data_mol5b_opt_14-QR-14-3232-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2496 _cell_length_b 20.0729 _cell_length_c 25.1566 _cell_angle_alpha 90.0 _cell_angle_beta 144.9097 _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 0.627087790000 0.899592180000 0.309530590000 1.000000000000 C2 C 0.558355840000 0.964730760000 0.276608130000 1.000000000000 C3 C 0.344108450000 1.032676940000 0.176770400000 1.000000000000 C4 C 0.120639170000 1.097044500000 0.073093260000 1.000000000000 C5 C -0.049177440000 1.100321960000 -0.004205050000 1.000000000000 C6 C -0.121762080000 1.161123210000 -0.038846400000 1.000000000000 C7 C -0.293611580000 1.168819030000 -0.117001340000 1.000000000000 C8 C -0.115450260000 1.282248610000 -0.039613400000 1.000000000000 C9 C -0.026490260000 1.222184190000 0.002618400000 1.000000000000 C10 C 0.138811330000 1.220782370000 0.077916730000 1.000000000000 C11 C 0.215831280000 1.159140460000 0.114812840000 1.000000000000 C12 C 0.381033680000 1.154344790000 0.190605020000 1.000000000000 C13 C 0.449130630000 1.091854610000 0.223494310000 1.000000000000 C14 C 0.614165990000 1.083355620000 0.299628960000 1.000000000000 C15 C 0.670429030000 1.019595860000 0.327036660000 1.000000000000 C16 C 0.833783120000 1.002576340000 0.402751030000 1.000000000000 N1 N 0.884736310000 0.942211810000 0.427520400000 1.000000000000 N2 N 0.777321840000 0.888808750000 0.378992960000 1.000000000000 N3 N 0.402941750000 0.970342270000 0.205067160000 1.000000000000 N4 N 0.185404300000 1.036819270000 0.104123460000 1.000000000000 N5 N -0.364196310000 1.225391940000 -0.150701910000 1.000000000000 N6 N -0.271265140000 1.284501110000 -0.110402150000 1.000000000000 H1 H 0.547909280000 0.856268710000 0.273871470000 1.000000000000 H2 H -0.118622330000 1.053752110000 -0.034507110000 1.000000000000 H3 H -0.373284210000 1.124590740000 -0.151773820000 1.000000000000 H4 H -0.050242800000 1.330233400000 -0.011488750000 1.000000000000 H5 H 0.210393080000 1.266890380000 0.109258550000 1.000000000000 H6 H 0.456628780000 1.199161470000 0.224092990000 1.000000000000 H7 H 0.694393700000 1.126553340000 0.335523540000 1.000000000000 H8 H 0.923852240000 1.042091420000 0.443505780000 1.000000000000 #END data_mol5b_opt_14-QR-14-4556-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.2935 _cell_length_b 18.709 _cell_length_c 17.0842 _cell_angle_alpha 90.0 _cell_angle_beta 167.9694 _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 0.658590130000 0.308672710000 0.553377040000 1.000000000000 C2 C 0.548549200000 0.276191670000 0.510764820000 1.000000000000 C3 C 0.420963280000 0.178040580000 0.452251540000 1.000000000000 C4 C 0.298928660000 0.076224990000 0.395546720000 1.000000000000 C5 C 0.280098130000 0.000593500000 0.378823320000 1.000000000000 C6 C 0.176548010000 -0.033573620000 0.338128390000 1.000000000000 C7 C 0.150839850000 -0.110008930000 0.319164280000 1.000000000000 C8 C -0.018458660000 -0.034988840000 0.269416380000 1.000000000000 C9 C 0.085557550000 0.006648320000 0.311511460000 1.000000000000 C10 C 0.101226890000 0.080344860000 0.327019590000 1.000000000000 C11 C 0.206930830000 0.116784400000 0.369076860000 1.000000000000 C12 C 0.228978900000 0.191110130000 0.387529220000 1.000000000000 C13 C 0.335390790000 0.223641880000 0.429347230000 1.000000000000 C14 C 0.364041760000 0.298412540000 0.450614140000 1.000000000000 C15 C 0.471268480000 0.325548340000 0.491799380000 1.000000000000 C16 C 0.513721920000 0.399980400000 0.517995940000 1.000000000000 N1 N 0.614790270000 0.424481010000 0.556491620000 1.000000000000 N2 N 0.689723190000 0.376925550000 0.574628070000 