha 90.0 _cell_angle_beta 173.3517 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.628963870000 0.398884140000 0.433794020000 1.000000000000 C2 C 0.885163210000 0.311723510000 0.512253950000 1.000000000000 C3 C 0.599599970000 0.232594600000 0.425944400000 1.000000000000 C4 C 0.914122320000 0.152088190000 0.522094660000 1.000000000000 C5 C 0.956972130000 0.000384910000 0.536099820000 1.000000000000 C6 C 0.983358490000 -0.152334820000 0.545120050000 1.000000000000 C7 C 0.960775490000 -0.305142440000 0.539262030000 1.000000000000 C8 C 1.563607250000 -0.314178610000 0.722664210000 1.000000000000 C9 C 1.877553020000 -0.239483530000 0.817647080000 1.000000000000 C10 C 1.597980580000 -0.154464510000 0.732064940000 1.000000000000 C11 C 1.879899260000 -0.074938480000 0.817273360000 1.000000000000 C12 C 1.569091990000 0.005785060000 0.722223970000 1.000000000000 C13 C 1.526234340000 0.157264540000 0.708199570000 1.000000000000 C14 C 1.488862720000 0.309130560000 0.695828780000 1.000000000000 C15 C 1.754232050000 0.394868000000 0.775934410000 1.000000000000 N1 N 1.487374010000 0.470633960000 0.694292450000 1.000000000000 N2 N 0.903113650000 0.472846150000 0.516654390000 1.000000000000 N3 N 0.642170100000 0.074809990000 0.439891420000 1.000000000000 N4 N 0.683486270000 -0.077722190000 0.453430010000 1.000000000000 N5 N 0.682003910000 -0.230126130000 0.453977750000 1.000000000000 N6 N 1.841625990000 0.082917030000 0.804597600000 1.000000000000 N7 N 1.799953990000 0.235687630000 0.790910960000 1.000000000000 H1 H 0.173382740000 0.405185890000 0.295254110000 1.000000000000 H2 H 0.144904540000 0.229299720000 0.287721730000 1.000000000000 H3 H 0.710412740000 -0.365240740000 0.463515190000 1.000000000000 H4 H 1.753942960000 -0.380013070000 0.780978160000 1.000000000000 H5 H 2.333411970000 -0.242268870000 0.956290910000 1.000000000000 H6 H 2.335034640000 -0.071896750000 0.955656410000 1.000000000000 H7 H 2.210177240000 0.396580020000 0.914539060000 1.000000000000 #END data_mol10b_opt_2-QR-2-14326-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.2231 _cell_length_b 13.4118 _cell_length_c 10.5364 _cell_angle_alpha 64.9937 _cell_angle_beta 73.1856 _cell_angle_gamma 40.7713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.093671120000 0.329982770000 0.697068070000 1.000000000000 C2 C -0.054251710000 0.290299120000 0.772426380000 1.000000000000 C3 C -0.250200300000 0.355703690000 0.871361330000 1.000000000000 C4 C -0.377559120000 0.303803250000 0.936382090000 1.000000000000 C5 C -0.683005200000 0.313639450000 1.091263550000 1.000000000000 C6 C -0.992438770000 0.326813120000 1.248216200000 1.000000000000 C7 C -1.307842720000 0.349578170000 1.408177180000 1.000000000000 C8 C -1.254387990000 0.232624850000 1.382241110000 1.000000000000 C9 C -1.064081370000 0.162188770000 1.286285900000 1.000000000000 C10 C -0.923433910000 0.206720810000 1.214427790000 1.000000000000 C11 C -0.727070750000 0.141976910000 1.115327130000 1.000000000000 C12 C -0.598926710000 0.193138470000 1.049771510000 1.000000000000 C13 C -0.294007770000 0.183340370000 0.895061850000 1.000000000000 C14 C 0.012311220000 0.172428200000 0.739588480000 1.000000000000 C15 C 0.219304590000 0.110194250000 0.634914170000 1.000000000000 N1 N 0.342578770000 0.153341080000 0.571957570000 1.000000000000 N2 N 0.277638900000 0.267439660000 0.604125540000 1.000000000000 N3 N -0.568174090000 0.366331700000 1.032528340000 1.000000000000 N4 N -0.875520390000 0.376570670000 1.188341450000 1.000000000000 N5 N -1.187613510000 0.395160410000 1.346617120000 1.000000000000 N6 N -0.408569490000 0.130517640000 0.953718030000 1.000000000000 N7 N -0.100919980000 0.120339970000 0.797550930000 1.000000000000 H1 H 0.052417850000 