data_mol9_opt_19-QR-19-4172-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.4336 _cell_length_b 3.907 _cell_length_c 11.5847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.419685780000 0.395869910000 0.343462410000 1.000000000000 C2 C 0.237717570000 0.198371700000 -0.303173550000 1.000000000000 C3 C 0.444487600000 0.545298720000 0.257459330000 1.000000000000 C4 C 0.265286670000 0.355369300000 -0.382809300000 1.000000000000 C5 C 0.453187230000 0.867262240000 -0.153653820000 1.000000000000 C6 C 0.435068330000 0.878704310000 -0.260817720000 1.000000000000 C7 C 0.376106610000 0.258702020000 0.316533110000 1.000000000000 C8 C 0.253713190000 0.173595160000 -0.188841910000 1.000000000000 C9 C 0.448423700000 0.706023990000 0.049709200000 1.000000000000 C10 C 0.362298850000 0.421249100000 0.015633500000 1.000000000000 C11 C 0.337841580000 0.648320520000 -0.426277650000 1.000000000000 C12 C 0.428904680000 0.713505360000 -0.059864260000 1.000000000000 C13 C 0.426068430000 0.559288290000 0.144006100000 1.000000000000 C14 C 0.307847460000 0.483709450000 -0.347683060000 1.000000000000 C15 C 0.384332510000 0.567206770000 -0.079192960000 1.000000000000 C16 C 0.391060690000 0.737466380000 -0.284177090000 1.000000000000 C17 C 0.381957610000 0.413935400000 0.125930020000 1.000000000000 C18 C 0.365160380000 0.581237910000 -0.195878730000 1.000000000000 C19 C 0.321290910000 0.447540530000 -0.230126780000 1.000000000000 N1 N 0.357676220000 0.265072930000 0.213736670000 1.000000000000 N2 N 0.293287610000 0.290968290000 -0.153396480000 1.000000000000 N3 N 0.377328630000 0.769233190000 -0.397086660000 1.000000000000 H1 H 0.432405810000 0.379768790000 0.431073460000 1.000000000000 H2 H 0.204751170000 0.095837760000 -0.326141350000 1.000000000000 H3 H 0.477838020000 0.653164520000 0.274000080000 1.000000000000 H4 H 0.255009400000 0.382672790000 -0.472308500000 1.000000000000 H5 H 0.486508570000 0.974630990000 -0.136646140000 1.000000000000 H6 H 0.452651690000 0.993428140000 -0.333197200000 1.000000000000 H7 H 0.356172160000 0.139368140000 0.384633720000 1.000000000000 H8 H 0.232808840000 0.050759570000 -0.123449580000 1.000000000000 H9 H 0.481880160000 0.817479650000 0.061777230000 1.000000000000 H10 H 0.329121060000 0.309128140000 0.005861280000 1.000000000000 H11 H 0.327622600000 0.676294790000 -0.516172880000 1.000000000000 #END data_mol9_opt_19-QR-19-1290-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3449 _cell_length_b 11.5232 _cell_length_c 3.9532 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.828960480000 0.439457610000 0.844426580000 1.000000000000 C2 C 1.013022850000 1.085978350000 1.059415060000 1.000000000000 C3 C 0.804797820000 0.526194740000 0.691663500000 1.000000000000 C4 C 0.986085460000 1.166360680000 0.898823590000 1.000000000000 C5 C 0.798349370000 0.939134270000 0.366469730000 1.000000000000 C6 C 0.816906770000 1.046461470000 0.356547790000 1.000000000000 C7 C 0.872362310000 0.465831350000 0.986482980000 1.000000000000 C8 C 0.996533130000 0.971422490000 1.082947780000 1.000000000000 C9 C 0.801995020000 0.734861300000 0.529355170000 1.000000000000 C10 C 0.887667090000 0.767760470000 0.823892960000 1.000000000000 C11 C 0.914301610000 1.211114140000 0.597280800000 1.000000000000 C12 C 0.821953230000 0.844587660000 0.523534920000 1.000000000000 C13 C 0.823684410000 0.639833960000 0.679184890000 1.000000000000 C14 C 0.943652680000 1.131739610000 0.765764320000 1.000000000000 C15 C 0.866299770000 0.863314640000 0.674875550000 1.000000000000 C16 C 0.860714890000 1.069244050000 0.502742930000 1.000000000000 C17 C 0.867566830000 0.657309920000 0.829535420000 1.000000000000 C18 C 0.885952260000 0.980187430000 0.662430260000 1.000000000000 C19 C 0.929679310000 1.013906740000 0.801002150000 1.000000000000 N1 N 0.891203230000 0.568769800000 0.981681510000 1.000000000000 N2 N 0.957062930000 0.936435320000 0.961201820000 1.000000000000 N3 N 0.874949800000 1.182406800000 0.471964740000 1.000000000000 H1 H 0.815868700000 0.351679800000 0.859535700000 1.000000000000 H2 H 1.045867190000 1.108537580000 1.165625740000 1.000000000000 H3 H 0.771604810000 0.510095880000 0.580034790000 1.000000000000 H4 H 0.996765630000 1.256069920000 0.872232890000 1.000000000000 H5 H 0.765182570000 0.922566210000 0.255343210000 1.000000000000 H6 H 0.799839250000 1.119407140000 0.239406900000 1.000000000000 H7 H 0.891788610000 0.397144910000 1.108491770000 1.000000000000 H8 H 1.016931130000 0.905443860000 1.208532580000 1.000000000000 H9 H 0.768720680000 0.723255120000 0.414100680000 1.000000000000 H10 H 0.920652490000 0.777065700000 0.939792490000 1.000000000000 H11 H 0.924926550000 1.301221650000 0.570012620000 1.000000000000 #END data_mol9_opt_14-QR-14-6609-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8661 _cell_length_b 11.4214 _cell_length_c 34.6391 _cell_angle_alpha 90.0 _cell_angle_beta 117.8107 _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 0.653583110000 0.645809560000 0.576002670000 1.000000000000 C2 C 1.240293720000 1.271965540000 0.765280730000 1.000000000000 C3 C 0.703206690000 0.737539340000 0.553752090000 1.000000000000 C4 C 1.285700840000 1.357711270000 0.740217020000 1.000000000000 C5 C 1.005651040000 1.157092310000 0.553704130000 1.000000000000 C6 C 1.096917300000 1.262944430000 0.573419810000 1.000000000000 C7 C 0.699021940000 0.665678530000 0.618725910000 1.000000000000 C8 C 1.144245210000 1.158454430000 0.747475560000 1.000000000000 C9 C 0.855984770000 0.949473000000 0.554173960000 1.000000000000 C10 C 0.931314330000 0.969271380000 0.638217770000 1.000000000000 C11 C 1.278220420000 1.414438310000 0.670879970000 1.000000000000 C12 C 0.949220090000 1.057529860000 0.575295330000 1.000000000000 C13 C 0.798526950000 0.849729990000 0.573888490000 1.000000000000 C14 C 1.235342540000 1.329335300000 0.698310900000 1.000000000000 C15 C 0.989355150000 1.069497460000 0.618825270000 1.000000000000 C16 C 1.139925610000 1.279109270000 0.616485040000 1.000000000000 C17 C 0.837635240000 0.860504500000 0.616946000000 1.000000000000 C18 C 1.087984550000 1.184848220000 0.639755060000 1.000000000000 C19 C 1.138400700000 1.212105220000 0.682909920000 1.000000000000 N1 N 0.786337020000 0.767030310000 0.638656260000 1.000000000000 N2 N 1.095345480000 1.129238660000 0.708453180000 1.000000000000 N3 N 1.233478520000 1.391563910000 0.632070900000 1.000000000000 H1 H 0.580939500000 0.558914800000 0.561907890000 1.000000000000 H2 H 1.276002200000 1.289632410000 0.797654000000 1.000000000000 H3 H 0.671491950000 0.726470520000 0.521139500000 1.000000000000 H4 H 1.359449090000 1.446954290000 0.751983450000 1.000000000000 H5 H 0.973541420000 1.145543270000 0.521110330000 1.000000000000 H6 H 1.141347480000 1.339580950000 0.557875640000 1.000000000000 H7 H 0.659948160000 0.592992670000 0.636630560000 1.000000000000 H8 H 1.105819850000 1.088343070000 0.766378840000 1.000000000000 H9 H 0.827600090000 0.942970980000 0.521549720000 1.000000000000 H10 H 0.957779680000 0.973486650000 0.670525670000 1.000000000000 H11 H 1.352412800000 1.504095230000 0.682597610000 1.000000000000 #END data_mol9_opt_4-QR-4-2789-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.8575 _cell_length_b 11.5418 _cell_length_c 3.8798 _cell_angle_alpha 90.0 _cell_angle_beta 127.4917 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.655374750000 0.955695120000 0.593206790000 1.000000000000 C2 C 1.027914880000 0.320543780000 1.892862650000 1.000000000000 C3 C 0.608175870000 0.867313490000 0.306166130000 1.000000000000 C4 C 0.974718420000 0.238059550000 1.583891900000 1.000000000000 C5 C 0.599153200000 0.453384370000 -0.034922150000 1.000000000000 C6 C 0.636934420000 0.347031380000 0.067500060000 1.000000000000 C7 C 0.741940000000 0.932096120000 0.985199660000 1.000000000000 C8 C 0.994307140000 0.434356370000 1.814883640000 1.000000000000 C9 C 0.604586390000 0.658219640000 0.138117020000 1.000000000000 C10 C 0.775313100000 0.630844300000 0.924886310000 1.000000000000 C11 C 0.831943990000 0.188311740000 0.875559870000 1.000000000000 C12 C 0.645301970000 0.549640880000 0.252151960000 1.000000000000 C13 C 0.646830960000 0.754770790000 0.407428750000 1.000000000000 C14 C 0.889883370000 0.269897480000 1.206635740000 1.000000000000 C15 C 0.733713880000 0.533786410000 0.658258590000 1.000000000000 C16 C 0.724276490000 0.327056050000 0.465766970000 1.000000000000 C17 C 0.734273530000 0.740115330000 0.809998050000 1.000000000000 C18 C 0.773833370000 0.417994820000 0.764552490000 1.000000000000 C19 C 0.861243040000 0.387149680000 1.154644220000 1.000000000000 N1 N 0.780413720000 0.830271510000 1.093292430000 1.000000000000 N2 N 0.915368150000 0.466757650000 1.465855480000 1.000000000000 N3 N 0.753409810000 0.214508160000 0.523398650000 1.000000000000 H1 H 0.628475410000 1.042710670000 0.529122190000 1.000000000000 H2 H 1.093565630000 0.300161500000 2.187749140000 1.000000000000 H3 H 0.542006460000 0.881282460000 0.003613500000 1.000000000000 H4 H 0.996622200000 0.148805890000 1.623871330000 1.000000000000 H5 H 0.533043810000 0.467833220000 -0.336907800000 1.000000000000 H6 H 0.603562670000 0.272812570000 -0.143190040000 1.000000000000 H7 H 0.779887880000 1.002097280000 1.215262580000 1.000000000000 H8 H 1.034591530000 0.501967150000 2.052319710000 1.000000000000 H9 H 0.538287570000 0.667678290000 -0.168252890000 1.000000000000 H10 H 0.841023930000 0.623676430000 1.230089310000 1.000000000000 H11 H 0.853706100000 0.098631500000 0.914744390000 1.000000000000 #END data_mol9_opt_14-QR-14-703-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8583 _cell_length_b 11.3747 _cell_length_c 30.5817 _cell_angle_alpha 90.0 _cell_angle_beta 87.3046 _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 0.800928810000 0.548600870000 0.427123860000 1.000000000000 C2 C 0.679082700000 1.170755720000 0.234126610000 1.000000000000 C3 C 0.936420400000 0.641295580000 0.449023380000 1.000000000000 C4 C 0.817472720000 1.257824500000 0.259064190000 1.000000000000 C5 C 1.243059660000 1.062314670000 0.447205920000 1.000000000000 C6 C 1.259502390000 1.168009010000 0.426997440000 1.000000000000 C7 C 0.684325470000 0.567221560000 0.384151940000 1.000000000000 C8 C 0.651595620000 1.057227980000 0.252394440000 1.000000000000 C9 C 1.090153390000 0.853911970000 0.447629180000 1.000000000000 C10 C 0.846781150000 0.871166870000 0.363168700000 1.000000000000 C11 C 1.070363520000 1.317176410000 0.328594540000 1.000000000000 C12 C 1.104301890000 0.961687690000 0.425943590000 1.000000000000 C13 C 0.956724690000 0.753225660000 0.428292510000 1.000000000000 C14 C 0.924960810000 1.230726140000 0.301307900000 1.000000000000 C15 C 0.979574330000 0.972328020000 0.382180010000 1.000000000000 C16 C 1.139149270000 1.182900860000 0.383697910000 1.000000000000 C17 C 0.832462690000 0.762707470000 0.385023950000 1.000000000000 C18 C 0.999464420000 1.087466460000 0.360678340000 1.000000000000 C19 C 0.887354990000 1.113397340000 0.317182280000 1.000000000000 N1 N 0.697369960000 0.668275730000 0.363672480000 1.000000000000 N2 N 0.749642960000 1.029193020000 0.291744150000 1.000000000000 N3 N 1.172750370000 1.295420880000 0.367652100000 1.000000000000 H1 H 0.780536860000 0.461874030000 0.441681440000 1.000000000000 H2 H 0.593019170000 1.187403430000 0.201500320000 1.000000000000 H3 H 1.028412450000 0.631196150000 0.481809020000 1.000000000000 H4 H 0.846022430000 1.347130380000 0.246930140000 1.000000000000 H5 H 1.334682840000 1.051724260000 0.479969370000 1.000000000000 H6 H 1.362875140000 1.245460410000 0.442302820000 1.000000000000 H7 H 0.576093110000 0.493769250000 0.366528660000 1.000000000000 H8 H 0.543408410000 0.986064900000 0.233588070000 1.000000000000 H9 H 1.185488090000 0.848401910000 0.480410240000 1.000000000000 H10 H 0.750772370000 0.874386460000 0.330711810000 1.000000000000 H11 H 1.099250180000 1.406923820000 0.316523480000 1.000000000000 #END data_mol9_opt_14-QR-14-7250-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8808 _cell_length_b 11.543 _cell_length_c 54.4369 _cell_angle_alpha 90.0 _cell_angle_beta 146.597 _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 0.616799330000 0.856385550000 0.420885240000 1.000000000000 C2 C -1.350189080000 1.495012600000 0.236584190000 1.000000000000 C3 C 0.749150430000 0.944259870000 0.444751300000 1.000000000000 C4 C -1.192730590000 1.576660230000 0.263231250000 1.000000000000 C5 C 0.497091150000 1.357737390000 0.450382380000 1.000000000000 C6 C 0.266887450000 1.464296920000 0.431724750000 1.000000000000 C7 C 0.245323120000 0.880824230000 0.377668640000 1.000000000000 C8 C -1.130795980000 1.381124930000 0.253196250000 1.000000000000 C9 C 0.618397760000 1.153176710000 0.447142140000 1.000000000000 C10 C -0.100600320000 1.182244210000 0.361871330000 1.000000000000 C11 C -0.645525020000 1.624674380000 0.334550470000 1.000000000000 C12 C 0.375688510000 1.262071730000 0.427083950000 1.000000000000 C13 C 0.512421940000 1.057117670000 0.425750750000 1.000000000000 C14 C -0.823635660000 1.543927800000 0.305502380000 1.000000000000 C15 C 0.002374770000 1.278815930000 0.382941410000 1.000000000000 C16 C -0.105228670000 1.485123990000 0.388110810000 1.000000000000 C17 C 0.143622560000 1.072631560000 0.382072940000 1.000000000000 C18 C -0.243388960000 1.394876330000 0.363174930000 1.000000000000 C19 C -0.622273550000 1.426648160000 0.319618070000 1.000000000000 N1 N 0.016891770000 0.982976730000 0.358733600000 1.000000000000 N2 N -0.785426190000 1.347892860000 0.292521360000 1.000000000000 N3 N -0.305191650000 1.597718680000 0.373743480000 1.000000000000 H1 H 0.787425670000 0.769144350000 0.434073570000 1.000000000000 H2 H -1.632633710000 1.516107020000 0.203872480000 1.000000000000 H3 H 1.030232820000 0.929643410000 0.477795030000 1.000000000000 H4 H -1.346294060000 1.665946140000 0.252442590000 1.000000000000 H5 H 0.778367280000 1.342650060000 0.483400660000 1.000000000000 H6 H 0.351074080000 1.538055290000 0.448563720000 1.000000000000 H7 H 0.138099090000 0.811224280000 0.358479000000 1.000000000000 H8 H -1.246020040000 1.314184240000 0.233026680000 1.000000000000 H9 H 0.896783730000 1.143059440000 0.480258440000 1.000000000000 H10 H -0.374907550000 1.190072000000 0.329046600000 1.000000000000 H11 H -0.799109940000 1.714361880000 0.323816770000 1.000000000000 #END data_mol9_opt_19-QR-19-2331-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3785 _cell_length_b 30.5132 _cell_length_c 3.8576 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.761350010000 0.927009990000 0.879281560000 1.000000000000 C2 C 1.383304020000 0.734036400000 0.671146480000 1.000000000000 C3 C 0.854229440000 0.948905240000 1.022019320000 1.000000000000 C4 C 1.470560980000 0.758970090000 0.818075710000 1.000000000000 C5 C 1.275655570000 0.947084500000 1.321374930000 1.000000000000 C6 C 1.381367280000 0.926878490000 1.328150300000 1.000000000000 C7 C 0.779806820000 0.884044570000 0.745334360000 1.000000000000 C8 C 1.269744140000 0.752301890000 0.652678840000 1.000000000000 C9 C 1.067049950000 0.947509340000 1.171885070000 1.000000000000 C10 C 1.083963990000 0.863061720000 0.894725340000 1.000000000000 C11 C 1.530262350000 0.828489980000 1.097634540000 1.000000000000 C12 C 1.174839980000 0.925826170000 1.175747630000 1.000000000000 C13 C 0.966182280000 0.928176540000 1.032351850000 1.000000000000 C14 C 1.443613930000 0.801207720000 0.942750720000 1.000000000000 C15 C 1.185305590000 0.882069210000 1.033486450000 1.000000000000 C16 C 1.396090200000 0.883585530000 1.190381460000 1.000000000000 C17 C 0.975490010000 0.884914590000 0.890770720000 1.000000000000 C18 C 1.300465870000 0.860569980000 1.043048840000 1.000000000000 C19 C 1.326239050000 0.817080170000 0.913273660000 1.000000000000 N1 N 0.880874190000 0.863567340000 0.748676400000 1.000000000000 N2 N 1.241847380000 0.791645970000 0.766779180000 1.000000000000 N3 N 1.508650980000 0.867541700000 1.215860700000 1.000000000000 H1 H 0.674598980000 0.941566150000 0.866018620000 1.000000000000 H2 H 1.399830870000 0.701414800000 0.571875640000 1.000000000000 H3 H 0.844259060000 0.981685880000 1.127179900000 1.000000000000 H4 H 1.559901870000 0.746837490000 0.840417830000 1.000000000000 H5 H 1.265193750000 0.979842950000 1.426165530000 1.000000000000 H6 H 1.458958970000 0.942181030000 1.436389770000 1.000000000000 H7 H 0.706206900000 0.866424740000 0.631252930000 1.000000000000 H8 H 1.198434200000 0.733498410000 0.538137650000 1.000000000000 H9 H 1.061673350000 0.980285390000 1.280314920000 1.000000000000 H10 H 1.087049310000 0.830609790000 0.785785700000 1.000000000000 H11 H 1.620045150000 0.816420400000 1.120331700000 1.000000000000 #END data_mol9_opt_33-QR-33-1637-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9583 _cell_length_b 30.2571 _cell_length_c 11.4357 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.095105140000 0.829038140000 0.677706870000 1.000000000000 C2 C 0.322179400000 1.014310010000 0.040098630000 1.000000000000 C3 C -0.057776310000 0.806661970000 0.588451130000 1.000000000000 C4 C 0.164547470000 0.988969660000 -0.043256980000 1.000000000000 C5 C -0.377320930000 0.804956510000 0.171562960000 1.000000000000 C6 C -0.384125530000 0.824013740000 0.064663310000 1.000000000000 C7 C 0.239136200000 0.871282860000 0.654406990000 1.000000000000 C8 C 0.341574680000 0.997236720000 0.154534710000 1.000000000000 C9 C -0.217706980000 0.806272750000 0.377868720000 1.000000000000 C10 C 0.080225400000 0.889465570000 0.351218560000 1.000000000000 C11 C -0.135773910000 0.919859230000 -0.094128070000 1.000000000000 C12 C -0.221305640000 0.826774120000 0.268745360000 1.000000000000 C13 C -0.068288280000 0.826187940000 0.475325440000 1.000000000000 C14 C 0.030374290000 0.947510090000 -0.011652820000 1.000000000000 C15 C -0.068361280000 0.869867450000 0.253254990000 1.000000000000 C16 C -0.236005760000 0.866612730000 0.045016780000 1.000000000000 C17 C 0.083901420000 0.868801360000 0.461036760000 1.000000000000 C18 C -0.078075320000 0.890124470000 0.136864060000 1.000000000000 C19 C 0.061576950000 0.932829710000 0.106273640000 1.000000000000 N1 N 0.236085010000 0.890651380000 0.552073910000 1.000000000000 N2 N 0.218763690000 0.958640580000 0.186737960000 1.000000000000 N3 N -0.262928720000 0.881502700000 -0.068169400000 1.000000000000 H1 H 0.108889920000 0.815393560000 0.765188950000 1.000000000000 H2 H 0.428999420000 1.046367070000 0.019927540000 1.000000000000 H3 H -0.170832400000 0.774396930000 0.602162780000 1.000000000000 H4 H 0.140907100000 1.000194700000 -0.133023110000 1.000000000000 H5 H -0.489975550000 0.772717830000 0.185758370000 1.000000000000 H6 H -0.500094870000 0.808265540000 -0.010258190000 1.000000000000 H7 H 0.361323360000 0.889279940000 0.725103370000 1.000000000000 H8 H 0.464463880000 1.016394130000 0.222842320000 1.000000000000 H9 H -0.334257540000 0.773973800000 0.387037510000 1.000000000000 H10 H 0.197316170000 0.921463950000 0.344353630000 1.000000000000 H11 H -0.159811940000 0.931017350000 -0.184325080000 1.000000000000 #END data_mol9_opt_14-QR-14-2124-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.1915 _cell_length_b 6.6245 _cell_length_c 15.6995 _cell_angle_alpha 90.0 _cell_angle_beta 49.7585 _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 0.052458460000 0.893381910000 0.120006540000 1.000000000000 C2 C 0.432860250000 -0.236074170000 -0.013999690000 1.000000000000 C3 C 0.063599450000 0.794571630000 0.036313770000 1.000000000000 C4 C 0.438963580000 -0.323387890000 -0.097486940000 1.000000000000 C5 C 0.204934610000 0.206517730000 -0.215942970000 1.000000000000 C6 C 0.258044000000 0.031658190000 -0.254238330000 1.000000000000 C7 C 0.097252810000 0.808537030000 0.162830140000 1.000000000000 C8 C 0.379029360000 -0.052831400000 0.031283440000 1.000000000000 C9 C 0.135468910000 0.497023300000 -0.090572140000 1.000000000000 C10 C 0.217123770000 0.357200800000 0.005247670000 1.000000000000 C11 C 0.395740920000 -0.311046120000 -0.220257260000 1.000000000000 C12 C 0.190728610000 0.317391450000 -0.128455230000 1.000000000000 C13 C 0.119416260000 0.610512530000 -0.005334590000 1.000000000000 C14 C 0.391883540000 -0.227893890000 -0.134087640000 1.000000000000 C15 C 0.233626320000 0.242604800000 -0.079867420000 1.000000000000 C16 C 0.301897310000 -0.048447830000 -0.208750650000 1.000000000000 C17 C 0.161448280000 0.537975280000 0.043382550000 1.000000000000 C18 C 0.291107340000 0.052921540000 -0.122352990000 1.000000000000 C19 C 0.338934610000 -0.042656300000 -0.083483400000 1.000000000000 N1 N 0.149243220000 0.639958660000 0.127428890000 1.000000000000 N2 N 0.334246570000 0.040003710000 -0.001119420000 1.000000000000 N3 N 0.353421200000 -0.227213780000 -0.256255410000 1.000000000000 H1 H 0.010543940000 1.033910510000 0.154198110000 1.000000000000 H2 H 0.467827350000 -0.303843610000 0.016819520000 1.000000000000 H3 H 0.030782930000 0.853588150000 0.001162810000 1.000000000000 