data_mol8b_opt_2-QR-2-4136-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.6584 _cell_length_b 5.6088 _cell_length_c 13.8769 _cell_angle_alpha 88.5426 _cell_angle_beta 32.0996 _cell_angle_gamma 93.2919 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 0.341370130000 0.443965710000 0.357707180000 1.000000000000 C2 C 0.294762580000 0.421810140000 0.500251170000 1.000000000000 C3 C 0.300808900000 0.568362870000 0.647072670000 1.000000000000 C4 C 0.308107350000 0.717558260000 0.792090190000 1.000000000000 C5 C 0.362778700000 0.902423460000 0.808614520000 1.000000000000 C6 C 0.313243720000 0.870078920000 0.948393560000 1.000000000000 C7 C 0.316822960000 1.012499150000 1.098603520000 1.000000000000 C8 C 0.210857500000 0.797041930000 1.229851530000 1.000000000000 C9 C 0.156235630000 0.616141210000 1.217663480000 1.000000000000 C10 C 0.205784070000 0.644654150000 1.073548870000 1.000000000000 C11 C 0.200555220000 0.498633780000 0.925183750000 1.000000000000 C12 C 0.193536530000 0.349562570000 0.779938110000 1.000000000000 C13 C 0.138875250000 0.164105920000 0.763522100000 1.000000000000 C14 C 0.189184810000 0.199032680000 0.623380940000 1.000000000000 C15 C 0.144782140000 0.029133490000 0.587949050000 1.000000000000 N1 N 0.192954130000 0.064684830000 0.455536150000 1.000000000000 N2 N 0.294961540000 0.280292040000 0.336158970000 1.000000000000 N3 N 0.348969810000 0.599542180000 0.510149530000 1.000000000000 N4 N 0.355895240000 0.748510140000 0.656799970000 1.000000000000 N5 N 0.366364260000 1.050032420000 0.964948330000 1.000000000000 N6 N 0.152346330000 0.467997720000 1.061923280000 1.000000000000 N7 N 0.145582300000 0.318442080000 0.915397420000 1.000000000000 H1 H 0.420977740000 0.609198500000 0.261069410000 1.000000000000 H2 H 0.442525480000 1.066834330000 0.712030890000 1.000000000000 H3 H 0.359844370000 1.156232070000 1.109677710000 1.000000000000 H4 H 0.176512090000 0.783024090000 1.336401720000 1.000000000000 H5 H 0.076372420000 0.449377090000 1.311829300000 1.000000000000 H6 H 0.059330450000 0.000856860000 0.861620830000 1.000000000000 H7 H 0.065238350000 -0.143002320000 0.676382960000 1.000000000000 #END data_mol8b_opt_2-QR-2-7844-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 39.2216 _cell_length_b 47.5653 _cell_length_c 27.9922 _cell_angle_alpha 172.9868 _cell_angle_beta 16.7786 _cell_angle_gamma 169.6011 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 0.824720580000 0.701106360000 0.551642850000 1.000000000000 C2 C 0.757110590000 0.807215960000 0.804327470000 1.000000000000 C3 C 0.484446390000 0.558880670000 0.700481690000 1.000000000000 C4 C 0.209748960000 0.304001120000 0.588118190000 1.000000000000 C5 C -0.022601700000 -0.078860360000 0.215151920000 1.000000000000 C6 C -0.076448110000 0.046581150000 0.484596400000 1.000000000000 C7 C -0.346527410000 -0.192103710000 0.393959620000 1.000000000000 C8 C -0.175467750000 0.315589640000 1.043834440000 1.000000000000 C9 C 0.049258020000 0.691854820000 1.414481780000 1.000000000000 C10 C 0.110582550000 0.572777720000 1.147126330000 1.000000000000 C11 C 0.383765420000 0.819857670000 1.248185410000 1.000000000000 C12 C 0.658575100000 1.074791980000 1.360419790000 1.000000000000 C13 C 0.891706050000 1.459480480000 1.735416470000 1.000000000000 C14 C 0.942602820000 1.328086710000 1.459504790000 1.000000000000 C15 C 1.169659640000 1.672056300000 1.773752430000 1.000000000000 N1 N 1.214581530000 1.542109970000 1.507105990000 1.000000000000 N2 N 1.035054500000 1.037379020000 0.872105530000 1.000000000000 N3 N 0.537671720000 0.436598850000 0.437096900000 1.000000000000 N4 N 0.262263390000 0.183234370000 0.327973210000 1.000000000000 N5 N -0.302915600000 -0.325838190000 0.122299090000 1.000000000000 N6 N 0.329840170000 0.940281700000 1.509420610000 1.000000000000 N7 N 0.606110110000 1.195832250000 1.620997520000 1.000000000000 H1 H 0.690544250000 0.312166230000 0.057603750000 1.000000000000 H2 H -0.155568460000 -0.465072290000 -0.275944770000 1.000000000000 H3 H -0.525994690000 -0.490464790000 0.101485840000 1.000000000000 H4 H -0.229252850000 0.388793940000 1.226407360000 1.000000000000 H5 H 0.186620340000 1.081945320000 1.907064280000 1.000000000000 H6 H 1.022436310000 1.844455630000 2.226857720000 1.000000000000 H7 H 1.317524740000 2.072137310000 2.270806940000 1.000000000000 #END data_mol8b_opt_9-QR-9-2367-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.4301 _cell_length_b 15.0437 _cell_length_c 10.7931 _cell_angle_alpha 90.0 _cell_angle_beta 83.8261 _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 0.420237280000 1.094539250000 0.915264520000 1.000000000000 C2 C 0.467244490000 1.179653950000 0.859128240000 1.000000000000 C3 C 0.464723460000 1.331476080000 0.861496320000 1.000000000000 C4 C 0.460994080000 1.483046760000 0.865449840000 1.000000000000 C5 C 0.409799580000 1.564102060000 0.925449100000 1.000000000000 C6 C 0.459557220000 1.643210280000 0.866799870000 1.000000000000 C7 C 0.459458720000 1.795532900000 0.866632980000 1.000000000000 C8 C 0.562253400000 1.799416750000 0.745940200000 1.000000000000 C9 C 0.613496590000 1.722697830000 0.685886590000 1.000000000000 C10 C 0.563628530000 1.639319660000 0.744629090000 1.000000000000 C11 C 0.565320240000 1.486851890000 0.742887720000 1.000000000000 C12 C 0.568760510000 1.335311790000 0.738986990000 1.000000000000 C13 C 0.619921250000 1.254275910000 0.678652110000 1.000000000000 C14 C 0.569443250000 1.175795270000 0.738399720000 1.000000000000 C15 C 0.610522570000 1.088192550000 0.690024350000 1.000000000000 N1 N 0.562248720000 1.014872470000 0.747452210000 1.000000000000 N2 N 0.463523900000 1.018295210000 0.864455690000 1.000000000000 N3 N 0.416346960000 1.253641690000 0.918845970000 1.000000000000 N4 N 0.412986710000 1.406312250000 0.922106660000 1.000000000000 N5 N 0.409821950000 1.722444060000 0.925033670000 1.000000000000 N6 N 0.613769660000 1.564566480000 0.685898890000 1.000000000000 N7 N 0.616935920000 1.412043910000 0.682238460000 1.000000000000 H1 H 0.343115910000 1.093785960000 1.006674030000 1.000000000000 H2 H 0.332499800000 1.563386660000 1.016386670000 1.000000000000 H3 H 0.419129220000 1.857407040000 0.913874250000 1.000000000000 H4 H 0.596962980000 1.863762630000 0.705006110000 1.000000000000 H5 H 0.690857960000 1.720908680000 0.594945380000 1.000000000000 H6 H 0.697034240000 1.256614620000 0.587516910000 1.000000000000 H7 H 0.687407310000 1.080943040000 0.598942830000 1.000000000000 #END data_mol8b_opt_14-QR-14-315-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.1517 _cell_length_b 5.0545 _cell_length_c 30.9023 _cell_angle_alpha 90.0 _cell_angle_beta 69.6552 _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 0.040657830000 0.613417420000 0.150673250000 1.000000000000 C2 C 0.088893600000 0.537658850000 0.102827250000 1.000000000000 C3 C 0.248015390000 0.594273340000 0.026355920000 1.000000000000 C4 C 0.408062140000 0.653603630000 -0.049851310000 1.000000000000 C5 C 0.534736430000 0.794165950000 -0.085593140000 1.000000000000 C6 C 0.575219140000 0.710851110000 -0.130623760000 1.000000000000 C7 C 0.733178310000 0.762523150000 -0.207567610000 1.000000000000 C8 C 0.651636770000 0.536644870000 -0.219978370000 1.000000000000 C9 C 0.529428220000 0.397448270000 -0.186431310000 1.000000000000 C10 C 0.484563890000 0.479530130000 -0.139236060000 1.000000000000 C11 C 0.325087000000 0.424258080000 -0.062384100000 1.000000000000 C12 C 0.165002900000 0.365352940000 0.013812490000 1.000000000000 C13 C 0.037971380000 0.224578280000 0.049515770000 1.000000000000 C14 C -0.000986970000 0.309895760000 0.094324320000 1.000000000000 C15 C -0.126312690000 0.189271170000 0.134379470000 1.000000000000 N1 N -0.161457020000 0.271677570000 0.176380650000 1.000000000000 N2 N -0.074538880000 0.491891440000 0.184780940000 1.000000000000 N3 N 0.208053760000 0.675219690000 0.070630430000 1.000000000000 N4 N 0.368655040000 0.733904290000 -0.006192060000 1.000000000000 N5 N 0.698730640000 0.847529490000 -0.165598450000 1.000000000000 N6 N 0.365345990000 0.343459190000 -0.106567250000 1.000000000000 N7 N 0.204381730000 0.284762650000 -0.029853590000 1.000000000000 H1 H 0.105007290000 0.784287670000 0.158966960000 1.000000000000 H2 H 0.598537370000 0.964910330000 -0.077358860000 1.000000000000 H3 H 0.830887240000 0.872563580000 -0.234726660000 1.000000000000 H4 H 0.689367260000 0.481617770000 -0.256019680000 1.000000000000 H5 H 0.463049320000 0.225771820000 -0.193401060000 1.000000000000 H6 H -0.024438900000 0.054471280000 0.040444870000 1.000000000000 H7 H -0.198721640000 0.016248230000 0.130155870000 1.000000000000 #END data_mol8b_opt_2-QR-2-227-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.8543 _cell_length_b 5.9111 _cell_length_c 13.2167 _cell_angle_alpha 95.9666 _cell_angle_beta 118.08580000000002 _cell_angle_gamma 79.8031 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 0.150428570000 0.738601720000 0.028191620000 1.000000000000 C2 C 0.199471890000 0.732373160000 0.148730080000 1.000000000000 C3 C 0.197295060000 0.581121210000 0.300116930000 1.000000000000 C4 C 0.193851850000 0.427899690000 0.450297830000 1.000000000000 C5 C 0.140975420000 0.266976970000 0.494575900000 1.000000000000 C6 C 0.192801890000 0.269812690000 0.610777840000 1.000000000000 C7 C 0.193115570000 0.121431650000 0.764313220000 1.000000000000 C8 C 0.299735560000 0.282248380000 0.843411280000 1.000000000000 C9 C 0.352673510000 0.439011110000 0.803537330000 1.000000000000 C10 C 0.300724190000 0.440228050000 0.682966920000 1.000000000000 C11 C 0.302065330000 0.591365280000 0.530466080000 1.000000000000 C12 C 0.305230290000 0.744575610000 0.380222870000 1.000000000000 C13 C 0.358099930000 0.906055770000 0.336094550000 1.000000000000 C14 C 0.305509030000 0.901029490000 0.219893880000 1.000000000000 C15 C 0.347896860000 1.052570310000 0.161724100000 1.000000000000 N1 N 0.297585130000 1.045585230000 0.052225030000 1.000000000000 N2 N 0.195123180000 0.882323020000 -0.016983190000 1.000000000000 N3 N 0.146880100000 0.578712560000 0.186075860000 1.000000000000 N4 N 0.143842060000 0.425444320000 0.337742110000 1.000000000000 N5 N 0.141438040000 0.113092520000 0.654309210000 1.000000000000 N6 N 0.352522060000 0.593257560000 0.644255570000 1.000000000000 N7 N 0.355406430000 0.747125000000 0.492855520000 1.000000000000 H1 H 0.070378280000 0.614395220000 -0.029329280000 1.000000000000 H2 H 0.060791360000 0.143592650000 0.437243890000 1.000000000000 H3 H 0.151457790000 -0.003365790000 0.797210200000 1.000000000000 H4 H 0.335913690000 0.275319300000 0.933712070000 1.000000000000 H5 H 0.432909810000 0.564823640000 0.858362270000 1.000000000000 H6 H 0.438125790000 1.028256830000 0.395097760000 1.000000000000 H7 H 0.427677230000 1.184125990000 0.210987070000 1.000000000000 #END data_mol8b_opt_2-QR-2-754-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.3755 _cell_length_b 4.4281 _cell_length_c 17.5809 _cell_angle_alpha 130.1966 _cell_angle_beta 59.6484 _cell_angle_gamma 134.7448 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 0.855116310000 0.742758690000 0.797703950000 1.000000000000 C2 C 0.801981480000 0.431315310000 0.703311050000 1.000000000000 C3 C 0.807254310000 0.278823400000 0.550326910000 1.000000000000 C4 C 0.814082570000 0.132593710000 0.397803830000 1.000000000000 C5 C 0.874193230000 0.282807790000 0.325032750000 1.000000000000 C6 C 0.818550160000 -0.033274170000 0.236179840000 1.000000000000 C7 C 0.821387450000 -0.196812870000 0.082239340000 1.000000000000 C8 C 0.703766150000 -0.677626960000 0.059927230000 1.000000000000 C9 C 0.643688850000 -0.832710120000 0.128306040000 1.000000000000 C10 C 0.699334960000 -0.511622480000 0.221496950000 1.000000000000 C11 C 0.694630640000 -0.355403710000 0.375301300000 1.000000000000 C12 C 0.687829790000 -0.208536130000 0.527861020000 1.000000000000 C13 C 0.627359960000 -0.359491440000 0.600639270000 1.000000000000 C14 C 0.684108370000 -0.040151860000 0.688972670000 1.000000000000 C15 C 0.635181490000 -0.137032130000 0.770185360000 1.000000000000 N1 N 0.689793220000 0.167180090000 0.852893170000 1.000000000000 N2 N 0.804055480000 0.623833110000 0.867031260000 1.000000000000 N3 N 0.861683030000 0.587887870000 0.637627330000 1.000000000000 N4 N 0.867835200000 0.438160840000 0.483940780000 1.000000000000 N5 N 0.876898480000 0.112004900000 0.164991920000 1.000000000000 N6 N 0.640589800000 -0.663634510000 0.288084220000 1.000000000000 N7 N 0.633996790000 -0.514633160000 0.441690590000 1.000000000000 H1 H 0.944316960000 1.103181220000 0.812211980000 1.000000000000 H2 H 0.962875810000 0.642424530000 0.339572090000 1.000000000000 H3 H 0.868675680000 -0.076413710000 0.026914080000 1.000000000000 H4 H 0.665109650000 -0.907993030000 -0.011314390000 1.000000000000 H5 H 0.554958880000 -1.189766370000 0.116283570000 1.000000000000 H6 H 0.538481030000 -0.720957120000 0.584515510000 1.000000000000 H7 H 0.546146100000 -0.487658830000 0.763806430000 1.000000000000 #END data_mol8b_opt_2-QR-2-91-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2087 _cell_length_b 17.6195 _cell_length_c 14.1913 _cell_angle_alpha 131.9431 _cell_angle_beta 17.2522 _cell_angle_gamma 122.67579999999998 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 0.242952070000 0.302916220000 0.124401360000 1.000000000000 C2 C 0.187685570000 0.206640490000 0.123391450000 1.000000000000 C3 C 0.355059110000 0.053560780000 -0.043758420000 1.000000000000 C4 C 0.526015470000 -0.098939650000 -0.212920690000 1.000000000000 C5 C 0.768514330000 -0.170082040000 -0.397681170000 1.000000000000 C6 C 0.699074370000 -0.260565140000 -0.386848800000 1.000000000000 C7 C 0.859801840000 -0.414529030000 -0.549823060000 1.000000000000 C8 C 0.548459140000 -0.440097080000 -0.356901580000 1.000000000000 C9 C 0.310387060000 -0.373344040000 -0.176679700000 1.000000000000 C10 C 0.375631590000 -0.278539970000 -0.183169980000 1.000000000000 C11 C 0.209830330000 -0.124780920000 -0.016994210000 1.000000000000 C12 C 0.039552560000 0.027627640000 0.151520010000 1.000000000000 C13 C -0.203137500000 0.098598020000 0.336115030000 1.000000000000 C14 C -0.130612830000 0.188706240000 0.323285030000 1.000000000000 C15 C -0.349189980000 0.268484900000 0.495594190000 1.000000000000 N1 N -0.277760590000 0.353030180000 0.481533970000 1.000000000000 N2 N 0.029715020000 0.370823660000 0.288841480000 1.000000000000 N3 N 0.421875040000 0.142603220000 -0.053235160000 1.000000000000 N4 N 0.592640810000 -0.011196210000 -0.222920070000 1.000000000000 N5 N 0.935130270000 -0.330196990000 -0.566876920000 1.000000000000 N6 N 0.143039400000 -0.213527980000 -0.007154550000 1.000000000000 N7 N -0.027502240000 -0.060103880000 0.161866600000 1.000000000000 H1 H 0.479537480000 0.320281720000 -0.022462160000 1.000000000000 H2 H 1.005114670000 -0.153006860000 -0.545072430000 1.000000000000 H3 H 1.048727610000 -0.468584390000 -0.693263130000 1.000000000000 H4 H 0.509665010000 -0.512479860000 -0.359137730000 1.000000000000 H5 H 0.071013770000 -0.387873100000 -0.026480150000 1.000000000000 H6 H -0.437802760000 0.079745220000 0.481325140000 1.000000000000 H7 H -0.593448070000 0.259274340000 0.650564030000 1.000000000000 #END data_mol8b_opt_15-QR-15-4543-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.9047 _cell_length_b 15.0567 _cell_length_c 12.4107 _cell_angle_alpha 90.0 _cell_angle_beta 40.437 _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 0.122115200000 0.344672150000 0.895225650000 1.000000000000 C2 C 0.124140530000 0.429680660000 0.946451550000 1.000000000000 C3 C 0.123022570000 0.581370640000 0.945600010000 1.000000000000 C4 C 0.121768930000 0.732809860000 0.943434160000 1.000000000000 C5 C 0.118642210000 0.813828630000 0.889810470000 1.000000000000 C6 C 0.120513230000 0.892832470000 0.943799180000 1.000000000000 C7 C 0.119362890000 1.045020130000 0.945492780000 1.000000000000 C8 C 0.124345210000 1.048829400000 1.055120130000 1.000000000000 C9 C 0.127436560000 0.972143110000 1.108845410000 1.000000000000 C10 C 0.125613220000 0.888873270000 1.054694750000 1.000000000000 C11 C 0.126860310000 0.736539580000 1.054703150000 1.000000000000 C12 C 0.128235240000 0.585131790000 1.056601090000 1.000000000000 C13 C 0.131537690000 0.504133310000 1.110241320000 1.000000000000 C14 C 0.129506750000 0.425756400000 1.055456720000 1.000000000000 C15 C 0.132314450000 0.338203600000 1.098256890000 1.000000000000 N1 N 0.130220800000 0.264980540000 1.045844210000 1.000000000000 N2 N 0.124860340000 0.268466040000 0.940488000000 1.000000000000 N3 N 0.121055890000 0.503637800000 0.893053440000 1.000000000000 N4 N 0.119933740000 0.656176260000 0.891329980000 1.000000000000 N5 N 0.117497670000 0.972030450000 0.891717310000 1.000000000000 N6 N 0.128620350000 0.814151670000 1.107263810000 1.000000000000 N7 N 0.130028680000 0.661762640000 1.108869660000 1.000000000000 H1 H 0.117952110000 0.343970910000 0.812883140000 1.000000000000 H2 H 0.114792510000 0.813166950000 0.807373190000 1.000000000000 H3 H 0.116927900000 1.106867310000 0.903230170000 1.000000000000 H4 H 0.125583830000 1.113094350000 1.092890060000 1.000000000000 H5 H 0.131277800000 0.970302280000 1.191309860000 1.000000000000 H6 H 0.135561930000 0.506417940000 1.192556340000 1.000000000000 H7 H 0.136509460000 0.330909230000 1.180247730000 1.000000000000 #END data_mol8b_opt_2-QR-2-11742-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.6519 _cell_length_b 7.284 _cell_length_c 54.566 _cell_angle_alpha 103.5488 _cell_angle_beta 28.0262 _cell_angle_gamma 129.8699 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 0.067732520000 0.589926490000 0.432561800000 1.000000000000 C2 C 0.145012680000 0.637132100000 0.394369370000 1.000000000000 C3 C 0.909679240000 1.095946530000 0.241912350000 1.000000000000 C4 C 1.682416280000 1.559454440000 0.088450960000 1.000000000000 C5 C 2.450917940000 2.020070040000 -0.041410360000 1.000000000000 C6 C 2.481303280000 2.038564970000 -0.071335400000 1.000000000000 C7 C 3.232070700000 2.488790340000 -0.222087440000 1.000000000000 C8 C 2.509841630000 2.056094150000 -0.126193550000 1.000000000000 C9 C 1.762380620000 1.608087300000 -0.000579220000 1.000000000000 C10 C 1.711607600000 1.577403360000 0.033483430000 1.000000000000 C11 C 0.948499370000 1.119816130000 0.185943270000 1.000000000000 C12 C 0.176974600000 0.657277760000 0.339232890000 1.000000000000 C13 C -0.592527910000 0.196380880000 0.469224220000 1.000000000000 C14 C -0.613721350000 0.183179480000 0.497706550000 1.000000000000 C15 C -1.342455510000 -0.253404520000 0.624357550000 1.000000000000 N1 N -1.353142450000 -0.260532470000 0.649739640000 1.000000000000 N2 N -0.620349410000 0.177577770000 0.550033120000 1.000000000000 N3 N 0.876763900000 1.075664210000 0.271760230000 1.000000000000 N4 N 1.651335330000 1.540492550000 0.117694000000 1.000000000000 N5 N 3.230112810000 2.487424700000 -0.197952330000 1.000000000000 N6 N 0.981892620000 1.140005910000 0.156068180000 1.000000000000 N7 N 0.207208870000 0.675642790000 0.310104050000 1.000000000000 H1 H 0.623307480000 0.922051250000 0.358061670000 1.000000000000 H2 H 3.005532960000 2.352197800000 -0.115790610000 1.000000000000 H3 H 3.827629310000 2.845770070000 -0.322417550000 1.000000000000 H4 H 2.576135440000 2.096044540000 -0.156127940000 1.000000000000 H5 H 1.195217330000 1.268380320000 0.076306890000 1.000000000000 H6 H -1.139280650000 -0.130680710000 0.542018440000 1.000000000000 H7 H -1.935604530000 -0.608092950000 0.706526220000 1.000000000000 #END data_mol8b_opt_14-QR-14-2646-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.082 _cell_length_b 4.0698 _cell_length_c 32.6622 _cell_angle_alpha 90.0 _cell_angle_beta 116.66500000000002 _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 0.554761480000 0.897696920000 0.849465360000 1.000000000000 C2 C 0.596648770000 0.965389090000 0.897076590000 1.000000000000 C3 C 0.753573870000 0.911517090000 0.973328780000 1.000000000000 C4 C 0.911534240000 0.855253310000 1.049321770000 1.000000000000 C5 C 1.042364080000 0.725794100000 1.085056910000 1.000000000000 C6 C 1.076201410000 0.800833910000 1.129863730000 1.000000000000 C7 C 1.231650930000 0.751631650000 1.206586040000 1.000000000000 C8 C 1.138995410000 0.957949860000 1.218768700000 1.000000000000 C9 C 1.012552780000 1.086110200000 1.185222040000 1.000000000000 C10 C 0.974422670000 1.012229800000 1.138256540000 1.000000000000 C11 C 0.817291980000 1.064703350000 1.061622410000 1.000000000000 C12 C 0.659365740000 1.120429760000 0.985637340000 1.000000000000 C13 C 0.528235530000 1.249888250000 0.949936450000 1.000000000000 C14 C 0.495953390000 1.173142110000 0.905355290000 1.000000000000 C15 C 0.367705410000 1.284334510000 0.865335200000 1.000000000000 N1 N 0.338875340000 1.210324370000 0.823552350000 1.000000000000 N2 N 0.436191770000 1.009657040000 0.815373480000 1.000000000000 N3 N 0.720041790000 0.838792610000 0.929277000000 1.000000000000 N4 N 0.878535550000 0.782970960000 1.005879860000 1.000000000000 N5 N 1.203749700000 0.674918180000 1.164830570000 1.000000000000 N6 N 0.851051880000 1.137525930000 1.105588030000 1.000000000000 N7 N 0.692303070000 1.193031490000 1.029086930000 1.000000000000 H1 H 0.627290090000 0.742042520000 0.841349660000 1.000000000000 H2 H 1.114459960000 0.569901110000 1.076993070000 1.000000000000 H3 H 1.332670240000 0.650289630000 1.233742370000 1.000000000000 H4 H 1.171939390000 1.007349050000 1.254640480000 1.000000000000 H5 H 0.937904610000 1.242920720000 1.192025600000 1.000000000000 H6 H 0.457582600000 1.404963160000 0.958830150000 1.000000000000 H7 H 0.287270120000 1.442078690000 0.869393360000 1.000000000000 #END data_mol8b_opt_14-QR-14-2679-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.5987 _cell_length_b 15.0513 _cell_length_c 12.4091 _cell_angle_alpha 90.0 _cell_angle_beta 79.58290000000001 _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 0.255277370000 0.595711720000 0.225440070000 1.000000000000 C2 C 0.252262980000 0.680912110000 0.172382550000 1.000000000000 C3 C 0.252546180000 0.832651760000 0.175289950000 1.000000000000 C4 C 0.253045750000 0.984136420000 0.179658080000 1.000000000000 C5 C 0.256076660000 1.065012900000 0.237239930000 1.000000000000 C6 C 0.253541100000 1.144215490000 0.181537810000 1.000000000000 C7 C 0.253978470000 1.296461150000 0.181927890000 1.000000000000 C8 C 0.248447740000 1.300619920000 0.066671450000 1.000000000000 C9 C 0.245436440000 1.224077740000 0.009049910000 1.000000000000 C10 C 0.247925360000 1.140607140000 0.064839710000 1.000000000000 C11 C 0.247366990000 0.988220800000 0.062638600000 1.000000000000 C12 C 0.246621250000 0.836766650000 0.058411610000 1.000000000000 C13 C 0.243249410000 0.755910430000 0.000627920000 1.000000000000 C14 C 0.246057470000 0.677332510000 0.057301090000 1.000000000000 C15 C 0.243312180000 0.589885320000 0.010880720000 1.000000000000 N1 N 0.246269680000 0.516470620000 0.065269230000 1.000000000000 N2 N 0.252608900000 0.519622990000 0.176679920000 1.000000000000 N3 N 0.255307180000 0.754725250000 0.229652960000 1.000000000000 N4 N 0.255554790000 0.907310880000 0.233444730000 1.000000000000 N5 N 0.256437330000 1.223275440000 0.237444530000 1.000000000000 N6 N 0.245009380000 1.066026680000 0.008478710000 1.000000000000 N7 N 0.244199590000 0.913590010000 0.004503990000 1.000000000000 H1 H 0.260222380000 0.594748930000 0.312466900000 1.000000000000 H2 H 0.260408930000 1.064089200000 0.324031590000 1.000000000000 H3 H 0.256334880000 1.358195480000 0.227267610000 1.000000000000 H4 H 0.246700450000 1.365027040000 0.027828800000 1.000000000000 H5 H 0.241152230000 1.222498170000 -0.077774500000 1.000000000000 H6 H 0.238553640000 0.758457150000 -0.086215770000 1.000000000000 H7 H 0.238389480000 0.582848600000 -0.075872900000 1.000000000000 #END data_mol8b_opt_14-QR-14-2716-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.5281 _cell_length_b 12.4073 _cell_length_c 15.9902 _cell_angle_alpha 90.0 _cell_angle_beta 110.103 _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 0.651782580000 0.219563280000 0.404253100000 1.000000000000 C2 C 0.566838400000 0.166211890000 0.319034420000 1.000000000000 C3 C 0.415071890000 0.169197780000 0.167298540000 1.000000000000 C4 C 0.263679720000 0.173668260000 0.015814290000 1.000000000000 C5 C 0.182154350000 0.231596090000 -0.065028310000 1.000000000000 C6 C 0.103833160000 0.175653540000 -0.144269120000 1.000000000000 C7 C -0.048138960000 0.176140740000 -0.296520810000 1.000000000000 C8 C -0.050618110000 0.060304550000 -0.300756610000 1.000000000000 C9 C 0.026590680000 0.002340610000 -0.224248810000 1.000000000000 C10 C 0.109133210000 0.058364190000 -0.140738610000 1.000000000000 C11 C 0.261239830000 0.056052920000 0.011653560000 1.000000000000 C12 C 0.412356500000 0.051695630000 0.163114880000 1.000000000000 C13 C 0.493546440000 -0.006472610000 0.243946880000 1.000000000000 C14 C 0.571445210000 0.050471710000 0.322557010000 1.000000000000 C15 C 0.659143560000 0.003731220000 0.409984930000 1.000000000000 N1 N 0.732157100000 0.058410320000 0.483422850000 1.000000000000 N2 N 0.728329060000 0.170496220000 0.480315870000 1.000000000000 N3 N 0.492413750000 0.223827700000 0.245253840000 1.000000000000 N4 N 0.339712750000 0.227693840000 0.092674920000 1.000000000000 N5 N 0.024098110000 0.231891090000 -0.223294760000 1.000000000000 N6 N 0.184393780000 0.001671710000 -0.066192610000 1.000000000000 N7 N 0.336416950000 -0.002440970000 0.086253610000 1.000000000000 H1 H 0.652213810000 0.307115720000 0.405251400000 1.000000000000 H2 H 0.181972300000 0.318844000000 -0.064051470000 1.000000000000 H3 H -0.110411550000 0.221748880000 -0.358227640000 1.000000000000 H4 H -0.114398010000 0.021299480000 -0.365190610000 1.000000000000 H5 H 0.029326190000 -0.084935370000 -0.222723970000 1.000000000000 H6 H 0.491758230000 -0.093813210000 0.241357740000 1.000000000000 H7 H 0.666723110000 -0.083548080000 0.416985710000 1.000000000000 #END data_mol8b_opt_2-QR-2-11890-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.4681 _cell_length_b 8.7446 _cell_length_c 9.695 _cell_angle_alpha 130.1172 _cell_angle_beta 89.8874 _cell_angle_gamma 63.0368 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 0.101835310000 0.225852430000 0.485827050000 1.000000000000 C2 C 0.039830050000 0.113202430000 0.357506840000 1.000000000000 C3 C -0.112291550000 0.116720740000 0.206144380000 1.000000000000 C4 C -0.264724100000 0.123267620000 0.056109200000 1.000000000000 C5 C -0.369959520000 0.242686670000 0.020077530000 1.000000000000 C6 C -0.424575440000 0.124415340000 -0.104690650000 1.000000000000 C7 C -0.575984410000 0.122564090000 -0.258760910000 1.000000000000 C8 C -0.530252880000 -0.119400640000 -0.355064590000 1.000000000000 C9 C -0.429301560000 -0.238981710000 -0.323466180000 1.000000000000 C10 C -0.370501780000 -0.120440440000 -0.194273870000 1.000000000000 C11 C -0.218185020000 -0.122378100000 -0.041485430000 1.000000000000 C12 C -0.065960530000 -0.128557690000 0.108801070000 1.000000000000 C13 C 0.039189330000 -0.248306900000 0.144872830000 1.000000000000 C14 C 0.092867920000 -0.128071980000 0.269633320000 1.000000000000 C15 C 0.199694490000 -0.223884920000 0.321401670000 1.000000000000 N1 N 0.249345360000 -0.108604820000 0.438936920000 1.000000000000 N2 N 0.198463570000 0.124884990000 0.524102260000 1.000000000000 N3 N -0.058231950000 0.232078210000 0.328356850000 1.000000000000 N4 N -0.211613620000 0.237460490000 0.176896990000 1.000000000000 N5 N -0.527304270000 0.240364500000 -0.140185750000 1.000000000000 N6 N -0.272031030000 -0.237418690000 -0.163677180000 1.000000000000 N7 N -0.118973500000 -0.243030800000 -0.012143610000 1.000000000000 H1 H 0.065493540000 0.408298940000 0.555824220000 1.000000000000 H2 H -0.406515760000 0.424809170000 0.090250100000 1.000000000000 H3 H -0.656923130000 0.216635340000 -0.285140710000 1.000000000000 H4 H -0.577456450000 -0.202034240000 -0.451371680000 1.000000000000 H5 H -0.390218350000 -0.421145060000 -0.391164390000 1.000000000000 H6 H 0.073987260000 -0.430463620000 0.073257700000 1.000000000000 H7 H 0.243879090000 -0.405626560000 