0.418399960000 0.717416030000 1.000000000000 H2 H -0.311044460000 0.445107690000 0.901568350000 1.000000000000 H3 H -1.460709380000 0.405814930000 1.485236000000 1.000000000000 H4 H -1.366430780000 0.203263650000 1.439406300000 1.000000000000 H5 H -1.015440330000 0.073272450000 1.262413020000 1.000000000000 H6 H -0.666599560000 0.052503970000 1.085439980000 1.000000000000 H7 H 0.277026800000 0.020740100000 0.606248590000 1.000000000000 #END data_mol10b_opt_14-QR-14-1668-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.9153 _cell_length_b 28.236 _cell_length_c 6.7941 _cell_angle_alpha 90.0 _cell_angle_beta 52.4037 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.704211700000 0.171413230000 0.616613310000 1.000000000000 C2 C 0.555741620000 0.133252390000 0.751772430000 1.000000000000 C3 C 0.595004160000 0.086228690000 0.683631910000 1.000000000000 C4 C 0.431709900000 0.052841750000 0.837150380000 1.000000000000 C5 C 0.308674700000 -0.023205930000 0.923990610000 1.000000000000 C6 C 0.190474320000 -0.100165660000 1.005131890000 1.000000000000 C7 C 0.088682850000 -0.178341590000 1.068200380000 1.000000000000 C8 C -0.120146710000 -0.168539670000 1.293998460000 1.000000000000 C9 C -0.172082900000 -0.123092970000 1.374548180000 1.000000000000 C10 C -0.017363910000 -0.086573690000 1.232017990000 1.000000000000 C11 C -0.055095850000 -0.039436880000 1.298554940000 1.000000000000 C12 C 0.107042930000 -0.005846400000 1.146518800000 1.000000000000 C13 C 0.229878070000 0.070090410000 1.059925380000 1.000000000000 C14 C 0.351119850000 0.146356610000 0.975265300000 1.000000000000 C15 C 0.323323230000 0.196258810000 1.033043620000 1.000000000000 N1 N 0.467179270000 0.228378480000 0.899412690000 1.000000000000 N2 N 0.665054230000 0.215541280000 0.683067720000 1.000000000000 N3 N 0.467679410000 0.007086770000 0.773314750000 1.000000000000 N4 N 0.344552730000 -0.069417750000 0.860022930000 1.000000000000 N5 N 0.235946150000 -0.146883310000 0.930730070000 1.000000000000 N6 N 0.070756060000 0.039849410000 1.210696000000 1.000000000000 N7 N 0.194084240000 0.116472860000 1.124048500000 1.000000000000 H1 H 0.861793130000 0.163727840000 0.445740800000 1.000000000000 H2 H 0.745383440000 0.073691280000 0.517690330000 1.000000000000 H3 H 0.129710560000 -0.214853180000 1.004245800000 1.000000000000 H4 H -0.231181850000 -0.197442250000 1.394778750000 1.000000000000 H5 H -0.327142070000 -0.113621400000 1.543542990000 1.000000000000 H6 H -0.205746420000 -0.027021670000 1.464579510000 1.000000000000 H7 H 0.171371600000 0.208023280000 1.200251850000 1.000000000000 #END data_mol10b_opt_14-QR-14-2950-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6493 _cell_length_b 12.9537 _cell_length_c 14.3487 _cell_angle_alpha 90.0 _cell_angle_beta 83.374 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.130652700000 0.126128250000 0.319057560000 1.000000000000 C2 C 0.298153220000 0.124989990000 0.246060990000 1.000000000000 C3 C 0.282414060000 0.127933860000 0.151191250000 1.000000000000 C4 C 0.462345210000 0.126282330000 0.088065560000 1.000000000000 C5 C 0.623374360000 0.127411400000 -0.061227440000 1.000000000000 C6 C 0.779998520000 0.128641180000 -0.212456220000 1.000000000000 C7 C 0.920807810000 0.130222910000 -0.366483360000 1.000000000000 C8 C 1.124551790000 0.125533590000 -0.342289240000 1.000000000000 C9 C 1.153718890000 0.122375800000 -0.250297370000 1.000000000000 C10 C 0.980851100000 0.123788760000 -0.180708820000 1.000000000000 C11 C 0.994984750000 0.120845070000 -0.085650650000 1.000000000000 C12 C 0.816160880000 0.122534710000 -0.022081660000 1.000000000000 C13 C 0.655423410000 0.121453980000 0.127001370000 1.000000000000 C14 C 0.496137500000 0.120357310000 0.276782860000 