data_mol3_opt_33-QR-33-2562-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.9987 _cell_length_b 12.6447 _cell_length_c 5.3718 _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,1/2+z 3 1/2+x,1/2-y,+z 4 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 0.015635140000 0.335650580000 0.555922020000 1.000000000000 C2 C -0.108242800000 -0.073876830000 -0.626565830000 1.000000000000 C3 C -0.005402110000 0.270428860000 0.367386330000 1.000000000000 C4 C -0.180498830000 -0.073417060000 -0.618714000000 1.000000000000 C5 C -0.296579250000 0.224475620000 0.266871950000 1.000000000000 C6 C -0.326755320000 0.163221110000 0.090350200000 1.000000000000 C7 C -0.071987370000 -0.012419380000 -0.449364640000 1.000000000000 C8 C -0.036863460000 0.384727020000 0.705962610000 1.000000000000 C9 C -0.105102800000 0.188661160000 0.139928540000 1.000000000000 C10 C -0.289789750000 -0.008756920000 -0.418724330000 1.000000000000 C11 C -0.078622620000 0.254048470000 0.328209300000 1.000000000000 C12 C -0.215099070000 -0.012378560000 -0.436502700000 1.000000000000 C13 C -0.177516500000 0.175597590000 0.110259930000 1.000000000000 C14 C -0.221417380000 0.233191010000 0.283926250000 1.000000000000 C15 C -0.285113520000 0.104949620000 -0.085268990000 1.000000000000 C16 C -0.210819960000 0.109603300000 -0.079384550000 1.000000000000 C17 C -0.174190520000 0.047501340000 -0.264753120000 1.000000000000 C18 C -0.127130770000 0.307258850000 0.489846330000 1.000000000000 N1 N -0.102752620000 0.045528280000 -0.276773100000 1.000000000000 N2 N -0.104797550000 0.372286960000 0.677635730000 1.000000000000 N3 N -0.323426200000 0.046506870000 -0.253017180000 1.000000000000 N4 N -0.196791940000 0.295714330000 0.464227900000 1.000000000000 H1 H 0.070769200000 0.350684040000 0.593326330000 1.000000000000 H2 H -0.079367410000 -0.119533940000 -0.763154490000 1.000000000000 H3 H 0.032305400000 0.231009950000 0.247319660000 1.000000000000 H4 H -0.211515720000 -0.119097410000 -0.749919670000 1.000000000000 H5 H -0.327052240000 0.269029320000 0.401049850000 1.000000000000 H6 H -0.383288800000 0.155247920000 0.073154810000 1.000000000000 H7 H -0.014752670000 -0.011057240000 -0.450365260000 1.000000000000 H8 H -0.020512740000 0.436819360000 0.856536880000 1.000000000000 H9 H -0.069432630000 0.147919770000 0.016476640000 1.000000000000 H10 H -0.321198810000 -0.054458750000 -0.549901720000 1.000000000000 #END data_mol3_opt_19-QR-19-81-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.8456 _cell_length_b 26.5194 _cell_length_c 5.0565 _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 0.967120000000 0.498748640000 0.944845560000 1.000000000000 C2 C 0.472328640000 0.640318870000 -0.223106360000 1.000000000000 C3 C 0.889749700000 0.521913580000 0.756399290000 1.000000000000 C4 C 0.556202710000 0.675231070000 -0.339637230000 1.000000000000 C5 C 1.154980790000 0.672460940000 0.180707050000 1.000000000000 C6 C 1.094217550000 0.699245480000 -0.013602120000 1.000000000000 C7 C 0.526555990000 0.610578700000 -0.017829210000 1.000000000000 C8 C 1.104435730000 0.514513840000 0.977304170000 1.000000000000 C9 C 0.877666040000 0.586585560000 0.402933700000 1.000000000000 C10 C 0.782998660000 0.715377450000 -0.363403720000 1.000000000000 C11 C 0.948973570000 0.560739260000 0.600399860000 1.000000000000 C12 C 0.691289680000 0.679892430000 -0.250828870000 1.000000000000 C13 C 0.941103730000 0.624355780000 0.255993150000 1.000000000000 C14 C 1.081683090000 0.634239790000 0.322147600000 1.000000000000 C15 C 0.955141800000 0.690582460000 -0.085201850000 1.000000000000 C16 C 0.876656620000 0.653618590000 0.045792580000 1.000000000000 C17 C 0.737607680000 0.648191870000 -0.042105080000 1.000000000000 C18 C 1.088109280000 0.573743650000 0.649021410000 1.000000000000 N1 N 0.652358530000 0.613985340000 0.069680980000 1.000000000000 N2 N 1.163671880000 0.549986390000 0.839059510000 1.000000000000 N3 N 0.908083520000 0.720741440000 -0.286265780000 1.000000000000 N4 N 1.150713760000 0.609871830000 0.510024950000 1.000000000000 H1 H 0.926734620000 0.468977610000 1.068714600000 1.000000000000 H2 H 0.367831410000 0.635380500000 -0.284683780000 1.000000000000 H3 H 0.784599360000 0.511413590000 0.723111080000 1.000000000000 H4 H 0.520610650000 0.699314070000 -0.498710280000 1.000000000000 H5 H 1.259750180000 0.678424080000 0.237697610000 1.000000000000 H6 H 1.147088630000 0.728265100000 -0.123552650000 1.000000000000 H7 H 0.462847970000 0.582589410000 0.078724060000 1.000000000000 H8 H 1.166739710000 0.496228590000 1.127034390000 1.000000000000 H9 H 0.772867360000 0.577349330000 0.363475410000 1.000000000000 H10 H 0.747837180000 0.739657330000 -0.523113990000 1.000000000000 #END data_mol3_opt_33-QR-33-435-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.1572 _cell_length_b 23.0495 _cell_length_c 7.922 _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,1/2+z 3 1/2+x,1/2-y,+z 4 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 0.338250910000 0.560072850000 0.747577520000 1.000000000000 C2 C 0.379668600000 0.926881460000 0.613248960000 1.000000000000 C3 C 0.345656060000 0.618689810000 0.723184650000 1.000000000000 C4 C 0.433134510000 0.934205440000 0.448113260000 1.000000000000 C5 C 0.558707590000 0.688194190000 0.075328670000 1.000000000000 C6 C 0.573174690000 0.744429160000 0.028618110000 1.000000000000 C7 C 0.361037880000 0.869708080000 0.673789920000 1.000000000000 C8 C 0.384153910000 0.522906820000 0.610007300000 1.000000000000 C9 C 0.410244280000 0.699601730000 0.525277690000 1.000000000000 C10 C 0.522641380000 0.889759130000 0.175206270000 1.000000000000 C11 C 0.398717550000 0.640304350000 0.562027970000 1.000000000000 C12 C 0.466752870000 0.884992610000 0.347028500000 1.000000000000 C13 C 0.463074090000 0.718281860000 0.364757060000 1.000000000000 C14 C 0.503461340000 0.672919610000 0.243711980000 1.000000000000 C15 C 0.534287800000 0.790650420000 0.144744480000 1.000000000000 C16 C 0.479469500000 0.778869820000 0.312640580000 1.000000000000 C17 C 0.444281090000 0.828761600000 0.418748650000 1.000000000000 C18 C 0.442132420000 0.599159460000 0.432065870000 1.000000000000 N1 N 0.391315730000 0.822801380000 0.582571620000 1.000000000000 N2 N 0.433714340000 0.540582820000 0.459485320000 1.000000000000 N3 N 0.555039070000 0.845354960000 0.078431640000 1.000000000000 N4 N 0.493051550000 0.616257090000 0.277273870000 1.000000000000 H1 H 0.298644640000 0.541460350000 0.867948930000 1.000000000000 H2 