1.000000000000 N3 N 0.525602760000 0.205969240000 0.492298620000 1.000000000000 N4 N 0.400844360000 0.106845120000 0.435138070000 1.000000000000 N5 N 0.054076000000 -0.143260380000 0.280841310000 1.000000000000 N6 N -0.034282340000 -0.104213900000 0.254766330000 1.000000000000 H1 H 0.720200450000 0.273747340000 0.568993540000 1.000000000000 H2 H 0.349459700000 -0.028830340000 0.399080220000 1.000000000000 H3 H 0.216124980000 -0.143745860000 0.337765560000 1.000000000000 H4 H -0.090875490000 -0.007763540000 0.247496890000 1.000000000000 H5 H 0.032894460000 0.110804230000 0.307339850000 1.000000000000 H6 H 0.163638850000 0.223758450000 0.369593880000 1.000000000000 H7 H 0.302208150000 0.333497410000 0.434593270000 1.000000000000 H8 H 0.459190180000 0.439920090000 0.505579790000 1.000000000000 #END data_mol5b_opt_15-QR-15-3624-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.6251 _cell_length_b 18.731 _cell_length_c 33.9018 _cell_angle_alpha 90.0 _cell_angle_beta 15.459399999999999 _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 0.402225820000 0.689925190000 0.098693780000 1.000000000000 C2 C 0.461054980000 0.722684340000 0.036276710000 1.000000000000 C3 C 0.525692250000 0.821101520000 -0.030097410000 1.000000000000 C4 C 0.587969610000 0.923159320000 -0.093384690000 1.000000000000 C5 C 0.596151670000 0.998761070000 -0.098558140000 1.000000000000 C6 C 0.651189420000 1.033187120000 -0.156867250000 1.000000000000 C7 C 0.663600150000 1.109608620000 -0.166369140000 1.000000000000 C8 C 0.755432410000 1.035165280000 -0.270921490000 1.000000000000 C9 C 0.700811610000 0.993273590000 -0.213223430000 1.000000000000 C10 C 0.694582150000 0.919612130000 -0.209949020000 1.000000000000 C11 C 0.639057470000 0.882906700000 -0.150942690000 1.000000000000 C12 C 0.630679260000 0.808591590000 -0.144777780000 1.000000000000 C13 C 0.574747350000 0.775787190000 -0.085098630000 1.000000000000 C14 C 0.563725570000 0.701003830000 -0.075661470000 1.000000000000 C15 C 0.506824300000 0.673589120000 -0.014833370000 1.000000000000 C16 C 0.488664930000 0.599102700000 0.002549910000 1.000000000000 N1 N 0.434641600000 0.574339960000 0.060199440000 1.000000000000 N2 N 0.389679720000 0.621645390000 0.110110170000 1.000000000000 N3 N 0.469519420000 0.792905980000 0.029585190000 1.000000000000 N4 N 0.533605990000 0.892281650000 -0.035687020000 1.000000000000 N5 N 0.714759880000 1.143101840000 -0.220602680000 1.000000000000 N6 N 0.762490220000 1.104357290000 -0.275036740000 1.000000000000 H1 H 0.365657570000 0.724648060000 0.139219230000 1.000000000000 H2 H 0.557956140000 1.027953310000 -0.055438870000 1.000000000000 H3 H 0.628188300000 1.143117140000 -0.125756560000 1.000000000000 H4 H 0.794612080000 1.008181150000 -0.315279960000 1.000000000000 H5 H 0.732408620000 0.889381690000 -0.252645040000 1.000000000000 H6 H 0.667766880000 0.776161650000 -0.186405890000 1.000000000000 H7 H 0.599717680000 0.666126040000 -0.115883740000 1.000000000000 H8 H 0.521659640000 0.559350140000 -0.034274580000 1.000000000000 #END data_mol5b_opt_14-QR-14-2149-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.288 _cell_length_b 18.7326 _cell_length_c 20.149 _cell_angle_alpha 90.0 _cell_angle_beta 148.8257 _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 0.971253070000 0.809359730000 0.591895800000 1.000000000000 C2 C 0.984161760000 0.776657350000 0.530481520000 1.000000000000 C3 C 0.987478370000 0.678325250000 0.463647070000 1.000000000000 C4 C 0.988502860000 0.576353720000 0.399754240000 1.000000000000 C5 C 0.975700970000 0.500789720000 0.392988840000 1.000000000000 C6 C 0.987227610000 