data_mol9b_opt_4-QR-4-3248-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.2592 _cell_length_b 5.5834 _cell_length_c 26.0501 _cell_angle_alpha 90.0 _cell_angle_beta 125.9183 _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 0.071024530000 0.427528140000 0.957578000000 1.000000000000 C2 C -0.101240760000 0.690565950000 0.875387220000 1.000000000000 C3 C 0.034491290000 0.548795660000 0.850619950000 1.000000000000 C4 C 0.129694490000 0.491531310000 0.776125320000 1.000000000000 C5 C 0.219674310000 0.440939200000 0.701035100000 1.000000000000 C6 C 0.304876530000 0.396517050000 0.624726370000 1.000000000000 C7 C 0.266292440000 0.483464120000 0.568224550000 1.000000000000 C8 C 0.537613150000 0.163742210000 0.566805050000 1.000000000000 C9 C 0.592086220000 0.060689060000 0.619719950000 1.000000000000 C10 C 0.476322250000 0.174181180000 0.651472480000 1.000000000000 C11 C 0.515372870000 0.088348010000 0.705440620000 1.000000000000 C12 C 0.388346540000 0.218893400000 0.731857850000 1.000000000000 C13 C 0.298670340000 0.269418610000 0.806793860000 1.000000000000 C14 C 0.328517270000 0.193836510000 0.861779700000 1.000000000000 C15 C 0.197450380000 0.331586120000 0.884768280000 1.000000000000 C16 C 0.209822670000 0.276784300000 0.939852140000 1.000000000000 N1 N -0.085219140000 0.634986650000 0.925606210000 1.000000000000 N2 N 0.002037090000 0.625164590000 0.799008430000 1.000000000000 N3 N 0.094469920000 0.571780270000 0.723967700000 1.000000000000 N4 N 0.182786660000 0.523557040000 0.648184210000 1.000000000000 N5 N 0.374804040000 0.375289620000 0.540686000000 1.000000000000 N6 N 0.424736200000 0.137328720000 0.784120970000 1.000000000000 H1 H 0.076787510000 0.390515370000 0.999110050000 1.000000000000 H2 H -0.223618110000 0.853430730000 0.849806630000 1.000000000000 H3 H 0.137688910000 0.650113390000 0.548108990000 1.000000000000 H4 H 0.622498310000 0.081690730000 0.541778690000 1.000000000000 H5 H 0.721761220000 -0.105838870000 0.638011240000 1.000000000000 H6 H 0.640600150000 -0.076408310000 0.728397370000 1.000000000000 H7 H 0.454219860000 0.029002450000 0.884519420000 1.000000000000 H8 H 0.329274640000 0.116258350000 0.966916000000 1.000000000000 #END data_mol9b_opt_19-QR-19-1700-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 42.0663 _cell_length_b 5.5643 _cell_length_c 5.3092 _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 0.284010920000 0.446588900000 0.962470960000 1.000000000000 C2 C 0.283926410000 0.128847130000 1.239298820000 1.000000000000 C3 C 0.312383990000 0.214113250000 1.363471150000 1.000000000000 C4 C 0.350449390000 0.168202520000 1.668896170000 1.000000000000 C5 C 0.387908750000 0.116073270000 1.975449300000 1.000000000000 C6 C 0.425037900000 0.057427500000 2.285684460000 1.000000000000 C7 C 0.437094780000 -0.084148710000 2.493299400000 1.000000000000 C8 C 0.478758450000 0.176094730000 2.557856070000 1.000000000000 C9 C 0.470251250000 0.326397160000 2.367408230000 1.000000000000 C10 C 0.442600850000 0.272932150000 2.220804140000 1.000000000000 C11 C 0.431422950000 0.410470660000 2.023010730000 1.000000000000 C12 C 0.403757770000 0.336415140000 1.894379430000 1.000000000000 C13 C 0.366389030000 0.388379940000 1.588450850000 1.000000000000 C14 C 0.353487550000 0.518766950000 1.384740630000 1.000000000000 C15 C 0.326297890000 0.434552530000 1.268351610000 1.000000000000 C16 C 0.310706150000 0.548002800000 1.060424680000 1.000000000000 N1 N 0.270432280000 0.236882950000 1.050770840000 1.000000000000 N2 N 0.323815100000 0.087254900000 1.553681890000 1.000000000000 N3 N 0.361627810000 0.037453530000 1.860555230000 1.000000000000 N4 N 0.399056950000 -0.017463950000 2.169414680000 1.000000000000 N5 N 0.462311500000 -0.029770170000 2.622241910000 1.000000000000 N6 N 0.392719450000 0.468352510000 1.702546720000 1.000000000000 H1 H 0.271711240000 0.528584780000 0.804905510000 1.000000000000 H2 H 0.273462350000 -0.036377950000 1.310522930000 1.000000000000 H3 H 0.423941500000 -0.245737430000 2.542198530000 1.000000000000 H4 H 0.499588950000 0.212187920000 2.672039670000 1.000000000000 H5 H 0.484144460000 0.485607750000 2.325707960000 1.000000000000 H6 H 0.443162880000 0.574047380000 1.962516670000 1.000000000000 H7 H 0.365360460000 0.682087730000 1.325123010000 1.000000000000 H8 H 0.320256320000 0.713162620000 0.982898020000 1.000000000000 #END data_mol9b_opt_2-QR-2-793-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.9859 _cell_length_b 14.0296 _cell_length_c 7.6445 _cell_angle_alpha 115.4423 _cell_angle_beta 47.1513 _cell_angle_gamma 101.2674 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 0.486125390000 0.643412330000 0.520623480000 1.000000000000 C2 C 0.506163000000 0.640218910000 0.201826160000 1.000000000000 C3 C 0.423639460000 0.752213790000 0.343305390000 1.000000000000 C4 C 0.323100540000 0.900499970000 0.372320970000 1.000000000000 C5 C 0.224566700000 1.046344410000 0.393947400000 1.000000000000 C6 C 0.127447150000 1.190909880000 0.408227450000 1.000000000000 C7 C 0.103507360000 1.236724400000 0.290048800000 1.000000000000 C8 C -0.025381850000 1.402145080000 0.632433300000 1.000000000000 C9 C -0.011612380000 1.370285740000 0.766338460000 1.000000000000 C10 C 0.066625390000 1.261661230000 0.658500770000 1.000000000000 C11 C 0.088493140000 1.219284030000 0.774271190000 1.000000000000 C12 C 0.168091820000 1.110439540000 0.645702540000 1.000000000000 C13 C 0.266332880000 0.964911930000 0.624172080000 1.000000000000 C14 C 0.293273260000 0.915702590000 0.729452250000 1.000000000000 C15 C 0.372235460000 0.808637850000 0.591602250000 1.000000000000 C16 C 0.407444530000 0.748707220000 0.674731040000 1.000000000000 N1 N 0.536030520000 0.588445470000 0.283634020000 1.000000000000 N2 N 0.400409300000 0.795671000000 0.238756940000 1.000000000000 N3 N 0.300728710000 0.942890670000 0.263474840000 1.000000000000 N4 N 0.202481880000 1.088611530000 0.282200670000 1.000000000000 N5 N 0.031861410000 1.335873880000 0.393949230000 1.000000000000 N6 N 0.189966440000 1.068580180000 0.756078140000 1.000000000000 H1 H 0.514334360000 0.596046870000 0.578727530000 1.000000000000 H2 H 0.544853390000 0.597831420000 0.015556150000 1.000000000000 H3 H 0.149123260000 1.183768730000 0.102343730000 1.000000000000 H4 H -0.084029340000 1.483960090000 0.709429960000 1.000000000000 H5 H -0.059103370000 1.426102170000 0.953137030000 1.000000000000 H6 H 0.046589740000 1.266734770000 0.961187100000 1.000000000000 H7 H 0.250921080000 0.963605690000 0.916523310000 1.000000000000 H8 H 0.371244800000 0.787526650000 0.859127720000 1.000000000000 #END data_mol9b_opt_14-QR-14-3232-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.2645 _cell_length_b 5.5935 _cell_length_c 52.7293 _cell_angle_alpha 90.0 _cell_angle_beta 126.71220000000001 _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 0.567368070000 0.823313380000 0.228871700000 1.000000000000 C2 C 0.391034740000 0.560867850000 0.187901350000 1.000000000000 C3 C 0.525412420000 0.702899560000 0.175672440000 1.000000000000 C4 C 0.616300350000 0.761019470000 0.138664850000 1.000000000000 C5 C 0.701840840000 0.812513950000 0.101351400000 1.000000000000 C6 C 0.782950650000 0.857661570000 0.063456190000 1.000000000000 C7 C 0.741318570000 0.771246560000 0.035327940000 1.000000000000 C8 C 1.013725930000 1.090487730000 0.034881030000 1.000000000000 C9 C 1.071068790000 1.193038060000 0.061236920000 1.000000000000 C10 C 0.956591500000 1.079423070000 0.076923860000 1.000000000000 C11 C 0.998781300000 1.164644610000 0.103807430000 1.000000000000 C12 C 0.872912110000 1.033953560000 0.116843750000 1.000000000000 C13 C 0.787460370000 0.982621510000 0.154066930000 1.000000000000 C14 C 0.820325700000 1.057661060000 0.181438810000 1.000000000000 C15 C 0.690317560000 0.919758450000 0.192772880000 1.000000000000 C16 C 0.705414170000 0.974150820000 0.220161870000 1.000000000000 N1 N 0.409573480000 0.616059290000 0.212876820000 1.000000000000 N2 N 0.489899990000 0.627141760000 0.149962320000 1.000000000000 N3 N 0.577739180000 0.681499780000 0.112664660000 1.000000000000 N4 N 0.661695410000 0.730578840000 0.075013040000 1.000000000000 N5 N 0.848929320000 0.879430770000 0.021742630000 1.000000000000 N6 N 0.912487390000 1.114859450000 0.142886740000 1.000000000000 H1 H 0.575063560000 0.860072310000 0.249511930000 1.000000000000 H2 H 0.267439050000 0.398156710000 0.175107130000 1.000000000000 H3 H 0.611259060000 0.604940570000 0.025212210000 1.000000000000 H4 H 1.097703660000 1.172586660000 0.022519930000 1.000000000000 H5 H 1.202049000000 1.359264000000 0.070442520000 1.000000000000 H6 H 1.125618530000 1.329029890000 0.115334060000 1.000000000000 H7 H 0.947251010000 1.222297160000 0.192832800000 1.000000000000 H8 H 0.826187820000 1.134498040000 0.233693420000 1.000000000000 #END data_mol9b_opt_14-QR-14-905-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.374 _cell_length_b 30.9529 _cell_length_c 10.4331 _cell_angle_alpha 90.0 _cell_angle_beta 160.1311 _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 0.524585670000 0.489589760000 0.803346990000 1.000000000000 C2 C 0.265262880000 0.533628930000 0.388274000000 1.000000000000 C3 C 0.388679470000 0.572269520000 0.578001380000 1.000000000000 C4 C 0.423107500000 0.646161880000 0.622847350000 1.000000000000 C5 C 0.451277080000 0.719834880000 0.657885600000 1.000000000000 C6 C 0.473669430000 0.793864440000 0.683585760000 1.000000000000 C7 C 0.380938840000 0.834931480000 0.531925310000 1.000000000000 C8 C 0.672613150000 0.872792220000 0.986749710000 1.000000000000 C9 C 0.779186850000 0.836811950000 1.159585890000 1.000000000000 C10 C 0.683071880000 0.795144450000 1.013521160000 1.000000000000 C11 C 0.774261640000 0.756218410000 1.162375020000 1.000000000000 C12 C 0.661378280000 0.717400280000 0.989413230000 1.000000000000 C13 C 0.633163030000 0.643892460000 0.954369360000 1.000000000000 C14 C 0.715185110000 0.602886460000 1.089102420000 1.000000000000 C15 C 0.594945410000 0.566331530000 0.904201820000 1.000000000000 C16 C 0.657935670000 0.522879280000 1.009349460000 1.000000000000 N1 N 0.327824970000 0.494655780000 0.492140250000 1.000000000000 N2 N 0.306666370000 0.610156520000 0.443782350000 1.000000000000 N3 N 0.337341270000 0.684118980000 0.482803000000 1.000000000000 N4 N 0.363224870000 0.758136250000 0.514139880000 1.000000000000 N5 N 0.473258740000 0.872168130000 0.672510170000 1.000000000000 N6 N 0.748316540000 0.679512630000 1.131364620000 1.000000000000 H1 H 0.568109690000 0.456344300000 0.876477380000 1.000000000000 H2 H 0.110690590000 0.538038500000 0.143728050000 1.000000000000 H3 H 0.224032880000 0.834016790000 0.284615750000 1.000000000000 H4 H 0.741655100000 0.904774930000 1.091347120000 1.000000000000 H5 H 0.935530910000 0.839365340000 1.405818070000 1.000000000000 H6 H 0.930116450000 0.754349240000 1.408387520000 1.000000000000 H7 H 0.870931950000 0.601255300000 1.335073460000 1.000000000000 H8 H 0.810735110000 0.516859360000 1.251297360000 1.000000000000 #END data_mol9b_opt_33-QR-33-636-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.1758 _cell_length_b 30.2934 _cell_length_c 3.9833 _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 0.217579160000 0.985800180000 0.645312850000 1.000000000000 C2 C 0.369436940000 1.029614270000 0.377679660000 1.000000000000 C3 C 0.305073760000 1.069622120000 0.488522840000 1.000000000000 C4 C 0.295294980000 1.145230290000 0.501945830000 1.000000000000 C5 C 0.288968450000 1.220586560000 0.509266530000 1.000000000000 C6 C 0.286119410000 1.296281190000 0.510793330000 1.000000000000 C7 C 0.343695700000 1.337803070000 0.408071710000 1.000000000000 C8 C 0.185077600000 1.377764810000 0.684840940000 1.000000000000 C9 C 0.120388520000 1.341498990000 0.799786490000 1.000000000000 C10 C 0.168798620000 1.298521940000 0.716678270000 1.000000000000 