0.259713660000 1.000000000000 #END data_mol8b_opt_14-QR-14-1997-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0609 _cell_length_b 12.406 _cell_length_c 14.3379 _cell_angle_alpha 90.0 _cell_angle_beta 152.9676 _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 0.365313170000 0.771589520000 0.772860020000 1.000000000000 C2 C 0.445788660000 0.825123800000 0.767465290000 1.000000000000 C3 C 0.597977130000 0.822601160000 0.768102340000 1.000000000000 C4 C 0.749934180000 0.818591690000 0.768763760000 1.000000000000 C5 C 0.836456230000 0.760999890000 0.775359620000 1.000000000000 C6 C 0.910159010000 0.817086290000 0.769051610000 1.000000000000 C7 C 1.062376910000 0.817052250000 0.769132130000 1.000000000000 C8 C 1.055097230000 0.932707170000 0.755891120000 1.000000000000 C9 C 0.972895730000 0.990347630000 0.749282340000 1.000000000000 C10 C 0.894967880000 0.934168730000 0.755637620000 1.000000000000 C11 C 0.742457400000 0.936024280000 0.755381760000 1.000000000000 C12 C 0.590754250000 0.939927710000 0.754983740000 1.000000000000 C13 C 0.504506550000 0.997768560000 0.748688260000 1.000000000000 C14 C 0.431339110000 0.940677850000 0.754889100000 1.000000000000 C15 C 0.339549560000 0.987087790000 0.749801650000 1.000000000000 N1 N 0.271113560000 0.932267200000 0.755501820000 1.000000000000 N2 N 0.284514140000 0.820351610000 0.767352000000 1.000000000000 N3 N 0.525180080000 0.767821220000 0.773977130000 1.000000000000 N4 N 0.678368470000 0.764424520000 0.774794570000 1.000000000000 N5 N 0.994739750000 0.761177900000 0.775502600000 1.000000000000 N6 N 0.814828040000 0.990544870000 0.749145490000 1.000000000000 N7 N 0.662228610000 0.994203180000 0.748847980000 1.000000000000 H1 H 0.372354960000 0.684159860000 0.782113230000 1.000000000000 H2 H 0.844011510000 0.673890700000 0.785173390000 1.000000000000 H3 H 1.128577850000 0.771703590000 0.774349410000 1.000000000000 H4 H 1.115668830000 0.971839950000 0.751498830000 1.000000000000 H5 H 0.962788240000 1.077475870000 0.739409010000 1.000000000000 H6 H 0.498870830000 1.084985040000 0.739225860000 1.000000000000 H7 H 0.324513100000 1.074220160000 0.740547510000 1.000000000000 #END data_mol8b_opt_2-QR-2-334-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.8237 _cell_length_b 5.7222 _cell_length_c 19.804 _cell_angle_alpha 59.5155 _cell_angle_beta 131.114 _cell_angle_gamma 84.7778 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 0.922382750000 0.161842520000 0.287010180000 1.000000000000 C2 C 0.887098140000 0.207473880000 0.195619280000 1.000000000000 C3 C 0.733300920000 0.209177070000 0.043518300000 1.000000000000 C4 C 0.578271250000 0.209889210000 -0.108230620000 1.000000000000 C5 C 0.444318030000 0.164436600000 -0.182984810000 1.000000000000 C6 C 0.416884060000 0.213077100000 -0.268949830000 1.000000000000 C7 C 0.264655590000 0.217325800000 -0.421980290000 1.000000000000 C8 C 0.367074140000 0.313418160000 -0.439336630000 1.000000000000 C9 C 0.496731570000 0.359049250000 -0.368949570000 1.000000000000 C10 C 0.528378180000 0.310145490000 -0.278664290000 1.000000000000 C11 C 0.682452590000 0.307347300000 -0.125683100000 1.000000000000 C12 C 0.837556110000 0.306117210000 0.026174150000 1.000000000000 C13 C 0.971983070000 0.351213080000 0.101045760000 1.000000000000 C14 C 0.997688160000 0.302138220000 0.186384890000 1.000000000000 C15 C 1.128091960000 0.337730340000 0.269134590000 1.000000000000 N1 N 1.150531670000 0.291101620000 0.348902180000 1.000000000000 N2 N 1.043472960000 0.199974800000 0.357995330000 1.000000000000 N3 N 0.760434470000 0.162144040000 0.127908150000 1.000000000000 N4 N 0.605050320000 0.163008710000 -0.024903250000 1.000000000000 N5 N 0.286337330000 0.168886760000 -0.342045210000 1.000000000000 N6 N 0.654886100000 0.354832400000 -0.210119750000 1.000000000000 N7 N 0.810804600000 0.353246230000 -0.057210100000 1.000000000000 H1 H 0.842169650000 0.090561400000 0.297555740000 1.000000000000 H2 H 0.364841480000 0.092398400000 -0.172213330000 1.000000000000 H3 H 0.161146990000 0.181438830000 -0.478871310000 1.000000000000 H4 H 0.338793610000 0.347605210000 -0.508507230000 1.000000000000 H5 H 0.578683050000 0.431129170000 -0.377235330000 1.000000000000 H6 H 1.050227790000 0.422763700000 0.088813940000 1.000000000000 H7 H 1.216003160000 0.408593090000 0.266648200000 1.000000000000 #END data_mol8b_opt_2-QR-2-3888-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.8921 _cell_length_b 11.4892 _cell_length_c 10.3634 _cell_angle_alpha 88.2138 _cell_angle_beta 108.006 _cell_angle_gamma 23.2336 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 0.242228620000 0.135346680000 0.769547290000 1.000000000000 C2 C 0.235470790000 0.079525340000 0.882500560000 1.000000000000 C3 C 0.082227910000 0.234248450000 0.881271550000 1.000000000000 C4 C -0.072779630000 0.392282180000 0.877041320000 1.000000000000 C5 C -0.235978830000 0.621662050000 0.759834960000 1.000000000000 C6 C -0.232516430000 0.551899830000 0.878297240000 1.000000000000 C7 C -0.382373440000 0.699968800000 0.882411140000 1.000000000000 C8 C -0.218467240000 0.401055560000 1.122410100000 1.000000000000 C9 C -0.059452840000 0.175739140000 1.239842360000 1.000000000000 C10 C -0.058888380000 0.241684840000 1.121047010000 1.000000000000 C11 C 0.093720030000 0.088784540000 1.120686830000 1.000000000000 C12 C 0.248295020000 -0.068362130000 1.124543330000 1.000000000000 C13 C 0.411510710000 -0.297615840000 1.242064360000 1.000000000000 C14 C 0.406194850000 -0.225128990000 1.121673120000 1.000000000000 C15 C 0.559388130000 -0.431071080000 1.215363750000 1.000000000000 N1 N 0.552529970000 -0.360073620000 1.099972720000 1.000000000000 N2 N 0.387817280000 -0.066078740000 0.868525390000 1.000000000000 N3 N 0.079688780000 0.301172900000 0.765729100000 1.000000000000 N4 N -0.075735180000 0.459192160000 0.762661240000 1.000000000000 N5 N -0.391531140000 0.775216960000 0.764502560000 1.000000000000 N6 N 0.096388010000 0.021519820000 1.235928760000 1.000000000000 N7 N 0.251501580000 -0.135771470000 1.239204960000 1.000000000000 H1 H 0.116926410000 0.361683280000 0.588645570000 1.000000000000 H2 H -0.361444750000 0.848575090000 0.579231450000 1.000000000000 H3 H -0.508985440000 0.878748250000 0.790052380000 1.000000000000 H4 H -0.225054920000 0.361280280000 1.205312640000 1.000000000000 H5 H 0.068559450000 -0.053786450000 1.420451150000 1.000000000000 H6 H 0.535176540000 -0.522395250000 1.422711710000 1.000000000000 H7 H 0.692160510000 -0.664475700000 1.395448010000 1.000000000000 #END data_mol8b_opt_14-QR-14-341-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.8047 _cell_length_b 29.0358 _cell_length_c 9.7095 _cell_angle_alpha 90.0 _cell_angle_beta 146.8962 _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 0.649707200000 0.349302040000 0.901186430000 1.000000000000 C2 C 0.739597730000 0.397084890000 0.972692130000 1.000000000000 C3 C 0.620801610000 0.473674250000 0.905544800000 1.000000000000 C4 C 0.497958470000 0.550003670000 0.835636200000 1.000000000000 C5 C 0.274345430000 0.585938470000 0.687810500000 1.000000000000 C6 C 0.375932430000 0.630899650000 0.767275510000 1.000000000000 C7 C 0.263861620000 0.707957980000 0.705069850000 1.000000000000 C8 C 0.590407550000 0.720106920000 0.933999490000 1.000000000000 C9 C 0.810971650000 0.686370110000 1.080159710000 1.000000000000 C10 C 0.712259270000 0.639241060000 1.002225660000 1.000000000000 C11 C 0.829624050000 0.562270110000 1.068098270000 1.000000000000 C12 C 0.952137700000 0.485949960000 1.137611340000 1.000000000000 C13 C 1.176439250000 0.450051010000 1.285700730000 1.000000000000 C14 C 1.071534920000 0.405316130000 1.204130050000 1.000000000000 C15 C 1.268109010000 0.365087180000 1.332181820000 1.000000000000 N1 N 1.165881510000 0.323159950000 1.253196850000 1.000000000000 N2 N 0.844633740000 0.315024730000 1.029399960000 1.000000000000 N3 N 0.522004810000 0.429469030000 0.828358360000 1.000000000000 N4 N 0.400093930000 0.506411640000 0.759068210000 1.000000000000 N5 N 0.158452030000 0.666061750000 0.623514760000 1.000000000000 N6 N 0.927778010000 0.606387040000 1.145083980000 1.000000000000 N7 N 1.050314320000 0.529549160000 1.214459440000 1.000000000000 H1 H 0.401264420000 0.341212850000 0.727753700000 1.000000000000 H2 H 0.026775670000 0.577904090000 0.514592880000 1.000000000000 H3 H 0.089218310000 0.735267330000 0.589448330000 1.000000000000 H4 H 0.654560630000 0.756106610000 0.985708380000 1.000000000000 H5 H 1.060437910000 0.693138400000 1.254475360000 1.000000000000 H6 H 1.423114070000 0.458920590000 1.458222010000 1.000000000000 H7 H 1.521588610000 0.369101120000 1.508307770000 1.000000000000 #END data_mol8b_opt_14-QR-14-3372-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.9934 _cell_length_b 8.2551 _cell_length_c 29.4859 _cell_angle_alpha 90.0 _cell_angle_beta 78.9528 _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 0.805536660000 0.233993190000 0.350605330000 1.000000000000 C2 C 0.669204100000 0.220920870000 0.398262420000 1.000000000000 C3 C 0.628076050000 0.283189270000 0.474765930000 1.000000000000 C4 C 0.589982600000 0.346734020000 0.551010150000 1.000000000000 C5 C 0.684275170000 0.428873060000 0.586983180000 1.000000000000 C6 C 0.543996150000 0.411570440000 0.631810680000 1.000000000000 C7 C 0.497341200000 0.472040170000 0.708775690000 1.000000000000 C8 C 0.256796700000 0.373265080000 0.720744710000 1.000000000000 C9 C 0.161065420000 0.292810130000 0.686966820000 1.000000000000 C10 C 0.302877570000 0.308475670000 0.639974680000 1.000000000000 C11 C 0.345834660000 0.246348660000 0.563094760000 1.000000000000 C12 C 0.384344380000 0.182758960000 0.486863060000 1.000000000000 C13 C 0.289800390000 0.100216510000 0.450929560000 1.000000000000 C14 C 0.431782760000 0.118771240000 0.406326760000 1.000000000000 C15 C 0.362829860000 0.043595860000 0.366083620000 1.000000000000 N1 N 0.498331400000 0.062373590000 0.324278810000 1.000000000000 N2 N 0.728102760000 0.161377760000 0.316301310000 1.000000000000 N3 N 0.765027240000 0.300032790000 0.430688070000 1.000000000000 N4 N 0.725513410000 0.363348600000 0.507546660000 1.000000000000 N5 N 0.635403620000 0.491497620000 0.667010160000 1.000000000000 N6 N 0.209135950000 0.229914600000 0.607079950000 1.000000000000 N7 N 0.248514190000 0.166104410000 0.530332410000 1.000000000000 H1 H 0.986085700000 0.309977940000 0.342641430000 1.000000000000 H2 H 0.864639530000 0.504240570000 0.579080970000 1.000000000000 H3 H 0.572206960000 0.535929350000 0.736116640000 1.000000000000 H4 H 0.156117490000 0.364820790000 0.756645590000 1.000000000000 H5 H -0.018616180000 0.216465600000 0.693603750000 1.000000000000 H6 H 0.109013810000 0.025184790000 0.459670310000 1.000000000000 H7 H 0.185325560000 -0.035288110000 0.369977260000 1.000000000000 #END data_mol8b_opt_14-QR-14-7859-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9124 _cell_length_b 29.4495 _cell_length_c 10.996 _cell_angle_alpha 90.0 _cell_angle_beta 72.7565 _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 0.223570450000 0.351735270000 0.705264570000 1.000000000000 C2 C 0.246541270000 0.398702930000 0.739509060000 1.000000000000 C3 C 0.210977340000 0.474665650000 0.703068520000 1.000000000000 C4 C 0.174090130000 0.550383650000 0.665250450000 1.000000000000 C5 C 0.111795830000 0.586454250000 0.589702900000 1.000000000000 C6 C 0.137035980000 0.630611990000 0.628049900000 1.000000000000 C7 C 0.102808990000 0.707024160000 0.594077590000 1.000000000000 C8 C 0.190355800000 0.718194080000 0.708686370000 1.000000000000 C9 C 0.251697770000 0.684302780000 0.783319660000 1.000000000000 C10 C 0.227410380000 0.637995570000 0.745818100000 1.000000000000 C11 C 0.263118050000 0.561655830000 0.781629760000 1.000000000000 C12 C 0.300336190000 0.485944800000 0.819247300000 1.000000000000 C13 C 0.363364880000 0.449903890000 0.894924170000 1.000000000000 C14 C 0.336845100000 0.405980840000 0.855512410000 1.000000000000 C15 C 0.392446590000 0.365734130000 0.921273500000 1.000000000000 N1 N 0.366097920000 0.324580890000 0.883063580000 1.000000000000 N2 N 0.278158130000 0.317374320000 0.770898230000 1.000000000000 N3 N 0.185976020000 0.431251030000 0.665841530000 1.000000000000 N4 N 0.149686520000 0.507569700000 0.628311320000 1.000000000000 N5 N 0.076518980000 0.665903030000 0.554571910000 1.000000000000 N6 N 0.287295900000 0.604989590000 0.818761260000 1.000000000000 N7 N 0.324668840000 0.528766150000 0.856327460000 1.000000000000 H1 H 0.155636210000 0.344386130000 0.618404280000 1.000000000000 H2 H 0.045093820000 0.579149810000 0.502945320000 1.000000000000 H3 H 0.054236320000 0.734448440000 0.535016190000 1.000000000000 H4 H 0.205919190000 0.753594330000 0.733401710000 1.000000000000 H5 H 0.318883150000 0.690352270000 0.870673920000 1.000000000000 H6 H 0.430389390000 0.458031320000 0.981300330000 1.000000000000 H7 H 0.461898820000 0.369044830000 1.009630830000 1.000000000000 #END data_mol8b_opt_14-QR-14-6466-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.3891 _cell_length_b 15.0377 _cell_length_c 12.4392 _cell_angle_alpha 90.0 _cell_angle_beta 17.6151 _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 0.750099040000 0.903664840000 0.114254450000 1.000000000000 C2 C 0.748655950000 0.818376420000 0.063408780000 1.000000000000 C3 C 0.751719650000 0.666504600000 0.061327870000 1.000000000000 C4 C 0.754732560000 0.514887900000 0.060812250000 1.000000000000 C5 C 0.759973970000 0.433956480000 0.109950130000 1.000000000000 C6 C 0.757633180000 0.354668130000 0.058002740000 1.000000000000 C7 C 0.760264200000 0.202288140000 0.054143940000 1.000000000000 C8 C 0.752534920000 0.198092420000 -0.048659470000 1.000000000000 C9 C 0.747355480000 0.274685650000 -0.097935680000 1.000000000000 C10 C 0.749667870000 0.358245940000 -0.045860660000 1.000000000000 C11 C 0.746945090000 0.510766340000 -0.043670200000 1.000000000000 C12 C 0.744192710000 0.662353470000 -0.043472280000 1.000000000000 C13 C 0.739265830000 0.743265760000 -0.093369960000 1.000000000000 C14 C 0.741461240000 0.821928350000 -0.040182720000 1.000000000000 C15 C 0.737093430000 0.909440350000 -0.079602220000 1.000000000000 N1 N 0.738979960000 0.982933600000 -0.028164450000 1.000000000000 N2 N 0.745610700000 0.979807100000 0.072713040000 1.000000000000 N3 N 0.753708240000 0.744514310000 0.112547730000 1.000000000000 N4 N 0.756925890000 0.591796330000 0.111090680000 1.000000000000 N5 N 0.762778820000 0.275554540000 0.105612350000 1.000000000000 N6 N 0.744578290000 0.432876000000 -0.094016690000 1.000000000000 N7 N 0.741898880000 0.585446860000 -0.093695380000 1.000000000000 H1 H 0.755217330000 0.904650830000 0.193152700000 1.000000000000 H2 H 0.765672390000 0.434905470000 0.187585570000 1.000000000000 H3 H 0.764382460000 0.140512380000 0.092845410000 1.000000000000 H4 H 0.751064020000 0.133617420000 -0.085145120000 1.000000000000 H5 H 0.741556060000 0.276241930000 -0.175432270000 1.000000000000 H6 H 0.733953370000 0.740693630000 -0.171735860000 1.000000000000 H7 H 0.731825890000 0.916460870000 -0.157981470000 1.000000000000 #END data_mol8b_opt_2-QR-2-5762-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.0481 _cell_length_b 15.0916 _cell_length_c 9.1648 _cell_angle_alpha 100.7144 _cell_angle_beta 67.7515 _cell_angle_gamma 40.274300000000004 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 0.120520240000 0.578796850000 0.229184030000 1.000000000000 C2 C 0.182556410000 0.612924980000 0.117018910000 1.000000000000 C3 C 0.184650010000 0.763099930000 0.117944520000 1.000000000000 C4 C 0.185267500000 0.914264530000 0.121832320000 1.000000000000 C5 C 0.123582850000 1.046023090000 0.237933910000 1.000000000000 C6 C 0.189116680000 1.071395410000 0.120249230000 1.000000000000 C7 C 0.194389750000 1.219517340000 0.115843710000 1.000000000000 C8 C 0.324183270000 1.116876700000 -0.122263320000 1.000000000000 C9 C 0.386086730000 0.989280520000 -0.238599310000 1.000000000000 C10 C 0.320247150000 0.959877680000 -0.120570900000 1.000000000000 C11 C 0.316965500000 0.809969220000 -0.119885440000 1.000000000000 C12 C 0.315886290000 0.659162810000 -0.123375310000 1.000000000000 C13 C 0.377400620000 0.527496240000 -0.239753490000 1.000000000000 C14 C 0.311067310000 0.503453690000 -0.120180580000 1.000000000000 C15 C 0.359671270000 0.375830880000 -0.212913610000 1.000000000000 N1 N 0.296395970000 0.354493110000 -0.098338680000 1.000000000000 N2 N 0.172372070000 0.459908640000 0.131164170000 1.000000000000 N3 N 0.121014370000 0.737502700000 0.232698960000 1.000000000000 N4 N 0.122048340000 0.889380150000 0.235455720000 1.000000000000 N5 N 0.129188960000 1.199878940000 0.232975330000 1.000000000000 N6 N 0.380841600000 0.835329200000 -0.234383890000 1.000000000000 N7 N 0.379353500000 0.683860160000 -0.237288050000 1.000000000000 H1 H 0.023515440000 0.657814290000 0.408572960000 1.000000000000 H2 H 0.026121120000 1.125331350000 0.417091680000 1.000000000000 H3 H 0.145716670000 1.321392740000 0.207338840000 1.000000000000 H4 H 0.370220840000 1.143479580000 -0.204640350000 1.000000000000 H5 H 0.483559320000 0.907468200000 -0.417763040000 1.000000000000 H6 H 0.474542570000 0.450000910000 -0.418918870000 1.000000000000 H7 H 0.456106130000 0.289278080000 -0.391477910000 1.000000000000 #END data_mol8b_opt_15-QR-15-15539-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.3716 _cell_length_b 15.0459 _cell_length_c 12.4483 _cell_angle_alpha 90.0 _cell_angle_beta 105.5519 _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 0.377165700000 1.345256280000 0.007267750000 1.000000000000 C2 C 0.375572410000 1.430310010000 0.060398020000 1.000000000000 C3 C 0.377055990000 1.582107780000 0.058689810000 1.000000000000 C4 C 0.378536810000 1.733655780000 0.055498340000 1.000000000000 C5 C 0.381997310000 1.814745540000 -0.000725910000 1.000000000000 C6 C 0.379917740000 1.893793320000 0.054796910000 1.000000000000 C7 C 0.381145640000 2.046090170000 0.055498980000 1.000000000000 C8 C 0.375497930000 2.049876830000 0.169201210000 1.000000000000 C9 C 0.372065130000 1.973122730000 0.225492880000 1.000000000000 C10 C 0.374134510000 1.889805680000 0.169863980000 1.000000000000 C11 C 0.372832850000 1.737362080000 0.170956370000 1.000000000000 C12 C 0.371484550000 1.585844080000 0.174079140000 1.000000000000 C13 C 0.368178350000 1.504772680000 0.230594610000 1.000000000000 C14 C 0.370199750000 1.426353780000 0.174056300000 1.000000000000 C15 C 0.367352620000 1.338726430000 0.219290270000 1.000000000000 N1 N 0.369181000000 1.265465990000 0.164974000000 1.000000000000 N2 N 0.374215110000 1.268984160000 0.054846510000 1.000000000000 N3 N 0.378937860000 1.504333260000 0.004417280000 1.000000000000 N4 N 0.380511590000 1.656979850000 0.001865230000 1.000000000000 N5 N 0.383305600000 1.973060310000 0.000225460000 1.000000000000 N6 N 0.370764900000 1.815018110000 0.224918280000 1.000000000000 N7 N 0.369457630000 1.662517790000 0.227805660000 1.000000000000 H1 H 0.381069520000 1.344578120000 -0.078781930000 1.000000000000 H2 H 0.386187800000 1.814103380000 -0.086376270000 1.000000000000 H3 H 0.383867230000 2.107991680000 0.011221210000 1.000000000000 H4 H 0.374122840000 2.114178990000 0.207985560000 1.000000000000 H5 H 0.367825160000 1.971260900000 0.311141970000 1.000000000000 H6 H 0.364179200000 1.507036790000 0.316409380000 1.000000000000 H7 H 0.363383310000 1.331403480000 0.305004710000 1.000000000000 #END data_mol8b_opt_2-QR-2-8760-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.2843 _cell_length_b 20.5888 _cell_length_c 24.3148 _cell_angle_alpha 107.1465 _cell_angle_beta 75.7991 _cell_angle_gamma 31.835400000000003 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 0.166438020000 0.919237090000 0.388571220000 1.000000000000 C2 C -0.132375670000 1.055928650000 0.429836750000 1.000000000000 C3 C 0.169834900000 0.752467690000 0.279803240000 1.000000000000 C4 C 0.483898200000 0.441396510000 0.126742990000 1.000000000000 C5 C 1.125523800000 -0.035273160000 -0.082050710000 1.000000000000 C6 C 0.792153490000 0.128145220000 -0.028640710000 1.000000000000 C7 C 1.073281300000 -0.161890070000 -0.173182850000 1.000000000000 C8 C 0.091832180000 0.478356990000 0.088130410000 1.000000000000 C9 C -0.542240020000 0.947063210000 0.292932180000 1.000000000000 C10 C -0.215846750000 0.791188610000 0.243322180000 1.000000000000 C11 C -0.512722500000 1.091645880000 0.392143220000 1.000000000000 C12 C -0.825145260000 1.401655980000 0.544687470000 1.000000000000 C13 C -1.467976660000 1.879147760000 0.753713940000 1.000000000000 C14 C -1.125464710000 1.709273620000 0.697623690000 1.000000000000 C15 C -1.682956020000 2.135409780000 0.886781670000 1.000000000000 N1 N -1.350990650000 1.968824110000 0.831234860000 1.000000000000 N2 N -0.390640650000 1.337186510000 0.572498370000 1.000000000000 N3 N 0.493619460000 0.594404080000 0.228454680000 1.000000000000 N4 N 0.805081250000 0.284304050000 0.075536190000 1.000000000000 N5 N 1.416162640000 -0.335711130000 -0.231897090000 1.000000000000 N6 N -0.835566020000 1.249121940000 0.443391030000 1.000000000000 N7 N -1.147508190000 1.559510180000 0.596234600000 1.000000000000 H1 H 0.910348190000 0.432320520000 0.189696330000 1.000000000000 H2 H 1.868375480000 -0.521439690000 -0.280807320000 1.000000000000 H3 H 1.574978020000 -0.533556400000 -0.335764600000 1.000000000000 H4 H -0.123885950000 0.574959290000 0.116713400000 1.000000000000 H5 H -1.290023630000 1.438193580000 0.494162300000 1.000000000000 H6 H -2.207773830000 2.362235450000 0.950824400000 1.000000000000 H7 H -2.439163170000 2.635939970000 1.092595360000 1.000000000000 #END data_mol8b_opt_14-QR-14-578-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1065 _cell_length_b 9.9734 _cell_length_c 29.5679 _cell_angle_alpha 90.0 _cell_angle_beta 83.2176 _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 0.496304380000 0.275841090000 0.148582480000 1.000000000000 C2 C 0.461602450000 0.248192050000 0.101477650000 1.000000000000 C3 C 0.571499950000 0.293437770000 0.025478270000 1.000000000000 C4 C 0.683988180000 0.339991950000 -0.050275060000 1.000000000000 C5 C 0.840797100000 0.418568930000 -0.086240460000 1.000000000000 C6 C 0.798218610000 0.386497280000 -0.130548390000 1.000000000000 C7 C 0.904464270000 0.429357620000 -0.207006990000 1.000000000000 C8 C 0.705839250000 0.318385080000 -0.218440230000 1.000000000000 C9 C 0.551980210000 0.240976160000 -0.184655700000 1.000000000000 C10 C 0.591695740000 0.271953290000 -0.138196220000 1.000000000000 C11 C 0.482137410000 0.227301210000 -0.061813650000 1.000000000000 C12 C 0.369548840000 0.180964440000 0.013936650000 1.000000000000 C13 C 0.211918990000 0.102290460000 0.049876610000 1.000000000000 C14 C 0.256954460000 0.135417760000 0.093948680000 1.000000000000 C15 C 0.114764640000 0.065932280000 0.134120930000 1.000000000000 N1 N 0.159742470000 0.098208180000 0.175412870000 1.000000000000 N2 N 0.358129590000 0.207203860000 0.182857860000 1.000000000000 N3 N 0.613038680000 0.324481660000 0.069035570000 1.000000000000 N4 N 0.724951880000 0.370846580000 -0.007316880000 1.000000000000 N5 N 0.950767750000 0.462951560000 -0.165736770000 1.000000000000 N6 N 0.441443420000 0.196309830000 -0.105295190000 1.000000000000 N7 N 0.328507730000 0.149965120000 -0.029030550000 1.000000000000 H1 H 0.648900480000 0.360025030000 0.156118880000 1.000000000000 H2 H 0.992133710000 0.502705120000 -0.078740740000 1.000000000000 H3 H 1.026548630000 0.490692430000 -0.234347470000 1.000000000000 H4 H 0.682504730000 0.298582490000 -0.253947990000 1.000000000000 H5 H 0.398932890000 0.156093630000 -0.190900590000 1.000000000000 H6 H 0.061084930000 0.018659900000 0.041558470000 1.000000000000 H7 H -0.042855080000 -0.020226730000 0.130625610000 1.000000000000 #END data_mol8b_opt_2-QR-2-4354-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.6545 _cell_length_b 13.0506 _cell_length_c 13.186 _cell_angle_alpha 61.58330000000001 _cell_angle_beta 104.5933 _cell_angle_gamma 120.935 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 0.394062380000 0.141854070000 0.473598470000 1.000000000000 C2 C 0.461370780000 0.196057660000 0.352909110000 1.000000000000 C3 C 0.605757110000 0.192776390000 0.201658180000 1.000000000000 C4 C 0.750067920000 0.187937670000 0.051617550000 1.000000000000 C5 C 0.841694420000 0.128939090000 0.007649130000 1.000000000000 C6 C 0.901684370000 0.185570090000 -0.108727100000 1.000000000000 C7 C 1.045457320000 0.184728770000 -0.262140110000 1.000000000000 C8 C 1.018623130000 0.302300620000 -0.341727260000 1.000000000000 C9 C 0.931061490000 0.361322630000 -0.302159810000 1.000000000000 C10 C 0.867127240000 0.304632720000 -0.181417660000 1.000000000000 C11 C 0.722789560000 0.307337580000 -0.029046650000 1.000000000000 C12 C 0.578932510000 0.312149310000 0.121059930000 1.000000000000 C13 C 0.487778290000 0.371507050000 0.164881640000 1.000000000000 C14 C 0.428294000000 0.313779880000 0.281258620000 1.000000000000 C15 C 0.333802280000 0.361518540000 0.339163950000 1.000000000000 N1 N 0.278205480000 0.305993700000 0.448830790000 1.000000000000 N2 N 0.309422850000 0.191873510000 0.518506010000 1.000000000000 N3 N 0.546175750000 0.137375330000 0.315865490000 1.000000000000 N4 N 0.691719510000 0.133226590000 0.164340570000 1.000000000000 N5 N 0.991224830000 0.128308500000 -0.151956830000 1.000000000000 N6 N 0.781708330000 0.362349440000 -0.143006210000 1.000000000000 N7 N 0.637103860000 0.366940690000 0.008258370000 1.000000000000 H1 H 0.415211090000 0.052719490000 0.531481440000 1.000000000000 H2 H 0.863737960000 0.040322740000 0.065349290000 1.000000000000 H3 H 1.115803770000 0.138290640000 -0.294794530000 1.000000000000 H4 H 1.069122520000 0.341766310000 -0.432142270000 1.000000000000 H5 H 0.906560450000 0.449953520000 -0.357355710000 1.000000000000 H6 H 0.467811820000 0.460340910000 0.105515640000 1.000000000000 H7 H 0.305129930000 0.450383250000 0.289533410000 1.000000000000 #END data_mol8b_opt_2-QR-2-4808-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1186 _cell_length_b 10.3448 _cell_length_c 16.3346 _cell_angle_alpha 125.46780000000001 _cell_angle_beta 116.8961 _cell_angle_gamma 23.8343 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 0.809805800000 0.175839350000 0.118987780000 1.000000000000 C2 C 0.641982240000 0.219688190000 0.050948880000 1.000000000000 C3 C 0.495959770000 0.213396060000 -0.102011210000 1.000000000000 C4 C 0.352658860000 0.205610450000 -0.255222520000 1.000000000000 C5 C 0.362273800000 0.154372170000 -0.354949820000 1.000000000000 C6 C 0.197101930000 0.199529330000 -0.416262030000 1.000000000000 C7 C 0.047026760000 0.194872530000 -0.568975780000 1.000000000000 C8 C -0.136449390000 0.292572630000 -0.535793270000 1.000000000000 C9 C -0.150403100000 0.343704390000 -0.440399330000 1.000000000000 C10 C 0.019077170000 0.298663610000 -0.374829060000 1.000000000000 C11 C 0.166428510000 0.304921060000 -0.221379780000 1.000000000000 C12 C 0.309581100000 0.313035860000 -0.068187240000 1.000000000000 C13 C 0.299189780000 0.365033750000 0.031660510000 1.000000000000 C14 C 0.465553670000 0.318636360000 0.091980980000 1.000000000000 C15 C 0.479500210000 0.361002780000 0.194729700000 1.000000000000 N1 N 0.637525710000 0.315961980000 0.250559970000 1.000000000000 N2 N 0.809080440000 0.219587780000 0.211074820000 1.000000000000 N3 N 0.658166980000 0.168830160000 -0.041609140000 1.000000000000 N4 N 0.512576090000 0.161906420000 -0.195685400000 1.000000000000 N5 N 0.205842330000 0.149851700000 -0.513614690000 1.000000000000 N6 N 0.005182700000 0.348617700000 -0.281816390000 1.000000000000 N7 N 0.149602200000 0.356676910000 -0.127704150000 1.000000000000 H1 H 0.947206830000 0.100650670000 0.091576810000 1.000000000000 H2 H 0.498467140000 0.080451330000 -0.382186930000 1.000000000000 H3 H 0.056492000000 0.154627040000 -0.645543160000 1.000000000000 H4 H -0.260716940000 0.323809090000 -0.587744510000 1.000000000000 H5 H -0.284094390000 0.417623680000 -0.410655570000 1.000000000000 H6 H 0.160821230000 0.439602320000 0.057370950000 1.000000000000 H7 H 0.350483290000 0.436131460000 0.230062480000 