data_mol7_opt_14-QR-14-6589-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6375 _cell_length_b 7.7372 _cell_length_c 32.2976 _cell_angle_alpha 90.0 _cell_angle_beta 57.41810000000001 _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 0.915876020000 0.864071160000 0.566489680000 1.000000000000 C2 C 0.686865840000 0.781764080000 0.589872530000 1.000000000000 C3 C 0.785995590000 0.868795210000 0.957440400000 1.000000000000 C4 C 1.015471310000 0.905085510000 0.592670090000 1.000000000000 C5 C 0.564940160000 0.743065550000 0.638668960000 1.000000000000 C6 C 0.916539030000 0.910908530000 0.908928890000 1.000000000000 C7 C 0.558084640000 0.786760620000 0.977250080000 1.000000000000 C8 C 0.991627550000 0.907278250000 0.671698600000 1.000000000000 C9 C 0.541908810000 0.745451600000 0.717613010000 1.000000000000 C10 C 0.945328740000 0.911213680000 0.829177970000 1.000000000000 C11 C 0.968429570000 0.909364890000 0.750447630000 1.000000000000 C12 C 0.518428950000 0.747525440000 0.796381600000 1.000000000000 C13 C 0.494401030000 0.749304720000 0.875153680000 1.000000000000 C14 C 0.894474310000 0.867085300000 0.644161680000 1.000000000000 C15 C 0.661982050000 0.783435350000 0.667902080000 1.000000000000 C16 C 0.824258980000 0.872688450000 0.878829500000 1.000000000000 C17 C 0.871408520000 0.869308750000 0.722395420000 1.000000000000 C18 C 0.638664470000 0.785571320000 0.746164720000 1.000000000000 C19 C 0.848287980000 0.871265920000 0.800655690000 1.000000000000 C20 C 0.615304350000 0.787536230000 0.824466250000 1.000000000000 C21 C 0.591892510000 0.789360510000 0.902567040000 1.000000000000 N1 N 0.464043350000 0.748406110000 0.951944190000 1.000000000000 H1 H 1.009577450000 0.893551870000 0.527596830000 1.000000000000 H2 H 0.611151540000 0.750454650000 0.568276160000 1.000000000000 H3 H 0.850037490000 0.895693640000 0.981352480000 1.000000000000 H4 H 1.189004980000 0.967452620000 0.574966030000 1.000000000000 H5 H 0.391360080000 0.680755220000 0.656403160000 1.000000000000 H6 H 1.089815080000 0.973050200000 0.892467410000 1.000000000000 H7 H 0.453676440000 0.753152540000 1.016082200000 1.000000000000 H8 H 1.165286960000 0.969693720000 0.653952960000 1.000000000000 H9 H 0.368262130000 0.683051080000 0.735325750000 1.000000000000 H10 H 1.119066830000 0.973510480000 0.811565130000 1.000000000000 H11 H 1.142089410000 0.971737390000 0.732724210000 1.000000000000 H12 H 0.344812100000 0.685158530000 0.814131860000 1.000000000000 H13 H 0.320790470000 0.687132210000 0.893735490000 1.000000000000 #END data_mol7_opt_19-QR-19-6827-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 25.5541 _cell_length_b 7.8431 _cell_length_c 6.9985 _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 0.294173470000 0.096403400000 0.573607680000 1.000000000000 C2 C 0.323879810000 0.015288510000 0.425866940000 1.000000000000 C3 C 0.682982690000 0.119659830000 1.580973790000 1.000000000000 C4 C 0.317015370000 0.138183150000 0.743071630000 1.000000000000 C5 C 0.375467760000 -0.021336410000 0.452344970000 1.000000000000 C6 C 0.631402320000 0.159455950000 1.563535950000 1.000000000000 C7 C 0.709090400000 0.038091850000 1.424196400000 1.000000000000 C8 C 0.395494540000 0.143581920000 0.949216800000 1.000000000000 C9 C 0.453853500000 -0.015591460000 0.658938360000 1.000000000000 C10 C 0.551965030000 0.155322010000 1.360497790000 1.000000000000 C11 C 0.473721870000 0.149354590000 1.154937230000 1.000000000000 C12 C 0.532096050000 -0.009973850000 0.864515440000 1.000000000000 C13 C 0.610370370000 -0.004506030000 1.069521710000 1.000000000000 C14 C 0.371232580000 0.102407820000 0.778198110000 1.000000000000 C15 C 0.401405120000 0.020114620000 0.628150290000 1.000000000000 C16 C 0.604406030000 0.119329660000 1.390060300000 1.000000000000 C17 C 0.448927050000 0.108041330000 0.982668500000 1.000000000000 C18 C 0.479135060000 0.025657990000 0.832469360000 1.000000000000 C19 C 0.526683320000 0.113808030000 1.186983020000 1.000000000000 C20 C 0.556926430000 0.031288320000 1.036744300000 1.000000000000 C21 C 0.634534450000 0.036918590000 1.240322390000 1.000000000000 N1 N 0.686883950000 -0.001735100000 1.262819670000 1.000000000000 H1 H 0.253165990000 0.124336650000 0.549186050000 1.000000000000 H2 H 0.304833330000 -0.016844030000 0.292217790000 1.000000000000 H3 H 0.704700520000 0.148084090000 1.710072040000 1.000000000000 H4 H 0.294519890000 0.199653090000 0.855062070000 1.000000000000 H5 H 0.397984700000 -0.082859880000 0.340448770000 1.000000000000 H6 H 0.610178860000 0.221235610000 1.678657450000 1.000000000000 H7 H 0.750366970000 0.006227590000 1.438288300000 1.000000000000 H8 H 0.372953480000 0.205086920000 1.061210430000 1.000000000000 H9 H 0.476359780000 -0.077106480000 0.546872270000 1.000000000000 H10 H 0.529575180000 0.216979750000 1.472828560000 1.000000000000 H11 H 0.451208980000 0.210891340000 1.266961950000 1.000000000000 H12 H 0.554636040000 -0.071481220000 0.752598400000 1.000000000000 H13 H 0.633718340000 -0.065905620000 0.960070240000 1.000000000000 #END data_mol7_opt_33-QR-33-2322-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.1128 _cell_length_b 7.6129 _cell_length_c 25.9351 _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 0.183490350000 0.967633330000 0.950233910000 1.000000000000 C2 C 0.331615120000 1.048792140000 0.979044680000 1.000000000000 C3 C -0.790984450000 0.957425740000 1.336596490000 1.000000000000 C4 C 0.017198570000 0.926648880000 0.973315000000 1.000000000000 C5 C 0.308611100000 1.086411480000 1.029992590000 1.000000000000 C6 C -0.776820650000 0.916417370000 1.285705080000 1.000000000000 C7 C -0.633875200000 1.038356210000 1.361877120000 1.000000000000 C8 C -0.182039050000 0.923351120000 1.051352790000 1.000000000000 C9 C 0.108853380000 1.082926090000 1.107927000000 1.000000000000 C10 C -0.580181080000 0.917232660000 1.206829590000 1.000000000000 C11 C -0.381092480000 0.920170460000 1.129101150000 1.000000000000 C12 C -0.089992870000 1.079755480000 1.185701480000 1.000000000000 C13 C -0.288336560000 1.076878830000 1.263493810000 1.000000000000 C14 C -0.014224920000 0.963539060000 1.026879450000 1.000000000000 C15 C 0.136147410000 1.046024760000 1.056130570000 1.000000000000 C16 C -0.606377200000 0.954675160000 1.258594040000 1.000000000000 C17 C -0.211959310000 0.960226130000 1.104119050000 1.000000000000 C18 C -0.061433090000 1.042797950000 1.133404970000 1.000000000000 C19 C -0.409714210000 0.957182970000 1.181386890000 1.000000000000 C20 C -0.259081110000 1.039744150000 1.210719090000 1.000000000000 C21 C -0.456117230000 1.036834870000 1.287838180000 1.000000000000 N1 N -0.475221030000 1.076682660000 1.339508100000 1.000000000000 H1 H 0.205071620000 0.939000960000 0.909716130000 1.000000000000 H2 H 0.462778410000 1.080098880000 0.959838520000 1.000000000000 H3 H -0.917743700000 0.930463080000 1.358373440000 1.000000000000 H4 H -0.095084110000 0.865151740000 0.951497620000 1.000000000000 H5 H 0.420851860000 1.147850130000 1.051840440000 1.000000000000 H6 H -0.892342040000 0.855133660000 1.265112700000 1.000000000000 H7 H -0.645295970000 1.071079010000 1.402611780000 1.000000000000 H8 H -0.294322570000 0.861806520000 1.029491410000 1.000000000000 H9 H 0.221217070000 1.144455990000 1.129755760000 1.000000000000 H10 H -0.692908430000 0.855808000000 1.185096850000 1.000000000000 H11 H -0.493438150000 0.858669300000 1.107261680000 1.000000000000 H12 H 0.022237660000 1.141251120000 1.207566180000 1.000000000000 H13 H -0.178443230000 1.138168160000 1.286172770000 1.000000000000 #END data_mol7_opt_4-QR-4-631-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.2475 _cell_length_b 5.8394 _cell_length_c 12.9638 _cell_angle_alpha 90.0 _cell_angle_beta 92.0704 _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 0.943886980000 0.804680850000 0.901775400000 1.000000000000 C2 C 0.885508200000 0.586002160000 0.872625640000 1.000000000000 C3 C 1.621716900000 0.835344750000 0.113224220000 1.000000000000 C4 C 1.037893400000 0.914667340000 0.840240190000 1.000000000000 C5 C 0.922971100000 0.484461430000 0.782866830000 1.000000000000 C6 C 1.588757800000 0.945589860000 0.201750450000 1.000000000000 C7 C 1.557354390000 0.616294620000 0.091401560000 1.000000000000 C8 C 1.176233910000 0.923265250000 0.680752060000 1.000000000000 C9 C 1.061445020000 0.493835500000 0.623453330000 1.000000000000 C10 C 1.451808320000 0.941617900000 0.362555360000 1.000000000000 C11 C 1.314114690000 0.932395570000 0.521682510000 1.000000000000 C12 C 1.199301140000 0.502691930000 0.464395840000 1.000000000000 C13 C 1.336853710000 0.511004520000 0.305346550000 1.000000000000 C14 C 1.080833820000 0.815156210000 0.744891820000 1.000000000000 C15 C 1.021505270000 0.593154310000 0.715265020000 1.000000000000 C16 C 1.491074610000 0.841283230000 0.270893960000 1.000000000000 C17 C 1.217917110000 0.824205600000 0.586915820000 1.000000000000 C18 C 1.158532260000 0.601964540000 0.557251270000 1.000000000000 C19 C 1.354846410000 0.833213900000 0.428809280000 1.000000000000 C20 C 1.295497970000 0.610750000000 0.399109560000 1.000000000000 C21 C 1.431995060000 0.619402650000 0.241351970000 1.000000000000 N1 N 1.467813650000 0.512197100000 0.150848390000 1.000000000000 H1 H 0.912425260000 0.882146740000 0.973579150000 1.000000000000 H2 H 0.810927540000 0.501693610000 0.922900250000 1.000000000000 H3 H 1.695172300000 0.908971630000 0.059047100000 1.000000000000 H4 H 1.082154830000 1.080378200000 0.862298000000 1.000000000000 H5 H 0.878795990000 0.318715910000 0.760773910000 1.000000000000 H6 H 1.635028360000 1.111556000000 0.221192700000 1.000000000000 H7 H 1.583826690000 0.528133640000 0.020554120000 1.000000000000 H8 H 1.220478380000 1.089084330000 0.702886910000 1.000000000000 H9 H 1.017154840000 0.328015470000 0.601389460000 1.000000000000 H10 H 1.496218480000 1.107571540000 0.384358520000 1.000000000000 H11 H 1.358367970000 1.098224670000 0.543756970000 1.000000000000 H12 H 1.155107430000 0.336916830000 0.442258460000 1.000000000000 H13 H 1.294284850000 0.345575410000 0.281534440000 1.000000000000 #END data_mol7_opt_4-QR-4-1730-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.0066 _cell_length_b 7.6338 _cell_length_c 6.6493 _cell_angle_alpha 90.0 _cell_angle_beta 98.0979 _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 0.138291150000 0.290374120000 0.442903590000 1.000000000000 C2 C 0.182634480000 0.372670300000 0.626029850000 1.000000000000 C3 C 0.914001220000 0.288241600000 -0.187541700000 1.000000000000 C4 C 0.191185710000 0.250055030000 0.292353470000 1.000000000000 C5 C 0.278438030000 0.411896360000 0.652706700000 1.000000000000 C6 C 0.818811100000 0.245866420000 -0.223513830000 1.000000000000 C7 C 0.951182270000 0.370805300000 0.001128550000 1.000000000000 C8 C 0.347944010000 0.248934520000 0.162209630000 1.000000000000 C9 C 0.435056260000 0.410423270000 0.522002570000 1.000000000000 C10 C 0.660508690000 0.245701000000 -0.097560280000 1.000000000000 C11 C 0.504216540000 0.247418540000 0.032235820000 1.000000000000 C12 C 0.591346560000 0.409065250000 0.392193330000 1.000000000000 C13 C 0.747657320000 0.407855050000 0.263003740000 1.000000000000 C14 C 0.292356900000 0.288577440000 0.312876730000 1.000000000000 C15 C 0.337397380000 0.372068030000 0.498863910000 1.000000000000 C16 C 0.758073520000 0.284335420000 -0.073169880000 1.000000000000 C17 C 0.447574210000 0.287176180000 0.183634520000 1.000000000000 C18 C 0.492669260000 0.370758440000 0.369814560000 1.000000000000 C19 C 0.602895090000 0.285637750000 0.054614270000 1.000000000000 C20 C 0.648051050000 0.369360510000 0.240872900000 1.000000000000 C21 C 0.803052770000 0.367949720000 0.112455630000 1.000000000000 N1 N 0.899980860000 0.409231110000 0.144024480000 1.000000000000 H1 H 0.061912750000 0.260364970000 0.425170300000 1.000000000000 H2 H 0.139036780000 0.403602900000 0.743684950000 1.000000000000 H3 H 0.962168480000 0.261130400000 -0.297724500000 1.000000000000 H4 H 0.157613660000 0.187690630000 0.153563620000 1.000000000000 H5 H 0.312055110000 0.474317380000 0.791422860000 1.000000000000 H6 H 0.787767390000 0.183253080000 -0.364200550000 1.000000000000 H7 H 1.027365820000 0.404735570000 0.029774200000 1.000000000000 H8 H 0.314289030000 0.186533050000 0.023368910000 1.000000000000 H9 H 0.468642940000 0.472833320000 0.660881690000 1.000000000000 H10 H 0.627152590000 0.183150400000 -0.236592020000 1.000000000000 H11 H 0.470615220000 0.184985520000 -0.106608030000 1.000000000000 H12 H 0.625004510000 0.471470060000 0.530954490000 1.000000000000 H13 H 0.782951610000 0.470198830000 0.400072690000 1.000000000000 #END data_mol7_opt_14-QR-14-8150-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.9184 _cell_length_b 5.8639 _cell_length_c 9.1648 _cell_angle_alpha 90.0 _cell_angle_beta 68.7036 _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 0.952291050000 0.088506980000 0.855937180000 1.000000000000 C2 C 0.938065100000 -0.129916960000 0.928655280000 1.000000000000 C3 C 0.558454090000 0.116591550000 0.572183280000 1.000000000000 C4 C 0.921394410000 0.198122680000 0.792792460000 1.000000000000 C5 C 0.893394340000 -0.231582820000 0.935938780000 1.000000000000 C6 C 0.602495900000 0.226945050000 0.561019800000 1.000000000000 C7 C 0.547887220000 -0.102177360000 0.647220810000 1.000000000000 C8 C 0.841734920000 0.206197400000 0.734155670000 1.000000000000 C9 C 0.813771100000 -0.222733600000 0.877132820000 1.000000000000 C10 C 0.682804840000 0.223498260000 0.617606860000 1.000000000000 C11 C 0.762284130000 0.214802920000 0.675772250000 1.000000000000 C12 C 0.734326610000 -0.214400880000 0.818767090000 1.000000000000 C13 C 0.654887170000 -0.206611750000 0.760700920000 1.000000000000 C14 C 0.873929260000 0.098465170000 0.797393790000 1.000000000000 C15 C 0.859470250000 -0.123278860000 0.871297300000 1.000000000000 C16 C 0.637182520000 0.123028650000 0.624040880000 1.000000000000 C17 C 0.795024460000 0.106994460000 0.739260160000 1.000000000000 C18 C 0.780546960000 -0.114988440000 0.813238570000 1.000000000000 C19 C 0.716054890000 0.115480610000 0.681347550000 1.000000000000 C20 C 0.701560030000 -0.106724270000 0.755306220000 1.000000000000 C21 C 0.622765280000 -0.098592090000 0.697651110000 1.000000000000 N1 N 0.577731330000 -0.205916970000 0.706946100000 1.000000000000 H1 H 0.988031810000 0.166078510000 0.851599980000 1.000000000000 H2 H 0.963299250000 -0.213930630000 0.978026680000 1.000000000000 H3 H 0.531287790000 0.189925510000 0.525878910000 1.000000000000 H4 H 0.932158930000 0.363640390000 0.737680610000 1.000000000000 H5 H 0.882612230000 -0.397134760000 0.990981300000 1.000000000000 H6 H 0.611954310000 0.392707180000 0.505208300000 1.000000000000 H7 H 0.512640400000 -0.190424720000 0.656059340000 1.000000000000 H8 H 0.852537740000 0.371823450000 0.679022340000 1.000000000000 H9 H 0.803003710000 -0.388360260000 0.932276260000 1.000000000000 H10 H 0.693442060000 0.389256450000 0.562474950000 1.000000000000 H11 H 0.773056850000 0.380438460000 0.620660650000 1.000000000000 H12 H 0.723522410000 -0.379982820000 0.873850730000 1.000000000000 H13 H 0.643246010000 -0.371853070000 0.814996360000 1.000000000000 #END data_mol7_opt_14-QR-14-6543-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.9508 _cell_length_b 7.5948 _cell_length_c 26.4851 _cell_angle_alpha 90.0 _cell_angle_beta 94.29260000000001 _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 0.695494810000 0.084707660000 0.455889620000 1.000000000000 C2 C 0.845183430000 0.007390820000 0.428889810000 1.000000000000 C3 C -0.353370320000 0.101125920000 0.066140250000 1.000000000000 C4 C 0.521273100000 0.124409750000 0.431597380000 1.000000000000 C5 C 0.815764400000 -0.027794710000 0.378482070000 1.000000000000 C6 C -0.333085450000 0.139568640000 0.116410440000 1.000000000000 C7 C -0.194021330000 0.023982660000 0.042703880000 1.000000000000 C8 C 0.306926160000 0.128925730000 0.352854540000 1.000000000000 C9 C 0.600893920000 -0.023104930000 0.299835750000 1.000000000000 C10 C -0.121340790000 0.137451150000 0.195957780000 1.000000000000 C11 C 0.092807240000 0.133310970000 0.274397120000 1.000000000000 C12 C 0.386984300000 -0.018724950000 0.221354960000 1.000000000000 C13 C 0.173593090000 -0.014630480000 0.142860870000 1.000000000000 C14 C 0.482872470000 0.089967520000 0.378533070000 1.000000000000 C15 C 0.634833720000 0.011382090000 0.351120010000 1.000000000000 C16 C -0.154140770000 0.102437680000 0.144714530000 1.000000000000 C17 C 0.270168800000 0.094477740000 0.300589950000 1.000000000000 C18 C 0.422284960000 0.015810450000 0.273144050000 1.000000000000 C19 C 0.057445420000 0.098718880000 0.222617660000 1.000000000000 C20 C 0.209665050000 0.020066580000 0.195127580000 1.000000000000 C21 C -0.002299790000 0.024176700000 0.117308560000 1.000000000000 N1 N -0.027771090000 -0.013138410000 0.066225380000 1.000000000000 H1 H 0.722284840000 0.111454650000 0.496008240000 1.000000000000 H2 H 0.982710890000 -0.022958960000 0.449036970000 1.000000000000 H3 H -0.486631250000 0.127338790000 0.043499850000 1.000000000000 H4 H 0.407802610000 0.182995760000 0.452042310000 1.000000000000 H5 H 0.929186960000 -0.086321080000 0.358007040000 1.000000000000 H6 H -0.450029840000 0.197958000000 0.135616870000 1.000000000000 H7 H -0.210345540000 -0.006687680000 0.002466000000 1.000000000000 H8 H 0.193459560000 0.187556810000 0.373342850000 1.000000000000 H9 H 0.714446650000 -0.081721820000 0.279380400000 1.000000000000 H10 H -0.235276760000 0.195962160000 0.216314420000 1.000000000000 H11 H -0.020725100000 0.191898760000 0.294863060000 1.000000000000 H12 H 0.500395240000 -0.077307620000 0.200863030000 1.000000000000 H13 H 0.284499470000 -0.072997900000 0.121545250000 1.000000000000 #END data_mol7_opt_14-QR-14-7046-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3547 _cell_length_b 5.8427 _cell_length_c 28.9636 _cell_angle_alpha 90.0 _cell_angle_beta 95.5759 _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 0.018088800000 0.502556670000 0.927948770000 1.000000000000 C2 C 0.086798010000 0.721329600000 0.919525890000 1.000000000000 C3 C -0.658753320000 0.517694730000 0.535883560000 1.000000000000 C4 C -0.080908260000 0.396931610000 0.894365650000 1.000000000000 C5 C 0.054347550000 0.827322850000 0.877787850000 1.000000000000 C6 C -0.631227440000 0.403134360000 0.576759950000 1.000000000000 C7 C -0.584102640000 0.736418810000 0.531084670000 1.000000000000 C8 C -0.219197210000 0.397620520000 0.814981730000 1.000000000000 C9 C -0.084100890000 0.827235260000 0.798425570000 1.000000000000 C10 C -0.494630180000 0.397789780000 0.656623340000 1.000000000000 C11 C -0.357019680000 0.397751450000 0.735809750000 1.000000000000 C12 C -0.221895500000 0.827638910000 0.719261620000 1.000000000000 C13 C -0.359351450000 0.828580470000 0.640122320000 1.000000000000 C14 C -0.118912480000 0.501232850000 0.849799390000 1.000000000000 C15 C -0.049086620000 0.723330830000 0.841237230000 1.000000000000 C16 C -0.528906660000 0.502691240000 0.613924200000 1.000000000000 C17 C -0.255953850000 0.501383570000 0.771162500000 1.000000000000 C18 C -0.186060650000 0.723721220000 0.762588060000 1.000000000000 C19 C -0.392812310000 0.501578420000 0.692477320000 1.000000000000 C20 C -0.322954720000 0.724140870000 0.683885960000 1.000000000000 C21 C -0.459365110000 0.724668560000 0.605383860000 1.000000000000 N1 N -0.489890510000 0.836326370000 0.563440350000 1.000000000000 H1 H 0.045723860000 0.421500460000 0.961445560000 1.000000000000 H2 H 0.165183670000 0.802117180000 0.946803040000 1.000000000000 H3 H -0.735462160000 0.447730410000 0.506987920000 1.000000000000 H4 H -0.132997470000 0.231151080000 0.900733020000 1.000000000000 H5 H 0.106344690000 0.993141000000 0.871399700000 1.000000000000 H6 H -0.685297870000 0.237246530000 0.581840940000 1.000000000000 H7 H -0.606237330000 0.828034960000 0.498365190000 1.000000000000 H8 H -0.271275500000 0.231728220000 0.821383900000 1.000000000000 H9 H -0.031978620000 0.993124650000 0.792057740000 1.000000000000 H10 H -0.546861750000 0.231780240000 0.662867440000 1.000000000000 H11 H -0.409102150000 0.231851920000 0.742184530000 1.000000000000 H12 H -0.169873420000 0.993488240000 0.712855020000 1.000000000000 H13 H -0.308973700000 0.994184440000 0.632870450000 1.000000000000 #END data_mol7_opt_14-QR-14-4975-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.0734 _cell_length_b 7.4814 _cell_length_c 30.6463 _cell_angle_alpha 90.0 _cell_angle_beta 93.7028 _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 0.448605190000 0.752197700000 0.626313450000 1.000000000000 C2 C 0.654261160000 0.831091550000 0.616388080000 1.000000000000 C3 C 1.053292410000 0.761312460000 1.013210500000 1.000000000000 C4 C 0.406126400000 0.714176810000 0.668408500000 1.000000000000 C5 C 0.810714080000 0.869485130000 0.648879680000 1.000000000000 C6 C 0.890599310000 0.719675910000 0.982303660000 1.000000000000 C7 C 1.253474860000 0.839794000000 0.999737360000 1.000000000000 C8 C 0.526499930000 0.714816410000 0.746979350000 1.000000000000 C9 C 0.930360080000 0.869946740000 0.727483740000 1.000000000000 C10 C 0.765472820000 0.716577960000 0.903724410000 1.000000000000 C11 C 0.646030150000 0.715573170000 0.825354940000 1.000000000000 C12 C 1.050127870000 0.870708710000 0.805837910000 1.000000000000 C13 C 1.170323690000 0.871757920000 0.884113390000 1.000000000000 C14 C 0.565351160000 0.752002890000 0.703839870000 1.000000000000 C15 C 0.774140450000 0.832190880000 0.693765290000 1.000000000000 C16 C 0.922385640000 0.754859110000 0.937231530000 1.000000000000 C17 C 0.684107860000 0.752598590000 0.781700350000 1.000000000000 C18 C 0.893127300000 0.832870350000 0.771618190000 1.000000000000 C19 C 0.802950910000 0.753468960000 0.859579150000 1.000000000000 C20 C 1.012203470000 0.833727050000 0.849504450000 1.000000000000 C21 C 1.131063670000 0.834718150000 0.927173940000 1.000000000000 N1 N 1.292809900000 0.875282420000 0.959383270000 1.000000000000 H1 H 0.326573030000 0.722895580000 0.599896070000 1.000000000000 H2 H 0.684361920000 0.860051200000 0.582626990000 1.000000000000 H3 H 1.035141040000 0.736649150000 1.047632180000 1.000000000000 H4 H 0.250308270000 0.654396800000 0.675944470000 1.000000000000 H5 H 0.966603850000 0.929206370000 0.641368390000 1.000000000000 H6 H 0.736596310000 0.660178280000 0.991091230000 1.000000000000 H7 H 1.383635770000 0.873019820000 1.024490920000 1.000000000000 H8 H 0.370531450000 0.654988490000 0.754490920000 1.000000000000 H9 H 1.086275690000 0.929758100000 0.719939930000 1.000000000000 H10 H 0.609622430000 0.656881310000 0.911385080000 1.000000000000 H11 H 0.490091920000 0.655790700000 0.832889460000 1.000000000000 H12 H 1.206068410000 0.930488030000 0.798337630000 1.000000000000 H13 H 1.327330770000 0.931375030000 0.877478610000 1.000000000000 #END data_mol7_opt_33-QR-33-2767-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0728 _cell_length_b 5.9065 _cell_length_c 26.4019 _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 0.466931570000 0.928219370000 0.002217170000 1.000000000000 C2 C 0.522071760000 1.146136540000 -0.012109820000 1.000000000000 C3 C -0.247904010000 0.860147240000 -0.388166630000 1.000000000000 C4 C 0.370947880000 0.814999200000 -0.028298980000 1.000000000000 C5 C 0.479499490000 1.243709390000 -0.056497390000 1.000000000000 C6 C -0.209822690000 0.753781010000 -0.344394150000 1.000000000000 C7 C -0.186443510000 1.078770400000 -0.398867910000 1.000000000000 C8 C 0.225136860000 0.798815660000 -0.107258720000 1.000000000000 C9 C 0.333567030000 1.226754780000 -0.135420050000 1.000000000000 C10 C -0.065315190000 0.765359280000 -0.264788430000 1.000000000000 C11 C 0.079815660000 0.782129770000 -0.186009950000 1.000000000000 C12 C 0.188267040000 1.210340700000 -0.214165640000 1.000000000000 C13 C 0.043268090000 1.194475880000 -0.292906470000 1.000000000000 C14 C 0.322651500000 0.910272740000 -0.075454520000 1.000000000000 C15 C 0.378692350000 1.131503440000 -0.090015660000 1.000000000000 C16 C -0.109765580000 0.861642610000 -0.310117150000 1.000000000000 C17 C 0.178175820000 0.893713780000 -0.153665150000 1.000000000000 C18 C 0.234269130000 1.115182410000 -0.168244870000 1.000000000000 C19 C 0.033852320000 0.877199350000 -0.231939160000 1.000000000000 C20 C 0.089903940000 1.098886310000 -0.246536620000 1.000000000000 C21 C -0.053973830000 1.082745140000 -0.324637700000 1.000000000000 N1 N -0.094982890000 1.185968300000 -0.369390680000 1.000000000000 H1 H 0.502449780000 0.853940750000 0.037727700000 1.000000000000 H2 H 0.598312910000 1.233066900000 0.012818850000 1.000000000000 H3 H -0.323288290000 0.783758110000 -0.415020370000 1.000000000000 H4 H 0.329139170000 0.649864050000 -0.017457750000 1.000000000000 H5 H 0.521218600000 1.408874960000 -0.067356340000 1.000000000000 H6 H -0.253756360000 0.588277460000 -0.334846400000 1.000000000000 H7 H -0.217015830000 1.163824270000 -0.433899350000 1.000000000000 H8 H 0.183349540000 0.633575340000 -0.096379430000 1.000000000000 H9 H 0.375403120000 1.391998820000 -0.146264280000 1.000000000000 H10 H -0.107279620000 0.599974660000 -0.254072580000 1.000000000000 H11 H 0.038017640000 0.616878330000 -0.175160350000 1.000000000000 H12 H 0.230003270000 1.375535560000 -0.225046360000 1.000000000000 H13 H 0.083301770000 1.359241480000 -0.304616800000 1.000000000000 #END data_mol7_opt_14-QR-14-2158-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.1648 _cell_length_b 5.8531 _cell_length_c 27.3716 _cell_angle_alpha 90.0 _cell_angle_beta 72.42270000000002 _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 0.238459780000 0.082997010000 0.451849860000 1.000000000000 C2 C 0.194215120000 -0.135723480000 0.437631390000 1.000000000000 C3 C 1.309679360000 0.114478170000 0.058595030000 1.000000000000 C4 C 0.363367430000 0.193084430000 0.421005270000 1.000000000000 C5 C 0.276263580000 -0.237204350000 0.393020030000 1.000000000000 C6 C 1.232767460000 0.224668650000 0.102578770000 1.000000000000 C7 C 1.255799370000 -0.104618910000 0.048029910000 1.000000000000 C8 C 0.581281040000 0.201850810000 0.341463360000 1.000000000000 C9 C 0.494273710000 -0.227662330000 0.313514450000 1.000000000000 C10 C 1.015605000000 0.220533680000 0.182768770000 1.000000000000 C11 C 0.798523660000 0.211147160000 0.262130170000 1.000000000000 C12 C 0.711486170000 -0.218639310000 0.234187450000 1.000000000000 C13 C 0.928388950000 -0.210161020000 0.154865530000 1.000000000000 C14 C 0.453685090000 0.093639450000 0.373603770000 1.000000000000 C15 C 0.408721430000 -0.128405490000 0.359152460000 1.000000000000 C16 C 1.100405190000 0.120259370000 0.137207560000 1.000000000000 C17 C 0.669586370000 0.102854830000 0.294815600000 1.000000000000 C18 C 0.624584810000 -0.119429280000 0.280345810000 1.000000000000 C19 C 0.885395920000 0.112027490000 0.215963000000 1.000000000000 C20 C 0.840448920000 -0.110478870000 0.201475780000 1.000000000000 C21 C 1.055651500000 -0.101662350000 0.122797700000 1.000000000000 N1 N 1.136415260000 -0.208810010000 0.077823470000 1.000000000000 H1 H 0.171323550000 0.160413320000 0.487542930000 1.000000000000 H2 H 0.094399600000 -0.220111850000 0.462823260000 1.000000000000 H3 H 1.410292300000 0.188182770000 0.031473540000 1.000000000000 H4 H 0.396933890000 0.358826980000 0.431764140000 1.000000000000 H5 H 0.242801680000 -0.402981010000 0.382243520000 1.000000000000 H6 H 1.269644830000 0.390667120000 0.112033750000 1.000000000000 H7 H 1.317447960000 -0.192735660000 0.012829510000 1.000000000000 H8 H 0.614792370000 0.367701590000 0.352260480000 1.000000000000 H9 H 0.460681420000 -0.393514000000 0.302752700000 1.000000000000 H10 H 1.049445900000 0.386518240000 0.193400690000 1.000000000000 H11 H 0.832073430000 0.377007690000 0.272897270000 1.000000000000 H12 H 0.678027280000 -0.384445880000 0.223388920000 1.000000000000 H13 H 0.897391800000 -0.375619180000 0.143231230000 1.000000000000 #END data_mol7_opt_4-QR-4-510-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.9479 _cell_length_b 7.6669 _cell_length_c 15.5166 _cell_angle_alpha 90.0 _cell_angle_beta 94.0394 _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 0.879105720000 0.967155130000 0.817094340000 1.000000000000 C2 C 1.087627990000 1.048307770000 0.799281670000 1.000000000000 C3 C 0.316081990000 0.968662910000 0.046740070000 1.000000000000 C4 C 0.722582570000 0.927746430000 0.751694810000 1.000000000000 C5 C 1.132908120000 1.087337930000 0.716648510000 1.000000000000 C6 C 0.260696310000 0.926540060000 0.127711560000 1.000000000000 C7 C 0.529500830000 1.050049650000 0.036007330000 1.000000000000 C8 C 0.605796360000 0.927377000000 0.595691040000 1.000000000000 C9 C 1.015482500000 1.086619860000 0.560703120000 1.000000000000 C10 C 0.372627850000 0.925646620000 0.284597680000 1.000000000000 C11 C 0.489113780000 0.926612550000 0.440142610000 1.000000000000 C12 C 0.898984250000 1.086011950000 0.405158520000 1.000000000000 C13 C 0.783169360000 1.085548440000 0.249669660000 1.000000000000 C14 C 0.761999490000 0.966109270000 0.663516730000 1.000000000000 C15 C 0.973779570000 1.048438850000 0.645421820000 1.000000000000 C16 C 0.415688800000 0.964099830000 0.200112930000 1.000000000000 C17 C 0.645945480000 0.965454660000 0.509001240000 1.000000000000 C18 C 0.857946490000 1.047874710000 0.490880520000 1.000000000000 C19 C 0.530150840000 0.964662590000 0.354419400000 1.000000000000 C20 C 0.742248930000 1.047222220000 0.336253550000 1.000000000000 C21 C 0.627063290000 1.046554180000 0.182029760000 