0.466417970000 0.335521110000 1.000000000000 C7 C 0.975146200000 0.390038570000 0.324547660000 1.000000000000 C8 C 1.023153310000 0.464514110000 0.224578320000 1.000000000000 C9 C 1.012827320000 0.506349510000 0.281639560000 1.000000000000 C10 C 1.025590660000 0.579975980000 0.286524500000 1.000000000000 C11 C 1.013744570000 0.616626920000 0.344743130000 1.000000000000 C12 C 1.024619890000 0.690907550000 0.352495920000 1.000000000000 C13 C 1.011753720000 0.723658960000 0.411281550000 1.000000000000 C14 C 1.020908780000 0.798407370000 0.422256530000 1.000000000000 C15 C 1.006996640000 0.825769930000 0.482022030000 1.000000000000 C16 C 1.013345090000 0.900216970000 0.500724960000 1.000000000000 N1 N 1.000244210000 0.924930090000 0.557327140000 1.000000000000 N2 N 0.978565390000 0.877606200000 0.604644800000 1.000000000000 N3 N 0.974671730000 0.706467620000 0.522293780000 1.000000000000 N4 N 0.976590320000 0.607178870000 0.456542220000 1.000000000000 N5 N 0.985792310000 0.356596030000 0.271054880000 1.000000000000 N6 N 1.010955720000 0.395356920000 0.218999940000 1.000000000000 H1 H 0.954129610000 0.774620750000 0.630409140000 1.000000000000 H2 H 0.956721910000 0.471582220000 0.434232030000 1.000000000000 H3 H 0.955516360000 0.356519900000 0.363278660000 1.000000000000 H4 H 1.042626270000 0.491514020000 0.182059350000 1.000000000000 H5 H 1.044497160000 0.610221270000 0.245721940000 1.000000000000 H6 H 1.042899550000 0.723352350000 0.312809610000 1.000000000000 H7 H 1.038578650000 0.833299520000 0.384017750000 1.000000000000 H8 H 1.030175890000 0.939981160000 0.465928510000 1.000000000000 #END data_mol5b_opt_14-QR-14-2290-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.2859 _cell_length_b 20.0732 _cell_length_c 9.1113 _cell_angle_alpha 90.0 _cell_angle_beta 161.4561 _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 0.381237410000 0.897940950000 0.066190590000 1.000000000000 C2 C 0.447144480000 0.963324190000 0.167804620000 1.000000000000 C3 C 0.645130730000 1.032014380000 0.469362250000 1.000000000000 C4 C 0.850203710000 1.097154150000 0.781184180000 1.000000000000 C5 C 1.001707930000 1.101007200000 1.009665100000 1.000000000000 C6 C 1.070995490000 1.162066060000 1.116311090000 1.000000000000 C7 C 1.224026330000 1.170343530000 1.347044610000 1.000000000000 C8 C 1.075843200000 1.283197070000 1.128433380000 1.000000000000 C9 C 0.991477900000 1.222818250000 0.998902950000 1.000000000000 C10 C 0.843794470000 1.220855550000 0.776133600000 1.000000000000 C11 C 0.769775840000 1.158938900000 0.662084840000 1.000000000000 C12 C 0.620434460000 1.153578000000 0.436192620000 1.000000000000 C13 C 0.554208090000 1.090842870000 0.333827760000 1.000000000000 C14 C 0.403674080000 1.081775600000 0.105647020000 1.000000000000 C15 C 0.348341140000 1.017811950000 0.019807070000 1.000000000000 C16 C 0.198274590000 1.000227150000 -0.208106600000 1.000000000000 N1 N 0.148370750000 0.939678560000 -0.285491620000 1.000000000000 N2 N 0.243726580000 0.886638960000 -0.142438680000 1.000000000000 N3 N 0.588418760000 0.969469570000 0.381765190000 1.000000000000 N4 N 0.788058970000 1.036698260000 0.685370610000 1.000000000000 N5 N 1.291484530000 1.227167190000 1.450871940000 1.000000000000 N6 N 1.214412990000 1.285976510000 1.337251470000 1.000000000000 H1 H 0.451207960000 0.854884590000 0.171008590000 1.000000000000 H2 H 1.059955570000 1.054663230000 1.095751170000 1.000000000000 H3 H 1.290754770000 1.126374010000 1.445727110000 1.000000000000 H4 H 1.022184560000 1.330972520000 1.049553570000 1.000000000000 H5 H 0.783422910000 1.266729840000 0.686766980000 1.000000000000 