1.000000000000 #END data_mol8b_opt_9-QR-9-3454-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.5 _cell_length_b 15.033 _cell_length_c 7.693 _cell_angle_alpha 90.0 _cell_angle_beta 84.9393 _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 0.412856320000 1.096782110000 0.025047150000 1.000000000000 C2 C 0.467009320000 1.182203310000 -0.025220900000 1.000000000000 C3 C 0.463490800000 1.334119500000 -0.022014350000 1.000000000000 C4 C 0.458500470000 1.485777130000 -0.017313850000 1.000000000000 C5 C 0.399044410000 1.566623070000 0.037448640000 1.000000000000 C6 C 0.456060580000 1.646045100000 -0.014852140000 1.000000000000 C7 C 0.455184010000 1.798473500000 -0.013804220000 1.000000000000 C8 C 0.573689280000 1.802893670000 -0.122613510000 1.000000000000 C9 C 0.633174560000 1.726387360000 -0.177386570000 1.000000000000 C10 C 0.576073720000 1.642692000000 -0.125052910000 1.000000000000 C11 C 0.578806270000 1.490126750000 -0.127837930000 1.000000000000 C12 C 0.583600570000 1.338499370000 -0.132604700000 1.000000000000 C13 C 0.643197610000 1.257674170000 -0.187819050000 1.000000000000 C14 C 0.585225940000 1.178875420000 -0.134421770000 1.000000000000 C15 C 0.633178390000 1.091426030000 -0.178858500000 1.000000000000 N1 N 0.577589150000 1.017801780000 -0.127402050000 1.000000000000 N2 N 0.463211020000 1.020710080000 -0.021423410000 1.000000000000 N3 N 0.407905160000 1.255978080000 0.029253610000 1.000000000000 N4 N 0.403458440000 1.408739290000 0.033235510000 1.000000000000 N5 N 0.398322860000 1.725076030000 0.038281760000 1.000000000000 N6 N 0.634262520000 1.568146940000 -0.178603830000 1.000000000000 N7 N 0.638785730000 1.415535290000 -0.183194740000 1.000000000000 H1 H 0.323522740000 1.095624560000 0.107817620000 1.000000000000 H2 H 0.309831790000 1.565505190000 0.119522600000 1.000000000000 H3 H 0.408369640000 1.860181420000 0.029287320000 1.000000000000 H4 H 0.613418700000 1.867464870000 -0.159046840000 1.000000000000 H5 H 0.722440040000 1.724999020000 -0.259458030000 1.000000000000 H6 H 0.732385310000 1.260417160000 -0.270223240000 1.000000000000 H7 H 0.722262270000 1.084573830000 -0.261382110000 1.000000000000 #END data_mol8b_opt_2-QR-2-11365-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.616 _cell_length_b 11.7391 _cell_length_c 23.5206 _cell_angle_alpha 154.5443 _cell_angle_beta 112.6218 _cell_angle_gamma 64.7121 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 0.734819780000 0.759544500000 0.365025060000 1.000000000000 C2 C 0.751896770000 0.767655880000 0.309047520000 1.000000000000 C3 C 0.905104610000 0.921537060000 0.310291040000 1.000000000000 C4 C 1.060053730000 1.077148420000 0.313020750000 1.000000000000 C5 C 1.211927210000 1.239687240000 0.371836320000 1.000000000000 C6 C 1.220488920000 1.237566610000 0.313040510000 1.000000000000 C7 C 1.371365460000 1.388094690000 0.311599920000 1.000000000000 C8 C 1.231482270000 1.226245630000 0.191842690000 1.000000000000 C9 C 1.083851670000 1.067911130000 0.132931130000 1.000000000000 C10 C 1.071138710000 1.065986330000 0.191878800000 1.000000000000 C11 C 0.917822220000 0.912739970000 0.191447910000 1.000000000000 C12 C 0.762789600000 0.757571750000 0.188923060000 1.000000000000 C13 C 0.610304370000 0.595037040000 0.129974390000 1.000000000000 C14 C 0.603829650000 0.598985260000 0.189719230000 1.000000000000 C15 C 0.459142740000 0.446237580000 0.142629790000 1.000000000000 N1 N 0.455194910000 0.451778990000 0.199882370000 1.000000000000 N2 N 0.598610900000 0.614485330000 0.315331160000 1.000000000000 N3 N 0.896458590000 0.922749130000 0.367614200000 1.000000000000 N4 N 1.051514750000 1.078803620000 0.369784610000 1.000000000000 N5 N 1.368418920000 1.395945010000 0.370149670000 1.000000000000 N6 N 0.927054290000 0.911374770000 0.134245890000 1.000000000000 N7 N 0.771282090000 0.755662870000 0.132011970000 1.000000000000 H1 H 0.843466690000 0.883264090000 0.455247130000 1.000000000000 H2 H 1.319629580000 1.363605640000 0.461953040000 1.000000000000 H3 H 1.488997910000 1.514179310000 0.357940410000 1.000000000000 H4 H 1.246512570000 1.233810070000 0.150732500000 1.000000000000 H5 H 0.973700390000 0.941432880000 0.042797630000 1.000000000000 H6 H 0.503721430000 0.472945560000 0.039868630000 1.000000000000 H7 H 0.342970950000 0.315005780000 0.052781240000 1.000000000000 #END data_mol8b_opt_2-QR-2-12142-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1866 _cell_length_b 13.3562 _cell_length_c 7.596 _cell_angle_alpha 66.1199 _cell_angle_beta 74.8382 _cell_angle_gamma 35.7084 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 0.270507980000 0.593139880000 0.371604790000 1.000000000000 C2 C 0.403030130000 0.404604530000 0.444674380000 1.000000000000 C3 C 0.708307170000 0.101096890000 0.596355210000 1.000000000000 C4 C 1.014077520000 -0.201399870000 0.748217410000 1.000000000000 C5 C 1.216732170000 -0.344647800000 0.841141540000 1.000000000000 C6 C 1.335215690000 -0.521950520000 0.908197490000 1.000000000000 C7 C 1.639632340000 -0.827272640000 1.060080080000 1.000000000000 C8 C 1.565673960000 -0.873667390000 1.039705210000 1.000000000000 C9 C 1.371646940000 -0.739127400000 0.951102410000 1.000000000000 C10 C 1.244710550000 -0.553237380000 0.879776360000 1.000000000000 C11 C 0.938729310000 -0.248234780000 0.727339670000 1.000000000000 C12 C 0.633189460000 0.054217970000 0.575322780000 1.000000000000 C13 C 0.430521300000 0.197320130000 0.482094250000 1.000000000000 C14 C 0.313917870000 0.373716170000 0.416058270000 1.000000000000 C15 C 0.106167110000 0.533804740000 0.318759220000 1.000000000000 N1 N -0.001819240000 0.699115990000 0.257593640000 1.000000000000 N2 N 0.083734760000 0.729685830000 0.285267560000 1.000000000000 N3 N 0.591339200000 0.275430540000 0.530530140000 1.000000000000 N4 N 0.898959330000 -0.029491770000 0.683174220000 1.000000000000 N5 N 1.533059200000 -0.662112660000 0.998912240000 1.000000000000 N6 N 1.055494120000 -0.422213580000 0.793422620000 1.000000000000 N7 N 0.748191560000 -0.117714840000 0.640417290000 1.000000000000 H1 H 0.330494090000 0.623891370000 0.389808940000 1.000000000000 H2 H 1.276792070000 -0.314122260000 0.858823180000 1.000000000000 H3 H 1.795318070000 -0.936161100000 1.131285330000 1.000000000000 H4 H 1.666629610000 -1.015717760000 1.095611510000 1.000000000000 H5 H 1.306547550000 -0.764634860000 0.930965930000 1.000000000000 H6 H 0.373765940000 0.163478680000 0.465709080000 1.000000000000 H7 H 0.030387130000 0.519196470000 0.292663650000 1.000000000000 #END data_mol8b_opt_2-QR-2-7479-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 106.7499 _cell_length_b 91.3714 _cell_length_c 40.4005 _cell_angle_alpha 177.558 _cell_angle_beta 2.1634 _cell_angle_gamma 177.3018 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 0.057885840000 0.585183330000 0.589849460000 1.000000000000 C2 C -0.246115200000 0.267565250000 0.678081140000 1.000000000000 C3 C -0.701450060000 -0.185854430000 0.833738430000 1.000000000000 C4 C -1.154581760000 -0.636940410000 0.988464530000 1.000000000000 C5 C -1.348154020000 -0.813706490000 1.072400820000 1.000000000000 C6 C -1.635703340000 -1.116884230000 1.151390720000 1.000000000000 C7 C -2.094465350000 -1.574994980000 1.306132890000 1.000000000000 C8 C -2.207628980000 -1.721367090000 1.306485370000 1.000000000000 C9 C -2.027151270000 -1.557710590000 1.226905630000 1.000000000000 C10 C -1.726697430000 -1.241541020000 1.143773170000 1.000000000000 C11 C -1.269128570000 -0.785079780000 0.988991890000 1.000000000000 C12 C -0.816239620000 -0.333696660000 0.835544300000 1.000000000000 C13 C -0.623263320000 -0.156931240000 0.753248810000 1.000000000000 C14 C -0.336507380000 0.145293260000 0.673825900000 1.000000000000 C15 C -0.113628830000 0.355019330000 0.584731270000 1.000000000000 N1 N 0.155828000000 0.638820960000 0.509275220000 1.000000000000 N2 N 0.244641000000 0.757839900000 0.511443470000 1.000000000000 N3 N -0.418607960000 0.111669840000 0.754594190000 1.000000000000 N4 N -0.875808870000 -0.343199330000 0.911536030000 1.000000000000 N5 N -1.825313410000 -1.290080480000 1.233665880000 1.000000000000 N6 N -1.551003060000 -1.082355370000 1.066085540000 1.000000000000 N7 N -1.095010570000 -0.627654550000 0.912008690000 1.000000000000 H1 H 0.137592490000 0.688467620000 0.588049150000 1.000000000000 H2 H -1.269421830000 -0.710277820000 1.073586740000 1.000000000000 H3 H -2.241037420000 -1.708292000000 1.370366300000 1.000000000000 H4 H -2.435823330000 -1.960418400000 1.370915520000 1.000000000000 H5 H -2.098302140000 -1.653687730000 1.222896920000 1.000000000000 H6 H -0.707330900000 -0.264983700000 0.755505570000 1.000000000000 H7 H -0.168940430000 0.276119060000 0.578257700000 1.000000000000 #END data_mol8b_opt_14-QR-14-4157-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.9303 _cell_length_b 15.0337 _cell_length_c 12.404 _cell_angle_alpha 90.0 _cell_angle_beta 125.18880000000001 _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 0.742474790000 0.595469950000 0.147591340000 1.000000000000 C2 C 0.747145510000 0.680806340000 0.202563440000 1.000000000000 C3 C 0.745965850000 0.832721250000 0.199065010000 1.000000000000 C4 C 0.744512810000 0.984379750000 0.193986580000 1.000000000000 C5 C 0.738793220000 1.065311540000 0.133957330000 1.000000000000 C6 C 0.743117310000 1.144644280000 0.191411120000 1.000000000000 C7 C 0.741878810000 1.297067230000 0.190395200000 1.000000000000 C8 C 0.751933860000 1.301308850000 0.309847150000 1.000000000000 C9 C 0.757612970000 1.224716440000 0.369895770000 1.000000000000 C10 C 0.753354290000 1.141110710000 0.312386050000 1.000000000000 C11 C 0.754786110000 0.988548170000 0.315295040000 1.000000000000 C12 C 0.756480850000 0.836920370000 0.320342370000 1.000000000000 C13 C 0.762550850000 0.756009340000 0.380731720000 1.000000000000 C14 C 0.757911640000 0.677301110000 0.322166750000 1.000000000000 C15 C 0.762940440000 0.589783640000 0.370759180000 1.000000000000 N1 N 0.758214060000 0.516245950000 0.314429950000 1.000000000000 N2 N 0.747459650000 0.519325610000 0.198491380000 1.000000000000 N3 N 0.741461150000 0.754666710000 0.142863660000 1.000000000000 N4 N 0.740278230000 0.907428060000 0.138481800000 1.000000000000 N5 N 0.737608100000 1.223758600000 0.133147920000 1.000000000000 N6 N 0.758878110000 1.066481400000 0.371106820000 1.000000000000 N7 N 0.760632380000 0.913869850000 0.375930070000 1.000000000000 H1 H 0.734098610000 0.594446380000 0.057040160000 1.000000000000 H2 H 0.731041820000 1.064327870000 0.043923900000 1.000000000000 H3 H 0.737415530000 1.358842860000 0.143147500000 1.000000000000 H4 H 0.754881000000 1.365817440000 0.349876440000 1.000000000000 H5 H 0.765330260000 1.223193900000 0.459947450000 1.000000000000 H6 H 0.770661240000 0.758618330000 0.470979090000 1.000000000000 H7 H 0.771324680000 0.582798170000 0.461045080000 1.000000000000 #END data_mol8b_opt_14-QR-14-1207-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.9161 _cell_length_b 15.0338 _cell_length_c 26.5669 _cell_angle_alpha 90.0 _cell_angle_beta 157.5169 _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 0.848916970000 0.595477390000 0.648060330000 1.000000000000 C2 C 1.063788590000 0.680809100000 0.702721230000 1.000000000000 C3 C 1.050915260000 0.832722290000 0.699129920000 1.000000000000 C4 C 1.032100960000 0.984379520000 0.694055560000 1.000000000000 C5 C 0.797718770000 1.065313250000 0.633989110000 1.000000000000 C6 C 1.023320980000 1.144642860000 0.691557460000 1.000000000000 C7 C 1.020642830000 1.297064690000 0.690640760000 1.000000000000 C8 C 1.488584740000 1.301301430000 0.810330420000 1.000000000000 C9 C 1.723096100000 1.224707070000 0.870425680000 1.000000000000 C10 C 1.497171780000 1.141104390000 0.812771780000 1.000000000000 C11 C 1.507206840000 0.988542800000 0.815562260000 1.000000000000 C12 C 1.525468410000 0.836915640000 0.820432800000 1.000000000000 C13 C 1.760696740000 0.756001790000 0.880633960000 1.000000000000 C14 C 1.531129150000 0.677297330000 0.822105600000 1.000000000000 C15 C 1.720258840000 0.589777820000 0.870549340000 1.000000000000 N1 N 1.499910700000 0.516244400000 0.814431840000 1.000000000000 N2 N 1.047452300000 0.519331240000 0.698931670000 1.000000000000 N3 N 0.830717910000 0.754671560000 0.643012780000 1.000000000000 N4 N 0.814254240000 0.907431030000 0.638481950000 1.000000000000 N5 N 0.795757340000 1.223758930000 0.633225800000 1.000000000000 N6 N 1.726548550000 1.066473260000 0.871557900000 1.000000000000 N7 N 1.743798810000 0.913862160000 0.876153120000 1.000000000000 H1 H 0.495510050000 0.594459460000 0.557851150000 1.000000000000 H2 H 0.445315190000 1.064333660000 0.543888170000 1.000000000000 H3 H 0.836107270000 1.358841790000 0.643345640000 1.000000000000 H4 H 1.645837820000 1.365807740000 0.850442600000 1.000000000000 H5 H 2.075646120000 1.223180590000 0.960581830000 1.000000000000 H6 H 2.113329500000 0.758605750000 0.970700920000 1.000000000000 H7 H 2.072611380000 0.582786860000 0.960508670000 1.000000000000 #END data_mol8b_opt_15-QR-15-15455-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.6513 _cell_length_b 3.8065 _cell_length_c 29.5543 _cell_angle_alpha 90.0 _cell_angle_beta 106.4037 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+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 0.177902260000 0.189177510000 0.149112540000 1.000000000000 C2 C 0.151382510000 0.061468750000 0.101729360000 1.000000000000 C3 C 0.154607610000 -0.028895980000 0.026058590000 1.000000000000 C4 C 0.158611020000 -0.117224220000 -0.049344610000 1.000000000000 C5 C 0.189286890000 -0.086027690000 -0.084687920000 1.000000000000 C6 C 0.161447610000 -0.214585150000 -0.129261800000 1.000000000000 C7 C 0.163430170000 -0.309212760000 -0.205390040000 1.000000000000 C8 C 0.103986450000 -0.475570490000 -0.217705580000 1.000000000000 C9 C 0.073342610000 -0.509546120000 -0.184533400000 1.000000000000 C10 C 0.101169920000 -0.378142950000 -0.137819370000 1.000000000000 C11 C 0.098244670000 -0.285955210000 -0.061783910000 1.000000000000 C12 C 0.094267440000 -0.197103670000 0.013598800000 