C11 C 0.112470330000 1.259179470000 0.817285940000 1.000000000000 C12 C 0.170758870000 1.219037290000 0.716869920000 1.000000000000 C13 C 0.177042690000 1.143849480000 0.709460830000 1.000000000000 C14 C 0.125522180000 1.102342170000 0.801617700000 1.000000000000 C15 C 0.188285170000 1.064478250000 0.693327540000 1.000000000000 C16 C 0.147020190000 1.020388120000 0.767421060000 1.000000000000 N1 N 0.329026230000 0.990096050000 0.450108760000 1.000000000000 N2 N 0.356082080000 1.107944500000 0.397242260000 1.000000000000 N3 N 0.348315540000 1.183607520000 0.406952120000 1.000000000000 N4 N 0.343371190000 1.259305150000 0.411924460000 1.000000000000 N5 N 0.296907120000 1.376238670000 0.488668820000 1.000000000000 N6 N 0.117019650000 1.180736190000 0.813000570000 1.000000000000 H1 H 0.188582870000 0.952045870000 0.697403730000 1.000000000000 H2 H 0.457055590000 1.033427890000 0.224210740000 1.000000000000 H3 H 0.431694570000 1.336169440000 0.253786870000 1.000000000000 H4 H 0.150632810000 1.410731570000 0.743969260000 1.000000000000 H5 H 0.032898550000 1.344803430000 0.953064090000 1.000000000000 H6 H 0.024696950000 1.257965680000 0.971307390000 1.000000000000 H7 H 0.037676990000 1.101370950000 0.955471190000 1.000000000000 H8 H 0.060197340000 1.014922190000 0.919590090000 1.000000000000 #END data_mol9b_opt_2-QR-2-2367-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.6823 _cell_length_b 18.4499 _cell_length_c 11.0039 _cell_angle_alpha 54.0971 _cell_angle_beta 165.0091 _cell_angle_gamma 132.8893 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 0.905478420000 0.602856470000 0.835859530000 1.000000000000 C2 C 1.208442880000 0.766851800000 1.051365550000 1.000000000000 C3 C 1.100045850000 0.813243490000 0.928000220000 1.000000000000 C4 C 1.107210880000 0.957868950000 0.870940930000 1.000000000000 C5 C 1.120811790000 1.103755450000 0.819398430000 1.000000000000 C6 C 1.141228550000 1.252073460000 0.773424180000 1.000000000000 C7 C 1.264554890000 1.363541150000 0.841383000000 1.000000000000 C8 C 0.977737340000 1.361831380000 0.570309150000 1.000000000000 C9 C 0.842721190000 1.257141780000 0.488271040000 1.000000000000 C10 C 0.919742710000 1.196762410000 0.587831320000 1.000000000000 C11 C 0.799584960000 1.090237630000 0.520795550000 1.000000000000 C12 C 0.896344160000 1.040493290000 0.634472390000 1.000000000000 C13 C 0.882666150000 0.894922580000 0.685717960000 1.000000000000 C14 C 0.770840350000 0.786565740000 0.627328030000 1.000000000000 C15 C 0.876882680000 0.743605380000 0.746863810000 1.000000000000 C16 C 0.783543390000 0.635365480000 0.705850830000 1.000000000000 N1 N 1.118296700000 0.668091630000 1.009228740000 1.000000000000 N2 N 1.209756880000 0.915042400000 0.987181810000 1.000000000000 N3 N 1.220691340000 1.060805900000 0.933097730000 1.000000000000 N4 N 1.237059480000 1.208069130000 0.883623260000 1.000000000000 N5 N 1.189100260000 1.415757160000 0.746973010000 1.000000000000 N6 N 0.781486420000 0.937344300000 0.571037330000 1.000000000000 H1 H 0.838909910000 0.521314290000 0.808471370000 1.000000000000 H2 H 1.375913900000 0.819001750000 1.187444230000 1.000000000000 H3 H 1.430751110000 1.405117570000 0.980693440000 1.000000000000 H4 H 0.923785300000 1.409514030000 0.498253440000 1.000000000000 H5 H 0.678046040000 1.219131380000 0.348811600000 1.000000000000 H6 H 0.632845460000 1.043142100000 0.383402030000 1.000000000000 H7 H 0.603950020000 0.739921220000 0.489438810000 1.000000000000 H8 H 0.617023870000 0.580350980000 0.571947520000 1.000000000000 #END data_mol9b_opt_14-QR-14-4301-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.6341 _cell_length_b 6.5214 _cell_length_c 28.0376 _cell_angle_alpha 90.0 _cell_angle_beta 66.3574 _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 0.547134320000 0.057796670000 0.570629900000 1.000000000000 C2 C 0.851566040000 0.048262760000 0.568267640000 1.000000000000 C3 C 0.781063810000 0.052487620000 0.624463600000 1.000000000000 C4 C 0.839935280000 0.053516810000 0.698496750000 1.000000000000 C5 C 0.904504770000 0.054361380000 0.771296340000 1.000000000000 C6 C 0.975280750000 0.054835300000 0.843431950000 1.000000000000 C7 C 1.115642150000 0.051371670000 0.865999460000 1.000000000000 C8 C 0.882977530000 0.061101290000 0.949297270000 1.000000000000 C9 C 0.735655160000 0.065028750000 0.933727180000 1.000000000000 C10 C 0.775909700000 0.061962330000 0.879301810000 1.000000000000 C11 C 0.639813340000 0.065271640000 0.858438200000 1.000000000000 C12 C 0.699822780000 0.061535200000 0.803850290000 1.000000000000 C13 C 0.635399520000 0.060770470000 0.731213210000 1.000000000000 C14 C 0.505436770000 0.063833040000 0.706920640000 1.000000000000 C15 C 0.575384470000 0.059791570000 0.653196400000 1.000000000000 C16 C 0.460521210000 0.062308060000 0.623509820000 1.000000000000 N1 N 0.742726410000 0.050723260000 0.542645160000 1.000000000000 N2 N 0.907018080000 0.049526720000 0.645893640000 1.000000000000 N3 N 0.969460810000 0.050521430000 0.719389750000 1.000000000000 N4 N 1.036715810000 0.051237200000 0.792118350000 1.000000000000 N5 N 1.073592120000 0.054258970000 0.915686480000 1.000000000000 N6 N 0.569178320000 0.064634200000 0.783229200000 1.000000000000 H1 H 0.463682790000 0.059603570000 0.547151640000 1.000000000000 H2 H 1.005768700000 0.042694210000 0.546678340000 1.000000000000 H3 H 1.265183680000 0.045954470000 0.839146840000 1.000000000000 H4 H 0.856688110000 0.063241070000 0.990277370000 1.000000000000 H5 H 0.588670660000 0.070439940000 0.962005510000 1.000000000000 H6 H 0.487812160000 0.070662970000 0.882543330000 1.000000000000 H7 H 0.353647780000 0.069368890000 0.731259510000 1.000000000000 H8 H 0.306027240000 0.067811190000 0.643314600000 1.000000000000 #END data_mol9b_opt_2-QR-2-13888-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.1254 _cell_length_b 7.0775 _cell_length_c 13.9734 _cell_angle_alpha 88.325 _cell_angle_beta 147.1052 _cell_angle_gamma 100.6523 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 0.458369970000 0.277568370000 0.896063520000 1.000000000000 C2 C 0.185421180000 0.308054340000 0.601264150000 1.000000000000 C3 C 0.177145040000 0.129114130000 0.545883010000 1.000000000000 C4 C 0.028793700000 -0.094978010000 0.323392040000 1.000000000000 C5 C -0.123112370000 -0.314807720000 0.098033690000 1.000000000000 C6 C -0.279901210000 -0.532190420000 -0.131998090000 1.000000000000 C7 C -0.436083780000 -0.591164580000 -0.320468480000 1.000000000000 C8 C -0.332528750000 -0.866419430000 -0.276347910000 1.000000000000 C9 C -0.179028830000 -0.829591000000 -0.096566350000 1.000000000000 C10 C -0.145495720000 -0.658346210000 -0.015275280000 1.000000000000 C11 C 0.004572120000 -0.604351540000 0.165188160000 1.000000000000 C12 C 0.020368970000 -0.431125320000 0.227359430000 1.000000000000 C13 C 0.171989380000 -0.211747400000 0.452228690000 1.000000000000 C14 C 0.320949850000 -0.146660840000 0.634280010000 1.000000000000 C15 C 0.326607850000 0.024640960000 0.684731280000 1.000000000000 C16 C 0.468892820000 0.107596620000 0.863910380000 1.000000000000 N1 N 0.317013040000 0.378908150000 0.765472520000 1.000000000000 N2 N 0.035553200000 0.072603920000 0.374159720000 1.000000000000 N3 N -0.115277810000 -0.149509820000 0.149361950000 1.000000000000 N4 N -0.269557670000 -0.368937060000 -0.078494380000 1.000000000000 N5 N -0.461947010000 -0.747942390000 -0.389474220000 1.000000000000 N6 N 0.165147430000 -0.377489180000 0.401900320000 1.000000000000 H1 H 0.564231840000 0.343761480000 1.030496500000 1.000000000000 H2 H 0.073362120000 0.386482310000 0.497253490000 1.000000000000 H3 H -0.537015890000 -0.496736960000 -0.408149360000 1.000000000000 H4 H -0.361454160000 -0.995075570000 -0.341528630000 1.000000000000 H5 H -0.082230910000 -0.928216590000 -0.014569190000 1.000000000000 H6 H 0.111261620000 -0.690481790000 0.261397680000 1.000000000000 H7 H 0.427247910000 -0.233425960000 0.729790360000 1.000000000000 H8 H 0.583501470000 0.034653390000 0.972171390000 1.000000000000 #END data_mol9b_opt_14-QR-14-9172-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.6229 _cell_length_b 30.9493 _cell_length_c 7.6023 _cell_angle_alpha 90.0 _cell_angle_beta 159.9731 _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 0.946514250000 0.511286950000 0.162780300000 1.000000000000 C2 C 1.250622300000 0.467165460000 0.634208250000 1.000000000000 C3 C 1.116184990000 0.428537070000 0.424930310000 1.000000000000 C4 C 1.089405460000 0.354620380000 0.382416320000 1.000000000000 C5 C 1.069705920000 0.280921810000 0.350932370000 1.000000000000 C6 C 1.056831350000 0.206864380000 0.329888080000 1.000000000000 C7 C 1.169872880000 0.165756800000 0.504826430000 1.000000000000 C8 C 0.843443080000 0.127946640000 -0.002980980000 1.000000000000 C9 C 0.715458200000 0.163968440000 -0.201199120000 1.000000000000 C10 C 0.817997470000 0.205632430000 -0.041242050000 1.000000000000 C11 C 0.707173240000 0.244597270000 -0.212851980000 1.000000000000 C12 C 0.829429400000 0.283406320000 -0.022379380000 1.000000000000 C13 C 0.849129240000 0.356939990000 0.009178940000 1.000000000000 C14 C 0.748358220000 0.397983880000 -0.146727260000 1.000000000000 C15 C 0.879444880000 0.434526790000 0.057392410000 1.000000000000 C16 C 0.799890790000 0.478014000000 -0.065425460000 1.000000000000 N1 N 1.172348120000 0.506171350000 0.513294030000 1.000000000000 N2 N 1.216323990000 0.390614010000 0.579981120000 1.000000000000 N3 N 1.193749590000 0.316626740000 0.544087280000 1.000000000000 N4 N 1.176767200000 0.242583000000 0.516774450000 1.000000000000 N5 N 1.070972230000 0.128524440000 0.350523030000 1.000000000000 N6 N 0.723696690000 0.321331050000 -0.186149530000 1.000000000000 H1 H 0.890938800000 0.544558260000 0.077072080000 1.000000000000 H2 H 1.428117620000 0.462716700000 0.909681050000 1.000000000000 H3 H 1.348914470000 0.166635120000 0.782971880000 1.000000000000 H4 H 0.770191680000 0.095965290000 -0.117332450000 1.000000000000 H5 H 0.537319880000 0.161450680000 -0.477945870000 1.000000000000 H6 H 0.528855400000 0.246503820000 -0.489834600000 1.000000000000 H7 H 0.570058720000 0.399652960000 -0.423546130000 1.000000000000 H8 H 0.624154450000 0.484073360000 -0.338153020000 1.000000000000 #END data_mol9b_opt_5-QR-5-7401-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.2315 _cell_length_b 6.4904 _cell_length_c 7.635 _cell_angle_alpha 90.0 _cell_angle_beta 66.56250000000001 _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 0.070612450000 0.408756030000 0.548117310000 1.000000000000 C2 C 0.068395460000 0.409071810000 0.852413940000 1.000000000000 C3 C 0.124135640000 0.409001420000 0.782332120000 1.000000000000 C4 C 0.197632720000 0.408892360000 0.841693280000 1.000000000000 C5 C 0.269908180000 0.408752080000 0.906740500000 1.000000000000 C6 C 0.341526490000 0.408772830000 0.977991680000 1.000000000000 C7 C 0.363981900000 0.408844600000 1.118454040000 1.000000000000 C8 C 0.446547920000 0.409119810000 0.886477540000 1.000000000000 C9 C 0.431033900000 0.409047000000 0.739106060000 1.000000000000 C10 C 0.377039010000 0.408929900000 0.778959750000 1.000000000000 C11 C 0.356275930000 0.408946690000 0.642775180000 1.000000000000 C12 C 0.302127730000 0.408901350000 0.702376430000 1.000000000000 C13 C 0.230014020000 0.408962970000 0.637474200000 1.000000000000 C14 C 0.205850900000 0.408917770000 0.507394870000 1.000000000000 C15 C 0.152563840000 0.408910790000 0.576937390000 1.000000000000 C16 C 0.123054540000 0.408762440000 0.461910450000 1.000000000000 N1 N 0.042921870000 0.408946330000 0.743437180000 1.000000000000 N2 N 0.145456690000 0.408960960000 0.908382150000 1.000000000000 N3 N 0.218422780000 0.408759370000 0.971306560000 1.000000000000 N4 N 0.290628710000 0.408664930000 1.039039040000 1.000000000000 N5 N 0.413273310000 0.409022950000 1.076774280000 1.000000000000 