H6 H 0.555437090000 1.198144520000 0.339486060000 1.000000000000 H7 H 0.333573750000 1.124704860000 0.000902840000 1.000000000000 H8 H 0.118175980000 1.039437150000 -0.328375220000 1.000000000000 #END data_mol5b_opt_15-QR-15-13043-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3724 _cell_length_b 20.0814 _cell_length_c 18.8152 _cell_angle_alpha 90.0 _cell_angle_beta 144.5194 _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 0.252746240000 0.850046450000 0.193963740000 1.000000000000 C2 C 0.253187280000 0.784858490000 0.226567460000 1.000000000000 C3 C 0.253866500000 0.716712300000 0.324646620000 1.000000000000 C4 C 0.254182970000 0.652135560000 0.426185790000 1.000000000000 C5 C 0.253584180000 0.648686360000 0.501151120000 1.000000000000 C6 C 0.254051120000 0.587830030000 0.535442120000 1.000000000000 C7 C 0.253291640000 0.579962710000 0.611129840000 1.000000000000 C8 C 0.255959190000 0.466746560000 0.537921630000 1.000000000000 C9 C 0.255380120000 0.526883770000 0.496140590000 1.000000000000 C10 C 0.255870270000 0.528453860000 0.423047480000 1.000000000000 C11 C 0.255171140000 0.590156190000 0.386376750000 1.000000000000 C12 C 0.255124190000 0.595121230000 0.312382600000 1.000000000000 C13 C 0.254351010000 0.657662640000 0.279562530000 1.000000000000 C14 C 0.253905660000 0.666331300000 0.204920660000 1.000000000000 C15 C 0.253222350000 0.730129160000 0.177514820000 1.000000000000 C16 C 0.252540360000 0.747314610000 0.103082720000 1.000000000000 N1 N 0.252025190000 0.807712230000 0.078387440000 1.000000000000 N2 N 0.252222090000 0.860983770000 0.125766270000 1.000000000000 N3 N 0.253477150000 0.779086900000 0.296601870000 1.000000000000 N4 N 0.253738290000 0.712407880000 0.395436410000 1.000000000000 N5 N 0.253806050000 0.523335040000 0.644529980000 1.000000000000 N6 N 0.255272380000 0.464336820000 0.606466060000 1.000000000000 H1 H 0.252837440000 0.893271790000 0.228728800000 1.000000000000 H2 H 0.252738070000 0.695171270000 0.529963840000 1.000000000000 H3 H 0.252166590000 0.624097610000 0.644095590000 1.000000000000 H4 H 0.257042030000 0.418841750000 0.511417910000 1.000000000000 H5 H 0.256657030000 0.482433110000 0.393173770000 1.000000000000 H6 H 0.255593080000 0.550396950000 0.280168450000 1.000000000000 H7 H 0.254088080000 0.623231490000 0.170135310000 1.000000000000 H8 H 0.252398000000 0.707907760000 0.063298390000 1.000000000000 #END data_mol5b_opt_14-QR-14-261-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.2829 _cell_length_b 17.4243 _cell_length_c 19.7752 _cell_angle_alpha 90.0 _cell_angle_beta 10.5679 _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 0.372692000000 0.817810780000 0.018156760000 1.000000000000 C2 C 0.458051870000 0.780897510000 -0.000099600000 1.000000000000 C3 C 0.443338950000 0.676815970000 0.084860430000 1.000000000000 C4 C 0.415730480000 0.569166010000 0.179030000000 1.000000000000 C5 C 0.302014610000 0.491716980000 0.296360860000 1.000000000000 C6 C 0.375407750000 0.453338800000 0.285620550000 1.000000000000 C7 C 0.270048190000 0.374794730000 0.399130460000 1.000000000000 C8 C 0.627221010000 0.445013600000 0.158430670000 1.000000000000 C9 C 0.567595010000 0.490961830000 0.156126980000 1.000000000000 C10 C 0.682361240000 0.566315160000 0.039674650000 1.000000000000 C11 C 0.611222190000 0.607038100000 0.047274820000 1.000000000000 C12 C 0.720680790000 0.683176870000 -0.067392010000 1.000000000000 C13 C 0.641576310000 0.719953140000 -0.052688160000 1.000000000000 C14 C 0.744544300000 0.796721550000 -0.164695870000 1.000000000000 C15 C 0.653914610000 0.828073620000 -0.139746570000 