1.000000000000 C13 C 0.063426050000 -0.228152120000 0.048890800000 1.000000000000 C14 C 0.091815520000 -0.098908230000 0.093254130000 1.000000000000 C15 C 0.066780730000 -0.109823710000 0.132859360000 1.000000000000 N1 N 0.094096890000 0.012615030000 0.174454020000 1.000000000000 N2 N 0.151822020000 0.167622940000 0.182838860000 1.000000000000 N3 N 0.181823830000 0.096574240000 0.069895260000 1.000000000000 N4 N 0.185500370000 0.007045810000 -0.006125820000 1.000000000000 N5 N 0.191228420000 -0.184566610000 -0.163848580000 1.000000000000 N6 N 0.071205140000 -0.411593620000 -0.105514560000 1.000000000000 N7 N 0.067332950000 -0.321670150000 -0.029623090000 1.000000000000 H1 H 0.222953810000 0.312397550000 0.157375930000 1.000000000000 H2 H 0.234105670000 0.037646370000 -0.076507190000 1.000000000000 H3 H 0.187556830000 -0.283397750000 -0.232246690000 1.000000000000 H4 H 0.084679890000 -0.570948520000 -0.253379370000 1.000000000000 H5 H 0.028488130000 -0.631778070000 -0.191460790000 1.000000000000 H6 H 0.018531440000 -0.352421090000 0.039867860000 1.000000000000 H7 H 0.021782400000 -0.227696480000 0.128624270000 1.000000000000 #END data_mol8b_opt_14-QR-14-5522-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9064 _cell_length_b 30.2158 _cell_length_c 10.5443 _cell_angle_alpha 90.0 _cell_angle_beta 93.6659 _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 0.379375670000 0.855553370000 0.718279400000 1.000000000000 C2 C 0.453610010000 0.901286340000 0.748461770000 1.000000000000 C3 C 0.408766770000 0.975231620000 0.705549870000 1.000000000000 C4 C 0.361129130000 1.048939980000 0.661282680000 1.000000000000 C5 C 0.235953850000 1.084034980000 0.582725280000 1.000000000000 C6 C 0.315565710000 1.127041170000 0.617245540000 1.000000000000 C7 C 0.274698700000 1.201428270000 0.576760230000 1.000000000000 C8 C 0.481323320000 1.212342630000 0.690286900000 1.000000000000 C9 C 0.605411730000 1.179369300000 0.767744210000 1.000000000000 C10 C 0.526828810000 1.134270100000 0.734252770000 1.000000000000 C11 C 0.571049190000 1.059953730000 0.776569300000 1.000000000000 C12 C 0.618819130000 0.986248950000 0.820635990000 1.000000000000 C13 C 0.744869590000 0.951178800000 0.899320570000 1.000000000000 C14 C 0.662993290000 0.908403530000 0.863716210000 1.000000000000 C15 C 0.770149610000 0.869236260000 0.932856130000 1.000000000000 N1 N 0.690646420000 0.829161260000 0.898214480000 1.000000000000 N2 N 0.487505770000 0.822118660000 0.786787250000 1.000000000000 N3 N 0.330785050000 0.932952890000 0.672084220000 1.000000000000 N4 N 0.284250240000 1.007243390000 0.628053450000 1.000000000000 N5 N 0.193965340000 1.161377260000 0.540822370000 1.000000000000 N6 N 0.648082160000 1.102158540000 0.809945850000 1.000000000000 N7 N 0.695771240000 1.027953950000 0.854005300000 1.000000000000 H1 H 0.221594800000 0.848377920000 0.632142270000 1.000000000000 H2 H 0.079524880000 1.076895670000 0.496687900000 1.000000000000 H3 H 0.176688560000 1.228109970000 0.515412270000 1.000000000000 H4 H 0.534424810000 1.246817700000 0.711940990000 1.000000000000 H5 H 0.762471950000 1.185287640000 0.854485110000 1.000000000000 H6 H 0.901534250000 0.959114770000 0.984906990000 1.000000000000 H7 H 0.929499800000 0.872480580000 1.020834800000 1.000000000000 #END data_mol8b_opt_2-QR-2-3695-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.1959 _cell_length_b 44.0098 _cell_length_c 18.3033 _cell_angle_alpha 172.2955 _cell_angle_beta 52.5149 _cell_angle_gamma 120.5868 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 0.717721320000 0.613511380000 0.648915510000 1.000000000000 C2 C 0.804038090000 0.683507040000 0.757854710000 1.000000000000 C3 C 0.956185550000 0.678511870000 0.592856070000 1.000000000000 C4 C 1.107912460000 0.671851450000 0.423445980000 1.000000000000 C5 C 1.188494700000 0.593820700000 0.126960660000 1.000000000000 C6 C 1.268156820000 0.668721000000 0.255193230000 1.000000000000 C7 C 1.420531650000 0.667703860000 0.100581920000 1.000000000000 C8 C 1.425337590000 0.823524040000 0.527428960000 1.000000000000 C9 C 1.349083360000 0.901614680000 0.819754480000 1.000000000000 C10 C 1.265190960000 0.826527270000 0.695275710000 1.000000000000 C11 C 1.112721330000 0.829922920000 0.856619810000 1.000000000000 C12 C 0.961295060000 0.835860040000 1.024101650000 1.000000000000 C13 C 0.881088900000 0.913466660000 1.319528180000 1.000000000000 C14 C 0.801806660000 0.837722870000 1.188248700000 1.000000000000 C15 C 0.714835200000 0.900193530000 1.448341320000 1.000000000000 N1 N 0.640471000000 0.828037800000 1.321738710000 1.000000000000 N2 N 0.641961910000 0.679441630000 0.907187980000 1.000000000000 N3 N 0.877501560000 0.606020440000 0.469897700000 1.000000000000 N4 N 1.030576910000 0.599657610000 0.300305330000 1.000000000000 N5 N 1.346982910000 0.592857600000 -0.033466100000 1.000000000000 N6 N 1.190861680000 0.902968960000 0.981072440000 1.000000000000 N7 N 1.038529310000 0.908413600000 1.148201540000 1.000000000000 H1 H 0.715454940000 0.497454160000 0.328555030000 1.000000000000 H2 H 1.186912770000 0.476815760000 -0.195815790000 1.000000000000 H3 H 1.482059110000 0.606216920000 -0.131044350000 1.000000000000 H4 H 1.490077790000 0.875715290000 0.607593620000 1.000000000000 H5 H 1.348099520000 1.018790880000 1.145477620000 1.000000000000 H6 H 0.884686800000 1.029767820000 1.638888220000 1.000000000000 H7 H 0.709060270000 1.015972640000 1.775895880000 1.000000000000 #END data_mol8b_opt_15-QR-15-5560-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 57.3443 _cell_length_b 3.7688 _cell_length_c 31.7468 _cell_angle_alpha 90.0 _cell_angle_beta 159.1485 _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 0.032964960000 0.328611660000 0.715117200000 1.000000000000 C2 C 0.052185710000 0.445900460000 0.706085760000 1.000000000000 C3 C 0.128410720000 0.519637410000 0.782808880000 1.000000000000 C4 C 0.205136160000 0.590993670000 0.860787250000 1.000000000000 C5 C 0.269930780000 0.553175090000 0.955104740000 1.000000000000 C6 C 0.285031670000 0.669981330000 0.940570690000 1.000000000000 C7 C 0.360413720000 0.746963050000 1.015113760000 1.000000000000 C8 C 0.312747640000 0.907067380000 0.907211770000 1.000000000000 C9 C 0.250076920000 0.947131000000 0.814967110000 1.000000000000 C10 C 0.232906360000 0.828097700000 0.827509170000 1.000000000000 C11 C 0.156674390000 0.753583590000 0.751173380000 1.000000000000 C12 C 0.080031380000 0.682477810000 0.673368180000 1.000000000000 C13 C 0.015168160000 0.721144220000 0.578899050000 1.000000000000 C14 C 0.000789070000 0.602945580000 0.594642640000 1.000000000000 C15 C -0.062430760000 0.622513670000 0.507791300000 1.000000000000 N1 N -0.075250940000 0.509660590000 0.523848320000 1.000000000000 N2 N -0.025656860000 0.356902460000 0.631553090000 1.000000000000 N3 N 0.113355260000 0.404831730000 0.796660630000 1.000000000000 N4 N 0.190381770000 0.477923300000 0.874646900000 1.000000000000 N5 N 0.348207490000 0.633617210000 1.032410110000 1.000000000000 N6 N 0.171747800000 0.867382580000 0.737419720000 1.000000000000 N7 N 0.094730110000 0.795555100000 0.659383350000 1.000000000000 H1 H 0.070012440000 0.207538420000 0.797580300000 1.000000000000 H2 H 0.306911490000 0.433462540000 1.037418850000 1.000000000000 H3 H 0.410471270000 0.716235150000 1.088432520000 1.000000000000 H4 H 0.327811690000 0.993199620000 0.901547980000 1.000000000000 H5 H 0.211843950000 1.065518210000 0.731396910000 1.000000000000 H6 H -0.021023830000 0.842373200000 0.497360220000 1.000000000000 H7 H -0.103313160000 0.739086570000 0.421688690000 1.000000000000 #END data_mol8b_opt_14-QR-14-6497-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.2497 _cell_length_b 30.0056 _cell_length_c 7.9223 _cell_angle_alpha 90.0 _cell_angle_beta 86.1402 _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 0.644961330000 0.143451740000 0.271901450000 1.000000000000 C2 C 0.558314290000 0.097831790000 0.283094420000 1.000000000000 C3 C 0.601134300000 0.023928440000 0.218101540000 1.000000000000 C4 C 0.646962970000 -0.049743000000 0.152013780000 1.000000000000 C5 C 0.782870530000 -0.084900150000 0.068308670000 1.000000000000 C6 C 0.689963170000 -0.127803150000 0.084633080000 1.000000000000 C7 C 0.728071400000 -0.202149850000 0.021794820000 1.000000000000 C8 C 0.496810510000 -0.212896670000 0.121225080000 1.000000000000 C9 C 0.361893810000 -0.179860150000 0.203191190000 1.000000000000 C10 C 0.453897680000 -0.134864670000 0.188519920000 1.000000000000 C11 C 0.412076040000 -0.060585470000 0.252986320000 1.000000000000 C12 C 0.366319860000 0.013087090000 0.318795940000 1.000000000000 C13 C 0.229723250000 0.048226090000 0.402484270000 1.000000000000 C14 C 0.324935050000 0.090892600000 0.385176860000 1.000000000000 C15 C 0.209708800000 0.130108640000 0.461654500000 1.000000000000 N1 N 0.301794500000 0.170074840000 0.444369730000 1.000000000000 N2 N 0.527941200000 0.176938590000 0.345858220000 1.000000000000 N3 N 0.691903980000 0.066100710000 0.202588780000 1.000000000000 N4 N 0.736643920000 -0.008147340000 0.136427540000 1.000000000000 N5 N 0.822006840000 -0.162198500000 0.003116030000 1.000000000000 N6 N 0.322027720000 -0.102691790000 0.268591060000 1.000000000000 N7 N 0.276475380000 -0.028518620000 0.334541480000 1.000000000000 H1 H 0.820775150000 0.150486500000 0.196358110000 1.000000000000 H2 H 0.957698330000 -0.077889540000 -0.007381330000 1.000000000000 H3 H 0.834585590000 -0.228880520000 -0.043328690000 1.000000000000 H4 H 0.434269460000 -0.247297220000 0.128839000000 1.000000000000 H5 H 0.186435330000 -0.185651530000 0.279969170000 1.000000000000 H6 H 0.054871540000 0.040426380000 0.477348960000 1.000000000000 H7 H 0.032511600000 0.127001850000 0.540259300000 1.000000000000 #END data_mol8b_opt_15-QR-15-9445-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.4251 _cell_length_b 15.0637 _cell_length_c 12.44 _cell_angle_alpha 90.0 _cell_angle_beta 75.5377 _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 0.369005020000 0.654822890000 0.267268110000 1.000000000000 C2 C 0.370925890000 0.569683660000 0.319929920000 1.000000000000 C3 C 0.371906090000 0.418071950000 0.316664330000 1.000000000000 C4 C 0.372912940000 0.266715630000 0.311909810000 1.000000000000 C5 C 0.371848090000 0.185917350000 0.254432200000 1.000000000000 C6 C 0.374107740000 0.106771930000 0.309579450000 1.000000000000 C7 C 0.375302440000 -0.045345120000 0.308743630000 1.000000000000 C8 C 0.378788740000 -0.049520050000 0.423282140000 1.000000000000 C9 C 0.379893840000 0.026947610000 0.480783950000 1.000000000000 C10 C 0.377578460000 0.110357330000 0.425572220000 1.000000000000 C11 C 0.376420360000 0.262614570000 0.428217060000 1.000000000000 C12 C 0.375284710000 0.413939810000 0.432896510000 1.000000000000 C13 C 0.376192350000 0.494717000000 0.490660140000 1.000000000000 C14 C 0.374019100000 0.573238980000 0.434488110000 1.000000000000 C15 C 0.374582500000 0.660603760000 0.480952040000 1.000000000000 N1 N 0.372639540000 0.733967080000 0.426972250000 1.000000000000 N2 N 0.369806520000 0.730838780000 0.315983260000 1.000000000000 N3 N 0.369837930000 0.495942820000 0.262770340000 1.000000000000 N4 N 0.370758660000 0.343485800000 0.258644060000 1.000000000000 N5 N 0.373054450000 0.027788240000 0.253784750000 1.000000000000 N6 N 0.378675810000 0.184865220000 0.481807870000 1.000000000000 N7 N 0.377488560000 0.337172040000 0.486258450000 1.000000000000 H1 H 0.366766210000 0.655801580000 0.180580060000 1.000000000000 H2 H 0.369319930000 0.186855460000 0.168133030000 1.000000000000 H3 H 0.374436350000 -0.107019580000 0.263498100000 1.000000000000 H4 H 0.380434990000 -0.113879550000 0.461711990000 1.000000000000 H5 H 0.382431050000 0.028510770000 0.567108480000 1.000000000000 H6 H 0.378554660000 0.492156330000 0.577100570000 1.000000000000 H7 H 0.376765110000 0.667617930000 0.567384040000 1.000000000000 #END data_mol8b_opt_2-QR-2-3432-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.0547 _cell_length_b 11.4605 _cell_length_c 8.2763 _cell_angle_alpha 81.4522 _cell_angle_beta 85.3574 _cell_angle_gamma 125.6456 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 0.268107520000 0.057614300000 0.827880120000 1.000000000000 C2 C 0.259606600000 0.099735350000 0.982492850000 1.000000000000 C3 C 0.259741220000 0.252413900000 1.131313060000 1.000000000000 C4 C 0.259975370000 0.405963560000 1.277975120000 1.000000000000 C5 C 0.269200620000 0.532132520000 1.284511460000 1.000000000000 C6 C 0.259669140000 0.566003910000 1.436508980000 1.000000000000 C7 C 0.259111990000 0.717083610000 1.589099400000 1.000000000000 C8 C 0.239889670000 0.628947680000 1.742984350000 1.000000000000 C9 C 0.230630630000 0.507036190000 1.740857830000 1.000000000000 C10 C 0.240232770000 0.469020570000 1.584455740000 1.000000000000 C11 C 0.240521830000 0.316362360000 1.434077140000 1.000000000000 C12 C 0.240560810000 0.163034460000 1.287270120000 1.000000000000 C13 C 0.231628820000 0.036826860000 1.281026350000 1.000000000000 C14 C 0.241098380000 0.004281780000 1.128388940000 1.000000000000 C15 C 0.233989810000 -0.119387810000 1.100754910000 1.000000000000 N1 N 0.242815670000 -0.148724610000 0.956269640000 1.000000000000 N2 N 0.260406610000 -0.056729000000 0.814702350000 1.000000000000 N3 N 0.268761740000 0.218645460000 0.982329430000 1.000000000000 N4 N 0.269119660000 0.372894610000 1.130854100000 1.000000000000 N5 N 0.268671190000 0.689048410000 1.443395880000 1.000000000000 N6 N 0.231146810000 0.350051610000 1.582663710000 1.000000000000 N7 N 0.231304370000 0.195975450000 1.434543230000 1.000000000000 H1 H 0.281859830000 0.126082580000 0.713852440000 1.000000000000 H2 H 0.283507300000 0.600638040000 1.170846780000 1.000000000000 H3 H 0.266408310000 0.814507650000 1.592288440000 1.000000000000 H4 H 0.233209970000 0.661656340000 1.858204860000 1.000000000000 H5 H 0.216272950000 0.436007930000 1.852046060000 1.000000000000 H6 H 0.217667550000 -0.029999550000 1.396401780000 1.000000000000 H7 H 0.220284960000 -0.195568890000 1.206382550000 1.000000000000 #END