N6 N 0.281607340000 0.408973910000 0.571644800000 1.000000000000 H1 H 0.047277730000 0.408600130000 0.464532100000 1.000000000000 H2 H 0.047034420000 0.409231020000 1.006405560000 1.000000000000 H3 H 0.337396550000 0.408800430000 1.267743730000 1.000000000000 H4 H 0.487205340000 0.409256630000 0.860489690000 1.000000000000 H5 H 0.459035350000 0.409072110000 0.592381720000 1.000000000000 H6 H 0.380133600000 0.408990820000 0.491007650000 1.000000000000 H7 H 0.229941350000 0.408818890000 0.355836890000 1.000000000000 H8 H 0.142644420000 0.408612680000 0.307615450000 1.000000000000 #END data_mol9b_opt_19-QR-19-3621-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.5688 _cell_length_b 48.2615 _cell_length_c 3.9192 _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 0.026874710000 0.783651750000 0.084520260000 1.000000000000 C2 C -0.280777990000 0.782096120000 0.363599690000 1.000000000000 C3 C -0.318480240000 0.811184960000 0.300785370000 1.000000000000 C4 C -0.523730460000 0.849345240000 0.357428450000 1.000000000000 C5 C -0.732392980000 0.886863650000 0.419307930000 1.000000000000 C6 C -0.946194890000 0.924027210000 0.486641170000 1.000000000000 C7 C -1.134321430000 0.935525180000 0.616190550000 1.000000000000 C8 C -1.058984320000 0.978766990000 0.404846890000 1.000000000000 C9 C -0.877419870000 0.970888890000 0.269134750000 1.000000000000 C10 C -0.812083160000 0.942752780000 0.304488370000 1.000000000000 C11 C -0.631707170000 0.932126900000 0.178788300000 1.000000000000 C12 C -0.586340450000 0.903883340000 0.232179830000 1.000000000000 C13 C -0.378108940000 0.866451330000 0.170549740000 1.000000000000 C14 C -0.197279180000 0.854050770000 0.050457230000 1.000000000000 C15 C -0.163810980000 0.826241170000 0.112951050000 1.000000000000 C16 C 0.012146560000 0.811043320000 0.006693710000 1.000000000000 N1 N -0.118963820000 0.768989150000 0.262975650000 1.000000000000 N2 N -0.489555520000 0.822114920000 0.417222300000 1.000000000000 N3 N -0.697372200000 0.859997250000 0.477256810000 1.000000000000 N4 N -0.908670790000 0.897474620000 0.541536450000 1.000000000000 N5 N -1.188569430000 0.961214970000 0.578947430000 1.000000000000 N6 N -0.412055300000 0.893374930000 0.111417020000 1.000000000000 H1 H 0.158475300000 0.771625620000 0.007325840000 1.000000000000 H2 H -0.396686960000 0.770780440000 0.504294630000 1.000000000000 H3 H -1.235051010000 0.921504200000 0.752716180000 1.000000000000 H4 H -1.112325440000 0.999946380000 0.381851790000 1.000000000000 H5 H -0.782094230000 0.985643820000 0.135030770000 1.000000000000 H6 H -0.523076720000 0.944732130000 0.039913820000 1.000000000000 H7 H -0.089256450000 0.866781290000 -0.088015180000 1.000000000000 H8 H 0.131843470000 0.821437730000 -0.134340330000 1.000000000000 #END data_mol9b_opt_4-QR-4-3913-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.8377 _cell_length_b 3.925 _cell_length_c 6.538 _cell_angle_alpha 90.0 _cell_angle_beta 115.41049999999998 _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 0.957755180000 0.641176320000 0.117373170000 1.000000000000 C2 C 0.871853060000 0.429620740000 -0.111959010000 1.000000000000 C3 C 0.848552390000 0.559258820000 0.035249450000 1.000000000000 C4 C 0.774133200000 0.626054890000 0.116961590000 1.000000000000 C5 C 0.699031790000 0.687116190000 0.192392330000 1.000000000000 C6 C 0.622646890000 0.743187020000 0.262014190000 1.000000000000 C7 C 0.564683590000 0.679825370000 0.196324580000 1.000000000000 C8 C 0.567047100000 0.960317460000 0.509086100000 1.000000000000 C9 C 0.621584750000 1.038586690000 0.591756780000 1.000000000000 C10 C 0.652238660000 0.931976950000 0.470024410000 1.000000000000 C11 C 0.707644690000 0.995008750000 0.535388130000 1.000000000000 C12 C 0.732728100000 0.874728820000 0.398727980000 1.000000000000 C13 C 0.807666420000 0.813693490000 0.323510760000 1.000000000000 C14 C 0.863970820000 0.867467940000 0.378576940000 1.000000000000 C15 C 0.885517850000 0.741684010000 0.236004290000 1.000000000000 C16 C 0.941665290000 0.777153710000 0.270843750000 1.000000000000 N1 N 0.923108910000 0.466884630000 -0.074715880000 1.000000000000 N2 N 0.795630490000 0.503963440000 -0.021641550000 1.000000000000 N3 N 0.720605280000 0.567405930000 0.056576430000 1.000000000000 N4 N 0.644782170000 0.626588210000 0.129873690000 1.000000000000 N5 N 0.538220840000 0.780884040000 0.311335990000 1.000000000000 N6 N 0.786371370000 0.934454390000 0.460436440000 1.000000000000 H1 H 1.000033720000 0.664111290000 0.139483860000 1.000000000000 H2 H 0.844170140000 0.292910090000 -0.262604590000 1.000000000000 H3 H 0.542442430000 0.538398370000 0.040347430000 1.000000000000 H4 H 0.542804290000 1.037903320000 0.597743080000 1.000000000000 H5 H 0.641983790000 1.180301360000 0.748265010000 1.000000000000 H6 H 0.732727110000 1.134139480000 0.688538520000 1.000000000000 H7 H 0.888820120000 1.006593210000 0.532050900000 1.000000000000 H8 H 0.970816660000 0.911491110000 0.418681590000 1.000000000000 #END data_mol9b_opt_9-QR-9-1954-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0932 _cell_length_b 11.8102 _cell_length_c 15.516 _cell_angle_alpha 90.0 _cell_angle_beta 48.5295 _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 0.416453650000 0.944986660000 0.549388430000 1.000000000000 C2 C 0.500384840000 1.107285680000 0.589871120000 1.000000000000 C3 C 0.581678130000 1.043556560000 0.629492910000 1.000000000000 C4 C 0.732596140000 1.039944990000 0.702997620000 1.000000000000 C5 C 0.882900700000 1.039929240000 0.776232090000 1.000000000000 C6 C 1.033933150000 1.043514350000 0.849669500000 1.000000000000 C7 C 1.115387870000 1.107229170000 0.889202250000 1.000000000000 C8 C 1.199188900000 0.944916140000 0.929748690000 1.000000000000 C9 C 1.128388360000 0.874228500000 0.895400690000 1.000000000000 C10 C 1.041403090000 0.921107610000 0.853189890000 1.000000000000 C11 C 0.964339870000 0.858852080000 0.815710070000 1.000000000000 C12 C 0.882827840000 0.916268200000 0.776091500000 1.000000000000 C13 C 0.732792800000 0.916283630000 0.703061440000 1.000000000000 C14 C 0.651241950000 0.858885340000 0.663455430000 1.000000000000 C15 C 0.574196630000 0.921158300000 0.625972240000 1.000000000000 C16 C 0.487156200000 0.874286700000 0.583789510000 1.000000000000 N1 N 0.422460130000 1.061694510000 0.552100340000 1.000000000000 N2 N 0.656816860000 1.100175780000 0.666060320000 1.000000000000 N3 N 0.807715690000 1.098705680000 0.739641370000 1.000000000000 N4 N 0.958706490000 1.100145940000 0.813166470000 1.000000000000 N5 N 1.193329850000 1.061626520000 0.926957220000 1.000000000000 N6 N 0.807825850000 0.856786280000 0.739561460000 1.000000000000 H1 H 0.349717910000 0.911829540000 0.517084560000 1.000000000000 H2 H 0.505985250000 1.199074560000 0.592421370000 1.000000000000 H3 H 1.109941980000 1.199019170000 0.886569460000 1.000000000000 H4 H 1.265888060000 0.911747700000 0.962070760000 1.000000000000 H5 H 1.137137310000 0.783122230000 0.899657550000 1.000000000000 H6 H 0.964102080000 0.767050520000 0.815578510000 1.000000000000 H7 H 0.651366940000 0.767083770000 0.663633620000 1.000000000000 H8 H 0.478249550000 0.783182100000 0.579622220000 1.000000000000 #END data_mol9b_opt_15-QR-15-3350-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.7949 _cell_length_b 31.1892 _cell_length_c 10.4542 _cell_angle_alpha 90.0 _cell_angle_beta 94.8876 _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 0.271218590000 0.491210080000 0.775508590000 1.000000000000 C2 C 0.132001960000 0.534017380000 0.620514090000 1.000000000000 C3 C 0.191560970000 0.572770290000 0.686136170000 1.000000000000 C4 C 0.201091010000 0.646192090000 0.696013520000 1.000000000000 C5 C 0.207406820000 0.719375020000 0.702366900000 1.000000000000 C6 C 0.210684940000 0.792892010000 0.705179740000 1.000000000000 C7 C 0.158060970000 0.833317210000 0.646380290000 1.000000000000 C8 C 0.304804440000 0.871868440000 0.808197910000 1.000000000000 C9 C 0.364024080000 0.836536630000 0.874248550000 1.000000000000 C10 C 0.318947450000 0.794873740000 0.824899060000 1.000000000000 C11 C 0.370529590000 0.756567260000 0.882426860000 1.000000000000 C12 C 0.316448590000 0.717674050000 0.822997530000 1.000000000000 C13 C 0.310093820000 0.644654860000 0.816683460000 1.000000000000 C14 C 0.357165780000 0.604253780000 0.869304930000 1.000000000000 C15 C 0.299020470000 0.567580760000 0.805308970000 1.000000000000 C16 C 0.336518180000 0.524688230000 0.847463640000 1.000000000000 N1 N 0.168774010000 0.495566860000 0.661792480000 1.000000000000 N2 N 0.144847480000 0.610077180000 0.634036940000 1.000000000000 N3 N 0.152430370000 0.683555800000 0.641856160000 1.000000000000 N4 N 0.157522110000 0.757072460000 0.646801080000 1.000000000000 N5 N 0.201667900000 0.870571600000 0.694084090000 1.000000000000 N6 N 0.365710710000 0.680383240000 0.877885000000 1.000000000000 H1 H 0.297492170000 0.458376990000 0.805130880000 1.000000000000 H2 H 0.051474350000 0.537866370000 0.531111470000 1.000000000000 H3 H 0.076931490000 0.831876370000 0.556586100000 1.000000000000 H4 H 0.336951600000 0.903831530000 0.843310870000 1.000000000000 H5 H 0.444679400000 0.839601230000 0.963520390000 1.000000000000 H6 H 0.451427510000 0.755242810000 0.971994530000 1.000000000000 H7 H 0.437986960000 0.603165110000 0.958938210000 1.000000000000 H8 H 0.416308400000 0.519235680000 0.936056790000 1.000000000000 #END data_mol9b_opt_2-QR-2-5876-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.4258 _cell_length_b 14.4621 _cell_length_c 7.6349 _cell_angle_alpha 137.5363 _cell_angle_beta 110.0504 _cell_angle_gamma 93.2496 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 0.105336890000 0.452537390000 0.672361670000 1.000000000000 C2 C 0.262043040000 0.358489430000 0.503833700000 1.000000000000 C3 C 0.310793110000 0.340360430000 0.674640070000 1.000000000000 C4 C 0.455030670000 0.268876430000 0.818661970000 1.000000000000 C5 C 0.600405090000 0.196511640000 0.956759740000 1.000000000000 C6 C 0.747944260000 0.122560420000 1.089769090000 1.000000000000 C7 C 0.856389830000 0.062286690000 1.068181180000 1.000000000000 C8 C 0.860865480000 0.075353450000 1.389311540000 1.000000000000 C9 C 0.759444130000 0.132793900000 1.431187690000 1.000000000000 C10 C 0.697560950000 0.159277660000 1.280959160000 1.000000000000 C11 C 0.593916880000 0.216927900000 1.304193610000 1.000000000000 C12 C 0.542158920000 0.237278730000 1.142942810000 1.000000000000 C13 C 0.397155210000 0.309537420000 1.005250680000 1.000000000000 C14 C 0.291540330000 0.367766610000 1.017168220000 1.000000000000 C15 C 0.246319660000 0.384352470000 0.852608400000 1.000000000000 C16 C 0.140481490000 0.441786210000 0.843820490000 1.000000000000 N1 N 0.165578160000 0.411102420000 0.501425140000 1.000000000000 N2 N 0.409969460000 0.285503050000 0.658191610000 1.000000000000 N3 N 0.555322310000 0.213349950000 0.799151370000 1.000000000000 N4 N 0.701977700000 0.140160650000 0.935589640000 1.000000000000 N5 N 0.910050040000 0.039720380000 1.208070520000 1.000000000000 N6 N 0.441727660000 0.293004570000 1.163770640000 1.000000000000 H1 H 0.025551030000 0.495668910000 0.661514210000 1.000000000000 H2 H 0.310255020000 0.325476390000 0.370179120000 1.000000000000 H3 H 0.894218040000 0.034656170000 0.924806890000 1.000000000000 H4 H 0.909552700000 0.054115930000 1.500219730000 1.000000000000 H5 H 0.725153740000 0.158613370000 1.576596920000 1.000000000000 H6 H 0.550593260000 0.247300460000 1.442374900000 1.000000000000 H7 H 0.248768030000 0.398007370000 1.155969500000 1.000000000000 H8 H 0.089383390000 0.476163620000 0.973392830000 1.000000000000 #END data_mol9b_opt_14-QR-14-4279-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.5985 _cell_length_b 7.6583 _cell_length_c 26.7449 _cell_angle_alpha 90.0 _cell_angle_beta 72.3218 _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 