1.000000000000 N1 N 0.677903000000 1.087609680000 0.098974470000 1.000000000000 H1 H 0.846888140000 0.937280650000 0.883395670000 1.000000000000 H2 H 1.209574670000 1.078529160000 0.852416640000 1.000000000000 H3 H 0.203101780000 0.942217000000 -0.009594650000 1.000000000000 H4 H 0.564551190000 0.866248730000 0.765163160000 1.000000000000 H5 H 1.290866570000 1.148892410000 0.703131040000 1.000000000000 H6 H 0.101001320000 0.864805590000 0.138687740000 1.000000000000 H7 H 0.573670040000 1.083778550000 -0.028813810000 1.000000000000 H8 H 0.447695290000 0.865842510000 0.609227610000 1.000000000000 H9 H 1.173614450000 1.148162630000 0.547232350000 1.000000000000 H10 H 0.214365740000 0.863964830000 0.297843530000 1.000000000000 H11 H 0.331017940000 0.865046730000 0.453630700000 1.000000000000 H12 H 1.056998640000 1.147550120000 0.391609800000 1.000000000000 H13 H 0.939598660000 1.147035140000 0.234452600000 1.000000000000 #END data_mol7_opt_19-QR-19-6149-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.5362 _cell_length_b 7.7331 _cell_length_c 7.7561 _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 0.122200500000 0.821332870000 0.237099240000 1.000000000000 C2 C 0.085552380000 0.735275580000 0.356887390000 1.000000000000 C3 C -0.261184230000 0.829087380000 -0.818466840000 1.000000000000 C4 C 0.103289650000 0.864042560000 0.076712200000 1.000000000000 C5 C 0.031176680000 0.694798910000 0.312435990000 1.000000000000 C6 C -0.206519510000 0.872883610000 -0.782083890000 1.000000000000 C7 C -0.294271930000 0.742720490000 -0.689168470000 1.000000000000 C8 C 0.026000020000 0.866354750000 -0.138861440000 1.000000000000 C9 C -0.045998970000 0.697473920000 0.096501260000 1.000000000000 C10 C -0.128096530000 0.871957630000 -0.568902390000 1.000000000000 C11 C -0.051036140000 0.869058950000 -0.353951390000 1.000000000000 C12 C -0.123055450000 0.700018160000 -0.118467890000 1.000000000000 C13 C -0.200165310000 0.702401660000 -0.332939770000 1.000000000000 C14 C 0.046381380000 0.824341580000 0.023484900000 1.000000000000 C15 C 0.009157790000 0.737029850000 0.145143610000 1.000000000000 C16 C -0.183286710000 0.832097750000 -0.616446930000 1.000000000000 C17 C -0.030123900000 0.826927890000 -0.190276480000 1.000000000000 C18 C -0.067390400000 0.739520490000 -0.068497120000 1.000000000000 C19 C -0.106702340000 0.829643040000 -0.403921210000 1.000000000000 C20 C -0.144007030000 0.742094460000 -0.282121640000 1.000000000000 C21 C -0.220450840000 0.744673240000 -0.495049620000 1.000000000000 N1 N -0.275773300000 0.702039580000 -0.536256480000 1.000000000000 H1 H 0.165313020000 0.852272340000 0.275444230000 1.000000000000 H2 H 0.101572550000 0.702494000000 0.483793610000 1.000000000000 H3 H -0.280216810000 0.857867360000 -0.942388650000 1.000000000000 H4 H 0.131045520000 0.929257130000 -0.014098680000 1.000000000000 H5 H 0.003401440000 0.629529640000 0.403153440000 1.000000000000 H6 H -0.180025540000 0.938358530000 -0.876198280000 1.000000000000 H7 H -0.338011690000 0.707656540000 -0.718406800000 1.000000000000 H8 H 0.053804860000 0.931608120000 -0.229656830000 1.000000000000 H9 H -0.073768830000 0.632212000000 0.187375180000 1.000000000000 H10 H -0.100443820000 0.937359080000 -0.660057870000 1.000000000000 H11 H -0.023260810000 0.934342890000 -0.444785430000 1.000000000000 H12 H -0.150856390000 0.634763350000 -0.027740710000 1.000000000000 H13 H -0.228750200000 0.637227560000 -0.244738940000 1.000000000000 #END data_mol7_opt_19-QR-19-7089-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.123 _cell_length_b 6.8566 _cell_length_c 7.8581 _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 0.859066470000 0.432919030000 0.058462550000 1.000000000000 C2 C 0.831373390000 0.584721540000 -0.026274910000 1.000000000000 C3 C 0.472991540000 -0.564112060000 0.066852340000 1.000000000000 C4 C 0.835464230000 0.262665460000 0.101015040000 1.000000000000 C5 C 0.780986080000 0.561310020000 -0.065784700000 1.000000000000 C6 C 0.523278190000 -0.549749780000 0.109881440000 1.000000000000 C7 C 0.448824120000 -0.403105130000 -0.017652610000 1.000000000000 C8 C 0.757470370000 0.058824890000 0.103972390000 1.000000000000 C9 C 0.703092290000 0.356933050000 -0.062623890000 1.000000000000 C10 C 0.602080910000 -0.348547090000 0.109459850000 1.000000000000 C11 C 0.679765030000 -0.144838410000 0.106832470000 1.000000000000 C12 C 0.625361610000 0.153485100000 -0.059781130000 1.000000000000 C13 C 0.547616410000 -0.049451140000 -0.057238060000 1.000000000000 C14 C 0.782453360000 0.230637010000 0.062250950000 1.000000000000 C15 C 0.754337510000 0.384739770000 -0.023864880000 1.000000000000 C16 C 0.550873720000 -0.375234820000 0.070149140000 1.000000000000 C17 C 0.705255570000 0.028328720000 0.065240060000 1.000000000000 C18 C 0.677106130000 0.182589260000 -0.020965900000 1.000000000000 C19 C 0.628031400000 -0.174009040000 0.067966510000 1.000000000000 C20 C 0.599836220000 -0.019635770000 -0.018235470000 1.000000000000 C21 C 0.522762430000 -0.221237780000 -0.015647490000 1.000000000000 N1 N 0.471682830000 -0.240656590000 -0.057474400000 1.000000000000 H1 H 0.899155170000 0.454901920000 0.088549210000 1.000000000000 H2 H 0.850976650000 0.719010570000 -0.058777870000 1.000000000000 H3 H 0.450875840000 -0.693895440000 0.094841220000 1.000000000000 H4 H 0.856434680000 0.147594920000 0.165224030000 1.000000000000 H5 H 0.759984890000 0.676340110000 -0.129938160000 1.000000000000 H6 H 0.543025750000 -0.668144380000 0.173883170000 1.000000000000 H7 H 0.408572670000 -0.414684430000 -0.051993770000 1.000000000000 H8 H 0.778484220000 -0.056246400000 0.168230570000 1.000000000000 H9 H 0.682110940000 0.472086890000 -0.126867640000 1.000000000000 H10 H 0.622966660000 -0.464078290000 0.173604680000 1.000000000000 H11 H 0.700757230000 -0.259974880000 0.171048700000 1.000000000000 H12 H 0.604344040000 0.268503220000 -0.123990690000 1.000000000000 H13 H 0.525783270000 0.063178060000 -0.121243250000 1.000000000000 #END data_mol7_opt_33-QR-33-2245-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.0109 _cell_length_b 26.3041 _cell_length_c 7.688 _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 0.345351660000 0.300704780000 0.043844220000 1.000000000000 C2 C 0.194494240000 0.328648020000 -0.037515290000 1.000000000000 C3 C 1.319565840000 0.684274280000 0.055395050000 1.000000000000 C4 C 0.513151110000 0.323907560000 0.084612010000 1.000000000000 C5 C 0.216292980000 0.378890650000 -0.075386900000 1.000000000000 C6 C 1.306828090000 0.634093770000 0.096408390000 1.000000000000 C7 C 1.159975030000 0.708668950000 -0.026316960000 1.000000000000 C8 C 0.712607800000 0.401346020000 0.087633220000 1.000000000000 C9 C 0.416208900000 0.456241180000 -0.072016750000 1.000000000000 C10 C 1.110565250000 0.555743630000 0.094649810000 1.000000000000 C11 C 0.911665700000 0.478537570000 0.091041410000 1.000000000000 C12 C 0.615120580000 0.533446570000 -0.068765330000 1.000000000000 C13 C 0.813458130000 0.610679400000 -0.065661000000 1.000000000000 C14 C 0.543379060000 0.376755160000 0.047505820000 1.000000000000 C15 C 0.390166810000 0.405137040000 -0.035034050000 1.000000000000 C16 C 1.135381290000 0.606833240000 0.057387770000 1.000000000000 C17 C 0.741230750000 0.453421750000 0.050787370000 1.000000000000 C18 C 0.587863490000 0.481837130000 -0.031843070000 1.000000000000 C19 C 0.938923550000 0.530147500000 0.054206120000 1.000000000000 C20 C 0.785512250000 0.558596680000 -0.028563180000 1.000000000000 C21 C 0.982480390000 0.635174050000 -0.025275340000 1.000000000000 N1 N 1.000219520000 0.686131900000 -0.065178970000 1.000000000000 H1 H 0.324641650000 0.260746280000 0.072779510000 1.000000000000 H2 H 0.062251400000 0.309347010000 -0.068828570000 1.000000000000 H3 H 1.447004790000 0.706141260000 0.082960110000 1.000000000000 H4 H 0.627502000000 0.302747900000 0.146266950000 1.000000000000 H5 H 0.102033700000 0.400071690000 -0.137097530000 1.000000000000 H6 H 1.424204900000 0.614188130000 0.158341140000 1.000000000000 H7 H 1.170305220000 0.748826130000 -0.059157070000 1.000000000000 H8 H 0.826966020000 0.380142120000 0.149324100000 1.000000000000 H9 H 0.301781060000 0.477410850000 -0.133716930000 1.000000000000 H10 H 1.225249640000 0.534688660000 0.156492330000 1.000000000000 H11 H 1.026053080000 0.457361230000 0.152764210000 1.000000000000 H12 H 0.500838840000 0.554649890000 -0.130459420000 1.000000000000 H13 H 0.701573070000 0.632682030000 -0.127274260000 1.000000000000 #END data_mol7_opt_2-QR-2-3559-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.1486 _cell_length_b 17.3751 _cell_length_c 9.5822 _cell_angle_alpha 126.22759999999998 _cell_angle_beta 130.3087 _cell_angle_gamma 102.0547 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 0.253219160000 0.183938930000 0.084166200000 1.000000000000 C2 C -0.021361320000 -0.171169200000 -0.773779030000 1.000000000000 C3 C 0.509302950000 -0.346055770000 -0.267172700000 1.000000000000 C4 C 0.412378330000 0.306871440000 0.470821810000 1.000000000000 C5 C -0.127845610000 -0.391773910000 -1.217199770000 1.000000000000 C6 C 0.627455520000 -0.113029900000 0.209256280000 1.000000000000 C7 C 0.232410710000 -0.696291110000 -1.121567650000 1.000000000000 C8 C 0.467442680000 0.203412520000 0.409571490000 1.000000000000 C9 C -0.071849500000 -0.494016200000 -1.275596780000 1.000000000000 C10 C 0.578393820000 -0.001374200000 0.290402750000 1.000000000000 C11 C 0.522920860000 0.101001280000 0.350068370000 1.000000000000 C12 C -0.016682300000 -0.596816010000 -1.335986280000 1.000000000000 C13 C 0.037733250000 -0.700460790000 -1.398622050000 1.000000000000 C14 C 0.310043280000 0.085272600000 0.031850080000 1.000000000000 C15 C 0.031252170000 -0.275278060000 -0.839316100000 1.000000000000 C16 C 0.473855030000 -0.221590140000 -0.149979810000 1.000000000000 C17 C 0.365197880000 -0.016426000000 -0.027033880000 1.000000000000 C18 C 0.086109450000 -0.377368710000 -0.899137200000 1.000000000000 C19 C 0.420206700000 -0.118340250000 -0.086596050000 1.000000000000 C20 C 0.140887120000 -0.479627750000 -0.959414490000 1.000000000000 C21 C 0.195339320000 -0.581830170000 -1.020140440000 1.000000000000 N1 N 0.081675540000 -0.811654780000 -1.485999290000 1.000000000000 H1 H 0.333506790000 0.354656030000 0.424306990000 1.000000000000 H2 H -0.144162080000 -0.263105970000 -1.068134120000 1.000000000000 H3 H 0.619181800000 -0.273362750000 -0.016854470000 1.000000000000 H4 H 0.620457400000 0.575942410000 1.120932830000 1.000000000000 H5 H -0.335923760000 -0.660907350000 -1.867340650000 1.000000000000 H6 H 0.836428700000 0.154448800000 0.858262780000 1.000000000000 H7 H 0.137977120000 -0.882661570000 -1.502468220000 1.000000000000 H8 H 0.675644110000 0.472706660000 1.060156910000 1.000000000000 H9 H -0.280064070000 -0.763256460000 -1.926117550000 1.000000000000 H10 H 0.786774600000 0.267844460000 0.941013330000 1.000000000000 H11 H 0.731128020000 0.370255890000 1.000574440000 1.000000000000 H12 H -0.224809700000 -0.866037490000 -1.986347320000 1.000000000000 H13 H -0.169446670000 -0.970360980000 -2.048509540000 1.000000000000 #END data_mol7_opt_33-QR-33-4057-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0251 _cell_length_b 5.8428 _cell_length_c 26.9194 _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 0.317878270000 0.594644040000 0.207304970000 1.000000000000 C2 C 0.258338300000 0.375431730000 0.194392800000 1.000000000000 C3 C 1.014565490000 0.609630560000 -0.180376360000 1.000000000000 C4 C 0.414272380000 0.703384970000 0.176354240000 1.000000000000 C5 C 0.297063950000 0.272128620000 0.150939970000 1.000000000000 C6 C 0.980450110000 0.721611920000 -0.137587240000 1.000000000000 C7 C 0.948874170000 0.390192900000 -0.189689730000 1.000000000000 C8 C 0.556455210000 0.708811940000 0.097924510000 1.000000000000 C9 C 0.439382640000 0.278332970000 0.072543050000 1.000000000000 C10 C 0.839684330000 0.720836950000 -0.058549030000 1.000000000000 C11 C 0.698165540000 0.714779180000 0.019700610000 1.000000000000 C12 C 0.581067860000 0.284026730000 -0.005674190000 1.000000000000 C13 C 0.722442570000 0.289176790000 -0.083882850000 1.000000000000 C14 C 0.458624160000 0.601999940000 0.130141850000 1.000000000000 C15 C 0.398115370000 0.379455520000 0.117017790000 1.000000000000 C16 C 0.880262140000 0.618701540000 -0.102941500000 1.000000000000 C17 C 0.599514300000 0.607908190000 0.052454010000 1.000000000000 C18 C 0.538948140000 0.385123920000 0.039312930000 1.000000000000 C19 C 0.740247210000 0.613772450000 -0.025294810000 1.000000000000 C20 C 0.679718590000 0.390764800000 -0.038452820000 1.000000000000 C21 C 0.820007980000 0.396280420000 -0.116027860000 1.000000000000 N1 N 0.857056030000 0.287298740000 -0.159808650000 1.000000000000 H1 H 0.285373060000 0.673520470000 0.242090660000 1.000000000000 H2 H 0.181856620000 0.292139790000 0.219642520000 1.000000000000 H3 H 1.089914800000 0.682165090000 -0.207470500000 1.000000000000 H4 H 0.459414410000 0.869499590000 0.186123480000 1.000000000000 H5 H 0.252010460000 0.105978740000 0.141152880000 1.000000000000 H6 H 1.027657950000 0.887929420000 -0.129101440000 1.000000000000 H7 H 0.976274090000 0.300642470000 -0.223935050000 1.000000000000 H8 H 0.601579550000 0.875036300000 0.107730830000 1.000000000000 H9 H 0.394211260000 0.112109110000 0.062771450000 1.000000000000 H10 H 0.884979340000 0.887189050000 -0.048904630000 1.000000000000 H11 H 0.743299090000 0.881012290000 0.029477720000 1.000000000000 H12 H 0.535995490000 0.117846320000 -0.015482410000 1.000000000000 H13 H 0.679039360000 0.123309140000 -0.094517150000 1.000000000000 #END data_mol7_opt_14-QR-14-2967-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.8047 _cell_length_b 5.8461 _cell_length_c 28.8798 _cell_angle_alpha 90.0 _cell_angle_beta 146.4523 _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 0.414296020000 0.121051780000 0.897714560000 1.000000000000 C2 C 0.337049730000 -0.097514890000 0.869363500000 1.000000000000 C3 C 0.148647330000 0.071095190000 0.369211110000 1.000000000000 C4 C 0.426793030000 0.223224670000 0.860822650000 1.000000000000 C5 C 0.274737490000 -0.206760500000 0.805016680000 1.000000000000 C6 C 0.213330060000 0.188792320000 0.433099890000 1.000000000000 C7 C 0.074128690000 -0.147103720000 0.345813250000 1.000000000000 C8 C 0.374076420000 0.215472200000 0.754070940000 1.000000000000 C9 C 0.222204230000 -0.213736970000 0.698333270000 1.000000000000 C10 C 0.268540070000 0.201215570000 0.541020430000 1.000000000000 C11 C 0.321415550000 0.208297120000 0.647581060000 1.000000000000 C12 C 0.169537190000 -0.221183750000 0.591852330000 1.000000000000 C13 C 0.116631990000 -0.229163010000 0.485343180000 1.000000000000 C14 C 0.363141230000 0.115412180000 0.792800260000 1.000000000000 C15 C 0.284633980000 -0.106476520000 0.763983390000 1.000000000000 C16 C 0.205718760000 0.092973970000 0.475409250000 1.000000000000 C17 C 0.310966250000 0.108263470000 0.687062510000 1.000000000000 C18 C 0.232374590000 -0.113864950000 0.658211040000 1.000000000000 C19 C 0.258528520000 0.101068930000 0.581202590000 1.000000000000 C20 C 0.179931330000 -0.121285700000 0.552330620000 1.000000000000 C21 C 0.127504240000 -0.128795300000 0.446690520000 1.000000000000 N1 N 0.063093110000 -0.243697820000 0.381599930000 1.000000000000 H1 H 0.462936250000 0.204736290000 0.949030260000 1.000000000000 H2 H 0.328637850000 -0.175521500000 0.899742330000 1.000000000000 H3 H 0.152118860000 0.138185350000 0.335733760000 1.000000000000 H4 H 0.485315120000 0.388847570000 0.882285050000 1.000000000000 H5 H 0.216249940000 -0.372423370000 0.783538500000 1.000000000000 H6 H 0.270773370000 0.354410450000 0.452776170000 1.000000000000 H7 H 0.022441090000 -0.241231710000 0.294695020000 1.000000000000 H8 H 0.432664380000 0.381209410000 0.775590380000 1.000000000000 H9 H 0.163652770000 -0.379468380000 0.676863390000 1.000000000000 H10 H 0.326917350000 0.367057020000 0.562300570000 1.000000000000 H11 H 0.379947670000 0.374039520000 0.669054250000 1.000000000000 H12 H 0.110988120000 -0.386878880000 0.570337170000 1.000000000000 H13 H 0.057669600000 -0.394689830000 0.462727250000 1.000000000000 #END data_mol7_opt_14-QR-14-7911-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.0122 _cell_length_b 5.8618 _cell_length_c 9.1296 _cell_angle_alpha 90.0 _cell_angle_beta 118.5838 _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 0.452337430000 0.893232470000 0.623599640000 1.000000000000 C2 C 0.439316030000 1.112016670000 0.544374280000 1.000000000000 C3 C 0.062420700000 0.909325790000 0.727350460000 1.000000000000 C4 C 0.421227610000 0.787691440000 0.672625980000 1.000000000000 C5 C 0.395597540000 1.218105710000 0.516671730000 1.000000000000 C6 C 0.105474400000 0.794670750000 0.758645940000 1.000000000000 C7 C 0.053021800000 1.128049340000 0.647478520000 1.000000000000 C8 C 0.342348910000 0.788571010000 0.694854920000 1.000000000000 C9 C 0.316751120000 1.218209580000 0.539086300000 1.000000000000 C10 C 0.184972250000 0.789128160000 0.738764640000 1.000000000000 C11 C 0.263674680000 0.788894710000 0.716925480000 1.000000000000 C12 C 0.238084300000 1.218805220000 0.561142160000 1.000000000000 C13 C 0.159425260000 1.219939440000 0.582900650000 1.000000000000 C14 C 0.374733800000 0.892095560000 0.646328440000 1.000000000000 C15 C 0.361497950000 1.114205810000 0.565810980000 1.000000000000 C16 C 0.140306610000 0.894130030000 0.711476350000 1.000000000000 C17 C 0.296600050000 0.892436440000 0.668398960000 1.000000000000 C18 C 0.283347060000 1.114786320000 0.587798140000 1.000000000000 C19 C 0.218402830000 0.892823640000 0.690218540000 1.000000000000 C20 C 0.205133580000 1.115397610000 0.609629640000 1.000000000000 C21 C 0.127111070000 1.116117230000 0.631271610000 1.000000000000 N1 N 0.083060740000 1.227872140000 0.601391280000 1.000000000000 H1 H 0.487334680000 0.812099760000 0.644273790000 1.000000000000 H2 H 0.464697420000 1.192735240000 0.506534040000 1.000000000000 H3 H 0.035179410000 0.839437130000 0.761239860000 1.000000000000 H4 H 0.431079500000 0.621902430000 0.732661740000 1.000000000000 H5 H 0.385728280000 1.383931800000 0.456697350000 1.000000000000 H6 H 0.114032930000 0.628780130000 0.818784020000 1.000000000000 H7 H 0.018565340000 1.219740690000 0.622528360000 1.000000000000 H8 H 0.352238180000 0.622670080000 0.754929660000 1.000000000000 H9 H 0.306896890000 1.384107380000 0.479017640000 1.000000000000 H10 H 0.194697250000 0.623111810000 0.798762100000 1.000000000000 H11 H 0.273534180000 0.622987020000 0.776964680000 1.000000000000 H12 H 0.228193400000 1.384662910000 0.501116500000 1.000000000000 H13 H 0.148704230000 1.385553190000 0.523280760000 1.000000000000 #END data_mol7_opt_15-QR-15-5746-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 53.1713 _cell_length_b 7.5796 _cell_length_c 6.9895 _cell_angle_alpha 90.0 _cell_angle_beta 93.26130000000002 _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 0.273002740000 0.714156100000 0.230759030000 1.000000000000 C2 C 0.286468670000 0.793793750000 0.391658000000 1.000000000000 C3 C 0.465831640000 0.710197330000 -0.631274340000 1.000000000000 C4 C 0.284953000000 0.674967910000 0.068833460000 1.000000000000 C5 C 0.311449390000 0.831577170000 0.385448340000 1.000000000000 C6 C 0.440905620000 0.669366970000 -0.634179520000 1.000000000000 C7 C 0.477514620000 0.790125030000 -0.462675590000 1.000000000000 C8 C 0.323890560000 0.673512690000 -0.107992160000 1.000000000000 C9 C 0.350344460000 0.829776850000 0.208130150000 1.000000000000 C10 C 0.401524750000 0.669608660000 -0.460846630000 1.000000000000 C11 C 0.362704360000 0.671663570000 -0.284498950000 1.000000000000 C12 C 0.389164810000 0.828084180000 0.031776880000 1.000000000000 C13 C 0.427997200000 0.826531250000 -0.143990560000 1.000000000000 C14 C 0.311248040000 0.712055860000 0.054940900000 1.000000000000 C15 C 0.324925320000 0.792845660000 0.218350440000 1.000000000000 C16 C 0.426933330000 0.706804420000 -0.469838150000 1.000000000000 C17 C 0.349798390000 0.710326510000 -0.120511320000 1.000000000000 C18 C 0.363491870000 0.791205110000 0.043065120000 1.000000000000 C19 C 0.388377470000 0.708454430000 -0.295789430000 1.000000000000 C20 C 0.402087680000 0.789472530000 -0.132156270000 1.000000000000 C21 C 0.440591250000 0.787724810000 -0.306750240000 1.000000000000 N1 N 0.465916040000 0.827492400000 -0.308643940000 1.000000000000 H1 H 0.253126400000 0.685255420000 0.239098070000 1.000000000000 H2 H 0.276547280000 0.823870030000 0.518955140000 1.000000000000 H3 H 0.477013030000 0.683798740000 -0.752928730000 1.000000000000 H4 H 0.274756400000 0.614617990000 -0.053122310000 1.000000000000 H5 H 0.321656880000 0.891984570000 0.507319740000 1.000000000000 H6 H 0.431338800000 0.608758180000 -0.758798750000 1.000000000000 H7 H 0.497462200000 0.822821100000 -0.460487300000 1.000000000000 H8 H 0.313672040000 0.613127290000 -0.229969060000 1.000000000000 H9 H 0.360545830000 0.890171280000 0.330166800000 1.000000000000 H10 H 0.391380830000 0.609071660000 -0.583108850000 1.000000000000 H11 H 0.352499550000 0.611245690000 -0.406497460000 1.000000000000 H12 H 0.399383260000 0.888474050000 0.153677040000 1.000000000000 H13 H 0.438618510000 0.886860990000 -0.024254860000 1.000000000000 #END data_mol7_opt_14-QR-14-4827-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.9191 _cell_length_b 7.6479 _cell_length_c 32.0674 _cell_angle_alpha 90.0 _cell_angle_beta 93.7129 _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 0.231005490000 0.713593920000 0.098662220000 1.000000000000 C2 C 0.448386180000 0.632821420000 0.105654840000 1.000000000000 C3 C 0.023649900000 0.713383600000 0.474217160000 1.000000000000 C4 C 0.104366780000 0.752940250000 0.131375180000 1.000000000000 C5 C 0.532120930000 0.594097020000 0.145132650000 1.000000000000 C6 C -0.069447970000 0.755189050000 0.435617360000 1.000000000000 C7 C 0.242659120000 0.632363800000 0.477760500000 1.000000000000 C8 C 0.059600130000 0.753567220000 0.207449740000 1.000000000000 C9 C 0.486685580000 0.595071710000 0.221183910000 1.000000000000 C10 C -0.029955890000 0.755812920000 0.359154880000 1.000000000000 C11 C 0.014724930000 0.754588830000 0.283303950000 1.000000000000 C12 C 0.441993820000 0.595936850000 0.297034910000 1.000000000000 C13 C 0.397961130000 0.596658730000 0.372853800000 1.000000000000 C14 C 0.184793120000 0.714889690000 0.173570000000 1.000000000000 C15 C 0.405571450000 0.632946450000 0.180673750000 1.000000000000 C16 C 0.052410950000 0.717667850000 0.399541880000 1.000000000000 C17 C 0.140069880000 0.715799130000 0.248921660000 1.000000000000 C18 C 0.361081770000 0.633765840000 0.256036180000 1.000000000000 C19 C 0.095636460000 0.716847260000 0.324303250000 1.000000000000 C20 C 0.316767020000 0.634674440000 0.331438800000 1.000000000000 C21 C 0.272778260000 0.635598500000 0.406643170000 1.000000000000 N1 N 0.362283770000 0.594859050000 0.446281930000 1.000000000000 H1 H 0.167945060000 0.743229730000 0.066955490000 1.000000000000 H2 H 0.546038290000 0.602642170000 0.079116540000 1.000000000000 H3 H -0.063527660000 0.739811550000 0.502228930000 1.000000000000 H4 H -0.060363640000 0.814149940000 0.126090760000 1.000000000000 H5 H 0.696801270000 0.532830400000 0.150441320000 1.000000000000 H6 H -0.234692200000 0.816640690000 0.431546590000 1.000000000000 H7 H 0.317018380000 0.598888560000 0.508662590000 1.000000000000 H8 H -0.105231720000 0.814813370000 0.202132970000 1.000000000000 H9 H 0.651517970000 0.533817090000 0.226468740000 1.000000000000 H10 H -0.194815180000 0.817207360000 0.353979410000 1.000000000000 H11 H -0.150079430000 0.815866590000 0.278010490000 1.000000000000 H12 H 0.606744550000 0.534686820000 0.302358200000 1.000000000000 H13 H 0.561896340000 0.535462220000 0.378993230000 1.000000000000 #END data_mol7_opt_14-QR-14-2844-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.537 _cell_length_b 15.1398 _cell_length_c 5.9588 _cell_angle_alpha 90.0 _cell_angle_beta 85.7732 _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 0.027621860000 0.141551310000 0.256022950000 1.000000000000 C2 C 0.045237920000 0.100777600000 0.464549040000 1.000000000000 C3 C 0.797726340000 0.142584350000 -0.305401080000 1.000000000000 C4 C 0.093115170000 0.161747660000 0.099916470000 1.000000000000 C5 C 0.127767000000 0.081483850000 0.510155100000 1.000000000000 C6 C 0.716878520000 0.163568180000 -0.360953400000 1.000000000000 C7 C 0.808292370000 0.101963030000 -0.091654460000 1.000000000000 C8 C 0.249097240000 0.162574080000 -0.016217090000 1.000000000000 C9 C 0.283683580000 0.082404520000 0.393286460000 1.000000000000 C10 C 0.560077930000 0.163991610000 -0.248946850000 1.000000000000 C11 C 0.404600070000 0.163343870000 -0.132548310000 1.000000000000 C12 C 0.439189470000 0.083169390000 0.277226750000 1.000000000000 C13 C 0.594631970000 0.083787100000 0.161762270000 1.000000000000 C14 C 0.181187760000 0.142789950000 0.139656380000 1.000000000000 C15 C 0.199075800000 0.101349570000 0.351351270000 1.000000000000 C16 C 0.644438170000 0.144776350000 -0.205811140000 1.000000000000 C17 C 0.335670430000 0.143631710000 0.024104720000 1.000000000000 C18 C 0.353584300000 0.102148020000 0.236023070000 1.000000000000 C19 C 0.490199640000 0.144337590000 -0.091429870000 1.000000000000 C20 C 0.508165660000 0.102859100000 0.120674610000 1.000000000000 C21 C 0.662336430000 0.103499750000 0.005745860000 1.000000000000 N1 N 0.745272760000 0.083086630000 0.056791330000 1.000000000000 H1 H -0.038604540000 0.156253930000 0.223480840000 1.000000000000 H2 H -0.007959720000 0.085367220000 0.586269920000 1.000000000000 H3 H 0.854084040000 0.155799940000 -0.418508950000 1.000000000000 H4 H 0.079795510000 0.192643290000 -0.058121140000 1.000000000000 H5 H 0.141141280000 0.050617350000 0.668187900000 1.000000000000 H6 H 0.706026680000 0.194343270000 -0.520939410000 1.000000000000 H7 H 0.873020090000 0.085217870000 -0.047284240000 1.000000000000 H8 H 0.235710040000 0.193493890000 -0.174317620000 1.000000000000 H9 H 0.297006160000 0.051492450000 0.551431990000 1.000000000000 H10 H 0.546968280000 0.194849560000 -0.407369240000 1.000000000000 H11 H 0.391257680000 0.194241600000 -0.290688390000 1.000000000000 H12 H 0.452591400000 0.052274100000 0.435271760000 1.000000000000 H13 H 0.609708200000 0.052986490000 0.318302400000 1.000000000000 #END data_mol7_opt_14-QR-14-8752-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.5045 _cell_length_b 5.9064 _cell_length_c 15.5296 _cell_angle_alpha 90.0 _cell_angle_beta 77.83520000000001 _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 0.409219580000 0.917223830000 0.688223670000 1.000000000000 C2 C 0.416919170000 1.134777700000 0.726581620000 1.000000000000 C3 C -0.378225340000 0.918081220000 1.011835370000 1.000000000000 C4 C 0.329682330000 0.810535420000 0.700670620000 1.000000000000 C5 C 0.344828240000 1.238630430000 0.776102810000 1.000000000000 C6 C -0.308856520000 0.805498530000 0.961846870000 1.000000000000 C7 C -0.363285820000 1.135351030000 1.047342130000 1.000000000000 C8 C 0.169928120000 0.807987120000 0.765975820000 1.000000000000 C9 C 0.185043940000 1.235413300000 0.841242760000 1.000000000000 C10 C -0.148767240000 0.802638570000 0.895752500000 1.000000000000 C11 C 0.010581110000 0.805216270000 0.830914380000 1.000000000000 C12 C 0.025731200000 1.232819820000 0.906246650000 1.000000000000 C13 C -0.133458600000 1.230858130000 0.971274710000 1.000000000000 C14 C 0.251710190000 0.912616580000 0.752261770000 1.000000000000 C15 C 0.259517020000 1.133573090000 0.791178530000 1.000000000000 C16 C -0.222878800000 0.905645640000 0.945809000000 1.000000000000 C17 C 0.093420290000 0.909718970000 0.816821900000 1.000000000000 C18 C 0.101229050000 1.130910950000 0.855784120000 1.000000000000 C19 C -0.064926800000 0.907126140000 0.881337090000 1.000000000000 C20 C -0.057139640000 1.128445000000 0.920378860000 1.000000000000 C21 C -0.215080370000 1.126192820000 0.984790910000 1.000000000000 N1 N -0.286929150000 1.235809170000 1.035249880000 1.000000000000 H1 H 0.467536750000 0.837936300000 0.649033440000 1.000000000000 H2 H 0.480941460000 1.216328670000 0.715794400000 1.000000000000 H3 H -0.444233880000 0.847637920000 1.025371150000 1.000000000000 H4 H 0.323817510000 0.645681760000 0.671615210000 1.000000000000 H5 H 0.350645640000 1.403447100000 0.805206170000 1.000000000000 H6 H -0.317280690000 0.640805490000 0.933721930000 1.000000000000 H7 H -0.418831260000 1.225311280000 1.087368720000 1.000000000000 H8 H 0.164119780000 0.643015960000 0.736878380000 1.000000000000 H9 H 0.190919010000 1.400367350000 0.870316970000 1.000000000000 H10 H -0.154883630000 0.637719810000 0.866707270000 1.000000000000 H11 H 0.004723270000 0.640285510000 0.801821550000 1.000000000000 H12 H 0.031521280000 1.397714310000 0.935353220000 1.000000000000 H13 H -0.129408620000 1.395394590000 1.001067750000 1.000000000000 #END data_mol7_opt_1-QR-1-1741-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.507 _cell_length_b 13.008 _cell_length_c 9.4225 _cell_angle_alpha 110.8436 _cell_angle_beta 83.5534 _cell_angle_gamma 159.4289 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 0.991541230000 0.217903750000 0.555618130000 1.000000000000 C2 C 1.205278420000 0.351448440000 0.703239880000 1.000000000000 C3 C 2.512445390000 0.953597110000 -0.155462370000 1.000000000000 C4 C 1.033671690000 0.223809590000 0.415010760000 1.000000000000 C5 C 1.454014470000 0.486360840000 0.705400590000 1.000000000000 