H4 H 0.479328630000 -0.464434640000 -0.135964080000 1.000000000000 H5 H 0.171987900000 0.266201060000 -0.250787410000 1.000000000000 H6 H 0.269887520000 -0.055182590000 -0.320181080000 1.000000000000 H7 H 0.088657140000 0.886454050000 0.229502950000 1.000000000000 H8 H 0.372653810000 0.020725530000 0.097495380000 1.000000000000 H9 H 0.104169870000 0.549639930000 -0.128478570000 1.000000000000 H10 H 0.247379760000 0.308223780000 0.044119140000 1.000000000000 H11 H 0.436158670000 -0.452662420000 -0.259027610000 1.000000000000 #END data_mol9_opt_14-QR-14-370-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.5513 _cell_length_b 3.853 _cell_length_c 62.642 _cell_angle_alpha 90.0 _cell_angle_beta 14.792300000000001 _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 0.981108700000 0.896524460000 0.427718450000 1.000000000000 C2 C 0.720045000000 -0.024187780000 0.380281320000 1.000000000000 C3 C 1.197899560000 0.940480150000 0.345323960000 1.000000000000 C4 C 0.944684630000 0.034145280000 0.296705330000 1.000000000000 C5 C 1.670553410000 0.778982430000 0.121934200000 1.000000000000 C6 C 1.689202260000 0.668227860000 0.095318380000 1.000000000000 C7 C 0.785477590000 0.736051420000 0.481631290000 1.000000000000 C8 C 0.682953040000 0.082074360000 0.413894210000 1.000000000000 C9 C 1.434345300000 0.857001910000 0.233172040000 1.000000000000 C10 C 1.027772450000 0.548615160000 0.349502290000 1.000000000000 C11 C 1.362592620000 0.262280690000 0.161731330000 1.000000000000 C12 C 1.448234200000 0.739766840000 0.207540640000 1.000000000000 C13 C 1.221449740000 0.825008630000 0.316015470000 1.000000000000 C14 C 1.126634490000 0.195552640000 0.248519230000 1.000000000000 C15 C 1.239568780000 0.579270690000 0.266887810000 1.000000000000 C16 C 1.487654240000 0.507950380000 0.151719590000 1.000000000000 C17 C 1.013870780000 0.666828120000 0.375274630000 1.000000000000 C18 C 1.262677750000 0.460167670000 0.237069460000 1.000000000000 C19 C 1.073091190000 0.294682830000 0.287738570000 1.000000000000 N1 N 0.797870310000 0.625455330000 0.457783350000 1.000000000000 N2 N 0.849238600000 0.233456650000 0.370509990000 1.000000000000 N3 N 1.534868310000 0.409923480000 0.115325710000 1.000000000000 H1 H 0.955217100000 0.980675180000 0.452679860000 1.000000000000 H2 H 0.574681400000 -0.147357910000 0.419777510000 1.000000000000 H3 H 1.351849860000 1.061412640000 0.301987610000 1.000000000000 H4 H 0.985221010000 -0.041545590000 0.266917340000 1.000000000000 H5 H 1.823860330000 0.899974350000 0.078885320000 1.000000000000 H6 H 1.854864560000 0.694763920000 0.031035580000 1.000000000000 H7 H 0.612304140000 0.700288250000 0.547330050000 1.000000000000 H8 H 0.507373440000 0.039936010000 0.479838520000 1.000000000000 H9 H 1.593502200000 0.976259530000 0.187384730000 1.000000000000 H10 H 0.867650520000 0.431332580000 0.396031570000 1.000000000000 H11 H 1.403863590000 0.186774410000 0.131639220000 1.000000000000 #END data_mol9_opt_14-QR-14-214-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.8993 _cell_length_b 3.8203 _cell_length_c 31.5377 _cell_angle_alpha 90.0 _cell_angle_beta 43.8117 _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 0.460449460000 0.479273520000 0.099945310000 1.000000000000 C2 C 1.269094990000 0.772067260000 -0.123865310000 1.000000000000 C3 C 0.522172060000 0.349714510000 0.043341800000 1.000000000000 C4 C 1.321981550000 0.634101830000 -0.178826830000 1.000000000000 C5 C 0.919986130000 0.106571140000 -0.167092060000 1.000000000000 C6 C 1.042759900000 0.112669260000 -0.210788720000 1.000000000000 C7 C 0.527796030000 0.615121100000 0.110338640000 1.000000000000 C8 C 1.141217240000 0.777652960000 -0.075411540000 1.000000000000 C9 C 0.723626080000 0.228758810000 -0.062741720000 1.000000000000 C10 C 0.837815460000 0.507316580000 -0.032622170000 1.000000000000 C11 C 1.297089040000 0.359961580000 -0.240334030000 1.000000000000 C12 C 0.850076770000 0.239079420000 -0.106868680000 1.000000000000 C13 C 0.651421940000 0.354423820000 -0.003326100000 1.000000000000 C14 C 1.247504710000 0.505373910000 -0.184569800000 1.000000000000 C15 C 0.910843280000 0.382482250000 -0.092126610000 1.000000000000 C16 C 1.106981920000 0.251850820000 -0.198374670000 1.000000000000 C17 C 0.710523370000 0.496708850000 0.011787660000 1.000000000000 C18 C 1.043997560000 0.387640000000 -0.140005210000 1.000000000000 C19 C 1.118830300000 0.521368240000 -0.133105650000 1.000000000000 N1 N 0.646532700000 0.625438210000 0.069008750000 1.000000000000 N2 N 1.069217420000 0.659394030000 -0.079358920000 1.000000000000 N3 N 1.231336400000 0.239341410000 -0.247355090000 1.000000000000 H1 H 0.362047800000 0.480712290000 0.136805530000 1.000000000000 H2 H 1.322593610000 0.874104350000 -0.117294150000 1.000000000000 H3 H 0.474649860000 0.243626030000 0.033352720000 1.000000000000 H4 H 1.419983440000 0.622153280000 -0.217983810000 1.000000000000 H5 H 0.872028920000 0.000888630000 -0.176830800000 1.000000000000 H6 H 1.097795450000 0.014169470000 -0.256634090000 1.000000000000 H7 H 0.479198820000 0.718676910000 0.155320660000 1.000000000000 H8 H 1.096165910000 0.885117730000 -0.031228030000 1.000000000000 H9 H 0.680422090000 0.119938750000 -0.075027060000 1.000000000000 H10 H 0.878491120000 0.616410640000 -0.019340380000 1.000000000000 H11 H 1.395430800000 0.347421880000 -0.279723410000 1.000000000000 #END data_mol9_opt_19-QR-19-261-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.793 _cell_length_b 21.0183 _cell_length_c 3.7177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.140843910000 0.404502600000 0.681974520000 1.000000000000 C2 C -0.336841760000 0.622540000000 0.623018890000 1.000000000000 C3 C 0.160542370000 0.463160080000 0.551026700000 1.000000000000 C4 C -0.310569510000 0.679885030000 0.491671100000 1.000000000000 C5 C 0.068269720000 0.677243510000 0.202120470000 1.000000000000 C6 C 0.009652520000 0.720779670000 0.162808590000 1.000000000000 C7 C 0.059817530000 0.391809410000 0.770053410000 1.000000000000 C8 C -0.280029850000 0.574003160000 0.672916040000 1.000000000000 C9 C 0.113099630000 0.571028310000 0.375643490000 1.000000000000 C10 C -0.042061840000 0.536201510000 0.564837250000 1.000000000000 C11 C -0.198448540000 0.746113990000 0.276250900000 1.000000000000 C12 C 0.051412260000 0.614866920000 0.337486270000 1.000000000000 C13 C 0.099694840000 0.509614440000 0.506896050000 1.000000000000 C14 C -0.229076130000 0.687869680000 0.413100790000 1.000000000000 C15 C -0.029341120000 0.597689780000 0.433971660000 1.000000000000 C16 C -0.071172940000 0.706012840000 0.254797760000 1.000000000000 C17 C 0.020069010000 0.492100650000 0.603341700000 1.000000000000 C18 C -0.092263630000 0.645382570000 0.389475530000 1.000000000000 C19 C -0.175755490000 0.636154750000 0.472001700000 1.000000000000 N1 N 0.001721700000 0.432839320000 0.734400330000 1.000000000000 N2 N -0.203529040000 0.580014340000 0.602078470000 1.000000000000 N3 N -0.123781940000 0.755183600000 0.200262600000 1.000000000000 H1 H 0.185287140000 0.367730190000 0.719894950000 1.000000000000 H2 H -0.398872880000 0.614187160000 0.687162940000 1.000000000000 H3 H 0.221492960000 0.474942030000 0.480396640000 1.000000000000 H4 H -0.351244240000 0.719222230000 0.446878390000 1.000000000000 H5 H 0.129286230000 0.688763510000 0.131891730000 1.000000000000 H6 H 0.020719510000 0.768241630000 0.061393820000 1.000000000000 H7 H 0.043722680000 0.345188940000 0.874518910000 1.000000000000 H8 H -0.298671810000 0.527948600000 0.776322710000 1.000000000000 H9 H 0.173070330000 0.585151590000 0.301220850000 1.000000000000 H10 H -0.100965500000 0.521076110000 0.640358090000 1.000000000000 H11 H -0.239109190000 0.785708480000 0.231122360000 1.000000000000 #END data_mol9_opt_2-QR-2-3819-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 39.3468 _cell_length_b 11.0604 _cell_length_c 10.5534 _cell_angle_alpha 50.6041 _cell_angle_beta 43.8577 _cell_angle_gamma 93.2793 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 0.266186560000 0.604335280000 0.763648530000 1.000000000000 C2 C 0.183007970000 -0.728983860000 1.900958700000 1.000000000000 C3 C 0.433878370000 1.068150740000 -0.026190110000 1.000000000000 C4 C 0.355330950000 -0.238460830000 1.079196590000 1.000000000000 C5 C 0.834926660000 1.848531290000 -1.693436850000 1.000000000000 C6 C 0.865174050000 1.785454010000 -1.737086750000 1.000000000000 C7 C 0.131414760000 0.077834750000 1.502276210000 1.000000000000 C8 C 0.138498580000 -0.705558180000 2.012151210000 1.000000000000 C9 C 0.634825120000 1.456360020000 -0.859568570000 1.000000000000 C10 C 0.351261750000 0.384747380000 0.670170420000 1.000000000000 C11 C 0.659290990000 0.782094590000 -0.474755730000 1.000000000000 C12 C 0.662052760000 1.378623290000 -0.884518310000 1.000000000000 C13 C 0.468581900000 1.011025770000 -0.086251770000 1.000000000000 C14 C 0.479098540000 0.261663790000 0.389456140000 1.000000000000 C15 C 0.516807650000 0.826732760000 -0.098903090000 1.000000000000 C16 C 0.725631230000 1.247555870000 -0.977195100000 1.000000000000 C17 C 0.323915600000 0.463208480000 0.694908110000 1.000000000000 C18 C 0.551722730000 0.765171830000 -0.156725860000 1.000000000000 C19 C 0.422387200000 0.246484150000 0.561393150000 1.000000000000 N1 N 0.156499190000 0.003268790000 1.481355730000 1.000000000000 N2 N 0.251081750000 -0.245036870000 1.380959830000 1.000000000000 N3 N 0.777105890000 1.251394550000 -1.126557750000 1.000000000000 H1 H 0.233913870000 0.628810880000 0.838819480000 1.000000000000 H2 H 0.083317060000 -1.123289400000 2.450802660000 1.000000000000 H3 H 0.540673190000 1.477674600000 -0.606308750000 1.000000000000 H4 H 0.398342810000 -0.227489460000 0.949185160000 1.000000000000 H5 H 0.941188490000 2.256893580000 -2.271234570000 1.000000000000 H6 H 0.994392950000 2.133048390000 -2.339343620000 1.000000000000 H7 H -0.002441910000 -0.293278770000 2.133328820000 1.000000000000 H8 H 0.003305290000 -1.085714690000 2.653763910000 1.000000000000 H9 H 0.746030260000 1.874540840000 -1.458088150000 1.000000000000 H10 H 0.239005950000 -0.033525230000 1.271753650000 1.000000000000 H11 H 0.702892900000 0.794540220000 -0.607501580000 1.000000000000 #END data_mol9_opt_14-QR-14-812-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.6597 _cell_length_b 15.9166 _cell_length_c 24.6987 _cell_angle_alpha 90.0 _cell_angle_beta 113.8713 _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 0.124327500000 0.388222810000 0.400179770000 1.000000000000 C2 C 1.227004030000 -0.082972750000 0.625872400000 1.000000000000 C3 C 0.208773030000 0.413111160000 0.456929350000 1.000000000000 C4 C 1.301393760000 -0.051409040000 0.681088210000 1.000000000000 C5 C 0.753389780000 0.336005140000 0.668388640000 1.000000000000 C6 C 0.921820270000 0.279564150000 0.712432930000 1.000000000000 C7 C 0.216081360000 0.304293060000 0.389949530000 1.000000000000 C8 C 1.050955320000 -0.028799910000 0.577017810000 1.000000000000 C9 C 0.484259950000 0.373279910000 0.563512360000 1.000000000000 C10 C 0.639570650000 0.211704400000 0.533657310000 1.000000000000 C11 C 1.270022810000 0.068717710000 0.742676920000 1.000000000000 C12 C 0.657105870000 0.313705460000 0.607956970000 1.000000000000 C13 C 0.385294520000 0.354602840000 0.503911540000 1.000000000000 C14 C 1.200449650000 0.032633890000 0.686687090000 1.000000000000 C15 C 0.739660580000 0.229687580000 0.593349000000 1.000000000000 C16 C 1.009284490000 0.195672140000 0.700173270000 1.000000000000 C17 C 0.465740910000 0.271715990000 0.488938490000 1.000000000000 C18 C 0.921943580000 0.169168010000 0.641579280000 1.000000000000 C19 C 1.023319890000 0.082978650000 0.634821710000 1.000000000000 N1 N 0.378173990000 0.248160690000 0.431564200000 1.000000000000 N2 N 0.953338440000 0.049974330000 0.580824570000 1.000000000000 N3 N 1.180422590000 0.145847760000 0.749538830000 1.000000000000 H1 H -0.009988010000 0.430730350000 0.363085700000 1.000000000000 H2 H 1.299340430000 -0.147131890000 0.619394430000 1.000000000000 H3 H 0.144069090000 0.476426730000 0.466804950000 1.000000000000 H4 H 1.436224000000 -0.089824900000 0.720545830000 1.000000000000 H5 H 0.688031670000 0.399365390000 0.678008990000 1.000000000000 H6 H 0.997794750000 0.294736830000 0.758454280000 1.000000000000 H7 H 0.149636010000 0.284064390000 0.344855460000 1.000000000000 H8 H 0.987540580000 -0.051638840000 0.532613650000 1.000000000000 H9 H 0.425511070000 0.435783330000 0.575698150000 1.000000000000 H10 H 0.694823730000 0.150210710000 0.520466180000 1.000000000000 H11 H 1.405488720000 0.030341720000 0.782378830000 1.000000000000 #END data_mol9_opt_4-QR-4-5557-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.236 _cell_length_b 3.6457 _cell_length_c 17.363 _cell_angle_alpha 90.0 _cell_angle_beta 111.33730000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.587018480000 0.583038450000 0.629846640000 1.000000000000 C2 C 0.272716810000 1.254586420000 1.032805820000 1.000000000000 C3 C 0.457848400000 0.602789340000 0.588861220000 1.000000000000 C4 C 0.144644590000 1.268216210000 0.985686290000 1.000000000000 C5 C 0.036064680000 0.854519640000 0.604767600000 1.000000000000 C6 C -0.037607820000 0.949616500000 0.648179590000 1.000000000000 C7 C 0.638098630000 0.662230350000 0.716093720000 1.000000000000 C8 C 0.357337250000 1.157324030000 0.993008700000 1.000000000000 C9 C 0.245565780000 0.730364420000 0.597830640000 1.000000000000 C10 C 0.365451960000 0.874438850000 0.766777050000 1.000000000000 C11 C -0.027919800000 1.194966930000 0.848833230000 1.000000000000 C12 C 0.172086550000 0.828427650000 0.644222550000 1.000000000000 C13 C 0.378595910000 0.701625230000 0.633462820000 1.000000000000 C14 C 0.103405220000 1.185752600000 0.900669990000 1.000000000000 C15 C 0.232471820000 0.903975180000 0.731807620000 1.000000000000 C16 C 0.017765220000 1.027115710000 0.734970920000 1.000000000000 C17 C 0.439375000000 0.775869890000 0.720034180000 1.000000000000 C18 C 0.151312130000 1.006357780000 0.778058940000 1.000000000000 C19 C 0.195757910000 1.090076250000 0.865537070000 1.000000000000 N1 N 0.569402450000 0.754200520000 0.759874910000 1.000000000000 N2 N 0.321741810000 1.078864840000 0.913735380000 1.000000000000 N3 N -0.069471080000 1.120145660000 0.770302080000 1.000000000000 H1 H 0.650888520000 0.508931910000 0.598294010000 1.000000000000 H2 H 0.308865080000 1.315625340000 1.098336690000 1.000000000000 H3 H 0.414735700000 0.544812510000 0.523179070000 1.000000000000 H4 H 0.074419040000 1.341046110000 1.012526640000 1.000000000000 H5 H -0.006527150000 0.796228980000 0.539112790000 1.000000000000 H6 H -0.140543450000 0.971579500000 0.619934380000 1.000000000000 H7 H 0.740901300000 0.647053280000 0.749111230000 1.000000000000 H8 H 0.459427980000 1.143552080000 1.028372150000 1.000000000000 H9 H 0.197838370000 0.675150900000 0.532293420000 1.000000000000 H10 H 0.414956250000 0.927746190000 0.831599250000 1.000000000000 H11 H -0.098662650000 1.268128830000 0.875568390000 1.000000000000 #END data_mol9_opt_14-QR-14-6767-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.646 _cell_length_b 12.5509 _cell_length_c 34.4836 _cell_angle_alpha 90.0 _cell_angle_beta 122.99810000000001 _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 0.313670290000 0.981647560000 0.885541320000 1.000000000000 C2 C 0.508362570000 0.278696230000 0.974593180000 1.000000000000 C3 C 0.010641440000 0.930047150000 0.845847450000 1.000000000000 C4 C 0.194287880000 0.234925820000 0.932918180000 1.000000000000 C5 C -0.702383600000 0.589523530000 0.771584800000 1.000000000000 C6 C -0.752147480000 0.483353080000 0.773645290000 1.000000000000 C7 C 0.563262290000 0.921600820000 0.927107750000 1.000000000000 C8 C 0.584583340000 0.389095450000 0.975925020000 1.000000000000 C9 C -0.346192970000 0.757563740000 0.808815780000 1.000000000000 C10 C 0.177740160000 0.655092440000 0.894000560000 1.000000000000 C11 C -0.364445720000 0.260233320000 0.849650340000 1.000000000000 C12 C -0.389612950000 0.648134400000 0.811990930000 1.000000000000 C13 C -0.046121290000 0.818268030000 0.847258000000 1.000000000000 C14 C -0.036170070000 0.301061430000 0.893698160000 1.000000000000 C15 C -0.121016710000 0.593665010000 0.855812680000 1.000000000000 C16 C -0.493984170000 0.425961270000 0.816228090000 1.000000000000 C17 C 0.221157380000 0.765259430000 0.890786400000 1.000000000000 C18 C -0.178424820000 0.478522090000 0.857486390000 1.000000000000 C19 C 0.062269030000 0.412009460000 0.898223460000 1.000000000000 N1 N 0.523593970000 0.818830440000 0.930219460000 1.000000000000 N2 N 0.374720110000 0.452947020000 0.939897620000 1.000000000000 N3 N -0.582988840000 0.318696580000 0.812745260000 1.000000000000 H1 H 0.367483540000 1.066683630000 0.886030050000 1.000000000000 H2 H 0.693773770000 0.231053710000 1.005648110000 1.000000000000 H3 H -0.186864440000 0.972557580000 0.813392490000 1.000000000000 H4 H 0.119725970000 0.150418630000 0.929520470000 1.000000000000 H5 H -0.898874850000 0.632402110000 0.739236660000 1.000000000000 H6 H -0.986016150000 0.437140870000 0.743671010000 1.000000000000 H7 H 0.805135930000 0.962209210000 0.958847790000 1.000000000000 H8 H 0.831009080000 0.426514730000 1.008327640000 1.000000000000 H9 H -0.551588780000 0.796380770000 0.775539180000 1.000000000000 H10 H 0.384970490000 0.618455370000 0.927349190000 1.000000000000 H11 H -0.440249970000 0.175447110000 0.846121930000 1.000000000000 #END data_mol9_opt_14-QR-14-1786-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3632 _cell_length_b 3.6494 _cell_length_c 38.6994 _cell_angle_alpha 90.0 _cell_angle_beta 56.3381 _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 0.008611760000 0.928098230000 0.927499830000 1.000000000000 C2 C -0.217050980000 0.975365200000 0.731932700000 1.000000000000 C3 C -0.130297980000 1.030527250000 0.949433490000 1.000000000000 C4 C -0.356481040000 1.077600130000 0.756888800000 1.000000000000 C5 C -0.550605550000 1.303431660000 0.946901280000 1.000000000000 C6 C -0.615027730000 1.334100560000 0.926336210000 1.000000000000 C7 C 0.079179610000 0.859331230000 0.884141660000 1.000000000000 C8 C -0.140743230000 0.936573830000 0.750569300000 1.000000000000 C9 C -0.341584130000 1.167783520000 0.947681960000 1.000000000000 C10 C -0.183408800000 1.020084100000 0.862497970000 1.000000000000 C11 C -0.560669200000 1.245399480000 0.826845970000 1.000000000000 C12 C -0.405070800000 1.197703070000 0.925639130000 1.000000000000 C13 C -0.199964390000 1.065157500000 0.928350530000 1.000000000000 C14 C -0.416958880000 1.138788510000 0.799512390000 1.000000000000 C15 C -0.324830520000 1.122408360000 0.881500580000 1.000000000000 C16 C -0.540023420000 1.262278160000 0.882654120000 1.000000000000 C17 C -0.119575560000 0.989851260000 0.884708860000 1.000000000000 C18 C -0.396099430000 1.157221580000 0.859624530000 1.000000000000 C19 C -0.331845020000 1.092953150000 0.815741210000 1.000000000000 N1 N 0.019943230000 0.887339440000 0.863331220000 1.000000000000 N2 N -0.194264200000 0.991730740000 0.790277380000 1.000000000000 N3 N -0.619941980000 1.304718040000 0.866262340000 1.000000000000 H1 H 0.065725950000 0.898334070000 0.942315640000 1.000000000000 H2 H -0.166036940000 0.925429450000 0.699023100000 1.000000000000 H3 H -0.188274330000 1.085672250000 0.982506620000 1.000000000000 H4 H -0.421164760000 1.112475530000 0.744486420000 1.000000000000 H5 H -0.608044950000 1.358277300000 0.979954310000 1.000000000000 H6 H -0.724828230000 1.413262630000 0.941627770000 1.000000000000 H7 H 0.189817030000 0.777606640000 0.866487960000 1.000000000000 H8 H -0.030067760000 0.856129850000 0.731764100000 1.000000000000 H9 H -0.404171020000 1.225884240000 0.980741780000 1.000000000000 H10 H -0.119191000000 0.961132830000 0.829769770000 1.000000000000 H11 H -0.625917800000 1.280495320000 0.814502140000 1.000000000000 #END data_mol9_opt_14-QR-14-3374-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.9074 _cell_length_b 3.5874 _cell_length_c 22.556 _cell_angle_alpha 90.0 _cell_angle_beta 74.6883 _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 0.871254090000 0.726110370000 0.022614590000 1.000000000000 C2 C 0.463097950000 0.326463470000 0.380423210000 1.000000000000 C3 C 0.912509690000 0.686147320000 0.066779310000 1.000000000000 C4 C 0.510496970000 0.288639230000 0.421003180000 1.000000000000 C5 C 0.895695230000 0.464049960000 0.285577260000 1.000000000000 C6 C 0.851629110000 0.400078330000 0.344037230000 1.000000000000 C7 C 0.784080460000 0.699646960000 0.040031590000 1.000000000000 C8 C 0.503545060000 0.394408160000 0.318284230000 1.000000000000 C9 C 0.903081670000 0.574104080000 0.177376850000 1.000000000000 C10 C 0.732358720000 0.532403150000 0.201580260000 1.000000000000 C11 C 0.648599970000 0.282432850000 0.439138460000 1.000000000000 C12 C 0.856020320000 0.509064560000 0.237218560000 1.000000000000 C13 C 0.867255170000 0.619459370000 0.128614200000 1.000000000000 C14 C 