1.000000000000 C16 C 0.738633290000 0.904969950000 -0.242275910000 1.000000000000 N1 N 0.650697140000 0.933451190000 -0.216510590000 1.000000000000 N2 N 0.460453580000 0.888051930000 -0.080973140000 1.000000000000 N3 N 0.356525190000 0.708924170000 0.107472800000 1.000000000000 N4 N 0.337817940000 0.603892460000 0.194896300000 1.000000000000 N5 N 0.335855720000 0.337603030000 0.391628700000 1.000000000000 N6 N 0.521779760000 0.374154400000 0.266404400000 1.000000000000 H1 H 0.224347780000 0.784703210000 0.122102860000 1.000000000000 H2 H 0.157175700000 0.464318340000 0.393389740000 1.000000000000 H3 H 0.123705060000 0.342828380000 0.500070320000 1.000000000000 H4 H 0.771136860000 0.470109820000 0.063801170000 1.000000000000 H5 H 0.827983250000 0.594791670000 -0.058619370000 1.000000000000 H6 H 0.867607210000 0.713930460000 -0.168344410000 1.000000000000 H7 H 0.892425650000 0.830027310000 -0.268293030000 1.000000000000 H8 H 0.887040340000 0.943412820000 -0.350221140000 1.000000000000 #END data_mol5b_opt_61-QR-61-3303-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.1274 _cell_length_b 18.75 _cell_length_c 6.6543 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _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 5 1/2-x,-y,1/2+z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 1/2+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 0.899993490000 0.689649150000 0.498844600000 1.000000000000 C2 C 0.964999460000 0.722224570000 0.498931130000 1.000000000000 C3 C 1.032890300000 0.820389030000 0.498823410000 1.000000000000 C4 C 1.097215810000 0.922200500000 0.499048310000 1.000000000000 C5 C 1.100579710000 0.997726330000 0.499690960000 1.000000000000 C6 C 1.161262270000 1.031977070000 0.499718080000 1.000000000000 C7 C 1.169033200000 1.108312320000 0.500555260000 1.000000000000 C8 C 1.282068510000 1.033664280000 0.498782000000 1.000000000000 C9 C 1.222110910000 0.991953650000 0.498869680000 1.000000000000 C10 C 1.220619770000 0.918362400000 0.498350190000 1.000000000000 C11 C 1.159095270000 0.881837350000 0.498546070000 1.000000000000 C12 C 1.154217140000 0.807603210000 0.498532370000 1.000000000000 C13 C 1.091851450000 0.774977790000 0.498796210000 1.000000000000 C14 C 1.083278290000 0.700286120000 0.499148320000 1.000000000000 C15 C 1.019653620000 0.673047920000 0.499314600000 1.000000000000 C16 C 1.002582640000 0.598673680000 0.499834300000 1.000000000000 N1 N 0.942347890000 0.574076390000 0.499861400000 1.000000000000 N2 N 0.889150190000 0.621460560000 0.499258830000 1.000000000000 N3 N 0.970686680000 0.792366180000 0.498709070000 1.000000000000 N4 N 1.037112350000 0.891493370000 0.499004730000 1.000000000000 N5 N 1.225497750000 1.141640720000 0.500501630000 1.000000000000 N6 N 1.284401750000 1.102789120000 0.499501960000 1.000000000000 H1 H 0.856831750000 0.724439600000 0.498422640000 1.000000000000 H2 H 1.054170660000 1.027002850000 0.500171500000 1.000000000000 H3 H 1.124964150000 1.141896810000 0.501332270000 1.000000000000 H4 H 1.329892160000 1.006589520000 0.498078490000 1.000000000000 H5 H 1.266566730000 0.888049990000 0.497924560000 1.000000000000 H6 H 1.198872550000 0.775097690000 0.498411230000 1.000000000000 H7 H 1.126315200000 0.665340020000 0.499297820000 1.000000000000 H8 H 1.041939700000 0.558867290000 0.500275450000 1.000000000000 #END data_mol5b_opt_14-QR-14-1872-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.6334 _cell_length_b 19.0811 _cell_length_c 18.2923 _cell_angle_alpha 90.0 _cell_angle_beta 77.8116 _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 0.187717060000 0.881583110000 0.185243110000 