data_mol8b_opt_2-QR-2-783-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.7629 _cell_length_b 11.3057 _cell_length_c 11.2589 _cell_angle_alpha 51.9181 _cell_angle_beta 26.7758 _cell_angle_gamma 70.4191 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 0.412374330000 0.773166860000 0.859589540000 1.000000000000 C2 C 0.268442610000 0.824674800000 0.992966880000 1.000000000000 C3 C 0.119124670000 0.976741900000 1.142526400000 1.000000000000 C4 C -0.028209740000 1.129568210000 1.290259070000 1.000000000000 C5 C -0.046574100000 1.245025760000 1.320069030000 1.000000000000 C6 C -0.186792440000 1.289472540000 1.448603940000 1.000000000000 C7 C -0.339106730000 1.440724670000 1.600372350000 1.000000000000 C8 C -0.468855040000 1.374386370000 1.706450440000 1.000000000000 C9 C -0.454873390000 1.263211560000 1.680987810000 1.000000000000 C10 C -0.310313970000 1.214553210000 1.548185760000 1.000000000000 C11 C -0.159862830000 1.062027130000 1.397942340000 1.000000000000 C12 C -0.012640030000 0.909112130000 1.250598470000 1.000000000000 C13 C 0.005176750000 0.793282580000 1.221619750000 1.000000000000 C14 C 0.146034300000 0.750230850000 1.092422410000 1.000000000000 C15 C 0.182935340000 0.634890450000 1.046622090000 1.000000000000 N1 N 0.316351070000 0.595762200000 0.924135880000 1.000000000000 N2 N 0.435477490000 0.667790790000 0.826905040000 1.000000000000 N3 N 0.256869400000 0.932974460000 1.015904000000 1.000000000000 N4 N 0.107591660000 1.086356100000 1.165680280000 1.000000000000 N5 N -0.205205090000 1.402064290000 1.478174100000 1.000000000000 N6 N -0.296899760000 1.106118640000 1.523512430000 1.000000000000 N7 N -0.148484560000 0.952323700000 1.375104080000 1.000000000000 H1 H 0.508866960000 0.826035600000 0.780211820000 1.000000000000 H2 H 0.049064980000 1.297301580000 1.242086870000 1.000000000000 H3 H -0.351635910000 1.529683680000 1.621946040000 1.000000000000 H4 H -0.575843990000 1.414479440000 1.805258800000 1.000000000000 H5 H -0.547984320000 1.208478560000 1.756389920000 1.000000000000 H6 H -0.092486360000 0.742288410000 1.301967310000 1.000000000000 H7 H 0.094794730000 0.574279270000 1.117706130000 1.000000000000 #END data_mol8b_opt_2-QR-2-7890-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.5206 _cell_length_b 15.09 _cell_length_c 11.0229 _cell_angle_alpha 70.6807 _cell_angle_beta 25.5097 _cell_angle_gamma 52.9919 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 0.300206060000 0.062786840000 0.336901090000 1.000000000000 C2 C 0.402015660000 0.104057170000 0.289937510000 1.000000000000 C3 C 0.396190430000 0.257629470000 0.293772090000 1.000000000000 C4 C 0.387354700000 0.412202440000 0.299149030000 1.000000000000 C5 C 0.277166030000 0.539966460000 0.350859860000 1.000000000000 C6 C 0.383079390000 0.573347250000 0.302596330000 1.000000000000 C7 C 0.381625350000 0.725476840000 0.304703220000 1.000000000000 C8 C 0.601282060000 0.635342930000 0.203261670000 1.000000000000 C9 C 0.711511270000 0.511872270000 0.151583020000 1.000000000000 C10 C 0.605511360000 0.474291420000 0.199805320000 1.000000000000 C11 C 0.610469810000 0.320526380000 0.196042910000 1.000000000000 C12 C 0.619428600000 0.165995880000 0.190344160000 1.000000000000 C13 C 0.730515330000 0.037951550000 0.137871380000 1.000000000000 C14 C 0.622400930000 0.006079600000 0.187392560000 1.000000000000 C15 C 0.711707910000 -0.119201420000 0.145022840000 1.000000000000 N1 N 0.607544040000 -0.147693620000 0.193024480000 1.000000000000 N2 N 0.393674520000 -0.053017500000 0.292881550000 1.000000000000 N3 N 0.292379670000 0.224542760000 0.341376390000 1.000000000000 N4 N 0.284989570000 0.379649170000 0.345857610000 1.000000000000 N5 N 0.276168120000 0.697909560000 0.352724360000 1.000000000000 N6 N 0.713283430000 0.353819970000 0.149311100000 1.000000000000 N7 N 0.721879860000 0.198486090000 0.143693490000 1.000000000000 H1 H 0.133156870000 0.133327380000 0.414867970000 1.000000000000 H2 H 0.111497300000 0.610107720000 0.427558790000 1.000000000000 H3 H 0.294910680000 0.824125690000 0.345353900000 1.000000000000 H4 H 0.675102410000 0.667769170000 0.169704670000 1.000000000000 H5 H 0.877166520000 0.439231200000 0.074925970000 1.000000000000 H6 H 0.896842130000 -0.030763270000 0.060500630000 1.000000000000 H7 H 0.878225360000 -0.197482360000 0.067258880000 1.000000000000 #END data_mol8b_opt_2-QR-2-4138-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.7262 _cell_length_b 15.6156 _cell_length_c 7.5849 _cell_angle_alpha 49.7118 _cell_angle_beta 128.1907 _cell_angle_gamma 91.8911 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 0.242746900000 0.137392820000 0.732371630000 1.000000000000 C2 C 0.439780470000 0.091801440000 1.013392310000 1.000000000000 C3 C 0.740560910000 -0.059453090000 1.617993180000 1.000000000000 C4 C 1.040122690000 -0.211569780000 2.223179700000 1.000000000000 C5 C 1.171482370000 -0.332314710000 2.605222070000 1.000000000000 C6 C 1.358127680000 -0.370408170000 2.859810110000 1.000000000000 C7 C 1.661305290000 -0.520490870000 3.463805820000 1.000000000000 C8 C 1.729270690000 -0.442223040000 3.357402440000 1.000000000000 C9 C 1.606571550000 -0.325719060000 2.992503740000 1.000000000000 C10 C 1.411363800000 -0.283470260000 2.721078260000 1.000000000000 C11 C 1.108833090000 -0.131939190000 2.114584870000 1.000000000000 C12 C 0.809180080000 0.020165910000 1.509602520000 1.000000000000 C13 C 0.677861950000 0.141191310000 1.127337190000 1.000000000000 C14 C 0.492028540000 0.177870580000 0.876320660000 1.000000000000 C15 C 0.341723480000 0.297214920000 0.480067480000 1.000000000000 N1 N 0.167438240000 0.330330780000 0.247149780000 1.000000000000 N2 N 0.116336640000 0.247158290000 0.378696500000 1.000000000000 N3 N 0.557241180000 -0.021793360000 1.367112560000 1.000000000000 N4 N 0.859224370000 -0.174474330000 1.975988870000 1.000000000000 N5 N 1.486719570000 -0.488145510000 3.232851620000 1.000000000000 N6 N 1.291930160000 -0.169811100000 2.365308550000 1.000000000000 N7 N 0.990165750000 -0.016884880000 1.756680430000 1.000000000000 H1 H 0.196005040000 0.075792860000 0.821548900000 1.000000000000 H2 H 1.124752520000 -0.393501470000 2.694143580000 1.000000000000 H3 H 1.760848880000 -0.613637020000 3.756897000000 1.000000000000 H4 H 1.877709150000 -0.477814330000 3.571314680000 1.000000000000 H5 H 1.648347710000 -0.262072420000 2.893638070000 1.000000000000 H6 H 0.727738910000 0.200990560000 1.044697510000 1.000000000000 H7 H 0.372393010000 0.366476140000 0.359475740000 1.000000000000 #END data_mol8b_opt_2-QR-2-6203-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.5809 _cell_length_b 5.8512 _cell_length_c 11.4271 _cell_angle_alpha 118.062 _cell_angle_beta 119.71449999999999 _cell_angle_gamma 52.7469 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 0.136104800000 0.229168220000 0.937425270000 1.000000000000 C2 C 0.191385100000 0.315841380000 0.896037650000 1.000000000000 C3 C 0.189691710000 0.464773420000 0.742397090000 1.000000000000 C4 C 0.186435640000 0.613552640000 0.587838930000 1.000000000000 C5 C 0.128087020000 0.689303870000 0.459891770000 1.000000000000 C6 C 0.185752040000 0.771096920000 0.426783180000 1.000000000000 C7 C 0.186517890000 0.921074090000 0.274765310000 1.000000000000 C8 C 0.304544560000 0.933155040000 0.365438370000 1.000000000000 C9 C 0.362962720000 0.861690100000 0.489101470000 1.000000000000 C10 C 0.305192660000 0.775632650000 0.526382520000 1.000000000000 C11 C 0.306294710000 0.625596700000 0.680023600000 1.000000000000 C12 C 0.309519040000 0.476493790000 0.834383520000 1.000000000000 C13 C 0.368221780000 0.400326180000 0.962408840000 1.000000000000 C14 C 0.309467750000 0.319385960000 0.994141930000 1.000000000000 C15 C 0.356443030000 0.236070880000 1.119406400000 1.000000000000 N1 N 0.299958500000 0.160709310000 1.147924490000 1.000000000000 N2 N 0.185492090000 0.157421360000 1.053329370000 1.000000000000 N3 N 0.133280060000 0.384719670000 0.775394330000 1.000000000000 N4 N 0.130723530000 0.534314600000 0.620166880000 1.000000000000 N5 N 0.129126300000 0.845107580000 0.302014030000 1.000000000000 N6 N 0.362322320000 0.706053050000 0.647059990000 1.000000000000 N7 N 0.365313530000 0.555864740000 0.802176340000 1.000000000000 H1 H 0.046663640000 0.223228700000 0.866947070000 1.000000000000 H2 H 0.039154420000 0.682601420000 0.389445120000 1.000000000000 H3 H 0.140570520000 0.978767840000 0.175955640000 1.000000000000 H4 H 0.344828190000 0.999227440000 0.333206080000 1.000000000000 H5 H 0.451884560000 0.866005240000 0.562080860000 1.000000000000 H6 H 0.457382570000 0.408134540000 1.031206400000 1.000000000000 H7 H 0.445529410000 0.234152140000 1.197636880000 1.000000000000 #END data_mol8b_opt_15-QR-15-13927-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.3732 _cell_length_b 15.0395 _cell_length_c 12.4143 _cell_angle_alpha 90.0 _cell_angle_beta 76.2495 _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 0.130750180000 0.346405060000 0.476633880000 1.000000000000 C2 C 0.128238040000 0.431585490000 0.423790020000 1.000000000000 C3 C 0.127437120000 0.583447260000 0.426607720000 1.000000000000 C4 C 0.126758760000 0.735056540000 0.430874370000 1.000000000000 C5 C 0.128259110000 0.816087880000 0.488151570000 1.000000000000 C6 C 0.126001890000 0.895263190000 0.432655420000 1.000000000000 C7 C 0.125253040000 1.047628040000 0.432956660000 1.000000000000 C8 C 0.121459070000 1.051606360000 0.318212120000 1.000000000000 C9 C 0.119940550000 0.974912670000 0.260892570000 1.000000000000 C10 C 0.122202400000 0.891466080000 0.316479870000 1.000000000000 C11 C 0.122875880000 0.738957450000 0.314377000000 1.000000000000 C12 C 0.123432090000 0.587378300000 0.310260150000 1.000000000000 C13 C 0.121759270000 0.506366080000 0.252794170000 1.000000000000 C14 C 0.124157270000 0.427818030000 0.309248440000 1.000000000000 C15 C 0.122938590000 0.340228070000 0.263095250000 1.000000000000 N1 N 0.125358640000 0.266844240000 0.317263080000 1.000000000000 N2 N 0.129477210000 0.270179060000 0.428139040000 1.000000000000 N3 N 0.129787390000 0.505547610000 0.480759460000 1.000000000000 N4 N 0.128970920000 0.658257210000 0.484460030000 1.000000000000 N5 N 0.127431890000 0.974473790000 0.488267810000 1.000000000000 N6 N 0.120730010000 0.816737680000 0.260413040000 1.000000000000 N7 N 0.121262620000 0.664175470000 0.256550590000 1.000000000000 H1 H 0.133985800000 0.345582130000 0.563244910000 1.000000000000 H2 H 0.131185800000 0.815302190000 0.574550550000 1.000000000000 H3 H 0.126431760000 1.109482730000 0.478058530000 1.000000000000 H4 H 0.119836940000 1.116001590000 0.279508010000 1.000000000000 H5 H 0.117053590000 0.973193230000 0.174460320000 1.000000000000 H6 H 0.118639860000 0.508775040000 0.166355900000 1.000000000000 H7 H 0.119767540000 0.333045780000 0.176759660000 1.000000000000 #END data_mol8b_opt_1-QR-1-1063-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.6414 _cell_length_b 12.1017 _cell_length_c 4.5124 _cell_angle_alpha 29.924300000000002 _cell_angle_beta 61.89280000000001 _cell_angle_gamma 62.8922 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 0.932915710000 0.035754380000 0.417061140000 1.000000000000 C2 C 0.975569600000 0.191009000000 0.208082450000 1.000000000000 C3 C 1.127062600000 0.342261570000 -0.100848110000 1.000000000000 C4 C 1.279451520000 0.491451690000 -0.408661100000 1.000000000000 C5 C 1.403605910000 0.499799610000 -0.535935370000 1.000000000000 C6 C 1.438377860000 0.652697800000 -0.736053090000 1.000000000000 C7 C 1.588448420000 0.807878140000 -1.048458830000 1.000000000000 C8 C 1.503288480000 0.961007000000 -1.134921520000 1.000000000000 C9 C 1.383368170000 0.957148110000 -1.016601260000 1.000000000000 C10 C 1.344461420000 0.799749600000 -0.807554150000 1.000000000000 C11 C 1.192846470000 0.646745250000 -0.495993920000 1.000000000000 C12 C 1.040569960000 0.497257360000 -0.187469800000 1.000000000000 C13 C 0.916243980000 0.488998860000 -0.059485470000 1.000000000000 C14 C 0.882862340000 0.335615030000 0.139405090000 1.000000000000 C15 C 0.760862480000 0.305995700000 0.288344400000 1.000000000000 N1 N 0.730816930000 0.160984860000 0.474429450000 1.000000000000 N2 N 0.820294470000 0.020863960000 0.540667670000 1.000000000000 N3 N 1.092539470000 0.192563990000 0.094975880000 1.000000000000 N4 N 1.245540950000 0.343492680000 -0.214878530000 1.000000000000 N5 N 1.559442860000 0.661323450000 -0.860597450000 1.000000000000 N6 N 1.227450110000 0.796285470000 -0.692489020000 1.000000000000 N7 N 1.074394600000 0.645424420000 -0.381579550000 1.000000000000 H1 H 0.999440600000 -0.077200070000 0.475829500000 1.000000000000 H2 H 1.469923180000 0.386840260000 -0.475793560000 1.000000000000 H3 H 1.684288640000 0.812445430000 -1.144608120000 1.000000000000 H4 H 1.536563080000 1.077008830000 -1.293304180000 1.000000000000 H5 H 1.314569000000 1.067622740000 -1.071775730000 1.000000000000 H6 H 0.851444170000 0.603473280000 -0.122015880000 1.000000000000 H7 H 0.686683140000 0.410435150000 0.246105860000 1.000000000000 #END data_mol8b_opt_14-QR-14-1896-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.7382 _cell_length_b 12.2842 _cell_length_c 8.0141 _cell_angle_alpha 90.0 _cell_angle_beta 36.5251 _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 0.655584230000 0.025534320000 0.093868870000 1.000000000000 C2 C 0.575041970000 0.079087820000 0.159826680000 1.000000000000 C3 C 0.423153310000 0.076549790000 0.312895750000 1.000000000000 C4 C 0.271352490000 0.072538080000 0.466415860000 1.000000000000 C5 C 0.185651990000 0.014870370000 0.567994340000 1.000000000000 C6 C 0.111137920000 0.071045040000 0.627811020000 1.000000000000 C7 C -0.041129870000 0.071028460000 0.780859520000 1.000000000000 C8 C -0.035645740000 0.186863420000 0.744410580000 1.000000000000 C9 C 0.045721130000 0.244581390000 0.647183900000 1.000000000000 C10 C 0.124507530000 0.188309440000 0.583060270000 1.000000000000 C11 C 0.277077790000 0.190146820000 0.429188200000 1.000000000000 C12 C 0.428913710000 0.194025580000 0.275417180000 1.000000000000 C13 C 0.514712190000 