0.596423530000 0.318702210000 0.399284690000 1.000000000000 C15 C 0.767514740000 0.486671720000 0.250648000000 1.000000000000 C16 C 0.763912460000 0.375457050000 0.359578910000 1.000000000000 C17 C 0.779770540000 0.597702630000 0.141343450000 1.000000000000 C18 C 0.720574230000 0.417575880000 0.314262090000 1.000000000000 C19 C 0.632163730000 0.387682700000 0.335603200000 1.000000000000 N1 N 0.739675290000 0.638813580000 0.096179750000 1.000000000000 N2 N 0.583671880000 0.423874490000 0.296603960000 1.000000000000 N3 N 0.727982860000 0.309013880000 0.420800410000 1.000000000000 H1 H 0.903278730000 0.777113420000 -0.025030290000 1.000000000000 H2 H 0.396876760000 0.305614640000 0.394982520000 1.000000000000 H3 H 0.978889750000 0.704162760000 0.055621350000 1.000000000000 H4 H 0.483195780000 0.236189410000 0.469488550000 1.000000000000 H5 H 0.962050420000 0.482373020000 0.274171940000 1.000000000000 H6 H 0.880015350000 0.364824100000 0.381438130000 1.000000000000 H7 H 0.750841820000 0.731164430000 0.005081030000 1.000000000000 H8 H 0.467989980000 0.426064160000 0.284840720000 1.000000000000 H9 H 0.969305840000 0.589661510000 0.168598660000 1.000000000000 H10 H 0.666862230000 0.518213440000 0.209113600000 1.000000000000 H11 H 0.621398870000 0.229606540000 0.487831680000 1.000000000000 #END data_mol9_opt_33-QR-33-1550-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.451 _cell_length_b 17.0281 _cell_length_c 3.5944 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.403997280000 0.111054270000 0.528597250000 1.000000000000 C2 C 0.620641570000 0.577615630000 0.758707690000 1.000000000000 C3 C 0.463626880000 0.088318590000 0.607492560000 1.000000000000 C4 C 0.678813210000 0.548457020000 0.838480510000 1.000000000000 C5 C 0.679630230000 0.169617210000 0.877954060000 1.000000000000 C6 C 0.723133050000 0.226042630000 0.928990660000 1.000000000000 C7 C 0.390384290000 0.192766310000 0.502840600000 1.000000000000 C8 C 0.572113940000 0.523227330000 0.700343470000 1.000000000000 C9 C 0.572482270000 0.130219330000 0.743379850000 1.000000000000 C10 C 0.535770860000 0.287228850000 0.680126360000 1.000000000000 C11 C 0.746759570000 0.432969120000 0.939794800000 1.000000000000 C12 C 0.616319820000 0.189674790000 0.793909870000 1.000000000000 C13 C 0.510137690000 0.146792180000 0.661393950000 1.000000000000 C14 C 0.687606190000 0.466544780000 0.858649180000 1.000000000000 C15 C 0.598184410000 0.271336540000 0.762133180000 1.000000000000 C16 C 0.707422170000 0.307659950000 0.900528600000 1.000000000000 C17 C 0.491656100000 0.227350360000 0.629456160000 1.000000000000 C18 C 0.645890350000 0.331840410000 0.817818570000 1.000000000000 C19 C 0.635823410000 0.415814090000 0.795755670000 1.000000000000 N1 N 0.431429450000 0.248764460000 0.549900200000 1.000000000000 N2 N 0.578864510000 0.446409720000 0.717331010000 1.000000000000 N3 N 0.756641510000 0.357806340000 0.960094740000 1.000000000000 H1 H 0.367137780000 0.068495220000 0.485587130000 1.000000000000 H2 H 0.611655780000 0.640077210000 0.740254910000 1.000000000000 H3 H 0.476128310000 0.026737970000 0.629811790000 1.000000000000 H4 H 0.718208020000 0.587158520000 0.886238280000 1.000000000000 H5 H 0.691872420000 0.107981630000 0.899883040000 1.000000000000 H6 H 0.771270280000 0.212549970000 0.992926730000 1.000000000000 H7 H 0.342982890000 0.211277220000 0.440127240000 1.000000000000 H8 H 0.525433110000 0.544179700000 0.636409170000 1.000000000000 H9 H 0.587342210000 0.069500440000 0.768700230000 1.000000000000 H10 H 0.519909290000 0.346930200000 0.653576420000 1.000000000000 H11 H 0.786399130000 0.471650580000 0.988048760000 1.000000000000 #END data_mol9_opt_14-QR-14-1308-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.8228 _cell_length_b 3.6545 _cell_length_c 22.2398 _cell_angle_alpha 90.0 _cell_angle_beta 65.7159 _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 0.134219160000 0.783222510000 0.205056900000 1.000000000000 C2 C 0.536475800000 1.063382720000 0.362647410000 1.000000000000 C3 C 0.091871850000 0.887529300000 0.269241810000 1.000000000000 C4 C 0.488112800000 1.168442920000 0.426196500000 1.000000000000 C5 C 0.104211060000 1.237414540000 0.479195770000 1.000000000000 C6 C 0.147260130000 1.301350620000 0.515957260000 1.000000000000 C7 C 0.221377480000 0.745771500000 0.179867440000 1.000000000000 C8 C 0.497112900000 0.989981120000 0.320469260000 1.000000000000 C9 C 0.099029680000 1.063376840000 0.374924670000 1.000000000000 C10 C 0.269922810000 0.973468820000 0.315719620000 1.000000000000 C11 C 0.349161480000 1.305566840000 0.511637590000 1.000000000000 C12 C 0.145033850000 1.126717870000 0.411619890000 1.000000000000 C13 C 0.136014180000 0.955381150000 0.308811480000 1.000000000000 C14 C 0.402318190000 1.198397700000 0.446470730000 1.000000000000 C15 C 0.233605130000 1.081460350000 0.381809720000 1.000000000000 C16 C 0.235002210000 1.260369450000 0.488633100000 1.000000000000 C17 C 0.223581420000 0.909906870000 0.278796540000 1.000000000000 C18 C 0.279419640000 1.151405350000 0.422317570000 1.000000000000 C19 C 0.367714250000 1.118893050000 0.400455740000 1.000000000000 N1 N 0.264783670000 0.804804840000 0.214182670000 1.000000000000 N2 N 0.417138990000 1.015552780000 0.337951330000 1.000000000000 N3 N 0.269844440000 1.335576320000 0.532105090000 1.000000000000 H1 H 0.103066090000 0.728863870000 0.173176440000 1.000000000000 H2 H 0.602635870000 1.036565400000 0.344854050000 1.000000000000 H3 H 0.025460350000 0.919550930000 0.290520810000 1.000000000000 H4 H 0.514546280000 1.228831220000 0.461189630000 1.000000000000 H5 H 0.037827420000 1.268948490000 0.500217720000 1.000000000000 H6 H 0.118002790000 1.385412130000 0.567092840000 1.000000000000 H7 H 0.255484160000 0.662823160000 0.128784030000 1.000000000000 H8 H 0.533443910000 0.905946110000 0.269812240000 1.000000000000 H9 H 0.032726960000 1.099267970000 0.398499120000 1.000000000000 H10 H 0.335519350000 0.936029920000 0.291260320000 1.000000000000 H11 H 0.375496720000 1.366546510000 0.546881740000 1.000000000000 #END data_mol9_opt_19-QR-19-302-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.6941 _cell_length_b 8.3398 _cell_length_c 5.3713 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.521508820000 0.458955260000 0.521984290000 1.000000000000 C2 C 0.709927850000 0.474596200000 -0.819708680000 1.000000000000 C3 C 0.532252880000 0.301620540000 0.486666700000 1.000000000000 C4 C 0.718713930000 0.313567150000 -0.837974300000 1.000000000000 C5 C 0.615837880000 -0.093357260000 -0.002310140000 1.000000000000 C6 C 0.643633760000 -0.130100410000 -0.189030790000 1.000000000000 C7 C 0.539884300000 0.576699320000 0.361020790000 1.000000000000 C8 C 0.681194720000 0.524752110000 -0.630525350000 1.000000000000 C9 C 0.574597950000 0.103577080000 0.238073980000 1.000000000000 C10 C 0.606889490000 0.353373980000 -0.056153060000 1.000000000000 C11 C 0.706801910000 0.038409980000 -0.679480350000 1.000000000000 C12 C 0.603252360000 0.069350880000 0.043948370000 1.000000000000 C13 C 0.561383410000 0.260386920000 0.290815540000 1.000000000000 C14 C 0.698971960000 0.206339800000 -0.669439660000 1.000000000000 C15 C 0.620308960000 0.197137930000 -0.110496310000 1.000000000000 C16 C 0.661385780000 -0.007776870000 -0.346783170000 1.000000000000 C17 C 0.578058040000 0.387759750000 0.139368400000 1.000000000000 C18 C 0.650375670000 0.155392160000 -0.312379170000 1.000000000000 C19 C 0.670312200000 0.267667680000 -0.483657870000 1.000000000000 N1 N 0.566782050000 0.545014220000 0.178451530000 1.000000000000 N2 N 0.662255410000 0.427530350000 -0.470329720000 1.000000000000 N3 N 0.689149460000 -0.064007470000 -0.527631620000 1.000000000000 H1 H 0.499460840000 0.495672250000 0.668876370000 1.000000000000 H2 H 0.724320330000 0.561455040000 -0.945004690000 1.000000000000 H3 H 0.519044010000 0.207882000000 0.604767390000 1.000000000000 H4 H 0.740538890000 0.267028170000 -0.979577190000 1.000000000000 H5 H 0.602534330000 -0.186573930000 0.116260690000 1.000000000000 H6 H 0.653702070000 -0.251941610000 -0.228007600000 1.000000000000 H7 H 0.531467230000 0.702235680000 0.388146590000 1.000000000000 H8 H 0.673462060000 0.651362880000 -0.610525300000 1.000000000000 H9 H 0.562299080000 0.005496340000 0.350909680000 1.000000000000 H10 H 0.618622500000 0.452602840000 -0.165321230000 1.000000000000 H11 H 0.728708410000 -0.008703160000 -0.821323840000 1.000000000000 #END data_mol9_opt_19-QR-19-1136-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.1052 _cell_length_b 15.9971 _cell_length_c 3.7596 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.344548720000 0.381612080000 0.426795460000 1.000000000000 C2 C 0.125238250000 -0.061859720000 1.331431940000 1.000000000000 C3 C 0.285752710000 0.407486590000 0.406368730000 1.000000000000 C4 C 0.067904510000 -0.029594620000 1.300863390000 1.000000000000 C5 C 0.071037320000 0.341180600000 0.625388050000 1.000000000000 C6 C 0.027362810000 0.288690590000 0.741481490000 1.000000000000 C7 C 0.357174870000 0.300823940000 0.567966980000 1.000000000000 C8 C 0.173881270000 -0.011730360000 1.216701700000 1.000000000000 C9 C 0.177543980000 0.373131940000 0.518129250000 1.000000000000 C10 C 0.212258220000 0.217236880000 0.785649890000 1.000000000000 C11 C 0.001786890000 0.087766370000 1.119803980000 1.000000000000 C12 C 0.133520950000 0.317639020000 0.639198730000 1.000000000000 C13 C 0.239097110000 0.353102090000 0.526449880000 1.000000000000 C14 C 0.060038890000 0.051150190000 1.158209480000 1.000000000000 C15 C 0.150629700000 0.236605100000 0.778567600000 1.000000000000 C16 C 0.042067300000 0.207865680000 0.881758300000 1.000000000000 C17 C 0.256556140000 0.273142930000 0.663881180000 1.000000000000 C18 C 0.102759410000 0.180348520000 0.903065280000 1.000000000000 C19 C 0.111865910000 0.097504450000 1.048924170000 1.000000000000 N1 N 0.315957590000 0.248522820000 0.681725020000 1.000000000000 N2 N 0.167985550000 0.063900960000 1.082410480000 1.000000000000 N3 N -0.007213730000 0.161918630000 0.989055030000 1.000000000000 H1 H 0.381481600000 0.421019840000 0.338453450000 1.000000000000 H2 H 0.133497350000 -0.123583070000 1.439317940000 1.000000000000 H3 H 0.274016820000 0.468509880000 0.300758910000 1.000000000000 H4 H 0.028476730000 -0.064971660000 1.384127490000 1.000000000000 H5 H 0.059560060000 0.402236100000 0.519538530000 1.000000000000 H6 H -0.020168920000 0.304889540000 0.734299260000 1.000000000000 H7 H 0.403907980000 0.279831640000 0.585026120000 1.000000000000 H8 H 0.219918990000 -0.035243440000 1.236724010000 1.000000000000 H9 H 0.163462850000 0.433460850000 0.414903620000 1.000000000000 H10 H 0.227342590000 0.157838560000 0.886682560000 1.000000000000 H11 H -0.037887100000 0.052440450000 1.203269740000 1.000000000000 #END data_mol9_opt_4-QR-4-631-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4626 _cell_length_b 3.6259 _cell_length_c 11.3308 _cell_angle_alpha 90.0 _cell_angle_beta 77.4062 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.360746740000 0.559587700000 0.047667740000 1.000000000000 C2 C -0.037642880000 0.641349460000 0.761558280000 1.000000000000 C3 C 0.404239770000 0.654490680000 0.132944870000 1.000000000000 C4 C 0.011964620000 0.735423430000 0.839836080000 1.000000000000 C5 C 0.396052060000 0.918537070000 0.562430050000 1.000000000000 C6 C 0.353858140000 0.951921080000 0.678470120000 1.000000000000 C7 C 0.273293420000 0.501153410000 0.084516700000 1.000000000000 C8 C 0.000728980000 0.600501420000 0.638350930000 1.000000000000 C9 C 0.399154930000 0.787392720000 0.350035820000 1.000000000000 C10 C 0.227481830000 0.660429850000 0.402764220000 1.000000000000 C11 C 0.152398910000 0.884525080000 0.871326750000 1.000000000000 C12 C 0.353973840000 0.820350570000 0.468811970000 1.000000000000 C13 C 0.360962320000 0.691828640000 0.255554520000 1.000000000000 C14 C 0.097996840000 0.786648780000 0.794655680000 1.000000000000 C15 C 0.265008710000 0.755763000000 0.497864500000 1.000000000000 C16 C 0.265779940000 0.890595770000 0.711658330000 1.000000000000 C17 C 0.273005260000 0.627131400000 0.283220770000 1.000000000000 C18 C 0.220107760000 0.793405730000 0.624060880000 1.000000000000 C19 C 0.131547440000 0.739439280000 0.668573850000 1.000000000000 N1 N 0.230644870000 0.532047000000 0.195946730000 1.000000000000 N2 N 0.080896930000 0.646439620000 0.593421520000 1.000000000000 N3 N 0.231936950000 0.934559010000 0.832914880000 1.000000000000 H1 H 0.391217970000 0.528101940000 -0.046707590000 1.000000000000 H2 H -0.104036060000 0.599203190000 0.792093330000 1.000000000000 H3 H 0.470917950000 0.701661470000 0.109013270000 1.000000000000 H4 H -0.013672230000 0.771357550000 0.935825900000 1.000000000000 H5 H 0.462693770000 0.965424890000 0.538007880000 1.000000000000 H6 H 0.384081740000 1.025543150000 0.750967490000 1.000000000000 H7 H 0.238278560000 0.425459990000 0.017054340000 1.000000000000 H8 H -0.036609450000 0.526333570000 0.573717410000 1.000000000000 H9 H 0.465772360000 0.837418840000 0.330779410000 1.000000000000 H10 H 0.161549260000 0.609522770000 0.419553400000 1.000000000000 H11 H 0.126875580000 0.920654130000 0.967739490000 1.000000000000 #END data_mol9_opt_15-QR-15-12563-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.1595 _cell_length_b 3.9198 _cell_length_c 23.7101 _cell_angle_alpha 90.0 _cell_angle_beta 82.1253 _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 0.416492480000 0.900903500000 0.632575330000 1.000000000000 C2 C 0.239643360000 1.742869560000 0.368916120000 1.000000000000 C3 C 0.441430750000 0.822899090000 0.581142150000 1.000000000000 C4 C 0.267512740000 1.654055810000 0.319652080000 1.000000000000 C5 C 0.452166500000 0.876857250000 0.371897570000 1.000000000000 C6 C 0.434869410000 0.970323210000 0.324133950000 1.000000000000 C7 C 0.373540610000 1.075622420000 0.633612470000 1.000000000000 C8 C 0.254734580000 1.655719180000 0.421017440000 1.000000000000 C9 C 0.446366540000 0.851757140000 0.475572540000 1.000000000000 C10 C 0.361366030000 1.192877990000 0.487238020000 1.000000000000 C11 C 0.339706320000 1.383263390000 0.273504590000 1.000000000000 C12 C 0.427629100000 0.950782200000 0.427097890000 1.000000000000 C13 C 0.423782120000 0.918381020000 0.530361440000 1.000000000000 C14 C 0.309480750000 1.481905690000 0.323039550000 1.000000000000 C15 C 0.383635220000 1.127614180000 0.432290720000 1.000000000000 C16 C 0.391474350000 1.145936630000 0.327106380000 1.000000000000 C17 C 0.380256740000 1.093262710000 0.536020420000 1.000000000000 C18 C 0.365306890000 1.226975080000 0.380117400000 1.000000000000 C19 C 0.322035530000 1.403985450000 0.377609860000 1.000000000000 N1 N 0.355821240000 1.168850510000 0.588186140000 1.000000000000 N2 N 0.293744140000 1.495058940000 0.425564130000 1.000000000000 N3 N 0.378601520000 1.223936760000 0.274968510000 1.000000000000 H1 H 0.428644060000 0.833055150000 0.672287050000 1.000000000000 H2 H 0.207100740000 1.875232790000 0.368426370000 1.000000000000 H3 H 0.474323960000 0.690066930000 0.578306020000 1.000000000000 H4 H 0.257903930000 1.713494920000 0.278124050000 1.000000000000 H5 H 0.485021920000 0.744001100000 0.369308490000 1.000000000000 H6 H 0.452684620000 0.917880880000 0.281910680000 1.000000000000 H7 H 0.353506560000 1.138563690000 0.674435610000 1.000000000000 H8 H 0.233550160000 1.721846120000 0.460897600000 1.000000000000 H9 H 0.479392690000 0.719495350000 0.470453930000 1.000000000000 H10 H 0.328599240000 1.323545570000 0.493417780000 1.000000000000 H11 H 0.330176430000 1.442668990000 0.231749660000 1.000000000000 #END data_mol9_opt_14-QR-14-3886-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.2187 _cell_length_b 3.6287 _cell_length_c 33.1129 _cell_angle_alpha 90.0 _cell_angle_beta 82.1675 _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 0.872674920000 0.429840090000 0.066004740000 1.000000000000 C2 C 0.247280130000 -0.161518350000 0.266996730000 1.000000000000 C3 C 0.775235500000 0.395334040000 0.045637250000 1.000000000000 C4 C 0.155411550000 -0.187350890000 0.243649730000 1.000000000000 C5 C 0.341205690000 0.132853230000 0.053820260000 1.000000000000 C6 C 0.233914180000 0.046633240000 0.075529740000 1.000000000000 C7 C 0.857088400000 0.372905390000 0.108973290000 1.000000000000 C8 C 0.362805780000 -0.073102830000 0.247058840000 1.000000000000 C9 C 0.556085000000 0.261977630000 0.050224260000 1.000000000000 C10 C 0.545396780000 0.161905610000 0.134376420000 1.000000000000 C11 C 0.088376860000 -0.148651030000 0.175602250000 1.000000000000 C12 C 0.446763950000 0.172314010000 0.073395470000 1.000000000000 C13 C 0.661547800000 0.303943910000 0.067912770000 1.000000000000 C14 C 0.179809210000 -0.125368080000 0.201311750000 1.000000000000 C15 C 0.439471680000 0.119301860000 0.117018320000 1.000000000000 C16 C 0.222200570000 -0.008348320000 0.118766720000 1.000000000000 C17 C 0.655410650000 0.252335660000 0.111036550000 1.000000000000 C18 C 0.322545390000 0.025529750000 0.140134200000 1.000000000000 C19 C 0.299456610000 -0.037095370000 0.183695950000 1.000000000000 N1 N 0.754595030000 0.288474210000 0.130831950000 1.000000000000 N2 N 0.388412430000 -0.013631960000 0.207579360000 1.000000000000 N3 N 0.107525810000 -0.093900630000 0.136475290000 1.000000000000 H1 H 0.960891340000 0.499145210000 0.050245570000 1.000000000000 H2 H 0.232850670000 -0.206857780000 0.299623640000 1.000000000000 H3 H 0.782891760000 0.436245720000 0.012917330000 1.000000000000 H4 H 0.064344240000 -0.254668990000 0.257104280000 1.000000000000 H5 H 0.349369410000 0.173987800000 0.021111370000 1.000000000000 H6 H 0.152758860000 0.015334750000 0.061527980000 1.000000000000 H7 H 0.934323740000 0.400007780000 0.125383550000 1.000000000000 H8 H 0.437757610000 -0.050453410000 0.264567590000 1.000000000000 H9 H 0.559009320000 0.300086770000 0.017581070000 1.000000000000 H10 H 0.544806810000 0.125519400000 0.166660600000 1.000000000000 H11 H -0.003149010000 -0.216008530000 0.189011370000 1.000000000000 #END data_mol9_opt_14-QR-14-1781-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3693 _cell_length_b 3.6454 _cell_length_c 32.5067 _cell_angle_alpha 90.0 _cell_angle_beta 99.652 _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 0.429895150000 0.128318230000 0.428158710000 1.000000000000 C2 C -0.259879320000 0.079750360000 0.232073140000 1.000000000000 C3 C 0.343218380000 0.025472720000 0.450281040000 1.000000000000 C4 C -0.339680200000 -0.026757550000 0.257141460000 1.000000000000 C5 C -0.082479670000 -0.251682580000 0.448010200000 1.000000000000 C6 C -0.195556890000 -0.284466710000 0.427381250000 1.000000000000 C7 C 0.397448130000 0.196966580000 0.384584230000 1.000000000000 C8 C -0.139578580000 0.121926080000 0.250785300000 1.000000000000 C9 C 0.128053030000 -0.113339510000 0.448672400000 1.000000000000 C10 C 0.083794990000 0.034597140000 0.363057080000 1.000000000000 C11 C -0.377304880000 -0.199125840000 0.327418450000 1.000000000000 C12 C 0.012335970000 -0.144219970000 0.426585870000 1.000000000000 C13 C 0.223590510000 -0.009837840000 0.429169480000 1.000000000000 C14 C -0.298837710000 -0.088866850000 0.299946390000 1.000000000000 C15 C -0.012325240000 -0.068607440000 0.382229730000 1.000000000000 C16 C -0.224343730000 -0.212708240000 0.383479080000 1.000000000000 C17 C 0.200275350000 0.065474080000 0.385304770000 1.000000000000 C18 C -0.135388820000 -0.104956980000 0.360304300000 1.000000000000 C19 C -0.175454920000 -0.039672150000 0.316234090000 1.000000000000 N1 N 0.288877600000 0.168461810000 0.363741250000 1.000000000000 N2 N -0.098713210000 0.065928140000 0.290660240000 1.000000000000 N3 N -0.342933980000 -0.258311640000 0.367027780000 1.000000000000 H1 H 0.522118260000 0.158446140000 0.442984910000 1.000000000000 H2 H -0.287114060000 0.130672510000 0.199026020000 1.000000000000 H3 H 0.363828410000 -0.029652890000 0.483521170000 1.000000000000 H4 H -0.433619020000 -0.064042910000 0.244697360000 1.000000000000 H5 H -0.061387620000 -0.306390310000 0.481232390000 1.000000000000 H6 H -0.268849360000 -0.365344650000 0.442783300000 1.000000000000 H7 H 0.466051290000 0.278933690000 0.366777620000 1.000000000000 H8 H -0.073870430000 0.206114550000 0.231902550000 1.000000000000 H9 H 0.144032480000 -0.171551120000 0.481900240000 1.000000000000 H10 H 0.070226940000 0.093755290000 0.330162760000 1.000000000000 H11 H -0.471650080000 -0.236966200000 0.315025990000 1.000000000000 #END data_mol9_opt_4-QR-4-598-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.7279 _cell_length_b 3.6726 _cell_length_c 11.4943 _cell_angle_alpha 90.0 _cell_angle_beta 109.9825 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.847169540000 0.334564770000 0.311210040000 1.000000000000 C2 C 0.470270470000 0.343147590000 0.740726650000 1.000000000000 C3 C 0.895011630000 0.446262720000 0.427585770000 1.000000000000 C4 C 0.524090390000 0.455384290000 0.854494840000 1.000000000000 C5 C 0.904304100000 