1.000000000000 C2 C 0.200415090000 0.948904930000 0.220676490000 1.000000000000 C3 C 0.059851880000 1.021453540000 0.322660290000 1.000000000000 C4 C -0.093869790000 1.090467610000 0.428238730000 1.000000000000 C5 C -0.268901040000 1.096451000000 0.504955520000 1.000000000000 C6 C -0.266327840000 1.159433260000 0.541920130000 1.000000000000 C7 C -0.436847260000 1.169915240000 0.619639400000 1.000000000000 C8 C -0.103650810000 1.282604000000 0.548031290000 1.000000000000 C9 C -0.087177380000 1.220091350000 0.503545390000 1.000000000000 C10 C 0.086029530000 1.216071070000 0.428870240000 1.000000000000 C11 C 0.088084790000 1.152132550000 0.389590930000 1.000000000000 C12 C 0.258926000000 1.144595170000 0.314186500000 1.000000000000 C13 C 0.250586470000 1.079928910000 0.278833920000 1.000000000000 C14 C 0.417964760000 1.068579770000 0.202863280000 1.000000000000 C15 C 0.394822950000 1.002826720000 0.172913530000 1.000000000000 C16 C 0.549877760000 0.982819380000 0.096964600000 1.000000000000 N1 N 0.524912670000 0.920622580000 0.069803660000 1.000000000000 N2 N 0.336470880000 0.868141690000 0.115783610000 1.000000000000 N3 N 0.040116230000 0.957145760000 0.291941590000 1.000000000000 N4 N -0.104143590000 1.028199280000 0.394884830000 1.000000000000 N5 N -0.438069720000 1.228577250000 0.655504950000 1.000000000000 N6 N -0.264674400000 1.287309130000 0.618230950000 1.000000000000 H1 H 0.043678850000 0.838870380000 0.218852010000 1.000000000000 H2 H -0.402816250000 1.050159010000 0.532942160000 1.000000000000 H3 H -0.577337920000 1.126128790000 0.652106490000 1.000000000000 H4 H 0.026607020000 1.330432930000 0.522307090000 1.000000000000 H5 H 0.221868550000 1.261851660000 0.399821950000 1.000000000000 H6 H 0.398703880000 1.188957080000 0.282896870000 1.000000000000 H7 H 0.561764180000 1.111184510000 0.169066150000 1.000000000000 H8 H 0.700652900000 1.021482020000 0.058133450000 1.000000000000 #END data_mol5b_opt_14-QR-14-3007-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.6727 _cell_length_b 18.0679 _cell_length_c 19.1852 _cell_angle_alpha 90.0 _cell_angle_beta 74.4951 _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 1.000243850000 0.110381530000 0.186157000000 1.000000000000 C2 C 1.064701360000 0.043205630000 0.221857230000 1.000000000000 C3 C 1.006290830000 -0.026955780000 0.323815890000 1.000000000000 C4 C 0.933121070000 -0.093482070000 0.429282220000 1.000000000000 C5 C 0.790318880000 -0.097082690000 0.505549140000 1.000000000000 C6 C 0.843026680000 -0.159785350000 0.542750140000 1.000000000000 C7 C 0.707038080000 -0.167965460000 0.620020000000 1.000000000000 C8 C 1.080237700000 -0.284443880000 0.549804130000 1.000000000000 C9 C 1.043437890000 -0.222502220000 0.505110080000 1.000000000000 C10 C 1.185944220000 -0.220854000000 0.430871500000 1.000000000000 C11 C 1.135678970000 -0.157311270000 0.391332400000 1.000000000000 C12 C 1.271928750000 -0.152233880000 0.316278100000 1.000000000000 C13 C 1.212225980000 -0.087833530000 0.280630950000 1.000000000000 C14 C 1.341472140000 -0.078989610000 0.204939350000 1.000000000000 C15 C 1.268849860000 -0.013277990000 0.174671520000 1.000000000000 C16 C 1.380388340000 0.004320480000 0.098919680000 1.000000000000 N1 N 1.309508580000 0.066548370000 0.071468630000 1.000000000000 N2 N 1.112118750000 0.121558640000 0.116919360000 1.000000000000 N3 N 0.938476310000 0.037327030000 0.292829810000 1.000000000000 N4 N 0.874622010000 -0.031377040000 0.395679850000 1.000000000000 N5 N 0.753343900000 -0.226299560000 0.656108390000 1.000000000000 N6 N 0.947849860000 -0.286987390000 0.619569610000 1.000000000000 H1 H 