C6 C 2.260202350000 0.815968330000 -0.165579360000 1.000000000000 C7 C 2.712811280000 1.081052970000 -0.001156400000 1.000000000000 C8 C 1.340242090000 0.372131530000 0.269304050000 1.000000000000 C9 C 1.759685220000 0.634036950000 0.559142410000 1.000000000000 C10 C 1.949244310000 0.665672720000 -0.022367330000 1.000000000000 C11 C 1.644992080000 0.519171790000 0.123533140000 1.000000000000 C12 C 2.064787900000 0.781379920000 0.413600870000 1.000000000000 C13 C 2.370082850000 0.928795130000 0.268494570000 1.000000000000 C14 C 1.291859480000 0.363029430000 0.410696890000 1.000000000000 C15 C 1.508727620000 0.498450450000 0.560530110000 1.000000000000 C16 C 2.200312170000 0.801281010000 -0.022824390000 1.000000000000 C17 C 1.594843830000 0.509386970000 0.265946330000 1.000000000000 C18 C 1.811962380000 0.644964860000 0.415935960000 1.000000000000 C19 C 1.897612850000 0.655383770000 0.121108510000 1.000000000000 C20 C 2.115143510000 0.791288270000 0.271246030000 1.000000000000 C21 C 2.417479750000 0.937120100000 0.126993460000 1.000000000000 N1 N 2.671484400000 1.075231810000 0.132984250000 1.000000000000 H1 H 0.795128440000 0.111668570000 0.556865200000 1.000000000000 H2 H 1.167113270000 0.344173310000 0.813727940000 1.000000000000 H3 H 2.565160960000 0.969008050000 -0.260907540000 1.000000000000 H4 H 0.871759800000 0.122634600000 0.303118190000 1.000000000000 H5 H 1.616160310000 0.587727750000 0.817291690000 1.000000000000 H6 H 2.102626800000 0.716555340000 -0.279959290000 1.000000000000 H7 H 2.914771790000 1.191304950000 0.006888050000 1.000000000000 H8 H 1.178116070000 0.270845140000 0.157393130000 1.000000000000 H9 H 1.921702430000 0.735285900000 0.671116240000 1.000000000000 H10 H 1.787337760000 0.564300730000 -0.134677670000 1.000000000000 H11 H 1.482884500000 0.417844620000 0.011560580000 1.000000000000 H12 H 2.226951560000 0.882712270000 0.525475590000 1.000000000000 H13 H 2.535433550000 1.031713730000 0.378638790000 1.000000000000 #END data_mol7_opt_61-QR-61-11078-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.4243 _cell_length_b 7.7559 _cell_length_c 32.2748 _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 0.318401440000 0.176969490000 0.883565140000 1.000000000000 C2 C 0.430487430000 0.259568890000 0.883592880000 1.000000000000 C3 C 0.329719950000 0.173328980000 0.506072540000 1.000000000000 C4 C 0.264480000000 0.136352100000 0.847220190000 1.000000000000 C5 C 0.485039330000 0.298791650000 0.847277180000 1.000000000000 C6 C 0.270703090000 0.130937730000 0.541222410000 1.000000000000 C7 C 0.441558280000 0.256203770000 0.509558340000 1.000000000000 C8 C 0.265371290000 0.134916590000 0.770664790000 1.000000000000 C9 C 0.485586430000 0.297004220000 0.770723490000 1.000000000000 C10 C 0.267015650000 0.131068660000 0.617992220000 1.000000000000 C11 C 0.266143200000 0.133091100000 0.694323700000 1.000000000000 C12 C 0.486449050000 0.295335510000 0.694391390000 1.000000000000 C13 C 0.487636080000 0.293817180000 0.618112070000 1.000000000000 C14 C 0.318199600000 0.174857860000 0.808115800000 1.000000000000 C15 C 0.432039150000 0.258657870000 0.808142210000 1.000000000000 C16 C 0.321160230000 0.169699050000 0.580735190000 1.000000000000 C17 C 0.318891020000 0.173146380000 0.732275760000 1.000000000000 C18 C 0.432851970000 0.257038340000 0.732299010000 1.000000000000 C19 C 0.319741230000 0.171302060000 0.656415560000 1.000000000000 C20 C 0.433767600000 0.255333160000 0.656421770000 1.000000000000 C21 C 0.434787870000 0.253617750000 0.580750770000 1.000000000000 N1 N 0.492309140000 0.294905950000 0.544460260000 1.000000000000 H1 H 0.276708140000 0.146970270000 0.912865930000 1.000000000000 H2 H 0.471659250000 0.290734030000 0.912915400000 1.000000000000 H3 H 0.294305010000 0.146002120000 0.475629170000 1.000000000000 H4 H 0.179546150000 0.073757960000 0.847184790000 1.000000000000 H5 H 0.569954540000 0.361441180000 0.847286990000 1.000000000000 H6 H 0.185888400000 0.068094740000 0.539972270000 1.000000000000 H7 H 0.488717630000 0.290145530000 0.481412600000 1.000000000000 H8 H 0.180376040000 0.072285190000 0.770658070000 1.000000000000 H9 H 0.570571900000 0.359644060000 0.770761760000 1.000000000000 H10 H 0.182052220000 0.068290300000 0.617845220000 1.000000000000 H11 H 0.181169620000 0.070428840000 0.694294880000 1.000000000000 H12 H 0.571404910000 0.357969610000 0.694389040000 1.000000000000 H13 H 0.572431080000 0.356385160000 0.617277670000 1.000000000000 #END data_mol7_opt_33-QR-33-333-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.7937 _cell_length_b 5.8155 _cell_length_c 30.7469 _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 0.168575550000 0.109271090000 0.453848930000 1.000000000000 C2 C 0.084788740000 -0.109840870000 0.453945500000 1.000000000000 C3 C 0.185168910000 0.084324910000 0.850073460000 1.000000000000 C4 C 0.211023680000 0.214411820000 0.491936280000 1.000000000000 C5 C 0.046247010000 -0.216751140000 0.492123580000 1.000000000000 C6 C 0.226967530000 0.199956880000 0.813114340000 1.000000000000 C7 C 0.100991280000 -0.134272600000 0.846540950000 1.000000000000 C8 C 0.215102540000 0.212101940000 0.572289670000 1.000000000000 C9 C 0.050680910000 -0.218389460000 0.572474540000 1.000000000000 C10 C 0.224219090000 0.207744140000 0.732534400000 1.000000000000 C11 C 0.219563720000 0.210023020000 0.652417300000 1.000000000000 C12 C 0.054984460000 -0.220644470000 0.652593050000 1.000000000000 C13 C 0.059131940000 -0.223534440000 0.732656330000 1.000000000000 C14 C 0.173304270000 0.109107590000 0.533040370000 1.000000000000 C15 C 0.088297880000 -0.113433520000 0.533140100000 1.000000000000 C16 C 0.186305370000 0.101619690000 0.771699460000 1.000000000000 C17 C 0.177635700000 0.107191770000 0.612642360000 1.000000000000 C18 C 0.092536210000 -0.115586630000 0.612745560000 1.000000000000 C19 C 0.182097760000 0.104962200000 0.692265150000 1.000000000000 C20 C 0.096859470000 -0.117943040000 0.692386510000 1.000000000000 C21 C 0.101184260000 -0.120503710000 0.771810920000 1.000000000000 N1 N 0.060544190000 -0.233220070000 0.809965620000 1.000000000000 H1 H 0.198000390000 0.190991840000 0.423047980000 1.000000000000 H2 H 0.052171810000 -0.190108240000 0.423214860000 1.000000000000 H3 H 0.213923600000 0.153325260000 0.881986190000 1.000000000000 H4 H 0.274518080000 0.380445130000 0.491878200000 1.000000000000 H5 H -0.017301340000 -0.382747270000 0.492208640000 1.000000000000 H6 H 0.290750110000 0.365744310000 0.814330750000 1.000000000000 H7 H 0.067525440000 -0.226671630000 0.876135440000 1.000000000000 H8 H 0.278633890000 0.378255590000 0.572201410000 1.000000000000 H9 H -0.012859800000 -0.384523540000 0.572529710000 1.000000000000 H10 H 0.287901110000 0.373832360000 0.732593070000 1.000000000000 H11 H 0.283126220000 0.376133530000 0.652352180000 1.000000000000 H12 H -0.008548700000 -0.386720760000 0.652690850000 1.000000000000 H13 H -0.004304180000 -0.389301450000 0.733627410000 1.000000000000 #END data_mol7_opt_19-QR-19-2531-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.9662 _cell_length_b 27.2468 _cell_length_c 8.8397 _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 0.065390750000 0.595057830000 0.507562220000 1.000000000000 C2 C 0.282133630000 0.607317640000 0.565939040000 1.000000000000 C3 C 0.063006190000 0.975400170000 -0.217329090000 1.000000000000 C4 C -0.041206970000 0.625686990000 0.409348340000 1.000000000000 C5 C 0.385290520000 0.649794560000 0.524152570000 1.000000000000 C6 C -0.048855370000 0.933628220000 -0.180004120000 1.000000000000 C7 C 0.279501700000 0.984211940000 -0.152126630000 1.000000000000 C8 C -0.044396820000 0.702716730000 0.261862110000 1.000000000000 C9 C 0.381432680000 0.726770160000 0.376417110000 1.000000000000 C10 C -0.051038960000 0.856188360000 -0.032998060000 1.000000000000 C11 C -0.047811820000 0.779472090000 0.114497920000 1.000000000000 C12 C 0.378196000000 0.803539830000 0.229184510000 1.000000000000 C13 C 0.375587660000 0.880278550000 0.082155380000 1.000000000000 C14 C 0.060160770000 0.670871010000 0.361718880000 1.000000000000 C15 C 0.280292000000 0.683310720000 0.420937170000 1.000000000000 C16 C 0.051262850000 0.899526870000 -0.077014800000 1.000000000000 C17 C 0.056626480000 0.747137830000 0.215400410000 1.000000000000 C18 C 0.276992310000 0.759594440000 0.274677640000 1.000000000000 C19 C 0.053391370000 0.823405150000 0.068939350000 1.000000000000 C20 C 0.273885040000 0.835899670000 0.128285980000 1.000000000000 C21 C 0.270990900000 0.911995270000 -0.017722150000 1.000000000000 N1 N 0.379888030000 0.954754000000 -0.058007090000 1.000000000000 H1 H -0.013353220000 0.561030940000 0.542437460000 1.000000000000 H2 H 0.363630270000 0.582367880000 0.644048290000 1.000000000000 H3 H -0.007440100000 1.002051690000 -0.294887930000 1.000000000000 H4 H -0.205446270000 0.616410980000 0.365082490000 1.000000000000 H5 H 0.549493940000 0.659104650000 0.568411440000 1.000000000000 H6 H -0.212950170000 0.925540740000 -0.226782290000 1.000000000000 H7 H 0.368886440000 1.017659840000 -0.182012850000 1.000000000000 H8 H -0.208752800000 0.693406230000 0.217625150000 1.000000000000 H9 H 0.545772140000 0.736050100000 0.420721000000 1.000000000000 H10 H -0.215346780000 0.846997490000 -0.077614050000 1.000000000000 H11 H -0.212128530000 0.770179280000 0.070194990000 1.000000000000 H12 H 0.542476070000 0.812859880000 0.273407350000 1.000000000000 H13 H 0.539505240000 0.890428320000 0.124742650000 1.000000000000 #END data_mol7_opt_15-QR-15-2072-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 56.0599 _cell_length_b 5.8505 _cell_length_c 9.1694 _cell_angle_alpha 90.0 _cell_angle_beta 109.4713 _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 0.027178440000 0.338039610000 0.192289160000 1.000000000000 C2 C 0.034227220000 0.119524230000 0.149260180000 1.000000000000 C3 C 0.221209730000 0.367842960000 1.304970320000 1.000000000000 C4 C 0.042380710000 0.447864150000 0.320587300000 1.000000000000 C5 C 0.056254330000 0.017979240000 0.235876530000 1.000000000000 C6 C 0.199490950000 0.478083720000 1.223567720000 1.000000000000 C7 C 0.226455910000 0.148965140000 1.251920420000 1.000000000000 C8 C 0.081626140000 0.456286780000 0.546889980000 1.000000000000 C9 C 0.095481740000 0.027177160000 0.462272970000 1.000000000000 C10 C 0.159924920000 0.474286310000 0.997953290000 1.000000000000 C11 C 0.120768560000 0.465240970000 0.772500610000 1.000000000000 C12 C 0.134621130000 0.035857970000 0.687852370000 1.000000000000 C13 C 0.173758090000 0.043995160000 0.913120920000 1.000000000000 C14 C 0.065784200000 0.348341020000 0.415769380000 1.000000000000 C15 C 0.072948390000 0.126504630000 0.372041700000 1.000000000000 C16 C 0.182420550000 0.373943610000 1.087423190000 1.000000000000 C17 C 0.104657680000 0.357215930000 0.639981040000 1.000000000000 C18 C 0.111831020000 0.135140580000 0.596217110000 1.000000000000 C19 C 0.143563000000 0.366048990000 0.864107900000 1.000000000000 C20 C 0.150744960000 0.143751170000 0.820400000000 1.000000000000 C21 C 0.189564220000 0.152229260000 1.043901060000 1.000000000000 N1 N 0.211771260000 0.045023370000 1.129263720000 1.000000000000 H1 H 0.009555370000 0.415512060000 0.121493400000 1.000000000000 H2 H 0.021810130000 0.035343360000 0.046682520000 1.000000000000 H3 H 0.234580590000 0.441346530000 1.408535150000 1.000000000000 H4 H 0.037046970000 0.613451230000 0.353234200000 1.000000000000 H5 H 0.061596750000 -0.147642310000 0.203335950000 1.000000000000 H6 H 0.194800580000 0.643922270000 1.259663440000 1.000000000000 H7 H 0.243837540000 0.060807770000 1.317162970000 1.000000000000 H8 H 0.076273510000 0.621982080000 0.579477850000 1.000000000000 H9 H 0.100816900000 -0.138518960000 0.429600410000 1.000000000000 H10 H 0.154653810000 0.640115260000 1.030888430000 1.000000000000 H11 H 0.115430750000 0.630946090000 0.805130140000 1.000000000000 H12 H 0.139974430000 -0.129793310000 0.655317120000 1.000000000000 H13 H 0.179523730000 -0.121311980000 0.883135820000 1.000000000000 #END data_mol7_opt_4-QR-4-231-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.9453 _cell_length_b 3.8236 _cell_length_c 30.3732 _cell_angle_alpha 90.0 _cell_angle_beta 76.2698 _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 0.818491780000 0.781494320000 0.553931200000 1.000000000000 C2 C 0.617254370000 0.943379220000 0.544767790000 1.000000000000 C3 C -0.120968710000 0.766601030000 0.956753010000 1.000000000000 C4 C 0.826834100000 0.701161010000 0.597197520000 1.000000000000 C5 C 0.430853340000 1.019516420000 0.579163520000 1.000000000000 C6 C 0.070609350000 0.684240880000 0.923967940000 1.000000000000 C7 C -0.313349060000 0.929120490000 0.943911120000 1.000000000000 C8 C 0.638826210000 0.696797260000 0.679003980000 1.000000000000 C9 C 0.243469900000 1.014456250000 0.660996220000 1.000000000000 C10 C 0.264144930000 0.686103410000 0.842159770000 1.000000000000 C11 C 0.451561200000 0.691652480000 0.760591060000 1.000000000000 C12 C 0.056061930000 1.009625080000 0.742566260000 1.000000000000 C13 C -0.131798210000 1.005083540000 0.824053440000 1.000000000000 C14 C 0.635138180000 0.775834640000 0.634643710000 1.000000000000 C15 C 0.430750170000 0.940066280000 0.625338860000 1.000000000000 C16 C 0.076189090000 0.761042360000 0.877595580000 1.000000000000 C17 C 0.449234300000 0.770934370000 0.715701400000 1.000000000000 C18 C 0.244620480000 0.935346330000 0.706390040000 1.000000000000 C19 C 0.263001560000 0.765756330000 0.796767790000 1.000000000000 C20 C 0.058226780000 0.930446880000 0.787469300000 1.000000000000 C21 C -0.127850690000 0.925525200000 0.868319490000 1.000000000000 N1 N -0.319520700000 1.005702490000 0.902446360000 1.000000000000 H1 H 0.964719470000 0.723287940000 0.525990380000 1.000000000000 H2 H 0.614708180000 1.005054350000 0.510051130000 1.000000000000 H3 H -0.131482870000 0.712400250000 0.992199460000 1.000000000000 H4 H 0.979288050000 0.578483460000 0.604156540000 1.000000000000 H5 H 0.278369060000 1.142306750000 0.572233360000 1.000000000000 H6 H 0.219898010000 0.561030340000 0.932216580000 1.000000000000 H7 H -0.466578650000 0.995069180000 0.970171160000 1.000000000000 H8 H 0.791460130000 0.574047760000 0.685937310000 1.000000000000 H9 H 0.090930060000 1.137223920000 0.654029940000 1.000000000000 H10 H 0.416383690000 0.563051680000 0.849240590000 1.000000000000 H11 H 0.604103380000 0.568838940000 0.767546280000 1.000000000000 H12 H -0.096524010000 1.132381840000 0.735645820000 1.000000000000 H13 H -0.286122830000 1.127698960000 0.818035990000 1.000000000000 #END data_mol7_opt_14-QR-14-5668-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.731 _cell_length_b 5.8625 _cell_length_c 33.1464 _cell_angle_alpha 90.0 _cell_angle_beta 107.7378 _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 0.026235300000 0.007774050000 0.599044990000 1.000000000000 C2 C -0.053532780000 -0.210732630000 0.601017520000 1.000000000000 C3 C 0.698030950000 -0.021846900000 0.982671250000 1.000000000000 C4 C 0.129778810000 0.112163990000 0.635005630000 1.000000000000 C5 C -0.027097130000 -0.317806510000 0.638882140000 1.000000000000 C6 C 0.676717400000 0.093907750000 0.945915180000 1.000000000000 C7 C 0.611875760000 -0.239801930000 0.981136030000 1.000000000000 C8 C 0.266692220000 0.108893780000 0.712788670000 1.000000000000 C9 C 0.110152720000 -0.320405630000 0.716654720000 1.000000000000 C10 C 0.540684680000 0.102632460000 0.867883990000 1.000000000000 C11 C 0.403602140000 0.105860880000 0.790343840000 1.000000000000 C12 C 0.246895550000 -0.323615260000 0.794204740000 1.000000000000 C13 C 0.383399670000 -0.327456190000 0.871704560000 1.000000000000 C14 C 0.161843310000 0.006656860000 0.675687520000 1.000000000000 C15 C 0.080918690000 -0.215268230000 0.677690320000 1.000000000000 C16 C 0.569358100000 -0.003665930000 0.906690640000 1.000000000000 C17 C 0.297756400000 0.003790730000 0.752736440000 1.000000000000 C18 C 0.216748680000 -0.218371070000 0.754744690000 1.000000000000 C19 C 0.433833000000 0.000614920000 0.829802170000 1.000000000000 C20 C 0.352721290000 -0.221674870000 0.831831270000 1.000000000000 C21 C 0.488338540000 -0.225178450000 0.908707830000 1.000000000000 N1 N 0.512736000000 -0.338040370000 0.946596660000 1.000000000000 H1 H 0.003316310000 0.089640220000 0.568534250000 1.000000000000 H2 H -0.135521510000 -0.290408450000 0.571966380000 1.000000000000 H3 H 0.778298880000 0.046584040000 1.012953990000 1.000000000000 H4 H 0.190252830000 0.277738520000 0.633525450000 1.000000000000 H5 H -0.087579210000 -0.483345260000 0.640389800000 1.000000000000 H6 H 0.739581580000 0.259225930000 0.945663220000 1.000000000000 H7 H 0.628944670000 -0.332300700000 1.010567950000 1.000000000000 H8 H 0.327151420000 0.274588570000 0.711278430000 1.000000000000 H9 H 0.049629560000 -0.486080700000 0.718133130000 1.000000000000 H10 H 0.601533800000 0.268262550000 0.866512490000 1.000000000000 H11 H 0.464130170000 0.271513010000 0.788855250000 1.000000000000 H12 H 0.186449850000 -0.489233470000 0.795724300000 1.000000000000 H13 H 0.324490890000 -0.492777530000 0.874068430000 1.000000000000 #END data_mol7_opt_14-QR-14-217-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.8981 _cell_length_b 7.7696 _cell_length_c 30.3429 _cell_angle_alpha 90.0 _cell_angle_beta 85.8238 _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 0.926472500000 0.679772660000 0.543285300000 1.000000000000 C2 C 1.137936910000 0.599418280000 0.551370990000 1.000000000000 C3 C 0.401893170000 0.677181310000 0.939170350000 1.000000000000 C4 C 0.772204970000 0.718688920000 0.577418310000 1.000000000000 C5 C 1.188319870000 0.560666950000 0.593326580000 1.000000000000 C6 C 0.341404900000 0.718992060000 0.898111520000 1.000000000000 C7 C 0.617897620000 0.596606390000 0.943618930000 1.000000000000 C8 C 0.663177800000 0.718833110000 0.657601910000 1.000000000000 C9 C 1.078644270000 0.561156010000 0.673483500000 1.000000000000 C10 C 0.445480970000 0.720101500000 0.817500810000 1.000000000000 C11 C 0.554230010000 0.719368010000 0.737552700000 1.000000000000 C12 C 0.969882130000 0.561536250000 0.753431430000 1.000000000000 C13 C 0.861806670000 0.561773330000 0.833347610000 1.000000000000 C14 C 0.816984670000 0.680590170000 0.622232170000 1.000000000000 C15 C 1.031753260000 0.599070120000 0.630446220000 1.000000000000 C16 C 0.493729640000 0.681917780000 0.860412180000 1.000000000000 C17 C 0.708612440000 0.681018290000 0.701652690000 1.000000000000 C18 C 0.923605460000 0.599408680000 0.709878850000 1.000000000000 C19 C 0.600506190000 0.681581630000 0.781105900000 1.000000000000 C20 C 0.815599580000 0.599834060000 0.789354610000 1.000000000000 C21 C 0.708087700000 0.600275130000 0.868622130000 1.000000000000 N1 N 0.764105930000 0.559518010000 0.910766400000 1.000000000000 H1 H 0.890198860000 0.709437860000 0.509602110000 1.000000000000 H2 H 1.258002370000 0.569579100000 0.523664210000 1.000000000000 H3 H 0.291059340000 0.703277620000 0.968467070000 1.000000000000 H4 H 0.611945590000 0.779581630000 0.571306390000 1.000000000000 H5 H 1.348508270000 0.499718160000 0.599463910000 1.000000000000 H6 H 0.179608330000 0.780114660000 0.893279650000 1.000000000000 H7 H 0.666149980000 0.563127620000 0.976489070000 1.000000000000 H8 H 0.502844250000 0.779762360000 0.651455510000 1.000000000000 H9 H 1.239005240000 0.500218700000 0.679596170000 1.000000000000 H10 H 0.285001670000 0.781175640000 0.811503600000 1.000000000000 H11 H 0.393904550000 0.780328060000 0.731431020000 1.000000000000 H12 H 1.130128830000 0.500603430000 0.759584440000 1.000000000000 H13 H 1.020548030000 0.500889340000 0.840359730000 1.000000000000 #END data_mol7_opt_15-QR-15-6009-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 52.9689 _cell_length_b 5.8714 _cell_length_c 9.126 _cell_angle_alpha 90.0 _cell_angle_beta 90.0433 _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 0.226394520000 0.348739560000 0.801603840000 1.000000000000 C2 C 0.219667030000 0.130455470000 0.859617120000 1.000000000000 C3 C 0.032894780000 0.352206120000 0.078842450000 1.000000000000 C4 C 0.211086140000 0.455917840000 0.703453430000 1.000000000000 C5 C 0.197844590000 0.026487480000 0.817656450000 1.000000000000 C6 C 0.054397880000 0.464780490000 0.116175970000 1.000000000000 C7 C 0.027965130000 0.133803100000 0.143252870000 1.000000000000 C8 C 0.171944990000 0.458998970000 0.556006720000 1.000000000000 C9 C 0.158720330000 0.030342620000 0.670077320000 1.000000000000 C10 C 0.093852450000 0.466339310000 0.262269150000 1.000000000000 C11 C 0.132905770000 0.462624130000 0.409044460000 1.000000000000 C12 C 0.119684510000 0.033695850000 0.523140820000 1.000000000000 C13 C 0.080651840000 0.036509160000 0.376512740000 1.000000000000 C14 C 0.187888600000 0.353775180000 0.655686290000 1.000000000000 C15 C 0.181050590000 0.132172890000 0.714643070000 1.000000000000 C16 C 0.071561170000 0.363505150000 0.218393500000 1.000000000000 C17 C 0.149117650000 0.357357020000 0.509581960000 1.000000000000 C18 C 0.142270850000 0.135515810000 0.568594290000 1.000000000000 C19 C 0.110314970000 0.360894100000 0.363627770000 1.000000000000 C20 C 0.103459880000 0.138830060000 0.422601780000 1.000000000000 C21 C 0.064743500000 0.142025720000 0.277101750000 1.000000000000 N1 N 0.042749420000 0.032403770000 0.236778140000 1.000000000000 H1 H 0.243859020000 0.428171260000 0.836686630000 1.000000000000 H2 H 0.232163230000 0.048405630000 0.937549180000 1.000000000000 H3 H 0.019462240000 0.423509470000 0.001882050000 1.000000000000 H4 H 0.216176420000 0.621328640000 0.659467220000 1.000000000000 H5 H 0.192745690000 -0.138959090000 0.861553630000 1.000000000000 H6 H 0.058846300000 0.630355990000 0.070034660000 1.000000000000 H7 H 0.010756030000 0.043777430000 0.113278420000 1.000000000000 H8 H 0.177053960000 0.624519940000 0.512041110000 1.000000000000 H9 H 0.153628760000 -0.135176870000 0.714092460000 1.000000000000 H10 H 0.098879940000 0.631982960000 0.218120450000 1.000000000000 H11 H 0.137999950000 0.628153060000 0.365067180000 1.000000000000 H12 H 0.114574820000 -0.131781560000 0.567054830000 1.000000000000 H13 H 0.075130570000 -0.128681970000 0.418703790000 1.000000000000 #END data_mol7_opt_4-QR-4-4855-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.9427 _cell_length_b 3.8507 _cell_length_c 31.3578 _cell_angle_alpha 90.0 _cell_angle_beta 70.2017 _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 0.749737430000 0.468162090000 0.455543970000 1.000000000000 C2 C 0.977339990000 0.632556450000 0.446434900000 1.000000000000 C3 C 1.024247580000 0.577648320000 0.052698080000 1.000000000000 C4 C 0.664452550000 0.398563710000 0.421245660000 1.000000000000 C5 C 1.112320050000 0.721857860000 0.403322800000 1.000000000000 C6 C 0.880977260000 0.482404500000 0.094934400000 1.000000000000 C7 C 1.249043710000 0.741529240000 0.047294250000 1.000000000000 C8 C 0.717272300000 0.419387350000 0.339666180000 1.000000000000 C9 C 1.164439540000 0.741978280000 0.321772320000 1.000000000000 C10 C 0.822337600000 0.458934770000 0.176976980000 1.000000000000 C11 C 0.769706310000 0.439361550000 0.258321790000 1.000000000000 C12 C 1.217051910000 0.762263810000 0.240430930000 1.000000000000 C13 C 1.270287780000 0.782830280000 0.159118460000 1.000000000000 C14 C 0.799600480000 0.487300060000 0.375232120000 1.000000000000 C15 C 1.030764840000 0.654082420000 0.365977840000 1.000000000000 C16 C 0.957117250000 0.547342370000 0.132893440000 1.000000000000 C17 C 0.851537450000 0.507349800000 0.294429220000 1.000000000000 C18 C 1.082950450000 0.674316200000 0.285161680000 1.000000000000 C19 C 0.903809870000 0.527135800000 0.213589630000 1.000000000000 C20 C 1.135367250000 0.694386460000 0.204299460000 1.000000000000 C21 C 1.187859000000 0.714370470000 0.123647420000 1.000000000000 N1 N 1.328852190000 0.807772330000 0.080318910000 1.000000000000 H1 H 0.645544230000 0.399387470000 0.490138510000 1.000000000000 H2 H 1.041412650000 0.685516660000 0.474297330000 1.000000000000 H3 H 0.972612010000 0.532666050000 0.023169550000 1.000000000000 H4 H 0.491994860000 0.273989410000 0.428132770000 1.000000000000 H5 H 1.284757040000 0.846551890000 0.396410620000 1.000000000000 H6 H 0.709570460000 0.357703900000 0.100515700000 1.000000000000 H7 H 1.363567350000 0.817791070000 0.013482750000 1.000000000000 H8 H 0.544670820000 0.294730150000 0.346588910000 1.000000000000 H9 H 1.337000130000 0.866642830000 0.314884130000 1.000000000000 H10 H 0.649893950000 0.334024750000 0.183746230000 1.000000000000 H11 H 0.597163490000 0.314648780000 0.265218800000 1.000000000000 H12 H 1.389579490000 0.886929860000 0.233502060000 1.000000000000 H13 H 1.443043190000 0.907623780000 0.151317540000 1.000000000000 #END data_mol7_opt_15-QR-15-11629-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 53.8533 _cell_length_b 5.8747 _cell_length_c 9.1262 _cell_angle_alpha 90.0 _cell_angle_beta 100.5667 _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 0.472282380000 1.161629000000 0.380717360000 1.000000000000 C2 C 0.465345090000 1.380143510000 0.316552860000 1.000000000000 C3 C 0.278766320000 1.132893840000 0.893782160000 1.000000000000 C4 C 0.457075150000 1.051904710000 0.461720310000 1.000000000000 C5 C 0.443420840000 1.481788980000 0.335408880000 1.000000000000 C6 C 0.300379440000 1.022554200000 0.879162370000 1.000000000000 C7 C 0.273626970000 1.351757220000 0.825169350000 1.000000000000 C8 C 0.417933020000 1.043695050000 0.566737180000 1.000000000000 C9 C 0.404296340000 1.472805080000 0.440572440000 1.000000000000 C10 C 0.339839560000 1.026129900000 0.775814490000 1.000000000000 C11 C 0.378893300000 1.034956580000 0.671377180000 1.000000000000 C12 C 0.365259790000 1.464339000000 0.545191810000 1.000000000000 C13 C 0.326225840000 1.456417360000 0.649508960000 1.000000000000 C14 C 0.433777420000 1.151536400000 0.484883220000 1.000000000000 C15 C 0.426726400000 1.373372900000 0.419672760000 1.000000000000 C16 C 0.317447490000 1.126578590000 0.796071520000 1.000000000000 C17 C 0.395005990000 1.142874080000 0.588956250000 1.000000000000 C18 C 0.387945950000 1.364949530000 0.523681950000 1.000000000000 C19 C 0.356202750000 1.134256380000 0.692844960000 1.000000000000 C20 C 0.349134240000 1.356553330000 0.627601180000 1.000000000000 C21 C 0.310416970000 1.348290100000 0.731131030000 1.000000000000 N1 N 0.288315650000 1.455597730000 0.748193480000 1.000000000000 H1 H 0.489824720000 1.084076140000 0.364144910000 1.000000000000 H2 H 0.477763940000 1.464242250000 0.252589860000 1.000000000000 H3 H 0.265400690000 1.059479540000 0.955814940000 1.000000000000 H4 H 0.462324420000 0.886318380000 0.510359490000 1.000000000000 H5 H 0.438162960000 1.647409100000 0.286849610000 1.000000000000 H6 H 0.304986900000 0.856723070000 0.929260230000 1.000000000000 H7 H 0.256329910000 1.439993000000 0.836965470000 1.000000000000 H8 H 0.423201080000 0.878000320000 0.615375420000 1.000000000000 H9 H 0.399045690000 1.638500380000 0.391903520000 1.000000000000 H10 H 0.345026220000 0.860303730000 0.824546900000 1.000000000000 H11 H 0.384146570000 0.869252600000 0.720011030000 1.000000000000 H12 H 0.359991050000 1.629989370000 0.496604140000 1.000000000000 H13 H 0.320545790000 1.621725100000 0.602196790000 1.000000000000 #END data_mol7_opt_14-QR-14-7429-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.986 _cell_length_b 7.7817 _cell_length_c 34.8095 _cell_angle_alpha 90.0 _cell_angle_beta 62.4745 _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 0.416690420000 0.839194580000 0.924699570000 1.000000000000 C2 C 0.653324960000 0.920323660000 0.913688380000 1.000000000000 C3 C 0.928416100000 0.828398590000 0.542824590000 1.000000000000 C4 C 0.349806010000 0.798609220000 0.893350210000 1.000000000000 C5 C 0.815443870000 0.958155910000 0.871685340000 1.000000000000 C6 C 0.758377840000 0.787434270000 0.584091220000 1.000000000000 C7 C 1.160063030000 0.909869340000 0.535325250000 1.000000000000 C8 C 0.450623020000 0.795739890000 0.816043820000 1.000000000000 C9 C 0.915530760000 0.954939520000 0.794414750000 1.000000000000 C10 C 0.651388470000 0.789037200000 0.661888090000 1.000000000000 C11 C 0.550907410000 0.792487130000 0.738965840000 1.000000000000 C12 C 1.015996110000 0.951842240000 0.717336750000 1.000000000000 C13 C 1.117077200000 0.948892350000 0.640280190000 1.000000000000 C14 C 0.513771070000 0.835683680000 0.848616330000 1.000000000000 C15 C 0.754108900000 0.917990640000 0.837431250000 1.000000000000 C16 C 0.813860680000 0.826265820000 0.618976080000 1.000000000000 C17 C 0.613239850000 0.832554770000 0.772051410000 1.000000000000 C18 C 0.853838130000 0.914952020000 0.760851180000 1.000000000000 C19 C 0.713067040000 0.829291410000 0.695450930000 1.000000000000 C20 C 0.953826560000 0.911826320000 0.684226930000 1.000000000000 C21 C 1.053768320000 0.908693150000 0.607800520000 1.000000000000 N1 N 1.222123060000 0.948552750000 0.565530620000 1.000000000000 H1 H 0.290787430000 0.810287030000 0.958360610000 1.000000000000 H2 H 0.702365380000 0.951493180000 0.939209960000 1.000000000000 H3 H 0.892975500000 0.800972250000 0.515606070000 1.000000000000 H4 H 0.170513250000 0.737128950000 0.901679490000 1.000000000000 H5 H 0.994731120000 1.019691090000 0.863331990000 1.000000000000 H6 H 0.580903000000 0.725682060000 0.591183980000 1.000000000000 H7 H 1.296013510000 0.942669540000 0.502291110000 1.000000000000 H8 H 0.271163630000 0.734223670000 0.824408080000 1.000000000000 H9 H 1.094928870000 1.016464830000 0.786083240000 