0.731208110000 0.851379750000 1.000000000000 C6 C 0.866059490000 0.759037830000 0.937326900000 1.000000000000 C7 C 0.759518820000 0.253601470000 0.285596860000 1.000000000000 C8 C 0.504314390000 0.306385640000 0.644871170000 1.000000000000 C9 C 0.898739240000 0.589458490000 0.641120080000 1.000000000000 C10 C 0.725871120000 0.417209550000 0.571224640000 1.000000000000 C11 C 0.668596320000 0.645590810000 0.986347760000 1.000000000000 C12 C 0.857552030000 0.616162880000 0.727662420000 1.000000000000 C13 C 0.855920160000 0.478085350000 0.519320790000 1.000000000000 C14 C 0.609959000000 0.528299320000 0.870765860000 1.000000000000 C15 C 0.768036870000 0.528198540000 0.693167550000 1.000000000000 C16 C 0.777621180000 0.674810510000 0.907605110000 1.000000000000 C17 C 0.767378440000 0.390221710000 0.484161450000 1.000000000000 C18 C 0.727444040000 0.560071100000 0.787336350000 1.000000000000 C19 C 0.638969810000 0.483669480000 0.768591050000 1.000000000000 N1 N 0.720608790000 0.278551700000 0.366596930000 1.000000000000 N2 N 0.584213770000 0.372382380000 0.657203470000 1.000000000000 N3 N 0.748112890000 0.715850340000 1.004743000000 1.000000000000 H1 H 0.874364510000 0.306529280000 0.238571580000 1.000000000000 H2 H 0.403823770000 0.284027040000 0.723834970000 1.000000000000 H3 H 0.962011570000 0.510835680000 0.451279720000 1.000000000000 H4 H 0.501906800000 0.489326960000 0.932215550000 1.000000000000 H5 H 0.971245790000 0.795460460000 0.874556140000 1.000000000000 H6 H 0.899859330000 0.845056170000 1.031448460000 1.000000000000 H7 H 0.721052260000 0.164451960000 0.193098990000 1.000000000000 H8 H 0.463566850000 0.218234640000 0.553519580000 1.000000000000 H9 H 0.965869920000 0.657122910000 0.669448100000 1.000000000000 H10 H 0.659336760000 0.348722340000 0.540917210000 1.000000000000 H11 H 0.646548480000 0.679785730000 1.064574850000 1.000000000000 #END data_mol9_opt_2-QR-2-8380-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.7887 _cell_length_b 3.7054 _cell_length_c 19.3845 _cell_angle_alpha 64.642 _cell_angle_beta 108.1575 _cell_angle_gamma 77.941 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 0.953492500000 0.963968450000 0.880233160000 1.000000000000 C2 C 1.203425010000 1.802706580000 0.448163340000 1.000000000000 C3 C 1.079520100000 0.909262080000 0.919681480000 1.000000000000 C4 C 1.328933160000 1.738367170000 0.493888090000 1.000000000000 C5 C 1.474015780000 1.021885090000 0.891055000000 1.000000000000 C6 C 1.538274060000 1.120964810000 0.843301310000 1.000000000000 C7 C 0.895740530000 1.121163710000 0.791046580000 1.000000000000 C8 C 1.128526600000 1.707758840000 0.492488530000 1.000000000000 C9 C 1.277987150000 0.967440190000 0.904291340000 1.000000000000 C10 C 1.146242700000 1.271345660000 0.730160900000 1.000000000000 C11 C 1.506374470000 1.509117600000 0.632623220000 1.000000000000 C12 C 1.341781270000 1.071516340000 0.853471910000 1.000000000000 C13 C 1.148956270000 1.010784880000 0.870596880000 1.000000000000 C14 C 1.377247340000 1.582358240000 0.582001520000 1.000000000000 C15 C 1.275151600000 1.229275620000 0.763160330000 1.000000000000 C16 C 1.476427800000 1.278371490000 0.753664930000 1.000000000000 C17 C 1.082056240000 1.166707470000 0.781345070000 1.000000000000 C18 C 1.346154650000 1.334884730000 0.712246070000 1.000000000000 C19 C 1.294553100000 1.494990030000 0.621640450000 1.000000000000 N1 N 0.955354590000 1.219002740000 0.743126030000 1.000000000000 N2 N 1.170891170000 1.561740730000 0.574729950000 1.000000000000 N3 N 1.554299260000 1.365038780000 0.713969710000 1.000000000000 H1 H 0.897029440000 0.890756590000 0.915167660000 1.000000000000 H2 H 1.162097840000 1.921965760000 0.380380320000 1.000000000000 H3 H 1.127457860000 0.790384460000 0.987481730000 1.000000000000 H4 H 1.391807000000 1.804953150000 0.463622440000 1.000000000000 H5 H 1.521466340000 0.902887800000 0.958847050000 1.000000000000 H6 H 1.638142870000 1.086777450000 0.870027970000 1.000000000000 H7 H 0.795389790000 1.165529090000 0.759227760000 1.000000000000 H8 H 1.028743370000 1.754585830000 0.458365050000 1.000000000000 H9 H 1.330240440000 0.849791270000 0.971804690000 1.000000000000 H10 H 1.092404220000 1.387218350000 0.663452860000 1.000000000000 H11 H 1.569730880000 1.575808180000 0.602436600000 1.000000000000 #END data_mol9_opt_19-QR-19-2633-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.2131 _cell_length_b 29.0565 _cell_length_c 5.0851 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.734760290000 0.578817030000 0.394914280000 1.000000000000 C2 C 0.068897550000 0.551220820000 1.744853800000 1.000000000000 C3 C 0.676523900000 0.621863970000 0.418253080000 1.000000000000 C4 C 0.018337610000 0.595660190000 1.752569900000 1.000000000000 C5 C 0.330535080000 0.723043620000 0.880567710000 1.000000000000 C6 C 0.227879660000 0.730037200000 1.066286010000 1.000000000000 C7 C 0.684785070000 0.543358500000 0.565938830000 1.000000000000 C8 C 0.176206920000 0.540525080000 1.557120650000 1.000000000000 C9 C 0.501319890000 0.672525880000 0.653224880000 1.000000000000 C10 C 0.418880100000 0.598110700000 0.968342560000 1.000000000000 C11 C 0.026586090000 0.674836670000 1.573867130000 1.000000000000 C12 C 0.395582100000 0.678671220000 0.846042070000 1.000000000000 C13 C 0.568107220000 0.629918380000 0.612123330000 1.000000000000 C14 C 0.074839200000 0.628351580000 1.575248390000 1.000000000000 C15 C 0.351441270000 0.640531290000 1.011100670000 1.000000000000 C16 C 0.180688320000 0.693362790000 1.234417800000 1.000000000000 C17 C 0.525365550000 0.591951180000 0.774283330000 1.000000000000 C18 C 0.239906270000 0.648639000000 1.211390960000 1.000000000000 C19 C 0.183334750000 0.614497650000 1.391821080000 1.000000000000 N1 N 0.585459670000 0.548990730000 0.747126950000 1.000000000000 N2 N 0.231125070000 0.570294250000 1.388925560000 1.000000000000 N3 N 0.075966020000 0.705884470000 1.413196620000 1.000000000000 H1 H 0.817574120000 0.571172110000 0.250030600000 1.000000000000 H2 H 0.028726190000 0.524929680000 1.877101680000 1.000000000000 H3 H 0.711296390000 0.649920360000 0.292225620000 1.000000000000 H4 H -0.064309270000 0.606159950000 1.892324030000 1.000000000000 H5 H 0.365673490000 0.750961150000 0.754053450000 1.000000000000 H6 H 0.177017310000 0.763197190000 1.096692470000 1.000000000000 H7 H 0.730727970000 0.508994990000 0.548417810000 1.000000000000 H8 H 0.218764100000 0.505674850000 1.545208640000 1.000000000000 H9 H 0.532346460000 0.701698040000 0.532207820000 1.000000000000 H10 H 0.389978300000 0.568681860000 1.085719830000 1.000000000000 H11 H -0.056319110000 0.685497750000 1.713974180000 1.000000000000 #END data_mol9_opt_33-QR-33-1107-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.9005 _cell_length_b 12.9778 _cell_length_c 5.2295 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.514230510000 0.887573150000 0.856156540000 1.000000000000 C2 C 0.397497300000 0.441147810000 -0.446915200000 1.000000000000 C3 C 0.445687470000 0.892396780000 0.847820200000 1.000000000000 C4 C 0.328850240000 0.451315130000 -0.438002900000 1.000000000000 C5 C 0.236749630000 0.771292420000 0.438950760000 1.000000000000 C6 C 0.204285870000 0.712921760000 0.264064460000 1.000000000000 C7 C 0.548306440000 0.821796780000 0.680762000000 1.000000000000 C8 C 0.435797720000 0.499148260000 -0.271885340000 1.000000000000 C9 C 0.340631790000 0.830646020000 0.639481820000 1.000000000000 C10 C 0.417280940000 0.706846950000 0.313175040000 1.000000000000 C11 C 0.229063180000 0.532036130000 -0.238967430000 1.000000000000 C12 C 0.308573480000 0.769764620000 0.456970080000 1.000000000000 C13 C 0.410572950000 0.831733660000 0.664780640000 1.000000000000 C14 C 0.299796460000 0.518302800000 -0.256969600000 1.000000000000 C15 C 0.347430680000 0.705167240000 0.286229400000 1.000000000000 C16 C 0.240558780000 0.647736020000 0.091027490000 1.000000000000 C17 C 0.449522410000 0.768116820000 0.497022750000 1.000000000000 C18 C 0.311519570000 0.642405200000 0.097452230000 1.000000000000 C19 C 0.342419510000 0.573992950000 -0.087074290000 1.000000000000 N1 N 0.518379950000 0.764559990000 0.509020570000 1.000000000000 N2 N 0.410133010000 0.562331710000 -0.100583750000 1.000000000000 N3 N 0.200510700000 0.593177950000 -0.074930130000 1.000000000000 H1 H 0.542964850000 0.932434180000 0.992491140000 1.000000000000 H2 H 0.422071110000 0.390647210000 -0.582686960000 1.000000000000 H3 H 0.417633960000 0.941420750000 0.977720090000 1.000000000000 H4 H 0.296453400000 0.408873610000 -0.567535220000 1.000000000000 H5 H 0.208960040000 0.820438490000 0.569217070000 1.000000000000 H6 H 0.150088860000 0.712553580000 0.246379230000 1.000000000000 H7 H 0.602896550000 0.817582640000 0.686394550000 1.000000000000 H8 H 0.490303470000 0.493091740000 -0.273438350000 1.000000000000 H9 H 0.310288530000 0.878360190000 0.764996370000 1.000000000000 H10 H 0.448440730000 0.660244120000 0.191023810000 1.000000000000 H11 H 0.196394160000 0.489515110000 -0.368628810000 1.000000000000 #END data_mol9_opt_15-QR-15-1606-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.0445 _cell_length_b 3.8673 _cell_length_c 23.6981 _cell_angle_alpha 90.0 _cell_angle_beta 75.791 _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 0.080578360000 0.385472910000 0.397478700000 1.000000000000 C2 C 0.261931610000 1.251804350000 0.628093150000 1.000000000000 C3 C 0.056114470000 0.318664490000 0.453055890000 1.000000000000 C4 C 0.234496640000 1.174173760000 0.682024580000 1.000000000000 C5 C 0.047930810000 0.408357200000 0.662987060000 1.000000000000 C6 C 0.065947000000 0.507848080000 0.707385280000 1.000000000000 C7 C 0.123809850000 0.555366330000 0.388793920000 1.000000000000 C8 C 0.246079720000 1.157664840000 0.578993130000 1.000000000000 C9 C 0.052468470000 0.365495320000 0.558887990000 1.000000000000 C10 C 0.137901190000 0.695476440000 0.532145220000 1.000000000000 C11 C 0.162397320000 0.918856030000 0.740754500000 1.000000000000 C12 C 0.071941560000 0.470498310000 0.603739920000 1.000000000000 C13 C 0.074519690000 0.420621080000 0.500395340000 1.000000000000 C14 C 0.192202300000 1.006019560000 0.686132010000 1.000000000000 C15 C 0.116169350000 0.641702790000 0.590739190000 1.000000000000 C16 C 0.109600370000 0.678268150000 0.696697630000 1.000000000000 C17 C 0.118270510000 0.589851270000 0.487013710000 1.000000000000 C18 C 0.135277880000 0.747700620000 0.639339510000 1.000000000000 C19 C 0.178873280000 0.920427910000 0.634125280000 1.000000000000 N1 N 0.142218950000 0.654176210000 0.430797980000 1.000000000000 N2 N 0.206749310000 1.000487930000 0.581421160000 1.000000000000 N3 N 0.123218820000 0.763502260000 0.746229930000 1.000000000000 H1 H 0.067846680000 0.312383620000 0.360163620000 1.000000000000 H2 H 0.294700050000 1.380714380000 0.622784440000 1.000000000000 H3 H 0.023032820000 0.189865340000 0.461736650000 1.000000000000 H4 H 0.244694750000 1.239443840000 0.721592440000 1.000000000000 H5 H 0.014883900000 0.279488340000 0.671415820000 1.000000000000 H6 H 0.048541850000 0.464318760000 0.752532900000 1.000000000000 H7 H 0.143469170000 0.609395780000 0.344638560000 1.000000000000 H8 H 0.266902590000 1.214885950000 0.535580710000 1.000000000000 H9 H 0.019281750000 0.237658610000 0.569861310000 1.000000000000 H10 H 0.170813340000 0.821571170000 0.520163430000 1.000000000000 H11 H 0.172519440000 0.984141010000 0.780560990000 1.000000000000 #END data_mol9_opt_19-QR-19-3730-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.7897 _cell_length_b 3.6641 _cell_length_c 11.4337 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.823283510000 0.046727080000 0.400844130000 1.000000000000 C2 C 1.017249700000 0.025071590000 1.002809150000 1.000000000000 C3 C 0.800645310000 -0.061830150000 0.496264490000 1.000000000000 C4 C 0.991586770000 -0.083775890000 1.092907390000 1.000000000000 C5 C 0.800905780000 -0.342684560000 0.918180430000 1.000000000000 C6 C 0.821080830000 -0.371471340000 1.021856720000 1.000000000000 C7 C 0.866935660000 0.123562660000 0.414648640000 1.000000000000 C8 C 0.999065040000 0.062516030000 0.891066950000 1.000000000000 C9 C 0.801254730000 -0.203007870000 0.709283700000 1.000000000000 C10 C 0.887122010000 -0.039068200000 0.717023650000 1.000000000000 C11 C 0.920662670000 -0.266394940000 1.160261330000 1.000000000000 C12 C 0.822911280000 -0.230796700000 0.814887210000 1.000000000000 C13 C 0.821311060000 -0.094599170000 0.606143430000 1.000000000000 C14 C 0.948720550000 -0.152722320000 1.070513210000 1.000000000000 C15 C 0.867394930000 -0.147120620000 0.820603170000 1.000000000000 C16 C 0.865080200000 -0.291442460000 1.031885660000 1.000000000000 C17 C 0.865299150000 -0.010985800000 0.610751780000 1.000000000000 C18 C 0.888842350000 -0.179984350000 0.933606240000 1.000000000000 C19 C 0.932986270000 -0.107689010000 0.954688620000 1.000000000000 N1 N 0.887385770000 0.097580910000 0.513652140000 1.000000000000 N2 N 0.959146140000 0.000187660000 0.867406540000 1.000000000000 N3 N 0.881005330000 -0.332951810000 1.142870420000 1.000000000000 H1 H 0.808804610000 0.075344660000 0.315535060000 1.000000000000 H2 H 1.050370250000 0.081083560000 1.015813930000 1.000000000000 H3 H 0.767325530000 -0.123212170000 0.489850140000 1.000000000000 H4 H 1.003613370000 -0.118030800000 1.181063490000 1.000000000000 H5 H 0.767609110000 -0.403753200000 0.911272060000 1.000000000000 H6 H 0.805226370000 -0.455165930000 1.101237800000 1.000000000000 H7 H 0.885150000000 0.210196350000 0.339005370000 1.000000000000 H8 H 1.018433800000 0.148055180000 0.817607870000 1.000000000000 H9 H 0.767923250000 -0.267435230000 0.707469680000 1.000000000000 H10 H 0.920131450000 0.026191230000 0.716578380000 1.000000000000 H11 H 0.932627350000 -0.300891270000 1.248865090000 1.000000000000 #END data_mol9_opt_14-QR-14-5193-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.2762 _cell_length_b 9.8727 _cell_length_c 17.6989 _cell_angle_alpha 90.0 _cell_angle_beta 105.5554 _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 0.888923000000 0.281643860000 0.278480400000 1.000000000000 C2 C 0.694257080000 0.962175270000 -0.093530590000 1.000000000000 C3 C 0.718478990000 0.295814070000 0.256611120000 1.000000000000 C4 C 0.522333140000 0.967536230000 -0.111492890000 1.000000000000 C5 C 0.227407950000 0.534267470000 0.089955630000 1.000000000000 C6 C 0.159389940000 0.628015230000 0.034940520000 1.000000000000 C7 C 0.986980880000 0.366032340000 0.242685830000 1.000000000000 C8 C 0.776812010000 0.867522030000 -0.036626870000 1.000000000000 C9 C 0.471759880000 0.417119730000 0.172181590000 1.000000000000 C10 C 0.687259840000 0.572202240000 0.109452030000 1.000000000000 C11 C 0.258592640000 0.880578040000 -0.089052820000 1.000000000000 C12 C 0.405301710000 0.514704230000 0.115464880000 1.000000000000 C13 C 0.644428030000 0.394112990000 0.198920800000 1.000000000000 C14 C 0.436407160000 0.879537760000 -0.072940790000 1.000000000000 C15 C 0.514940750000 0.596034470000 0.082310560000 1.000000000000 C16 C 0.262755330000 0.710885340000 0.000395550000 1.000000000000 C17 C 0.754080850000 0.473907560000 0.166523600000 1.000000000000 C18 C 0.439340380000 0.697362000000 0.022781710000 1.000000000000 C19 C 0.530131680000 0.786873060000 -0.016134900000 1.000000000000 N1 N 0.925037280000 0.457827650000 0.189442150000 1.000000000000 N2 N 0.700065040000 0.783989690000 0.000380810000 1.000000000000 N3 N 0.175162300000 0.801173670000 -0.054622250000 1.000000000000 H1 H 0.950519550000 0.208052040000 0.322169570000 1.000000000000 H2 H 0.765643790000 1.027772330000 -0.121604460000 1.000000000000 H3 H 0.638827850000 0.233721940000 0.282304270000 1.000000000000 H4 H 0.451122570000 1.038173140000 -0.154753150000 1.000000000000 H5 H 0.148386480000 0.471951700000 0.115836230000 1.000000000000 H6 H 0.025463940000 0.644855140000 0.014572850000 1.000000000000 H7 H 1.122804600000 0.355258510000 0.259829310000 1.000000000000 H8 H 0.912904500000 0.860456110000 -0.020881100000 1.000000000000 H9 H 0.386721250000 0.357591310000 0.196061390000 1.000000000000 H10 H 0.774085370000 0.629900470000 0.086693120000 1.000000000000 H11 H 0.186717460000 0.951316650000 -0.132471630000 1.000000000000 #END data_mol9_opt_14-QR-14-4062-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.3147 _cell_length_b 6.1247 _cell_length_c 31.4917 _cell_angle_alpha 90.0 _cell_angle_beta 158.2259 _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 0.265698430000 0.374405950000 0.774594980000 1.000000000000 C2 C 0.775596890000 1.467174700000 0.899229720000 1.000000000000 C3 C 0.360560700000 0.502600180000 0.856814670000 1.000000000000 C4 C 0.865319570000 1.585106530000 0.981298230000 1.000000000000 C5 C 0.752914290000 1.154441370000 1.102513700000 1.000000000000 C6 C 0.843748270000 1.331728610000 1.139184360000 1.000000000000 C7 C 0.267022730000 0.432563030000 0.731545500000 1.000000000000 C8 C 0.677035650000 1.278955030000 0.855704980000 1.000000000000 C9 C 0.558677300000 0.832031640000 0.980393980000 1.000000000000 C10 C 0.543294300000 0.916410750000 0.884433650000 1.000000000000 C11 C 0.945700240000 1.629782330000 1.103011300000 1.000000000000 C12 C 0.651209280000 1.013392560000 1.016630790000 1.000000000000 C13 C 0.457412500000 0.689685850000 0.896753000000 1.000000000000 C14 C 0.855514170000 1.514493480000 1.018249700000 1.000000000000 C15 C 0.644880680000 1.059712820000 0.967945240000 1.000000000000 C16 C 0.841473480000 1.384345380000 1.093529510000 1.000000000000 C17 C 0.450102820000 0.733919410000 0.847953070000 1.000000000000 C18 C 0.744223630000 1.252390730000 1.008665860000 1.000000000000 C19 C 0.752492510000 1.322045370000 0.969466160000 1.000000000000 N1 N 0.353834970000 0.602660630000 0.765406360000 1.000000000000 N2 N 0.665291660000 1.208864930000 0.888478010000 1.000000000000 N3 N 0.939980420000 1.569460570000 1.139289850000 1.000000000000 H1 H 0.190048750000 0.230497150000 0.741729440000 1.000000000000 H2 H 0.779233930000 1.515065580000 0.868208020000 1.000000000000 H3 H 0.363376860000 0.464579840000 0.892073760000 1.000000000000 H4 H 0.943754800000 1.731605960000 1.018390680000 1.000000000000 H5 H 0.755293540000 1.115662700000 1.137474760000 1.000000000000 H6 H 0.921533060000 1.441066810000 1.203890670000 1.000000000000 H7 H 0.191728940000 0.331176450000 0.666039710000 1.000000000000 H8 H 0.604358960000 1.181456460000 0.790652130000 1.000000000000 H9 H 0.565754080000 0.801117260000 1.018336380000 1.000000000000 H10 H 0.534219630000 0.943554460000 0.845561940000 1.000000000000 H11 H 1.024484810000 1.776963960000 1.140387560000 1.000000000000 #END data_mol9_opt_29-QR-29-3052-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.7491 _cell_length_b 3.9802 _cell_length_c 11.5449 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.332065010000 0.109417570000 0.275947530000 1.000000000000 C2 C 0.512431460000 0.304017550000 0.924179710000 1.000000000000 C3 C 0.308549460000 -0.051753740000 0.361059430000 1.000000000000 C4 C 0.485981440000 0.138286800000 1.003166970000 1.000000000000 C5 C 0.302482750000 -0.402059980000 0.770589920000 1.000000000000 C6 C 0.320603180000 -0.415245480000 0.877880780000 1.000000000000 C7 C 0.374462610000 0.255010250000 0.303771650000 1.000000000000 C8 C 0.496393330000 0.330505080000 0.809707120000 1.000000000000 C9 C 0.305962270000 -0.227184470000 0.567977350000 1.000000000000 C10 C 0.389656960000 0.075237310000 0.603866030000 1.000000000000 C11 C 0.415689400000 -0.171140090000 1.045127960000 1.000000000000 C12 C 0.325518400000 -0.237211670000 0.677616120000 1.000000000000 C13 C 0.327079650000 -0.069062850000 0.474516470000 1.000000000000 C14 C 0.444461740000 0.003219300000 0.967278390000 1.000000000000 C15 C 0.368854340000 -0.082064980000 0.697861970000 1.000000000000 C16 C 0.363396470000 -0.265268150000 0.902155490000 1.000000000000 C17 C 0.369943390000 0.085379220000 0.493526960000 1.000000000000 C18 C 0.388087560000 -0.098762100000 0.814617590000 1.000000000000 C19 C 0.430875250000 0.041955790000 0.849654620000 1.000000000000 N1 N 0.392946450000 0.245942950000 0.406602710000 1.000000000000 N2 N 0.457770180000 0.207065840000 0.773563170000 1.000000000000 N3 N 0.377244080000 -0.299359990000 1.015144060000 1.000000000000 H1 H 0.319203930000 0.128570880000 0.188379660000 1.000000000000 H2 H 0.544579700000 0.411843290000 0.947735650000 1.000000000000 H3 H 0.276125050000 -0.166302700000 0.343822330000 1.000000000000 H4 H 0.496374440000 0.108916010000 1.092707820000 1.000000000000 H5 H 0.270090090000 -0.516169530000 0.752879880000 1.000000000000 H6 H 0.303925590000 -0.537942730000 0.949684560000 1.000000000000 H7 H 0.393364620000 0.383784430000 0.236389810000 1.000000000000 H8 H 0.516445270000 0.459907270000 0.744790520000 1.000000000000 H9 H 0.273456200000 -0.345564600000 0.555201570000 1.000000000000 H10 H 0.421883740000 0.194303850000 0.614342080000 1.000000000000 H11 H 0.426009990000 -0.200946490000 1.135086120000 