0.847165590000 0.155006460000 0.219346500000 1.000000000000 H2 H 0.640190330000 -0.049225170000 0.533003770000 1.000000000000 H3 H 0.552593510000 -0.122568070000 0.651909980000 1.000000000000 H4 H 1.229199220000 -0.333732940000 0.524639650000 1.000000000000 H5 H 1.337105320000 -0.268241250000 0.402350150000 1.000000000000 H6 H 1.424351310000 -0.198327930000 0.285477780000 1.000000000000 H7 H 1.495050340000 -0.123447940000 0.171597390000 1.000000000000 H8 H 1.535764990000 -0.036374560000 0.060505110000 1.000000000000 #END data_mol5b_opt_14-QR-14-2277-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.6299 _cell_length_b 18.3234 _cell_length_c 18.9002 _cell_angle_alpha 90.0 _cell_angle_beta 80.16 _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 0.882740020000 0.685535500000 0.394827750000 1.000000000000 C2 C 0.743656320000 0.723028530000 0.461221920000 1.000000000000 C3 C 0.660530190000 0.826673640000 0.530032710000 1.000000000000 C4 C 0.589724830000 0.933747520000 0.595117330000 1.000000000000 C5 C 0.652654670000 1.009979180000 0.597845660000 1.000000000000 C6 C 0.526609680000 1.048838480000 0.659797040000 1.000000000000 C7 C 0.578458410000 1.126217040000 0.667017340000 1.000000000000 C8 C 0.213194610000 1.059267800000 0.783813050000 1.000000000000 C9 C 0.329966470000 1.012967050000 0.722656640000 1.000000000000 C10 C 0.263795300000 0.938824740000 0.721818900000 1.000000000000 C11 C 0.389495670000 0.897631190000 0.658998330000 1.000000000000 C12 C 0.330765290000 0.822627720000 0.654634770000 1.000000000000 C13 C 0.462318190000 0.785298580000 0.590910060000 1.000000000000 C14 C 0.412239770000 0.709589120000 0.582718880000 1.000000000000 C15 C 0.552440030000 0.677579470000 0.517667280000 1.000000000000 C16 C 0.524664410000 0.601581300000 0.500737300000 1.000000000000 N1 N 0.658751120000 0.572465200000 0.439156080000 1.000000000000 N2 N 0.844776630000 0.616204030000 0.384244840000 1.000000000000 N3 N 0.796702690000 0.793960730000 0.466477190000 1.000000000000 N4 N 0.717693720000 0.898492670000 0.533731320000 1.000000000000 N5 N 0.462707120000 1.163836830000 0.724658850000 1.000000000000 N6 N 0.272532360000 1.128992710000 0.785530520000 1.000000000000 H1 H 1.030041690000 0.717352170000 0.350299690000 1.000000000000 H2 H 0.801698210000 1.036071600000 0.549932350000 1.000000000000 H3 H 0.725044260000 1.156830330000 0.621434010000 1.000000000000 H4 H 0.062925210000 1.035478360000 0.833183630000 1.000000000000 H5 H 0.114875900000 0.911660480000 0.769260920000 1.000000000000 H6 H 0.182626370000 0.793183290000 0.700736520000 1.000000000000 H7 H 0.265554100000 0.677589740000 0.627150880000 1.000000000000 H8 H 0.382467760000 0.564445080000 0.541403470000 1.000000000000 #END data_mol5b_opt_14-QR-14-4595-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.3654 _cell_length_b 16.6413 _cell_length_c 18.8462 _cell_angle_alpha 90.0 _cell_angle_beta 66.8518 _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 0.030432920000 0.383736210000 0.252449100000 1.000000000000 C2 C 0.089932880000 0.461925970000 0.277737520000 1.000000000000 C3 C 0.237280770000 0.542924350000 0.357567900000 1.000000000000 C4 C 0.389145350000 0.619571500000 0.440449670000 1.000000000000 C5 C 0.491687310000 0.622839640000 0.503041130000 1.000000000000 C6 C 0.552267180000 0.695790360000 0.529857470000 1.000000000000 C7 C 0.657276990000 0.704370180000 0.592953000000 1.000000000000 C8 C 0.582635730000 0.841728570000 0.528155030000 1.000000000000 C9 C 0.512469490000 0.769728770000 0.495083460000 1.000000000000 C10 C 0.413161250000 0.768700540000 0.434019760000 1.000000000000 C11 C 