H 0.352297210000 0.963377220000 0.695696150000 1.000000000000 H3 H 0.312105080000 0.649010450000 0.823501800000 1.000000000000 H4 H 0.450056440000 0.977111540000 0.393829840000 1.000000000000 H5 H 0.587442270000 0.652703620000 -0.010340860000 1.000000000000 H6 H 0.614441940000 0.757184200000 -0.097527300000 1.000000000000 H7 H 0.318988280000 0.862382780000 0.803976610000 1.000000000000 H8 H 0.378549690000 0.476146720000 0.628456710000 1.000000000000 H9 H 0.378174490000 0.731230790000 0.621433730000 1.000000000000 H10 H 0.539877240000 0.932715760000 0.120037370000 1.000000000000 #END data_mol3_opt_19-QR-19-1247-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.8461 _cell_length_b 3.8925 _cell_length_c 22.8891 _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 0.835504460000 0.473160320000 0.170242000000 1.000000000000 C2 C 0.733432200000 0.031953810000 -0.188587210000 1.000000000000 C3 C 0.820567140000 0.399699710000 0.112700690000 1.000000000000 C4 C 0.810338950000 -0.128859920000 -0.207673160000 1.000000000000 C5 C 1.104735730000 -0.261557760000 -0.001298600000 1.000000000000 C6 C 1.101675940000 -0.354096230000 -0.058194190000 1.000000000000 C7 C 0.730292230000 0.138657350000 -0.129813390000 1.000000000000 C8 C 0.919644960000 0.377894440000 0.195400390000 1.000000000000 C9 C 0.880101960000 0.146161480000 0.021112840000 1.000000000000 C10 C 0.963481770000 -0.344882800000 -0.185492480000 1.000000000000 C11 C 0.889308450000 0.231607840000 0.080219790000 1.000000000000 C12 C 0.882087030000 -0.180334690000 -0.168326180000 1.000000000000 C13 C 0.949860300000 -0.018867870000 -0.008525660000 1.000000000000 C14 C 1.029647710000 -0.091899460000 0.025662700000 1.000000000000 C15 C 1.023860560000 -0.286523970000 -0.093552390000 1.000000000000 C16 C 0.947501620000 -0.119939590000 -0.069978330000 1.000000000000 C17 C 0.873021030000 -0.064266430000 -0.109608400000 1.000000000000 C18 C 0.971553400000 0.146822110000 0.109726170000 1.000000000000 N1 N 0.796154730000 0.094256740000 -0.091924090000 1.000000000000 N2 N 0.984992000000 0.223037200000 0.167454250000 1.000000000000 N3 N 1.031002070000 -0.396189220000 -0.150423280000 1.000000000000 N4 N 1.039230950000 -0.011570690000 0.082019600000 1.000000000000 H1 H 0.785289800000 0.600851260000 0.196849650000 1.000000000000 H2 H 0.676583200000 0.077108750000 -0.217215900000 1.000000000000 H3 H 0.757724970000 0.466319710000 0.091298270000 1.000000000000 H4 H 0.817017770000 -0.217119930000 -0.252436620000 1.000000000000 H5 H 1.162788820000 -0.310158560000 0.026106670000 1.000000000000 H6 H 1.157296320000 -0.482476550000 -0.079629920000 1.000000000000 H7 H 0.670397050000 0.266893940000 -0.113299530000 1.000000000000 H8 H 0.932044130000 0.435519200000 0.241230630000 1.000000000000 H9 H 0.818726770000 0.207950030000 -0.001852980000 1.000000000000 H10 H 0.970575960000 -0.433978360000 -0.230371570000 1.000000000000 #END data_mol3_opt_19-QR-19-5245-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.9162 _cell_length_b 3.8799 _cell_length_c 14.881 _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 0.920483200000 0.782317750000 0.914318870000 1.000000000000 C2 C 0.561891310000 1.212125120000 1.018277800000 1.000000000000 C3 C 0.862946810000 0.853402410000 0.929499670000 1.000000000000 C4 C 0.542343610000 1.370114220000 0.941367580000 1.000000000000 C5 C 0.747741170000 1.513617980000 0.646779740000 1.000000000000 C6 C 0.690754570000 1.602909340000 0.650000080000 1.000000000000 C7 C 0.620841680000 1.109892920000 1.021366340000 1.000000000000 C8 C 0.945352430000 0.879812590000 0.830342780000 1.000000000000 C9 C 0.771068790000 1.104641280000 0.870666200000 1.000000000000 C10 C 0.563790060000 1.585475730000 0.788214050000 1.000000000000 C11 C 0.830186680000 1.021404940000 0.861172840000 1.000000000000 C12 C 0.581405010000 1.423037980000 0.869541980000 1.000000000000 C13 C 0.741141430000 1.269532350000 0.801292110000 1.000000000000 C14 C 0.775042590000 1.344610700000 0.721556710000 1.000000000000 C15 C 0.655657500000 1.532912620000 0.727735420000 1.000000000000 C16 C 0.679620260000 1.367793110000 0.803904110000 1.000000000000 C17 C 0.640300660000 1.310927140000 0.878488830000 1.000000000000 C18 C 0.859412070000 1.108498100000 0.779057200000 1.000000000000 N1 N 0.658457900000 1.155433490000 0.955394790000 1.000000000000 N2 N 0.917139100000 1.034605940000 0.765364760000 1.000000000000 N3 N 0.598625150000 1.638816950000 0.720714490000 1.000000000000 N4 N 0.831420780000 1.266684860000 0.711734600000 1.000000000000 H1 H 0.947297080000 0.654794430000 0.964215370000 1.000000000000 H2 H 0.533493520000 1.165966870000 1.075180740000 1.000000000000 H3 H 0.841751630000 0.784888650000 0.992217680000 1.000000000000 H4 H 0.497433260000 1.455105330000 0.934750860000 1.000000000000 H5 H 0.774957320000 1.564164100000 0.588792140000 1.000000000000 H6 H 0.669049080000 1.730413730000 0.594579540000 1.000000000000 H7 H 0.637730910000 0.984210600000 1.081288680000 1.000000000000 H8 H 0.991172190000 0.823991770000 0.817740630000 1.000000000000 H9 H 0.748321810000 1.041299700000 0.931972710000 1.000000000000 H10 H 0.518765780000 1.671372540000 0.781191660000 1.000000000000 #END data_mol3_opt_4-QR-4-1151-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.824 _cell_length_b 4.9774 _cell_length_c 15.4462 _cell_angle_alpha 90.0 _cell_angle_beta 60.8973 _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 0.779530570000 0.090864620000 0.501038050000 1.000000000000 C2 C 1.498080180000 1.261460410000 0.224141930000 1.000000000000 C3 C 0.893533640000 0.279730100000 0.455687480000 1.000000000000 C4 C 1.470380090000 1.377580640000 0.153532960000 1.000000000000 C5 C 0.870021020000 0.854037010000 0.152339990000 1.000000000000 C6 C 0.973281680000 1.048687840000 0.099577380000 1.000000000000 C7 C 1.396598280000 1.055863520000 0.282879520000 1.000000000000 C8 C 0.668045970000 0.057671870000 0.468043830000 1.000000000000 C9 C 1.008854290000 0.633269790000 0.326791560000 1.000000000000 C10 C 1.308797840000 1.400176010000 0.070876100000 1.000000000000 C11 C 0.896603150000 0.435417820000 0.377559410000 1.000000000000 C12 C 1.343383280000 1.288059550000 0.142713660000 1.000000000000 C13 C 1.006044850000 0.779877550000 0.250721460000 1.000000000000 C14 C 0.881920510000 0.712975020000 0.229422970000 1.000000000000 C15 C 1.097861290000 1.121031470000 0.118421590000 1.000000000000 C16 C 1.116927660000 0.990433960000 0.193057810000 1.000000000000 C17 C 