1.000000000000 #END data_mol9_opt_14-QR-14-1192-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.1282 _cell_length_b 4.0197 _cell_length_c 22.932 _cell_angle_alpha 90.0 _cell_angle_beta 76.0045 _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 0.162593900000 0.935406740000 0.657452230000 1.000000000000 C2 C 0.507594820000 2.081866340000 0.873036610000 1.000000000000 C3 C 0.112001280000 0.922201070000 0.715474270000 1.000000000000 C4 C 0.451246590000 2.055380840000 0.929603470000 1.000000000000 C5 C 0.086127700000 1.231464590000 0.927096610000 1.000000000000 C6 C 0.119394600000 1.381383350000 0.970073750000 1.000000000000 C7 C 0.247812470000 1.104956240000 0.644873900000 1.000000000000 C8 C 0.478794970000 1.932820700000 0.825163450000 1.000000000000 C9 C 0.099899200000 1.079839140000 0.822126260000 1.000000000000 C10 C 0.268753860000 1.399052710000 0.787649990000 1.000000000000 C11 C 0.307050030000 1.847149370000 0.994963670000 1.000000000000 C12 C 0.136004200000 1.236080390000 0.865449350000 1.000000000000 C13 C 0.145895290000 1.077809580000 0.761397000000 1.000000000000 C14 C 0.368079480000 1.882903660000 0.937480700000 1.000000000000 C15 C 0.223379580000 1.402606200000 0.848452550000 1.000000000000 C16 C 0.205534520000 1.549435220000 0.955446070000 1.000000000000 C17 C 0.232352460000 1.241852800000 0.744054560000 1.000000000000 C18 C 0.258593560000 1.563703180000 0.895565150000 1.000000000000 C19 C 0.344364950000 1.739854600000 0.886461470000 1.000000000000 N1 N 0.281963750000 1.251798320000 0.685437730000 1.000000000000 N2 N 0.401521190000 1.770156840000 0.831090500000 1.000000000000 N3 N 0.229932750000 1.689582410000 1.003956250000 1.000000000000 H1 H 0.139361410000 0.820383650000 0.621092790000 1.000000000000 H2 H 0.572129980000 2.211891690000 0.864801350000 1.000000000000 H3 H 0.046695000000 0.795808790000 0.727143270000 1.000000000000 H4 H 0.469401300000 2.164381810000 0.968417420000 1.000000000000 H5 H 0.020901490000 1.104747550000 0.938511290000 1.000000000000 H6 H 0.083136300000 1.381859560000 1.016964230000 1.000000000000 H7 H 0.288445230000 1.116441830000 0.598754770000 1.000000000000 H8 H 0.521679120000 1.948624240000 0.779747100000 1.000000000000 H9 H 0.034279480000 0.956801400000 0.836106250000 1.000000000000 H10 H 0.333882160000 1.519231950000 0.772682650000 1.000000000000 H11 H 0.325044150000 1.956391280000 1.034018490000 1.000000000000 #END data_mol9_opt_14-QR-14-5446-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.4183 _cell_length_b 3.6511 _cell_length_c 34.6578 _cell_angle_alpha 90.0 _cell_angle_beta 67.1759 _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 0.057207570000 0.442098780000 0.074103070000 1.000000000000 C2 C -0.772949740000 0.407459620000 0.267004750000 1.000000000000 C3 C -0.011703190000 0.335874330000 0.051433390000 1.000000000000 C4 C -0.832984270000 0.301174830000 0.241325550000 1.000000000000 C5 C -0.434239650000 0.057085520000 0.051298400000 1.000000000000 C6 C -0.561682110000 0.027154360000 0.071325300000 1.000000000000 C7 C -0.007861330000 0.515412570000 0.117630180000 1.000000000000 C8 C -0.639771960000 0.445842560000 0.248969910000 1.000000000000 C9 C -0.225596630000 0.195699060000 0.051841550000 1.000000000000 C10 C -0.334163100000 0.352614500000 0.137480820000 1.000000000000 C11 C -0.817114420000 0.124729300000 0.170523110000 1.000000000000 C12 C -0.356706850000 0.166651330000 0.073343600000 1.000000000000 C13 C -0.145928580000 0.301948420000 0.071942970000 1.000000000000 C14 C -0.760242520000 0.235645210000 0.198591140000 1.000000000000 C15 C -0.414657330000 0.246696520000 0.117707390000 1.000000000000 C16 C -0.623380260000 0.103614180000 0.115202240000 1.000000000000 C17 C -0.202188850000 0.381966810000 0.115813720000 1.000000000000 C18 C -0.552927260000 0.212628640000 0.138994240000 1.000000000000 C19 C -0.625856400000 0.281395430000 0.183004250000 1.000000000000 N1 N -0.130949940000 0.488237720000 0.137934790000 1.000000000000 N2 N -0.569223580000 0.386682230000 0.209176370000 1.000000000000 N3 N -0.753147000000 0.061348000000 0.130983930000 1.000000000000 H1 H 0.159580450000 0.471486110000 0.059741510000 1.000000000000 H2 H -0.824852260000 0.460809880000 0.300027340000 1.000000000000 H3 H 0.033838260000 0.277200970000 0.018205230000 1.000000000000 H4 H -0.935327660000 0.266369770000 0.253239760000 1.000000000000 H5 H -0.388230890000 -0.001279050000 0.018093690000 1.000000000000 H6 H -0.622507250000 -0.054841910000 0.055437880000 1.000000000000 H7 H 0.046451860000 0.600175070000 0.135868840000 1.000000000000 H8 H -0.588998820000 0.529419690000 0.268355730000 1.000000000000 H9 H -0.184645220000 0.134004250000 0.018597470000 1.000000000000 H10 H -0.372475380000 0.415156580000 0.170405760000 1.000000000000 H11 H -0.919833220000 0.089690780000 0.182375320000 1.000000000000 #END data_mol9_opt_14-QR-14-6310-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.4039 _cell_length_b 3.7722 _cell_length_c 31.5708 _cell_angle_alpha 90.0 _cell_angle_beta 87.6549 _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 0.775718820000 0.738398880000 0.927052990000 1.000000000000 C2 C 0.252318840000 -0.155737890000 0.738365810000 1.000000000000 C3 C 0.669338940000 0.757514020000 0.948456470000 1.000000000000 C4 C 0.150234510000 -0.126641700000 0.762733460000 1.000000000000 C5 C 0.243154810000 0.538293580000 0.946657580000 1.000000000000 C6 C 0.147322100000 0.423273300000 0.926895880000 1.000000000000 C7 C 0.780925190000 0.599653900000 0.885045490000 1.000000000000 C8 C 0.357100070000 -0.041967300000 0.756232670000 1.000000000000 C9 C 0.454337440000 0.645677820000 0.947083250000 1.000000000000 C10 C 0.484177830000 0.382939950000 0.864519750000 1.000000000000 C11 C 0.051302100000 0.050434370000 0.830692750000 1.000000000000 C12 C 0.357133940000 0.525761590000 0.925879290000 1.000000000000 C13 C 0.567360480000 0.638528290000 0.928186040000 1.000000000000 C14 C 0.154122610000 0.013635370000 0.804027830000 1.000000000000 C15 C 0.370855470000 0.388869280000 0.883098880000 1.000000000000 C16 C 0.156494600000 0.285444290000 0.884568350000 1.000000000000 C17 C 0.582003980000 0.503546900000 0.885889110000 1.000000000000 C18 C 0.266115230000 0.265510060000 0.862073550000 1.000000000000 C19 C 0.264108090000 0.122099810000 0.819555120000 1.000000000000 N1 N 0.689835850000 0.486984690000 0.865021530000 1.000000000000 N2 N 0.363556670000 0.090111950000 0.794698230000 1.000000000000 N3 N 0.051473750000 0.178981360000 0.868873990000 1.000000000000 H1 H 0.855591440000 0.825977960000 0.941287350000 1.000000000000 H2 H 0.253642860000 -0.261785550000 0.706473290000 1.000000000000 H3 H 0.661201270000 0.861269610000 0.980506030000 1.000000000000 H4 H 0.066535820000 -0.209278380000 0.750864970000 1.000000000000 H5 H 0.235519310000 0.642290240000 0.978685660000 1.000000000000 H6 H 0.060216690000 0.429532280000 0.941851940000 1.000000000000 H7 H 0.865379680000 0.583649550000 0.867821210000 1.000000000000 H8 H 0.439633010000 -0.060876190000 0.737857100000 1.000000000000 H9 H 0.441551790000 0.747046330000 0.979127970000 1.000000000000 H10 H 0.499100330000 0.283747500000 0.832792150000 1.000000000000 H11 H -0.032855400000 -0.032407230000 0.818885310000 1.000000000000 #END data_mol9_opt_15-QR-15-10951-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 35.4466 _cell_length_b 3.9971 _cell_length_c 21.7327 _cell_angle_alpha 90.0 _cell_angle_beta 118.8733 _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 0.081604100000 0.616862880000 0.974012400000 1.000000000000 C2 C 0.257659690000 1.777234150000 1.381062470000 1.000000000000 C3 C 0.055826550000 0.681244390000 1.003268520000 1.000000000000 C4 C 0.228995320000 1.829959080000 1.405632180000 1.000000000000 C5 C 0.042760860000 1.191784850000 1.198767230000 1.000000000000 C6 C 0.059770530000 1.362734290000 1.260026340000 1.000000000000 C7 C 0.125065200000 0.731366780000 1.009232280000 1.000000000000 C8 C 0.242910380000 1.600523970000 1.317452030000 1.000000000000 C9 C 0.049712460000 0.939845160000 1.102322530000 1.000000000000 C10 C 0.135818120000 1.141508230000 1.162630630000 1.000000000000 C11 C 0.155532530000 1.753969720000 1.389751710000 1.000000000000 C12 C 0.068155040000 1.115977410000 1.165519780000 1.000000000000 C13 C 0.073138800000 0.860195080000 1.067809360000 1.000000000000 C14 C 0.186592120000 1.707282280000 1.366889960000 1.000000000000 C15 C 0.112709000000 1.222427170000 1.197564570000 1.000000000000 C16 C 0.103700120000 1.473446220000 1.293728560000 1.000000000000 C17 C 0.117228310000 0.964324080000 1.098995530000 1.000000000000 C18 C 0.130705850000 1.407233540000 1.264020530000 1.000000000000 C19 C 0.174435660000 1.531155520000 1.303003980000 1.000000000000 N1 N 0.142504380000 0.896659890000 1.068600190000 1.000000000000 N2 N 0.203511230000 1.482895060000 1.280073870000 1.000000000000 N3 N 0.116201880000 1.644092460000 1.355508430000 1.000000000000 H1 H 0.069737040000 0.481501570000 0.924928050000 1.000000000000 H2 H 0.290559060000 1.866733320000 1.409020150000 1.000000000000 H3 H 0.022522270000 0.598838080000 0.978292010000 1.000000000000 H4 H 0.238299580000 1.964068020000 1.454299020000 1.000000000000 H5 H 0.009495820000 1.108788060000 1.173583800000 1.000000000000 H6 H 0.041316510000 1.423513280000 1.286252960000 1.000000000000 H7 H 0.145769430000 0.680965050000 0.986211950000 1.000000000000 H8 H 0.264718410000 1.553948140000 1.296408020000 1.000000000000 H9 H 0.016250820000 0.863006260000 1.079463200000 1.000000000000 H10 H 0.169027520000 1.214865550000 1.184235560000 1.000000000000 H11 H 0.164759240000 1.888612190000 1.438565910000 1.000000000000 #END data_mol9_opt_33-QR-33-1006-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.2125 _cell_length_b 5.1585 _cell_length_c 14.6258 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.390516750000 0.327684530000 0.939225650000 1.000000000000 C2 C 0.745015980000 1.403913370000 0.693730570000 1.000000000000 C3 C 0.410340360000 0.484858240000 1.010237550000 1.000000000000 C4 C 0.760512860000 1.551960340000 0.769341110000 1.000000000000 C5 C 0.566147710000 1.205584280000 1.117379790000 1.000000000000 C6 C 0.618045670000 1.387957320000 1.102216070000 1.000000000000 C7 C 0.425336190000 0.362268810000 0.852852370000 1.000000000000 C8 C 0.691590500000 1.208044460000 0.702819440000 1.000000000000 C9 C 0.489376530000 0.848753140000 1.063388990000 1.000000000000 C10 C 0.550729120000 0.883570570000 0.888550130000 1.000000000000 C11 C 0.736757830000 1.649841290000 0.932321790000 1.000000000000 C12 C 0.543085440000 1.034573530000 1.045747820000 1.000000000000 C13 C 0.464976780000 0.677671310000 0.995750550000 1.000000000000 C14 C 0.722972720000 1.503111870000 0.851825170000 1.000000000000 C15 C 0.575515100000 1.055485740000 0.955622580000 1.000000000000 C16 C 0.651710160000 1.416177110000 1.014165330000 1.000000000000 C17 C 0.496635270000 0.696626750000 0.906340690000 1.000000000000 C18 C 0.631772110000 1.253985410000 0.940265680000 1.000000000000 C19 C 0.669704850000 1.300900180000 0.854821230000 1.000000000000 N1 N 0.475819950000 0.536437760000 0.836039080000 1.000000000000 N2 N 0.655595520000 1.157764000000 0.778915300000 1.000000000000 N3 N 0.703334160000 1.610142830000 1.009551260000 1.000000000000 H1 H 0.349151010000 0.178411590000 0.947237140000 1.000000000000 H2 H 0.772453950000 1.434271730000 0.628918510000 1.000000000000 H3 H 0.385281040000 0.465507290000 1.077216550000 1.000000000000 H4 H 0.801102070000 1.705852700000 0.766966010000 1.000000000000 H5 H 0.540930710000 1.185374220000 1.184193010000 1.000000000000 H6 H 0.636458960000 1.519717230000 1.155062260000 1.000000000000 H7 H 0.409797090000 0.237755300000 0.796000160000 1.000000000000 H8 H 0.677917030000 1.086897960000 0.644392650000 1.000000000000 H9 H 0.465999610000 0.837272500000 1.131560300000 1.000000000000 H10 H 0.573059060000 0.891097350000 0.820470520000 1.000000000000 H11 H 0.777444360000 1.804544030000 0.930165510000 1.000000000000 #END data_mol9_opt_19-QR-19-6086-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.3273 _cell_length_b 3.8262 _cell_length_c 11.4583 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.578451750000 0.110776690000 0.381885930000 1.000000000000 C2 C 0.765499420000 0.327322280000 1.001313760000 1.000000000000 C3 C 0.556834700000 -0.029176570000 0.474290990000 1.000000000000 C4 C 0.740929070000 0.183157780000 1.088109800000 1.000000000000 C5 C 0.557598700000 -0.318934730000 0.893753450000 1.000000000000 C6 C 0.577087240000 -0.323892790000 0.999008370000 1.000000000000 C7 C 0.620387360000 0.243852180000 0.400338680000 1.000000000000 C8 C 0.747925210000 0.343729150000 0.888253140000 1.000000000000 C9 C 0.557685730000 -0.174212570000 0.686121800000 1.000000000000 C10 C 0.640155740000 0.100789130000 0.703118700000 1.000000000000 C11 C 0.672861690000 -0.092921970000 1.147392800000 1.000000000000 C12 C 0.578611950000 -0.176260000000 0.793450270000 1.000000000000 C13 C 0.576818160000 -0.037571300000 0.585761590000 1.000000000000 C14 C 0.699725600000 0.059143120000 1.061205830000 1.000000000000 C15 C 0.621340010000 -0.035078990000 0.803951250000 1.000000000000 C16 C 0.619351850000 -0.187091090000 1.013745310000 1.000000000000 C17 C 0.619065490000 0.102919470000 0.595108580000 1.000000000000 C18 C 0.642069020000 -0.042649630000 0.918614320000 1.000000000000 C19 C 0.684498750000 0.086400170000 0.944352450000 1.000000000000 N1 N 0.640151300000 0.242205850000 0.500974280000 1.000000000000 N2 N 0.709551170000 0.230179930000 0.860409530000 1.000000000000 N3 N 0.634757660000 -0.210466460000 1.125807660000 1.000000000000 H1 H 0.564438610000 0.122493400000 0.295511160000 1.000000000000 H2 H 0.797332520000 0.425983900000 1.017827770000 1.000000000000 H3 H 0.524829860000 -0.133577810000 0.464304470000 1.000000000000 H4 H 0.752569020000 0.162503200000 1.177054100000 1.000000000000 H5 H 0.525616690000 -0.422978370000 0.883278020000 1.000000000000 H6 H 0.561949220000 -0.429890020000 1.076207020000 1.000000000000 H7 H 0.637780600000 0.355719350000 0.327115030000 1.000000000000 H8 H 0.766467700000 0.456057140000 0.817317320000 1.000000000000 H9 H 0.525674370000 -0.281777630000 0.680707490000 1.000000000000 H10 H 0.671855880000 0.208820880000 0.706251950000 1.000000000000 H11 H 0.684439150000 -0.113918070000 1.236776230000 1.000000000000 #END data_mol9_opt_14-QR-14-4617-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.0244 _cell_length_b 12.5878 _cell_length_c 32.2183 _cell_angle_alpha 90.0 _cell_angle_beta 154.4508 _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 0.242945510000 0.949426920000 0.134996140000 1.000000000000 C2 C -1.014684560000 0.318299950000 -0.204325610000 1.000000000000 C3 C 0.289210070000 0.936029320000 0.103607320000 1.000000000000 C4 C -0.953223870000 0.312889210000 -0.232571040000 1.000000000000 C5 C 0.030620350000 0.714107740000 -0.077585830000 1.000000000000 C6 C -0.126031330000 0.627018210000 -0.130668880000 1.000000000000 C7 C 0.033608490000 0.871341720000 0.110740200000 1.000000000000 C8 C -0.861674320000 0.406307640000 -0.148491750000 1.000000000000 C9 C 0.156750000000 0.823165880000 0.011986890000 1.000000000000 C10 C -0.243049870000 0.679738430000 -0.027364910000 1.000000000000 C11 C -0.669821160000 0.392904580000 -0.232100950000 1.000000000000 C12 C -0.007304270000 0.732575110000 -0.042422090000 1.000000000000 C13 C 0.127271470000 0.844778290000 0.047813500000 1.000000000000 C14 C -0.742832670000 0.394290340000 -0.205076980000 1.000000000000 C15 C -0.215354950000 0.657361150000 -0.063518360000 1.000000000000 C16 C -0.334654770000 0.550350510000 -0.153448440000 1.000000000000 C17 C -0.077985630000 0.770973520000 0.027366750000 1.000000000000 C18 C -0.383213520000 0.563261520000 -0.121068020000 1.000000000000 C19 C -0.598644080000 0.480469690000 -0.148527030000 1.000000000000 N1 N -0.120665520000 0.786144670000 0.059712420000 1.000000000000 N2 N -0.664042840000 0.483585900000 -0.121684990000 1.000000000000 N3 N -0.476695060000 0.466391580000 -0.207985830000 1.000000000000 H1 H 0.361383030000 1.017744470000 0.177639070000 1.000000000000 H2 H -1.174504310000 0.257644990000 -0.223699830000 1.000000000000 H3 H 0.446467440000 0.993469720000 0.120349390000 1.000000000000 H4 H -1.063128780000 0.247203210000 -0.275618140000 1.000000000000 H5 H 0.188130030000 0.771761750000 -0.060629490000 1.000000000000 H6 H -0.101944020000 0.611138920000 -0.158176450000 1.000000000000 H7 H -0.004345890000 0.881533660000 0.135501430000 1.000000000000 H8 H -0.904496420000 0.413223250000 -0.124782210000 1.000000000000 H9 H 0.311212410000 0.878216280000 0.026750620000 1.000000000000 H10 H -0.394614750000 0.626391400000 -0.041016020000 1.000000000000 H11 H -0.779880650000 0.327108070000 -0.275348870000 1.000000000000 #END data_mol9_opt_14-QR-14-7444-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2028 _cell_length_b 18.6971 _cell_length_c 9.348 _cell_angle_alpha 90.0 _cell_angle_beta 140.261 _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 0.167423960000 0.185789000000 0.533853570000 1.000000000000 C2 C 0.184975840000 0.006574440000 1.472649570000 1.000000000000 C3 C 0.331283030000 0.197750390000 0.744021080000 1.000000000000 C4 C 0.352607230000 0.020729080000 1.675693230000 1.000000000000 C5 C 0.752982500000 0.174471020000 1.557729170000 1.000000000000 C6 C 0.795917540000 0.153429010000 1.734468140000 1.000000000000 C7 C 0.049535180000 0.152009020000 0.510304950000 1.000000000000 C8 C 0.127966010000 0.026669210000 1.278161970000 1.000000000000 C9 C 0.542754720000 0.185693730000 1.154351310000 1.000000000000 C10 C 0.291418990000 0.120335120000 1.070595820000 1.000000000000 C11 C 0.634027150000 0.070320250000 1.886844590000 1.000000000000 C12 C 0.583156890000 0.163541390000 1.333205300000 1.000000000000 C13 C 0.378958060000 0.176145780000 0.932290350000 1.000000000000 C14 C 0.459516130000 0.054273060000 1.681670230000 1.000000000000 C15 C 0.454662050000 0.129609910000 1.293125680000 1.000000000000 C16 C 0.673200550000 0.119594540000 1.703237490000 1.000000000000 C17 C 0.250847300000 0.142617870000 0.890615960000 1.000000000000 C18 C 0.503101580000 0.107161470000 1.486453490000 1.000000000000 C19 C 0.391024410000 0.072730690000 1.476483740000 1.000000000000 N1 N 0.086971210000 0.131169860000 0.677846330000 1.000000000000 N2 N 0.224714450000 0.058059180000 1.278313440000 1.000000000000 N3 N 0.736270970000 0.101271820000 1.898879550000 1.000000000000 H1 H 0.125683920000 0.201361710000 0.385868830000 1.000000000000 H2 H 0.098070410000 -0.019085270000 1.459758890000 1.000000000000 H3 H 0.425395810000 0.223306250000 0.769947190000 1.000000000000 H4 H 0.404584610000 0.006656600000 1.831818120000 1.000000000000 H5 H 0.846531580000 0.200047640000 1.582685240000 1.000000000000 H6 H 0.923237690000 0.160991000000 1.905767640000 1.000000000000 H7 H -0.081171800000 0.142315190000 0.343381530000 1.000000000000 H8 H -0.004014540000 0.016330720000 1.114425690000 1.000000000000 H9 H 0.641508790000 0.210998460000 1.189159160000 1.000000000000 H10 H 0.191374730000 0.095404880000 1.031805540000 1.000000000000 H11 H 0.686637550000 0.056237520000 2.043876270000 1.000000000000 #END data_mol9_opt_14-QR-14-963-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3978 _cell_length_b 24.7366 _cell_length_c 22.6986 _cell_angle_alpha 90.0 _cell_angle_beta 16.6084 _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 0.524248190000 0.711565400000 0.308137260000 1.000000000000 C2 C 0.654668850000 1.084912610000 0.257710820000 1.000000000000 C3 C 0.715026180000 0.725038520000 0.295271050000 1.000000000000 C4 C 0.845269130000 1.093971360000 0.246318720000 1.000000000000 C5 C 1.236476590000 0.870544900000 0.248375110000 1.000000000000 C6 C 1.299577590000 0.923521230000 0.239028880000 1.000000000000 C7 C 0.402118370000 0.753694120000 0.310631620000 1.000000000000 C8 C 0.576218130000 1.030860580000 0.267785070000 1.000000000000 C9 C 0.977263260000 0.798910550000 0.271462750000 1.000000000000 C10 C 0.713218870000 0.875095250000 0.278446680000 1.000000000000 C11 C 1.151647070000 1.056446470000 0.233427650000 1.000000000000 C12 C 1.038996230000 0.853816540000 0.261690400000 1.000000000000 C13 C 0.785479950000 0.780567730000 0.284835450000 1.000000000000 C14 C 0.953326680000 1.049560130000 0.245186880000 1.000000000000 C15 C 0.904495500000 0.893871220000 0.265055660000 1.000000000000 C16 C 1.171680380000 0.964647100000 0.241970250000 1.000000000000 C17 C 0.650921110000 0.819817370000 0.288374140000 1.000000000000 C18 C 0.975640590000 0.951147190000 0.254589910000 1.000000000000 C19 C 0.861951840000 0.996200520000 0.255961320000 1.000000000000 N1 N 0.459858880000 0.805293660000 0.301363460000 1.000000000000 N2 N 0.673362990000 0.988536700000 0.267046560000 1.000000000000 N3 N 1.256577100000 1.016503260000 0.231707980000 1.000000000000 H1 H 0.464417960000 0.669794000000 