0.349696540000 0.694752020000 0.405279600000 1.000000000000 C12 C 0.249503680000 0.689629110000 0.343650440000 1.000000000000 C13 C 0.191140040000 0.614622660000 0.318161580000 1.000000000000 C14 C 0.090012130000 0.605033730000 0.256164010000 1.000000000000 C15 C 0.038367930000 0.528452400000 0.235216340000 1.000000000000 C16 C -0.064153300000 0.508591330000 0.173676440000 1.000000000000 N1 N -0.111666570000 0.436080430000 0.154866690000 1.000000000000 N2 N -0.062482240000 0.371336250000 0.195909950000 1.000000000000 N3 N 0.184493360000 0.468073250000 0.335996940000 1.000000000000 N4 N 0.333405920000 0.547283920000 0.416569890000 1.000000000000 N5 N 0.715465350000 0.772236530000 0.619138160000 1.000000000000 N6 N 0.676513450000 0.843816520000 0.585429990000 1.000000000000 H1 H 0.065572080000 0.331242890000 0.282692200000 1.000000000000 H2 H 0.520111090000 0.566463230000 0.528564590000 1.000000000000 H3 H 0.692488410000 0.650770170000 0.621923600000 1.000000000000 H4 H 0.557140410000 0.899795340000 0.504479200000 1.000000000000 H5 H 0.383330170000 0.824528420000 0.407633660000 1.000000000000 H6 H 0.216915240000 0.743913630000 0.315400520000 1.000000000000 H7 H 0.054202540000 0.657383110000 0.225861700000 1.000000000000 H8 H -0.106882110000 0.556540120000 0.139360140000 1.000000000000 #END data_mol5b_opt_19-QR-19-7504-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.735 _cell_length_b 3.8004 _cell_length_c 18.4049 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _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,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+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 0.197755630000 0.236234090000 0.154494910000 1.000000000000 C2 C 0.225528030000 0.402324300000 0.219784370000 1.000000000000 C3 C 0.320684300000 0.645394040000 0.287507710000 1.000000000000 C4 C 0.419893660000 0.885808360000 0.351561390000 1.000000000000 C5 C 0.497415380000 0.975897810000 0.354285160000 1.000000000000 C6 C 0.527306020000 1.135045100000 0.415210430000 1.000000000000 C7 C 0.605253440000 1.235166400000 0.422344770000 1.000000000000 C8 C 0.518324100000 1.377828110000 0.537147640000 1.000000000000 C9 C 0.480668160000 1.212184450000 0.476994480000 1.000000000000 C10 C 0.404964240000 1.128155600000 0.476127140000 1.000000000000 C11 C 0.372786580000 0.965190510000 0.414339100000 1.000000000000 C12 C 0.296683220000 0.874460200000 0.409990520000 1.000000000000 C13 C 0.268596240000 0.714164940000 0.347314860000 1.000000000000 C14 C 0.192322930000 0.616096850000 0.339192600000 1.000000000000 C15 C 0.169910580000 0.458994180000 0.275219790000 1.000000000000 C16 C 0.094710870000 0.344483580000 0.258502600000 1.000000000000 N1 N 0.074729340000 0.196843030000 0.197947370000 1.000000000000 N2 N 0.128385470000 0.140797110000 0.144025000000 1.000000000000 N3 N 0.297357680000 0.489846060000 0.225013130000 1.000000000000 N4 N 0.393606260000 0.731659920000 0.291195230000 1.000000000000 N5 N 0.634576230000 1.384717150000 0.479035030000 1.000000000000 N6 N 0.589332080000 1.458993540000 0.538870320000 1.000000000000 H1 H 0.237516120000 0.186883120000 0.110763840000 1.000000000000 H2 H 0.531710810000 0.915440160000 0.307195520000 1.000000000000 H3 H 0.643758630000 1.184566800000 0.377540290000 1.000000000000 H4 H 0.486189720000 1.443173620000 0.585678070000 1.000000000000 H5 H 0.369637760000 1.186643170000 0.522751060000 1.000000000000 H6 H 0.259187310000 0.928444590000 0.455286270000 1.000000000000 H7 H 0.152434260000 0.664598920000 0.382837100000 1.000000000000 H8 H 0.050117100000 0.380762340000 0.298432820000 1.000000000000 #END