1.246643900000 1.079062360000 0.205449710000 1.000000000000 C18 C 0.778897810000 0.386052480000 0.350052880000 1.000000000000 N1 N 1.276838550000 0.967691840000 0.274667150000 1.000000000000 N2 N 0.665747970000 0.195605100000 0.396605380000 1.000000000000 N3 N 1.192874510000 1.322370900000 0.058770150000 1.000000000000 N4 N 0.774295400000 0.524721440000 0.277267890000 1.000000000000 H1 H 0.772174040000 -0.032792380000 0.560889270000 1.000000000000 H2 H 1.594190550000 1.323588250000 0.235170180000 1.000000000000 H3 H 0.981415530000 0.313582060000 0.477815480000 1.000000000000 H4 H 1.544276580000 1.536866120000 0.105875810000 1.000000000000 H5 H 0.775272400000 0.796484940000 0.139267720000 1.000000000000 H6 H 0.967015730000 1.158369140000 0.041081700000 1.000000000000 H7 H 1.415287140000 0.959618290000 0.339448310000 1.000000000000 H8 H 0.576832150000 -0.092394910000 0.503827160000 1.000000000000 H9 H 1.098403060000 0.673286350000 0.346395600000 1.000000000000 H10 H 1.382579950000 1.560095730000 0.022821590000 1.000000000000 #END data_mol3_opt_33-QR-33-588-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.1803 _cell_length_b 21.8747 _cell_length_c 3.7439 _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,1/2+z 3 1/2+x,1/2-y,+z 4 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 0.341389000000 0.435654150000 0.293635410000 1.000000000000 C2 C 0.208922980000 0.089265180000 -0.579912650000 1.000000000000 C3 C 0.321561340000 0.379847310000 0.154223420000 1.000000000000 C4 C 0.282262900000 0.057890730000 -0.602452830000 1.000000000000 C5 C 0.588194460000 0.220775500000 -0.036831840000 1.000000000000 C6 C 0.580041790000 0.163712720000 -0.170987540000 1.000000000000 C7 C 0.211160800000 0.149268490000 -0.443629740000 1.000000000000 C8 C 0.425717020000 0.448075100000 0.375509090000 1.000000000000 C9 C 0.371211330000 0.278175470000 -0.045322500000 1.000000000000 C10 C 0.433717860000 0.056387520000 -0.507078750000 1.000000000000 C11 C 0.385600130000 0.336438540000 0.096296180000 1.000000000000 C12 C 0.355846740000 0.086476180000 -0.489979770000 1.000000000000 C13 C 0.436507550000 0.237468490000 -0.096203140000 1.000000000000 C14 C 0.517433720000 0.259649560000 0.005968110000 1.000000000000 C15 C 0.500943480000 0.140020540000 -0.275198600000 1.000000000000 C16 C 0.428600940000 0.175736520000 -0.241187790000 1.000000000000 C17 C 0.352316770000 0.147308330000 -0.355216890000 1.000000000000 C18 C 0.468480030000 0.353539450000 0.187916280000 1.000000000000 N1 N 0.278879260000 0.177278840000 -0.336091070000 1.000000000000 N2 N 0.486864990000 0.409763650000 0.327382070000 1.000000000000 N3 N 0.502760970000 0.081361540000 -0.406212850000 1.000000000000 N4 N 0.531928250000 0.315097250000 0.141073930000 1.000000000000 H1 H 0.294873280000 0.470272690000 0.342731050000 1.000000000000 H2 H 0.150850850000 0.069192020000 -0.663060480000 1.000000000000 H3 H 0.258344560000 0.367923050000 0.086993270000 1.000000000000 H4 H 0.284735680000 0.011534020000 -0.705128520000 1.000000000000 H5 H 0.647295250000 0.239494510000 0.043280350000 1.000000000000 H6 H 0.632334370000 0.133414730000 -0.205968290000 1.000000000000 H7 H 0.154184420000 0.175389380000 -0.422339510000 1.000000000000 H8 H 0.442001910000 0.492439710000 0.486730360000 1.000000000000 H9 H 0.309268680000 0.264472010000 -0.116022790000 1.000000000000 H10 H 0.436582660000 0.009854650000 -0.609948390000 1.000000000000 #END data_mol3_opt_14-QR-14-6464-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.0027 _cell_length_b 21.6989 _cell_length_c 18.9124 _cell_angle_alpha 90.0 _cell_angle_beta 127.08429999999998 _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 0.042788810000 0.437017100000 0.430130300000 1.000000000000 C2 C -0.640114660000 0.096632990000 0.536500250000 1.000000000000 C3 C -0.068881270000 0.382120870000 0.445767010000 1.000000000000 C4 C -0.814309730000 0.062679100000 0.460499920000 1.000000000000 C5 C -0.821110750000 0.213852820000 0.165604040000 1.000000000000 C6 C -0.950867050000 0.157275910000 0.169450000000 1.000000000000 C7 C -0.495961680000 0.156359820000 0.538779110000 1.000000000000 C8 C -0.039859150000 0.446320070000 0.346332930000 1.000000000000 C9 C -0.387849810000 0.278979560000 0.388042630000 1.000000000000 C10 C -1.019165670000 0.055645030000 0.308308140000 1.000000000000 C11 C -0.262681640000 0.336521820000 0.378065990000 1.000000000000 C12 C -0.841672460000 0.088481100000 0.388784700000 1.000000000000 C13 C -0.576528100000 0.236026870000 0.319291840000 1.000000000000 C14 C -0.630097420000 0.255180030000 0.239680420000 1.000000000000 C15 C -0.903254860000 0.136549020000 0.247121510000 1.000000000000 C16 C -0.718594900000 0.174789150000 0.322509650000 1.000000000000 C17 C -0.687419690000 0.149243260000 0.396939550000 1.000000000000 C18 C -0.331743000000 0.350541690000 0.296085860000 1.000000000000 N1 N -0.516748080000 0.181802170000 0.472920620000 1.000000000000 N2 N -0.217072430000 0.405906420000 0.281932530000 1.000000000000 N3 N -1.049923610000 0.078015660000 0.240849080000 1.000000000000 N4 N -0.512247660000 0.309913300000 0.229370440000 1.000000000000 H1 H 0.191217380000 0.473216220000 0.479543770000 1.000000000000 H2 H -0.612392680000 0.078748310000 0.593286890000 1.000000000000 H3 H -0.013311630000 0.372542420000 0.508389940000 1.000000000000 H4 H -0.931395490000 0.016382970000 0.454513010000 1.000000000000 H5 H -0.854232420000 0.230353090000 0.107643860000 1.000000000000 H6 H -1.095687080000 0.125169340000 0.114598940000 1.000000000000 H7 H -0.356506360000 0.184479600000 0.597945640000 1.000000000000 H8 H 0.048277360000 0.489941440000 0.333380600000 1.000000000000 H9 H -0.338660720000 0.267582470000 0.449234380000 1.000000000000 H10 H -1.137261760000 0.009159220000 0.301911200000 1.000000000000 #END data_mol3_opt_33-QR-33-569-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9745 _cell_length_b 23.8441 _cell_length_c 3.6809 _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,1/2+z 3 1/2+x,1/2-y,+z 4 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 0.153581350000 0.924218370000 0.871144180000 1.000000000000 C2 C 0.289739350000 0.578381180000 1.072025540000 1.000000000000 C3 C 0.173981270000 0.868575320000 0.900900640000 1.000000000000 C4 C 0.214588510000 0.550245710000 0.960061850000 1.000000000000 C5 C -0.099526910000 0.721594590000 0.500205830000 1.000000000000 C6 C -0.091076620000 0.665172570000 0.511813450000 1.000000000000 C7 C 0.287319570000 0.637440630000 