0.316432980000 1.000000000000 H2 H 0.566049500000 1.117746440000 0.258994510000 1.000000000000 H3 H 0.813326960000 0.694301250000 0.292917440000 1.000000000000 H4 H 0.914775140000 1.134627620000 0.238079190000 1.000000000000 H5 H 1.334186110000 0.839657070000 0.246044830000 1.000000000000 H6 H 1.447653460000 0.937282660000 0.229007630000 1.000000000000 H7 H 0.249953510000 0.743243280000 0.320881980000 1.000000000000 H8 H 0.425992640000 1.022143000000 0.276852120000 1.000000000000 H9 H 1.081226490000 0.769747520000 0.268621420000 1.000000000000 H10 H 0.607546710000 0.903204420000 0.281487740000 1.000000000000 H11 H 1.221631520000 1.097204550000 0.225230670000 1.000000000000 #END data_mol9_opt_14-QR-14-484-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3462 _cell_length_b 5.519 _cell_length_c 31.8457 _cell_angle_alpha 90.0 _cell_angle_beta 70.5318 _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 0.743792710000 0.768526000000 0.024117840000 1.000000000000 C2 C 0.521352940000 -0.563583570000 0.210548270000 1.000000000000 C3 C 0.573567480000 0.729145850000 0.034030560000 1.000000000000 C4 C 0.349888600000 -0.586173770000 0.218517700000 1.000000000000 C5 C 0.074690290000 0.232669610000 0.114917010000 1.000000000000 C6 C 0.002977990000 0.046196850000 0.142247130000 1.000000000000 C7 C 0.837812480000 0.611878690000 0.042827370000 1.000000000000 C8 C 0.607614740000 -0.374283800000 0.182348790000 1.000000000000 C9 C 0.322883800000 0.476822920000 0.075016290000 1.000000000000 C10 C 0.530807010000 0.191435420000 0.108088510000 1.000000000000 C11 C 0.090934820000 -0.436334590000 0.205497970000 1.000000000000 C12 C 0.252603230000 0.283077900000 0.103203980000 1.000000000000 C13 C 0.495711050000 0.533498880000 0.062656580000 1.000000000000 C14 C 0.268056660000 -0.421731760000 0.198507160000 1.000000000000 C15 C 0.358292120000 0.133184360000 0.120653550000 1.000000000000 C16 C 0.102345320000 -0.107135510000 0.160360680000 1.000000000000 C17 C 0.601467250000 0.386567430000 0.079727290000 1.000000000000 C18 C 0.278735690000 -0.068477000000 0.150205390000 1.000000000000 C19 C 0.365348930000 -0.235505290000 0.170431060000 1.000000000000 N1 N 0.772285020000 0.429685840000 0.069287940000 1.000000000000 N2 N 0.534731700000 -0.217849460000 0.163177340000 1.000000000000 N3 N 0.011261780000 -0.288320810000 0.187573160000 1.000000000000 H1 H 0.808203040000 0.915421460000 0.002477140000 1.000000000000 H2 H 0.589662760000 -0.685638340000 0.225175200000 1.000000000000 H3 H 0.496921680000 0.843878120000 0.020540400000 1.000000000000 H4 H 0.275962640000 -0.728108270000 0.239898550000 1.000000000000 H5 H -0.001315250000 0.347884430000 0.101335280000 1.000000000000 H6 H -0.131066080000 0.004137360000 0.151656160000 1.000000000000 H7 H 0.973436840000 0.642252140000 0.035072150000 1.000000000000 H8 H 0.743475250000 -0.350917610000 0.175266230000 1.000000000000 H9 H 0.240764080000 0.586206010000 0.062406790000 1.000000000000 H10 H 0.614785440000 0.085727260000 0.120143330000 1.000000000000 H11 H 0.016331270000 -0.578527590000 0.226957720000 1.000000000000 #END data_mol9_opt_14-QR-14-829-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.3448 _cell_length_b 3.6864 _cell_length_c 24.1206 _cell_angle_alpha 90.0 _cell_angle_beta 110.9286 _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 0.835104830000 0.457308420000 0.022130090000 1.000000000000 C2 C 0.494062520000 0.699902480000 -0.374771970000 1.000000000000 C3 C 0.889112970000 0.353865220000 -0.007101320000 1.000000000000 C4 C 0.553774320000 0.592905990000 -0.399634210000 1.000000000000 C5 C 0.924785570000 0.164736500000 -0.199650140000 1.000000000000 C6 C 0.892850850000 0.172335190000 -0.259643860000 1.000000000000 C7 C 0.747924230000 0.567207590000 -0.011705800000 1.000000000000 C8 C 0.521264720000 0.700589870000 -0.312366510000 1.000000000000 C9 C 0.906150470000 0.259331410000 -0.104623080000 1.000000000000 C10 C 0.732990890000 0.484098980000 -0.162330670000 1.000000000000 C11 C 0.703161580000 0.376023100000 -0.385564680000 1.000000000000 C12 C 0.871370900000 0.269374120000 -0.166440480000 1.000000000000 C13 C 0.856702810000 0.359175010000 -0.070245920000 1.000000000000 C14 C 0.638637700000 0.489566450000 -0.362367730000 1.000000000000 C15 C 0.781809730000 0.384933740000 -0.197115840000 1.000000000000 C16 C 0.804643300000 0.284847680000 -0.291977340000 1.000000000000 C17 C 0.768052870000 0.474088190000 -0.100100760000 1.000000000000 C18 C 0.748093140000 0.391359880000 -0.262170990000 1.000000000000 C19 C 0.660529990000 0.498644340000 -0.299646170000 1.000000000000 N1 N 0.715016790000 0.576796850000 -0.069756020000 1.000000000000 N2 N 0.600052600000 0.605624210000 -0.276382740000 1.000000000000 N3 N 0.781948010000 0.278376030000 -0.352613720000 1.000000000000 H1 H 0.857099720000 0.457439460000 0.070168530000 1.000000000000 H2 H 0.428121920000 0.781557160000 -0.401608100000 1.000000000000 H3 H 0.956012090000 0.268140050000 0.016846080000 1.000000000000 H4 H 0.537007130000 0.586053390000 -0.447406090000 1.000000000000 H5 H 0.991594440000 0.079234140000 -0.175493040000 1.000000000000 H6 H 0.931764480000 0.094937940000 -0.285829000000 1.000000000000 H7 H 0.704567900000 0.649971360000 0.011298580000 1.000000000000 H8 H 0.475725280000 0.783550570000 -0.291117080000 1.000000000000 H9 H 0.973468780000 0.171550470000 -0.082765210000 1.000000000000 H10 H 0.666129930000 0.572000420000 -0.182955810000 1.000000000000 H11 H 0.686561340000 0.368981480000 -0.433498750000 1.000000000000 #END data_mol9_opt_2-QR-2-6731-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3518 _cell_length_b 12.8855 _cell_length_c 15.8668 _cell_angle_alpha 44.0918 _cell_angle_beta 91.6422 _cell_angle_gamma 52.3683 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 0.183531080000 0.526685720000 0.497169640000 1.000000000000 C2 C -0.358845780000 2.139046910000 -0.462010090000 1.000000000000 C3 C -0.100747390000 0.847885950000 0.293520560000 1.000000000000 C4 C -0.642546700000 2.446939900000 -0.658486770000 1.000000000000 C5 C -0.984464080000 2.144287320000 -0.509962900000 1.000000000000 C6 C -1.126719800000 2.437932340000 -0.687972650000 1.000000000000 C7 C 0.316761820000 0.515432280000 0.513067680000 1.000000000000 C8 C -0.192481640000 1.818367810000 -0.266698270000 1.000000000000 C9 C -0.545246480000 1.501933520000 -0.111678190000 1.000000000000 C10 C -0.242507980000 1.420174990000 -0.043418260000 1.000000000000 C11 C -1.046626360000 2.740502960000 -0.855392270000 1.000000000000 C12 C -0.686235890000 1.799880820000 -0.291914480000 1.000000000000 C13 C -0.254437030000 1.160247390000 0.104185490000 1.000000000000 C14 C -0.754657550000 2.430634280000 -0.657274310000 1.000000000000 C15 C -0.533015170000 1.762806140000 -0.259800430000 1.000000000000 C16 C -0.984285110000 2.414650790000 -0.664546430000 1.000000000000 C17 C -0.100680780000 1.120322620000 0.137926980000 1.000000000000 C18 C -0.690213110000 2.083666720000 -0.454340190000 1.000000000000 C19 C -0.570618410000 2.094383400000 -0.451817770000 1.000000000000 N1 N 0.185062470000 0.794646920000 0.344242300000 1.000000000000 N2 N -0.290998640000 1.794557390000 -0.260224030000 1.000000000000 N3 N -1.157491560000 2.735817360000 -0.860597160000 1.000000000000 H1 H 0.308699360000 0.282217180000 0.645679500000 1.000000000000 H2 H -0.263249970000 2.138475440000 -0.454756760000 1.000000000000 H3 H -0.211082240000 0.869141330000 0.273531670000 1.000000000000 H4 H -0.782457320000 2.702828730000 -0.814812430000 1.000000000000 H5 H -1.093696210000 2.164015370000 -0.528987090000 1.000000000000 H6 H -1.351918170000 2.701244150000 -0.854525970000 1.000000000000 H7 H 0.543131080000 0.260460040000 0.674766180000 1.000000000000 H8 H 0.033005670000 1.569292670000 -0.108006610000 1.000000000000 H9 H -0.665256800000 1.537327580000 -0.140442730000 1.000000000000 H10 H -0.118969060000 1.378245770000 -0.010660330000 1.000000000000 H11 H -1.187650440000 2.997787300000 -1.012634150000 1.000000000000 #END data_mol9_opt_19-QR-19-4645-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9684 _cell_length_b 12.4348 _cell_length_c 27.367 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.274232450000 0.934840510000 0.605523560000 1.000000000000 C2 C -0.543114740000 0.303251120000 0.738264230000 1.000000000000 C3 C 0.361626670000 0.857726530000 0.572300730000 1.000000000000 C4 C -0.444972600000 0.232465250000 0.702473490000 1.000000000000 C5 C 0.338886910000 0.473643210000 0.527367300000 1.000000000000 C6 C 0.251031400000 0.370651520000 0.536749570000 1.000000000000 C7 C 0.096049730000 0.903475800000 0.648413560000 1.000000000000 C8 C -0.462383330000 0.412670810000 0.731788420000 1.000000000000 C9 C 0.348477890000 0.663575180000 0.550109860000 1.000000000000 C10 C -0.000895800000 0.619534080000 0.636562210000 1.000000000000 C11 C -0.161881870000 0.201896360000 0.623106830000 1.000000000000 C12 C 0.255047210000 0.558136900000 0.560810590000 1.000000000000 C13 C 0.272155720000 0.748809030000 0.581541660000 1.000000000000 C14 C -0.270069290000 0.271361000000 0.661284170000 1.000000000000 C15 C 0.074065000000 0.533758680000 0.605418010000 1.000000000000 C16 C 0.071638790000 0.342572520000 0.580397210000 1.000000000000 C17 C 0.093094520000 0.725667280000 0.625758770000 1.000000000000 C18 C -0.019129260000 0.421699700000 0.615105350000 1.000000000000 C19 C -0.199121760000 0.383443660000 0.657735210000 1.000000000000 N1 N 0.008049000000 0.804545070000 0.658601560000 1.000000000000 N2 N -0.299366900000 0.451446390000 0.693731500000 1.000000000000 N3 N 0.000232570000 0.234805380000 0.584661020000 1.000000000000 H1 H 0.337253900000 1.018736390000 0.599937790000 1.000000000000 H2 H -0.677924810000 0.277099090000 0.770553320000 1.000000000000 H3 H 0.497408230000 0.877916760000 0.539120570000 1.000000000000 H4 H -0.499110710000 0.147128420000 0.705228860000 1.000000000000 H5 H 0.474652840000 0.494267800000 0.494265410000 1.000000000000 H6 H 0.310986750000 0.305280580000 0.512116240000 1.000000000000 H7 H 0.025637730000 0.964495480000 0.675021690000 1.000000000000 H8 H -0.535957590000 0.471041610000 0.759393310000 1.000000000000 H9 H 0.484031470000 0.679587750000 0.516423640000 1.000000000000 H10 H -0.134989770000 0.605712900000 0.670164330000 1.000000000000 H11 H -0.215945100000 0.116194140000 0.625745920000 1.000000000000 #END data_mol9_opt_33-QR-33-208-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.0831 _cell_length_b 15.2251 _cell_length_c 4.201 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.955401120000 0.383478120000 0.777271220000 1.000000000000 C2 C 1.110879530000 -0.068918650000 2.019023370000 1.000000000000 C3 C 1.019283600000 0.398227530000 0.787995000000 1.000000000000 C4 C 1.174290320000 -0.048369650000 2.012823940000 1.000000000000 C5 C 1.227944510000 0.300671450000 1.184286840000 1.000000000000 C6 C 1.264419140000 0.244032020000 1.351368390000 1.000000000000 C7 C 0.930148550000 0.309589100000 0.942335800000 1.000000000000 C8 C 1.068967560000 -0.013547640000 1.851743120000 1.000000000000 C9 C 1.124291300000 0.348247840000 0.989953030000 1.000000000000 C10 C 1.065011300000 0.207394810000 1.296552580000 1.000000000000 C11 C 1.259703280000 0.050690890000 1.827395180000 1.000000000000 C12 C 1.160649110000 0.288862530000 1.164422170000 1.000000000000 C13 C 1.058491080000 0.339489870000 0.963133420000 1.000000000000 C14 C 1.194695790000 0.026129980000 1.842047000000 1.000000000000 C15 C 1.130786940000 0.215518280000 1.324931100000 1.000000000000 C16 C 1.237042670000 0.170451170000 1.514110730000 1.000000000000 C17 C 1.028439900000 0.267176480000 1.120762060000 1.000000000000 C18 C 1.170953570000 0.154726500000 1.505427040000 1.000000000000 C19 C 1.148960840000 0.078465960000 1.679456620000 1.000000000000 N1 N 0.964132240000 0.253710710000 1.106557640000 1.000000000000 N2 N 1.086580870000 0.056474720000 1.690074400000 1.000000000000 N3 N 1.280243850000 0.118932500000 1.672883200000 1.000000000000 H1 H 0.923807300000 0.426531370000 0.646693170000 1.000000000000 H2 H 1.092989250000 -0.125471960000 2.147028890000 1.000000000000 H3 H 1.040599240000 0.453675570000 0.665853740000 1.000000000000 H4 H 1.209064800000 -0.088273800000 2.136804320000 1.000000000000 H5 H 1.249000360000 0.356205240000 1.061803670000 1.000000000000 H6 H 1.315353060000 0.251363340000 1.370180570000 1.000000000000 H7 H 0.879308050000 0.297454930000 0.934737980000 1.000000000000 H8 H 1.018414230000 -0.027761340000 1.851472380000 1.000000000000 H9 H 1.147891440000 0.402648760000 0.872052070000 1.000000000000 H10 H 1.040530640000 0.154041800000 1.411240170000 1.000000000000 H11 H 1.294739770000 0.010756540000 1.951461500000 1.000000000000 #END data_mol9_opt_14-QR-14-4819-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7922 _cell_length_b 17.2205 _cell_length_c 20.5559 _cell_angle_alpha 90.0 _cell_angle_beta 81.4671 _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 0.717764150000 0.885794450000 0.936566060000 1.000000000000 C2 C 1.348938950000 0.422400110000 1.114591810000 1.000000000000 C3 C 0.776230350000 0.905161140000 0.998527350000 1.000000000000 C4 C 1.402619070000 0.448158920000 1.175584160000 1.000000000000 C5 C 1.114240340000 0.816310070000 1.208905670000 1.000000000000 C6 C 1.213504420000 0.759514540000 1.247823950000 1.000000000000 C7 C 0.762891010000 0.807003600000 0.915855850000 1.000000000000 C8 C 1.244212990000 0.477419440000 1.070458560000 1.000000000000 C9 C 0.946982540000 0.859467880000 1.104476170000 1.000000000000 C10 C 1.020077160000 0.708546410000 1.054065170000 1.000000000000 C11 C 1.402995500000 0.557381470000 1.253813830000 1.000000000000 C12 C 1.048395060000 0.799687280000 1.143487160000 1.000000000000 C13 C 0.880140310000 0.846206020000 1.040316970000 1.000000000000 C14 C 1.351757610000 0.527388050000 1.191446100000 1.000000000000 C15 C 1.087528280000 0.721143770000 1.118235380000 1.000000000000 C16 C 1.255871620000 0.680910960000 1.225011090000 1.000000000000 C17 C 0.918151670000 0.768757690000 1.014807150000 1.000000000000 C18 C 1.194937240000 0.660178750000 1.161042200000 1.000000000000 C19 C 1.245707410000 0.579002520000 1.143722540000 1.000000000000 N1 N 0.857890330000 0.750701660000 0.952359080000 1.000000000000 N2 N 1.194607440000 0.551789050000 1.083829010000 1.000000000000 N3 N 1.358126720000 0.629977990000 1.270207300000 1.000000000000 H1 H 0.638389210000 0.928844970000 0.903121450000 1.000000000000 H2 H 1.384687020000 0.362083230000 1.100204650000 1.000000000000 H3 H 0.745099660000 0.964438720000 1.016391060000 1.000000000000 H4 H 1.483306500000 0.408784950000 1.211883630000 1.000000000000 H5 H 1.082678800000 0.875650450000 1.226514800000 1.000000000000 H6 H 1.265111900000 0.770453420000 1.297407920000 1.000000000000 H7 H 0.716793260000 0.791184980000 0.866562200000 1.000000000000 H8 H 1.199109960000 0.459119890000 1.021728270000 1.000000000000 H9 H 0.919565390000 0.917802350000 1.124638080000 1.000000000000 H10 H 1.045399560000 0.651244900000 1.032983680000 1.000000000000 H11 H 1.484148040000 0.518022900000 1.290356810000 1.000000000000 #END data_mol9_opt_14-QR-14-222-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.9527 _cell_length_b 9.1661 _cell_length_c 20.5203 _cell_angle_alpha 90.0 _cell_angle_beta 65.6397 _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 0.361645390000 0.853540690000 0.310228210000 1.000000000000 C2 C 0.186291130000 1.791517480000 0.491327100000 1.000000000000 C3 C 0.534348300000 0.898762180000 0.300134920000 1.000000000000 C4 C 0.365007200000 1.825594700000 0.479061540000 1.000000000000 C5 C 0.920727920000 1.292988190000 0.328723430000 1.000000000000 C6 C 0.940004160000 1.428743190000 0.350478530000 1.000000000000 C7 C 0.210355100000 0.951010080000 0.342898820000 1.000000000000 C8 C 0.152273760000 1.652188610000 0.470359370000 1.000000000000 C9 C 0.727700380000 1.098775010000 0.314858180000 1.000000000000 C10 C 0.412308380000 1.272410110000 0.377789970000 1.000000000000 C11 C 0.692790020000 1.750701490000 0.432403350000 1.000000000000 C12 C 0.743319890000 1.239294250000 0.337704620000 1.000000000000 C13 C 0.557652990000 1.041377460000 0.322516720000 1.000000000000 C14 C 0.505326070000 1.721541410000 0.446495320000 1.000000000000 C15 C 0.581522270000 1.330855550000 0.370400440000 1.000000000000 C16 C 0.783945320000 1.523363430000 0.383145860000 1.000000000000 C17 C 0.396661720000 1.130918690000 0.354809490000 1.000000000000 C18 C 0.604661570000 1.477834080000 0.393642250000 1.000000000000 C19 C 0.458348750000 1.583145720000 0.427041200000 1.000000000000 N1 N 0.224493900000 1.083064820000 0.364384470000 1.000000000000 N2 N 0.280367370000 1.552670200000 0.439844550000 1.000000000000 N3 N 0.825779720000 1.657624450000 0.402398500000 1.000000000000 H1 H 0.337650910000 0.745836220000 0.294006020000 1.000000000000 H2 H 0.073955210000 1.867922100000 0.516177240000 1.000000000000 H3 H 0.653609980000 0.828208380000 0.275477800000 1.000000000000 H4 H 0.400588360000 1.931040710000 0.493890990000 1.000000000000 H5 H 1.039462630000 1.222027350000 0.304038670000 1.000000000000 H6 H 1.072327670000 1.472023900000 0.344382770000 1.000000000000 H7 H 0.072429310000 0.915673920000 0.351103820000 1.000000000000 H8 H 0.012433620000 1.621413030000 0.479203410000 1.000000000000 H9 H 0.851219590000 1.032484650000 0.290510470000 1.000000000000 H10 H 0.287933220000 1.335974070000 0.401744200000 1.000000000000 H11 H 0.728975810000 1.856418530000 0.447250430000 1.000000000000 #END data_mol9_opt_4-QR-4-563-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.8629 _cell_length_b 3.7961 _cell_length_c 11.4726 _cell_angle_alpha 90.0 _cell_angle_beta 76.9113 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.147629380000 0.323915210000 0.808744980000 1.000000000000 C2 C 0.519634600000 1.240828180000 1.245230480000 1.000000000000 C3 C 0.102927670000 0.295629700000 0.925057310000 1.000000000000 C4 C 0.469013410000 1.202033270000 1.358627520000 1.000000000000 C5 C 0.100100030000 0.498318940000 1.350608980000 1.000000000000 C6 C 0.138433840000 0.614087810000 1.437363310000 1.000000000000 C7 C 0.232286900000 0.472567430000 0.784135710000 1.000000000000 C8 C 0.485256260000 1.127106830000 1.148644320000 1.000000000000 C9 C 0.102441340000 0.399235990000 1.139522650000 1.000000000000 C10 C 0.269128990000 0.682226700000 1.071536820000 1.000000000000 C11 C 0.330669570000 1.005315950000 1.489004980000 1.000000000000 C12 C 0.143663180000 0.520183740000 1.226978360000 1.000000000000 C13 C 0.142199010000 0.415242750000 1.017720230000 1.000000000000 C14 C 0.385924640000 1.052371050000 1.373812590000 1.000000000000 C15 C 0.230007220000 0.667501690000 1.193491790000 1.000000000000 C16 C 0.223795790000 0.762055710000 1.408638200000 1.000000000000 C17 C 0.227582200000 0.560573560000 0.983535670000 1.000000000000 C18 C 0.270753240000 0.791549620000 1.288571960000 1.000000000000 C19 C 0.356335340000 0.944702800000 1.270939470000 1.000000000000 N1 N 0.271227080000 0.586240300000 0.866018010000 1.000000000000 N2 N 0.407902240000 0.986398030000 1.159953000000 1.000000000000 N3 N 0.253797250000 0.867959010000 1.506466710000 1.000000000000 H1 H 0.120176320000 0.236223370000 0.735410770000 1.000000000000 H2 H 0.583872240000 1.354297110000 1.229173050000 1.000000000000 H3 H 0.038275170000 0.184149670000 0.948000440000 1.000000000000 H4 H 0.491636620000 1.284076700000 1.436889090000 1.000000000000 H5 H 0.035498890000 0.386623200000 1.373039380000 1.000000000000 H6 H 0.106999040000 0.600908200000 1.531419550000 1.000000000000 H7 H 0.268242420000 0.495905350000 0.691688970000 1.000000000000 H8 H 0.523515490000 1.153552000000 1.057576330000 1.000000000000 H9 H 0.037727910000 0.289959020000 1.167113960000 1.000000000000 H10 H 0.333236580000 0.789339620000 1.041953870000 1.000000000000 H11 H 0.353161560000 1.087530670000 1.567754880000 1.000000000000 #END data_mol9_opt_14-QR-14-2947-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4609 _cell_length_b 3.666 _cell_length_c 23.8789 _cell_angle_alpha 90.0 _cell_angle_beta 71.2807 _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 0.157706050000 0.720904900000 0.648607100000 1.000000000000 C2 C 0.505643210000 1.322227200000 0.871037070000 1.000000000000 C3 C 0.106104680000 0.677975560000 0.705792640000 1.000000000000 C4 C 0.448319120000 1.272607150000 0.926714450000 1.000000000000 C5 C 0.078611090000 0.749516110000 0.917368480000 1.000000000000 C6 C 0.112063560000 0.819776830000 0.961074400000 1.000000000000 C7 C 0.244080550000 0.836346580000 0.637600380000 1.000000000000 C8 C 0.476714840000 1.255149730000 0.822491130000 1.000000000000 C9 C 0.093183410000 0.715025610000 0.812430020000 1.000000000000 C10 C 0.264379960000 0.938704030000 0.781043920000 1.000000000000 C11 C 0.301993100000 1.102137500000 0.989563910000 1.000000000000 C12 C 0.129478730000 0.788836560000 0.856518420000 1.000000000000 C13 C 0.140137090000 