1.000000000000 H10 H 0.472175620000 0.727371570000 0.670107960000 1.000000000000 H11 H 0.371521810000 0.730939520000 0.747305740000 1.000000000000 H12 H 1.195384410000 1.013361380000 0.708967180000 1.000000000000 H13 H 1.297201980000 1.010331770000 0.631087100000 1.000000000000 #END data_mol7_opt_14-QR-14-6971-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.5904 _cell_length_b 15.1725 _cell_length_c 26.7962 _cell_angle_alpha 90.0 _cell_angle_beta 14.594600000000002 _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 0.945930690000 0.854343140000 0.398340530000 1.000000000000 C2 C 1.246941540000 0.896186960000 0.222070450000 1.000000000000 C3 C -1.160643440000 0.861228590000 1.065854240000 1.000000000000 C4 C 0.595458820000 0.834608290000 0.549093740000 1.000000000000 C5 C 1.187790060000 0.916897660000 0.202231510000 1.000000000000 C6 C -1.120072400000 0.838940450000 1.094827830000 1.000000000000 C7 C -0.840713510000 0.903133560000 0.883692370000 1.000000000000 C8 C 0.164485030000 0.835653000000 0.686669670000 1.000000000000 C9 C 0.755899980000 0.917763590000 0.340346330000 1.000000000000 C10 C -0.695373000000 0.837233320000 0.961251640000 1.000000000000 C11 C -0.265602990000 0.836493770000 0.824047120000 1.000000000000 C12 C 0.326108290000 0.918683990000 0.477564040000 1.000000000000 C13 C -0.102515840000 0.919678940000 0.614176710000 1.000000000000 C14 C 0.518286370000 0.855020170000 0.535626150000 1.000000000000 C15 C 0.823994410000 0.897471840000 0.356602440000 1.000000000000 C16 C -0.760952650000 0.857664490000 0.943764510000 1.000000000000 C17 C 0.090822280000 0.855907830000 0.672219040000 1.000000000000 C18 C 0.396838270000 0.898406170000 0.493010210000 1.000000000000 C19 C -0.336335370000 0.856727540000 0.808601230000 1.000000000000 C20 C -0.030238150000 0.899297170000 0.629319610000 1.000000000000 C21 C -0.455868370000 0.900177790000 0.765090980000 1.000000000000 N1 N -0.506909980000 0.921933660000 0.740539120000 1.000000000000 H1 H 0.999884930000 0.838467150000 0.410698690000 1.000000000000 H2 H 1.523442250000 0.911296510000 0.104109030000 1.000000000000 H3 H -1.428045230000 0.848087750000 1.176803050000 1.000000000000 H4 H 0.367284420000 0.802899190000 0.682689650000 1.000000000000 H5 H 1.415771150000 0.948635730000 0.068710710000 1.000000000000 H6 H -1.354810320000 0.807132030000 1.230444490000 1.000000000000 H7 H -0.873460250000 0.920979560000 0.860644820000 1.000000000000 H8 H -0.063691540000 0.803924390000 0.820309930000 1.000000000000 H9 H 0.984229210000 0.949495820000 0.206664050000 1.000000000000 H10 H -0.924262130000 0.805432740000 1.095098140000 1.000000000000 H11 H -0.493847630000 0.804749830000 0.957693890000 1.000000000000 H12 H 0.554128580000 0.950414320000 0.344001840000 1.000000000000 H13 H 0.120364330000 0.951395370000 0.482377210000 1.000000000000 #END data_mol7_opt_19-QR-19-1310-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.8984 _cell_length_b 30.5024 _cell_length_c 7.9997 _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 0.346235720000 0.178092080000 0.837136190000 1.000000000000 C2 C 0.140569820000 0.166296900000 0.920902360000 1.000000000000 C3 C 0.904514900000 -0.206468700000 0.820538140000 1.000000000000 C4 C 0.500914400000 0.146869310000 0.794690700000 1.000000000000 C5 C 0.096204580000 0.123661620000 0.959429260000 1.000000000000 C6 C 0.958864590000 -0.164546450000 0.778751040000 1.000000000000 C7 C 0.694010250000 -0.214726060000 0.904686200000 1.000000000000 C8 C 0.616720120000 0.069028420000 0.790602430000 1.000000000000 C9 C 0.212635840000 0.045858840000 0.954988560000 1.000000000000 C10 C 0.847883940000 -0.086193260000 0.781490040000 1.000000000000 C11 C 0.732406010000 -0.008582060000 0.786139840000 1.000000000000 C12 C 0.328144500000 -0.031752150000 0.950681270000 1.000000000000 C13 C 0.442974080000 -0.109343690000 0.946532320000 1.000000000000 C14 C 0.462353190000 0.101489740000 0.832395830000 1.000000000000 C15 C 0.253469430000 0.089508290000 0.917383620000 1.000000000000 C16 C 0.805701360000 -0.129741440000 0.819395810000 1.000000000000 C17 C 0.577423320000 0.024396510000 0.828058930000 1.000000000000 C18 C 0.368321800000 0.012399030000 0.913139740000 1.000000000000 C19 C 0.692224960000 -0.052733810000 0.823597820000 1.000000000000 C20 C 0.483032510000 -0.064755550000 0.908815040000 1.000000000000 C21 C 0.597231870000 -0.141711680000 0.904491240000 1.000000000000 N1 N 0.547376650000 -0.184634540000 0.945119140000 1.000000000000 H1 H 0.377770990000 0.212246950000 0.807724520000 1.000000000000 H2 H 0.020057690000 0.191732780000 0.953514650000 1.000000000000 H3 H 1.016173230000 -0.233649930000 0.791796540000 1.000000000000 H4 H 0.656780990000 0.155792580000 0.731212040000 1.000000000000 H5 H -0.059586260000 0.114714290000 1.022960090000 1.000000000000 H6 H 1.116366170000 -0.156869250000 0.714991880000 1.000000000000 H7 H 0.650671690000 -0.248284400000 0.938141030000 1.000000000000 H8 H 0.772655550000 0.077987310000 0.727086640000 1.000000000000 H9 H 0.056670460000 0.036933030000 1.018513330000 1.000000000000 H10 H 1.003970770000 -0.077380120000 0.717827870000 1.000000000000 H11 H 0.888334100000 0.000352100000 0.722594080000 1.000000000000 H12 H 0.172296260000 -0.040716090000 1.014198040000 1.000000000000 H13 H 0.288699820000 -0.119135690000 1.009950040000 1.000000000000 #END data_mol7_opt_19-QR-19-9509-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.4331 _cell_length_b 7.8467 _cell_length_c 5.8393 _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 0.199868300000 0.071558350000 0.575630110000 1.000000000000 C2 C 0.192451750000 0.153282730000 0.791431240000 1.000000000000 C3 C -0.194821550000 0.071703730000 0.225651650000 1.000000000000 C4 C 0.165512670000 0.031301660000 0.436318940000 1.000000000000 C5 C 0.150924380000 0.192173920000 0.860866270000 1.000000000000 C6 C -0.154219530000 0.029437960000 0.146639690000 1.000000000000 C7 C -0.198624660000 0.153115640000 0.444746770000 1.000000000000 C8 C 0.085551570000 0.030107480000 0.362994370000 1.000000000000 C9 C 0.070991260000 0.190787100000 0.786777680000 1.000000000000 C10 C -0.073874170000 0.028154300000 0.215578380000 1.000000000000 C11 C 0.005832460000 0.029013790000 0.289327150000 1.000000000000 C12 C -0.008727530000 0.189706610000 0.713387970000 1.000000000000 C13 C -0.088409730000 0.188917350000 0.640579990000 1.000000000000 C14 C 0.121130900000 0.069535060000 0.501389420000 1.000000000000 C15 C 0.113599580000 0.152592210000 0.720468920000 1.000000000000 C16 C -0.116348010000 0.066883650000 0.283027060000 1.000000000000 C17 C 0.041934720000 0.068300200000 0.428225840000 1.000000000000 C18 C 0.034391920000 0.151444260000 0.647538610000 1.000000000000 C19 C -0.037284660000 0.067328280000 0.355086690000 1.000000000000 C20 C -0.044852670000 0.150465520000 0.574604570000 1.000000000000 C21 C -0.123885840000 0.149623100000 0.501976600000 1.000000000000 N1 N -0.165580020000 0.190753010000 0.577023110000 1.000000000000 H1 H 0.233222020000 0.041909440000 0.524009320000 1.000000000000 H2 H 0.220320360000 0.183994270000 0.899456770000 1.000000000000 H3 H -0.224229840000 0.045383810000 0.127218220000 1.000000000000 H4 H 0.171117710000 -0.030623770000 0.272776450000 1.000000000000 H5 H 0.145291530000 0.254043770000 1.024420990000 1.000000000000 H6 H -0.149880030000 -0.032250100000 -0.018182330000 1.000000000000 H7 H -0.231131970000 0.186847080000 0.507899540000 1.000000000000 H8 H 0.091190400000 -0.031866280000 0.199369360000 1.000000000000 H9 H 0.065385510000 0.252745720000 0.950430250000 1.000000000000 H10 H -0.068378280000 -0.033700970000 0.051702420000 1.000000000000 H11 H 0.011448320000 -0.032917330000 0.125673740000 1.000000000000 H12 H -0.014374260000 0.251632510000 0.876961780000 1.000000000000 H13 H -0.094916730000 0.250661390000 0.803107360000 1.000000000000 #END data_mol7_opt_14-QR-14-580-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.7391 _cell_length_b 5.9006 _cell_length_c 15.4803 _cell_angle_alpha 90.0 _cell_angle_beta 105.0358 _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 0.113287700000 0.399776190000 0.490320840000 1.000000000000 C2 C 0.118877820000 0.617548790000 0.451367790000 1.000000000000 C3 C 0.907454190000 0.418675600000 0.806359100000 1.000000000000 C4 C 0.186996190000 0.294716880000 0.539725170000 1.000000000000 C5 C 0.197984620000 0.723242170000 0.463118980000 1.000000000000 C6 C 0.830584020000 0.304299150000 0.797070810000 1.000000000000 C7 C 0.905785630000 0.635998590000 0.764394310000 1.000000000000 C8 C 0.348005110000 0.295824740000 0.604143770000 1.000000000000 C9 C 0.358965890000 0.723680460000 0.527702740000 1.000000000000 C10 C 0.669034330000 0.297767320000 0.733083040000 1.000000000000 C11 C 0.508536500000 0.296699590000 0.668570000000 1.000000000000 C12 C 0.519489050000 0.724732430000 0.592046930000 1.000000000000 C13 C 0.679911440000 0.726414310000 0.656276950000 1.000000000000 C14 C 0.271922650000 0.398770180000 0.554136440000 1.000000000000 C15 C 0.277597720000 0.619948920000 0.514619300000 1.000000000000 C16 C 0.750081750000 0.402659160000 0.745899160000 1.000000000000 C17 C 0.431407330000 0.399494200000 0.618090570000 1.000000000000 C18 C 0.437095350000 0.620908790000 0.578532710000 1.000000000000 C19 C 0.590925450000 0.400524250000 0.682125910000 1.000000000000 C20 C 0.596658790000 0.622066670000 0.642516000000 1.000000000000 C21 C 0.755787590000 0.623428680000 0.706333080000 1.000000000000 N1 N 0.834982710000 0.734890320000 0.717090750000 1.000000000000 H1 H 0.049574180000 0.319008120000 0.480063720000 1.000000000000 H2 H 0.059301180000 0.697780860000 0.412264450000 1.000000000000 H3 H 0.969652210000 0.349615990000 0.844589380000 1.000000000000 H4 H 0.182790260000 0.129698150000 0.569255960000 1.000000000000 H5 H 0.202248160000 0.888225090000 0.433582880000 1.000000000000 H6 H 0.828917580000 0.139499250000 0.827732510000 1.000000000000 H7 H 0.967338050000 0.727394980000 0.771832390000 1.000000000000 H8 H 0.343736240000 0.130687040000 0.633668190000 1.000000000000 H9 H 0.363168950000 0.888799530000 0.498147990000 1.000000000000 H10 H 0.665050710000 0.132688770000 0.762794730000 1.000000000000 H11 H 0.504312070000 0.131603390000 0.698127690000 1.000000000000 H12 H 0.523777170000 0.889793830000 0.562528570000 1.000000000000 H13 H 0.685946010000 0.891157060000 0.627482000000 1.000000000000 #END data_mol7_opt_15-QR-15-11345-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 52.9089 _cell_length_b 6.1396 _cell_length_c 8.9083 _cell_angle_alpha 90.0 _cell_angle_beta 76.7865 _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 0.226715860000 0.283734480000 0.843722850000 1.000000000000 C2 C 0.219061200000 0.069093610000 0.898735850000 1.000000000000 C3 C 0.029935290000 0.431589670000 0.358706370000 1.000000000000 C4 C 0.211546720000 0.403049210000 0.769889250000 1.000000000000 C5 C 0.196480740000 -0.019223030000 0.878200170000 1.000000000000 C6 C 0.052223480000 0.528828270000 0.375447160000 1.000000000000 C7 C 0.024109670000 0.215538320000 0.417894850000 1.000000000000 C8 C 0.171751790000 0.435401290000 0.670648370000 1.000000000000 C9 C 0.156705580000 0.013881040000 0.778848370000 1.000000000000 C10 C 0.092356670000 0.501020320000 0.473171320000 1.000000000000 C11 C 0.132061610000 0.468179950000 0.571802200000 1.000000000000 C12 C 0.117018140000 0.046396540000 0.680007610000 1.000000000000 C13 C 0.077331610000 0.078353240000 0.581445710000 1.000000000000 C14 C 0.187574510000 0.317593130000 0.745329850000 1.000000000000 C15 C 0.179794820000 0.099682310000 0.801253040000 1.000000000000 C16 C 0.069302840000 0.414156340000 0.451360960000 1.000000000000 C17 C 0.148157500000 0.350150900000 0.647006260000 1.000000000000 C18 C 0.140367990000 0.132006590000 0.702983410000 1.000000000000 C19 C 0.108707310000 0.382651120000 0.548875360000 1.000000000000 C20 C 0.100908820000 0.164302030000 0.604810690000 1.000000000000 C21 C 0.061545100000 0.196393930000 0.507010450000 1.000000000000 N1 N 0.038768690000 0.102497800000 0.488033820000 1.000000000000 H1 H 0.244772750000 0.350607270000 0.861466110000 1.000000000000 H2 H 0.231464320000 -0.022812030000 0.957096020000 1.000000000000 H3 H 0.016538780000 0.513326170000 0.301921820000 1.000000000000 H4 H 0.217339460000 0.565704460000 0.728186070000 1.000000000000 H5 H 0.190679330000 -0.181897690000 0.919821380000 1.000000000000 H6 H 0.057363140000 0.692084870000 0.332392480000 1.000000000000 H7 H 0.006272730000 0.137796520000 0.404402780000 1.000000000000 H8 H 0.177563960000 0.598154460000 0.628948380000 1.000000000000 H9 H 0.150911160000 -0.148881510000 0.820576270000 1.000000000000 H10 H 0.098085930000 0.663933670000 0.431398510000 1.000000000000 H11 H 0.137858640000 0.630945500000 0.530110190000 1.000000000000 H12 H 0.111205480000 -0.116307630000 0.721658410000 1.000000000000 H13 H 0.071101680000 -0.083744340000 0.621891740000 1.000000000000 #END data_mol7_opt_2-QR-2-2337-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.0316 _cell_length_b 14.8515 _cell_length_c 10.6501 _cell_angle_alpha 130.3253 _cell_angle_beta 75.4485 _cell_angle_gamma 56.73910000000001 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 0.651495140000 0.089831270000 0.595734590000 1.000000000000 C2 C 0.422547900000 0.472119370000 1.102071380000 1.000000000000 C3 C 0.554071640000 -0.499668640000 -0.687114880000 1.000000000000 C4 C 0.754468130000 -0.154629270000 0.223821270000 1.000000000000 C5 C 0.303958950000 0.597665590000 1.220162770000 1.000000000000 C6 C 0.681542240000 -0.642440430000 -0.829457910000 1.000000000000 C7 C 0.326290700000 -0.112600970000 -0.169601810000 1.000000000000 C8 C 0.737559190000 -0.279093820000 -0.042609480000 1.000000000000 C9 C 0.287759090000 0.472066830000 0.952162540000 1.000000000000 C10 C 0.704161460000 -0.527433840000 -0.574737480000 1.000000000000 C11 C 0.720954160000 -0.403493770000 -0.308888320000 1.000000000000 C12 C 0.270965370000 0.347957720000 0.686344330000 1.000000000000 C13 C 0.253524620000 0.225076460000 0.422158490000 1.000000000000 C14 C 0.637031280000 -0.036555850000 0.328295630000 1.000000000000 C15 C 0.404507190000 0.351744260000 0.842528060000 1.000000000000 C16 C 0.586234490000 -0.404745240000 -0.461868610000 1.000000000000 C17 C 0.620680170000 -0.160455280000 0.063457640000 1.000000000000 C18 C 0.387907340000 0.228252570000 0.578227700000 1.000000000000 C19 C 0.604015220000 -0.283753900000 -0.200787930000 1.000000000000 C20 C 0.371100070000 0.105114640000 0.314237050000 1.000000000000 C21 C 0.354125110000 -0.017288290000 0.051427630000 1.000000000000 N1 N 0.229482920000 0.118472140000 0.182992650000 1.000000000000 H1 H 0.742439370000 -0.003524720000 0.510923990000 1.000000000000 H2 H 0.344226020000 0.661354200000 1.391620970000 1.000000000000 H3 H 0.620434980000 -0.670998670000 -0.954703290000 1.000000000000 H4 H 0.927951720000 -0.444333150000 -0.159910240000 1.000000000000 H5 H 0.130504370000 0.887237220000 1.603734630000 1.000000000000 H6 H 0.854560600000 -0.933648030000 -1.217007830000 1.000000000000 H7 H 0.224415700000 0.001362970000 -0.056048250000 1.000000000000 H8 H 0.911173420000 -0.568961940000 -0.426515340000 1.000000000000 H9 H 0.114170220000 0.761948610000 1.336138800000 1.000000000000 H10 H 0.877692700000 -0.817365040000 -0.959031000000 1.000000000000 H11 H 0.894522460000 -0.693307610000 -0.692784360000 1.000000000000 H12 H 0.097427960000 0.637664540000 1.070047150000 1.000000000000 H13 H 0.080147450000 0.512820880000 0.802211420000 1.000000000000 #END data_mol7_opt_14-QR-14-1016-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.8392 _cell_length_b 14.9895 _cell_length_c 6.827 _cell_angle_alpha 90.0 _cell_angle_beta 80.8573 _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 0.485125370000 0.360221850000 0.316747070000 1.000000000000 C2 C 0.436347250000 0.400259580000 0.495946490000 1.000000000000 C3 C -0.285574740000 0.355653870000 -0.332740460000 1.000000000000 C4 C 0.434830210000 0.340044170000 0.166517330000 1.000000000000 C5 C 0.338872390000 0.418860610000 0.519062960000 1.000000000000 C6 C -0.188554450000 0.335380040000 -0.364921470000 1.000000000000 C7 C -0.327306710000 0.395569570000 -0.147528580000 1.000000000000 C8 C 0.279069850000 0.338507200000 0.032841110000 1.000000000000 C9 C 0.183287140000 0.417232530000 0.384756950000 1.000000000000 C10 C -0.031305880000 0.335681090000 -0.234705040000 1.000000000000 C11 C 0.123864260000 0.337032260000 -0.100906680000 1.000000000000 C12 C 0.028040510000 0.415761220000 0.251245450000 1.000000000000 C13 C -0.127220490000 0.414436180000 0.118269800000 1.000000000000 C14 C 0.332064240000 0.358289180000 0.183359090000 1.000000000000 C15 C 0.282539590000 0.398982850000 0.365281860000 1.000000000000 C16 C -0.130455090000 0.354199900000 -0.214125000000 1.000000000000 C17 C 0.177875470000 0.356746050000 0.050501160000 1.000000000000 C18 C 0.128290930000 0.397482180000 0.232614530000 1.000000000000 C19 C 0.023631510000 0.355339690000 -0.082348270000 1.000000000000 C20 C -0.026036240000 0.396069250000 0.099916490000 1.000000000000 C21 C -0.179969980000 0.394728740000 -0.032328560000 1.000000000000 N1 N -0.278660280000 0.414430920000 -0.004525460000 1.000000000000 H1 H 0.562774230000 0.346063430000 0.301752490000 1.000000000000 H2 H 0.477915240000 0.415669240000 0.613519070000 1.000000000000 H3 H -0.331843470000 0.342394030000 -0.443403780000 1.000000000000 H4 H 0.471763720000 0.309706120000 0.030699480000 1.000000000000 H5 H 0.301879700000 0.449168830000 0.654864580000 1.000000000000 H6 H -0.154071410000 0.305153150000 -0.502947820000 1.000000000000 H7 H -0.404967040000 0.411746250000 -0.121857540000 1.000000000000 H8 H 0.316086760000 0.308145590000 -0.103018160000 1.000000000000 H9 H 0.146335270000 0.447586630000 0.520668700000 1.000000000000 H10 H 0.005449120000 0.305381250000 -0.370901160000 1.000000000000 H11 H 0.160837040000 0.306692770000 -0.236809210000 1.000000000000 H12 H -0.008984660000 0.446098210000 0.387052670000 1.000000000000 H13 H -0.165880780000 0.444671280000 0.252414770000 1.000000000000 #END data_mol7_opt_2-QR-2-2334-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.0818 _cell_length_b 13.4372 _cell_length_c 11.0693 _cell_angle_alpha 79.6041 _cell_angle_beta 51.8073 _cell_angle_gamma 74.5506 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 0.262008050000 0.405893890000 0.070364180000 1.000000000000 C2 C 0.451301460000 0.364872880000 0.111243640000 1.000000000000 C3 C 1.094113640000 -0.382453570000 -0.615774670000 1.000000000000 C4 C 0.249603390000 0.350186030000 -0.015889090000 1.000000000000 C5 C 0.621936250000 0.269459390000 0.064611380000 1.000000000000 C6 C 0.918688300000 -0.287806290000 -0.572990120000 1.000000000000 C7 C 1.276070810000 -0.416157870000 -0.568858510000 1.000000000000 C8 C 0.416495570000 0.190864860000 -0.155739680000 1.000000000000 C9 C 0.788093650000 0.110256040000 -0.075305940000 1.000000000000 C10 C 0.747750320000 -0.126924160000 -0.434188510000 1.000000000000 C11 C 0.582254740000 0.031995240000 -0.295067680000 1.000000000000 C12 C 0.954123130000 -0.048617310000 -0.214635070000 1.000000000000 C13 C 1.120449470000 -0.207510830000 -0.353698520000 1.000000000000 C14 C 0.424814940000 0.249282510000 -0.067915250000 1.000000000000 C15 C 0.616934270000 0.207605000000 -0.026347820000 1.000000000000 C16 C 0.919325240000 -0.224175690000 -0.482542490000 1.000000000000 C17 C 0.589598530000 0.091502360000 -0.206445180000 1.000000000000 C18 C 0.781933700000 0.049774070000 -0.164840780000 1.000000000000 C19 C 0.754314690000 -0.066408080000 -0.344813580000 1.000000000000 C20 C 0.946936220000 -0.108184670000 -0.303268080000 1.000000000000 C21 C 1.111528530000 -0.265764710000 -0.441227220000 1.000000000000 N1 N 1.286937480000 -0.362229110000 -0.486662140000 1.000000000000 H1 H 0.128158630000 0.482018530000 0.108869970000 1.000000000000 H2 H 0.457543920000 0.410685220000 0.179918270000 1.000000000000 H3 H 1.099449910000 -0.432748840000 -0.684193950000 1.000000000000 H4 H 0.106190820000 0.381239640000 -0.046890120000 1.000000000000 H5 H 0.765478800000 0.238367930000 0.095519390000 1.000000000000 H6 H 0.777639710000 -0.259355990000 -0.606000850000 1.000000000000 H7 H 1.416480910000 -0.491901070000 -0.603192250000 1.000000000000 H8 H 0.272928240000 0.222001450000 -0.186714570000 1.000000000000 H9 H 0.931598780000 0.079190360000 -0.044285180000 1.000000000000 H10 H 0.604286420000 -0.096110800000 -0.465314750000 1.000000000000 H11 H 0.438701480000 0.063072350000 -0.326049120000 1.000000000000 H12 H 1.097692100000 -0.079754390000 -0.183709120000 1.000000000000 H13 H 1.265658520000 -0.240307890000 -0.324397060000 1.000000000000 #END data_mol7_opt_61-QR-61-12307-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 52.8524 _cell_length_b 7.552 _cell_length_c 7.0415 _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 0.273712700000 0.534452870000 0.405668820000 1.000000000000 C2 C 0.287441590000 0.455028660000 0.252461530000 1.000000000000 C3 C 0.466330440000 0.540701680000 1.356367700000 1.000000000000 C4 C 0.285513700000 0.573755710000 0.572352790000 1.000000000000 C5 C 0.312527510000 0.417566780000 0.270872790000 1.000000000000 C6 C 0.441288090000 0.581208410000 1.347035950000 1.000000000000 C7 C 0.478278140000 0.460964870000 1.194638300000 1.000000000000 C8 C 0.324405290000 0.575671460000 0.767063140000 1.000000000000 C9 C 0.351375760000 0.419827300000 0.466051710000 1.000000000000 C10 C 0.401947100000 0.580496870000 1.155576000000 1.000000000000 C11 C 0.363172850000 0.577980700000 0.961396720000 1.000000000000 C12 C 0.390150120000 0.421979880000 0.660235880000 1.000000000000 C13 C 0.428937270000 0.423993350000 0.853844240000 1.000000000000 C14 C 0.311910210000 0.537004560000 0.599039060000 1.000000000000 C15 C 0.325854530000 0.456431850000 0.443441960000 1.000000000000 C16 C 0.427459200000 0.543628480000 1.176960440000 1.000000000000 C17 C 0.350414510000 0.539190290000 0.792195800000 1.000000000000 C18 C 0.364375320000 0.458529040000 0.636440890000 1.000000000000 C19 C 0.388947790000 0.541520080000 0.985194190000 1.000000000000 C20 C 0.402925510000 0.460719220000 0.829390930000 1.000000000000 C21 C 0.441383790000 0.462923850000 1.021672810000 1.000000000000 N1 N 0.466820680000 0.423483770000 1.035966240000 1.000000000000 H1 H 0.253756910000 0.563098770000 0.387644540000 1.000000000000 H2 H 0.277635230000 0.424855000000 0.121165230000 1.000000000000 H3 H 0.477409450000 0.567216690000 1.482677760000 1.000000000000 H4 H 0.275117820000 0.633944030000 0.688483510000 1.000000000000 H5 H 0.322934240000 0.357320870000 0.154831080000 1.000000000000 H6 H 0.431521360000 0.641664180000 1.466121280000 1.000000000000 H7 H 0.498318650000 0.428527520000 1.202241800000 1.000000000000 H8 H 0.313987370000 0.635894930000 0.883204090000 1.000000000000 H9 H 0.361776540000 0.359594530000 0.349842980000 1.000000000000 H10 H 0.391603690000 0.640873430000 1.272037200000 1.000000000000 H11 H 0.352768650000 0.638236980000 1.077565950000 1.000000000000 H12 H 0.400567890000 0.361751820000 0.544171020000 1.000000000000 H13 H 0.439757030000 0.363829820000 0.740126510000 1.000000000000 #END data_mol7_opt_14-QR-14-578-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.6434 _cell_length_b 5.9266 _cell_length_c 32.3702 _cell_angle_alpha 90.0 _cell_angle_beta 66.7485 _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 0.492066780000 0.806789060000 0.197624890000 1.000000000000 C2 C 0.396532010000 0.593386100000 0.207141940000 1.000000000000 C3 C 1.085230710000 0.386205280000 -0.202905760000 1.000000000000 C4 C 0.596197600000 0.870771070000 0.154414930000 1.000000000000 C5 C 0.408148100000 0.450944260000 0.173141440000 1.000000000000 C6 C 1.079370550000 0.535755980000 -0.170517550000 1.000000000000 C7 C 0.984583000000 0.176576560000 -0.189719630000 1.000000000000 C8 C 0.717879460000 0.787808520000 0.073080350000 1.000000000000 C9 C 0.530064420000 0.368738540000 0.091776130000 1.000000000000 C10 C 0.960154980000 0.623510510000 -0.089165460000 1.000000000000 C11 C 0.839144940000 0.705612700000 -0.008047180000 1.000000000000 C12 C 0.651289350000 0.286288660000 0.010668960000 1.000000000000 C13 C 0.772102150000 0.203368400000 -0.070357760000 1.000000000000 C14 C 0.612967350000 0.726981620000 0.117377470000 1.000000000000 C15 C 0.515888600000 0.510330960000 0.127038330000 1.000000000000 C16 C 0.973471950000 0.481115030000 -0.124210780000 1.000000000000 C17 C 0.733590920000 0.645309210000 0.036781530000 1.000000000000 C18 C 0.636415310000 0.428421430000 0.046449380000 1.000000000000 C19 C 0.853969540000 0.563565630000 -0.043831110000 1.000000000000 C20 C 0.756817470000 0.346442570000 -0.034172650000 1.000000000000 C21 C 0.876747690000 0.264577590000 -0.114569770000 1.000000000000 N1 N 0.885723530000 0.116633310000 -0.148296460000 1.000000000000 H1 H 0.480680990000 0.917360570000 0.225251970000 1.000000000000 H2 H 0.314571530000 0.546090310000 0.241809710000 1.000000000000 H3 H 1.163866680000 0.421727500000 -0.238291190000 1.000000000000 H4 H 0.668610690000 1.032466810000 0.147187900000 1.000000000000 H5 H 0.335831580000 0.289186120000 0.180342110000 1.000000000000 H6 H 1.153452190000 0.696242770000 -0.179036860000 1.000000000000 H7 H 0.989398050000 0.056941410000 -0.215659820000 1.000000000000 H8 H 0.790303040000 0.949644330000 0.065878900000 1.000000000000 H9 H 0.457607140000 0.206939880000 0.099010810000 1.000000000000 H10 H 1.032681000000 0.785305580000 -0.096519230000 1.000000000000 H11 H 0.911559120000 0.867430600000 -0.015271920000 1.000000000000 H12 H 0.578932000000 0.124485850000 0.017858560000 1.000000000000 H13 H 0.701255390000 0.040912520000 -0.064063950000 1.000000000000 #END data_mol7_opt_19-QR-19-5551-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.8087 _cell_length_b 5.8534 _cell_length_c 31.8559 _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 0.793093310000 0.447633130000 0.155061650000 1.000000000000 C2 C 0.875442460000 0.233118150000 0.147376500000 1.000000000000 C3 C 0.789587030000 0.825745230000 -0.221053960000 1.000000000000 C4 C 0.752609820000 0.589306720000 0.122634680000 1.000000000000 C5 C 0.914557600000 0.167188000000 0.107514450000 1.000000000000 C6 C 0.747312800000 0.901454420000 -0.182043820000 1.000000000000 C7 C 0.872208310000 0.608042840000 -0.225283730000 1.000000000000 C8 C 0.751202400000 0.668675470000 0.046455180000 1.000000000000 C9 C 0.912799680000 0.247213290000 0.031360350000 1.000000000000 C10 C 0.747416740000 0.827211130000 -0.105458660000 1.000000000000 C11 C 0.749407230000 0.748044900000 -0.029503050000 1.000000000000 C12 C 0.911160500000 0.326399860000 -0.044595190000 1.000000000000 C13 C 0.909671570000 0.404909530000 -0.120520550000 1.000000000000 C14 C 0.791011100000 0.527922520000 0.080057130000 1.000000000000 C15 C 0.874557570000 0.310053140000 0.072249990000 1.000000000000 C16 C 0.785942580000 0.763056690000 -0.146228670000 1.000000000000 C17 C 0.789328870000 0.606915760000 0.004602640000 1.000000000000 C18 C 0.872966990000 0.388817440000 -0.003216000000 1.000000000000 C19 C 0.787515130000 0.685625860000 -0.070882820000 1.000000000000 C20 C 0.871291640000 0.467420630000 -0.078722910000 1.000000000000 C21 C 0.869606370000 0.545604920000 -0.154031970000 1.000000000000 N1 N 0.910781140000 0.473965700000 -0.194073330000 1.000000000000 H1 H 0.763176190000 0.496386110000 0.187064050000 1.000000000000 H2 H 0.906504030000 0.123279220000 0.173698490000 1.000000000000 H3 H 0.762353880000 0.925753960000 -0.248886560000 1.000000000000 H4 H 0.690205330000 0.751872030000 0.128443840000 1.000000000000 H5 H 0.977017070000 0.004685660000 0.101681140000 1.000000000000 H6 H 0.684661730000 1.065077380000 -0.177450680000 1.000000000000 H7 H 0.906056120000 0.547606600000 -0.256513790000 1.000000000000 H8 H 0.688760710000 0.831327880000 0.052297100000 1.000000000000 H9 H 0.975249710000 0.084546230000 0.025550460000 1.000000000000 H10 H 0.684829220000 0.989950810000 -0.099758430000 1.000000000000 H11 H 0.686934980000 0.910679150000 -0.023684600000 1.000000000000 H12 H 0.973604750000 0.163832500000 -0.050443410000 1.000000000000 H13 H 0.972049850000 0.243531330000 -0.127185000000 1.000000000000 #END data_mol7_opt_19-QR-19-3601-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 59.1139 _cell_length_b 5.9264 _cell_length_c 3.8627 _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 0.727784390000 0.330244570000 0.703978980000 1.000000000000 C2 C 0.723309110000 0.118625130000 0.538776930000 1.000000000000 C3 C 0.526604130000 0.771624460000 0.594028730000 1.000000000000 C4 C 0.710619750000 0.476582000000 0.773930800000 1.000000000000 C5 C 0.701814230000 0.060162130000 0.449046690000 1.000000000000 C6 C 0.547658710000 0.839943030000 0.689733350000 1.000000000000 C7 C 0.523979180000 0.556228960000 0.429347560000 1.000000000000 C8 C 0.669878280000 0.568739910000 0.753025290000 1.000000000000 C9 C 0.661087010000 0.152968900000 0.428846260000 1.000000000000 C10 C 0.588629720000 0.752790910000 0.713310000000 1.000000000000 C11 C 0.629254090000 0.660864420000 0.732968340000 1.000000000000 C12 C 0.620464390000 0.244910030000 0.408477910000 1.000000000000 C13 C 0.579856420000 0.336175220000 0.387825780000 1.000000000000 C14 C 0.687675300000 0.423108870000 0.684768710000 1.000000000000 C15 C 0.683128630000 0.208182040000 0.517165440000 1.000000000000 C16 C 0.566649390000 0.696254160000 0.624473930000 1.000000000000 C17 C 0.647321510000 