1.070025090000 1.000000000000 C8 C 0.067013710000 0.939467340000 0.744620390000 1.000000000000 C9 C 0.123100550000 0.770268930000 0.826542650000 1.000000000000 C10 C 0.059248760000 0.554333020000 0.730573390000 1.000000000000 C11 C 0.108285270000 0.828139700000 0.804865960000 1.000000000000 C12 C 0.139069210000 0.581061070000 0.848998890000 1.000000000000 C13 C 0.056116750000 0.732543960000 0.728520860000 1.000000000000 C14 C -0.026953770000 0.757294470000 0.606834140000 1.000000000000 C15 C -0.009869860000 0.639013280000 0.630544100000 1.000000000000 C16 C 0.064300360000 0.671513300000 0.740109430000 1.000000000000 C17 C 0.142581800000 0.640744830000 0.855404990000 1.000000000000 C18 C 0.023201670000 0.847945340000 0.680482100000 1.000000000000 N1 N 0.217826220000 0.667485570000 0.967665910000 1.000000000000 N2 N 0.004283310000 0.903948840000 0.652868420000 1.000000000000 N3 N -0.011631370000 0.581401610000 0.626799230000 1.000000000000 N4 N -0.041883960000 0.812387310000 0.585169310000 1.000000000000 H1 H 0.201298320000 0.956629140000 0.940897100000 1.000000000000 H2 H 0.349335170000 0.556507280000 1.159706980000 1.000000000000 H3 H 0.238883270000 0.854576720000 0.995672810000 1.000000000000 H4 H 0.212142310000 0.504765320000 0.955359880000 1.000000000000 H5 H -0.160206980000 0.742137500000 0.411550070000 1.000000000000 H6 H -0.144696830000 0.637257180000 0.432814940000 1.000000000000 H7 H 0.345692220000 0.661007050000 1.157182940000 1.000000000000 H8 H 0.050263000000 0.983723930000 0.720124550000 1.000000000000 H9 H 0.186684780000 0.754551130000 0.919624410000 1.000000000000 H10 H 0.056398270000 0.508690830000 0.725323260000 1.000000000000 #END data_mol3_opt_14-QR-14-5928-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8948 _cell_length_b 21.5887 _cell_length_c 15.7367 _cell_angle_alpha 90.0 _cell_angle_beta 97.1764 _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 0.210248600000 0.439056700000 0.168891260000 1.000000000000 C2 C -0.731333330000 0.098353620000 0.286936910000 1.000000000000 C3 C 0.059890190000 0.384123760000 0.186398330000 1.000000000000 C4 C -0.758632060000 0.065263470000 0.211854350000 1.000000000000 C5 C -0.156795630000 0.219159610000 -0.088759270000 1.000000000000 C6 C -0.301956240000 0.162670690000 -0.083029870000 1.000000000000 C7 C -0.583563720000 0.157923780000 0.287260680000 1.000000000000 C8 C 0.295942150000 0.449211390000 0.084601620000 1.000000000000 C9 C -0.158109410000 0.281821450000 0.132003200000 1.000000000000 C10 C -0.660999810000 0.059824110000 0.059506190000 1.000000000000 C11 C -0.005174550000 0.339335100000 0.120077690000 1.000000000000 C12 C -0.639476760000 0.091751290000 0.139102630000 1.000000000000 C13 C -0.215595920000 0.239683680000 0.064539200000 1.000000000000 C14 C -0.107818510000 0.259621460000 -0.015892390000 1.000000000000 C15 C -0.412036380000 0.141182320000 -0.004495670000 1.000000000000 C16 C -0.372456210000 0.178552340000 0.069804780000 1.000000000000 C17 C -0.493178140000 0.152292350000 0.145273540000 1.000000000000 C18 C 0.091128410000 0.354176830000 0.037450510000 1.000000000000 N1 N -0.469556990000 0.183991420000 0.220387670000 1.000000000000 N2 N 0.241594200000 0.409561650000 0.021413770000 1.000000000000 N3 N -0.554199910000 0.082845620000 -0.008852090000 1.000000000000 N4 N 0.038076310000 0.314336600000 -0.028053250000 1.000000000000 H1 H 0.265115240000 0.474657610000 0.217199530000 1.000000000000 H2 H -0.819281290000 0.079920150000 0.344459930000 1.000000000000 H3 H -0.010702690000 0.373914590000 0.249474830000 1.000000000000 H4 H -0.870107320000 0.019132960000 0.207375470000 1.000000000000 H5 H -0.072103010000 0.236225910000 -0.147396150000 1.000000000000 H6 H -0.341807190000 0.131207700000 -0.136940530000 1.000000000000 H7 H -0.558238690000 0.185367800000 0.345661110000 1.000000000000 H8 H 0.415872570000 0.492867250000 0.070160380000 1.000000000000 H9 H -0.232480710000 0.269813440000 0.193712460000 1.000000000000 H10 H -0.772694320000 0.013508760000 0.054623850000 1.000000000000 #END data_mol3_opt_14-QR-14-6599-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7174 _cell_length_b 23.2282 _cell_length_c 16.8741 _cell_angle_alpha 90.0 _cell_angle_beta 114.4493 _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 0.681335640000 0.929912540000 0.839571570000 1.000000000000 C2 C -0.101305490000 0.583972060000 0.705541880000 1.000000000000 C3 C 0.560246800000 0.874201870000 0.819523370000 1.000000000000 C4 C 0.119899470000 0.552587400000 0.778535080000 1.000000000000 C5 C 1.325586020000 0.714600000000 1.083887770000 1.000000000000 C6 C 1.243061360000 0.657655860000 1.075519330000 1.000000000000 C7 C -0.035885080000 0.643809230000 0.707958100000 1.000000000000 C8 C 0.983010790000 0.942099400000 0.923523560000 1.000000000000 C9 C 0.634575750000 0.772466940000 0.868301170000 1.000000000000 C10 C 0.637778720000 0.550869490000 0.929439870000 1.000000000000 C11 C 0.739248770000 0.830653070000 0.882963200000 1.000000000000 C12 C 0.399574980000 0.581009390000 0.851971570000 1.000000000000 C13 C 0.820402600000 0.731622790000 0.933019270000 1.000000000000 C14 C 1.119480230000 0.753593310000 1.013675690000 1.000000000000 C15 C 0.948705850000 0.634188320000 0.996697310000 1.000000000000 C16 C 0.734505520000 0.669983380000 0.924827290000 1.000000000000 C17 C 0.445805090000 0.641710670000 0.848684510000 1.000000000000 C18 C 1.040364870000 0.847522750000 0.965505870000 1.000000000000 N1 N 0.223023510000 0.671680200000 0.775568340000 1.000000000000 N2 N 1.156876950000 0.903656110000 0.984124050000 1.000000000000 N3 N 0.898705170000 0.575655410000 0.998282870000 1.000000000000 N4 N 1.221948700000 0.808951830000 1.028406470000 1.000000000000 H1 H 0.554240900000 0.964630660000 0.793509310000 1.000000000000 H2 H -0.319647660000 0.564023370000 0.647596900000 1.000000000000 H3 H 0.331570610000 0.862461560000 0.756582280000 1.000000000000 H4 H 0.083835670000 0.506343160000 0.780841050000 1.000000000000 H5 H 1.546521890000 0.733145550000 1.142781290000 1.000000000000 H6 H 1.393765780000 0.627287570000 1.127420710000 1.000000000000 H7 H -0.205973000000 0.669922090000 0.651240640000 1.000000000000 H8 H 1.081034930000 0.986390860000 0.939987610000 1.000000000000 H9 H 0.408725030000 0.758927050000 0.806591100000 1.000000000000 H10 H 0.602919520000 0.504444860000 0.932130050000 1.000000000000 #END data_mol3_opt_33-QR-33-1737-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.1651 _cell_length_b 3.6574 _cell_length_c 22.5946 _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,1/2+z 3 1/2+x,1/2-y,+z 4 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 0.516339160000 0.639219440000 0.077885100000 1.000000000000 C2 C 0.599401390000 0.820026450000 -0.293630360000 1.000000000000 C3 C 0.531010840000 0.666022090000 0.018510430000 1.000000000000 C4 C 0.680784000000 0.722321360000 -0.301026230000 1.000000000000 C5 C 0.853027480000 0.317905160000 -0.051671530000 1.000000000000 C6 C 0.878497000000 0.328770660000 -0.108637230000 1.000000000000 C7 C 0.567174490000 0.817621730000 -0.235704560000 1.000000000000 C8 C 0.582377890000 0.528440420000 0.115589490000 1.000000000000 C9 C 0.632133360000 0.602477970000 -0.063382820000 1.000000000000 C10 C 0.812830520000 0.521411260000 -0.255940030000 1.000000000000 C11 C 0.611336840000 0.582692240000 -0.003325100000 1.000000000000 C12 C 0.728229030000 0.624735420000 -0.251144350000 1.000000000000 C13 C 0.712000070000 0.517358550000 -0.082247800000 1.000000000000 C14 C 0.769496890000 0.410631980000 -0.036251500000 1.000000000000 C15 C 0.823433290000 0.432904180000 -0.155506180000 1.000000000000 C16 C 0.740373570000 0.528323170000 -0.143614420000 1.000000000000 C17 C 0.690509600000 0.629632610000 -0.194182400000 1.000000000000 C18 C 0.673445140000 0.473713030000 0.038406690000 1.000000000000 N1 N 0.609854550000 0.727638800000 -0.188164650000 1.000000000000 N2 N 0.657282480000 0.448774520000 0.097738930000 1.000000000000 N3 N 0.858433120000 0.430315650000 -0.210921880000 1.000000000000 N4 N 0.750411560000 0.390920620000 0.021141490000 1.000000000000 H1 H 0.456229520000 0.699700250000 0.096694920000 1.000000000000 H2 H 0.560540340000 0.897037190000 -0.330623870000 1.000000000000 H3 H 0.482991270000 0.749026840000 -0.012246450000 1.000000000000 H4 H 0.709329240000 0.718725880000 -0.344493110000 1.000000000000 H5 H 0.893593580000 0.240142690000 -0.015683790000 1.000000000000 H6 H 0.941109020000 0.260064400000 -0.121522300000 1.000000000000 H7 H 0.502964760000 0.893680470000 -0.228299230000 1.000000000000 H8 H 0.571163620000 0.506390480000 0.162953300000 1.000000000000 H9 H 0.586250140000 0.684061630000 -0.095459240000 1.000000000000 H10 H 0.841819120000 0.517344760000 -0.299456980000 1.000000000000 #END data_mol3_opt_19-QR-19-3738-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.7163 _cell_length_b 10.0408 _cell_length_c 4.2773 _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 0.750920970000 0.252336610000 0.151928670000 1.000000000000 C2 C 0.885571970000 -0.490060630000 0.192162480000 1.000000000000 C3 C 0.773050760000 0.134356670000 0.155290940000 1.000000000000 C4 C 0.921660000000 -0.469795480000 0.008649090000 1.000000000000 C5 C 0.926298570000 0.127574620000 -0.548780280000 1.000000000000 C6 C 0.952333570000 0.019452680000 -0.571703240000 1.000000000000 C7 C 0.856399460000 -0.383000390000 0.229795040000 1.000000000000 C8 C 0.768287490000 0.360040740000 -0.025418400000 1.000000000000 C9 C 0.837289110000 0.006799740000 -0.028208400000 1.000000000000 C10 C 0.964745380000 -0.317504600000 -0.325617150000 1.000000000000 C11 C 0.812428020000 0.123560210000 -0.017717410000 1.000000000000 C12 C 0.928044550000 -0.344555310000 -0.132796250000 1.000000000000 C13 C 0.875682110000 0.002043560000 -0.201969670000 1.000000000000 C14 C 0.887273010000 0.123447370000 -0.364545880000 1.000000000000 C15 C 0.942010290000 -0.102681640000 -0.414118030000 1.000000000000 C16 C 0.904085650000 -0.114096270000 -0.229055840000 1.000000000000 C17 C 0.896862460000 -0.241858720000 -0.081650980000 1.000000000000 C18 C 0.827072300000 0.237995760000 -0.188450360000 1.000000000000 N1 N 0.861436900000 -0.264721130000 0.100959210000 1.000000000000 N2 N 0.804334100000 0.355242110000 -0.188307410000 1.000000000000 N3 N 0.971633760000 -0.203339470000 -0.459965700000 1.000000000000 N4 N 0.863829870000 0.235340080000 -0.356443590000 1.000000000000 H1 H 0.720788240000 0.265589410000 0.279836810000 1.000000000000 H2 H 0.879299650000 -0.584551570000 0.305572020000 1.000000000000 H3 H 0.761330110000 0.049057780000 0.286397630000 1.000000000000 H4 H 0.945367490000 -0.548239120000 -0.029747620000 1.000000000000 H5 H 0.933505650000 0.220597670000 -0.665826900000 1.000000000000 H6 H 0.981959980000 0.019802880000 -0.708857170000 1.000000000000 H7 H 0.827490410000 -0.395728250000 0.373511270000 1.000000000000 H8 H 0.750843100000 0.454377740000 -0.029208140000 1.000000000000 H9 H 0.826796660000 -0.080373610000 0.098644470000 1.000000000000 H10 H 0.988647900000 -0.395867440000 -0.365034710000 1.000000000000 #END data_mol3_opt_19-QR-19-383-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.0322 _cell_length_b 4.2934 _cell_length_c 30.6339 _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 0.252680860000 0.155165930000 0.249056360000 1.000000000000 C2 C -0.490893540000 0.195912830000 0.114363270000 1.000000000000 C3 C 0.134433940000 0.158153040000 0.226960400000 1.000000000000 C4 C -0.471283220000 0.010024580000 0.078445500000 1.000000000000 C5 C 0.126481830000 -0.545926710000 0.073542810000 1.000000000000 C6 C 0.017934030000 -0.570037440000 0.047608760000 1.000000000000 C7 C -0.383221790000 0.235729160000 0.143348420000 1.000000000000 C8 C 0.360380930000 -0.021604000000 0.231595540000 1.000000000000 C9 C 0.006349720000 -0.025332840000 0.162675450000 1.000000000000 C10 C -0.319630420000 -0.326443780000 0.035479200000 1.000000000000 C11 C 0.123375790000 -0.014600490000 0.187518140000 1.000000000000 C12 C -0.346105500000 -0.131750040000 0.072057360000 1.000000000000 C13 C 0.001321850000 -0.198958510000 0.124228090000 1.000000000000 C14 C 0.122713620000 -0.361303450000 0.112577820000 1.000000000000 C15 C -0.104245790000 -0.412976240000 0.058016620000 1.000000000000 C16 C -0.115188510000 -0.226766290000 0.095882330000 1.000000000000 C17 C -0.242844550000 -0.078796300000 0.103089210000 1.000000000000 C18 C 0.237824880000 -0.184788700000 0.172784140000 1.000000000000 N1 N -0.265025060000 0.106391100000 0.138326020000 1.000000000000 N2 N 0.355336530000 -0.184307800000 0.195492720000 1.000000000000 N3 N -0.205434690000 -0.460504920000 0.028533170000 1.000000000000 N4 N 0.234896100000 -0.352735540000 0.135981690000 1.000000000000 H1 H 0.266138670000 0.282898590000 0.279236010000 1.000000000000 H2 H -0.585315540000 0.309636930000 0.120633950000 1.000000000000 H3 H 0.049107360000 0.288707940000 0.238762010000 1.000000000000 H4 H -0.550189840000 -0.029954700000 0.054871080000 1.000000000000 H5 H 0.219557100000 -0.662496920000 0.066265040000 1.000000000000 H6 H 0.017965700000 -0.707763600000 0.018000830000 1.000000000000 H7 H -0.395392310000 0.381542360000 0.172102750000 1.000000000000 H8 H 0.454916980000 -0.025170710000 0.249019550000 1.000000000000 H9 H -0.080811300000 0.101275230000 0.173220090000 1.000000000000 H10 H -0.398448380000 -0.367386730000 0.011704360000 1.000000000000 #END data_mol3_opt_14-QR-14-929-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.5065 _cell_length_b 20.8592 _cell_length_c 6.9635 _cell_angle_alpha 90.0 _cell_angle_beta 125.12450000000001 _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 0.020243000000 0.867107280000 0.933967480000 1.000000000000 C2 C -0.272457620000 0.481665110000 0.556936910000 1.000000000000 C3 C -0.028872620000 0.805749090000 0.870384020000 1.000000000000 C4 C -0.411903830000 0.487321960000 0.368722460000 1.000000000000 C5 C -0.597631710000 0.783961900000 0.108379810000 1.000000000000 C6 C -0.663843700000 0.727008170000 0.021364080000 1.000000000000 C7 C -0.194532070000 0.538504310000 0.660067570000 1.000000000000 C8 C -0.074882730000 0.918615860000 0.804555330000 1.000000000000 C9 C -0.232204080000 0.734581910000 0.600499540000 1.000000000000 C10 C -0.614595910000 0.557816440000 0.093162690000 1.000000000000 C11 C -0.172538420000 0.795656750000 0.678191290000 1.000000000000 C12 C -0.470823320000 0.548839510000 0.287111200000 1.000000000000 C13 C -0.373871760000 0.727607990000 0.410814790000 1.000000000000 C14 C -0.451250820000 0.786612300000 0.304768750000 1.000000000000 C15 C -0.590900630000 0.667477410000 0.121363860000 1.000000000000 C16 C -0.446773990000 0.666398560000 0.315181940000 1.000000000000 C17 C -0.384085590000 0.603735820000 0.401988550000 1.000000000000 C18 C -0.259411970000 0.850839560000 0.559688300000 1.000000000000 N1 N -0.246430180000 0.596714890000 0.587936460000 1.000000000000 N2 N -0.207814310000 0.911904570000 0.626597640000 1.000000000000 N3 N -0.672442300000 0.613787190000 0.013458930000 1.000000000000 N4 N -0.395556440000 0.845103710000 0.377326690000 1.000000000000 H1 H 0.128771260000 0.877313590000 1.079057950000 1.000000000000 H2 H -0.222602620000 0.435428770000 0.625775260000 1.000000000000 H3 H 0.038918800000 0.764707850000 0.962726060000 1.000000000000 H4 H -0.477691380000 0.445395930000 0.281518990000 1.000000000000 H5 H -0.650768020000 0.829384830000 0.035489660000 1.000000000000 H6 H -0.774111670000 0.723601600000 -0.126630450000 1.000000000000 H7 H -0.083864630000 0.535723840000 0.809455480000 1.000000000000 H8 H -0.036522380000 0.967645040000 0.854143190000 1.000000000000 H9 H -0.168541750000 0.692471980000 0.687468900000 1.000000000000 H10 H -0.681147870000 0.515909270000 0.004956110000 1.000000000000 #END data_mol3_opt_4-QR-4-2787-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.107 _cell_length_b 9.5859 _cell_length_c 23.3029 _cell_angle_alpha 90.0 _cell_angle_beta 144.10820000000004 _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 0.753469480000 0.723746080000 0.988880630000 1.000000000000 C2 C -1.498851530000 0.252293100000 0.700903730000 1.000000000000 C3 C 0.388032430000 0.650173130000 0.941744740000 1.000000000000 C4 C -1.850180750000 0.344124000000 0.635521010000 1.000000000000 C5 C -1.212682050000 0.949990030000 0.659626400000 1.000000000000 C6 C -1.607214700000 0.893865900000 0.605800480000 1.000000000000 C7 C -1.073140670000 0.301329310000 0.760498250000 1.000000000000 C8 C 0.696519080000 0.866129910000 0.962853870000 1.000000000000 C9 C -0.426182530000 0.651381190000 0.816692530000 1.000000000000 C10 C -2.122659690000 0.581767860000 0.564476950000 1.000000000000 C11 C -0.033726770000 0.718239380000 0.868775700000 1.000000000000 C12 C -1.772644840000 0.481813160000 0.630587340000 1.000000000000 C13 C -0.830748290000 0.723477180000 0.745855230000 1.000000000000 C14 C -0.811856480000 0.867893180000 0.731173270000 1.000000000000 C15 C -1.640058620000 0.751183750000 0.618094990000 1.000000000000 C16 C -1.259209380000 0.664205570000 0.687265020000 1.000000000000 C17 C -1.330975720000 0.522380100000 0.693616880000 1.000000000000 C18 C -0.054643430000 0.861887450000 0.848118680000 1.000000000000 N1 N -0.989558870000 0.429332780000 0.757651940000 1.000000000000 N2 N 0.316283250000 0.933501730000 0.896331000000 1.000000000000 N3 N -2.063212980000 0.709565310000 0.558049500000 1.000000000000 N4 N -0.439778230000 0.932785760000 0.780397380000 1.000000000000 H1 H 1.081940520000 0.676645860000 1.044991910000 1.000000000000 H2 H -1.542237670000 0.145514660000 0.707305570000 1.000000000000 H3 H 0.412022230000 0.541452760000 0.958613690000 1.000000000000 H4 H -2.186351760000 0.312865940000 0.587568200000 1.000000000000 H5 H -1.180868890000 1.057370970000 0.651472170000 1.000000000000 H6 H -1.914639310000 0.953343250000 0.551317600000 1.000000000000 H7 H -0.787716860000 0.231314030000 0.813076820000 1.000000000000 H8 H 0.986134560000 0.925441230000 1.000078510000 1.000000000000 H9 H -0.417178160000 0.543323750000 0.831219220000 1.000000000000 H10 H -2.460777420000 0.550994880000 0.516173310000 1.000000000000 #END data_mol3_opt_9-QR-9-796-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.5354 _cell_length_b 23.1642 _cell_length_c 16.9083 _cell_angle_alpha 90.0 _cell_angle_beta 20.9668 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 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 0.116529410000 0.684253070000 0.086240780000 1.000000000000 C2 C 0.196477310000 0.320233020000 -0.028927350000 1.000000000000 C3 C 0.131033920000 0.626101310000 0.065559250000 1.000000000000 C4 C 0.277374470000 0.314065060000 -0.150649150000 1.000000000000 C5 C 0.443465270000 0.561346380000 -0.411058050000 1.000000000000 C6 C 0.469110130000 0.505715300000 -0.448181430000 1.000000000000 C7 C 0.163465690000 0.376704530000 0.018647770000 1.000000000000 C8 C 0.180164240000 0.722162240000 -0.012360170000 1.000000000000 C9 C 0.229095560000 0.546945690000 -0.082827390000 1.000000000000 C10 C 0.407325850000 0.360133450000 -0.348638090000 1.000000000000 C11 C 0.208757110000 0.605690510000 -0.053125630000 1.000000000000 C12 C 0.323712050000 0.363711380000 -0.222302980000 1.000000000000 C13 C 0.306471950000 0.529449880000 -0.200946340000 1.000000000000 C14 C 0.362104780000 0.575401060000 -0.287194340000 1.000000000000 C15 C 0.416075910000 0.458942700000 -0.365656460000 1.000000000000 C16 C 