0.360901600000 0.781176170000 0.821022790000 1.000000000000 C2 C 0.357039010000 1.081187570000 0.818293640000 1.000000000000 C3 C 0.325707940000 1.094626710000 0.874089400000 1.000000000000 C4 C 0.281646580000 1.263628490000 0.947410690000 1.000000000000 C5 C 0.238163620000 1.436472080000 1.019503760000 1.000000000000 C6 C 0.195117090000 1.614519870000 1.090923150000 1.000000000000 C7 C 0.179560030000 1.788089390000 1.113118920000 1.000000000000 C8 C 0.135846210000 1.680246120000 1.195961570000 1.000000000000 C9 C 0.147476730000 1.510162720000 1.180710770000 1.000000000000 C10 C 0.178142070000 1.469198010000 1.126716300000 1.000000000000 C11 C 0.192725290000 1.302422750000 1.106200020000 1.000000000000 C12 C 0.223197880000 1.280914110000 1.052016780000 1.000000000000 C13 C 0.266503390000 1.108455700000 0.980088490000 1.000000000000 C14 C 0.282897010000 0.942684280000 0.956168660000 1.000000000000 C15 C 0.312727400000 0.932372400000 0.902827540000 1.000000000000 C16 C 0.331863650000 0.773614470000 0.873547340000 1.000000000000 N1 N 0.373735120000 0.934491570000 0.793033620000 1.000000000000 N2 N 0.310957450000 1.252133440000 0.895180720000 1.000000000000 N3 N 0.267047070000 1.423892280000 0.967969830000 1.000000000000 N4 N 0.223603230000 1.599309200000 1.039987010000 1.000000000000 N5 N 0.151734420000 1.820205940000 1.162415530000 1.000000000000 N6 N 0.237598380000 1.119937730000 1.031731480000 1.000000000000 H1 H 0.375861530000 0.662986110000 0.797858770000 1.000000000000 H2 H 0.366891970000 1.202765690000 0.796696260000 1.000000000000 H3 H 0.192337720000 1.897170760000 1.086319790000 1.000000000000 H4 H 0.112733000000 1.715101170000 1.236609910000 1.000000000000 H5 H 0.133807180000 1.405754360000 1.208921000000 1.000000000000 H6 H 0.181583620000 1.186795270000 1.130278620000 1.000000000000 H7 H 0.271469480000 0.827611620000 0.980485720000 1.000000000000 H8 H 0.323059180000 0.649087280000 0.893375620000 1.000000000000 #END data_mol9b_opt_19-QR-19-3657-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 25.8527 _cell_length_b 7.6539 _cell_length_c 6.5215 _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 0.930733530000 0.212750910000 0.676102320000 1.000000000000 C2 C 0.933598540000 -0.087446080000 0.681511080000 1.000000000000 C3 C 0.877784030000 -0.100717180000 0.678655920000 1.000000000000 C4 C 0.804513000000 -0.269587460000 0.677729520000 1.000000000000 C5 C 0.732473970000 -0.442305720000 0.676975490000 1.000000000000 C6 C 0.661105040000 -0.620233330000 0.676195710000 1.000000000000 C7 C 0.638980320000 -0.793835250000 0.678082790000 1.000000000000 C8 C 0.556031830000 -0.685666880000 0.671092680000 1.000000000000 C9 C 0.571209800000 -0.515531210000 0.668876160000 1.000000000000 C10 C 0.625216160000 -0.474712700000 0.671304980000 1.000000000000 C11 C 0.645660310000 -0.307903690000 0.669360100000 1.000000000000 C12 C 0.699862200000 -0.286553310000 0.672089200000 1.000000000000 C13 C 0.771739720000 -0.114219970000 0.672919490000 1.000000000000 C14 C 0.795592110000 0.051573830000 0.671248760000 1.000000000000 C15 C 0.848955390000 0.061723540000 0.674099490000 1.000000000000 C16 C 0.878178480000 0.220482770000 0.672966850000 1.000000000000 N1 N 0.958804400000 0.059256780000 0.680350760000 1.000000000000 N2 N 0.856760950000 -0.258250360000 0.680419660000 1.000000000000 N3 N 0.784027460000 -0.429881060000 0.679667060000 1.000000000000 N4 N 0.712063790000 -0.605174400000 0.678919370000 1.000000000000 N5 N 0.589667370000 -0.825815180000 0.675695920000 1.000000000000 N6 N 0.720075820000 -0.125545860000 0.670183150000 1.000000000000 H1 H 0.953857540000 0.330937600000 0.675382180000 1.000000000000 H2 H 0.955260060000 -0.209164020000 0.684837770000 1.000000000000 H3 H 0.665848290000 -0.903065580000 0.681676420000 1.000000000000 H4 H 0.515374540000 -0.720414220000 0.669290160000 1.000000000000 H5 H 0.542933080000 -0.410972220000 0.665307960000 1.000000000000 H6 H 0.621511030000 -0.192131990000 0.665799790000 1.000000000000 H7 H 0.771210270000 0.166791100000 0.667827870000 1.000000000000 H8 H 0.858285110000 0.345145950000 0.669676670000 1.000000000000 #END data_mol9b_opt_14-QR-14-7215-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.5755 _cell_length_b 3.9046 _cell_length_c 69.3431 _cell_angle_alpha 90.0 _cell_angle_beta 44.5048 _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 0.467437470000 0.795075330000 0.228919870000 1.000000000000 C2 C 0.867773650000 0.586043270000 0.185949960000 1.000000000000 C3 C 0.766381230000 0.715834990000 0.174466010000 1.000000000000 C4 C 0.832055420000 0.784104750000 0.137469510000 1.000000000000 C5 C 0.905381610000 0.846670690000 0.100128080000 1.000000000000 C6 C 0.987076380000 0.904291470000 0.062142810000 1.000000000000 C7 C 1.167911860000 0.842406100000 0.033221290000 1.000000000000 C8 C 0.849607860000 1.122057040000 0.034654950000 1.000000000000 C9 C 0.658539730000 1.198884460000 0.061884300000 1.000000000000 C10 C 0.719804030000 1.091888690000 0.077051140000 1.000000000000 C11 C 0.544366560000 1.153503700000 0.104698850000 1.000000000000 C12 C 0.631647290000 1.033002030000 0.117079240000 1.000000000000 C13 C 0.558431380000 0.970464400000 0.154339550000 1.000000000000 C14 C 0.391538320000 1.022827180000 0.182426200000 1.000000000000 C15 C 0.491761470000 0.896916730000 0.193040520000 1.000000000000 C16 C 0.345462730000 0.931028400000 0.221032310000 1.000000000000 N1 N 0.728766690000 0.622053780000 0.211507580000 1.000000000000 N2 N 0.928396050000 0.661878630000 0.148062380000 1.000000000000 N3 N 0.998776980000 0.726816390000 0.110761130000 1.000000000000 N4 N 1.075673400000 0.787525490000 0.073058560000 1.000000000000 N5 N 1.105073110000 0.943773710000 0.020136330000 1.000000000000 N6 N 0.463370760000 1.091360430000 0.143846100000 1.000000000000 H1 H 0.361410630000 0.816997700000 0.249994040000 1.000000000000 H2 H 1.073735410000 0.450340400000 0.172039590000 1.000000000000 H3 H 1.368428550000 0.701875370000 0.022016550000 1.000000000000 H4 H 0.808792580000 1.199967870000 0.022653970000 1.000000000000 H5 H 0.461144500000 1.339742950000 0.072172000000 1.000000000000 H6 H 0.341048790000 1.291681120000 0.117316330000 1.000000000000 H7 H 0.188360160000 1.161002140000 0.194927700000 1.000000000000 H8 H 0.139403620000 1.064332040000 0.235671740000 1.000000000000 #END data_mol9b_opt_15-QR-15-1276-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.1308 _cell_length_b 13.0029 _cell_length_c 7.6227 _cell_angle_alpha 90.0 _cell_angle_beta 82.0508 _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 0.070712470000 0.375402990000 0.372296160000 1.000000000000 C2 C 0.068753250000 0.376272910000 0.674766640000 1.000000000000 C3 C 0.124550950000 0.375670550000 0.659680730000 1.000000000000 C4 C 0.198254530000 0.375215380000 0.791740120000 1.000000000000 C5 C 0.270738770000 0.374766540000 0.928285390000 1.000000000000 C6 C 0.342570020000 0.374417070000 1.070392070000 1.000000000000 C7 C 0.365194020000 0.374610290000 1.233212410000 1.000000000000 C8 C 0.447735360000 0.373614230000 1.082543880000 1.000000000000 C9 C 0.432061500000 0.373354020000 0.919665260000 1.000000000000 C10 C 0.377986500000 0.373780910000 0.906212070000 1.000000000000 C11 C 0.357062220000 0.373629320000 0.749346550000 1.000000000000 C12 C 0.302850700000 0.374138330000 0.755512900000 1.000000000000 C13 C 0.230528580000 0.374547050000 0.619272960000 1.000000000000 C14 C 0.206202230000 0.374403320000 0.465160530000 1.000000000000 C15 C 0.152862300000 0.374947920000 0.482130850000 1.000000000000 C16 C 0.123191280000 0.374826150000 0.337806490000 1.000000000000 N1 N 0.043131740000 0.376146940000 0.540487550000 1.000000000000 N2 N 0.146025610000 0.375783060000 0.806950940000 1.000000000000 N3 N 0.219200040000 0.375293730000 0.942053550000 1.000000000000 N4 N 0.291616960000 0.374874430000 1.081218390000 1.000000000000 N5 N 0.414554080000 0.374244130000 1.240189340000 1.000000000000 N6 N 0.282174390000 0.374025290000 0.604346510000 1.000000000000 H1 H 0.047256160000 0.375304310000 0.265552780000 1.000000000000 H2 H 0.047479850000 0.376860590000 0.807834790000 1.000000000000 H3 H 0.338680920000 0.375123840000 1.356411350000 1.000000000000 H4 H 0.488456610000 0.373326280000 1.096700030000 1.000000000000 H5 H 0.459995860000 0.372826490000 0.800434150000 1.000000000000 H6 H 0.380839730000 0.373130000000 0.620971450000 1.000000000000 H7 H 0.230213020000 0.373831380000 0.337225800000 1.000000000000 H8 H 0.142689530000 0.374255420000 0.202684390000 1.000000000000 #END data_mol9b_opt_2-QR-2-4130-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.2181 _cell_length_b 17.6368 _cell_length_c 7.6689 _cell_angle_alpha 66.6546 _cell_angle_beta 151.1863 _cell_angle_gamma 135.08950000000002 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 0.984044200000 0.912155510000 0.733646270000 1.000000000000 C2 C 0.873435920000 0.735671830000 0.554821650000 1.000000000000 C3 C 0.854293280000 0.691829180000 0.727685350000 1.000000000000 C4 C 0.773208090000 0.544384500000 0.869435990000 1.000000000000 C5 C 0.691055390000 0.395464120000 1.005110490000 1.000000000000 C6 C 0.606950640000 0.243812450000 1.135349700000 1.000000000000 C7 C 0.537019970000 0.126464800000 1.108943480000 1.000000000000 C8 C 0.555371830000 0.137054120000 1.436998080000 1.000000000000 C9 C 0.622239800000 0.247864580000 1.483881830000 1.000000000000 C10 C 0.651331300000 0.306975720000 1.332751980000 1.000000000000 C11 C 0.718210750000 0.419168190000 1.360573890000 1.000000000000 C12 C 0.740068420000 0.466817740000 1.197707060000 1.000000000000 C13 C 0.822134430000 0.615440290000 1.062503940000 1.000000000000 C14 C 0.889589830000 0.729255650000 1.078883360000 1.000000000000 C15 C 0.907045140000 0.769698880000 0.912340350000 1.000000000000 C16 C 0.973406090000 0.882847970000 0.907642400000 1.000000000000 N1 N 0.934281610000 0.839063550000 0.556260210000 1.000000000000 N2 N 0.790722810000 0.584779790000 0.707001560000 1.000000000000 N3 N 0.708869460000 0.436084190000 0.845659720000 1.000000000000 N4 N 0.625727790000 0.285663600000 0.979545020000 1.000000000000 N5 N 0.512324240000 0.075599890000 1.249765260000 1.000000000000 N6 N 0.804675640000 0.575393140000 1.222890730000 1.000000000000 H1 H 1.033853390000 0.997291330000 0.725825170000 1.000000000000 H2 H 0.833811390000 0.677321860000 0.416071230000 1.000000000000 H3 H 0.503597940000 0.078975020000 0.960842370000 1.000000000000 H4 H 0.531925860000 0.090147160000 1.548408320000 1.000000000000 H5 H 0.653597230000 0.291681410000 1.633942690000 1.000000000000 H6 H 0.754748280000 0.472294180000 1.503579050000 1.000000000000 H7 H 0.926039130000 0.781965840000 1.222630120000 1.000000000000 H8 H 1.014561360000 0.944082350000 1.042322010000 1.000000000000 #END data_mol9b_opt_33-QR-33-806-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6022 _cell_length_b 48.6611 _cell_length_c 3.8856 _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 0.190594920000 0.478921220000 0.161567550000 1.000000000000 C2 C 0.112661370000 0.435901550000 0.367306560000 1.000000000000 C3 C 0.299824150000 0.424456220000 0.237169290000 1.000000000000 C4 C 0.511051580000 0.387476070000 0.166279670000 1.000000000000 C5 C 0.717190310000 0.350147300000 0.100949310000 1.000000000000 C6 C 0.919933970000 0.312182520000 0.040953790000 1.000000000000 C7 C 0.955861760000 0.283245140000 0.100634190000 1.000000000000 C8 C 1.263291170000 0.284786950000 -0.176649320000 1.000000000000 C9 C 1.250248520000 0.312037030000 -0.251317940000 1.000000000000 C10 C 1.075430590000 0.327161660000 -0.144129020000 1.000000000000 C11 C 1.043725060000 0.354830380000 -0.203378130000 1.000000000000 C12 C 0.863843480000 0.367168360000 -0.082749450000 1.000000000000 C13 C 0.658131390000 0.404411410000 -0.017678850000 1.000000000000 C14 C 