0.514769080000 0.664638310000 1.000000000000 C18 C 0.642768300000 0.299616950000 0.496850140000 1.000000000000 C19 C 0.606949470000 0.606157490000 0.644768930000 1.000000000000 C20 C 0.602385010000 0.390901550000 0.476696590000 1.000000000000 C21 C 0.562106740000 0.481737030000 0.456628150000 1.000000000000 N1 N 0.540505730000 0.417639480000 0.362775340000 1.000000000000 H1 H 0.745033940000 0.373033820000 0.773082460000 1.000000000000 H2 H 0.737251190000 0.004961420000 0.485549070000 1.000000000000 H3 H 0.511833720000 0.875799590000 0.639233730000 1.000000000000 H4 H 0.714003260000 0.636955650000 0.899117100000 1.000000000000 H5 H 0.698418190000 -0.100145840000 0.323741220000 1.000000000000 H6 H 0.550390130000 1.001584650000 0.815042010000 1.000000000000 H7 H 0.507124280000 0.501707080000 0.352717890000 1.000000000000 H8 H 0.673279540000 0.729194180000 0.878295000000 1.000000000000 H9 H 0.657702980000 -0.007505750000 0.303569370000 1.000000000000 H10 H 0.591954340000 0.913359230000 0.838831130000 1.000000000000 H11 H 0.632642520000 0.821305490000 0.858293170000 1.000000000000 H12 H 0.617060030000 0.084540800000 0.283199810000 1.000000000000 H13 H 0.576016450000 0.177128610000 0.262421060000 1.000000000000 #END data_mol7_opt_14-QR-14-2416-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4414 _cell_length_b 5.9405 _cell_length_c 28.0803 _cell_angle_alpha 90.0 _cell_angle_beta 30.5842 _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 0.597173460000 0.417252460000 0.518227330000 1.000000000000 C2 C 0.531289180000 0.634727350000 0.541532190000 1.000000000000 C3 C -0.065356020000 0.430240420000 1.238588450000 1.000000000000 C4 C 0.565883220000 0.312048130000 0.576070390000 1.000000000000 C5 C 0.436192850000 0.739888480000 0.621942020000 1.000000000000 C6 C 0.030422210000 0.316552150000 1.159436700000 1.000000000000 C7 C -0.124908900000 0.647675760000 1.255201100000 1.000000000000 C8 C 0.432520490000 0.312305580000 0.721805500000 1.000000000000 C9 C 0.302985410000 0.739376830000 0.767620020000 1.000000000000 C10 C 0.166184340000 0.311646610000 1.012574940000 1.000000000000 C11 C 0.299442820000 0.312018260000 0.867164240000 1.000000000000 C12 C 0.169915730000 0.739358130000 0.912964280000 1.000000000000 C13 C 0.036700830000 0.739876970000 1.058292150000 1.000000000000 C14 C 0.466423570000 0.415512480000 0.661613730000 1.000000000000 C15 C 0.399458770000 0.636295280000 0.685303180000 1.000000000000 C16 C 0.069558290000 0.415724720000 1.094738030000 1.000000000000 C17 C 0.334344090000 0.415243140000 0.805974060000 1.000000000000 C18 C 0.267303700000 0.636264070000 0.829694370000 1.000000000000 C19 C 0.202009080000 0.415024580000 0.950451110000 1.000000000000 C20 C 0.134947250000 0.636266310000 0.974200840000 1.000000000000 C21 C 0.002839680000 0.636379730000 1.118353920000 1.000000000000 N1 N -0.094022590000 0.747175450000 1.199357120000 1.000000000000 H1 H 0.672502900000 0.336842950000 0.453845020000 1.000000000000 H2 H 0.557962820000 0.715198580000 0.494358900000 1.000000000000 H3 H -0.097551360000 0.360532550000 1.289160250000 1.000000000000 H4 H 0.615780690000 0.147251240000 0.558438990000 1.000000000000 H5 H 0.386297590000 0.904720650000 0.639605510000 1.000000000000 H6 H 0.077986980000 0.151650410000 1.144194770000 1.000000000000 H7 H -0.201509070000 0.738592320000 1.318547710000 1.000000000000 H8 H 0.482507520000 0.147397530000 0.704105440000 1.000000000000 H9 H 0.253066420000 0.904281720000 0.785255360000 1.000000000000 H10 H 0.215824260000 0.146625960000 0.995178510000 1.000000000000 H11 H 0.349355180000 0.147104210000 0.849519120000 1.000000000000 H12 H 0.119952440000 0.904222500000 0.930667540000 1.000000000000 H13 H -0.014573260000 0.904490690000 1.077530140000 1.000000000000 #END data_mol7_opt_29-QR-29-757-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.1964 _cell_length_b 7.5233 _cell_length_c 26.135 _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 0.419350160000 0.718517170000 0.315735100000 1.000000000000 C2 C 0.565976370000 0.798085780000 0.344833580000 1.000000000000 C3 C -0.554712210000 0.708439140000 0.697045440000 1.000000000000 C4 C 0.253828070000 0.678320340000 0.338188440000 1.000000000000 C5 C 0.542293710000 0.834955670000 0.395432310000 1.000000000000 C6 C -0.539811550000 0.668241350000 0.646475910000 1.000000000000 C7 C -0.399110410000 0.787773480000 0.722659340000 1.000000000000 C8 C 0.054686050000 0.675062220000 0.415197680000 1.000000000000 C9 C 0.342638180000 0.831516720000 0.472337430000 1.000000000000 C10 C -0.343245660000 0.669041930000 0.568623860000 1.000000000000 C11 C -0.144264260000 0.671928720000 0.491920410000 1.000000000000 C12 C 0.143892010000 0.828390220000 0.549086540000 1.000000000000 C13 C -0.054354220000 0.825554820000 0.625855110000 1.000000000000 C14 C 0.221741540000 0.714475350000 0.391364080000 1.000000000000 C15 C 0.370593720000 0.795347740000 0.420907480000 1.000000000000 C16 C -0.370108240000 0.705746600000 0.620025720000 1.000000000000 C17 C 0.024107420000 0.711207260000 0.467584410000 1.000000000000 C18 C 0.173111800000 0.792164020000 0.497162880000 1.000000000000 C19 C -0.173544280000 0.708211580000 0.543833370000 1.000000000000 C20 C -0.024435720000 0.789154990000 0.573457970000 1.000000000000 C21 C -0.221371130000 0.786290680000 0.649561180000 1.000000000000 N1 N -0.241190830000 0.825349300000 0.700890010000 1.000000000000 H1 H 0.441449200000 0.690457770000 0.275505050000 1.000000000000 H2 H 0.696547550000 0.828787930000 0.326127780000 1.000000000000 H3 H -0.680947210000 0.682007420000 0.718322100000 1.000000000000 H4 H 0.142681030000 0.618028270000 0.316152860000 1.000000000000 H5 H 0.653397700000 0.895188190000 0.417497910000 1.000000000000 H6 H -0.654191060000 0.608167750000 0.625649570000 1.000000000000 H7 H -0.411121290000 0.819847260000 0.763135940000 1.000000000000 H8 H -0.056461190000 0.614723400000 0.393118310000 1.000000000000 H9 H 0.453865390000 0.891840670000 0.494384570000 1.000000000000 H10 H -0.454833570000 0.608825930000 0.546671520000 1.000000000000 H11 H -0.255472980000 0.611633930000 0.469862750000 1.000000000000 H12 H 0.254986150000 0.888680040000 0.571168960000 1.000000000000 H13 H 0.054404530000 0.885639700000 0.648740110000 1.000000000000 #END data_mol7_opt_14-QR-14-818-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.0603 _cell_length_b 7.6579 _cell_length_c 32.7594 _cell_angle_alpha 90.0 _cell_angle_beta 63.43580000000001 _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 0.036960090000 0.582487950000 0.747618230000 1.000000000000 C2 C 0.211344350000 0.519904030000 0.762580400000 1.000000000000 C3 C 1.408412290000 0.111200070000 0.360848100000 1.000000000000 C4 C 0.083636240000 0.568024820000 0.703048630000 1.000000000000 C5 C 0.426679730000 0.444812930000 0.732493950000 1.000000000000 C6 C 1.190464180000 0.187454620000 0.389139340000 1.000000000000 C7 C 1.570352810000 0.053243990000 0.379331490000 1.000000000000 C8 C 0.359913840000 0.473455310000 0.624422110000 1.000000000000 C9 C 0.702318260000 0.350372790000 0.653824090000 1.000000000000 C10 C 0.909804530000 0.284345580000 0.467608160000 1.000000000000 C11 C 0.634932100000 0.379012290000 0.546002460000 1.000000000000 C12 C 0.977534040000 0.255949440000 0.575425090000 1.000000000000 C13 C 1.252976290000 0.161350130000 0.497124290000 1.000000000000 C14 C 0.307662360000 0.489953820000 0.669983020000 1.000000000000 C15 C 0.484690710000 0.426328080000 0.685178160000 1.000000000000 C16 C 1.127622830000 0.208149150000 0.436501190000 1.000000000000 C17 C 0.580913790000 0.396277000000 0.592066820000 1.000000000000 C18 C 0.758145050000 0.332581240000 0.607274850000 1.000000000000 C19 C 0.854238640000 0.302321890000 0.514152950000 1.000000000000 C20 C 1.031723170000 0.238629060000 0.529351470000 1.000000000000 C21 C 1.304631870000 0.144810360000 0.451654870000 1.000000000000 N1 N 1.524377380000 0.068009740000 0.421990860000 1.000000000000 H1 H -0.133229450000 0.641735500000 0.772202790000 1.000000000000 H2 H 0.170169980000 0.532950020000 0.798227010000 1.000000000000 H3 H 1.462204300000 0.093313770000 0.324818450000 1.000000000000 H4 H -0.048456370000 0.615428170000 0.691696180000 1.000000000000 H5 H 0.558904110000 0.397434740000 0.743817060000 1.000000000000 H6 H 1.062619340000 0.233098080000 0.376555580000 1.000000000000 H7 H 1.744788210000 -0.007715280000 0.356664190000 1.000000000000 H8 H 0.227629730000 0.520932970000 0.613090930000 1.000000000000 H9 H 0.834488450000 0.302949140000 0.665186300000 1.000000000000 H10 H 0.777909250000 0.331522940000 0.456138190000 1.000000000000 H11 H 0.502715490000 0.426420110000 0.534651780000 1.000000000000 H12 H 1.109820920000 0.208503790000 0.586741460000 1.000000000000 H13 H 1.388074600000 0.113021610000 0.507562810000 1.000000000000 #END data_mol7_opt_61-QR-61-10078-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.5446 _cell_length_b 8.1469 _cell_length_c 45.9464 _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 0.537161500000 0.750609500000 0.478541520000 1.000000000000 C2 C 0.455537580000 0.864590540000 0.458970490000 1.000000000000 C3 C 0.542105410000 -0.278843310000 0.286181260000 1.000000000000 C4 C 0.577418010000 0.595593670000 0.469632690000 1.000000000000 C5 C 0.416900670000 0.819887430000 0.431122840000 1.000000000000 C6 C 0.583871250000 -0.241890340000 0.314220750000 1.000000000000 C7 C 0.460183220000 -0.155573680000 0.268396700000 1.000000000000 C8 C 0.579096220000 0.385398320000 0.430866630000 1.000000000000 C9 C 0.418930560000 0.609345830000 0.392418030000 1.000000000000 C10 C 0.583451720000 -0.033935710000 0.353581750000 1.000000000000 C11 C 0.581171300000 0.175668710000 0.392230230000 1.000000000000 C12 C 0.420847110000 0.399734310000 0.353770100000 1.000000000000 C13 C 0.422618450000 0.190596880000 0.315092330000 1.000000000000 C14 C 0.539500160000 0.542354560000 0.440524080000 1.000000000000 C15 C 0.456693460000 0.658112790000 0.420646180000 1.000000000000 C16 C 0.545413950000 -0.081651900000 0.325331160000 1.000000000000 C17 C 0.541454550000 0.333926840000 0.402154080000 1.000000000000 C18 C 0.458556890000 0.449799720000 0.382253360000 1.000000000000 C19 C 0.543550150000 0.125601720000 0.363746750000 1.000000000000 C20 C 0.460511430000 0.241495280000 0.343825810000 1.000000000000 C21 C 0.462479080000 0.033864660000 0.305484170000 1.000000000000 N1 N 0.421805920000 -0.007753060000 0.277130680000 1.000000000000 H1 H 0.566709980000 0.789035510000 0.500604560000 1.000000000000 H2 H 0.424640140000 0.987287370000 0.466565050000 1.000000000000 H3 H 0.569228500000 -0.398785320000 0.277016350000 1.000000000000 H4 H 0.639273130000 0.509184080000 0.484455520000 1.000000000000 H5 H 0.354988140000 0.906208390000 0.416290210000 1.000000000000 H6 H 0.645988410000 -0.331532350000 0.328410810000 1.000000000000 H7 H 0.426739460000 -0.185261390000 0.245961380000 1.000000000000 H8 H 0.640987780000 0.299005580000 0.445714640000 1.000000000000 H9 H 0.357029970000 0.695815820000 0.377587590000 1.000000000000 H10 H 0.645495570000 -0.120685090000 0.368353850000 1.000000000000 H11 H 0.643095250000 0.089236430000 0.407063420000 1.000000000000 H12 H 0.358951660000 0.486062450000 0.338924330000 1.000000000000 H13 H 0.360788200000 0.274468150000 0.299854850000 1.000000000000 #END data_mol7_opt_19-QR-19-8880-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 59.1628 _cell_length_b 3.8324 _cell_length_c 5.9322 _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 0.026954350000 0.149394790000 0.866155350000 1.000000000000 C2 C 0.022311140000 0.311814270000 1.078530810000 1.000000000000 C3 C 0.227886990000 0.164993140000 1.316404160000 1.000000000000 C4 C 0.048571360000 0.071732510000 0.805261470000 1.000000000000 C5 C 0.039433420000 0.391140080000 1.223163010000 1.000000000000 C6 C 0.211570830000 0.079516260000 1.164637500000 1.000000000000 C7 C 0.221408580000 0.327765580000 1.524387840000 1.000000000000 C8 C 0.089377980000 0.073544200000 0.893916390000 1.000000000000 C9 C 0.080253460000 0.392254000000 1.311162180000 1.000000000000 C10 C 0.170764300000 0.075169270000 1.070452270000 1.000000000000 C11 C 0.130075600000 0.074558400000 0.982096710000 1.000000000000 C12 C 0.120942420000 0.393581140000 1.399505620000 1.000000000000 C13 C 0.161589950000 0.395195590000 1.488402420000 1.000000000000 C14 C 0.067215880000 0.149815690000 0.951483890000 1.000000000000 C15 C 0.062501070000 0.314590830000 1.167182440000 1.000000000000 C16 C 0.188405980000 0.153371990000 1.215377640000 1.000000000000 C17 C 0.107649280000 0.151032920000 1.038945060000 1.000000000000 C18 C 0.102931160000 0.315989200000 1.254877300000 1.000000000000 C19 C 0.148087230000 0.151975890000 1.126726020000 1.000000000000 C20 C 0.143375360000 0.317212040000 1.342803060000 1.000000000000 C21 C 0.183705350000 0.318396920000 1.430691370000 1.000000000000 N1 N 0.200691750000 0.401775580000 1.580920050000 1.000000000000 H1 H 0.013043710000 0.088627120000 0.753858500000 1.000000000000 H2 H 0.004966980000 0.371322780000 1.123243260000 1.000000000000 H3 H 0.245591890000 0.113078620000 1.283868450000 1.000000000000 H4 H 0.052097480000 -0.051348930000 0.644348910000 1.000000000000 H5 H 0.035921650000 0.514335970000 1.384070400000 1.000000000000 H6 H 0.215740520000 -0.043998300000 1.005325850000 1.000000000000 H7 H 0.234477410000 0.396209160000 1.645729010000 1.000000000000 H8 H 0.092891310000 -0.049611840000 0.732855010000 1.000000000000 H9 H 0.076723690000 0.515425560000 1.472169400000 1.000000000000 H10 H 0.174351380000 -0.048276780000 0.909607890000 1.000000000000 H11 H 0.133599890000 -0.048659580000 0.821100770000 1.000000000000 H12 H 0.117435530000 0.516744830000 1.560503150000 1.000000000000 H13 H 0.158533480000 0.518283910000 1.650041510000 1.000000000000 #END data_mol7_opt_14-QR-14-2230-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.9233 _cell_length_b 15.0153 _cell_length_c 6.0312 _cell_angle_alpha 90.0 _cell_angle_beta 41.9654 _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 0.309093200000 0.144693820000 0.391779110000 1.000000000000 C2 C 0.326839290000 0.105095070000 0.130422010000 1.000000000000 C3 C -0.467295490000 0.139447040000 2.152882620000 1.000000000000 C4 C 0.225683690000 0.163711760000 0.689215770000 1.000000000000 C5 C 0.260600740000 0.085759080000 0.175031850000 1.000000000000 C6 C -0.404151560000 0.160408100000 2.124006130000 1.000000000000 C7 C -0.442430830000 0.100060100000 1.875305480000 1.000000000000 C8 C 0.068038870000 0.163253220000 1.049229650000 1.000000000000 C9 C 0.102896950000 0.085390260000 0.535959130000 1.000000000000 C10 C -0.246443450000 0.162098130000 1.768583930000 1.000000000000 C11 C -0.089208790000 0.162737400000 1.408881950000 1.000000000000 C12 C -0.054310390000 0.084871510000 0.895248610000 1.000000000000 C13 C -0.211365270000 0.084209020000 1.253641800000 1.000000000000 C14 C 0.153563840000 0.144655710000 0.748988640000 1.000000000000 C15 C 0.171576290000 0.104407730000 0.483662230000 1.000000000000 C16 C -0.314708680000 0.142817890000 1.818919010000 1.000000000000 C17 C -0.002650490000 0.144221030000 1.106264800000 1.000000000000 C18 C 0.015374790000 0.103931010000 0.840667340000 1.000000000000 C19 C -0.158902130000 0.143649400000 1.463568960000 1.000000000000 C20 C -0.140894020000 0.103365860000 1.197788640000 1.000000000000 C21 C -0.296729000000 0.102733980000 1.553803530000 1.000000000000 N1 N -0.362457360000 0.082308970000 1.591523830000 1.000000000000 H1 H 0.362897820000 0.159454210000 0.350453710000 1.000000000000 H2 H 0.393774350000 0.090612090000 -0.104250170000 1.000000000000 H3 H -0.535663340000 0.151772980000 2.379892710000 1.000000000000 H4 H 0.212206540000 0.193716790000 0.887333100000 1.000000000000 H5 H 0.274028050000 0.055783240000 -0.023005790000 1.000000000000 H6 H -0.420138930000 0.190270350000 2.327959730000 1.000000000000 H7 H -0.493001960000 0.083332830000 1.898570780000 1.000000000000 H8 H 0.054611780000 0.193282330000 1.247345600000 1.000000000000 H9 H 0.116388770000 0.055369470000 0.337698810000 1.000000000000 H10 H -0.260168580000 0.192061710000 1.967491540000 1.000000000000 H11 H -0.102681880000 0.192743830000 1.607108070000 1.000000000000 H12 H -0.040905510000 0.054866670000 0.697228490000 1.000000000000 H13 H -0.199694380000 0.054283820000 1.059840720000 1.000000000000 #END data_mol7_opt_14-QR-14-2865-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.9495 _cell_length_b 7.6418 _cell_length_c 31.7969 _cell_angle_alpha 90.0 _cell_angle_beta 72.8525 _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 0.258750330000 0.608259070000 0.549985710000 1.000000000000 C2 C 0.485704840000 0.687351100000 0.541916620000 1.000000000000 C3 C 0.034313930000 0.622970510000 0.943433280000 1.000000000000 C4 C 0.126051410000 0.570685640000 0.591802580000 1.000000000000 C5 C 0.572543960000 0.726381700000 0.575925620000 1.000000000000 C6 C -0.062160440000 0.580709780000 0.910956160000 1.000000000000 C7 C 0.263402660000 0.701606470000 0.931757150000 1.000000000000 C8 C 0.078051360000 0.572465290000 0.671681630000 1.000000000000 C9 C 0.523743730000 0.727980530000 0.655831260000 1.000000000000 C10 C -0.018885530000 0.576480370000 0.831025490000 1.000000000000 C11 C 0.029622060000 0.574351830000 0.751357060000 1.000000000000 C12 C 0.475599200000 0.729874310000 0.735487420000 1.000000000000 C13 C 0.428050120000 0.732053120000 0.815068590000 1.000000000000 C14 C 0.209362000000 0.609188150000 0.628784420000 1.000000000000 C15 C 0.439768730000 0.689575400000 0.620594370000 1.000000000000 C16 C 0.066233480000 0.615405890000 0.866056750000 1.000000000000 C17 C 0.161265250000 0.610909600000 0.707936370000 1.000000000000 C18 C 0.391918440000 0.691380920000 0.699740840000 1.000000000000 C19 C 0.113212120000 0.612900730000 0.787107390000 1.000000000000 C20 C 0.344083760000 0.693360800000 0.778921510000 1.000000000000 C21 C 0.296496350000 0.695470110000 0.857882830000 1.000000000000 N1 N 0.389232720000 0.736673550000 0.891657200000 1.000000000000 H1 H 0.193317630000 0.578445660000 0.522381940000 1.000000000000 H2 H 0.588165040000 0.715948140000 0.508342350000 1.000000000000 H3 H -0.057616310000 0.598688320000 0.977779110000 1.000000000000 H4 H -0.045937920000 0.510755600000 0.597932150000 1.000000000000 H5 H 0.744553020000 0.786254870000 0.569821470000 1.000000000000 H6 H -0.235021010000 0.521073620000 0.918357130000 1.000000000000 H7 H 0.340529380000 0.735333470000 0.957767080000 1.000000000000 H8 H -0.094035970000 0.512486960000 0.677785360000 1.000000000000 H9 H 0.695847460000 0.787942140000 0.649694730000 1.000000000000 H10 H -0.191176590000 0.516631740000 0.837279720000 1.000000000000 H11 H -0.142484840000 0.514418280000 0.757484080000 1.000000000000 H12 H 0.647634820000 0.789804800000 0.729394770000 1.000000000000 H13 H 0.599298550000 0.791835160000 0.809853500000 1.000000000000 #END data_mol7_opt_5-QR-5-1187-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 47.493 _cell_length_b 7.606 _cell_length_c 6.9031 _cell_angle_alpha 90.0 _cell_angle_beta 34.7346 _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 1/2-x,1/2+y,-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 0.448483430000 0.728941910000 0.519482970000 1.000000000000 C2 C 0.422522820000 0.650140440000 0.824773800000 1.000000000000 C3 C 0.066735400000 0.740236890000 1.742012080000 1.000000000000 C4 C 0.424482130000 0.768426770000 0.487326660000 1.000000000000 C5 C 0.373400650000 0.613462520000 1.088054910000 1.000000000000 C6 C 0.115721010000 0.779951410000 1.470256250000 1.000000000000 C7 C 0.044303130000 0.661078360000 2.035732970000 1.000000000000 C8 C 0.347387260000 0.771360540000 0.731450520000 1.000000000000 C9 C 0.296387900000 0.616738400000 1.331229550000 1.000000000000 C10 C 0.193675030000 0.778208940000 1.217883530000 1.000000000000 C11 C 0.270537160000 0.774682060000 0.974553600000 1.000000000000 C12 C 0.219525270000 0.619904300000 1.574556930000 1.000000000000 C13 C 0.142640950000 0.622931550000 1.818595930000 1.000000000000 C14 C 0.372752280000 0.732491630000 0.757142720000 1.000000000000 C15 C 0.346384320000 0.652550780000 1.067209670000 1.000000000000 C16 C 0.143703480000 0.742132750000 1.483010410000 1.000000000000 C17 C 0.296423120000 0.735683750000 0.998454450000 1.000000000000 C18 C 0.270023810000 0.655655070000 1.308862300000 1.000000000000 C19 C 0.220038390000 0.739019220000 1.240247060000 1.000000000000 C20 C 0.193606250000 0.658852200000 1.550892590000 1.000000000000 C21 C 0.117372110000 0.662060950000 1.792551180000 1.000000000000 N1 N 0.067587490000 0.623420090000 2.063835240000 1.000000000000 H1 H 0.487579140000 0.756967730000 0.313378380000 1.000000000000 H2 H 0.442426510000 0.619807830000 0.844372790000 1.000000000000 H3 H 0.044373440000 0.766954990000 1.741613330000 1.000000000000 H4 H 0.444139510000 0.828143360000 0.256035820000 1.000000000000 H5 H 0.353721480000 0.553689070000 1.319380010000 1.000000000000 H6 H 0.134132560000 0.839949980000 1.243106540000 1.000000000000 H7 H 0.005100840000 0.629275330000 2.253075920000 1.000000000000 H8 H 0.367087650000 0.831111620000 0.499902260000 1.000000000000 H9 H 0.276721370000 0.556977680000 1.562652460000 1.000000000000 H10 H 0.213228150000 0.838113940000 0.986854650000 1.000000000000 H11 H 0.290210610000 0.834466020000 0.743131330000 1.000000000000 H12 H 0.199824710000 0.560148770000 1.806028430000 1.000000000000 H13 H 0.122141590000 0.563251210000 2.052260670000 1.000000000000 #END data_mol7_opt_14-QR-14-7919-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.5435 _cell_length_b 6.9815 _cell_length_c 28.1486 _cell_angle_alpha 90.0 _cell_angle_beta 112.9886 _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 0.593467090000 0.909118720000 0.214905690000 1.000000000000 C2 C 0.477311730000 1.067053480000 0.187523830000 1.000000000000 C3 C 0.022720950000 -0.018845260000 -0.183302210000 1.000000000000 C4 C 0.595261420000 0.742307320000 0.190016970000 1.000000000000 C5 C 0.366799010000 1.053088060000 0.136139190000 1.000000000000 C6 C 0.135970810000 -0.014076300000 -0.132048310000 1.000000000000 C7 C -0.088418800000 0.147403220000 -0.207004150000 1.000000000000 C8 C 0.480618880000 0.552154130000 0.109600870000 1.000000000000 C9 C 0.252618100000 0.862450020000 0.055809940000 1.000000000000 C10 C 0.253050490000 0.172708710000 -0.050730500000 1.000000000000 C11 C 0.366738600000 0.362354760000 0.029441230000 1.000000000000 C12 C 0.138563840000 0.672804890000 -0.024363280000 1.000000000000 C13 C 0.024345440000 0.483744580000 -0.104559720000 1.000000000000 C14 C 0.481497610000 0.720195930000 0.135914720000 1.000000000000 C15 C 0.363617670000 0.880592990000 0.108103470000 1.000000000000 C16 C 0.141838840000 0.155803940000 -0.102999280000 1.000000000000 C17 C 0.368279050000 0.531543160000 0.056298230000 1.000000000000 C18 C 0.250265870000 0.692103390000 0.028453930000 1.000000000000 C19 C 0.255125180000 0.343052350000 -0.023375980000 1.000000000000 C20 C 0.136923830000 0.503666270000 -0.051254950000 1.000000000000 C21 C 0.023876350000 0.315887950000 -0.130772540000 1.000000000000 N1 N -0.089548880000 0.306162050000 -0.182855870000 1.000000000000 H1 H 0.680292340000 0.923652770000 0.255797580000 1.000000000000 H2 H 0.478162660000 1.198356180000 0.208172730000 1.000000000000 H3 H 0.014625430000 -0.144859090000 -0.206529800000 1.000000000000 H4 H 0.683261170000 0.622595110000 0.210750700000 1.000000000000 H5 H 0.278707970000 1.172713180000 0.115382590000 1.000000000000 H6 H 0.222358140000 -0.136671570000 -0.112613550000 1.000000000000 H7 H -0.179073050000 0.143450360000 -0.248021710000 1.000000000000 H8 H 0.568717430000 0.432427550000 0.130379620000 1.000000000000 H9 H 0.164561190000 0.982242360000 0.035066510000 1.000000000000 H10 H 0.341080860000 0.052668640000 -0.030105030000 1.000000000000 H11 H 0.454829890000 0.242601310000 0.050191920000 1.000000000000 H12 H 0.050459440000 0.792454800000 -0.045142160000 1.000000000000 H13 H -0.064906300000 0.601091000000 -0.126171570000 1.000000000000 #END data_mol7_opt_14-QR-14-1615-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.9571 _cell_length_b 5.8691 _cell_length_c 15.5823 _cell_angle_alpha 90.0 _cell_angle_beta 63.649 _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 0.400210710000 0.077885070000 0.210227480000 1.000000000000 C2 C 0.392816860000 -0.140386730000 0.254201770000 1.000000000000 C3 C -0.395806980000 0.119331990000 0.501893240000 1.000000000000 C4 C 0.327235790000 0.188712590000 0.216631450000 1.000000000000 C5 C 0.312688600000 -0.240693770000 0.303191140000 1.000000000000 C6 C -0.317833200000 0.228362050000 0.451988760000 1.000000000000 C7 C -0.395888980000 -0.099406800000 0.543030550000 1.000000000000 C8 C 0.165906900000 0.199495810000 0.275124740000 1.000000000000 C9 C 0.151383330000 -0.229136750000 0.361578710000 1.000000000000 C10 C -0.155844620000 0.222196560000 0.392001030000 1.000000000000 C11 C 0.005028360000 0.210801610000 0.333504470000 1.000000000000 C12 C -0.009479670000 -0.218103800000 0.419959240000 1.000000000000 C13 C -0.170255710000 -0.207616020000 0.478455140000 1.000000000000 C14 C 0.241287460000 0.090511310000 0.267420690000 1.000000000000 C15 C 0.233771520000 -0.131078260000 0.312112870000 1.000000000000 C16 C -0.237936660000 0.123118070000 0.441628620000 1.000000000000 C17 C 0.081474470000 0.101723320000 0.325338470000 1.000000000000 C18 C 0.073943860000 -0.120104870000 0.370079910000 1.000000000000 C19 C -0.078398880000 0.112892680000 0.383411690000 1.000000000000 C20 C -0.085967050000 -0.109156630000 0.428163220000 1.000000000000 C21 C -0.245453210000 -0.098347690000 0.486160000000 1.000000000000 N1 N -0.325729500000 -0.204310800000 0.536334280000 1.000000000000 H1 H 0.464704840000 0.154363330000 0.171631950000 1.000000000000 H2 H 0.451850230000 -0.225381070000 0.248084710000 1.000000000000 H3 H -0.457595240000 0.193693510000 0.511237770000 1.000000000000 H4 H 0.332808120000 0.354115500000 0.183321690000 1.000000000000 H5 H 0.307065670000 -0.406129930000 0.336491230000 1.000000000000 H6 H -0.314836690000 0.394052020000 0.419743070000 1.000000000000 H7 H -0.458316780000 -0.186594450000 0.582930830000 1.000000000000 H8 H 0.171543990000 0.365006000000 0.241766830000 1.000000000000 H9 H 0.145813810000 -0.394648630000 0.394904190000 1.000000000000 H10 H -0.150510120000 0.387843610000 0.358814150000 1.000000000000 H11 H 0.010616060000 0.376322000000 0.300186290000 1.000000000000 H12 H -0.015132260000 -0.383569540000 0.453298590000 1.000000000000 H13 H -0.177648160000 -0.372711810000 0.512339820000 1.000000000000 #END data_mol7_opt_4-QR-4-3820-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.1549 _cell_length_b 6.0772 _cell_length_c 6.5755 _cell_angle_alpha 90.0 _cell_angle_beta 86.6756 _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 0.074000700000 0.026263030000 0.481238480000 1.000000000000 C2 C 0.044464870000 0.025663150000 0.689415200000 1.000000000000 C3 C 0.457985270000 -1.608216010000 0.812203640000 1.000000000000 C4 C 0.125516870000 -0.130570030000 0.411127870000 1.000000000000 C5 C 0.067371800000 -0.131804610000 0.820695630000 1.000000000000 C6 C 0.437486240000 -1.455661380000 0.673707760000 1.000000000000 C7 C 0.425051840000 -1.593610440000 1.017346360000 1.000000000000 C8 C 0.203838040000 -0.461808320000 0.475896550000 1.000000000000 C9 C 0.145758630000 -0.463098680000 0.884748650000 1.000000000000 C10 C 0.359857980000 -1.122978240000 0.604140020000 1.000000000000 C11 C 0.281898140000 -0.792323490000 0.540032230000 1.000000000000 C12 C 0.223806780000 -0.793515850000 0.949113770000 1.000000000000 C13 C 0.301694110000 -1.123766700000 1.013969280000 1.000000000000 C14 C 0.151498030000 -0.300116580000 0.543140410000 1.000000000000 C15 C 0.121480320000 -0.300794410000 0.754505670000 1.000000000000 C16 C 0.383775300000 -1.284693660000 0.735236870000 1.000000000000 C17 C 0.229102810000 -0.628357080000 0.606835150000 1.000000000000 C18 C 0.199057000000 -0.629047680000 0.818430470000 1.000000000000 C19 C 0.306627710000 -0.956851710000 0.670651500000 1.000000000000 C20 C 0.276603710000 -0.957555640000 0.882452030000 1.000000000000 C21 C 0.353889320000 -1.285233860000 0.946427090000 1.000000000000 N1 N 0.375959630000 -1.442693930000 1.083108330000 1.000000000000 H1 H 0.054892580000 0.153256550000 0.379579930000 1.000000000000 H2 H 0.003542870000 0.152284160000 0.741735760000 1.000000000000 H3 H 0.498453830000 -1.739972040000 0.771215970000 1.000000000000 H4 H 0.147911780000 -0.130180080000 0.253389810000 1.000000000000 H5 H 0.045024530000 -0.132258670000 0.978473340000 1.000000000000 H6 H 0.461024750000 -1.460730010000 0.516961310000 1.000000000000 H7 H 0.441508150000 -1.715719360000 1.128116640000 1.000000000000 H8 H 0.226221340000 -0.461289040000 0.318026270000 1.000000000000 H9 H 0.123348990000 -0.463471560000 1.042586000000 1.000000000000 H10 H 0.382337610000 -1.123177020000 0.446317610000 1.000000000000 H11 H 0.304287540000 -0.791930740000 0.382185230000 1.000000000000 H12 H 0.201450650000 -0.794052810000 1.106942700000 1.000000000000 H13 H 0.280251840000 -1.127852620000 1.172242610000 1.000000000000 #END data_mol7_opt_33-QR-33-2584-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.7458 _cell_length_b 5.8441 _cell_length_c 30.967 _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 0.104929890000 0.114821940000 0.493654960000 1.000000000000 C2 C 0.187992140000 -0.104052090000 0.493485810000 1.000000000000 