0.749767660000 0.752439800000 1.000000000000 C14 C 0.364078690000 1.158347950000 0.933065500000 1.000000000000 C15 C 0.218055510000 0.904889220000 0.841119250000 1.000000000000 C16 C 0.199383170000 0.935475490000 0.948031110000 1.000000000000 C17 C 0.227794170000 0.864518810000 0.736681850000 1.000000000000 C18 C 0.253437800000 0.979662650000 0.888995740000 1.000000000000 C19 C 0.340320920000 1.096970000000 0.881463320000 1.000000000000 N1 N 0.278404370000 0.905714400000 0.678881260000 1.000000000000 N2 N 0.398452670000 1.148281330000 0.826997460000 1.000000000000 N3 N 0.223844990000 0.996458380000 0.997129690000 1.000000000000 H1 H 0.134413560000 0.669310160000 0.611743990000 1.000000000000 H2 H 0.571018530000 1.409666630000 0.863978300000 1.000000000000 H3 H 0.039900910000 0.590566620000 0.716261900000 1.000000000000 H4 H 0.466504550000 1.319378350000 0.965971860000 1.000000000000 H5 H 0.012487140000 0.662024790000 0.927582720000 1.000000000000 H6 H 0.075082290000 0.792498150000 1.007395760000 1.000000000000 H7 H 0.285522560000 0.871119150000 0.592155280000 1.000000000000 H8 H 0.520345110000 1.291440270000 0.777740250000 1.000000000000 H9 H 0.026650200000 0.628402880000 0.825210420000 1.000000000000 H10 H 0.330419720000 1.024074410000 0.767263800000 1.000000000000 H11 H 0.320022620000 1.148995790000 1.029064560000 1.000000000000 #END data_mol9_opt_14-QR-14-729-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4934 _cell_length_b 3.5524 _cell_length_c 23.6267 _cell_angle_alpha 90.0 _cell_angle_beta 105.5481 _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 0.621834940000 0.236497630000 0.783335790000 1.000000000000 C2 C 1.049934290000 0.258374460000 1.128167370000 1.000000000000 C3 C 0.580980480000 0.238719250000 0.826568520000 1.000000000000 C4 C 1.002720390000 0.262434420000 1.168012400000 1.000000000000 C5 C 0.604777810000 0.252382600000 1.039170240000 1.000000000000 C6 C 0.651607960000 0.256823420000 1.095700070000 1.000000000000 C7 C 0.711494670000 0.238044330000 0.799632420000 1.000000000000 C8 C 1.006684240000 0.253089010000 1.068018200000 1.000000000000 C9 C 0.593954480000 0.245314680000 0.934019250000 1.000000000000 C10 C 0.769245070000 0.247581930000 0.956299810000 1.000000000000 C11 C 0.862089150000 0.264886840000 1.186705260000 1.000000000000 C12 C 0.643879820000 0.249228960000 0.991854810000 1.000000000000 C13 C 0.629115990000 0.242573880000 0.886350750000 1.000000000000 C14 C 0.914214680000 0.261230930000 1.147539740000 1.000000000000 C15 C 0.734778320000 0.250345500000 1.004260040000 1.000000000000 C16 C 0.741766170000 0.258247850000 1.110169260000 1.000000000000 C17 C 0.718951950000 0.243814570000 0.898087050000 1.000000000000 C18 C 0.784697870000 0.254761350000 1.065770890000 1.000000000000 C19 C 0.875731350000 0.255910970000 1.085857410000 1.000000000000 N1 N 0.758589510000 0.241501860000 0.853890980000 1.000000000000 N2 N 0.924109350000 0.251883650000 1.047539430000 1.000000000000 N3 N 0.780367760000 0.263337470000 1.169456540000 1.000000000000 H1 H 0.587655700000 0.233632560000 0.737254000000 1.000000000000 H2 H 1.118075580000 0.259041600000 1.141823870000 1.000000000000 H3 H 0.512771080000 0.237687890000 0.816205670000 1.000000000000 H4 H 1.032110980000 0.266406390000 1.214973030000 1.000000000000 H5 H 0.536585500000 0.251275220000 1.028565180000 1.000000000000 H6 H 0.623719450000 0.259478520000 1.132282460000 1.000000000000 H7 H 0.744429830000 0.236336790000 0.765416310000 1.000000000000 H8 H 1.042006070000 0.249600100000 1.035202870000 1.000000000000 H9 H 0.525976980000 0.244476770000 0.925970100000 1.000000000000 H10 H 0.836440380000 0.248299450000 0.963143000000 1.000000000000 H11 H 0.891386250000 0.269047930000 1.233873150000 1.000000000000 #END data_mol9_opt_14-QR-14-6195-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7531 _cell_length_b 28.1975 _cell_length_c 12.6552 _cell_angle_alpha 90.0 _cell_angle_beta 90.5888 _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 0.854293860000 0.887270540000 0.983504150000 1.000000000000 C2 C 0.638017750000 0.973884400000 0.281512500000 1.000000000000 C3 C 0.713361250000 0.848093240000 0.935249370000 1.000000000000 C4 C 0.498414650000 0.932626480000 0.240956670000 1.000000000000 C5 C 0.292175120000 0.774313080000 0.603369530000 1.000000000000 C6 C 0.229460630000 0.776109320000 0.498060260000 1.000000000000 C7 C 0.927782320000 0.928108880000 0.921121570000 1.000000000000 C8 C 0.712149070000 0.975481230000 0.390827310000 1.000000000000 C9 C 0.501355430000 0.811318900000 0.767132080000 1.000000000000 C10 C 0.665173320000 0.895059270000 0.659681840000 1.000000000000 C11 C 0.291306520000 0.850502230000 0.271701470000 1.000000000000 C12 C 0.439059380000 0.814250250000 0.658575580000 1.000000000000 C13 C 0.644640000000 0.849293820000 0.824507130000 1.000000000000 C14 C 0.435676350000 0.894069480000 0.309146080000 1.000000000000 C15 C 0.522108310000 0.857333560000 0.601572890000 1.000000000000 C16 C 0.307408390000 0.817954390000 0.438235140000 1.000000000000 C17 C 0.727975210000 0.892078970000 0.768955420000 1.000000000000 C18 C 0.452261880000 0.858757030000 0.487441190000 1.000000000000 C19 C 0.518823220000 0.898810820000 0.418775410000 1.000000000000 N1 N 0.869460810000 0.931004520000 0.819181660000 1.000000000000 N2 N 0.656535120000 0.940067600000 0.456533260000 1.000000000000 N3 N 0.229403190000 0.814252120000 0.332186040000 1.000000000000 H1 H 0.910866390000 0.887889470000 1.067632640000 1.000000000000 H2 H 0.690666460000 1.004430660000 0.232206930000 1.000000000000 H3 H 0.653162330000 0.816197660000 0.979625810000 1.000000000000 H4 H 0.435154720000 0.929068920000 0.157457780000 1.000000000000 H5 H 0.232456420000 0.742527590000 0.648108520000 1.000000000000 H6 H 0.118895050000 0.746463200000 0.454381300000 1.000000000000 H7 H 1.040087360000 0.959431600000 0.959057090000 1.000000000000 H8 H 0.822723940000 1.007579970000 0.425732540000 1.000000000000 H9 H 0.436579280000 0.778604090000 0.807905900000 1.000000000000 H10 H 0.731525080000 0.927851700000 0.621064740000 1.000000000000 H11 H 0.227649070000 0.846803300000 0.187919280000 1.000000000000 #END data_mol9_opt_14-QR-14-5248-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.2026 _cell_length_b 3.7511 _cell_length_c 46.468 _cell_angle_alpha 90.0 _cell_angle_beta 136.4029 _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 0.817092020000 0.720287640000 0.437939590000 1.000000000000 C2 C -0.299492260000 -0.148984070000 0.230021610000 1.000000000000 C3 C 0.772645450000 0.645064110000 0.457980820000 1.000000000000 C4 C -0.330459880000 -0.216719110000 0.253197610000 1.000000000000 C5 C 0.327195410000 0.193569680000 0.446959160000 1.000000000000 C6 C 0.167908190000 0.058538640000 0.424283840000 1.000000000000 C7 C 0.694168910000 0.654295460000 0.394250280000 1.000000000000 C8 C -0.136751880000 -0.007131170000 0.250927850000 1.000000000000 C9 C 0.546503580000 0.416814860000 0.451942270000 1.000000000000 C10 C 0.325146560000 0.307887910000 0.366497450000 1.000000000000 C11 C -0.225038930000 -0.207239590000 0.321887860000 1.000000000000 C12 C 0.381398900000 0.278510200000 0.427748140000 1.000000000000 C13 C 0.605463380000 0.503495540000 0.434661600000 1.000000000000 C14 C -0.200328890000 -0.142968830000 0.296324640000 1.000000000000 C15 C 0.264906320000 0.220350910000 0.383440020000 1.000000000000 C16 C 0.048102000000 -0.003816100000 0.380346150000 1.000000000000 C17 C 0.491398470000 0.446957440000 0.390873420000 1.000000000000 C18 C 0.092565850000 0.074154180000 0.359264250000 1.000000000000 C19 C -0.039361680000 0.000343820000 0.314902270000 1.000000000000 N1 N 0.538980780000 0.524643250000 0.371422660000 1.000000000000 N2 N -0.012608890000 0.064543740000 0.291161210000 1.000000000000 N3 N -0.108250140000 -0.142111200000 0.361702640000 1.000000000000 H1 H 0.943018660000 0.828288570000 0.454489770000 1.000000000000 H2 H -0.395527940000 -0.201267110000 0.196809400000 1.000000000000 H3 H 0.862129300000 0.691014100000 0.491223760000 1.000000000000 H4 H -0.453114820000 -0.325790790000 0.239007400000 1.000000000000 H5 H 0.417132300000 0.240071770000 0.480191870000 1.000000000000 H6 H 0.123664280000 -0.008150720000 0.437997960000 1.000000000000 H7 H 0.728745610000 0.713573830000 0.378096510000 1.000000000000 H8 H -0.107667380000 0.050036600000 0.233575790000 1.000000000000 H9 H 0.631174320000 0.457821460000 0.485079390000 1.000000000000 H10 H 0.243650440000 0.269708190000 0.333737740000 1.000000000000 H11 H -0.347981770000 -0.316865310000 0.307747390000 1.000000000000 #END data_mol9_opt_14-QR-14-4164-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3289 _cell_length_b 5.5229 _cell_length_c 31.7875 _cell_angle_alpha 90.0 _cell_angle_beta 71.632 _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 0.729263340000 0.737657170000 0.524276350000 1.000000000000 C2 C 0.520936900000 2.066635400000 0.710343290000 1.000000000000 C3 C 0.558969670000 0.774560620000 0.534764920000 1.000000000000 C4 C 0.349546330000 2.088340480000 0.718520630000 1.000000000000 C5 C 0.064359130000 1.264979380000 0.616725980000 1.000000000000 C6 C -0.005339860000 1.451189670000 0.643966410000 1.000000000000 C7 C 0.825320300000 0.895788470000 0.542487980000 1.000000000000 C8 C 0.605091170000 1.877295340000 0.682307420000 1.000000000000 C9 C 0.310411510000 1.023597320000 0.576346440000 1.000000000000 C10 C 0.522123190000 1.312068410000 0.608417210000 1.000000000000 C11 C 0.088511160000 1.936409050000 0.706153060000 1.000000000000 C12 C 0.242129860000 1.216619610000 0.604548690000 1.000000000000 C13 C 0.483085050000 0.969249880000 0.563460970000 1.000000000000 C14 C 0.265719060000 1.923038500000 0.698863670000 1.000000000000 C15 C 0.349780830000 1.367997530000 0.621505040000 1.000000000000 C16 C 0.096040290000 1.606066850000 0.661569830000 1.000000000000 C17 C 0.590797660000 1.117797370000 0.580009350000 1.000000000000 C18 C 0.272330780000 1.569030700000 0.651042780000 1.000000000000 C19 C 0.360974790000 1.736952980000 0.670904090000 1.000000000000 N1 N 0.761639360000 1.077140700000 0.569000870000 1.000000000000 N2 N 0.530322700000 1.720105390000 0.663456910000 1.000000000000 N3 N 0.006940470000 1.787126800000 0.688665790000 1.000000000000 H1 H 0.792224690000 0.591634560000 0.502545600000 1.000000000000 H2 H 0.590725670000 2.189319780000 0.724709220000 1.000000000000 H3 H 0.480812940000 0.658648680000 0.521662380000 1.000000000000 H4 H 0.277160300000 2.230108340000 0.739826880000 1.000000000000 H5 H -0.013170840000 1.148545480000 0.603541670000 1.000000000000 H6 H -0.139196550000 1.491875800000 0.653680890000 1.000000000000 H7 H 0.961017930000 0.867425390000 0.534264190000 1.000000000000 H8 H 0.740802060000 1.854481760000 0.675100510000 1.000000000000 H9 H 0.226833780000 0.913003000000 0.564128050000 1.000000000000 H10 H 0.607516720000 1.418977270000 0.620086410000 1.000000000000 H11 H 0.015477020000 2.078564360000 0.727507070000 1.000000000000 #END data_mol9_opt_14-QR-14-1381-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.6619 _cell_length_b 15.4282 _cell_length_c 28.2777 _cell_angle_alpha 90.0 _cell_angle_beta 169.9107 _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 0.139338690000 0.118115820000 0.535698570000 1.000000000000 C2 C 1.204829730000 0.155130610000 0.886271560000 1.000000000000 C3 C 0.210956390000 0.033938360000 0.566953470000 1.000000000000 C4 C 1.266783300000 0.068592170000 0.915246680000 1.000000000000 C5 C 0.712056300000 -0.168861060000 0.751892460000 1.000000000000 C6 C 0.872474800000 -0.184720530000 0.806918970000 1.000000000000 C7 C 0.235346090000 0.185101810000 0.561684230000 1.000000000000 C8 C 1.037812910000 0.178179040000 0.828185710000 1.000000000000 C9 C 0.464498870000 -0.067672760000 0.660328400000 1.000000000000 C10 C 0.630164090000 0.073433640000 0.702838860000 1.000000000000 C11 C 1.219466500000 -0.083317150000 0.913769950000 1.000000000000 C12 C 0.629255840000 -0.082014800000 0.716445740000 1.000000000000 C13 C 0.378799190000 0.015850730000 0.624372250000 1.000000000000 C14 C 1.162642460000 0.007120870000 0.886270380000 1.000000000000 C15 C 0.716985800000 -0.009746020000 0.739137990000 1.000000000000 C16 C 0.964626470000 -0.115330890000 0.831403280000 1.000000000000 C17 C 0.464490150000 0.087831780000 0.646471410000 1.000000000000 C18 C 0.890419050000 -0.027982460000 0.798584780000 1.000000000000 C19 C 0.995288790000 0.036272360000 0.827540120000 1.000000000000 N1 N 0.389850050000 0.171885770000 0.614213290000 1.000000000000 N2 N 0.937509410000 0.122286430000 0.799976800000 1.000000000000 N3 N 1.126504030000 -0.141835720000 0.888046720000 1.000000000000 H1 H 0.011974880000 0.134807720000 0.491894910000 1.000000000000 H2 H 1.280065780000 0.204686240000 0.906692440000 1.000000000000 H3 H 0.142581940000 -0.019176730000 0.548935360000 1.000000000000 H4 H 1.394170570000 0.046483790000 0.959916730000 1.000000000000 H5 H 0.643074830000 -0.221704360000 0.733626850000 1.000000000000 H6 H 0.938247850000 -0.249661920000 0.834783290000 1.000000000000 H7 H 0.179110010000 0.252288810000 0.537062000000 1.000000000000 H8 H 0.984319620000 0.246101080000 0.803755640000 1.000000000000 H9 H 0.401608180000 -0.123019760000 0.644350910000 1.000000000000 H10 H 0.689745880000 0.129322380000 0.717652690000 1.000000000000 H11 H 1.347455070000 -0.105730650000 0.958728810000 1.000000000000 #END data_mol9_opt_14-QR-14-3058-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8478 _cell_length_b 23.2117 _cell_length_c 15.0534 _cell_angle_alpha 90.0 _cell_angle_beta 96.7791 _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 0.196776010000 0.908713770000 0.121356440000 1.000000000000 C2 C -0.526339060000 1.127206800000 0.578776850000 1.000000000000 C3 C 0.226547790000 0.964313220000 0.093453840000 1.000000000000 C4 C -0.484917340000 1.181314590000 0.544659660000 1.000000000000 C5 C 0.087979840000 1.170688270000 0.159054390000 1.000000000000 C6 C 0.000043250000 1.213480220000 0.213088100000 1.000000000000 C7 C 0.074261150000 0.898323580000 0.205602970000 1.000000000000 C8 C -0.441674080000 1.079708620000 0.527152520000 1.000000000000 C9 C 0.155033130000 1.068332610000 0.127428840000 1.000000000000 C10 C -0.079741550000 1.038398430000 0.290131500000 1.000000000000 C11 C -0.313486490000 1.242059890000 0.421927870000 1.000000000000 C12 C 0.061941460000 1.111508340000 0.184457830000 1.000000000000 C13 C 0.134593690000 1.009976660000 0.149254170000 1.000000000000 C14 C -0.361220620000 1.187170790000 0.460651580000 1.000000000000 C15 C -0.060335500000 1.096840010000 0.268993340000 1.000000000000 C16 C -0.122183830000 1.201106270000 0.297403860000 1.000000000000 C17 C 0.014161660000 0.994954720000 0.232711050000 1.000000000000 C18 C -0.155057550000 1.143709450000 0.326808870000 1.000000000000 C19 C -0.281815860000 1.136710980000 0.413011860000 1.000000000000 N1 N -0.013589320000 0.938750940000 0.259313680000 1.000000000000 N2 N -0.325560160000 1.083788760000 0.448488350000 1.000000000000 N3 N -0.200588280000 1.249125420000 0.344644550000 1.000000000000 H1 H 0.264008860000 0.872642850000 0.080991600000 1.000000000000 H2 H -0.620611570000 1.120583090000 0.643004770000 1.000000000000 H3 H 0.318729670000 0.974261040000 0.029786770000 1.000000000000 H4 H -0.545556630000 1.219703230000 0.581003800000 1.000000000000 H5 H 0.180210300000 1.180387440000 0.095345940000 1.000000000000 H6 H 0.017367200000 1.258537640000 0.195582670000 1.000000000000 H7 H 0.049973910000 0.854140810000 0.228233580000 1.000000000000 H8 H -0.471358980000 1.036209090000 0.552024340000 1.000000000000 H9 H 0.245780700000 1.080534720000 0.064456050000 1.000000000000 H10 H -0.168912840000 1.025218560000 0.352144250000 1.000000000000 H11 H -0.373958210000 1.280685590000 0.458249640000 1.000000000000 #END data_mol9_opt_19-QR-19-1544-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.754 _cell_length_b 31.4755 _cell_length_c 11.3987 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.974144010000 0.429486340000 0.707275090000 1.000000000000 C2 C 1.851965990000 0.237392940000 1.247951320000 1.000000000000 C3 C 0.959987220000 0.450776600000 0.811615980000 1.000000000000 C4 C 1.828167950000 0.261684360000 1.347719530000 1.000000000000 C5 C 1.186956450000 0.447672260000 1.237760560000 1.000000000000 C6 C 1.301041760000 0.427427960000 1.335381190000 1.000000000000 C7 C 1.106975050000 0.387087140000 0.705972930000 1.000000000000 C8 C 1.738697020000 0.255752540000 1.141563680000 1.000000000000 C9 C 1.075666530000 0.448741000000 1.026641370000 1.000000000000 C10 C 1.326412250000 0.365467230000 1.004484260000 1.000000000000 C11 C 1.662367770000 0.329999100000 1.440288030000 1.000000000000 C12 C 1.194470830000 0.427037720000 1.125767270000 1.000000000000 C13 C 1.078079050000 0.430001880000 0.915428130000 1.000000000000 C14 C 1.693538320000 0.303389630000 1.339996750000 1.000000000000 C15 C 1.325181500000 0.383884290000 1.116026200000 1.000000000000 C16 C 1.432838050000 0.384717620000 1.330144550000 1.000000000000 C17 C 1.206929260000 0.387338990000 0.904720340000 1.000000000000 C18 C 1.447596240000 0.362338000000 1.222668100000 1.000000000000 C19 C 1.585154090000 0.319402590000 1.228624610000 1.000000000000 N1 N 1.218579960000 0.366594280000 0.798878420000 1.000000000000 N2 N 1.611825150000 0.294609400000 1.131536440000 1.000000000000 N3 N 1.539104070000 0.368551140000 1.436570150000 1.000000000000 H1 H 0.887038120000 0.444099570000 0.626118610000 1.000000000000 H2 H 1.953570210000 0.205196450000 1.249591240000 1.000000000000 H3 H 0.860821920000 0.483112380000 0.816772880000 1.000000000000 H4 H 1.910735990000 0.249445950000 1.432478480000 1.000000000000 H5 H 1.087537370000 0.479988000000 1.242417640000 1.000000000000 H6 H 1.298490500000 0.442264720000 1.421054330000 1.000000000000 H7 H 1.119011030000 0.369950400000 0.623158660000 1.000000000000 H8 H 1.753505240000 0.237451820000 1.060780480000 1.000000000000 H9 H 0.978975070000 0.481057750000 1.036444360000 1.000000000000 H10 H 1.420931240000 0.333477220000 0.992516070000 1.000000000000 H11 H 1.745158610000 0.317820550000 1.525499540000 1.000000000000 #END data_mol9_opt_33-QR-33-2503-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.5509 _cell_length_b 22.263 _cell_length_c 3.6207 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.392988770000 0.400406120000 0.438648950000 1.000000000000 C2 C -0.072795860000 0.623687880000 0.128858480000 1.000000000000 C3 C 0.416212000000 0.457995540000 0.514237840000 1.000000000000 C4 C -0.043240650000 0.679715370000 0.212050550000 1.000000000000 C5 C 0.336316480000 0.670813400000 0.615359540000 1.000000000000 C6 C 0.280070890000 0.714707500000 0.593770050000 1.000000000000 C7 C 0.311021080000 0.389218170000 0.340086100000 1.000000000000 C8 C -0.018599410000 0.574936090000 0.143302750000 1.000000000000 C9 C 0.375030550000 0.565265630000 0.563901510000 1.000000000000 C10 C 0.217460110000 0.533469580000 0.365210910000 1.000000000000 C11 C 0.072868730000 0.743071110000 0.395641070000 1.000000000000 C12 C 0.315779340000 0.609556410000 0.538770570000 1.000000000000 C13 C 0.357971530000 0.504867150000 0.492299020000 1.000000000000 C14 C 0.038866090000 0.686202940000 0.307234100000 1.000000000000 C15 C 0.233837800000 0.593952800000 0.436150950000 1.000000000000 C16 C 0.198183320000 0.701470310000 0.493478690000 1.000000000000 C17 C 0.277125520000 0.488899590000 0.390720030000 1.000000000000 C18 C 0.173552210000 0.642047680000 0.413526260000 1.000000000000 C19 C 0.089372790000 0.634369500000 0.315005890000 1.000000000000 N1 N 0.255223120000 0.430693560000 0.315993730000 1.000000000000 N2 N 0.058389710000 0.579561120000 0.231270770000 1.000000000000 N3 N 0.148247040000 0.750786920000 0.484025790000 1.000000000000 H1 H 0.435352020000 0.363358530000 0.452104390000 1.000000000000 H2 H -0.135416470000 0.616514120000 0.054170500000 1.000000000000 H3 H 0.478000760000 0.468614870000 0.590478940000 1.000000000000 H4 H -0.081768480000 0.719150530000 0.205947710000 1.000000000000 H5 H 0.398161150000 0.681177690000 0.691374520000 1.000000000000 H6 H 0.293915550000 0.761330950000 0.650341340000 1.000000000000 H7 H 0.292119710000 0.343450340000 0.279578980000 1.000000000000 H8 H -0.039858100000 0.529911240000 0.078981500000 1.000000000000 H9 H 0.435970980000 0.578208590000 0.641318320000 1.000000000000 H10 H 0.157533700000 0.519522900000 0.287966750000 1.000000000000 H11 H 0.034354910000 0.782746640000 0.389944920000 1.000000000000 #END data_mol9_opt_2-QR-2-3688-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.2694 _cell_length_b 8.329 _cell_length_c 7.1552 _cell_angle_alpha 65.7984 _cell_angle_beta 80.0442 _cell_angle_gamma 125.0975 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 0.952066480000 0.890256150000 0.802561290000 1.000000000000 C2 C 1.688082610000 2.113281600000 0.001709550000 1.000000000000 C3 C 0.978929640000 0.768516900000 