0.614551060000 0.432512350000 -0.067870800000 1.000000000000 C15 C 0.434996150000 0.443084780000 0.058120940000 1.000000000000 C16 C 0.371464340000 0.471078820000 0.025781060000 1.000000000000 N1 N 0.060087100000 0.461463380000 0.332967990000 1.000000000000 N2 N 0.335602670000 0.398032710000 0.288821880000 1.000000000000 N3 N 0.544327460000 0.360741270000 0.220959130000 1.000000000000 N4 N 0.749644500000 0.323053430000 0.157581390000 1.000000000000 N5 N 1.116724070000 0.270204130000 -0.000630370000 1.000000000000 N6 N 0.831628940000 0.393958440000 -0.138662540000 1.000000000000 H1 H 0.138612270000 0.499993220000 0.140832410000 1.000000000000 H2 H 0.011213440000 0.421956060000 0.501748270000 1.000000000000 H3 H 0.839418580000 0.271991700000 0.239489660000 1.000000000000 H4 H 1.394006280000 0.272819750000 -0.254621790000 1.000000000000 H5 H 1.370420910000 0.322372440000 -0.390620200000 1.000000000000 H6 H 1.152391550000 0.367495770000 -0.339790960000 1.000000000000 H7 H 0.723818170000 0.445053360000 -0.204699980000 1.000000000000 H8 H 0.467561040000 0.485753120000 -0.106194410000 1.000000000000 #END data_mol9b_opt_15-QR-15-7319-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.9735 _cell_length_b 31.2334 _cell_length_c 7.8016 _cell_angle_alpha 90.0 _cell_angle_beta 19.054 _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 0.273975530000 0.490838400000 0.664821420000 1.000000000000 C2 C 0.120884750000 0.533989030000 1.135178960000 1.000000000000 C3 C 0.186040200000 0.572511820000 0.937547360000 1.000000000000 C4 C 0.196140070000 0.645797980000 0.910101870000 1.000000000000 C5 C 0.202728440000 0.718854810000 0.893426590000 1.000000000000 C6 C 0.205914250000 0.792254770000 0.887027110000 1.000000000000 C7 C 0.147933630000 0.832774050000 1.066325180000 1.000000000000 C8 C 0.308586390000 0.870843640000 0.575975160000 1.000000000000 C9 C 0.373775200000 0.835391130000 0.374843380000 1.000000000000 C10 C 0.324602590000 0.793919670000 0.523591060000 1.000000000000 C11 C 0.381391180000 0.755519440000 0.347953560000 1.000000000000 C12 C 0.322295060000 0.716840120000 0.527140190000 1.000000000000 C13 C 0.315696430000 0.643946540000 0.543930930000 1.000000000000 C14 C 0.367575020000 0.603467600000 0.383290010000 1.000000000000 C15 C 0.303991880000 0.567017210000 0.576278550000 1.000000000000 C16 C 0.345424700000 0.524077820000 0.447604190000 1.000000000000 N1 N 0.161487550000 0.495487380000 1.009227390000 1.000000000000 N2 N 0.134608100000 0.609899700000 1.096762690000 1.000000000000 N3 N 0.142610870000 0.683247820000 1.075830330000 1.000000000000 N4 N 0.147835140000 0.756641670000 1.063302030000 1.000000000000 N5 N 0.195492030000 0.869847980000 0.922257590000 1.000000000000 N6 N 0.376509330000 0.679461050000 0.359376480000 1.000000000000 H1 H 0.303043550000 0.457976330000 0.574471950000 1.000000000000 H2 H 0.032456030000 0.538067120000 1.405932530000 1.000000000000 H3 H 0.058959830000 0.831570890000 1.338702700000 1.000000000000 H4 H 0.343619740000 0.902667120000 0.470051560000 1.000000000000 H5 H 0.462228040000 0.838216950000 0.104153890000 1.000000000000 H6 H 0.470126080000 0.753962030000 0.076180590000 1.000000000000 H7 H 0.456285120000 0.602145210000 0.111742970000 1.000000000000 H8 H 0.433049260000 0.518400710000 0.179229890000 1.000000000000 #END data_mol9b_opt_1-QR-1-388-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.7598 _cell_length_b 15.5913 _cell_length_c 5.5512 _cell_angle_alpha 107.3411 _cell_angle_beta 95.4863 _cell_angle_gamma 120.36880000000001 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 0.426596680000 0.900392920000 0.228478280000 1.000000000000 C2 C 0.676106690000 1.060187590000 0.170072950000 1.000000000000 C3 C 0.556636490000 1.105393730000 0.368218440000 1.000000000000 C4 C 0.522067860000 1.246305960000 0.603897080000 1.000000000000 C5 C 0.493435050000 1.388444270000 0.834504090000 1.000000000000 C6 C 0.470791160000 1.532962760000 1.062013720000 1.000000000000 C7 C 0.559500370000 1.641571080000 1.113502020000 1.000000000000 C8 C 0.279202860000 1.639945570000 1.428948460000 1.000000000000 C9 C 0.177100020000 1.537942480000 1.401836070000 1.000000000000 C10 C 0.269855220000 1.479095930000 1.214451220000 1.000000000000 C11 C 0.182835470000 1.375309960000 1.167981410000 1.000000000000 C12 C 0.291864650000 1.326829670000 0.976821130000 1.000000000000 C13 C 0.320324010000 1.184993490000 0.746659460000 1.000000000000 C14 C 0.241982800000 1.079417360000 0.687734780000 1.000000000000 C15 C 0.358154190000 1.037549330000 0.497813700000 1.000000000000 C16 C 0.297869540000 0.932078460000 0.418381300000 1.000000000000 N1 N 0.616225370000 0.963955020000 0.103137430000 1.000000000000 N2 N 0.634784520000 1.204573960000 0.418240510000 1.000000000000 N3 N 0.603570860000 1.346588210000 0.651459410000 1.000000000000 N4 N 0.577255800000 1.490071040000 0.881422840000 1.000000000000 N5 N 0.470631460000 1.692467650000 1.285521130000 1.000000000000 N6 N 0.209068650000 1.226336600000 0.930294420000 1.000000000000 H1 H 0.384847280000 0.820933370000 0.164389090000 1.000000000000 H2 H 0.825095910000 1.111000770000 0.072834760000 1.000000000000 H3 H 0.710262380000 1.682067200000 0.999401790000 1.000000000000 H4 H 0.212685810000 1.686420410000 1.569413010000 1.000000000000 H5 H 0.026800390000 1.500919560000 1.520222290000 1.000000000000 H6 H 0.033128050000 1.329436160000 1.273377550000 1.000000000000 H7 H 0.091985030000 1.033972840000 0.793744830000 1.000000000000 H8 H 0.150636180000 0.878474720000 0.509756240000 1.000000000000 #END data_mol9b_opt_4-QR-4-5575-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.5796 _cell_length_b 25.113 _cell_length_c 10.1619 _cell_angle_alpha 90.0 _cell_angle_beta 33.5232 _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 0.072438950000 0.132588910000 0.744970360000 1.000000000000 C2 C 0.974846270000 0.135348420000 0.432305080000 1.000000000000 C3 C 0.994474900000 0.080089330000 0.464849820000 1.000000000000 C4 C 1.474933970000 0.007521630000 0.351155800000 1.000000000000 C5 C 1.967383280000 -0.063824620000 0.232489580000 1.000000000000 C6 C 2.475758590000 -0.134520350000 0.107773760000 1.000000000000 C7 C 2.988979570000 -0.156462390000 -0.053273910000 1.000000000000 C8 C 2.634283640000 -0.238590850000 0.126920010000 1.000000000000 C9 C 2.128955530000 -0.223527320000 0.290138550000 1.000000000000 C10 C 2.025916080000 -0.170039610000 0.287676950000 1.000000000000 C11 C 1.532505350000 -0.149769320000 0.443036620000 1.000000000000 C12 C 1.488005470000 -0.096096840000 0.420253870000 1.000000000000 C13 C 0.996632140000 -0.024904700000 0.538712020000 1.000000000000 C14 C 0.507485930000 -0.001255460000 0.690245780000 1.000000000000 C15 C 0.496320890000 0.051581870000 0.656560950000 1.000000000000 C16 C 0.030210240000 0.080555050000 0.796456180000 1.000000000000 N1 N 0.543485180000 0.160340290000 0.563056610000 1.000000000000 N2 N 1.459820810000 0.059249250000 0.319567060000 1.000000000000 N3 N 1.948737110000 -0.012779840000 0.202642520000 1.000000000000 N4 N 2.448957230000 -0.084055360000 0.081221630000 1.000000000000 N5 N 3.067197620000 -0.205306120000 -0.045611640000 1.000000000000 N6 N 1.011944480000 -0.076059960000 0.569772420000 1.000000000000 H1 H -0.274069220000 0.155516710000 0.848012820000 1.000000000000 H2 H 1.348162830000 0.156761890000 0.288540170000 1.000000000000 H3 H 3.326633490000 -0.129876640000 -0.188306080000 1.000000000000 H4 H 2.723931180000 -0.278862030000 0.124588320000 1.000000000000 H5 H 1.804811550000 -0.251507300000 0.421525410000 1.000000000000 H6 H 1.176195940000 -0.173662110000 0.582574810000 1.000000000000 H7 H 0.152718390000 -0.025367970000 0.829505250000 1.000000000000 H8 H -0.351306520000 0.060892030000 0.941792860000 1.000000000000 #END data_mol9b_opt_14-QR-14-409-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.3479 _cell_length_b 7.6226 _cell_length_c 13.8815 _cell_angle_alpha 90.0 _cell_angle_beta 122.4528 _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 0.139124620000 0.095831590000 0.268402760000 1.000000000000 C2 C 0.132609040000 -0.205540720000 0.261173100000 1.000000000000 C3 C 0.247879850000 -0.217957470000 0.298527900000 1.000000000000 C4 C 0.398876470000 -0.386273500000 0.344799730000 1.000000000000 C5 C 0.547315150000 -0.558471480000 0.390154250000 1.000000000000 C6 C 0.694381400000 -0.735911220000 0.435047500000 1.000000000000 C7 C 0.739728780000 -0.909806590000 0.446842910000 1.000000000000 C8 C 0.911365800000 -0.799894060000 0.504887240000 1.000000000000 C9 C 0.880362400000 -0.629365520000 0.497712090000 1.000000000000 C10 C 0.768859170000 -0.589266500000 0.461978600000 1.000000000000 C11 C 0.726981930000 -0.422163410000 0.451239610000 1.000000000000 C12 C 0.615043410000 -0.401609570000 0.415057890000 1.000000000000 C13 C 0.466926300000 -0.229794340000 0.369763550000 1.000000000000 C14 C 0.417996790000 -0.063764640000 0.356675160000 1.000000000000 C15 C 0.307772320000 -0.054440350000 0.320875290000 1.000000000000 C16 C 0.247717490000 0.104442800000 0.303982880000 1.000000000000 N1 N 0.080831040000 -0.058694400000 0.246782000000 1.000000000000 N2 N 0.290969570000 -0.375740280000 0.309813580000 1.000000000000 N3 N 0.440836520000 -0.546834620000 0.355623660000 1.000000000000 N4 N 0.589120600000 -0.721619110000 0.400904800000 1.000000000000 N5 N 0.841563360000 -0.941110620000 0.479605180000 1.000000000000 N6 N 0.573637990000 -0.240326780000 0.404398260000 1.000000000000 H1 H 0.091582260000 0.214088960000 0.254880090000 1.000000000000 H2 H 0.087620270000 -0.328067350000 0.244435960000 1.000000000000 H3 H 0.683981370000 -1.019880480000 0.426714800000 1.000000000000 H4 H 0.995306470000 -0.834115430000 0.531740900000 1.000000000000 H5 H 0.939007490000 -0.523957440000 0.518694930000 1.000000000000 H6 H 0.777126680000 -0.305567650000 0.469653680000 1.000000000000 H7 H 0.468600290000 0.052280200000 0.375160120000 1.000000000000 H8 H 0.289061030000 0.229896980000 0.319586460000 1.000000000000 #END data_mol9b_opt_14-QR-14-7377-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 37.5932 _cell_length_b 25.8011 _cell_length_c 7.6436 _cell_angle_alpha 90.0 _cell_angle_beta 10.0159 _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 0.871003570000 0.320811550000 0.906925230000 1.000000000000 C2 C 0.886414440000 0.318921260000 0.531848940000 1.000000000000 C3 C 0.842788720000 0.373760080000 0.730401040000 1.000000000000 C4 C 0.791980280000 0.446206320000 0.808193150000 1.000000000000 C5 C 0.742280180000 0.517452840000 0.876753010000 1.000000000000 C6 C 0.693488580000 0.588065800000 0.935700130000 1.000000000000 C7 C 0.683492300000 0.610317060000 0.810601190000 1.000000000000 C8 C 0.613555830000 0.691450010000 1.258395360000 1.000000000000 C9 C 0.618207490000 0.676029940000 1.405978640000 1.000000000000 C10 C 0.659043910000 0.622873300000 1.248513220000 1.000000000000 C11 C 0.668087880000 0.602297400000 1.371446740000 1.000000000000 C12 C 0.709981060000 0.549011390000 1.189381710000 1.000000000000 C13 C 0.759493770000 0.477920380000 1.121342310000 1.000000000000 C14 C 0.771215590000 0.453997760000 1.230254230000 1.000000000000 C15 C 0.812962030000 0.401570990000 1.037700710000 1.000000000000 C16 C 0.829130720000 0.372390740000 1.117978160000 1.000000000000 N1 N 0.899945070000 0.293723000000 0.612878090000 1.000000000000 N2 N 0.832867390000 0.394875150000 0.621004170000 1.000000000000 N3 N 0.782512350000 0.466796970000 0.693828410000 1.000000000000 N4 N 0.733026340000 0.537979730000 0.758775560000 1.000000000000 N5 N 0.646047650000 0.658841980000 0.960441550000 1.000000000000 N6 N 0.719144980000 0.528682320000 1.305933200000 1.000000000000 H1 H 0.884078600000 0.297741810000 0.961642260000 1.000000000000 H2 H 0.908899690000 0.298028310000 0.300932630000 1.000000000000 H3 H 0.709362500000 0.584263440000 