C3 C 0.083578890000 0.090854350000 0.100257970000 1.000000000000 C4 C 0.062381160000 0.219937340000 0.455875190000 1.000000000000 C5 C 0.225731460000 -0.210756460000 0.455545090000 1.000000000000 C6 C 0.042598030000 0.206272270000 0.136991250000 1.000000000000 C7 C 0.167078600000 -0.127518010000 0.103691830000 1.000000000000 C8 C 0.057348620000 0.217819540000 0.376095910000 1.000000000000 C9 C 0.220345530000 -0.212202450000 0.375768500000 1.000000000000 C10 C 0.046325540000 0.213853440000 0.216996780000 1.000000000000 C11 C 0.051935280000 0.215935000000 0.296541030000 1.000000000000 C12 C 0.215089900000 -0.214263800000 0.296222580000 1.000000000000 C13 C 0.209988340000 -0.216958640000 0.216731350000 1.000000000000 C14 C 0.099268870000 0.114844440000 0.415029950000 1.000000000000 C15 C 0.183538770000 -0.107454090000 0.414856570000 1.000000000000 C16 C 0.083426200000 0.107939060000 0.178076590000 1.000000000000 C17 C 0.093992990000 0.113120010000 0.335996910000 1.000000000000 C18 C 0.178355170000 -0.109415580000 0.335820010000 1.000000000000 C19 C 0.088583670000 0.111084700000 0.256943310000 1.000000000000 C20 C 0.173084580000 -0.111578480000 0.256748270000 1.000000000000 C21 C 0.167813740000 -0.113944970000 0.177891510000 1.000000000000 N1 N 0.207631780000 -0.226447930000 0.139972140000 1.000000000000 H1 H 0.076137040000 0.196382120000 0.524262950000 1.000000000000 H2 H 0.220705990000 -0.184305120000 0.523969730000 1.000000000000 H3 H 0.054673830000 0.159859110000 0.068596920000 1.000000000000 H4 H -0.000564390000 0.385790440000 0.455988380000 1.000000000000 H5 H 0.288731200000 -0.376573040000 0.455405070000 1.000000000000 H6 H -0.020653380000 0.371885790000 0.135839230000 1.000000000000 H7 H 0.199890700000 -0.219746560000 0.074278190000 1.000000000000 H8 H -0.005633100000 0.383792690000 0.376239090000 1.000000000000 H9 H 0.283337130000 -0.378156270000 0.375658160000 1.000000000000 H10 H -0.016809810000 0.379763250000 0.216994190000 1.000000000000 H11 H -0.011078280000 0.381865590000 0.296661280000 1.000000000000 H12 H 0.278073750000 -0.380159970000 0.296069920000 1.000000000000 H13 H 0.272866360000 -0.382544580000 0.215711700000 1.000000000000 #END data_mol7_opt_14-QR-14-8736-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.0804 _cell_length_b 7.6705 _cell_length_c 30.956 _cell_angle_alpha 90.0 _cell_angle_beta 72.1919 _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 0.248938490000 0.965447620000 0.739982290000 1.000000000000 C2 C 0.015347090000 0.904119170000 0.754482750000 1.000000000000 C3 C 0.034110860000 1.440119310000 1.126346440000 1.000000000000 C4 C 0.342650790000 1.041410520000 0.770046830000 1.000000000000 C5 C -0.116910420000 0.920663270000 0.798579340000 1.000000000000 C6 C 0.174933760000 1.427606540000 1.082857480000 1.000000000000 C7 C -0.197540680000 1.374750710000 1.137283910000 1.000000000000 C8 C 0.301692070000 1.138664080000 0.848214540000 1.000000000000 C9 C -0.157058240000 1.018038000000 0.876702080000 1.000000000000 C10 C 0.221122590000 1.332102640000 1.004097950000 1.000000000000 C11 C 0.261381780000 1.235506370000 0.926152680000 1.000000000000 C12 C -0.197637520000 1.114878370000 0.954641540000 1.000000000000 C13 C -0.238781010000 1.211414490000 1.032570520000 1.000000000000 C14 C 0.210729450000 1.061952140000 0.816879160000 1.000000000000 C15 C -0.026430990000 0.999606090000 0.831609600000 1.000000000000 C16 C 0.089484390000 1.349895720000 1.049105340000 1.000000000000 C17 C 0.170692380000 1.158303940000 0.894293730000 1.000000000000 C18 C -0.066725120000 1.095897270000 0.909043100000 1.000000000000 C19 C 0.130549050000 1.254430350000 0.971753030000 1.000000000000 C20 C -0.107099640000 1.192069880000 0.986526920000 1.000000000000 C21 C -0.147499300000 1.287860700000 1.063815390000 1.000000000000 N1 N -0.285816250000 1.302667540000 1.108272980000 1.000000000000 H1 H 0.350870710000 0.950788210000 0.704705350000 1.000000000000 H2 H -0.055507030000 0.844183060000 0.729923330000 1.000000000000 H3 H 0.092746220000 1.498092210000 1.152800170000 1.000000000000 H4 H 0.519652120000 1.087898590000 0.759073740000 1.000000000000 H5 H -0.293951760000 0.874264090000 0.809575110000 1.000000000000 H6 H 0.351352310000 1.475380350000 1.073142680000 1.000000000000 H7 H -0.310164730000 1.384869220000 1.172093380000 1.000000000000 H8 H 0.478829240000 1.185153820000 0.837204120000 1.000000000000 H9 H -0.334172830000 0.971523090000 0.887678850000 1.000000000000 H10 H 0.398278790000 1.378644310000 0.993237090000 1.000000000000 H11 H 0.438506050000 1.281982030000 0.915168290000 1.000000000000 H12 H -0.374727350000 1.068442790000 0.965655620000 1.000000000000 H13 H -0.416031370000 1.166178730000 1.044410990000 1.000000000000 #END data_mol7_opt_2-QR-2-7371-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.5091 _cell_length_b 7.9393 _cell_length_c 6.0518 _cell_angle_alpha 87.589 _cell_angle_beta 82.7094 _cell_angle_gamma 83.3451 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 0.874284160000 0.468346800000 0.315098900000 1.000000000000 C2 C 0.842539390000 0.417891100000 0.115907450000 1.000000000000 C3 C 0.088750790000 1.134630650000 0.923528610000 1.000000000000 C4 C 0.814271920000 0.557406980000 0.471142020000 1.000000000000 C5 C 0.751806810000 0.458056410000 0.079273660000 1.000000000000 C6 C 0.178340280000 1.098646700000 0.969875430000 1.000000000000 C7 C 0.064256200000 1.078355320000 0.718666360000 1.000000000000 C8 C 0.655377290000 0.693373160000 0.596683890000 1.000000000000 C9 C 0.593009640000 0.594112340000 0.205523900000 1.000000000000 C10 C 0.338501350000 0.964028430000 0.848184910000 1.000000000000 C11 C 0.496948830000 0.828817360000 0.722394160000 1.000000000000 C12 C 0.434577500000 0.729556270000 0.330967130000 1.000000000000 C13 C 0.276159250000 0.864703490000 0.455837710000 1.000000000000 C14 C 0.717995550000 0.602896780000 0.440645660000 1.000000000000 C15 C 0.685746990000 0.551597170000 0.238433690000 1.000000000000 C16 C 0.245923410000 1.005885910000 0.814108190000 1.000000000000 C17 C 0.560634360000 0.737585200000 0.565505030000 1.000000000000 C18 C 0.528344880000 0.686238270000 0.363080040000 1.000000000000 C19 C 0.403176780000 0.872081150000 0.690368530000 1.000000000000 C20 C 0.370836920000 0.820792680000 0.487762920000 1.000000000000 C21 C 0.213723090000 0.954874130000 0.612011720000 1.000000000000 N1 N 0.122195420000 0.993581500000 0.570185550000 1.000000000000 H1 H 0.946829430000 0.434856270000 0.340596620000 1.000000000000 H2 H 0.891622110000 0.347158570000 -0.005959040000 1.000000000000 H3 H 0.035697680000 1.204535590000 1.037406610000 1.000000000000 H4 H 0.838296760000 0.595663510000 0.622108070000 1.000000000000 H5 H 0.727736910000 0.419897810000 -0.071687570000 1.000000000000 H6 H 0.199802410000 1.138822350000 1.122954610000 1.000000000000 H7 H -0.007450880000 1.107256510000 0.681657650000 1.000000000000 H8 H 0.679479300000 0.731610700000 0.747704080000 1.000000000000 H9 H 0.568976360000 0.555832320000 0.054453720000 1.000000000000 H10 H 0.362297210000 1.002396660000 0.999550430000 1.000000000000 H11 H 0.520997110000 0.867055460000 0.873459420000 1.000000000000 H12 H 0.410469110000 0.691372690000 0.179999560000 1.000000000000 H13 H 0.250375190000 0.828121700000 0.306461410000 1.000000000000 #END data_mol7_opt_4-QR-4-4890-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8697 _cell_length_b 5.9119 _cell_length_c 29.8306 _cell_angle_alpha 90.0 _cell_angle_beta 84.0029 _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 0.290105610000 0.077966000000 0.545557110000 1.000000000000 C2 C 0.117652290000 -0.134092580000 0.554424610000 1.000000000000 C3 C -0.114850330000 0.509555820000 0.947006350000 1.000000000000 C4 C 0.335226190000 0.223577880000 0.579840060000 1.000000000000 C5 C -0.003925690000 -0.193706480000 0.597287430000 1.000000000000 C6 C 0.012084350000 0.579013370000 0.905025020000 1.000000000000 C7 C -0.284067910000 0.293812860000 0.952182430000 1.000000000000 C8 C 0.254587690000 0.313757290000 0.661140000000 1.000000000000 C9 C -0.083836310000 -0.102877240000 0.678558920000 1.000000000000 C10 C 0.095749160000 0.493859410000 0.823270270000 1.000000000000 C11 C 0.174969840000 0.403907990000 0.742205270000 1.000000000000 C12 C -0.163763670000 -0.012909650000 0.759621220000 1.000000000000 C13 C -0.243955480000 0.076381700000 0.840653900000 1.000000000000 C14 C 0.212096330000 0.168885050000 0.625595960000 1.000000000000 C15 C 0.037126190000 -0.046488250000 0.634604730000 1.000000000000 C16 C -0.025644350000 0.436147950000 0.867101460000 1.000000000000 C17 C 0.132802220000 0.258585360000 0.706122060000 1.000000000000 C18 C -0.042363150000 0.042986240000 0.715143800000 1.000000000000 C19 C 0.053740920000 0.348011710000 0.786683930000 1.000000000000 C20 C -0.121725350000 0.132308450000 0.795728300000 1.000000000000 C21 C -0.200849270000 0.221186070000 0.876102930000 1.000000000000 N1 N -0.326723990000 0.155926080000 0.919175610000 1.000000000000 H1 H 0.384753830000 0.121674500000 0.511158560000 1.000000000000 H2 H 0.084610140000 -0.247161290000 0.526579800000 1.000000000000 H3 H -0.091081570000 0.613082870000 0.976500070000 1.000000000000 H4 H 0.465895950000 0.384283910000 0.573135950000 1.000000000000 H5 H -0.134732730000 -0.354347140000 0.604016720000 1.000000000000 H6 H 0.141919160000 0.740954300000 0.899621440000 1.000000000000 H7 H -0.385697650000 0.238379600000 0.985790110000 1.000000000000 H8 H 0.385367260000 0.474544940000 0.654400510000 1.000000000000 H9 H -0.214597680000 -0.263684370000 0.685264060000 1.000000000000 H10 H 0.226667260000 0.654756670000 0.816683350000 1.000000000000 H11 H 0.305785480000 0.564681610000 0.735491290000 1.000000000000 H12 H -0.294555840000 -0.173612220000 0.766366960000 1.000000000000 H13 H -0.375511770000 -0.083018790000 0.848269180000 1.000000000000 #END data_mol7_opt_19-QR-19-7565-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.3614 _cell_length_b 8.0258 _cell_length_c 5.922 _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,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 0.609205720000 0.603476450000 0.489278780000 1.000000000000 C2 C 0.616098360000 0.530694620000 0.271381550000 1.000000000000 C3 C 0.988264750000 1.101886090000 0.480802210000 1.000000000000 C4 C 0.642327610000 0.686917470000 0.595399340000 1.000000000000 C5 C 0.655880250000 0.543785090000 0.166629810000 1.000000000000 C6 C 0.949388910000 1.093110240000 0.594272380000 1.000000000000 C7 C 0.991705100000 1.024313960000 0.263255330000 1.000000000000 C8 C 0.719142100000 0.788597810000 0.596402960000 1.000000000000 C9 C 0.732663570000 0.645776330000 0.168304470000 1.000000000000 C10 C 0.872249280000 0.992273050000 0.598681440000 1.000000000000 C11 C 0.795708700000 0.890350590000 0.597637290000 1.000000000000 C12 C 0.809234230000 0.747376290000 0.169360310000 1.000000000000 C13 C 0.885764490000 0.848777520000 0.169785460000 1.000000000000 C14 C 0.684851950000 0.704298180000 0.492365860000 1.000000000000 C15 C 0.691846560000 0.630463720000 0.271061620000 1.000000000000 C16 C 0.912927670000 1.007128700000 0.494760660000 1.000000000000 C17 C 0.760924500000 0.805288090000 0.493735480000 1.000000000000 C18 C 0.767930000000 0.731376720000 0.272195310000 1.000000000000 C19 C 0.837006270000 0.906429590000 0.494802280000 1.000000000000 C20 C 0.844040520000 0.832415030000 0.273133630000 1.000000000000 C21 C 0.919942970000 0.933194900000 0.273863070000 1.000000000000 N1 N 0.959872670000 0.944437340000 0.163340490000 1.000000000000 H1 H 0.577246300000 0.591466050000 0.569285250000 1.000000000000 H2 H 0.589241660000 0.464784920000 0.190294590000 1.000000000000 H3 H 1.016569610000 1.165897790000 0.550745480000 1.000000000000 H4 H 0.637118810000 0.742090820000 0.760512930000 1.000000000000 H5 H 0.661119380000 0.488594260000 0.001551960000 1.000000000000 H6 H 0.945380160000 1.150106030000 0.759203960000 1.000000000000 H7 H 1.022834090000 1.031340910000 0.172583940000 1.000000000000 H8 H 0.713901340000 0.843766100000 0.761634730000 1.000000000000 H9 H 0.737873330000 0.590558740000 0.003090300000 1.000000000000 H10 H 0.867137250000 1.047760240000 0.763859760000 1.000000000000 H11 H 0.790487590000 0.945576530000 0.762828670000 1.000000000000 H12 H 0.814484320000 0.692216480000 0.004204790000 1.000000000000 H13 H 0.891845160000 0.794764860000 0.004970860000 1.000000000000 #END data_mol7_opt_14-QR-14-2355-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.8701 _cell_length_b 6.1733 _cell_length_c 25.9277 _cell_angle_alpha 90.0 _cell_angle_beta 93.6506 _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 0.552751120000 0.723422380000 0.054043260000 1.000000000000 C2 C 0.598628930000 0.937525050000 0.069380340000 1.000000000000 C3 C -0.122134050000 0.556001530000 0.446963460000 1.000000000000 C4 C 0.465487490000 0.602256770000 0.084376820000 1.000000000000 C5 C 0.555695130000 1.023552840000 0.114538200000 1.000000000000 C6 C -0.083003880000 0.460877560000 0.402428280000 1.000000000000 C7 C -0.069868730000 0.771397750000 0.458738660000 1.000000000000 C8 C 0.328302820000 0.565655740000 0.163923950000 1.000000000000 C9 C 0.418298260000 0.986285450000 0.194020180000 1.000000000000 C10 C 0.053991640000 0.492320180000 0.322398740000 1.000000000000 C11 C 0.191220900000 0.528903120000 0.243181740000 1.000000000000 C12 C 0.281337600000 0.949719550000 0.273295840000 1.000000000000 C13 C 0.144536090000 0.913790700000 0.352546370000 1.000000000000 C14 C 0.417182050000 0.685296780000 0.132309300000 1.000000000000 C15 C 0.463704980000 0.902738990000 0.147873090000 1.000000000000 C16 C 0.008997870000 0.577072320000 0.368433560000 1.000000000000 C17 C 0.281088550000 0.648657110000 0.211062480000 1.000000000000 C18 C 0.327657370000 0.866329850000 0.226646630000 1.000000000000 C19 C 0.144834700000 0.612285670000 0.289817330000 1.000000000000 C20 C 0.191468970000 0.830084010000 0.305443160000 1.000000000000 C21 C 0.055623370000 0.794131910000 0.384024790000 1.000000000000 N1 N 0.013855260000 0.885831580000 0.429543300000 1.000000000000 H1 H 0.588292610000 0.658439150000 0.017916070000 1.000000000000 H2 H 0.668164850000 1.030838340000 0.044606790000 1.000000000000 H3 H -0.191613230000 0.473085940000 0.473627670000 1.000000000000 H4 H 0.430694750000 0.440011560000 0.072769400000 1.000000000000 H5 H 0.590487220000 1.185756600000 0.126181100000 1.000000000000 H6 H -0.120160590000 0.298221830000 0.392047580000 1.000000000000 H7 H -0.101188790000 0.847387530000 0.494397590000 1.000000000000 H8 H 0.293541990000 0.403308340000 0.152279520000 1.000000000000 H9 H 0.453122960000 1.148631400000 0.205632960000 1.000000000000 H10 H 0.018865440000 0.329946720000 0.310876830000 1.000000000000 H11 H 0.156394170000 0.366581440000 0.231555620000 1.000000000000 H12 H 0.316090270000 1.111990370000 0.284949520000 1.000000000000 H13 H 0.177785030000 1.075345460000 0.365053600000 1.000000000000 #END data_mol7_opt_14-QR-14-4400-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.7289 _cell_length_b 5.9071 _cell_length_c 28.169 _cell_angle_alpha 90.0 _cell_angle_beta 107.4232 _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 0.804919560000 0.159026680000 0.941157070000 1.000000000000 C2 C 0.758578660000 -0.059140180000 0.954259850000 1.000000000000 C3 C -0.264567720000 0.058655060000 0.547535170000 1.000000000000 C4 C 0.724844780000 0.256158540000 0.896821740000 1.000000000000 C5 C 0.633623050000 -0.173042210000 0.922614970000 1.000000000000 C6 C -0.140985370000 0.180841260000 0.577427330000 1.000000000000 C7 C -0.300907110000 -0.158673370000 0.564200190000 1.000000000000 C8 C 0.508674830000 0.238186000000 0.816805560000 1.000000000000 C9 C 0.417559620000 -0.190242390000 0.842568030000 1.000000000000 C10 C 0.077258770000 0.203523460000 0.657284020000 1.000000000000 C11 C 0.293030460000 0.220810790000 0.737023460000 1.000000000000 C12 C 0.201940290000 -0.207885330000 0.762799010000 1.000000000000 C13 C -0.013702050000 -0.226055020000 0.683130000000 1.000000000000 C14 C 0.592361440000 0.143313540000 0.862163330000 1.000000000000 C15 C 0.545252520000 -0.078171800000 0.875476320000 1.000000000000 C16 C -0.050292460000 0.090491160000 0.624626960000 1.000000000000 C17 C 0.378229150000 0.126035620000 0.782883940000 1.000000000000 C18 C 0.331062100000 -0.095689360000 0.796207570000 1.000000000000 C19 C 0.163870680000 0.108703040000 0.703621160000 1.000000000000 C20 C 0.116666480000 -0.113247750000 0.716927540000 1.000000000000 C21 C -0.097229790000 -0.130869570000 0.637882730000 1.000000000000 N1 N -0.223395480000 -0.250417950000 0.606620040000 1.000000000000 H1 H 0.904750600000 0.246474670000 0.966964890000 1.000000000000 H2 H 0.824194360000 -0.133084940000 0.989748270000 1.000000000000 H3 H -0.335882290000 0.121544020000 0.511573970000 1.000000000000 H4 H 0.759917850000 0.421476470000 0.886878230000 1.000000000000 H5 H 0.598514600000 -0.338401730000 0.932524150000 1.000000000000 H6 H -0.109512030000 0.345984480000 0.566249770000 1.000000000000 H7 H -0.399794520000 -0.256394410000 0.540247780000 1.000000000000 H8 H 0.543857210000 0.403622050000 0.806884380000 1.000000000000 H9 H 0.382476370000 -0.355668030000 0.852519960000 1.000000000000 H10 H 0.111963260000 0.369040670000 0.647232530000 1.000000000000 H11 H 0.328122330000 0.386247940000 0.727085220000 1.000000000000 H12 H 0.166761970000 -0.373279800000 0.772703660000 1.000000000000 H13 H -0.051127950000 -0.391390830000 0.692139320000 1.000000000000 #END data_mol7_opt_14-QR-14-3584-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.4816 _cell_length_b 50.8657 _cell_length_c 7.8743 _cell_angle_alpha 90.0 _cell_angle_beta 49.7347 _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 0.600759420000 0.273587630000 0.140868430000 1.000000000000 C2 C 0.731755690000 0.284425030000 -0.065201790000 1.000000000000 C3 C 1.762994060000 0.469809270000 0.443307420000 1.000000000000 C4 C 0.648903380000 0.287144830000 0.270827600000 1.000000000000 C5 C 0.906460280000 0.308472300000 -0.134570960000 1.000000000000 C6 C 1.586953720000 0.445927060000 0.521715700000 1.000000000000 C7 C 1.883914740000 0.478823680000 0.234365200000 1.000000000000 C8 C 0.883679210000 0.326791380000 0.334388370000 1.000000000000 C9 C 1.140619390000 0.348087910000 -0.070275540000 1.000000000000 C10 C 1.349846790000 0.405874090000 0.462323600000 1.000000000000 C11 C 1.117007030000 0.366325850000 0.398309830000 1.000000000000 C12 C 1.374216470000 0.387623540000 -0.006622810000 1.000000000000 C13 C 1.607840250000 0.427166290000 0.056483400000 1.000000000000 C14 C 0.831090600000 0.312553490000 0.205392340000 1.000000000000 C15 C 0.963947080000 0.323564390000 -0.003803960000 1.000000000000 C16 C 1.526382960000 0.430377210000 0.394785180000 1.000000000000 C17 C 1.063133650000 0.351815950000 0.268867160000 1.000000000000 C18 C 1.196147240000 0.362840160000 0.059447690000 1.000000000000 C19 C 1.294894350000 0.391112460000 0.332329420000 1.000000000000 C20 C 1.428230620000 0.402148780000 0.122708080000 1.000000000000 C21 C 1.659609190000 0.441364060000 0.185698250000 1.000000000000 N1 N 1.837447270000 0.465689900000 0.110978900000 1.000000000000 H1 H 0.462381410000 0.254412260000 0.192637710000 1.000000000000 H2 H 0.690428890000 0.273257830000 -0.165884910000 1.000000000000 H3 H 1.813682050000 0.482125430000 0.534755030000 1.000000000000 H4 H 0.549676540000 0.278940270000 0.426994590000 1.000000000000 H5 H 1.005891760000 0.316685950000 -0.290755290000 1.000000000000 H6 H 1.490930380000 0.438371840000 0.679017300000 1.000000000000 H7 H 2.024909880000 0.497935240000 0.171687150000 1.000000000000 H8 H 0.784308230000 0.318565820000 0.490636200000 1.000000000000 H9 H 1.239914010000 0.356295730000 -0.226547800000 1.000000000000 H10 H 1.250587520000 0.397729630000 0.618807600000 1.000000000000 H11 H 1.017630730000 0.358115340000 0.554585250000 1.000000000000 H12 H 1.473636920000 0.395848920000 -0.162824130000 1.000000000000 H13 H 1.709772570000 0.435803560000 -0.098792620000 1.000000000000 #END data_mol7_opt_14-QR-14-5218-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.6302 _cell_length_b 3.8109 _cell_length_c 31.7331 _cell_angle_alpha 90.0 _cell_angle_beta 62.6675 _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 0.857419720000 0.567676140000 0.305985560000 1.000000000000 C2 C 0.742061980000 0.409929540000 0.323416950000 1.000000000000 C3 C 0.748199980000 0.587507560000 0.707950970000 1.000000000000 C4 C 0.903378410000 0.647350660000 0.336138140000 1.000000000000 C5 C 0.676433770000 0.336818350000 0.370429030000 1.000000000000 C6 C 0.818037120000 0.667214570000 0.661491580000 1.000000000000 C7 C 0.633803930000 0.430223810000 0.721704650000 1.000000000000 C8 C 0.882492570000 0.653776980000 0.417464040000 1.000000000000 C9 C 0.655955450000 0.343604020000 0.451691860000 1.000000000000 C10 C 0.841453910000 0.665654110000 0.579560830000 1.000000000000 C11 C 0.861950870000 0.659958940000 0.498520200000 1.000000000000 C12 C 0.635274540000 0.349771320000 0.532759590000 1.000000000000 C13 C 0.614321930000 0.355362330000 0.613814870000 1.000000000000 C14 C 0.837894210000 0.575655790000 0.385975850000 1.000000000000 C15 C 0.720780440000 0.415325190000 0.403674730000 1.000000000000 C16 C 0.776142550000 0.592872320000 0.627487110000 1.000000000000 C17 C 0.817480290000 0.582103410000 0.466500490000 1.000000000000 C18 C 0.700239380000 0.421605550000 0.484221830000 1.000000000000 C19 C 0.797031600000 0.588013130000 0.547051920000 1.000000000000 C20 C 0.679669820000 0.427540920000 0.564808610000 1.000000000000 C21 C 0.659096290000 0.433190280000 0.645185770000 1.000000000000 N1 N 0.590484720000 0.355740960000 0.692624160000 1.000000000000 H1 H 0.908015920000 0.623317810000 0.268411210000 1.000000000000 H2 H 0.707321570000 0.349074240000 0.298735960000 1.000000000000 H3 H 0.776923320000 0.639899320000 0.734688490000 1.000000000000 H4 H 0.990789610000 0.766881090000 0.322944380000 1.000000000000 H5 H 0.588997580000 0.217405380000 0.383652430000 1.000000000000 H6 H 0.905171820000 0.786313940000 0.649581130000 1.000000000000 H7 H 0.577945950000 0.366625040000 0.758896490000 1.000000000000 H8 H 0.969970580000 0.773400060000 0.404230830000 1.000000000000 H9 H 0.568487800000 0.224010320000 0.464891220000 1.000000000000 H10 H 0.928952060000 0.785035020000 0.566468460000 1.000000000000 H11 H 0.949425640000 0.779495100000 0.485310250000 1.000000000000 H12 H 0.547817540000 0.230245140000 0.545998730000 1.000000000000 H13 H 0.526773100000 0.236241430000 0.627917160000 1.000000000000 #END data_mol7_opt_14-QR-14-1225-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.8091 _cell_length_b 5.8168 _cell_length_c 33.2609 _cell_angle_alpha 90.0 _cell_angle_beta 113.0176 _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 0.487432650000 0.368133310000 0.551667170000 1.000000000000 C2 C 0.401586100000 0.587274880000 0.550131570000 1.000000000000 C3 C 1.088589020000 0.421944560000 0.949243160000 1.000000000000 C4 C 0.587583170000 0.266051680000 0.590685090000 1.000000000000 C5 C 0.418595920000 0.697167250000 0.587660820000 1.000000000000 C6 C 1.076973990000 0.303590940000 0.913002210000 1.000000000000 C7 C 0.997550800000 0.640685480000 0.944067460000 1.000000000000 C8 C 0.710771200000 0.274581710000 0.671332290000 1.000000000000 C9 C 0.541986690000 0.704918630000 0.668310820000 1.000000000000 C10 C 0.956021400000 0.290380360000 0.832166740000 1.000000000000 C11 C 0.833522460000 0.282528800000 0.751755260000 1.000000000000 C12 C 0.664706830000 0.713138580000 0.748723130000 1.000000000000 C13 C 0.787040110000 0.721891360000 0.829075430000 1.000000000000 C14 C 0.609726220000 0.374534560000 0.631163710000 1.000000000000 C15 C 0.522485500000 0.597006370000 0.629605920000 1.000000000000 C16 C 0.974709170000 0.399273720000 0.870693250000 1.000000000000 C17 C 0.731822410000 0.382451250000 0.711059870000 1.000000000000 C18 C 0.644495420000 0.605163440000 0.709503790000 1.000000000000 C19 C 0.853682800000 0.390412540000 0.790975110000 1.000000000000 C20 C 0.766387140000 0.613352280000 0.789436120000 1.000000000000 C21 C 0.887810280000 0.621627590000 0.869149750000 1.000000000000 N1 N 0.902433610000 0.737190750000 0.906612550000 1.000000000000 H1 H 0.471894380000 0.283938300000 0.521356050000 1.000000000000 H2 H 0.322637600000 0.665196920000 0.518683870000 1.000000000000 H3 H 1.164724190000 0.354976480000 0.981794380000 1.000000000000 H4 H 0.652655130000 0.099993240000 0.591863870000 1.000000000000 H5 H 0.353620780000 0.863266440000 0.586509250000 1.000000000000 H6 H 1.143741480000 0.137547420000 0.915459240000 1.000000000000 H7 H 1.006966910000 0.735339280000 0.973088140000 1.000000000000 H8 H 0.775847970000 0.108408420000 0.672481650000 1.000000000000 H9 H 0.476875080000 0.871085850000 0.667128340000 1.000000000000 H10 H 1.021202660000 0.124102890000 0.833463500000 1.000000000000 H11 H 0.898591190000 0.116350230000 0.752927630000 1.000000000000 H12 H 0.599693720000 0.879269970000 0.747583830000 1.000000000000 H13 H 0.723540700000 0.887862680000 0.828814960000 1.000000000000 #END data_mol7_opt_14-QR-14-2864-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0717 _cell_length_b 3.8284 _cell_length_c 25.2083 _cell_angle_alpha 90.0 _cell_angle_beta 110.4601 _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 0.616066020000 0.593638730000 0.984287640000 1.000000000000 C2 C 0.650748960000 0.431086810000 0.944215230000 1.000000000000 C3 C 1.416003100000 0.571979540000 1.332618910000 1.000000000000 C4 C 0.676032490000 0.670782170000 1.037478050000 1.000000000000 C5 C 0.744275590000 0.351114190000 0.958623090000 1.000000000000 C6 C 1.323551880000 0.658089530000 1.320893680000 1.000000000000 C7 C 1.443312910000 0.409129660000 1.289405100000 1.000000000000 C8 C 0.837823760000 0.667742330000 1.108619370000 1.000000000000 C9 C 0.905956700000 0.348772760000 1.029886300000 1.000000000000 C10 C 1.160440340000 0.663669920000 1.250547150000 1.000000000000 C11 C 0.999126380000 0.665504170000 1.179604960000 1.000000000000 C12 C 1.067268340000 0.346221530000 1.100830600000 1.000000000000 C13 C 1.228569300000 0.343383620000 1.171610230000 1.000000000000 C14 C 0.775184730000 0.592008510000 1.054786510000 1.000000000000 C15 C 0.810414140000 0.427099000000 1.014089320000 1.000000000000 C16 C 1.255827180000 0.584806320000 1.265980680000 1.000000000000 C17 C 0.935405040000 0.589575150000 1.125332280000 1.000000000000 C18 C 0.970678760000 0.424484290000 1.084594670000 1.000000000000 C19 C 1.095717490000 0.587416020000 1.195841510000 1.000000000000 C20 C 1.131047290000 0.422044780000 1.155095920000 1.000000000000 C21 C 1.291013300000 0.419646550000 1.225367790000 1.000000000000 N1 N 1.385407390000 0.335618210000 1.238691920000 1.000000000000 H1 H 0.541324950000 0.654925640000 0.971833920000 1.000000000000 H2 H 0.601646210000 0.371999440000 0.902134290000 1.000000000000 H3 H 1.469255550000 0.623448880000 1.373691280000 1.000000000000 H4 H 0.649781650000 0.793963740000 1.067856630000 1.000000000000 H5 H 0.770574530000 0.227817640000 0.928274670000 1.000000000000 H6 H 1.299901320000 0.781685220000 1.352365240000 1.000000000000 H7 H 1.517311470000 0.340179100000 1.298828350000 1.000000000000 H8 H 0.811493320000 0.790999020000 1.138993050000 1.000000000000 H9 H 0.932217520000 0.225501030000 0.999486570000 1.000000000000 H10 H 1.134416040000 0.787214660000 1.281041330000 1.000000000000 H11 H 0.972849380000 0.788822530000 1.209991780000 1.000000000000 H12 H 1.093605620000 0.222957020000 1.070479280000 1.000000000000 H13 H 1.256612040000 0.220181180000 1.142092630000 1.000000000000 #END data_mol7_opt_29-QR-29-2069-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.5317 _cell_length_b 22.9964 _cell_length_c 8.177 _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 0.963130870000 0.954812050000 0.838633370000 1.000000000000 C2 C 1.044053860000 0.915411520000 0.951890650000 1.000000000000 C3 C 0.958352490000 0.572388650000 -0.192662090000 1.000000000000 C4 C 0.923234760000 0.937341990000 0.683796300000 1.000000000000 C5 C 1.082372660000 0.859813830000 0.906665570000 1.000000000000 C6 C 0.916933680000 0.628387300000 -0.155163250000 1.000000000000 C7 C 1.039573710000 0.536539970000 -0.070097260000 1.000000000000 C8 C 0.921599450000 0.860278580000 0.473237450000 1.000000000000 C9 C 1.080387670000 0.782873800000 0.695762370000 1.000000000000 C10 C 0.917328880000 0.706644900000 0.053176420000 1.000000000000 C11 C 0.919567370000 0.783473810000 0.263145090000 1.000000000000 C12 C 1.078513710000 0.706045610000 0.485787850000 1.000000000000 C13 C 1.076782730000 0.629156750000 0.276285280000 1.000000000000 C14 C 0.960841400000 0.879241470000 0.630027480000 1.000000000000 C15 C 1.042936080000 0.839223290000 0.745050320000 1.000000000000 C16 C 0.955051250000 0.650248320000 0.004935610000 1.000000000000 C17 C 0.958930490000 0.802966400000 0.421240400000 1.000000000000 C18 C 1.041115340000 0.762902350000 0.536377090000 1.000000000000 C19 C 0.956876940000 0.726616740000 0.212553970000 1.000000000000 C20 C 1.039202620000 0.686512040000 0.327711140000 1.000000000000 C21 C 1.037275870000 0.610292230000 0.119719000000 1.000000000000 N1 N 1.077612110000 0.553675970000 0.077559840000 1.000000000000 H1 H 0.933824420000 0.998854100000 0.877465330000 1.000000000000 H2 H 1.074675310000 0.930325440000 1.074458690000 1.000000000000 H3 H 0.931469500000 0.554328120000 -0.312518950000 1.000000000000 H4 H 0.861910780000 0.967183590000 