0.334552630000 0.469525020000 -0.242081820000 1.000000000000 C17 C 0.285675500000 0.419169300000 -0.166717820000 1.000000000000 C18 C 0.268606940000 0.647506550000 -0.145991170000 1.000000000000 N1 N 0.205318820000 0.423989510000 -0.045957590000 1.000000000000 N2 N 0.252685910000 0.705597640000 -0.123111430000 1.000000000000 N3 N 0.451370790000 0.404966850000 -0.417180550000 1.000000000000 N4 N 0.343242620000 0.631546250000 -0.259877450000 1.000000000000 H1 H 0.058356690000 0.701953860000 0.175009160000 1.000000000000 H2 H 0.158489290000 0.283365080000 0.029699820000 1.000000000000 H3 H 0.084867730000 0.595255160000 0.137269220000 1.000000000000 H4 H 0.306333590000 0.271745740000 -0.192801500000 1.000000000000 H5 H 0.482463620000 0.597236620000 -0.471846470000 1.000000000000 H6 H 0.530323120000 0.493880700000 -0.541121460000 1.000000000000 H7 H 0.099458290000 0.383110660000 0.114749510000 1.000000000000 H8 H 0.169130830000 0.768558030000 0.003377330000 1.000000000000 H9 H 0.184751760000 0.514826230000 -0.014125750000 1.000000000000 H10 H 0.436668590000 0.317769900000 -0.391422410000 1.000000000000 #END data_mol3_opt_33-QR-33-2601-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.6019 _cell_length_b 16.6603 _cell_length_c 5.1705 _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,1/2+z 3 1/2+x,1/2-y,+z 4 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 0.537795170000 0.432570720000 0.197189810000 1.000000000000 C2 C 0.458060840000 0.099457560000 -1.031433690000 1.000000000000 C3 C 0.526497770000 0.378882070000 0.000481640000 1.000000000000 C4 C 0.538299260000 0.069884930000 -1.084890690000 1.000000000000 C5 C 0.825556160000 0.228889500000 -0.346418050000 1.000000000000 C6 C 0.826423860000 0.174042980000 -0.539106860000 1.000000000000 C7 C 0.450661410000 0.157142850000 -0.833490050000 1.000000000000 C8 C 0.622232030000 0.445289840000 0.293726330000 1.000000000000 C9 C 0.593844450000 0.281907920000 -0.301353990000 1.000000000000 C10 C 0.693779210000 0.069666270000 -0.988271430000 1.000000000000 C11 C 0.599168180000 0.337890390000 -0.100098240000 1.000000000000 C12 C 0.609100380000 0.097927320000 -0.941799480000 1.000000000000 C13 C 0.667365770000 0.243507830000 -0.392143840000 1.000000000000 C14 C 0.746733700000 0.265522620000 -0.265552960000 1.000000000000 C15 C 0.749172030000 0.150574790000 -0.669312640000 1.000000000000 C16 C 0.669244580000 0.184224350000 -0.600278740000 1.000000000000 C17 C 0.595651690000 0.156325720000 -0.744762480000 1.000000000000 C18 C 0.681363100000 0.355078500000 0.010903120000 1.000000000000 N1 N 0.515541860000 0.184567330000 -0.696095200000 1.000000000000 N2 N 0.691113840000 0.409151080000 0.208047440000 1.000000000000 N3 N 0.760514560000 0.094252830000 -0.860394670000 1.000000000000 N4 N 0.752623000000 0.318825040000 -0.073610380000 1.000000000000 H1 H 0.484510140000 0.465305470000 0.280409760000 1.000000000000 H2 H 0.401782900000 0.079713370000 -1.136201940000 1.000000000000 H3 H 0.463621310000 0.366834310000 -0.080429910000 1.000000000000 H4 H 0.548323600000 0.025365420000 -1.235081950000 1.000000000000 H5 H 0.883113420000 0.247405130000 -0.245826290000 1.000000000000 H6 H 0.884926060000 0.145445050000 -0.603891330000 1.000000000000 H7 H 0.388044900000 0.181810070000 -0.786336790000 1.000000000000 H8 H 0.631748190000 0.487969670000 0.450487520000 1.000000000000 H9 H 0.532564190000 0.268190020000 -0.387433900000 1.000000000000 H10 H 0.704234310000 0.024985870000 -1.138811630000 1.000000000000 #END data_mol3_opt_33-QR-33-591-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.1376 _cell_length_b 17.7572 _cell_length_c 4.1284 _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,1/2+z 3 1/2+x,1/2-y,+z 4 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 0.980339670000 0.862640060000 0.206329760000 1.000000000000 C2 C 1.265161810000 1.156164500000 1.257952870000 1.000000000000 C3 C 1.026984870000 0.908914610000 0.373205210000 1.000000000000 C4 C 1.333890520000 1.124598430000 1.225290080000 1.000000000000 C5 C 1.322612230000 0.820205490000 0.371460510000 1.000000000000 C6 C 1.376400280000 0.859279880000 0.523609450000 1.000000000000 C7 C 1.205422790000 1.119363530000 1.107973310000 1.000000000000 C8 C 1.010188450000 0.797774660000 0.051283090000 1.000000000000 C9 C 1.155146940000 0.934647480000 0.550793530000 1.000000000000 C10 C 1.411629070000 1.022190500000 1.003410810000 1.000000000000 C11 C 1.103270270000 0.890650150000 0.385809440000 1.000000000000 C12 C 1.341919190000 1.057623250000 1.045610880000 1.000000000000 C13 C 1.229322470000 0.913945110000 0.554785060000 1.000000000000 C14 C 1.247551410000 0.845691820000 0.380437160000 1.000000000000 C15 C 1.360621790000 0.927183260000 0.698784570000 1.000000000000 C16 C 1.287977110000 0.955571180000 0.718416210000 1.000000000000 C17 C 1.278432030000 1.024287920000 0.901863100000 1.000000000000 C18 C 1.127640880000 0.824030070000 0.221327970000 1.000000000000 N1 N 1.211080900000 1.056735920000 0.938274700000 1.000000000000 N2 N 1.079845600000 0.778496940000 0.055531220000 1.000000000000 N3 N 1.421043070000 0.960408020000 0.839787070000 1.000000000000 N4 N 1.198587130000 0.803264460000 0.222400970000 1.000000000000 H1 H 0.921795170000 0.874095640000 0.189556790000 1.000000000000 H2 H 1.256303140000 1.207560850000 1.393653190000 1.000000000000 H3 H 1.007258770000 0.959078110000 0.495806760000 1.000000000000 H4 H 1.382159040000 1.150157730000 1.335014150000 1.000000000000 H5 H 1.333370880000 0.768869800000 0.238120490000 1.000000000000 H6 H 1.433460730000 0.841377200000 0.520657830000 1.000000000000 H7 H 1.150258910000 1.142852350000 1.129207330000 1.000000000000 H8 H 0.973369320000 0.760634220000 -0.082201820000 1.000000000000 H9 H 1.137870740000 0.984972520000 0.676112060000 1.000000000000 H10 H 1.460274250000 1.047583250000 1.113028770000 1.000000000000 #END data_mol3_opt_14-QR-14-820-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.9582 _cell_length_b 4.5698 _cell_length_c 30.2222 _cell_angle_alpha 90.0 _cell_angle_beta 104.8866 _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 0.279478000000 0.251151210000 0.252032800000 1.000000000000 C2 C 0.700565410000 1.422877170000 0.113821210000 1.000000000000 C3 C 0.344775380000 0.440111060000 0.229386270000 1.000000000000 C4 C 0.597786500000 1.532510970000 0.078302910000 1.000000000000 C5 C -0.001632490000 0.989017830000 0.077031100000 1.000000000000 C6 C 0.045069670000 1.182861640000 0.050640060000 