0.251907730000 0.173354150000 1.000000000000 C14 C 0.588451820000 0.194750940000 0.114800560000 1.000000000000 C15 C 0.679860060000 0.241194060000 0.010251770000 1.000000000000 N1 N 0.748552990000 0.186337390000 -0.043600430000 1.000000000000 N2 N 0.735782170000 0.074351260000 0.000110450000 1.000000000000 N3 N 0.496415800000 0.021714000000 0.254263620000 1.000000000000 N4 N 0.343631850000 0.018292140000 0.408388760000 1.000000000000 N5 N 0.027409030000 0.015057940000 0.726910240000 1.000000000000 N6 N 0.203798400000 0.244764460000 0.488286570000 1.000000000000 N7 N 0.356618150000 0.248389860000 0.333521470000 1.000000000000 H1 H 0.649032660000 -0.061950560000 0.124576250000 1.000000000000 H2 H 0.179265060000 -0.072357120000 0.597870470000 1.000000000000 H3 H -0.106655170000 0.025617170000 0.858853610000 1.000000000000 H4 H -0.096781430000 0.226058390000 0.795333680000 1.000000000000 H5 H 0.054596620000 0.331833660000 0.614856030000 1.000000000000 H6 H 0.519592380000 0.339204230000 0.144611280000 1.000000000000 H7 H 0.694378180000 0.328383580000 -0.028352960000 1.000000000000 #END data_mol8b_opt_2-QR-2-5261-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.5738 _cell_length_b 14.762 _cell_length_c 6.7921 _cell_angle_alpha 133.6896 _cell_angle_beta 126.43399999999998 _cell_angle_gamma 58.5002 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 0.347241120000 0.825384030000 0.413225370000 1.000000000000 C2 C 0.497731840000 0.868722070000 0.611713480000 1.000000000000 C3 C 0.647191680000 1.020003530000 0.911056960000 1.000000000000 C4 C 0.794582500000 1.172185650000 1.209219200000 1.000000000000 C5 C 0.806135090000 1.295331660000 1.337226810000 1.000000000000 C6 C 0.953633660000 1.330958420000 1.525949930000 1.000000000000 C7 C 1.106590810000 1.480912730000 1.828007780000 1.000000000000 C8 C 1.250781320000 1.397667130000 1.901539730000 1.000000000000 C9 C 1.243642540000 1.278754610000 1.782170190000 1.000000000000 C10 C 1.091746280000 1.238986980000 1.584882880000 1.000000000000 C11 C 0.940855780000 1.087511900000 1.283536560000 1.000000000000 C12 C 0.793389310000 0.935390100000 0.985092490000 1.000000000000 C13 C 0.782187450000 0.812010760000 0.856895780000 1.000000000000 C14 C 0.634081310000 0.777801730000 0.669095440000 1.000000000000 C15 C 0.602409140000 0.656583520000 0.521478950000 1.000000000000 N1 N 0.462218560000 0.625793040000 0.345478160000 1.000000000000 N2 N 0.329817280000 0.713606250000 0.289649860000 1.000000000000 N3 N 0.502532140000 0.984703210000 0.725922890000 1.000000000000 N4 N 0.651791000000 1.137462020000 1.026361740000 1.000000000000 N5 N 0.965402940000 1.451034560000 1.651248590000 1.000000000000 N6 N 1.085045790000 1.122966850000 1.468724720000 1.000000000000 N7 N 0.936301590000 0.970048130000 1.168110800000 1.000000000000 H1 H 0.240365250000 0.890611840000 0.362818000000 1.000000000000 H2 H 0.699738880000 1.360237510000 1.286406280000 1.000000000000 H3 H 1.113730980000 1.575955530000 1.924908090000 1.000000000000 H4 H 1.362885710000 1.431530330000 2.051357550000 1.000000000000 H5 H 1.347541250000 1.211380310000 1.828097740000 1.000000000000 H6 H 0.890376450000 0.748550240000 0.910589150000 1.000000000000 H7 H 0.700883370000 0.583708610000 0.555881200000 1.000000000000 #END data_mol8b_opt_14-QR-14-2693-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0725 _cell_length_b 12.2786 _cell_length_c 8.0154 _cell_angle_alpha 90.0 _cell_angle_beta 124.97580000000002 _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 0.155722610000 0.524552270000 0.751002630000 1.000000000000 C2 C 0.075062330000 0.578155480000 0.765221870000 1.000000000000 C3 C -0.076887590000 0.575626990000 0.763844080000 1.000000000000 C4 C -0.228669330000 0.571603490000 0.762190890000 1.000000000000 C5 C -0.314536540000 0.513952170000 0.745746120000 1.000000000000 C6 C -0.388793220000 0.570080910000 0.761312860000 1.000000000000 C7 C -0.540948920000 0.570030120000 0.760905520000 1.000000000000 C8 C -0.534959930000 0.685782530000 0.793572690000 1.000000000000 C9 C -0.453417250000 0.743481620000 0.810029310000 1.000000000000 C10 C -0.374914960000 0.687262620000 0.794409200000 1.000000000000 C11 C -0.222468880000 0.689138050000 0.795298660000 1.000000000000 C12 C -0.070802370000 0.693067380000 0.796673540000 1.000000000000 C13 C 0.014967680000 0.750983600000 0.812863610000 1.000000000000 C14 C 0.088578780000 0.693839050000 0.797231340000 1.000000000000 C15 C 0.179962350000 0.740310770000 0.810305250000 1.000000000000 N1 N 0.248685580000 0.685426110000 0.795541370000 1.000000000000 N2 N 0.236008130000 0.573369410000 0.764866580000 1.000000000000 N3 N -0.003706250000 0.520792150000 0.748924070000 1.000000000000 N4 N -0.156602290000 0.517392550000 0.747218180000 1.000000000000 N5 N -0.472711990000 0.514116940000 0.745300280000 1.000000000000 N6 N -0.295434940000 0.743694730000 0.810532230000 1.000000000000 N7 N -0.142829920000 0.747382300000 0.811768330000 1.000000000000 H1 H 0.149242970000 0.437012640000 0.727050620000 1.000000000000 H2 H -0.321206480000 0.426761690000 0.721294380000 1.000000000000 H3 H -0.606621590000 0.524635970000 0.747937470000 1.000000000000 H4 H -0.595911890000 0.724944040000 0.804405770000 1.000000000000 H5 H -0.444227040000 0.830688780000 0.834548430000 1.000000000000 H6 H 0.019916050000 0.838298550000 0.836982890000 1.000000000000 H7 H 0.194419810000 0.827552290000 0.834224750000 1.000000000000 #END data_mol8b_opt_14-QR-14-2-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.5501 _cell_length_b 12.3855 _cell_length_c 11.6305 _cell_angle_alpha 90.0 _cell_angle_beta 84.5418 _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 0.157377490000 0.061561930000 0.901486460000 1.000000000000 C2 C 0.075567810000 0.114169580000 0.814058190000 1.000000000000 C3 C -0.075885790000 0.109832830000 0.662585040000 1.000000000000 C4 C -0.227254710000 0.104017270000 0.511477660000 1.000000000000 C5 C -0.311053430000 0.045343360000 0.433045190000 1.000000000000 C6 C -0.387129660000 0.100615030000 0.351723780000 1.000000000000 C7 C -0.539128540000 0.098782010000 0.199743750000 1.000000000000 C8 C -0.537196730000 0.214646300000 0.190994350000 1.000000000000 C9 C -0.457728680000 0.273318290000 0.265101490000 1.000000000000 C10 C -0.377371870000 0.218002130000 0.350673280000 1.000000000000 C11 C -0.225115760000 0.221660490000 0.502709450000 1.000000000000 C12 C -0.073624820000 0.227355060000 0.653700790000 1.000000000000 C13 C 0.010373680000 0.286259520000 0.731985550000 1.000000000000 C14 C 0.085633470000 0.229986640000 0.812802810000 1.000000000000 C15 C 0.175549490000 0.277518090000 0.898156410000 1.000000000000 N1 N 0.245620810000 0.223473310000 0.973816150000 1.000000000000 N2 N 0.235978610000 0.111325570000 0.975463910000 1.000000000000 N3 N -0.001193670000 0.055871720000 0.742682240000 1.000000000000 N4 N -0.153487590000 0.050644390000 0.590370790000 1.000000000000 N5 N -0.468995560000 0.043646990000 0.275020350000 1.000000000000 N6 N -0.299947120000 0.275385470000 0.422882790000 1.000000000000 N7 N -0.147442260000 0.280841810000 0.574838620000 1.000000000000 H1 H 0.153263140000 -0.026008460000 0.906194110000 1.000000000000 H2 H -0.314814240000 -0.041940450000 0.437487590000 1.000000000000 H3 H -0.603151600000 0.052602910000 0.139921720000 1.000000000000 H4 H -0.599404850000 0.253102300000 0.125123210000 1.000000000000 H5 H -0.451502990000 0.360654010000 0.263177320000 1.000000000000 H6 H 0.012748010000 0.373610940000 0.725788980000 1.000000000000 H7 H 0.187615180000 0.364886830000 0.901457240000 1.000000000000 #END data_mol8b_opt_2-QR-2-11810-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.1637 _cell_length_b 11.2343 _cell_length_c 6.7739 _cell_angle_alpha 93.4499 _cell_angle_beta 77.125 _cell_angle_gamma 36.1877 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 0.310688410000 0.965100150000 0.448938550000 1.000000000000 C2 C 0.460248820000 0.858453950000 0.293869240000 1.000000000000 C3 C 0.609087410000 0.861480970000 0.146197420000 1.000000000000 C4 C 0.755928200000 0.867394430000 0.000820540000 1.000000000000 C5 C 0.767591540000 0.980046510000 -0.004282930000 1.000000000000 C6 C 0.914421340000 0.868211190000 -0.156305790000 1.000000000000 C7 C 1.066852550000 0.866214790000 -0.307546470000 1.000000000000 C8 C 1.210277890000 0.637701460000 -0.462766670000 1.000000000000 C9 C 1.203017020000 0.524890980000 -0.462027270000 1.000000000000 C10 C 1.051788720000 0.636981280000 -0.305668910000 1.000000000000 C11 C 0.901398970000 0.635393850000 -0.156690640000 1.000000000000 C12 C 0.754378480000 0.629782580000 -0.011376470000 1.000000000000 C13 C 0.742927210000 0.516760210000 -0.006842260000 1.000000000000 C14 C 0.595586850000 0.630488410000 0.146023220000 1.000000000000 C15 C 0.563802900000 0.540099040000 0.172106130000 1.000000000000 N1 N 0.424446860000 0.649182830000 0.317040940000 1.000000000000 N2 N 0.293163620000 0.869852360000 0.460768690000 1.000000000000 N3 N 0.465202120000 0.970612900000 0.295438930000 1.000000000000 N4 N 0.613809210000 0.975384660000 0.148014010000 1.000000000000 N5 N 0.926276420000 0.977580700000 -0.161836520000 1.000000000000 N6 N 1.044979680000 0.526630840000 -0.305207380000 1.000000000000 N7 N 0.896656090000 0.521544130000 -0.158646290000 1.000000000000 H1 H 0.204698870000 1.137535020000 0.564625750000 1.000000000000 H2 H 0.661830750000 1.152069260000 0.110540460000 1.000000000000 H3 H 1.074076410000 0.954954290000 -0.309644990000 1.000000000000 H4 H 1.321882240000 0.559549020000 -0.577927440000 1.000000000000 H5 H 1.306312210000 0.352843710000 -0.574349890000 1.000000000000 H6 H 0.850323410000 0.344638060000 -0.123665460000 1.000000000000 H7 H 0.661433260000 0.368348370000 0.064777370000 1.000000000000 #END data_mol8b_opt_14-QR-14-268-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.8841 _cell_length_b 15.0248 _cell_length_c 12.4459 _cell_angle_alpha 90.0 _cell_angle_beta 69.9762 _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 0.236710610000 0.096132170000 0.019574020000 1.000000000000 C2 C 0.243571600000 0.181519190000 0.071281520000 1.000000000000 C3 C 0.243271210000 0.333523780000 0.068260080000 1.000000000000 C4 C 0.242649890000 0.485271940000 0.063827660000 1.000000000000 C5 C 0.235662420000 0.566250800000 0.007460080000 1.000000000000 C6 C 0.242217610000 0.645631400000 0.061830070000 1.000000000000 C7 C 0.241938350000 0.798144690000 0.061300460000 1.000000000000 C8 C 0.255590190000 0.802390730000 0.173973780000 1.000000000000 C9 C 0.262566040000 0.725753830000 0.230377040000 1.000000000000 C10 C 0.256046470000 0.642097660000 0.175921010000 1.000000000000 C11 C 0.256574420000 0.489444680000 0.178217430000 1.000000000000 C12 C 0.257434400000 0.337726930000 0.182482900000 1.000000000000 C13 C 0.264780180000 0.256768450000 0.239009890000 1.000000000000 C14 C 0.257882750000 0.178013000000 0.183715590000 1.000000000000 C15 C 0.263792820000 0.090444080000 0.229151190000 1.000000000000 N1 N 0.256910810000 0.016862570000 0.176113450000 1.000000000000 N2 N 0.242720970000 0.019943360000 0.067304060000 1.000000000000 N3 N 0.236583710000 0.255422490000 0.015230760000 1.000000000000 N4 N 0.236258420000 0.408273910000 0.011334720000 1.000000000000 N5 N 0.235481040000 0.724791680000 0.007096300000 1.000000000000 N6 N 0.262840350000 0.567425050000 0.231093380000 1.000000000000 N7 N 0.263746120000 0.414722850000 0.235104790000 1.000000000000 H1 H 0.225628990000 0.095107460000 -0.065417240000 1.000000000000 H2 H 0.225215860000 0.565265300000 -0.077370080000 1.000000000000 H3 H 0.236464410000 0.859956190000 0.016915920000 1.000000000000 H4 H 0.260151720000 0.866938120000 0.211878060000 1.000000000000 H5 H 0.272963260000 0.724231690000 0.315248150000 1.000000000000 H6 H 0.275599330000 0.259379800000 0.323847540000 1.000000000000 H7 H 0.274822820000 0.083455050000 0.313886680000 1.000000000000 #END data_mol8b_opt_14-QR-14-7722-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.1701 _cell_length_b 3.7951 _cell_length_c 22.1313 _cell_angle_alpha 90.0 _cell_angle_beta 63.039300000000004 _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 0.302002450000 0.220305040000 0.280512530000 1.000000000000 C2 C 0.206711160000 0.316728970000 0.300743290000 1.000000000000 C3 C 0.053979420000 0.340269500000 0.378590340000 1.000000000000 C4 C -0.098228420000 0.361716720000 0.456955890000 1.000000000000 C5 C -0.169898910000 0.288519450000 0.522447310000 1.000000000000 C6 C -0.259537480000 0.388712280000 0.538611970000 1.000000000000 C7 C -0.413192360000 0.416576490000 0.615679410000 1.000000000000 C8 C -0.437381580000 0.594237150000 0.568472400000 1.000000000000 C9 C -0.370093480000 0.668318470000 0.505154750000 1.000000000000 C10 C -0.276133780000 0.567140910000 0.486865830000 1.000000000000 C11 C -0.122653940000 0.541984970000 0.408947440000 1.000000000000 C12 C 0.029525040000 0.519988820000 0.330619150000 1.000000000000 C13 C 0.101110580000 0.593057120000 0.265001140000 1.000000000000 C14 C 0.190306770000 0.491790150000 0.249601570000 1.000000000000 C15 C 0.270526820000 0.546318280000 0.185530690000 1.000000000000 N1 N 0.354135280000 0.449850280000 0.171799060000 1.000000000000 N2 N 0.370362110000 0.280758720000 0.221202020000 1.000000000000 N3 N 0.142122760000 0.242752870000 0.362540980000 1.000000000000 N4 N -0.011316930000 0.264986860000 0.441181430000 1.000000000000 N5 N -0.329668720000 0.317680570000 0.602461730000 1.000000000000 N6 N -0.210605170000 0.639693580000 0.425082790000 1.000000000000 N7 N -0.057396910000 0.617028460000 0.346354930000 1.000000000000 H1 H 0.318136460000 0.087584790000 0.317373240000 1.000000000000 H2 H -0.153898710000 0.155363890000 0.559135520000 1.000000000000 H3 H -0.467661220000 0.358544090000 0.666259630000 1.000000000000 H4 H -0.509155410000 0.665814160000 0.584379140000 1.000000000000 H5 H -0.383566770000 0.801131810000 0.467196720000 1.000000000000 H6 H 0.083430050000 0.726107770000 0.229054800000 1.000000000000 H7 H 0.262520060000 0.677165350000 0.144751000000 1.000000000000 #END