0.597935070000 1.000000000000 H5 H 1.143754290000 0.829952760000 0.992438410000 1.000000000000 H6 H 0.855347190000 0.656970890000 -0.244264350000 1.000000000000 H7 H 1.072740320000 0.491733800000 -0.100221200000 1.000000000000 H8 H 0.860239410000 0.890170510000 0.387393610000 1.000000000000 H9 H 1.141756800000 0.753016870000 0.781683710000 1.000000000000 H10 H 0.855816160000 0.736385940000 -0.033025460000 1.000000000000 H11 H 0.858174740000 0.813336220000 0.177261320000 1.000000000000 H12 H 1.139877940000 0.676158270000 0.571567420000 1.000000000000 H13 H 1.138083420000 0.598491410000 0.359605350000 1.000000000000 #END data_mol7_opt_14-QR-14-268-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.1595 _cell_length_b 5.8551 _cell_length_c 9.1559 _cell_angle_alpha 90.0 _cell_angle_beta 109.7033 _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 0.051822420000 0.379819080000 0.622626610000 1.000000000000 C2 C 0.064342630000 0.598785670000 0.695049830000 1.000000000000 C3 C 0.439165100000 0.419127190000 0.308448770000 1.000000000000 C4 C 0.082930020000 0.276423210000 0.556701660000 1.000000000000 C5 C 0.107574040000 0.707196070000 0.699266790000 1.000000000000 C6 C 0.396610380000 0.302215300000 0.300271630000 1.000000000000 C7 C 0.448086430000 0.637820700000 0.383474530000 1.000000000000 C8 C 0.161292420000 0.282008880000 0.491902550000 1.000000000000 C9 C 0.185905880000 0.712005240000 0.634298410000 1.000000000000 C10 C 0.317641510000 0.291949880000 0.363054420000 1.000000000000 C11 C 0.239452830000 0.287024910000 0.427370790000 1.000000000000 C12 C 0.264058390000 0.717292920000 0.569785860000 1.000000000000 C13 C 0.342202160000 0.723116340000 0.505575220000 1.000000000000 C14 C 0.128921870000 0.383318660000 0.558013950000 1.000000000000 C15 C 0.141648820000 0.605614110000 0.631616750000 1.000000000000 C16 C 0.361816050000 0.399329920000 0.366344120000 1.000000000000 C17 C 0.206545240000 0.388321160000 0.493774380000 1.000000000000 C18 C 0.219288770000 0.610856640000 0.567451520000 1.000000000000 C19 C 0.284231670000 0.393371140000 0.429750860000 1.000000000000 C20 C 0.296990910000 0.616131970000 0.503407790000 1.000000000000 C21 C 0.374503120000 0.621503020000 0.439656540000 1.000000000000 N1 N 0.418053450000 0.735582460000 0.445877710000 1.000000000000 H1 H 0.017207900000 0.296817150000 0.620756720000 1.000000000000 H2 H 0.038973270000 0.677769880000 0.746671770000 1.000000000000 H3 H 0.466361750000 0.351050680000 0.259784050000 1.000000000000 H4 H 0.073457820000 0.110496880000 0.501812070000 1.000000000000 H5 H 0.117063420000 0.873161100000 0.754085870000 1.000000000000 H6 H 0.388423380000 0.136261790000 0.244580790000 1.000000000000 H7 H 0.482143660000 0.731319110000 0.389922850000 1.000000000000 H8 H 0.151783280000 0.115968790000 0.436994040000 1.000000000000 H9 H 0.195380190000 0.878040280000 0.689219780000 1.000000000000 H10 H 0.308295850000 0.125802790000 0.308133990000 1.000000000000 H11 H 0.229973300000 0.120979380000 0.372481630000 1.000000000000 H12 H 0.273569200000 0.883290320000 0.624644440000 1.000000000000 H13 H 0.352538130000 0.888920770000 0.559579950000 1.000000000000 #END data_mol7_opt_2-QR-2-5445-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.4591 _cell_length_b 11.8864 _cell_length_c 9.4115 _cell_angle_alpha 41.3155 _cell_angle_beta 40.6249 _cell_angle_gamma 51.837 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 0.349189060000 0.387298420000 0.730920580000 1.000000000000 C2 C 0.278168100000 0.487394700000 0.830370110000 1.000000000000 C3 C -0.432666770000 1.175641850000 0.030691620000 1.000000000000 C4 C 0.308618660000 0.413947760000 0.615112320000 1.000000000000 C5 C 0.168934270000 0.610943930000 0.810670180000 1.000000000000 C6 C -0.323097940000 1.050449440000 0.044468230000 1.000000000000 C7 C -0.496662040000 1.268262950000 0.136931450000 1.000000000000 C8 C 0.150727970000 0.572447980000 0.472348970000 1.000000000000 C9 C 0.011329750000 0.769168310000 0.667462630000 1.000000000000 C10 C -0.163484520000 0.888740160000 0.186238740000 1.000000000000 C11 C -0.006445060000 0.730510430000 0.329436410000 1.000000000000 C12 C -0.145941070000 0.927261150000 0.524777090000 1.000000000000 C13 C -0.303250100000 1.085567430000 0.382347860000 1.000000000000 C14 C 0.194199670000 0.542507830000 0.589405370000 1.000000000000 C15 C 0.122123920000 0.644206550000 0.690275000000 1.000000000000 C16 C -0.274220110000 1.013960120000 0.164027070000 1.000000000000 C17 C 0.038002870000 0.699408970000 0.447591830000 1.000000000000 C18 C -0.034158060000 0.801221750000 0.548566910000 1.000000000000 C19 C -0.118172860000 0.856582880000 0.305520810000 1.000000000000 C20 C -0.190470110000 0.958456460000 0.406654110000 1.000000000000 C21 C -0.346363840000 1.115393180000 0.265086370000 1.000000000000 N1 N -0.457348100000 1.241588050000 0.247888370000 1.000000000000 H1 H 0.435892370000 0.289711240000 0.748781920000 1.000000000000 H2 H 0.312303610000 0.463770750000 0.921899350000 1.000000000000 H3 H -0.472511850000 1.206852590000 -0.058374210000 1.000000000000 H4 H 0.362408000000 0.338130090000 0.539721710000 1.000000000000 H5 H 0.115058480000 0.686772610000 0.886097240000 1.000000000000 H6 H -0.271681910000 0.977349430000 -0.033533360000 1.000000000000 H7 H -0.584381230000 1.368396840000 0.125914020000 1.000000000000 H8 H 0.204610500000 0.496513750000 0.396968140000 1.000000000000 H9 H -0.042491400000 0.845023490000 0.742915330000 1.000000000000 H10 H -0.109801440000 0.813183100000 0.110382160000 1.000000000000 H11 H 0.047408540000 0.654657680000 0.253966510000 1.000000000000 H12 H -0.199838160000 1.003167370000 0.600152220000 1.000000000000 H13 H -0.358804270000 1.163016970000 0.456128800000 1.000000000000 #END data_mol7_opt_33-QR-33-70-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.5589 _cell_length_b 3.8946 _cell_length_c 26.1035 _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 0.841439070000 0.078949880000 0.868680030000 1.000000000000 C2 C 0.919359420000 -0.096465580000 0.894863400000 1.000000000000 C3 C 0.362785940000 0.099400940000 1.263706530000 1.000000000000 C4 C 0.757124320000 0.166469060000 0.893847170000 1.000000000000 C5 C 0.910458350000 -0.178515070000 0.945367920000 1.000000000000 C6 C 0.367079180000 0.188239750000 1.213368970000 1.000000000000 C7 C 0.444984900000 -0.076669430000 1.286236090000 1.000000000000 C8 C 0.659072000000 0.172142190000 0.973628660000 1.000000000000 C9 C 0.812170820000 -0.172107710000 1.025067530000 1.000000000000 C10 C 0.463451740000 0.185429800000 1.132707530000 1.000000000000 C11 C 0.561218370000 0.178595140000 1.053160770000 1.000000000000 C12 C 0.714390210000 -0.165976100000 1.104611140000 1.000000000000 C13 C 0.616904650000 -0.160177650000 1.184176140000 1.000000000000 C14 C 0.744051060000 0.086034180000 0.947055780000 1.000000000000 C15 C 0.823189770000 -0.091943140000 0.973651000000 1.000000000000 C16 C 0.453059020000 0.104635050000 1.184096370000 1.000000000000 C17 C 0.646784490000 0.092249110000 1.026047590000 1.000000000000 C18 C 0.726003430000 -0.085923010000 1.052674490000 1.000000000000 C19 C 0.549606660000 0.098713560000 1.105098540000 1.000000000000 C20 C 0.628847490000 -0.079741280000 1.131758070000 1.000000000000 C21 C 0.532031720000 -0.073557260000 1.210652140000 1.000000000000 N1 N 0.525228570000 -0.160010420000 1.261825430000 1.000000000000 H1 H 0.850234740000 0.141643920000 0.828474260000 1.000000000000 H2 H 0.985761420000 -0.163652470000 0.874013310000 1.000000000000 H3 H 0.298946130000 0.158425140000 1.287069520000 1.000000000000 H4 H 0.698061210000 0.299399590000 0.874021510000 1.000000000000 H5 H 0.969474280000 -0.311553030000 0.965215510000 1.000000000000 H6 H 0.306538530000 0.321699890000 1.194835100000 1.000000000000 H7 H 0.441478200000 -0.147791400000 1.326520030000 1.000000000000 H8 H 0.600003090000 0.305151850000 0.953758780000 1.000000000000 H9 H 0.871273320000 -0.305134380000 1.044902260000 1.000000000000 H10 H 0.404227050000 0.318734110000 1.112991650000 1.000000000000 H11 H 0.502136830000 0.311664890000 1.033319140000 1.000000000000 H12 H 0.773419520000 -0.298986870000 1.124481080000 1.000000000000 H13 H 0.674748430000 -0.293009430000 1.204872960000 1.000000000000 #END data_mol7_opt_14-QR-14-5603-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.835 _cell_length_b 7.8594 _cell_length_c 11.7199 _cell_angle_alpha 90.0 _cell_angle_beta 107.7286 _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 0.343962670000 0.801463340000 0.501259550000 1.000000000000 C2 C 0.327900530000 0.916765700000 0.402350230000 1.000000000000 C3 C -0.449183640000 0.761515740000 0.370323690000 1.000000000000 C4 C 0.275513050000 0.741291070000 0.537242340000 1.000000000000 C5 C 0.243910570000 0.968086390000 0.342597880000 1.000000000000 C6 C -0.366994400000 0.705595640000 0.433666760000 1.000000000000 C7 C -0.457955970000 0.877370980000 0.272793080000 1.000000000000 C8 C 0.114868400000 0.732070180000 0.511978340000 1.000000000000 C9 C 0.083318070000 0.958417020000 0.317623430000 1.000000000000 C10 C -0.205490760000 0.712690540000 0.461579440000 1.000000000000 C11 C -0.045312710000 0.722458540000 0.486842050000 1.000000000000 C12 C -0.076856370000 0.948986230000 0.292423410000 1.000000000000 C13 C -0.236967660000 0.939809390000 0.266940450000 1.000000000000 C14 C 0.185795350000 0.791359910000 0.477328770000 1.000000000000 C15 C 0.169477340000 0.908377760000 0.376857740000 1.000000000000 C16 C -0.291398490000 0.763211120000 0.401845630000 1.000000000000 C17 C 0.026677940000 0.781885470000 0.452447650000 1.000000000000 C18 C 0.010335840000 0.899030250000 0.351868860000 1.000000000000 C19 C -0.132506990000 0.772331800000 0.427382570000 1.000000000000 C20 C -0.148893330000 0.889629580000 0.326754310000 1.000000000000 C21 C -0.307706060000 0.880274350000 0.301599390000 1.000000000000 N1 N -0.392071500000 0.934534070000 0.239216060000 1.000000000000 H1 H 0.411394320000 0.762382650000 0.547411940000 1.000000000000 H2 H 0.383460990000 0.963023050000 0.375394180000 1.000000000000 H3 H -0.507925780000 0.720672460000 0.391784810000 1.000000000000 H4 H 0.287654040000 0.653914670000 0.612186370000 1.000000000000 H5 H 0.231719290000 1.055507410000 0.267672600000 1.000000000000 H6 H -0.357420510000 0.617888940000 0.508071730000 1.000000000000 H7 H -0.523753040000 0.922114690000 0.222168540000 1.000000000000 H8 H 0.127078460000 0.644641340000 0.586986820000 1.000000000000 H9 H 0.071175730000 1.045854180000 0.242635910000 1.000000000000 H10 H -0.193581060000 0.625115570000 0.536489970000 1.000000000000 H11 H -0.033152570000 0.635004600000 0.561817380000 1.000000000000 H12 H -0.089079450000 1.036404100000 0.217451610000 1.000000000000 H13 H -0.250911460000 1.027023920000 0.191855850000 1.000000000000 #END data_mol7_opt_2-QR-2-8793-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.1404 _cell_length_b 29.1514 _cell_length_c 6.0402 _cell_angle_alpha 110.4961 _cell_angle_beta 38.3605 _cell_angle_gamma 118.54380000000002 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 0.744761930000 0.953592530000 0.464603670000 1.000000000000 C2 C 0.620595880000 0.931979350000 0.754297340000 1.000000000000 C3 C 1.338271690000 0.560248620000 -1.169761590000 1.000000000000 C4 C 0.863154270000 0.926360050000 0.165113510000 1.000000000000 C5 C 0.618702160000 0.883826770000 0.735179210000 1.000000000000 C6 C 1.347174830000 0.608065150000 -1.167324210000 1.000000000000 C7 C 1.209251980000 0.542288110000 -0.865485480000 1.000000000000 C8 C 0.985483690000 0.846882070000 -0.169979760000 1.000000000000 C9 C 0.741290170000 0.804410910000 0.399209330000 1.000000000000 C10 C 1.228509680000 0.688351710000 -0.838547430000 1.000000000000 C11 C 1.107225200000 0.767630030000 -0.504421430000 1.000000000000 C12 C 0.863026020000 0.725156240000 0.065037050000 1.000000000000 C13 C 0.984207830000 0.645888020000 -0.268059910000 1.000000000000 C14 C 0.866640900000 0.875477570000 0.131556110000 1.000000000000 C15 C 0.740423640000 0.853518750000 0.425778800000 1.000000000000 C16 C 1.228258910000 0.639286060000 -0.862853210000 1.000000000000 C17 C 0.987858820000 0.796770040000 -0.200893290000 1.000000000000 C18 C 0.861515370000 0.774784650000 0.093628930000 1.000000000000 C19 C 1.108629860000 0.717995510000 -0.533008780000 1.000000000000 C20 C 0.982352670000 0.695985510000 -0.238397220000 1.000000000000 C21 C 1.102628690000 0.617374010000 -0.569239450000 1.000000000000 N1 N 1.097255930000 0.568666510000 -0.580569160000 1.000000000000 H1 H 0.743642380000 0.991991640000 0.486028580000 1.000000000000 H2 H 0.527798480000 0.954407240000 0.989893180000 1.000000000000 H3 H 1.426044860000 0.535524870000 -1.395405660000 1.000000000000 H4 H 0.957260750000 0.942722450000 -0.054466930000 1.000000000000 H5 H 0.524742560000 0.867445800000 0.954595200000 1.000000000000 H6 H 1.442736630000 0.623127310000 -1.391935220000 1.000000000000 H7 H 1.202315460000 0.504022890000 -0.867692530000 1.000000000000 H8 H 1.079620680000 0.863286500000 -0.389592710000 1.000000000000 H9 H 0.647131200000 0.788041980000 0.618935280000 1.000000000000 H10 H 1.322634610000 0.704594300000 -1.058688100000 1.000000000000 H11 H 1.201317550000 0.784004500000 -0.724073510000 1.000000000000 H12 H 0.768986140000 0.708752020000 0.284506730000 1.000000000000 H13 H 0.891777860000 0.628657590000 -0.052676620000 1.000000000000 #END data_mol7_opt_19-QR-19-4155-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 52.4338 _cell_length_b 5.7627 _cell_length_c 4.538 _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 0.475842390000 0.207201610000 0.863161130000 1.000000000000 C2 C 0.473149090000 -0.010791020000 1.011316380000 1.000000000000 C3 C 0.274210680000 -0.136911150000 -0.397877700000 1.000000000000 C4 C 0.457774450000 0.280779690000 0.668869800000 1.000000000000 C5 C 0.452470220000 -0.148073180000 0.960488520000 1.000000000000 C6 C 0.294384920000 0.007890520000 -0.357011650000 1.000000000000 C7 C 0.273388410000 -0.351845120000 -0.238630630000 1.000000000000 C8 C 0.416937370000 0.213362570000 0.411014970000 1.000000000000 C9 C 0.411636590000 -0.214713820000 0.702261160000 1.000000000000 C10 C 0.335448000000 0.080125220000 -0.102706620000 1.000000000000 C11 C 0.376199310000 0.146691950000 0.153966370000 1.000000000000 C12 C 0.370906420000 -0.281649440000 0.445293160000 1.000000000000 C13 C 0.330191240000 -0.349074020000 0.189002260000 1.000000000000 C14 C 0.435627260000 0.142753220000 0.607527930000 1.000000000000 C15 C 0.432885500000 -0.078553040000 0.758066100000 1.000000000000 C16 C 0.314261410000 -0.056886310000 -0.157051030000 1.000000000000 C17 C 0.395167690000 0.076497720000 0.351944550000 1.000000000000 C18 C 0.392421450000 -0.145050150000 0.502630370000 1.000000000000 C19 C 0.354678860000 0.010183650000 0.096696040000 1.000000000000 C20 C 0.351927340000 -0.211604180000 0.247339750000 1.000000000000 C21 C 0.311535170000 -0.278085020000 -0.007042730000 1.000000000000 N1 N 0.290790720000 -0.420988760000 -0.053767280000 1.000000000000 H1 H 0.492467040000 0.313519000000 0.907286090000 1.000000000000 H2 H 0.487789040000 -0.065740260000 1.164900190000 1.000000000000 H3 H 0.258812090000 -0.093720350000 -0.547359740000 1.000000000000 H4 H 0.459807430000 0.445956430000 0.556558270000 1.000000000000 H5 H 0.450428150000 -0.313310530000 1.072634690000 1.000000000000 H6 H 0.295749530000 0.172118910000 -0.473040670000 1.000000000000 H7 H 0.257240630000 -0.467677750000 -0.271536130000 1.000000000000 H8 H 0.418987550000 0.378675610000 0.298713870000 1.000000000000 H9 H 0.409604320000 -0.379996620000 0.814644610000 1.000000000000 H10 H 0.337412820000 0.245434780000 -0.215311200000 1.000000000000 H11 H 0.378234490000 0.311993480000 0.041654900000 1.000000000000 H12 H 0.368854230000 -0.446927930000 0.557486810000 1.000000000000 H13 H 0.327703760000 -0.514834170000 0.298109830000 1.000000000000 #END data_mol7_opt_14-QR-14-1864-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.8941 _cell_length_b 3.8328 _cell_length_c 37.1999 _cell_angle_alpha 90.0 _cell_angle_beta 52.2995 _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 0.038963380000 0.552546290000 0.197029030000 1.000000000000 C2 C -0.084601850000 0.389021780000 0.206342000000 1.000000000000 C3 C 0.576056320000 0.597650980000 -0.205973080000 1.000000000000 C4 C 0.151298870000 0.636593280000 0.153671190000 1.000000000000 C5 C -0.091852080000 0.315010830000 0.171999790000 1.000000000000 C6 C 0.589923780000 0.678044680000 -0.173248520000 1.000000000000 C7 C 0.447728280000 0.433218920000 -0.192981120000 1.000000000000 C8 C 0.261767260000 0.647106020000 0.071825360000 1.000000000000 C9 C 0.018993480000 0.326224410000 0.090127530000 1.000000000000 C10 C 0.482221840000 0.670060350000 -0.091406670000 1.000000000000 C11 C 0.372056400000 0.658382810000 -0.009800290000 1.000000000000 C12 C 0.129169230000 0.337185960000 0.008518800000 1.000000000000 C13 C 0.238910970000 0.347848490000 -0.073006370000 1.000000000000 C14 C 0.149025820000 0.564282390000 0.116276000000 1.000000000000 C15 C 0.023530360000 0.398385180000 0.125733020000 1.000000000000 C16 C 0.476791950000 0.597328080000 -0.126789280000 1.000000000000 C17 C 0.258673620000 0.575276270000 0.035179460000 1.000000000000 C18 C 0.133048980000 0.409197250000 0.044643130000 1.000000000000 C19 C 0.368176720000 0.586546040000 -0.045924880000 1.000000000000 C20 C 0.242504440000 0.420189270000 -0.036474250000 1.000000000000 C21 C 0.351544700000 0.431184970000 -0.117362060000 1.000000000000 N1 N 0.340985880000 0.353087930000 -0.151431120000 1.000000000000 H1 H 0.042255390000 0.609002930000 0.224929960000 1.000000000000 H2 H -0.172663750000 0.324385110000 0.241129100000 1.000000000000 H3 H 0.659407010000 0.654817620000 -0.241481830000 1.000000000000 H4 H 0.244952160000 0.760514380000 0.146598840000 1.000000000000 H5 H -0.185447850000 0.190979600000 0.179043040000 1.000000000000 H6 H 0.685215380000 0.802593370000 -0.181610150000 1.000000000000 H7 H 0.436731290000 0.368846590000 -0.219193050000 1.000000000000 H8 H 0.355446410000 0.771097710000 0.064778610000 1.000000000000 H9 H -0.074720870000 0.202212220000 0.097207190000 1.000000000000 H10 H 0.576070790000 0.794364290000 -0.098600500000 1.000000000000 H11 H 0.465744040000 0.782439780000 -0.016868780000 1.000000000000 H12 H 0.035546550000 0.213188470000 0.015552510000 1.000000000000 H13 H 0.146676590000 0.224062010000 -0.066876510000 1.000000000000 #END data_mol7_opt_19-QR-19-2139-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2607 _cell_length_b 49.7333 _cell_length_c 4.4119 _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 0.831054170000 0.774172610000 0.136194200000 1.000000000000 C2 C 0.620768970000 0.784072080000 0.198039040000 1.000000000000 C3 C 1.167768210000 0.970694770000 -1.442066320000 1.000000000000 C4 C 0.966422580000 0.788215720000 -0.046355020000 1.000000000000 C5 C 0.552714760000 0.807698750000 0.075458010000 1.000000000000 C6 C 1.245160900000 0.947269770000 -1.327011920000 1.000000000000 C7 C 0.954355930000 0.978765430000 -1.366224950000 1.000000000000 C8 C 1.037038930000 0.827930850000 -0.367569520000 1.000000000000 C9 C 0.624063450000 0.847387010000 -0.245830860000 1.000000000000 C10 C 1.178913690000 0.907162270000 -1.007259550000 1.000000000000 C11 C 1.107953340000 0.867538440000 -0.687611260000 1.000000000000 C12 C 0.694718660000 0.886993910000 -0.565883380000 1.000000000000 C13 C 0.764796400000 0.926606250000 -0.885436450000 1.000000000000 C14 C 0.902587580000 0.813213880000 -0.181083170000 1.000000000000 C15 C 0.689096440000 0.823273290000 -0.118177630000 1.000000000000 C16 C 1.112751760000 0.931252400000 -1.133728230000 1.000000000000 C17 C 0.973036470000 0.852547680000 -0.499238890000 1.000000000000 C18 C 0.759318300000 0.862619360000 -0.436282660000 1.000000000000 C19 C 1.043430430000 0.891917290000 -0.817118280000 1.000000000000 C20 C 0.829523530000 0.901999420000 -0.754297920000 1.000000000000 C21 C 0.899421240000 0.941286190000 -1.071286860000 1.000000000000 N1 N 0.825883960000 0.965168070000 -1.191991350000 1.000000000000 H1 H 0.881665520000 0.755317940000 0.236444770000 1.000000000000 H2 H 0.515826820000 0.772530970000 0.343908480000 1.000000000000 H3 H 1.263304900000 0.983342340000 -1.589065490000 1.000000000000 H4 H 1.125784280000 0.780721950000 -0.093274930000 1.000000000000 H5 H 0.393349510000 0.815200960000 0.122183480000 1.000000000000 H6 H 1.405718590000 0.940429270000 -1.378637860000 1.000000000000 H7 H 0.892505420000 0.997510850000 -1.458482920000 1.000000000000 H8 H 1.196482240000 0.820416460000 -0.414410550000 1.000000000000 H9 H 0.464595440000 0.854883530000 -0.198878880000 1.000000000000 H10 H 1.338579350000 0.899730890000 -1.054489790000 1.000000000000 H11 H 1.267418360000 0.860039520000 -0.734482560000 1.000000000000 H12 H 0.535329080000 0.894508050000 -0.519137180000 1.000000000000 H13 H 0.606426780000 0.934533540000 -0.842357800000 1.000000000000 #END data_mol7_opt_14-QR-14-239-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.3499 _cell_length_b 5.8903 _cell_length_c 15.5666 _cell_angle_alpha 90.0 _cell_angle_beta 92.8005 _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 0.595286880000 0.562890220000 0.701418780000 1.000000000000 C2 C 0.589461690000 0.344952930000 0.660805780000 1.000000000000 C3 C 1.374641150000 0.600792890000 0.586473800000 1.000000000000 C4 C 0.673171740000 0.673214380000 0.710369380000 1.000000000000 C5 C 0.661697730000 0.244465560000 0.630424210000 1.000000000000 C6 C 1.305053970000 0.709980010000 0.618178400000 1.000000000000 C7 C 1.361706850000 0.382423060000 0.547069410000 1.000000000000 C8 C 0.831319000000 0.683277010000 0.687667760000 1.000000000000 C9 C 0.819852680000 0.255300300000 0.607818590000 1.000000000000 C10 C 1.146656800000 0.704534070000 0.642179020000 1.000000000000 C11 C 0.989009330000 0.693861710000 0.664980520000 1.000000000000 C12 C 0.977525680000 0.265613150000 0.585127780000 1.000000000000 C13 C 1.135066980000 0.275381660000 0.562308020000 1.000000000000 C14 C 0.751211340000 0.574803770000 0.679466120000 1.000000000000 C15 C 0.745292620000 0.353553250000 0.638190000000 1.000000000000 C16 C 1.220841490000 0.605263280000 0.611590710000 1.000000000000 C17 C 0.907880940000 0.585300300000 0.657001980000 1.000000000000 C18 C 0.901962700000 0.363811540000 0.615681690000 1.000000000000 C19 C 1.064567630000 0.595752730000 0.634400290000 1.000000000000 C20 C 1.058687230000 0.374043520000 0.593078470000 1.000000000000 C21 C 1.214974140000 0.384137790000 0.570469980000 1.000000000000 N1 N 1.286997240000 0.278002600000 0.538982960000 1.000000000000 H1 H 0.536880670000 0.639520450000 0.725071670000 1.000000000000 H2 H 0.526752810000 0.260358550000 0.654463140000 1.000000000000 H3 H 1.439345310000 0.674758420000 0.590291430000 1.000000000000 H4 H 0.677615320000 0.838363670000 0.741138890000 1.000000000000 H5 H 0.657312560000 0.079283220000 0.599674740000 1.000000000000 H6 H 1.311981620000 0.875403110000 0.648459420000 1.000000000000 H7 H 1.417437290000 0.295109840000 0.521738410000 1.000000000000 H8 H 0.835706930000 0.848533710000 0.718470030000 1.000000000000 H9 H 0.815401040000 0.090042280000 0.577033480000 1.000000000000 H10 H 1.151322050000 0.869925240000 0.672879250000 1.000000000000 H11 H 0.993438790000 0.859128160000 0.695754760000 1.000000000000 H12 H 0.973160610000 0.100400920000 0.554346620000 1.000000000000 H13 H 1.132434440000 0.110531570000 0.531364280000 1.000000000000 #END data_mol7_opt_19-QR-19-6873-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.854 _cell_length_b 30.5756 _cell_length_c 7.7637 _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 0.251254210000 0.192650110000 0.063944920000 1.000000000000 C2 C 0.468356220000 0.198617210000 0.145568370000 1.000000000000 C3 C 0.558099370000 -0.201482030000 0.074570610000 1.000000000000 C4 C 0.174518680000 0.151796720000 0.024743420000 1.000000000000 C5 C 0.601622080000 0.163538260000 0.185418080000 1.000000000000 C6 C 0.417230270000 -0.167854000000 0.031380950000 1.000000000000 C7 C 0.772475350000 -0.191901850000 0.155781840000 1.000000000000 C8 C 0.234379520000 0.071802350000 0.025672170000 1.000000000000 C9 C 0.660712130000 0.083524560000 0.186155510000 1.000000000000 C10 C 0.352573890000 -0.087761590000 0.027962620000 1.000000000000 C11 C 0.293524700000 -0.007983320000 0.026698980000 1.000000000000 C12 C 0.720119940000 0.003755730000 0.187194200000 1.000000000000 C13 C 0.780021880000 -0.075943370000 0.188523340000 1.000000000000 C14 C 0.308261260000 0.113757180000 0.064013740000 1.000000000000 C15 C 0.528665420000 0.119813100000 0.146969450000 1.000000000000 C16 C 0.485487110000 -0.123854140000 0.067679920000 1.000000000000 C17 C 0.367036830000 0.034495800000 0.064883790000 1.000000000000 C18 C 0.587681250000 0.040554910000 0.147926350000 1.000000000000 C19 C 0.425874820000 -0.044785550000 0.066019940000 1.000000000000 C20 C 0.646754400000 -0.038738110000 0.149055070000 1.000000000000 C21 C 0.705776500000 -0.117812690000 0.150315350000 1.000000000000 N1 N 0.844646260000 -0.152711630000 0.192401780000 1.000000000000 H1 H 0.148160620000 0.221074170000 0.033521290000 1.000000000000 H2 H 0.525868180000 0.231456920000 0.175429420000 1.000000000000 H3 H 0.512200090000 -0.235199590000 0.049131270000 1.000000000000 H4 H 0.010015490000 0.147259970000 -0.037105080000 1.000000000000 H5 H 0.766181520000 0.168049320000 0.247210940000 1.000000000000 H6 H 0.253563330000 -0.173663420000 -0.030193230000 1.000000000000 H7 H 0.885157830000 -0.218832110000 0.190252390000 1.000000000000 H8 H 0.069743110000 0.067292550000 -0.036225490000 1.000000000000 H9 H 0.825321050000 0.088067250000 0.248037000000 1.000000000000 H10 H 0.187931650000 -0.092421250000 -0.033810830000 1.000000000000 H11 H 0.128898780000 -0.012516440000 -0.035154940000 1.000000000000 H12 H 0.884720290000 0.008254890000 0.249043930000 1.000000000000 H13 H 0.945020980000 -0.072320470000 0.250213600000 1.000000000000 #END data_mol7_opt_2-QR-2-10670-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.7948 _cell_length_b 16.257 _cell_length_c 9.9642 _cell_angle_alpha 118.1406 _cell_angle_beta 36.7057 _cell_angle_gamma 126.1236 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 0.722349280000 0.614007290000 0.503884270000 1.000000000000 C2 C 0.869513370000 0.605187360000 0.276043740000 1.000000000000 C3 C 0.648445210000 1.390738670000 0.695588090000 1.000000000000 C4 C 0.643447010000 0.693162620000 0.633910320000 1.000000000000 C5 C 0.932876460000 0.675776740000 0.185659280000 1.000000000000 C6 C 0.579201310000 1.322941320000 0.795567220000 1.000000000000 C7 C 0.796656980000 1.374905520000 0.465968800000 1.000000000000 C8 C 0.627158470000 0.850881410000 0.675336180000 1.000000000000 C9 C 0.915978310000 0.833493210000 0.227872770000 1.000000000000 C10 C 0.593073700000 1.165195000000 0.759024480000 1.000000000000 C11 C 0.610267060000 1.008087440000 0.717162390000 1.000000000000 C12 C 0.899352270000 0.990697060000 0.269428310000 1.000000000000 C13 C 0.883019270000 1.147743200000 0.310376280000 1.000000000000 C14 C 0.705037280000 0.769557710000 0.546817480000 1.000000000000 C15 C 0.854356070000 0.760579500000 0.315496350000 1.000000000000 C16 C 0.655258900000 1.237686880000 0.670240920000 1.000000000000 C17 C 0.688411130000 0.925778980000 0.588379750000 1.000000000000 C18 C 0.837892700000 0.916798500000 0.356811340000 1.000000000000 C19 C 0.671588060000 1.081964320000 0.629856420000 1.000000000000 C20 C 0.821298570000 1.073037690000 0.398081890000 1.000000000000 C21 C 0.804739350000 1.228819380000 0.439107450000 1.000000000000 N1 N 0.871808210000 1.299092500000 0.342785060000 1.000000000000 H1 H 0.674171210000 0.556855280000 0.572149180000 1.000000000000 H2 H 0.930292480000 0.541537970000 0.175776200000 1.000000000000 H3 H 0.594368310000 1.456150680000 0.785125400000 1.000000000000 H4 H 0.531923530000 0.699874720000 0.806569260000 1.000000000000 H5 H 1.044481880000 0.669137060000 0.012989460000 1.000000000000 H6 H 0.467069400000 1.332068610000 0.968944790000 1.000000000000 H7 H 0.852086640000 1.429218950000 0.386047300000 1.000000000000 H8 H 0.515572480000 0.857541030000 0.848097190000 1.000000000000 H9 H 1.027582400000 0.826773170000 0.055100450000 1.000000000000 H10 H 0.481229690000 1.172097830000 0.931950880000 1.000000000000 H11 H 0.498630200000 1.014778890000 0.889933680000 1.000000000000 H12 H 1.010935840000 0.984067510000 0.096723560000 1.000000000000 H13 H 0.994322730000 1.142860790000 0.138400380000 1.000000000000 #END data_mol7_opt_14-QR-14-6934-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.6909 _cell_length_b 3.908 _cell_length_c 31.7089 _cell_angle_alpha 90.0 _cell_angle_beta 48.3775 _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 0.859136930000 0.851930430000 0.764940290000 1.000000000000 C2 C 0.745877920000 1.029101140000 0.804645320000 1.000000000000 C3 C 0.745594520000 1.017253540000 0.418189380000 1.000000000000 C4 C 0.903637580000 0.780582720000 0.712133230000 1.000000000000 C5 C 0.680827080000 1.129321780000 0.790247080000 1.000000000000 C6 C 0.814749720000 0.910251910000 0.429954380000 1.000000000000 C7 C 0.633318820000 1.192291520000 0.461087000000 1.000000000000 C8 C 0.881833980000 0.811511850000 0.641380210000 1.000000000000 C9 C 0.659428900000 1.159816560000 0.719354870000 1.000000000000 C10 C 0.839001560000 0.873978200000 0.500061130000 1.000000000000 C11 C 0.860388430000 0.842515190000 0.570724560000 