1.000000000000 C15 C 0.499017570000 0.117559390000 0.377161320000 1.000000000000 N1 N 0.339180150000 0.118926150000 0.438189760000 1.000000000000 N2 N 0.147759360000 0.123352680000 0.408141520000 1.000000000000 N3 N 0.449303190000 0.129154460000 -0.004187190000 1.000000000000 N4 N 0.610663410000 0.130317460000 -0.154389130000 1.000000000000 N5 N 0.757944400000 0.131751200000 -0.306842560000 1.000000000000 N6 N 0.829564450000 0.119678250000 0.070062760000 1.000000000000 N7 N 0.668019200000 0.118612300000 0.220513160000 1.000000000000 H1 H -0.023065600000 0.129525600000 0.300199490000 1.000000000000 H2 H 0.138349660000 0.131451560000 0.122799070000 1.000000000000 H3 H 0.898080490000 0.132756690000 -0.440371980000 1.000000000000 H4 H 1.249966230000 0.124654210000 -0.397614230000 1.000000000000 H5 H 1.303939090000 0.118836460000 -0.227941250000 1.000000000000 H6 H 1.139332030000 0.117263450000 -0.057506620000 1.000000000000 H7 H 0.645056650000 0.114067980000 0.404046480000 1.000000000000 #END data_mol10b_opt_14-QR-14-5236-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.3022 _cell_length_b 16.6327 _cell_length_c 22.6684 _cell_angle_alpha 90.0 _cell_angle_beta 47.9856 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.941538360000 0.268652110000 0.596671550000 1.000000000000 C2 C 0.958789450000 0.238181880000 0.535152600000 1.000000000000 C3 C 0.952761090000 0.158090340000 0.520426120000 1.000000000000 C4 C 0.971964780000 0.137825560000 0.457422320000 1.000000000000 C5 C 0.985052750000 0.044016890000 0.382339850000 1.000000000000 C6 C 0.997668850000 -0.052134220000 0.308079680000 1.000000000000 C7 C 1.008340630000 -0.153310340000 0.237661630000 1.000000000000 C8 C 1.034843110000 -0.098238890000 0.185530780000 1.000000000000 C9 C 1.042544240000 -0.018164660000 0.195905180000 1.000000000000 C10 C 1.024175600000 0.008595050000 0.258275770000 1.000000000000 C11 C 1.030117640000 0.088561910000 0.273476380000 1.000000000000 C12 C 1.010778660000 0.109379850000 0.336295800000 1.000000000000 C13 C 0.997522640000 0.203067640000 0.411278400000 1.000000000000 C14 C 0.984348080000 0.297576600000 0.486011680000 1.000000000000 C15 C 0.988821450000 0.379929370000 0.505469670000 1.000000000000 N1 N 0.971823920000 0.401969230000 0.562454700000 1.000000000000 N2 N 0.947349580000 0.344262660000 0.609865970000 1.000000000000 N3 N 0.966166450000 0.060335600000 0.442495880000 1.000000000000 N4 N 0.979195190000 -0.034156910000 0.367145080000 1.000000000000 N5 N 0.990648830000 -0.132927280000 0.295245140000 1.000000000000 N6 N 1.016537390000 0.186844080000 0.351109100000 1.000000000000 N7 N 1.003089810000 0.281506570000 0.426611830000 1.000000000000 H1 H 0.922154660000 0.226610460000 0.635802220000 1.000000000000 H2 H 0.933989340000 0.109948480000 0.554955970000 1.000000000000 H3 H 1.002197080000 -0.217505260000 0.229138580000 1.000000000000 H4 H 1.047916210000 -0.121598870000 0.139311230000 1.000000000000 H5 H 1.062101690000 0.026123280000 0.158401880000 1.000000000000 H6 H 1.049178290000 0.136550820000 0.238784810000 1.000000000000 H7 H 1.007680720000 0.427184730000 0.470095080000 1.000000000000 #END data_mol10b_opt_14-QR-14-7404-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2753 _cell_length_b 12.6631 _cell_length_c 29.8331 _cell_angle_alpha 90.0 _cell_angle_beta 131.2084 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.915369790000 0.366593100000 0.844393720000 1.000000000000 C2 C 0.794311000000 0.282097440000 0.862417680000 1.000000000000 C3 C 0.555024190000 0.196394060000 0.827827570000 1.000000000000 C4 C 0.462643620000 0.119702030000 0.852132480000 1.000000000000 C5 C 0.151372200000 -0.034366240000 0.843878930000 1.000000000000 C6 C -0.166335170000 -0.189742060000 0.833897880000 1.000000000000 C7 C -0.496573920000 -0.346046740000 0.819076690000 1.000000000000 C8 C -0.365929620000 -0.344739430000 0.877508970000 1.000000000000 C9 C -0.129148990000 -0.263051220000 0.914498420000 1.000000000000 C10 C -0.018118180000 -0.181179350000 0.894052760000 1.000000000000 C11 C 0.220987970000 -0.095123530000 0.928300190000 1.000000000000 C12 C 0.315082280000 -0.018175430000 0.904426970000 1.000000000000 C13 C 0.626095060000 0.135644150000 0.912693930000 1.000000000000 C14 C 0.939439580000 0.289940380000 0.921553200000 1.000000000000 C15 C 1.187967520000 0.382013420000 0.954739070000 1.000000000000 N1 N 1.282357050000 0.454679680000 0.934756780000 1.000000000000 N2 N 1.140987490000 0.446812040000 0.877458760000 1.000000000000 N3 N 0.230922510000 0.036101490000 0.819068590000 1.000000000000 N4 N -0.082423920000 -0.118845480000 0.810606130000 1.000000000000 N5 N -0.406452600000 -0.274379750000 0.797905640000 1.000000000000 N6 N 0.546726900000 0.065277800000 0.937549270000 1.000000000000 N7 N 0.860947820000 0.220419700000 0.946064560000 1.000000000000 H1 H 0.814800870000 0.365133290000 0.800084060000 1.000000000000 H2 H 0.434474140000 0.185141110000 0.782841000000 1.000000000000 H3 H -0.686477560000 -0.411737290000 0.789542370000 1.000000000000 H4 H -0.458370000000 -0.408596930000 0.890779340000 1.000000000000 H5 H -0.021549550000 -0.257951820000 0.959049520000 1.000000000000 H6 H 0.340812650000 -0.084093770000 0.973264800000 1.000000000000 H7 H 1.305568110000 0.391663740000 0.999733070000 1.000000000000 #END data_mol10b_opt_1-QR-1-43-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.1328 _cell_length_b 10.9754 _cell_length_c 6.6599 _cell_angle_alpha 61.2669 _cell_angle_beta 93.5837 _cell_angle_gamma 58.9667 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.163845410000 0.529597220000 0.318371800000 1.000000000000 C2 C 0.239748740000 0.600394290000 0.416335390000 1.000000000000 C3 C 0.328661090000 0.698664980000 0.305048490000 1.000000000000 C4 C 0.395769780000 0.758944270000 0.425626640000 1.000000000000 C5 C 0.543393180000 0.908631980000 0.440391910000 1.000000000000 C6 C 0.692754010000 1.060380450000 0.448760430000 1.000000000000 C7 C 0.844162790000 1.215401440000 0.438189310000 1.000000000000 C8 C 0.830209380000 1.184758320000 0.670930180000 1.000000000000 C9 C 0.744675190000 1.089037460000 0.793107130000 1.000000000000 C10 C 0.671567240000 1.022013730000 0.686134850000 1.000000000000 C11 C 0.582473590000 0.923555090000 0.796002630000 1.000000000000 C12 C 0.514810690000 0.862893740000 0.676907100000 1.000000000000 C13 C 0.367275510000 0.713485210000 0.662166090000 1.000000000000 C14 C 0.219062430000 0.563362920000 0.649568870000 1.000000000000 C15 C 0.124270580000 0.459837370000 0.753165920000 1.000000000000 N1 N 0.059884550000 0.401237370000 0.650973040000 1.000000000000 N2 N 0.080368910000 0.437305510000 0.425207430000 1.000000000000 N3 N 0.482190640000 0.854520290000 0.319653840000 1.000000000000 N4 N 0.630648180000 1.005158390000 0.333825880000 1.000000000000 N5 N 0.780793960000 1.158409920000 0.331424710000 1.000000000000 N6 N 0.428457570000 0.767448340000 0.783115120000 1.000000000000 N7 N 0.279502000000 0.616706370000 0.768871040000 1.000000000000 H1 H 0.175344130000 0.553108860000 0.142376920000 1.000000000000 H2 H 0.349468610000 0.731806120000 0.129305100000 1.000000000000 H3 H 0.912866560000 1.292282110000 0.340757170000 1.000000000000 H4 H 0.887789910000 1.238390280000 0.743667980000 1.000000000000 H5 H 0.730009820000 1.061849300000 0.969182230000 1.000000000000 H6 H 0.562078780000 0.890566270000 0.971872270000 1.000000000000 H7 H 0.104913050000 0.428229450000 0.929386940000 1.000000000000 #END