0.575727530000 1.000000000000 H4 H 0.583032210000 0.731482340000 1.371859330000 1.000000000000 H5 H 0.591404940000 0.703479830000 1.640705960000 1.000000000000 H6 H 0.644087190000 0.625661860000 1.603785660000 1.000000000000 H7 H 0.746916250000 0.477584540000 1.463480480000 1.000000000000 H8 H 0.807926500000 0.391539220000 1.345620790000 1.000000000000 #END data_mol9b_opt_9-QR-9-1834-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.963 _cell_length_b 14.9406 _cell_length_c 24.5103 _cell_angle_alpha 90.0 _cell_angle_beta 62.97720000000001 _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 0.357806460000 0.833615330000 0.334686290000 1.000000000000 C2 C 0.298201410000 0.867944430000 0.248029860000 1.000000000000 C3 C 0.361618080000 0.775979670000 0.227322380000 1.000000000000 C4 C 0.416817950000 0.670170090000 0.155958510000 1.000000000000 C5 C 0.469909250000 0.566801050000 0.083838940000 1.000000000000 C6 C 0.520955280000 0.465051540000 0.010425850000 1.000000000000 C7 C 0.514700790000 0.445169130000 -0.046872710000 1.000000000000 C8 C 0.631976280000 0.295868100000 -0.040284580000 1.000000000000 C9 C 0.645773310000 0.304482550000 0.013908560000 1.000000000000 C10 C 0.589932030000 0.390727880000 0.042078530000 1.000000000000 C11 C 0.596747250000 0.408463370000 0.096902180000 1.000000000000 C12 C 0.536936710000 0.496946970000 0.119462970000 1.000000000000 C13 C 0.484105960000 0.600090570000 0.191409830000 1.000000000000 C14 C 0.486829600000 0.623627120000 0.246955550000 1.000000000000 C15 C 0.425861100000 0.711809240000 0.266002040000 1.000000000000 C16 C 0.421139380000 0.745022770000 0.321099420000 1.000000000000 N1 N 0.295935450000 0.895629920000 0.298402780000 1.000000000000 N2 N 0.357247350000 0.756365020000 0.175026410000 1.000000000000 N3 N 0.411468820000 0.651733360000 0.103005570000 1.000000000000 N4 N 0.463911350000 0.548740050000 0.030164410000 1.000000000000 N5 N 0.566541640000 0.365891850000 -0.071040440000 1.000000000000 N6 N 0.542847340000 0.514864000000 0.172533150000 1.000000000000 H1 H 0.352760380000 0.860632790000 0.376108940000 1.000000000000 H2 H 0.249828540000 0.916120500000 0.219078650000 1.000000000000 H3 H 0.462876290000 0.500833250000 -0.070642120000 1.000000000000 H4 H 0.673182220000 0.231332250000 -0.062656440000 1.000000000000 H5 H 0.698425520000 0.246925780000 0.035887810000 1.000000000000 H6 H 0.646582010000 0.356698480000 0.123399280000 1.000000000000 H7 H 0.537093080000 0.571540100000 0.273199460000 1.000000000000 H8 H 0.467958450000 0.699510790000 0.351444180000 1.000000000000 #END data_mol9b_opt_4-QR-4-4610-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.7406 _cell_length_b 6.5603 _cell_length_c 3.9108 _cell_angle_alpha 90.0 _cell_angle_beta 65.888 _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 0.544301470000 0.962899370000 0.251811190000 1.000000000000 C2 C 0.630468670000 1.044037100000 0.205791020000 1.000000000000 C3 C 0.653392060000 0.856889180000 0.008314080000 1.000000000000 C4 C 0.727441190000 0.647138380000 -0.278915300000 1.000000000000 C5 C 0.802184580000 0.442486740000 -0.562499450000 1.000000000000 C6 C 0.878219010000 0.241426080000 -0.844961420000 1.000000000000 C7 C 0.936170910000 0.207230000000 -0.954540900000 1.000000000000 C8 C 0.933137710000 -0.101079330000 -1.224967670000 1.000000000000 C9 C 0.878565920000 -0.089741960000 -1.140314390000 1.000000000000 C10 C 0.848255620000 0.084623320000 -0.943764030000 1.000000000000 C11 C 0.792854110000 0.114741180000 -0.841457880000 1.000000000000 C12 C 0.768131110000 0.294423950000 -0.647939740000 1.000000000000 C13 C 0.693550680000 0.498581880000 -0.364865990000 1.000000000000 C14 C 0.637275940000 0.540531840000 -0.250733140000 1.000000000000 C15 C 0.616092390000 0.720030510000 -0.062280020000 1.000000000000 C16 C 0.560018760000 0.781912600000 0.069492560000 1.000000000000 N1 N 0.579268390000 1.095095710000 0.321252140000 1.000000000000 N2 N 0.706297970000 0.822586370000 -0.094262410000 1.000000000000 N3 N 0.780959970000 0.615282420000 -0.379975550000 1.000000000000 N4 N 0.856427290000 0.411518770000 -0.663845780000 1.000000000000 N5 N 0.962314920000 0.046793710000 -1.133145160000 1.000000000000 N6 N 0.714495050000 0.325157110000 -0.547601710000 1.000000000000 H1 H 0.502087800000 1.013614330000 0.354767280000 1.000000000000 H2 H 0.658401630000 1.146830900000 0.258751930000 1.000000000000 H3 H 0.958689860000 0.324719750000 -0.880743200000 1.000000000000 H4 H 0.957124730000 -0.231370890000 -1.373756450000 1.000000000000 H5 H 0.857883300000 -0.210933920000 -1.219871030000 1.000000000000 H6 H 0.767507430000 0.004966980000 -0.904540580000 1.000000000000 H7 H 0.612162490000 0.430033770000 -0.314503340000 1.000000000000 H8 H 0.530627150000 0.684451510000 0.023243070000 1.000000000000 #END data_mol9b_opt_15-QR-15-16866-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.9951 _cell_length_b 13.0103 _cell_length_c 7.621 _cell_angle_alpha 90.0 _cell_angle_beta 117.01490000000001 _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 0.448468140000 0.625010260000 0.469756410000 1.000000000000 C2 C 0.365735510000 0.628537940000 0.437870770000 1.000000000000 C3 C 0.343141710000 0.627039410000 0.225151840000 1.000000000000 C4 C 0.271254020000 0.626895890000 -0.075642930000 1.000000000000 C5 C 0.198710490000 0.626851430000 -0.372331440000 1.000000000000 C6 C 0.124941140000 0.626809400000 -0.667229870000 1.000000000000 C7 C 0.069047330000 0.628183510000 -0.775500310000 1.000000000000 C8 C 0.071128400000 0.624233960000 -1.073436890000 1.000000000000 C9 C 0.123704220000 0.622691240000 -0.991899850000 1.000000000000 C10 C 0.153367030000 0.623898270000 -0.782091910000 1.000000000000 C11 C 0.206797830000 0.622510420000 -0.681136000000 1.000000000000 C12 C 0.231098560000 0.623920950000 -0.473359150000 1.000000000000 C13 C 0.303480170000 0.624004370000 -0.177335480000 1.000000000000 C14 C 0.357781690000 0.622763000000 -0.063649830000 1.000000000000 C15 C 0.378675500000 0.624263200000 0.139365850000 1.000000000000 C16 C 0.432833720000 0.623320500000 0.272337640000 1.000000000000 N1 N 0.415172260000 0.627606520000 0.553952890000 1.000000000000 N2 N 0.292101280000 0.628310330000 0.123328710000 1.000000000000 N3 N 0.219625970000 0.628262370000 -0.175828330000 1.000000000000 N4 N 0.146389910000 0.628228190000 -0.472598560000 1.000000000000 N5 N 0.043437630000 0.626982290000 -0.966322100000 1.000000000000 N6 N 0.282833670000 0.622567830000 -0.374099290000 1.000000000000 H1 H 0.489249210000 0.624372670000 0.573917770000 1.000000000000 H2 H 0.339130030000 0.630574450000 0.502377590000 1.000000000000 H3 H 0.047686320000 0.630329700000 -0.689550410000 1.000000000000 H4 H 0.047677110000 0.623349150000 -1.231956970000 1.000000000000 H5 H 0.143285890000 0.620567810000 -1.083835690000 1.000000000000 H6 H 0.230903030000 0.620368300000 -0.755885820000 1.000000000000 H7 H 0.381653730000 0.620691810000 -0.139357010000 1.000000000000 H8 H 0.460858940000 0.621297610000 0.214928760000 1.000000000000 #END data_mol9b_opt_14-QR-14-9478-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8638 _cell_length_b 6.577 _cell_length_c 49.216 _cell_angle_alpha 90.0 _cell_angle_beta 90.132 _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 0.908209220000 0.208514440000 0.783067610000 1.000000000000 C2 C 0.636242220000 0.519300380000 0.781797290000 1.000000000000 C3 C 0.692494560000 0.551971720000 0.810537780000 1.000000000000 C4 C 0.630640170000 0.752067180000 0.848374550000 1.000000000000 C5 C 0.563785820000 0.955726080000 0.885580650000 1.000000000000 C6 C 0.491684150000 1.164633890000 0.922441570000 1.000000000000 C7 C 0.363321290000 1.352375810000 0.933950740000 1.000000000000 C8 C 0.562055270000 1.268332790000 0.976563590000 1.000000000000 C9 C 0.695805270000 1.086544060000 0.968632600000 1.000000000000 C10 C 0.666164210000 1.025810140000 0.940807940000 1.000000000000 C11 C 0.790627820000 0.845727200000 0.930166460000 1.000000000000 C12 C 0.743413500000 0.805166630000 0.902253170000 1.000000000000 C13 C 0.810003820000 0.601928600000 0.865132390000 1.000000000000 C14 C 0.929298700000 0.421717500000 0.852738820000 1.000000000000 C15 C 0.873132480000 0.393084590000 0.825264150000 1.000000000000 C16 C 0.979405600000 0.218310890000 0.810113620000 1.000000000000 N1 N 0.736660460000 0.358413790000 0.768722510000 1.000000000000 N2 N 0.577013490000 0.722612020000 0.821471290000 1.000000000000 N3 N 0.511891680000 0.925351350000 0.859035600000 1.000000000000 N4 N 0.442706300000 1.131677280000 0.896203600000 1.000000000000 N5 N 0.395232520000 1.402369390000 0.959351800000 1.000000000000 N6 N 0.863044330000 0.631207950000 0.891733070000 1.000000000000 H1 H 0.985581640000 0.077922350000 0.771085300000 1.000000000000 H2 H 0.500950970000 0.638374070000 0.770729580000 1.000000000000 H3 H 0.232549470000 1.456634730000 0.920199270000 1.000000000000 H4 H 0.580842270000 1.318246580000 0.997512300000 1.000000000000 H5 H 0.824086530000 0.987603850000 0.983112950000 1.000000000000 H6 H 0.923935470000 0.733756090000 0.942513910000 1.000000000000 H7 H 1.062181940000 0.310339950000 0.865209860000 1.000000000000 H8 H 1.115187400000 0.095584330000 0.820268910000 1.000000000000 #END data_mol9b_opt_19-QR-19-5353-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.5397 _cell_length_b 5.2322 _cell_length_c 43.2469 _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 0.630415990000 0.988505200000 0.273364460000 1.000000000000 C2 C 0.370498230000 0.930900250000 0.314220950000 1.000000000000 C3 C 0.512834470000 0.722162870000 0.326417720000 1.000000000000 C4 C 0.572422460000 0.413614010000 0.363295590000 1.000000000000 C5 C 0.625368100000 0.108702990000 0.400472160000 1.000000000000 C6 C 0.672197130000 -0.194798430000 0.438254960000 1.000000000000 C7 C 0.587234390000 -0.315825670000 0.466293160000 1.000000000000 C8 C 0.906471980000 -0.596593250000 0.466828120000 1.000000000000 C9 C 1.007630380000 -0.501953100000 0.440558570000 1.000000000000 C10 C 0.893293800000 -0.293749060000 0.424887040000 1.000000000000 C11 C 0.977228750000 -0.180391950000 0.398104320000 1.000000000000 C12 C 0.846042490000 0.024152810000 0.385084710000 1.000000000000 C13 C 0.793166990000 0.328318640000 0.347984860000 1.000000000000 C14 C 0.866833660000 0.453953420000 0.320703540000 1.000000000000 C15 C 0.728567550000 0.652886150000 0.309386210000 1.000000000000 C16 C 0.781483440000 0.796625130000 0.282067640000 1.000000000000 N1 N 0.424348950000 1.057107750000 0.289312090000 1.000000000000 N2 N 0.438270790000 0.608767690000 0.352028040000 1.000000000000 N3 N 0.494001060000 0.301496990000 0.389178890000 1.000000000000 N4 N 0.544605280000 -0.003686880000 0.426699970000 1.000000000000 N5 N 0.696126550000 -0.504673220000 0.479879450000 1.000000000000 N6 N 0.925772710000 0.135382670000 0.359148710000 1.000000000000 H1 H 0.666013100000 1.100519130000 0.252769270000 1.000000000000 H2 H 0.208741660000 0.983103380000 0.326978970000 1.000000000000 H3 H 0.421517730000 -0.241754090000 0.476346460000 1.000000000000 H4 H 0.989202380000 -0.754211330000 0.479183610000 1.000000000000 H5 H 1.173284820000 -0.582295110000 0.431409230000 1.000000000000 H6 H 1.140963270000 -0.242955410000 0.386644390000 1.000000000000 H7 H 1.030649840000 0.390293310000 0.309351700000 1.000000000000 H8 H 0.940857060000 0.751615710000 0.268575920000 1.000000000000 #END data_mol9b_opt_33-QR-33-2415-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.6479 _cell_length_b 26.2395 _cell_length_c 6.4851 _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 0.716943960000 0.180127780000 0.390670050000 1.000000000000 C2 C 0.416453110000 0.182720170000 0.391014130000 1.000000000000 C3 C 0.403706350000 0.127713230000 0.390933310000 1.000000000000 C4 C 0.235387720000 0.055386620000 0.390824380000 1.000000000000 C5 C 