1.000000000000 C12 C 0.637842020000 1.190859130000 0.648756960000 1.000000000000 C13 C 0.615994110000 1.222495340000 0.578305520000 1.000000000000 C14 C 0.838682330000 0.880593770000 0.694846230000 1.000000000000 C15 C 0.723704150000 1.060639750000 0.735153150000 1.000000000000 C16 C 0.774260170000 0.974216990000 0.484593470000 1.000000000000 C17 C 0.817362160000 0.911097510000 0.624657990000 1.000000000000 C18 C 0.702258950000 1.091333730000 0.665005430000 1.000000000000 C19 C 0.796020910000 0.942139800000 0.554459200000 1.000000000000 C20 C 0.680793830000 1.122383450000 0.594831600000 1.000000000000 C21 C 0.659333290000 1.153623420000 0.524868350000 1.000000000000 N1 N 0.591360410000 1.258666730000 0.511520870000 1.000000000000 H1 H 0.909313510000 0.774809110000 0.777366780000 1.000000000000 H2 H 0.712265210000 1.082850940000 0.846445870000 1.000000000000 H3 H 0.773300690000 0.973455340000 0.377314320000 1.000000000000 H4 H 0.989458420000 0.646340000000 0.682032460000 1.000000000000 H5 H 0.594977520000 1.263466500000 0.820330960000 1.000000000000 H6 H 0.900294800000 0.777006570000 0.398709600000 1.000000000000 H7 H 0.578002030000 1.277739350000 0.451645240000 1.000000000000 H8 H 0.967720520000 0.677152940000 0.611285730000 1.000000000000 H9 H 0.573552280000 1.294131220000 0.749478040000 1.000000000000 H10 H 0.924914450000 0.739910650000 0.469815570000 1.000000000000 H11 H 0.946273900000 0.708250930000 0.540608320000 1.000000000000 H12 H 0.551974250000 1.325123390000 0.678835260000 1.000000000000 H13 H 0.530018030000 1.356741790000 0.607568930000 1.000000000000 #END data_mol7_opt_19-QR-19-6860-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.8344 _cell_length_b 7.8392 _cell_length_c 31.5145 _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 0.705318500000 0.447727930000 0.149470890000 1.000000000000 C2 C 0.486629020000 0.365870850000 0.146250060000 1.000000000000 C3 C 0.689194970000 0.687345490000 -0.232519020000 1.000000000000 C4 C 0.811100030000 0.510698330000 0.114277310000 1.000000000000 C5 C 0.380768730000 0.349715880000 0.107945520000 1.000000000000 C6 C 0.803786670000 0.707370750000 -0.195269680000 1.000000000000 C7 C 0.470937360000 0.603058080000 -0.232249440000 1.000000000000 C8 C 0.810572910000 0.559987880000 0.036837930000 1.000000000000 C9 C 0.380912140000 0.399351770000 0.030521540000 1.000000000000 C10 C 0.809772990000 0.659249410000 -0.117560500000 1.000000000000 C11 C 0.810272380000 0.609525850000 -0.040369760000 1.000000000000 C12 C 0.380435340000 0.448729920000 -0.046683060000 1.000000000000 C13 C 0.379323910000 0.497924920000 -0.123840300000 1.000000000000 C14 C 0.706907540000 0.496997060000 0.073177960000 1.000000000000 C15 C 0.484795900000 0.413950090000 0.069908380000 1.000000000000 C16 C 0.704719820000 0.644266490000 -0.156795150000 1.000000000000 C17 C 0.706757620000 0.546110840000 -0.003526700000 1.000000000000 C18 C 0.484409200000 0.462974770000 -0.006803090000 1.000000000000 C19 C 0.706295880000 0.595365600000 -0.080247020000 1.000000000000 C20 C 0.483820920000 0.512103510000 -0.083545960000 1.000000000000 C21 C 0.483024350000 0.561112250000 -0.160079840000 1.000000000000 N1 N 0.371369010000 0.542893480000 -0.198440380000 1.000000000000 H1 H 0.786201060000 0.459129540000 0.180311450000 1.000000000000 H2 H 0.405835450000 0.316658360000 0.174707020000 1.000000000000 H3 H 0.758770620000 0.733450990000 -0.262262270000 1.000000000000 H4 H 0.976813570000 0.572738870000 0.116703510000 1.000000000000 H5 H 0.215092670000 0.287637350000 0.105491380000 1.000000000000 H6 H 0.969284050000 0.770413450000 -0.194063950000 1.000000000000 H7 H 0.379370690000 0.587026430000 -0.262076050000 1.000000000000 H8 H 0.976405820000 0.622047500000 0.039294660000 1.000000000000 H9 H 0.215097980000 0.337264260000 0.028096450000 1.000000000000 H10 H 0.975544470000 0.721540210000 -0.115240340000 1.000000000000 H11 H 0.976062920000 0.671629250000 -0.037934300000 1.000000000000 H12 H 0.214679740000 0.386673720000 -0.049149000000 1.000000000000 H13 H 0.213896030000 0.436455450000 -0.127145750000 1.000000000000 #END data_mol7_opt_14-QR-14-2104-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.8845 _cell_length_b 5.8622 _cell_length_c 20.0118 _cell_angle_alpha 90.0 _cell_angle_beta 91.8204 _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 0.888802920000 0.246235920000 0.231512690000 1.000000000000 C2 C 0.867752950000 0.463511470000 0.200915070000 1.000000000000 C3 C 0.075371760000 0.526828020000 0.577858150000 1.000000000000 C4 C 0.820926250000 0.166888430000 0.279908870000 1.000000000000 C5 C 0.779481450000 0.594333510000 0.219681320000 1.000000000000 C6 C 0.162025320000 0.388314710000 0.561415470000 1.000000000000 C7 C 0.061902750000 0.741617690000 0.544185310000 1.000000000000 C8 C 0.656326250000 0.221422880000 0.350587100000 1.000000000000 C9 C 0.614921060000 0.648096820000 0.290435370000 1.000000000000 C10 C 0.327832880000 0.328995090000 0.491426810000 1.000000000000 C11 C 0.492118560000 0.275256520000 0.421047820000 1.000000000000 C12 C 0.450741940000 0.702193810000 0.360878040000 1.000000000000 C13 C 0.286588640000 0.756789140000 0.431168230000 1.000000000000 C14 C 0.726813640000 0.297991850000 0.301481020000 1.000000000000 C15 C 0.705403650000 0.518572190000 0.270390980000 1.000000000000 C16 C 0.237537890000 0.459398450000 0.511131630000 1.000000000000 C17 C 0.563744220000 0.351490560000 0.371526230000 1.000000000000 C18 C 0.542305330000 0.572311110000 0.340406460000 1.000000000000 C19 C 0.400528360000 0.405050640000 0.441505080000 1.000000000000 C20 C 0.379067390000 0.626105220000 0.410398550000 1.000000000000 C21 C 0.216225400000 0.679862830000 0.480155480000 1.000000000000 N1 N 0.127412460000 0.816295120000 0.498067840000 1.000000000000 H1 H 0.959567750000 0.145117670000 0.215727720000 1.000000000000 H2 H 0.922987180000 0.523127120000 0.162524620000 1.000000000000 H3 H 0.016536180000 0.478756010000 0.615654220000 1.000000000000 H4 H 0.836845060000 0.002252740000 0.303107160000 1.000000000000 H5 H 0.763531730000 0.759023630000 0.196523500000 1.000000000000 H6 H 0.175223380000 0.224431030000 0.585655810000 1.000000000000 H7 H -0.007444990000 0.852413630000 0.557389740000 1.000000000000 H8 H 0.672320360000 0.056655890000 0.373776760000 1.000000000000 H9 H 0.599000900000 0.812838510000 0.267221620000 1.000000000000 H10 H 0.343470720000 0.164212590000 0.514709880000 1.000000000000 H11 H 0.508047530000 0.110498530000 0.444244310000 1.000000000000 H12 H 0.434745180000 0.866924060000 0.337712860000 1.000000000000 H13 H 0.268857120000 0.921859950000 0.408830330000 1.000000000000 #END data_mol7_opt_14-QR-14-3214-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.1004 _cell_length_b 18.9274 _cell_length_c 12.8082 _cell_angle_alpha 90.0 _cell_angle_beta 28.1595 _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 0.075788330000 0.745863550000 0.309022040000 1.000000000000 C2 C -0.055265000000 0.751102320000 0.323189980000 1.000000000000 C3 C 1.580420200000 1.124886530000 -1.319979230000 1.000000000000 C4 C 0.284987960000 0.779693780000 0.145115520000 1.000000000000 C5 C 0.027071210000 0.790027640000 0.173066460000 1.000000000000 C6 C 1.508027560000 1.086875210000 -1.175550790000 1.000000000000 C7 C 1.435839170000 1.126547600000 -1.291126420000 1.000000000000 C8 C 0.591852050000 0.856397740000 -0.185634570000 1.000000000000 C9 C 0.334305720000 0.866741610000 -0.157657220000 1.000000000000 C10 C 1.203756170000 1.009612170000 -0.844698070000 1.000000000000 C11 C 0.897916240000 0.932968890000 -0.515279010000 1.000000000000 C12 C 0.640250380000 0.943282560000 -0.487308110000 1.000000000000 C13 C 0.945581070000 1.019811490000 -0.816633290000 1.000000000000 C14 C 0.379505730000 0.821380370000 -0.017147380000 1.000000000000 C15 C 0.246386170000 0.826728870000 -0.002707550000 1.000000000000 C16 C 1.290287340000 1.049536670000 -0.998772770000 1.000000000000 C17 C 0.683688850000 0.897400660000 -0.344737210000 1.000000000000 C18 C 0.550440870000 0.902757310000 -0.330297500000 1.000000000000 C19 C 0.987704900000 0.973519380000 -0.672236880000 1.000000000000 C20 C 0.854471980000 0.978870210000 -0.657920310000 1.000000000000 C21 C 1.157528010000 1.054807930000 -0.984580000000 1.000000000000 N1 N 1.236263050000 1.093882600000 -1.134144630000 1.000000000000 H1 H 0.006629030000 0.714584280000 0.430477950000 1.000000000000 H2 H -0.221292160000 0.723666850000 0.455063350000 1.000000000000 H3 H 1.744136140000 1.153820940000 -1.455739390000 1.000000000000 H4 H 0.384351420000 0.775739480000 0.134319710000 1.000000000000 H5 H -0.072150010000 0.793986860000 0.183705270000 1.000000000000 H6 H 1.612061250000 1.084229130000 -1.191390060000 1.000000000000 H7 H 1.493937830000 1.156960270000 -1.406831350000 1.000000000000 H8 H 0.691173640000 0.852409780000 -0.196318590000 1.000000000000 H9 H 0.234872410000 0.870693330000 -0.146847400000 1.000000000000 H10 H 1.303562960000 1.005813490000 -0.855879260000 1.000000000000 H11 H 0.997289810000 0.929017200000 -0.526026700000 1.000000000000 H12 H 0.541019280000 0.947268680000 -0.476688350000 1.000000000000 H13 H 0.849903270000 1.024601900000 -0.809677120000 1.000000000000 #END data_mol7_opt_14-QR-14-276-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.3531 _cell_length_b 5.915 _cell_length_c 15.4153 _cell_angle_alpha 90.0 _cell_angle_beta 90.3415 _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 0.882566770000 0.607430680000 0.913143390000 1.000000000000 C2 C 0.877922340000 0.389560400000 0.953332230000 1.000000000000 C3 C 0.096851740000 0.564427020000 0.798464420000 1.000000000000 C4 C 0.809240250000 0.709938020000 0.882299720000 1.000000000000 C5 C 0.800100990000 0.281320580000 0.961412150000 1.000000000000 C6 C 0.172443660000 0.681115930000 0.788369210000 1.000000000000 C7 C 0.099429200000 0.346868880000 0.839546950000 1.000000000000 C8 C 0.649974000000 0.703595600000 0.858437490000 1.000000000000 C9 C 0.640847630000 0.275749420000 0.937456820000 1.000000000000 C10 C 0.332312400000 0.692127220000 0.811070060000 1.000000000000 C11 C 0.491142410000 0.697817930000 0.834693240000 1.000000000000 C12 C 0.482035600000 0.269702800000 0.913720800000 1.000000000000 C13 C 0.323315070000 0.263122390000 0.890145000000 1.000000000000 C14 C 0.725652110000 0.603176620000 0.889208700000 1.000000000000 C15 C 0.720926560000 0.381992840000 0.930053410000 1.000000000000 C16 C 0.252536290000 0.584899280000 0.818787180000 1.000000000000 C17 C 0.567874390000 0.597419760000 0.865545610000 1.000000000000 C18 C 0.563137300000 0.375997140000 0.906432040000 1.000000000000 C19 C 0.410035050000 0.591611980000 0.842008420000 1.000000000000 C20 C 0.405264540000 0.369966230000 0.882885310000 1.000000000000 C21 C 0.247811500000 0.363840920000 0.859469330000 1.000000000000 N1 N 0.169911480000 0.249959020000 0.868658980000 1.000000000000 H1 H 0.945255110000 0.690316480000 0.907475440000 1.000000000000 H2 H 0.937184770000 0.311272390000 0.977346430000 1.000000000000 H3 H 0.034997040000 0.631845270000 0.776272770000 1.000000000000 H4 H 0.812729470000 0.875033430000 0.851842910000 1.000000000000 H5 H 0.796562960000 0.116187370000 0.991833080000 1.000000000000 H6 H 0.173385460000 0.846221750000 0.757663150000 1.000000000000 H7 H 0.038907850000 0.253549390000 0.847574590000 1.000000000000 H8 H 0.653525870000 0.868804590000 0.827965550000 1.000000000000 H9 H 0.637362540000 0.110546000000 0.967930730000 1.000000000000 H10 H 0.335562430000 0.857438930000 0.780615580000 1.000000000000 H11 H 0.494644970000 0.863031460000 0.804236060000 1.000000000000 H12 H 0.478468210000 0.104536640000 0.944166080000 1.000000000000 H13 H 0.318027760000 0.098140750000 0.920247070000 1.000000000000 #END data_mol7_opt_2-QR-2-2290-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.8095 _cell_length_b 28.2757 _cell_length_c 6.0499 _cell_angle_alpha 36.9415 _cell_angle_beta 130.7367 _cell_angle_gamma 137.1303 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 0.239427290000 0.612025250000 0.871089750000 1.000000000000 C2 C 0.293578350000 0.592966190000 1.212687800000 1.000000000000 C3 C 1.213340260000 1.403733200000 -0.670502070000 1.000000000000 C4 C 0.306384930000 0.697562870000 0.555170790000 1.000000000000 C5 C 0.413006400000 0.660058730000 1.227330150000 1.000000000000 C6 C 1.094627090000 1.339840670000 -0.703554720000 1.000000000000 C7 C 1.258245830000 1.377428860000 -0.315089030000 1.000000000000 C8 C 0.502968550000 0.858342440000 0.238386210000 1.000000000000 C9 C 0.609490920000 0.820897880000 0.909467050000 1.000000000000 C10 C 0.895593760000 1.179047450000 -0.394110450000 1.000000000000 C11 C 0.699170110000 1.018706890000 -0.077984000000 1.000000000000 C12 C 0.805647830000 0.981223650000 0.593444560000 1.000000000000 C13 C 1.001892240000 1.141387890000 0.278596660000 1.000000000000 C14 C 0.432575660000 0.770660120000 0.555628550000 1.000000000000 C15 C 0.487645290000 0.751311080000 0.902528830000 1.000000000000 C16 C 1.017431280000 1.248201020000 -0.384738470000 1.000000000000 C17 C 0.627337920000 0.929977070000 0.241164590000 1.000000000000 C18 C 0.682472510000 0.910613990000 0.588422430000 1.000000000000 C19 C 0.822410650000 1.089321750000 -0.072994030000 1.000000000000 C20 C 0.877553830000 1.069978900000 0.274426600000 1.000000000000 C21 C 1.072225250000 1.228897120000 -0.038424890000 1.000000000000 N1 N 1.193115380000 1.295439470000 -0.014677640000 1.000000000000 H1 H 0.144237610000 0.557502240000 0.866323320000 1.000000000000 H2 H 0.238347360000 0.524345360000 1.460507120000 1.000000000000 H3 H 1.274500670000 1.473752660000 -0.905601400000 1.000000000000 H4 H 0.265391080000 0.712035420000 0.296261320000 1.000000000000 H5 H 0.454005800000 0.645639710000 1.486102400000 1.000000000000 H6 H 1.057024930000 1.356861540000 -0.967285560000 1.000000000000 H7 H 1.353205690000 1.428602930000 -0.288893390000 1.000000000000 H8 H 0.461866220000 0.872764720000 -0.020587790000 1.000000000000 H9 H 0.650496870000 0.806410210000 1.168548500000 1.000000000000 H10 H 0.854987910000 1.193767460000 -0.653636000000 1.000000000000 H11 H 0.658168660000 1.033174250000 -0.337001740000 1.000000000000 H12 H 0.846730980000 0.966825510000 0.852272850000 1.000000000000 H13 H 1.044974580000 1.128762410000 0.533490780000 1.000000000000 #END data_mol7_opt_33-QR-33-208-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 49.0801 _cell_length_b 6.264 _cell_length_c 4.4705 _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 0.225352860000 0.088929790000 0.155148150000 1.000000000000 C2 C 0.215321060000 -0.121691140000 0.213070120000 1.000000000000 C3 C 0.029457430000 0.419876030000 -1.453503890000 1.000000000000 C4 C 0.211435970000 0.223908790000 -0.028394040000 1.000000000000 C5 C 0.191692180000 -0.190459950000 0.085697500000 1.000000000000 C6 C 0.052892420000 0.497979560000 -1.333590240000 1.000000000000 C7 C 0.021250080000 0.206182510000 -1.381293290000 1.000000000000 C8 C 0.171850780000 0.293360850000 -0.355714370000 1.000000000000 C9 C 0.152133920000 -0.120274870000 -0.241687440000 1.000000000000 C10 C 0.092875550000 0.432910930000 -1.007598470000 1.000000000000 C11 C 0.132371830000 0.363113470000 -0.681848430000 1.000000000000 C12 C 0.112655850000 -0.050781260000 -0.567832500000 1.000000000000 C13 C 0.073171560000 0.018134390000 -0.893487510000 1.000000000000 C14 C 0.186441280000 0.159319290000 -0.168106570000 1.000000000000 C15 C 0.176247140000 -0.054513190000 -0.109187690000 1.000000000000 C16 C 0.068784380000 0.366020410000 -1.138925780000 1.000000000000 C17 C 0.147235920000 0.228614820000 -0.492308070000 1.000000000000 C18 C 0.137029370000 0.014554900000 -0.433342910000 1.000000000000 C19 C 0.107993710000 0.297853740000 -0.816246540000 1.000000000000 C20 C 0.097776990000 0.083604980000 -0.757418640000 1.000000000000 C21 C 0.058617100000 0.152350000000 -1.080457670000 1.000000000000 N1 N 0.034729030000 0.078089160000 -1.206058780000 1.000000000000 H1 H 0.244206350000 0.140110500000 0.259181860000 1.000000000000 H2 H 0.226763480000 -0.226311750000 0.359825120000 1.000000000000 H3 H 0.016902370000 0.515055600000 -1.601688390000 1.000000000000 H4 H 0.219030040000 0.383524670000 -0.072342600000 1.000000000000 H5 H 0.184089990000 -0.350079460000 0.129452010000 1.000000000000 H6 H 0.059834110000 0.658771580000 -1.382352920000 1.000000000000 H7 H 0.002497010000 0.143763360000 -1.477437090000 1.000000000000 H8 H 0.179465520000 0.453058970000 -0.399579460000 1.000000000000 H9 H 0.144537060000 -0.279997130000 -0.197708180000 1.000000000000 H10 H 0.100406880000 0.592828610000 -1.051869150000 1.000000000000 H11 H 0.139970940000 0.522832750000 -0.725747420000 1.000000000000 H12 H 0.105041540000 -0.210425540000 -0.524060790000 1.000000000000 H13 H 0.065145970000 -0.140501820000 -0.853441870000 1.000000000000 #END data_mol7_opt_4-QR-4-2855-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.9439 _cell_length_b 26.0033 _cell_length_c 4.4453 _cell_angle_alpha 90.0 _cell_angle_beta 59.7943 _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 0.666733250000 0.732889890000 0.190598520000 1.000000000000 C2 C 0.894853340000 0.729774180000 0.103923010000 1.000000000000 C3 C 0.921153380000 0.346546910000 -1.521740560000 1.000000000000 C4 C 0.579494870000 0.697275150000 0.067882680000 1.000000000000 C5 C 1.028297360000 0.691132650000 -0.102502050000 1.000000000000 C6 C 0.779473000000 0.384144450000 -1.317383630000 1.000000000000 C7 C 1.146949930000 0.347024600000 -1.593198670000 1.000000000000 C8 C 0.628524280000 0.619012950000 -0.278854370000 1.000000000000 C9 C 1.076540400000 0.612867680000 -0.448800850000 1.000000000000 C10 C 0.725266800000 0.462812370000 -0.968762170000 1.000000000000 C11 C 0.676913130000 0.540928710000 -0.624017110000 1.000000000000 C12 C 1.125185660000 0.534803010000 -0.794142770000 1.000000000000 C13 C 1.174380950000 0.456770210000 -1.139347040000 1.000000000000 C14 C 0.712941090000 0.655803020000 -0.150457640000 1.000000000000 C15 C 0.944552190000 0.652623570000 -0.238344450000 1.000000000000 C16 C 0.858232600000 0.423181790000 -1.178682750000 1.000000000000 C17 C 0.760994720000 0.578256130000 -0.493559250000 1.000000000000 C18 C 0.992857080000 0.575070410000 -0.581558700000 1.000000000000 C19 C 0.809169040000 0.500648230000 -0.836459440000 1.000000000000 C20 C 1.041253870000 0.497456450000 -0.924738900000 1.000000000000 C21 C 1.089656290000 0.420036900000 -1.266912970000 1.000000000000 N1 N 1.229022150000 0.381319990000 -1.475318030000 1.000000000000 H1 H 0.563735560000 0.763993020000 0.355457700000 1.000000000000 H2 H 0.960589020000 0.758589370000 0.204544270000 1.000000000000 H3 H 0.867504440000 0.316370940000 -1.631264050000 1.000000000000 H4 H 0.406641250000 0.699620860000 0.133502440000 1.000000000000 H5 H 1.201188990000 0.688771360000 -0.168339390000 1.000000000000 H6 H 0.607349530000 0.385201640000 -1.256841340000 1.000000000000 H7 H 1.260259760000 0.316931690000 -1.756874620000 1.000000000000 H8 H 0.455534200000 0.621390750000 -0.213069340000 1.000000000000 H9 H 1.249503830000 0.610524510000 -0.514460340000 1.000000000000 H10 H 0.552284440000 0.465021890000 -0.903358330000 1.000000000000 H11 H 0.503940960000 0.543276660000 -0.558271790000 1.000000000000 H12 H 1.298128690000 0.532421670000 -0.859991490000 1.000000000000 H13 H 1.347574510000 0.453553880000 -1.208957470000 1.000000000000 #END data_mol7_opt_19-QR-19-5022-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.1397 _cell_length_b 30.1792 _cell_length_c 5.8713 _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 0.324448780000 0.831479430000 0.338554560000 1.000000000000 C2 C 0.249936160000 0.838669790000 0.556348380000 1.000000000000 C3 C 0.811594740000 1.213230120000 0.344080020000 1.000000000000 C4 C 0.407658390000 0.864714200000 0.232194200000 1.000000000000 C5 C 0.261119150000 0.878852690000 0.660762550000 1.000000000000 C6 C 0.804762980000 1.173949580000 0.230938640000 1.000000000000 C7 C 0.732401330000 1.216943060000 0.561542240000 1.000000000000 C8 C 0.507080110000 0.942070760000 0.230585240000 1.000000000000 C9 C 0.360855990000 0.956177160000 0.658485250000 1.000000000000 C10 C 0.706242710000 1.096258780000 0.227121100000 1.000000000000 C11 C 0.606578780000 1.019177670000 0.228754810000 1.000000000000 C12 C 0.460201760000 1.033288290000 0.656831140000 1.000000000000 C13 C 0.559344290000 1.110359510000 0.655810000000 1.000000000000 C14 C 0.423062380000 0.907657010000 0.334869520000 1.000000000000 C15 C 0.347468920000 0.914954040000 0.556070900000 1.000000000000 C16 C 0.719166420000 1.137343790000 0.330703680000 1.000000000000 C17 C 0.521816000000 0.984266060000 0.332903970000 1.000000000000 C18 C 0.446143700000 0.991574320000 0.554341080000 1.000000000000 C19 C 0.620715230000 1.060884980000 0.331246980000 1.000000000000 C20 C 0.544939320000 1.068222260000 0.552810140000 1.000000000000 C21 C 0.643479820000 1.144660970000 0.551491880000 1.000000000000 N1 N 0.652768200000 1.184999410000 0.661677310000 1.000000000000 H1 H 0.313940800000 0.799202660000 0.258819840000 1.000000000000 H2 H 0.184250510000 0.811715800000 0.637628240000 1.000000000000 H3 H 0.875256210000 1.241655540000 0.273938700000 1.000000000000 H4 H 0.464142780000 0.859279900000 0.067158950000 1.000000000000 H5 H 0.204617630000 0.884317430000 0.825760180000 1.000000000000 H6 H 0.863028780000 1.169724270000 0.066083040000 1.000000000000 H7 H 0.737873910000 1.248395840000 0.651948760000 1.000000000000 H8 H 0.563561320000 0.936604120000 0.065431930000 1.000000000000 H9 H 0.304326740000 0.961612550000 0.823620870000 1.000000000000 H10 H 0.763036230000 1.090921990000 0.062024110000 1.000000000000 H11 H 0.663116140000 1.013730890000 0.063642810000 1.000000000000 H12 H 0.403729740000 1.038764200000 0.821907390000 1.000000000000 H13 H 0.503998400000 1.116671430000 0.820537100000 1.000000000000 #END data_mol7_opt_14-QR-14-5577-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.9501 _cell_length_b 3.8264 _cell_length_c 60.2094 _cell_angle_alpha 90.0 _cell_angle_beta 96.84630000000001 _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 0.698513480000 0.172083710000 0.272091390000 1.000000000000 C2 C 0.916140310000 0.333867820000 0.276612930000 1.000000000000 C3 C 0.510023000000 0.230465020000 0.471354380000 1.000000000000 C4 C 0.573843860000 0.097962470000 0.289056250000 1.000000000000 C5 C 1.001984400000 0.416436520000 0.297950110000 1.000000000000 C6 C 0.415024260000 0.141384010000 0.450454050000 1.000000000000 C7 C 0.729456250000 0.391074000000 0.474052580000 1.000000000000 C8 C 0.533240270000 0.107356140000 0.329417540000 1.000000000000 C9 C 0.960612070000 0.425455430000 0.338294340000 1.000000000000 C10 C 0.451091790000 0.126999670000 0.409883620000 1.000000000000 C11 C 0.492205740000 0.116937360000 0.369654140000 1.000000000000 C12 C 0.919851170000 0.435055140000 0.378531910000 1.000000000000 C13 C 0.879656300000 0.445229520000 0.418752770000 1.000000000000 C14 C 0.656501610000 0.179659200000 0.311828060000 1.000000000000 C15 C 0.877437690000 0.344088350000 0.316419190000 1.000000000000 C16 C 0.535349540000 0.209411200000 0.431694150000 1.000000000000 C17 C 0.615752630000 0.188872830000 0.351801100000 1.000000000000 C18 C 0.836925290000 0.353474340000 0.356398860000 1.000000000000 C19 C 0.575043520000 0.198627500000 0.391785540000 1.000000000000 C20 C 0.796428080000 0.363211710000 0.396396990000 1.000000000000 C21 C 0.756152140000 0.373193820000 0.436288620000 1.000000000000 N1 N 0.847647720000 0.460199260000 0.457729930000 1.000000000000 H1 H 0.633692400000 0.108893390000 0.254968280000 1.000000000000 H2 H 1.012313120000 0.390161800000 0.262834170000 1.000000000000 H3 H 0.424021860000 0.183063300000 0.485948050000 1.000000000000 H4 H 0.408924140000 -0.024624530000 0.285637520000 1.000000000000 H5 H 1.166925800000 0.538912550000 0.301383140000 1.000000000000 H6 H 0.249351060000 0.019474660000 0.447673150000 1.000000000000 H7 H 0.805407410000 0.462177230000 0.490785810000 1.000000000000 H8 H 0.368224640000 -0.015331460000 0.325981370000 1.000000000000 H9 H 1.125641380000 0.548107170000 0.341713820000 1.000000000000 H10 H 0.285888500000 0.004579810000 0.406518880000 1.000000000000 H11 H 0.327172290000 -0.005659220000 0.366229460000 1.000000000000 H12 H 1.084818290000 0.557647120000 0.381971970000 1.000000000000 H13 H 1.043928540000 0.567584050000 0.422626300000 1.000000000000 #END data_mol7_opt_14-QR-14-8637-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.9399 _cell_length_b 3.8046 _cell_length_c 60.181 _cell_angle_alpha 90.0 _cell_angle_beta 83.5212 _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 0.501265460000 0.284755890000 0.529248370000 1.000000000000 C2 C 0.720067820000 0.125928870000 0.524624500000 1.000000000000 C3 C 0.700294280000 0.191165080000 0.728461740000 1.000000000000 C4 C 0.413043540000 0.353145170000 0.550689470000 1.000000000000 C5 C 0.843591720000 0.040808490000 0.541589960000 1.000000000000 C6 C 0.568605500000 0.282049580000 0.712295800000 1.000000000000 C7 C 0.917003860000 0.032690390000 0.722017230000 1.000000000000 C8 C 0.450676530000 0.335467270000 0.591146030000 1.000000000000 C9 C 0.880548780000 0.023819000000 0.582060230000 1.000000000000 C10 C 0.525438030000 0.302207980000 0.671837250000 1.000000000000 C11 C 0.487965880000 0.318631570000 0.631495610000 1.000000000000 C12 C 0.918013940000 0.006673960000 0.622400890000 1.000000000000 C13 C 0.956084700000 -0.010735870000 0.662700730000 1.000000000000 C14 C 0.536249150000 0.268662150000 0.569164350000 1.000000000000 C15 C 0.758472430000 0.107536490000 0.564469510000 1.000000000000 C16 C 0.648599310000 0.218005720000 0.689318650000 1.000000000000 C17 C 0.573151710000 0.251722790000 0.609251460000 1.000000000000 C18 C 0.795613550000 0.090419200000 0.604553280000 1.000000000000 C19 C 0.610365480000 0.235061850000 0.649343860000 1.000000000000 C20 C 0.832966050000 0.073475750000 0.644651580000 1.000000000000 C21 C 0.870423070000 0.056617630000 0.684636940000 1.000000000000 N1 N 0.999727920000 -0.032453730000 0.701467570000 1.000000000000 H1 H 0.406131190000 0.350273930000 0.515464870000 1.000000000000 H2 H 0.786696750000 0.073825600000 0.507421460000 1.000000000000 H3 H 0.645417190000 0.235630790000 0.746022680000 1.000000000000 H4 H 0.247251290000 0.473501450000 0.554200870000 1.000000000000 H5 H 1.009361850000 -0.079669070000 0.538092540000 1.000000000000 H6 H 0.403605430000 0.402594590000 0.716446260000 1.000000000000 H7 H 1.022263580000 -0.040087300000 0.734965540000 1.000000000000 H8 H 0.284751220000 0.455902060000 0.594644750000 1.000000000000 H9 H 1.046440670000 -0.096625270000 0.578545170000 1.000000000000 H10 H 0.359635130000 0.422906860000 0.675409650000 1.000000000000 H11 H 0.322091720000 0.439125020000 0.635005330000 1.000000000000 H12 H 1.083867650000 -0.113772040000 0.618908450000 1.000000000000 H13 H 1.122016950000 -0.131285400000 0.659654640000 1.000000000000 #END data_mol7_opt_4-QR-4-4477-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.5558 _cell_length_b 4.4729 _cell_length_c 6.2714 _cell_angle_alpha 90.0 _cell_angle_beta 93.7595 _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 0.548987080000 0.136486670000 0.800705730000 1.000000000000 C2 C 0.569224570000 0.079141640000 1.016138340000 1.000000000000 C3 C 0.940991600000 1.744701800000 0.564971790000 1.000000000000 C4 C 0.576756200000 0.319703940000 0.672521610000 1.000000000000 C5 C 0.616585880000 0.206747630000 1.096360570000 1.000000000000 C6 C 0.894011800000 1.624530470000 0.475511210000 1.000000000000 C7 C 0.957578100000 1.673071850000 0.782589400000 1.000000000000 C8 C 0.655967830000 0.646928900000 0.622309320000 1.000000000000 C9 C 0.695743080000 0.534035290000 1.045402610000 1.000000000000 C10 C 0.814000070000 1.298620950000 0.521146310000 1.000000000000 C11 C 0.734966600000 0.972966800000 0.571745710000 1.000000000000 C12 C 0.774740230000 0.860084810000 0.995097290000 1.000000000000 C13 C 0.853750330000 1.185645920000 0.945372990000 1.000000000000 C14 C 0.626849280000 0.459641910000 0.749228960000 1.000000000000 C15 C 0.647414120000 0.401308890000 0.967951230000 1.000000000000 C16 C 0.862285730000 1.430177970000 0.599715900000 1.000000000000 C17 C 0.705300540000 0.783747700000 0.698989080000 1.000000000000 C18 C 0.725890370000 0.725369050000 0.917944740000 1.000000000000 C19 C 0.783825640000 1.107590990000 0.648824280000 1.000000000000 C20 C 0.804435980000 1.049350010000 0.867973470000 1.000000000000 C21 C 0.882796630000 1.372294960000 0.818262460000 1.000000000000 N1 N 0.930680850000 1.498144600000 0.904101330000 1.000000000000 H1 H 0.511200150000 0.032276500000 0.740385430000 1.000000000000 H2 H 0.546388320000 -0.067363080000 1.115173700000 1.000000000000 H3 H 0.966062530000 1.892663760000 0.475915910000 1.000000000000 H4 H 0.561436310000 0.363215300000 0.509263380000 1.000000000000 H5 H 0.631922000000 0.163430320000 1.259626220000 1.000000000000 H6 H 0.879997390000 1.672854590000 0.311394650000 1.000000000000 H7 H 0.995172060000 1.769421590000 0.854096500000 1.000000000000 H8 H 0.640606510000 0.690356490000 0.458958810000 1.000000000000 H9 H 0.711068620000 0.490493550000 1.208768550000 1.000000000000 H10 H 0.798805610000 1.342453890000 0.357617200000 1.000000000000 H11 H 0.719636530000 1.016428340000 0.408381730000 1.000000000000 H12 H 0.790100660000 0.816750420000 1.158393700000 1.000000000000 H13 H 0.869933510000 1.146035780000 1.107861140000 1.000000000000 #END