1.000000000000 C7 C 0.661997850000 1.218564910000 0.143227090000 1.000000000000 C8 C 0.133274260000 0.211573230000 0.235343380000 1.000000000000 C9 C 0.322432920000 0.786980140000 0.164793250000 1.000000000000 C10 C 0.348790510000 1.543224980000 0.036582700000 1.000000000000 C11 C 0.264648840000 0.589540140000 0.190160450000 1.000000000000 C12 C 0.459737210000 1.437954530000 0.072719610000 1.000000000000 C13 C 0.238640140000 0.927310790000 0.126592590000 1.000000000000 C14 C 0.092295690000 0.854579560000 0.115757390000 1.000000000000 C15 C 0.189254390000 1.260869120000 0.060239680000 1.000000000000 C16 C 0.287718470000 1.136882220000 0.097755060000 1.000000000000 C17 C 0.430151710000 1.230747480000 0.104134120000 1.000000000000 C18 C 0.118090100000 0.534032530000 0.176219140000 1.000000000000 N1 N 0.533934570000 1.125819100000 0.138959050000 1.000000000000 N2 N 0.054922510000 0.343618900000 0.199469740000 1.000000000000 N3 N 0.220404450000 1.460603570000 0.030373740000 1.000000000000 N4 N 0.036008630000 0.666637980000 0.139664940000 1.000000000000 H1 H 0.335873530000 0.132122750000 0.282076850000 1.000000000000 H2 H 0.808064380000 1.489041990000 0.119473690000 1.000000000000 H3 H 0.455893750000 0.478687770000 0.240592290000 1.000000000000 H4 H 0.620668200000 1.690463870000 0.054436880000 1.000000000000 H5 H -0.109950510000 0.927255250000 0.070363620000 1.000000000000 H6 H -0.023455440000 1.287625760000 0.021251700000 1.000000000000 H7 H 0.740849570000 1.127388160000 0.171681170000 1.000000000000 H8 H 0.080495670000 0.061395350000 0.253210000000 1.000000000000 H9 H 0.432524900000 0.831551050000 0.174737600000 1.000000000000 H10 H 0.371135210000 1.701772310000 0.012517720000 1.000000000000 #END data_mol3_opt_29-QR-29-2039-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.3084 _cell_length_b 3.6807 _cell_length_c 22.323 _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,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+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 0.759790320000 0.814877420000 0.400933430000 1.000000000000 C2 C 0.856008910000 1.211373680000 0.031229040000 1.000000000000 C3 C 0.776556040000 0.876213270000 0.341844720000 1.000000000000 C4 C 0.937126530000 1.121320270000 0.023951650000 1.000000000000 C5 C 1.099019380000 0.581667810000 0.272428790000 1.000000000000 C6 C 1.126423440000 0.626149260000 0.215743480000 1.000000000000 C7 C 0.821855450000 1.174513370000 0.088872500000 1.000000000000 C8 C 0.823997220000 0.685321170000 0.438564820000 1.000000000000 C9 C 0.880027590000 0.863681650000 0.260464440000 1.000000000000 C10 C 1.066633830000 0.900202990000 0.068989990000 1.000000000000 C11 C 0.857152790000 0.808717220000 0.320223000000 1.000000000000 C12 C 0.982415500000 0.997230140000 0.073668610000 1.000000000000 C13 C 0.960058700000 0.792680970000 0.241797710000 1.000000000000 C14 C 1.015475100000 0.662085940000 0.287667360000 1.000000000000 C15 C 1.073456630000 0.754754020000 0.169005070000 1.000000000000 C16 C 0.990509100000 0.839893170000 0.180741040000 1.000000000000 C17 C 0.942842240000 0.967995480000 0.130340520000 1.000000000000 C18 C 0.917306870000 0.678495970000 0.361857650000 1.000000000000 N1 N 0.862497860000 1.059165970000 0.136249480000 1.000000000000 N2 N 0.899061710000 0.618986400000 0.420901600000 1.000000000000 N3 N 1.110271150000 0.785299200000 0.113870090000 1.000000000000 N4 N 0.994398090000 0.608787830000 0.344778330000 1.000000000000 H1 H 0.699386880000 0.862098520000 0.419572180000 1.000000000000 H2 H 0.818771180000 1.307886060000 -0.005646430000 1.000000000000 H3 H 0.729991960000 0.974780940000 0.311154570000 1.000000000000 H4 H 0.967088310000 1.143762050000 -0.019296650000 1.000000000000 H5 H 1.137986680000 0.485043000000 0.308314800000 1.000000000000 H6 H 1.189095120000 0.567429360000 0.202997130000 1.000000000000 H7 H 0.757796500000 1.243636310000 0.096179860000 1.000000000000 H8 H 0.811109370000 0.635744890000 0.485700270000 1.000000000000 H9 H 0.835633860000 0.961668870000 0.228467330000 1.000000000000 H10 H 1.097037780000 0.922220450000 0.025693150000 1.000000000000 #END data_mol3_opt_33-QR-33-1232-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.5091 _cell_length_b 3.8102 _cell_length_c 21.0257 _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,1/2+z 3 1/2+x,1/2-y,+z 4 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 0.021114930000 0.793768740000 0.899974660000 1.000000000000 C2 C 0.085608400000 1.714824180000 0.533869950000 1.000000000000 C3 C 0.032858880000 0.940389730000 0.841416820000 1.000000000000 C4 C 0.167996420000 1.716224620000 0.524812660000 1.000000000000 C5 C 0.356306610000 1.055489910000 0.765828650000 1.000000000000 C6 C 0.379182180000 1.193410210000 0.709374020000 1.000000000000 C7 C 0.055880150000 1.576459580000 0.591448530000 1.000000000000 C8 C 0.090213950000 0.686421570000 0.935593850000 1.000000000000 C9 C 0.131226180000 1.127448190000 0.758975500000 1.000000000000 C10 C 0.304667340000 1.575697560000 0.566174530000 1.000000000000 C11 C 0.113300360000 0.980190030000 0.818326290000 1.000000000000 C12 C 0.218888490000 1.581128650000 0.572728600000 1.000000000000 C13 C 0.211364530000 1.159766170000 0.738803270000 1.000000000000 C14 C 0.272241030000 1.032918190000 0.782720260000 1.000000000000 C15 C 0.320742390000 1.321791580000 0.664538200000 1.000000000000 C16 C 0.236937560000 1.308542040000 0.677990270000 1.000000000000 C17 C 0.183541900000 1.445993050000 0.629461740000 1.000000000000 C18 C 0.178622450000 0.863421760000 0.857976660000 1.000000000000 N1 N 0.101811690000 1.448065240000 0.637160340000 1.000000000000 N2 N 0.165362650000 0.717168680000 0.916522650000 1.000000000000 N3 N 0.353403510000 1.453637910000 0.609383860000 1.000000000000 N4 N 0.255902810000 0.892202560000 0.839430690000 1.000000000000 H1 H -0.038949500000 0.757768820000 0.919676820000 1.000000000000 H2 H 0.044129090000 1.815767960000 0.498414360000 1.000000000000 H3 H -0.017559740000 1.026778130000 0.812234920000 1.000000000000 H4 H 0.194734850000 1.819252420000 0.481517120000 1.000000000000 H5 H 0.399434560000 0.957293420000 0.800294250000 1.000000000000 H6 H 0.442134860000 1.213482760000 0.695399950000 1.000000000000 H7 H -0.009047270000 1.571548310000 0.600143650000 1.000000000000 H8 H 0.081345930000 0.569314510000 0.982292690000 1.000000000000 H9 H 0.082896010000 1.216962370000 0.728467100000 1.000000000000 H10 H 0.331851420000 1.678805390000 0.522822920000 1.000000000000 #END