0.063205350000 -0.015728850000 0.390684810000 1.000000000000 C6 C -0.114195340000 -0.086188640000 0.390707040000 1.000000000000 C7 C -0.287739800000 -0.108122300000 0.390790140000 1.000000000000 C8 C -0.178671760000 -0.189774170000 0.391038460000 1.000000000000 C9 C -0.008529840000 -0.174688140000 0.390953190000 1.000000000000 C10 C 0.031804020000 -0.121441150000 0.390843480000 1.000000000000 C11 C 0.198566810000 -0.101168960000 0.390849280000 1.000000000000 C12 C 0.219414060000 -0.047744430000 0.390813210000 1.000000000000 C13 C 0.391211670000 0.023211890000 0.390874040000 1.000000000000 C14 C 0.556924680000 0.046841870000 0.390818600000 1.000000000000 C15 C 0.566569770000 0.099431370000 0.390821770000 1.000000000000 C16 C 0.725188780000 0.128348360000 0.390664860000 1.000000000000 N1 N 0.563043850000 0.207669470000 0.390880370000 1.000000000000 N2 N 0.246233010000 0.106877750000 0.390902870000 1.000000000000 N3 N 0.075145040000 0.035079030000 0.390701700000 1.000000000000 N4 N -0.099614830000 -0.035964340000 0.390608260000 1.000000000000 N5 N -0.319271460000 -0.156738070000 0.390961320000 1.000000000000 N6 N 0.380373020000 -0.027704010000 0.390875300000 1.000000000000 H1 H 0.835012480000 0.203004030000 0.390508030000 1.000000000000 H2 H 0.294419090000 0.203970800000 0.391189100000 1.000000000000 H3 H -0.397327800000 -0.081731210000 0.390761510000 1.000000000000 H4 H -0.213057220000 -0.229863040000 0.391170130000 1.000000000000 H5 H 0.096395910000 -0.202470860000 0.390962890000 1.000000000000 H6 H 0.314675890000 -0.124876160000 0.390877840000 1.000000000000 H7 H 0.672479150000 0.022905600000 0.390704040000 1.000000000000 H8 H 0.850153780000 0.108842200000 0.390499440000 1.000000000000 #END data_mol9b_opt_19-QR-19-839-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 49.2228 _cell_length_b 3.8996 _cell_length_c 6.534 _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 0.228141540000 0.372986060000 0.898005550000 1.000000000000 C2 C 0.185333640000 0.557252780000 0.985886090000 1.000000000000 C3 C 0.173699600000 0.421086480000 0.799517440000 1.000000000000 C4 C 0.136582450000 0.331821010000 0.594203160000 1.000000000000 C5 C 0.099125540000 0.248055360000 0.394064080000 1.000000000000 C6 C 0.061030490000 0.168860990000 0.197628190000 1.000000000000 C7 C 0.032135250000 0.214181530000 0.167535720000 1.000000000000 C8 C 0.033284160000 -0.064286110000 -0.142496730000 1.000000000000 C9 C 0.060469520000 -0.125493510000 -0.135125040000 1.000000000000 C10 C 0.075766060000 -0.009993680000 0.037854930000 1.000000000000 C11 C 0.103386890000 -0.055770470000 0.064037080000 1.000000000000 C12 C 0.115907880000 0.071629220000 0.242771940000 1.000000000000 C13 C 0.153282840000 0.155320580000 0.442427100000 1.000000000000 C14 C 0.181352180000 0.119034230000 0.480434660000 1.000000000000 C15 C 0.192110710000 0.250828940000 0.659245230000 1.000000000000 C16 C 0.220103020000 0.232716000000 0.717296890000 1.000000000000 N1 N 0.210886770000 0.535856070000 1.033420660000 1.000000000000 N2 N 0.147316370000 0.459923770000 0.768946180000 1.000000000000 N3 N 0.109896690000 0.373812510000 0.566136010000 1.000000000000 N4 N 0.072080480000 0.291695330000 0.366942450000 1.000000000000 N5 N 0.018929730000 0.105488830000 0.008245350000 1.000000000000 N6 N 0.142650550000 0.028602580000 0.269702330000 1.000000000000 H1 H 0.249219590000 0.363103850000 0.945857030000 1.000000000000 H2 H 0.171546560000 0.684849060000 1.091237490000 1.000000000000 H3 H 0.021060560000 0.348141980000 0.287256050000 1.000000000000 H4 H 0.021187940000 -0.148934890000 -0.271654640000 1.000000000000 H5 H 0.070625460000 -0.260303870000 -0.258430240000 1.000000000000 H6 H 0.115878620000 -0.186575510000 -0.048138540000 1.000000000000 H7 H 0.193726490000 -0.011834060000 0.367549150000 1.000000000000 H8 H 0.234622680000 0.107931280000 0.617196620000 1.000000000000 #END data_mol9b_opt_33-QR-33-1720-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 43.9609 _cell_length_b 5.1343 _cell_length_c 5.6319 _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 0.211141220000 0.202650670000 0.531259940000 1.000000000000 C2 C 0.210518910000 0.480399700000 0.211073530000 1.000000000000 C3 C 0.182952050000 0.605811520000 0.292358800000 1.000000000000 C4 C 0.145724170000 0.913349300000 0.239893220000 1.000000000000 C5 C 0.109073810000 1.221999240000 0.181261460000 1.000000000000 C6 C 0.072730250000 1.534342860000 0.116109780000 1.000000000000 C7 C 0.060657010000 1.742995770000 -0.028524630000 1.000000000000 C8 C 0.020595080000 1.809005700000 0.226915700000 1.000000000000 C9 C 0.029225490000 1.617680430000 0.379764770000 1.000000000000 C10 C 0.056076420000 1.469776370000 0.330401890000 1.000000000000 C11 C 0.067282970000 1.271008120000 0.470820340000 1.000000000000 C12 C 0.094102380000 1.141139340000 0.400707790000 1.000000000000 C13 C 0.130664400000 0.833114110000 0.459162540000 1.000000000000 C14 C 0.143536550000 0.628355360000 0.592658200000 1.000000000000 C15 C 0.169869480000 0.510785130000 0.512229400000 1.000000000000 C16 C 0.185328580000 0.301710750000 0.629101200000 1.000000000000 N1 N 0.223920020000 0.290850770000 0.322146220000 1.000000000000 N2 N 0.171522270000 0.796978390000 0.162662450000 1.000000000000 N3 N 0.134532730000 1.105956410000 0.106321570000 1.000000000000 N4 N 0.097905420000 1.416921960000 0.044883030000 1.000000000000 N5 N 0.036181460000 1.873112440000 0.022152900000 1.000000000000 N6 N 0.105160110000 0.948358650000 0.535456790000 1.000000000000 H1 H 0.223319870000 0.044198900000 0.615898940000 1.000000000000 H2 H 0.220358520000 0.551558030000 0.046276420000 1.000000000000 H3 H 0.073128610000 1.791665150000 -0.189209980000 1.000000000000 H4 H 0.000357360000 1.924183710000 0.259884200000 1.000000000000 H5 H 0.016027030000 1.576254140000 0.537933890000 1.000000000000 H6 H 0.056194250000 1.210664290000 0.633739430000 1.000000000000 H7 H 0.132318300000 0.568886460000 0.755304000000 1.000000000000 H8 H 0.176380130000 0.224202910000 0.793981150000 1.000000000000 #END data_mol9b_opt_14-QR-14-334-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.5521 _cell_length_b 3.8586 _cell_length_c 50.5155 _cell_angle_alpha 90.0 _cell_angle_beta 78.4093 _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 0.804186080000 0.934029340000 0.976803970000 1.000000000000 C2 C 0.957895800000 1.128563460000 0.934467460000 1.000000000000 C3 C 0.788489950000 0.999020570000 0.922792160000 1.000000000000 C4 C 0.639180730000 0.923281730000 0.885848780000 1.000000000000 C5 C 0.495625070000 0.852934220000 0.848571240000 1.000000000000 C6 C 0.356613870000 0.787719310000 0.810671780000 1.000000000000 C7 C 0.370634430000 0.841381160000 0.782019190000 1.000000000000 C8 C 0.056978290000 0.569745040000 0.782931670000 1.000000000000 C9 C 0.022744900000 0.501101720000 0.809872360000 1.000000000000 C10 C 0.173256180000 0.608750220000 0.825157760000 1.000000000000 C11 C 0.157174390000 0.555302420000 0.852548680000 1.000000000000 C12 C 0.317659070000 0.675665270000 0.865091560000 1.000000000000 C13 C 0.460930740000 0.745739690000 0.902283810000 1.000000000000 C14 C 0.456107310000 0.701243090000 0.930125370000 1.000000000000 C15 C 0.619335060000 0.826570110000 0.940923660000 1.000000000000 C16 C 0.634877390000 0.799556380000 0.968699490000 1.000000000000 N1 N 0.966587480000 1.099181990000 0.959819230000 1.000000000000 N2 N 0.798284130000 1.045227230000 0.896623100000 1.000000000000 N3 N 0.652046300000 0.972399620000 0.859377500000 1.000000000000 N4 N 0.509947650000 0.903908790000 0.821746810000 1.000000000000 N5 N 0.230614860000 0.739895610000 0.768819240000 1.000000000000 N6 N 0.303622470000 0.625343930000 0.891615500000 1.000000000000 H1 H 0.820092620000 0.917231200000 0.997720100000 1.000000000000 H2 H 1.084788450000 1.258062680000 0.920894310000 1.000000000000 H3 H 0.508006090000 0.975651000000 0.771135260000 1.000000000000 H4 H -0.054415720000 0.491278610000 0.770852210000 1.000000000000 H5 H -0.116801710000 0.366238430000 0.819842210000 1.000000000000 H6 H 0.025211910000 0.423665290000 0.864842580000 1.000000000000 H7 H 0.323750810000 0.569169540000 0.942295640000 1.000000000000 H8 H 0.512129570000 0.672598590000 0.983003050000 1.000000000000 #END data_mol9b_opt_29-QR-29-2156-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 44.0652 _cell_length_b 4.9591 _cell_length_c 5.7883 _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 0.287248790000 0.687398130000 0.787958280000 1.000000000000 C2 C 0.288038090000 0.961054230000 0.467386720000 1.000000000000 C3 C 0.315802280000 1.090884690000 0.540981190000 1.000000000000 C4 C 0.353350700000 1.402578630000 0.478226030000 1.000000000000 C5 C 0.390313790000 1.715298350000 0.409506250000 1.000000000000 C6 C 0.426995450000 2.031321400000 0.334167720000 1.000000000000 C7 C 0.439234080000 2.239692860000 0.186134270000 1.000000000000 C8 C 0.479595530000 2.313023580000 0.429889070000 1.000000000000 C9 C 0.470826290000 2.122496230000 0.585168560000 1.000000000000 C10 C 0.443743110000 1.970947150000 0.543498860000 1.000000000000 C11 C 0.432394260000 1.772365390000 0.686971870000 1.000000000000 C12 C 0.405361550000 1.638496440000 0.624470110000 1.000000000000 C13 C 0.368475030000 1.326546530000 0.693080070000 1.000000000000 C14 C 0.355438760000 1.121799320000 0.830173360000 1.000000000000 C15 C 0.328906420000 1.000105320000 0.757179170000 1.000000000000 C16 C 0.313250240000 0.790716180000 0.878502930000 1.000000000000 N1 N 0.274463240000 0.771337420000 0.582310240000 1.000000000000 N2 N 0.327368780000 1.282054720000 0.408190000000 1.000000000000 N3 N 0.364663350000 1.595276200000 0.341736410000 1.000000000000 N4 N 0.401611480000 1.910197510000 0.270164140000 1.000000000000 N5 N 0.463930830000 2.373072300000 0.229712750000 1.000000000000 N6 N 0.394173680000 1.445759690000 0.762169580000 1.000000000000 H1 H 0.274911210000 0.528681950000 0.876153790000 1.000000000000 H2 H 0.278196630000 1.028867020000 0.305245210000 1.000000000000 H3 H 0.426704030000 2.285093150000 0.029078350000 1.000000000000 H4 H 0.500017550000 2.430816760000 0.457004520000 1.000000000000 H5 H 0.484087260000 2.084432630000 0.739527820000 1.000000000000 H6 H 0.443528760000 1.715146590000 0.846648380000 1.000000000000 H7 H 0.366681120000 1.065715980000 0.989707410000 1.000000000000 H8 H 0.322194370000 0.716429280000 1.040966170000 1.000000000000 #END data_mol9b_opt_14-QR-14-724-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.1422 _cell_length_b 5.5768 _cell_length_c 48.9233 _cell_angle_alpha 90.0 _cell_angle_beta 115.9023 _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 0.820934360000 0.113645820000 0.525607400000 1.000000000000 C2 C 0.925570200000 -0.149909660000 0.565169290000 1.000000000000 C3 C 0.767918680000 -0.007872750000 0.577680440000 1.000000000000 C4 C 0.609761290000 0.049695900000 0.614355790000 1.000000000000 C5 C 0.456456320000 0.100623820000 0.651311330000 1.000000000000 C6 C 0.306583860000 0.145184610000 0.688821340000 1.000000000000 C7 C 0.298195940000 0.058150970000 0.716281080000 1.000000000000 C8 C 0.022260170000 0.377870210000 0.717743250000 1.000000000000 C9 C 0.011601910000 0.481033090000 0.692082670000 1.000000000000 C10 C 0.155353700000 0.367516680000 0.676251240000 1.000000000000 C11 C 0.160946790000 0.453333180000 0.650015610000 1.000000000000 C12 C 0.311451950000 0.322668540000 0.636743730000 1.000000000000 C13 C 0.464505110000 0.271901990000 0.599877170000 1.000000000000 C14 C 0.480391430000 0.347529650000 0.573127100000 1.000000000000 C15 C 0.632024800000 0.209612900000 0.561510930000 1.000000000000 C16 C 0.665888060000 0.264562520000 0.534677330000 1.000000000000 N1 N 0.951629220000 -0.094201590000 0.540718200000 1.000000000000 N2 N 0.757685420000 -0.084190710000 0.602789070000 1.000000000000 N3 N 0.602086850000 -0.030394390000 0.639737750000 1.000000000000 N4 N 0.449775790000 0.018108420000 0.677019350000 1.000000000000 N5 N 0.165148130000 0.166264500000 0.730023320000 1.000000000000 N6 N 0.318178640000 0.404148090000 0.611323560000 1.000000000000 H1 H 0.850171520000 0.150818390000 0.505371910000 1.000000000000 H2 H 1.027462710000 -0.313090740000 0.577266180000 1.000000000000 H3 H 0.411419150000 -0.108583410000 0.725723980000 1.000000000000 H4 H -0.084722940000 0.459880010000 0.730194800000 1.000000000000 H5 H -0.104183240000 0.647671640000 0.683536760000 1.000000000000 H6 H 0.053508050000 0.618168320000 0.639175380000 1.000000000000 H7 H 0.372625380000 0.512614200000 0.562417460000 1.000000000000 H8 H 0.568168000000 0.425388800000 0.521845920000 1.000000000000 #END data_mol9b_opt_14-QR-14-7572-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0595 _cell_length_b 7.7113 _cell_length_c 20.2246 _cell_angle_alpha 90.0 _cell_angle_beta 64.3448 _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 0.175406800000 0.114206050000 0.200860120000 1.000000000000 C2 C 0.417404200000 0.008736560000 0.111998790000 1.000000000000 C3 C 0.483753920000 0.181399530000 0.091089110000 1.000000000000 C4 C 0.694328830000 0.359440550000 0.018328860000 1.000000000000 C5 C 0.906805670000 0.532341490000 -0.055216540000 1.000000000000 C6 C 1.122910350000 0.701442700000 -0.130078400000 1.000000000000 C7 C 1.286492140000 0.715835960000 -0.188703410000 1.000000000000 C8 C 1.280937610000 1.013491670000 -0.181427210000 1.000000000000 C9 C 1.127095490000 1.020005520000 -0.125945610000 1.000000000000 C10 C 1.040030190000 0.861922180000 -0.097388320000 1.000000000000 C11 C 0.883685530000 0.850673350000 -0.041283660000 1.000000000000 C12 C 0.812319490000 0.685718350000 -0.018473830000 1.000000000000 C13 C 0.600294030000 0.513207320000 0.054888500000 1.000000000000 C14 C 0.441366670000 0.490830210000 0.111707880000 1.000000000000 C15 C 0.379978680000 0.324936570000 0.130921930000 1.000000000000 C16 C 0.221411070000 0.283278810000 0.187240380000 1.000000000000 N1 N 0.272671290000 -0.024058580000 0.163497990000 1.000000000000 N2 N 0.633105080000 0.197462050000 0.037578170000 1.000000000000 N3 N 0.845368320000 0.372914720000 -0.035867200000 1.000000000000 N4 N 1.059883200000 0.544749180000 -0.110149070000 1.000000000000 N5 N 1.361698030000 0.861878470000 -0.213178820000 1.000000000000 N6 N 0.660950800000 0.673336480000 0.035838780000 1.000000000000 H1 H 0.055986650000 0.078855180000 0.243189990000 1.000000000000 H2 H 0.495130860000 -0.099008830000 0.082191960000 1.000000000000 H3 H 1.348795680000 0.595600330000 -0.213244880000 1.000000000000 H4 H 1.349772920000 1.131209560000 -0.204116180000 1.000000000000 H5 H 1.069997050000 1.143207240000 -0.103233320000 1.000000000000 H6 H 0.813342860000 0.964391380000 -0.013961010000 1.000000000000 H7 H 0.371665340000 0.605110190000 0.138759710000 1.000000000000 H8 H 0.139526100000 0.386364880000 0.218466640000 1.000000000000 #END data_mol9b_opt_2-QR-2-8090-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.645 _cell_length_b 4.5491 _cell_length_c 30.2033 _cell_angle_alpha 107.75 _cell_angle_beta 62.46860000000001 _cell_angle_gamma 84.2431 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 0.380357740000 0.962045610000 0.067852910000 1.000000000000 C2 C 0.697357780000 1.241185790000 0.068424880000 1.000000000000 C3 C 0.503613310000 1.463550440000 0.124195520000 1.000000000000 C4 C 0.403755360000 1.901876980000 0.199122610000 1.000000000000 C5 C 0.312383790000 2.339328870000 0.272862670000 1.000000000000 C6 C 0.228884390000 2.779150380000 0.346008030000 1.000000000000 C7 C 0.323849160000 3.029930690000 0.370030510000 1.000000000000 C8 C -0.094376790000 3.236412460000 0.451498790000 1.000000000000 C9 C -0.211600900000 3.015054700000 0.434438820000 1.000000000000 C10 C -0.052752610000 2.773023060000 0.380141820000 1.000000000000 C11 C -0.146989850000 2.535033150000 0.357878950000 1.000000000000 C12 C 0.032474690000 2.311019430000 0.303613860000 1.000000000000 C13 C 0.123604980000 1.874619640000 0.230032210000 1.000000000000 C14 C 0.043031900000 1.624878290000 0.204378620000 1.000000000000 C15 C 0.230824820000 1.414803050000 0.151079510000 1.000000000000 C16 C 0.177325160000 1.151802660000 0.120143950000 1.000000000000 N1 N 0.641249690000 1.004894870000 0.041631550000 1.000000000000 N2 N 0.586228490000 1.694768710000 0.146928250000 1.000000000000 N3 N 0.491142100000 2.133833230000 0.221342760000 1.000000000000 N4 N 0.402697010000 2.573448530000 0.295040910000 1.000000000000 N5 N 0.173439200000 3.245746590000 0.419555180000 1.000000000000 N6 N -0.056676170000 2.079450380000 0.281651310000 1.000000000000 H1 H 0.345594730000 0.761161870000 0.043454680000 1.000000000000 H2 H 0.902022740000 1.277401480000 0.048228710000 1.000000000000 H3 H 0.535019910000 3.034726530000 0.344486160000 1.000000000000 H4 H -0.209841540000 3.422458170000 0.492424640000 1.000000000000 H5 H -0.423245830000 3.020079360000 0.461438400000 1.000000000000 H6 H -0.354738230000 2.513710900000 0.380639680000 1.000000000000 H7 H -0.165076670000 1.605099090000 0.227364860000 1.000000000000 H8 H -0.023774540000 1.106095250000 0.138545410000 1.000000000000 #END data_mol9b_opt_4-QR-4-950-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.2314 _cell_length_b 5.2981 _cell_length_c 5.5287 _cell_angle_alpha 90.0 _cell_angle_beta 74.6433 _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 0.932492540000 0.273458020000 0.626634650000 1.000000000000 C2 C 0.933165110000 -0.007682910000 0.942682650000 1.000000000000 C3 C 0.876519650000 -0.127992160000 0.919751390000 1.000000000000 C4 C 0.801004810000 -0.430416550000 1.048284650000 1.000000000000 C5 C 0.726703600000 -0.734110830000 1.181688460000 1.000000000000 C6 C 0.653067420000 -1.041607410000 1.320857190000 1.000000000000 C7 C 0.629350710000 -1.249993030000 1.487999960000 1.000000000000 C8 C 0.546199720000 -1.307061170000 1.319655230000 1.000000000000 C9 C 0.562853720000 -1.115386680000 1.151552460000 1.000000000000 C10 C 0.617846860000 -0.972137440000 1.144592400000 1.000000000000 C11 C 0.639823970000 -0.773544730000 0.983379870000 1.000000000000 C12 C 0.694878790000 -0.648548840000 0.996879630000 1.000000000000 C13 C 0.769000860000 -0.345472420000 0.863837720000 1.000000000000 C14 C 0.794412440000 -0.141223560000 0.705992710000 1.000000000000 C15 C 0.848538950000 -0.028562430000 0.730637550000 1.000000000000 C16 C 0.879320390000 0.179418120000 0.583795870000 1.000000000000 N1 N 0.959789670000 0.181024860000 0.805794310000 1.000000000000 N2 N 0.854022800000 -0.318833360000 1.070885770000 1.000000000000 N3 N 0.779016590000 -0.622782460000 1.202742530000 1.000000000000 N4 N 0.704779500000 -0.928823860000 1.338855020000 1.000000000000 N5 N 0.579188430000 -1.375800140000 1.488753790000 1.000000000000 N6 N 0.716587310000 -0.455979640000 0.841544690000 1.000000000000 H1 H 0.956786990000 0.430964330000 0.518262630000 1.000000000000 H2 H 0.954206700000 -0.082141320000 1.084350630000 1.000000000000 H3 H 0.655727980000 -1.302332330000 1.620199190000 1.000000000000 H4 H 0.504776880000 -1.418774280000 1.329062950000 1.000000000000 H5 H 0.535011020000 -1.070207990000 1.023330620000 1.000000000000 H6 H 0.616250080000 -0.709718060000 0.846126290000 1.000000000000 H7 H 0.770575820000 -0.078263610000 0.569285190000 1.000000000000 H8 H 0.860093620000 0.260091180000 0.440203890000 1.000000000000 #END data_mol9b_opt_29-QR-29-306-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 44.4968 _cell_length_b 5.0859 _cell_length_c 5.6361 _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 0.777756200000 0.763831040000 0.054606210000 1.000000000000 C2 C 0.817232530000 0.700366200000 -0.202285490000 1.000000000000 C3 C 0.829473760000 0.490678100000 -0.058276970000 1.000000000000 C4 C 0.865744400000 0.178194330000 0.005283410000 1.000000000000 C5 C 0.902299770000 -0.130650620000 0.062252300000 1.000000000000 C6 C 0.939411360000 -0.438435620000 0.112952590000 1.000000000000 C7 C 0.966708320000 -0.563021660000 0.030484770000 1.000000000000 C8 C 0.967812560000 -0.843538010000 0.350263520000 1.000000000000 C9 C 0.942280540000 -0.745502700000 0.449146830000 1.000000000000 C10 C 0.926719250000 -0.535571090000 0.333092120000 1.000000000000 C11 C 0.900636290000 -0.418948330000 0.414546740000 1.000000000000 C12 C 0.887629150000 -0.213140630000 0.281776190000 1.000000000000 C13 C 0.851161720000 0.095079880000 0.224981400000 1.000000000000 C14 C 0.824580080000 0.224115270000 0.296167180000 1.000000000000 C15 C 0.813221000000 0.424034280000 0.156421730000 1.000000000000 C16 C 0.786578840000 0.571298120000 0.206925490000 1.000000000000 N1 N 0.792949810000 0.829784980000 -0.150631630000 1.000000000000 N2 N 0.854430020000 0.374214040000 -0.130424370000 1.000000000000 N3 N 0.890975460000 0.063119960000 -0.070591300000 1.000000000000 N4 N 0.927856460000 -0.246118660000 -0.015991460000 1.000000000000 N5 N 0.980205800000 -0.753469920000 0.140797760000 1.000000000000 N6 N 0.862358720000 -0.098844750000 0.359031680000 1.000000000000 H1 H 0.757669640000 0.878564510000 0.088427590000 1.000000000000 H2 H 0.829392260000 0.750446410000 -0.363379230000 1.000000000000 H3 H 0.976242600000 -0.490435560000 -0.134601040000 1.000000000000 H4 H 0.980059490000 -1.002609150000 0.434274970000 1.000000000000 H5 H 0.933634990000 -0.824432380000 0.614283840000 1.000000000000 H6 H 0.889719780000 -0.479868610000 0.577504760000 1.000000000000 H7 H 0.813792610000 0.162321390000 0.459392630000 1.000000000000 H8 H 0.773693990000 0.528475050000 0.365545280000 1.000000000000 #END data_mol9b_opt_4-QR-4-868-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.7944 _cell_length_b 18.5065 _cell_length_c 9.1422 _cell_angle_alpha 90.0 _cell_angle_beta 29.1248 _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 0.766707470000 0.682323850000 0.041012510000 1.000000000000 C2 C 0.477532120000 0.690218860000 0.035949320000 1.000000000000 C3 C 0.241560970000 0.631735040000 0.249583230000 1.000000000000 C4 C -0.219676330000 0.557383390000 0.532811190000 1.000000000000 C5 C -0.679810840000 0.484381610000 0.811363600000 1.000000000000 C6 C -1.142658150000 0.412204270000 1.087628410000 1.000000000000 C7 C -1.404684710000 0.391742080000 1.175531600000 1.000000000000 C8 C -1.627869590000 0.302862920000 1.491083270000 1.000000000000 C9 C -1.397035720000 0.316076980000 1.429811310000 1.000000000000 C10 C -1.140522080000 0.372175820000 1.222375760000 1.000000000000 C11 C -0.892094960000 0.391000080000 1.141123950000 1.000000000000 C12 C -0.654352180000 0.447632750000 0.933379840000 1.000000000000 C13 C -0.195160910000 0.520453090000 0.655364780000 1.000000000000 C14 C 0.065922300000 0.542862830000 0.561027710000 1.000000000000 C15 C 0.289072670000 0.598802060000 0.356740340000 1.000000000000 C16 C 0.564669230000 0.626947640000 0.241877870000 1.000000000000 N1 N 0.725010430000 0.714339350000 -0.063300910000 1.000000000000 N2 N 0.000127010000 0.612148090000 0.332851610000 1.000000000000 N3 N -0.461624220000 0.538384860000 0.613971830000 1.000000000000 N4 N -0.924083990000 0.465513950000 0.892334590000 1.000000000000 N5 N -1.633692040000 0.340449900000 1.364921680000 1.000000000000 N6 N -0.412709220000 0.466320270000 0.853178790000 1.000000000000 H1 H 0.977387310000 0.704705740000 -0.049782770000 1.000000000000 H2 H 0.442070630000 0.714979570000 -0.044472370000 1.000000000000 H3 H -1.406651780000 0.421730380000 1.074740770000 1.000000000000 H4 H -1.825051770000 0.260705790000 1.647374050000 1.000000000000 H5 H -1.405342910000 0.284678150000 1.536055130000 1.000000000000 H6 H -0.872733790000 0.363765220000 1.231396080000 1.000000000000 H7 H 0.083957780000 0.515359990000 0.652040510000 1.000000000000 H8 H 0.610123520000 0.604000810000 0.315493230000 1.000000000000 #END