0.797512510000 1.000000000000 C4 C 1.706178500000 1.972890560000 0.007872110000 1.000000000000 C5 C 1.266496570000 0.823473410000 0.546858020000 1.000000000000 C6 C 1.370974560000 0.955844590000 0.439683370000 1.000000000000 C7 C 1.034892440000 1.150068790000 0.694749520000 1.000000000000 C8 C 1.581481070000 1.991685300000 0.108771630000 1.000000000000 C9 C 1.124930560000 0.799103500000 0.669695820000 1.000000000000 C10 C 1.274647520000 1.307724500000 0.469046930000 1.000000000000 C11 C 1.632650590000 1.562030580000 0.130965860000 1.000000000000 C12 C 1.233229430000 0.940505970000 0.557651440000 1.000000000000 C13 C 1.088476100000 0.904611150000 0.685099890000 1.000000000000 C14 C 1.618812630000 1.716609140000 0.119313370000 1.000000000000 C15 C 1.311954760000 1.204218930000 0.452631170000 1.000000000000 C16 C 1.451815410000 1.217232280000 0.333311980000 1.000000000000 C17 C 1.165609300000 1.165246220000 0.581962480000 1.000000000000 C18 C 1.424930190000 1.345309590000 0.336826310000 1.000000000000 C19 C 1.513553880000 1.608980550000 0.223222230000 1.000000000000 N1 N 1.136676110000 1.283513130000 0.589252800000 1.000000000000 N2 N 1.498212370000 1.752669170000 0.214217150000 1.000000000000 N3 N 1.554103680000 1.325380050000 0.231792610000 1.000000000000 H1 H 0.869647130000 0.793846490000 0.886312480000 1.000000000000 H2 H 1.752664200000 2.310758800000 -0.081916430000 1.000000000000 H3 H 0.918513600000 0.570722610000 0.877370780000 1.000000000000 H4 H 1.786380650000 2.055113490000 -0.071374390000 1.000000000000 H5 H 1.205784870000 0.625756000000 0.626922850000 1.000000000000 H6 H 1.398312610000 0.872143160000 0.429089800000 1.000000000000 H7 H 1.014046870000 1.248159400000 0.698165660000 1.000000000000 H8 H 1.564115410000 2.096963810000 0.107218680000 1.000000000000 H9 H 1.067624300000 0.601820410000 0.746879050000 1.000000000000 H10 H 1.329875580000 1.502819510000 0.393916090000 1.000000000000 H11 H 1.713048380000 1.643935920000 0.051692770000 1.000000000000 #END data_mol9_opt_4-QR-4-2001-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.2318 _cell_length_b 5.3192 _cell_length_c 25.65 _cell_angle_alpha 90.0 _cell_angle_beta 38.3329 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.358899450000 0.889838610000 0.952178470000 1.000000000000 C2 C 1.283500510000 2.229881510000 0.582658900000 1.000000000000 C3 C 0.259122730000 0.918689930000 0.928239150000 1.000000000000 C4 C 1.170719140000 2.241535180000 0.562506240000 1.000000000000 C5 C 0.281923940000 1.390733650000 0.757037130000 1.000000000000 C6 C 0.380689100000 1.575628400000 0.701822170000 1.000000000000 C7 C 0.561083300000 1.055320320000 0.918248840000 1.000000000000 C8 C 1.193136020000 2.043082110000 0.639953100000 1.000000000000 C9 C 0.272655070000 1.158790120000 0.841541980000 1.000000000000 C10 C 0.669286520000 1.462685980000 0.782693370000 1.000000000000 C11 C 0.848028360000 2.072082500000 0.580908410000 1.000000000000 C12 C 0.377988100000 1.351186980000 0.784684420000 1.000000000000 C13 C 0.359999680000 1.112525960000 0.870319270000 1.000000000000 C14 C 0.972077210000 2.068916720000 0.599311430000 1.000000000000 C15 C 0.583484190000 1.510572440000 0.753524270000 1.000000000000 C16 C 0.584277010000 1.738091190000 0.669199100000 1.000000000000 C17 C 0.563253310000 1.268900140000 0.839902160000 1.000000000000 C18 C 0.688388210000 1.710403710000 0.693760070000 1.000000000000 C19 C 0.892834590000 1.885967650000 0.656664290000 1.000000000000 N1 N 0.660384850000 1.236286810000 0.864883880000 1.000000000000 N2 N 1.008011900000 1.879196230000 0.675364190000 1.000000000000 N3 N 0.664106550000 1.916324000000 0.613696870000 1.000000000000 H1 H 0.287858380000 0.744692710000 0.996116520000 1.000000000000 H2 H 1.436688250000 2.358506170000 0.555983490000 1.000000000000 H3 H 0.105015760000 0.796974660000 0.952463960000 1.000000000000 H4 H 1.231221140000 2.380988280000 0.518833450000 1.000000000000 H5 H 0.127862650000 1.268571020000 0.781456900000 1.000000000000 H6 H 0.311861980000 1.609569170000 0.679856390000 1.000000000000 H7 H 0.641445480000 1.033351570000 0.937044850000 1.000000000000 H8 H 1.277830740000 2.028292770000 0.657415540000 1.000000000000 H9 H 0.118755990000 1.042153370000 0.863902350000 1.000000000000 H10 H 0.821560510000 1.575708770000 0.761464140000 1.000000000000 H11 H 0.908371170000 2.211750300000 0.537066140000 1.000000000000 #END data_mol9_opt_14-QR-14-5268-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9467 _cell_length_b 25.5236 _cell_length_c 16.1877 _cell_angle_alpha 90.0 _cell_angle_beta 55.5593 _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 0.041932730000 0.510392670000 0.639080810000 1.000000000000 C2 C -0.467323280000 0.168416360000 0.866373290000 1.000000000000 C3 C -0.001439720000 0.513004360000 0.728904310000 1.000000000000 C4 C -0.503017080000 0.175377670000 0.955108910000 1.000000000000 C5 C -0.261795970000 0.417686130000 1.024654980000 1.000000000000 C6 C -0.339171220000 0.372838430000 1.076945140000 1.000000000000 C7 C 0.002966290000 0.460819250000 0.604763310000 1.000000000000 C8 C -0.387057130000 0.212983290000 0.806540140000 1.000000000000 C9 C -0.133568390000 0.464381270000 0.877803590000 1.000000000000 C10 C -0.198407300000 0.371244560000 0.796705470000 1.000000000000 C11 C -0.492814390000 0.235629950000 1.073459910000 1.000000000000 C12 C -0.213851840000 0.417543140000 0.930073390000 1.000000000000 C13 C -0.083858010000 0.466263480000 0.785205910000 1.000000000000 C14 C -0.458643150000 0.226029600000 0.982491590000 1.000000000000 C15 C -0.248617990000 0.368912940000 0.889279390000 1.000000000000 C16 C -0.376061330000 0.323746210000 1.039630400000 1.000000000000 C17 C -0.117406410000 0.418404570000 0.744101040000 1.000000000000 C18 C -0.333025550000 0.320621770000 0.946899860000 1.000000000000 C19 C -0.377529720000 0.268906760000 0.917317270000 1.000000000000 N1 N -0.072638670000 0.416759010000 0.653659800000 1.000000000000 N2 N -0.343997040000 0.260784480000 0.830070260000 1.000000000000 N3 N -0.454409420000 0.281758700000 1.101231890000 1.000000000000 H1 H 0.104925820000 0.545012310000 0.593773340000 1.000000000000 H2 H -0.499093810000 0.130252420000 0.842224460000 1.000000000000 H3 H 0.025778530000 0.549914650000 0.757988320000 1.000000000000 H4 H -0.564875390000 0.142691460000 1.004677970000 1.000000000000 H5 H -0.234355630000 0.454685120000 1.053380790000 1.000000000000 H6 H -0.376529170000 0.371816660000 1.148526430000 1.000000000000 H7 H 0.037213500000 0.458461840000 0.533277470000 1.000000000000 H8 H -0.357023390000 0.208967140000 0.735786270000 1.000000000000 H9 H -0.109129660000 0.500266280000 0.910118290000 1.000000000000 H10 H -0.221271080000 0.336212560000 0.763137860000 1.000000000000 H11 H -0.554712490000 0.202903000000 1.123371470000 1.000000000000 #END data_mol9_opt_14-QR-14-3670-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.7293 _cell_length_b 3.6253 _cell_length_c 23.0244 _cell_angle_alpha 90.0 _cell_angle_beta 59.4456 _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 0.630305390000 0.695689290000 0.751356150000 1.000000000000 C2 C 1.032884740000 0.192689270000 0.859272510000 1.000000000000 C3 C 0.590093750000 0.731622860000 0.819900690000 1.000000000000 C4 C 0.986765060000 0.237778640000 0.927975010000 1.000000000000 C5 C 0.608000560000 0.674423520000 1.026172570000 1.000000000000 C6 C 0.651650120000 0.617351160000 1.057436820000 1.000000000000 C7 C 0.715944040000 0.599330280000 0.716046930000 1.000000000000 C8 C 0.992718860000 0.245960380000 0.822188120000 1.000000000000 C9 C 0.600034880000 0.701423320000 0.923606710000 1.000000000000 C10 C 0.767677820000 0.514350350000 0.844658080000 1.000000000000 C11 C 0.851529030000 0.384154540000 1.029141800000 1.000000000000 C12 C 0.646589240000 0.640316760000 0.954432170000 1.000000000000 C13 C 0.634876450000 0.671930470000 0.853786320000 1.000000000000 C14 C 0.902363230000 0.334134670000 0.958278580000 1.000000000000 C15 C 0.733496060000 0.543071620000 0.914376170000 1.000000000000 C16 C 0.737808840000 0.520739260000 1.019945520000 1.000000000000 C17 C 0.720788860000 0.576063360000 0.813653170000 1.000000000000 C18 C 0.779974390000 0.481667050000 0.949005710000 1.000000000000 C19 C 0.866807830000 0.382681370000 0.916831920000 1.000000000000 N1 N 0.759854090000 0.541528650000 0.744819850000 1.000000000000 N2 N 0.914005040000 0.336073690000 0.849034200000 1.000000000000 N3 N 0.773528850000 0.472357850000 1.058844920000 1.000000000000 H1 H 0.598596650000 0.738724000000 0.723532320000 1.000000000000 H2 H 1.097908300000 0.118704680000 0.833763640000 1.000000000000 H3 H 0.524897170000 0.804634820000 0.848869150000 1.000000000000 H4 H 1.013918490000 0.200647440000 0.959477370000 1.000000000000 H5 H 0.542822660000 0.747396790000 1.054881360000 1.000000000000 H6 H 0.624074400000 0.641460130000 1.111536150000 1.000000000000 H7 H 0.748348600000 0.570306300000 0.661447260000 1.000000000000 H8 H 1.027277450000 0.212437580000 0.767681940000 1.000000000000 H9 H 0.535009650000 0.773883750000 0.954835000000 1.000000000000 H10 H 0.831978440000 0.442854860000 0.812637080000 1.000000000000 H11 H 0.878597620000 0.347257150000 1.060910160000 1.000000000000 #END data_mol9_opt_14-QR-14-4841-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.1621 _cell_length_b 12.1653 _cell_length_c 14.9976 _cell_angle_alpha 90.0 _cell_angle_beta 38.6576 _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 0.844826250000 0.357971150000 0.491375470000 1.000000000000 C2 C 0.376768100000 0.849881810000 1.193048300000 1.000000000000 C3 C 0.922146060000 0.330237020000 0.521518090000 1.000000000000 C4 C 0.461061730000 0.814896500000 1.215534520000 1.000000000000 C5 C 0.978553730000 0.406106870000 0.807617080000 1.000000000000 C6 C 0.935073900000 0.464481050000 0.908624680000 1.000000000000 C7 C 0.722769970000 0.446861970000 0.567045060000 1.000000000000 C8 C 0.413775810000 0.794102510000 1.089437950000 1.000000000000 C9 C 0.949403410000 0.369535910000 0.666609420000 1.000000000000 C10 C 0.706742100000 0.540945730000 0.802272570000 1.000000000000 C11 C 0.670653550000 0.686197930000 1.153922970000 1.000000000000 C12 C 0.902246520000 0.431281120000 0.771009960000 1.000000000000 C13 C 0.878455110000 0.390810060000 0.627263370000 1.000000000000 C14 C 0.579466110000 0.725937720000 1.135399030000 1.000000000000 C15 C 0.776815070000 0.520401880000 0.842416350000 1.000000000000 C16 C 0.811524290000 0.553386270000 0.982262820000 1.000000000000 C17 C 0.754206750000 0.478726030000 0.697211700000 1.000000000000 C18 C 0.731139800000 0.583014630000 0.951579390000 1.000000000000 C19 C 0.608949040000 0.674275330000 1.032756500000 1.000000000000 N1 N 0.678235130000 0.505071630000 0.665088010000 1.000000000000 N2 N 0.523656480000 0.710758090000 1.012913780000 1.000000000000 N3 N 0.780877540000 0.604573880000 1.081897580000 1.000000000000 H1 H 0.874264580000 0.314029670000 0.411677670000 1.000000000000 H2 H 0.284753740000 0.917866600000 1.252022310000 1.000000000000 H3 H 1.015863500000 0.263120450000 0.466555150000 1.000000000000 H4 H 0.438510590000 0.854330280000 1.293714560000 1.000000000000 H5 H 1.072164560000 0.338956880000 0.752338950000 1.000000000000 H6 H 0.990628270000 0.447196310000 0.938416330000 1.000000000000 H7 H 0.660694240000 0.469371830000 0.543569570000 1.000000000000 H8 H 0.349523060000 0.819569360000 1.068705860000 1.000000000000 H9 H 1.043758000000 0.303211070000 0.614755510000 1.000000000000 H10 H 0.613012490000 0.606235320000 0.852097090000 1.000000000000 H11 H 0.648263520000 0.725562680000 1.232357920000 1.000000000000 #END data_mol9_opt_2-QR-2-10088-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.5096 _cell_length_b 8.3238 _cell_length_c 7.2645 _cell_angle_alpha 63.03450000000001 _cell_angle_beta 86.9789 _cell_angle_gamma 69.9179 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 0.549736930000 0.470966590000 0.250986830000 1.000000000000 C2 C -0.181553740000 0.903424280000 0.194743760000 1.000000000000 C3 C 0.523973950000 0.318531860000 0.273576330000 1.000000000000 C4 C -0.198684120000 0.742401890000 0.217428640000 1.000000000000 C5 C 0.240537860000 0.060430260000 0.313379790000 1.000000000000 C6 C 0.136912440000 0.080453000000 0.310942380000 1.000000000000 C7 C 0.466755080000 0.643210200000 0.226486890000 1.000000000000 C8 C -0.075865850000 0.896394580000 0.195601600000 1.000000000000 C9 C 0.380070940000 0.190098220000 0.293569450000 1.000000000000 C10 C 0.229864420000 0.540794590000 0.243621080000 1.000000000000 C11 C -0.124124890000 0.408052040000 0.264564780000 1.000000000000 C12 C 0.272664480000 0.214870870000 0.290795450000 1.000000000000 C13 C 0.415376880000 0.336520920000 0.271891590000 1.000000000000 C14 C -0.111281340000 0.578880600000 0.240307820000 1.000000000000 C15 C 0.193707810000 0.395465270000 0.265145750000 1.000000000000 C16 C 0.055876840000 0.256450580000 0.285884620000 1.000000000000 C17 C 0.337996310000 0.515799050000 0.246331710000 1.000000000000 C18 C 0.081685480000 0.414911910000 0.263043850000 1.000000000000 C19 C -0.006994350000 0.584514920000 0.239309890000 1.000000000000 N1 N 0.365817680000 0.666974520000 0.223922270000 1.000000000000 N2 N 0.007409410000 0.745842020000 0.216638400000 1.000000000000 N3 N -0.045484500000 0.254554470000 0.286356060000 1.000000000000 H1 H 0.631404410000 0.463510740000 0.251318890000 1.000000000000 H2 H -0.246199870000 1.032369710000 0.176729560000 1.000000000000 H3 H 0.584548570000 0.184530500000 0.292658620000 1.000000000000 H4 H -0.278143130000 0.738299530000 0.218202720000 1.000000000000 H5 H 0.301406140000 -0.073191280000 0.332436160000 1.000000000000 H6 H 0.110433770000 -0.033794270000 0.327556970000 1.000000000000 H7 H 0.486724390000 0.765176180000 0.208394080000 1.000000000000 H8 H -0.059270170000 1.021198110000 0.178104840000 1.000000000000 H9 H 0.437578720000 0.053236780000 0.313068780000 1.000000000000 H10 H 0.174416780000 0.677698140000 0.224120480000 1.000000000000 H11 H -0.203783420000 0.403474470000 0.265317490000 1.000000000000 #END data_mol9_opt_14-QR-14-4136-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.3113 _cell_length_b 3.611 _cell_length_c 22.9779 _cell_angle_alpha 90.0 _cell_angle_beta 96.7627 _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 0.369357200000 0.125622270000 0.934123260000 1.000000000000 C2 C -0.033834240000 -0.303836230000 0.623999550000 1.000000000000 C3 C 0.409640630000 0.163176510000 0.885588770000 1.000000000000 C4 C 0.012377930000 -0.258001260000 0.578277320000 1.000000000000 C5 C 0.391741980000 0.132027040000 0.669851590000 1.000000000000 C6 C 0.348034150000 0.085143230000 0.616620100000 1.000000000000 C7 C 0.283581250000 0.038321740000 0.926556050000 1.000000000000 C8 C 0.006380060000 -0.260883050000 0.681315200000 1.000000000000 C9 C 0.399700410000 0.146215770000 0.776652240000 1.000000000000 C10 C 0.231786170000 -0.024236390000 0.771690130000 1.000000000000 C11 C 0.147850060000 -0.120788910000 0.544719300000 1.000000000000 C12 C 0.353079770000 0.095688610000 0.722401340000 1.000000000000 C13 C 0.364793930000 0.114138920000 0.829158690000 1.000000000000 C14 C 0.096917640000 -0.171079050000 0.590243460000 1.000000000000 C15 C 0.266031840000 0.007157870000 0.718955250000 1.000000000000 C16 C 0.261736900000 -0.002577670000 0.610979150000 1.000000000000 C17 C 0.278742870000 0.026826560000 0.826289330000 1.000000000000 C18 C 0.219489450000 -0.043247850000 0.660930390000 1.000000000000 C19 C 0.132513850000 -0.132640770000 0.649618930000 1.000000000000 N1 N 0.239607420000 -0.009536280000 0.875688250000 1.000000000000 N2 N 0.085222260000 -0.179727800000 0.693893520000 1.000000000000 N3 N 0.225974970000 -0.041113840000 0.554074070000 1.000000000000 H1 H 0.401111180000 0.160680030000 0.977919190000 1.000000000000 H2 H -0.098965100000 -0.370797960000 0.616948300000 1.000000000000 H3 H 0.474942190000 0.229528340000 0.889257240000 1.000000000000 H4 H -0.014807150000 -0.287429990000 0.533082940000 1.000000000000 H5 H 0.457024450000 0.198313450000 0.673770780000 1.000000000000 H6 H 0.375664150000 0.111168080000 0.576228640000 1.000000000000 H7 H 0.251119170000 0.008063900000 0.965029270000 1.000000000000 H8 H -0.028249760000 -0.295307560000 0.718607930000 1.000000000000 H9 H 0.464831010000 0.212297820000 0.777969800000 1.000000000000 H10 H 0.167380940000 -0.089553690000 0.771530500000 1.000000000000 H11 H 0.120751000000 -0.149966070000 0.499301430000 1.000000000000 #END data_mol9_opt_14-QR-14-184-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.0335 _cell_length_b 9.3332 _cell_length_c 32.2784 _cell_angle_alpha 90.0 _cell_angle_beta 65.0907 _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 0.632298170000 0.992662910000 0.920072560000 1.000000000000 C2 C -0.786380550000 0.325391300000 0.946314270000 1.000000000000 C3 C 0.727453290000 0.934602350000 0.877375180000 1.000000000000 C4 C -0.671882280000 0.275013880000 0.902248230000 1.000000000000 C5 C 0.545790370000 0.588629320000 0.776678950000 1.000000000000 C6 C 0.380273680000 0.485822770000 0.769590960000 1.000000000000 C7 C 0.364673380000 0.942361270000 0.955085510000 1.000000000000 C8 C -0.629031610000 0.432841340000 0.957074700000 1.000000000000 C9 C 0.633029550000 0.759405110000 0.826952600000 1.000000000000 C10 C 0.114952540000 0.676323520000 0.900469070000 1.000000000000 C11 C -0.276433130000 0.283780930000 0.823897130000 1.000000000000 C12 C 0.458126810000 0.653509900000 0.820700040000 1.000000000000 C13 C 0.556754520000 0.826037150000 0.869229140000 1.000000000000 C14 C -0.405610130000 0.331831090000 0.869983630000 1.000000000000 C15 C 0.189065800000 0.609037520000 0.858376460000 1.000000000000 C16 C 0.112183240000 0.438302310000 0.805811750000 1.000000000000 C17 C 0.291049670000 0.782966310000 0.906736630000 1.000000000000 C18 C 0.012121930000 0.497344960000 0.850172000000 1.000000000000 C19 C -0.261228960000 0.440448510000 0.883871610000 1.000000000000 N1 N 0.199930160000 0.842888800000 0.949351410000 1.000000000000 N2 N -0.379872630000 0.488053260000 0.927699720000 1.000000000000 N3 N -0.031236300000 0.333457110000 0.793248530000 1.000000000000 H1 H 0.755393880000 1.075579640000 0.927772000000 1.000000000000 H2 H -0.990217780000 0.284976830000 0.972270830000 1.000000000000 H3 H 0.929963940000 0.969624060000 0.849663660000 1.000000000000 H4 H -0.782038910000 0.192274440000 0.891722100000 1.000000000000 H5 H 0.748404250000 0.624017200000 0.749105490000 1.000000000000 H6 H 0.441202230000 0.435078860000 0.736689550000 1.000000000000 H7 H 0.287608400000 0.988162410000 0.989169010000 1.000000000000 H8 H -0.712990930000 0.475262420000 0.991637110000 1.000000000000 H9 H 0.833623760000 0.790680840000 0.798130670000 1.000000000000 H10 H -0.082726380000 0.647175180000 0.929548530000 1.000000000000 H11 H -0.386499390000 0.200782340000 0.813210660000 1.000000000000 #END data_mol9_opt_14-QR-14-5919-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8065 _cell_length_b 21.0762 _cell_length_c 16.7364 _cell_angle_alpha 90.0 _cell_angle_beta 83.0717 _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 0.520980510000 0.409872660000 0.394645070000 1.000000000000 C2 C 0.700128960000 0.619278300000 -0.093696510000 1.000000000000 C3 C 0.361809730000 0.467094660000 0.412396640000 1.000000000000 C4 C 0.533352770000 0.675016980000 -0.069428030000 1.000000000000 C5 C 0.009593880000 0.674779010000 0.311894990000 1.000000000000 C6 C -0.006717070000 0.716694970000 0.251309700000 1.000000000000 C7 C 0.662743780000 0.397015410000 0.313554520000 1.000000000000 C8 C 0.730617700000 0.572561530000 -0.034705350000 1.000000000000 C9 C 0.185876440000 0.571770090000 0.360823560000 1.000000000000 C10 C 0.481086610000 0.536932540000 0.205924850000 1.000000000000 C11 C 0.226459330000 0.739905520000 0.040901280000 1.000000000000 C12 C 0.173586890000 0.614035370000 0.297181430000 1.000000000000 C13 C 0.342580940000 0.511930410000 0.349518450000 1.000000000000 C14 C 0.401125330000 0.683225180000 0.012258560000 1.000000000000 C15 C 0.325170730000 0.596840270000 0.216538850000 1.000000000000 C16 C 0.139431790000 0.701822760000 0.170495970000 1.000000000000 C17 C 0.493232550000 0.494394430000 0.270010590000 1.000000000000 C18 C 0.305769470000 0.642815440000 0.151497500000 1.000000000000 C19 C 0.443612490000 0.633390490000 0.067847090000 1.000000000000 N1 N 0.651887290000 0.436596160000 0.253641950000 1.000000000000 N2 N 0.609825850000 0.578822700000 0.042029700000 1.000000000000 N3 N 0.101719770000 0.749196210000 0.115719880000 1.000000000000 H1 H 0.541348380000 0.374348030000 0.440666050000 1.000000000000 H2 H 0.805976830000 0.610832640000 -0.155784390000 1.000000000000 H3 H 0.250140120000 0.478937430000 0.473314700000 1.000000000000 H4 H 0.501248050000 0.712932490000 -0.111823150000 1.000000000000 H5 H -0.101539350000 0.686374550000 0.372892950000 1.000000000000 H6 H -0.129175260000 0.762878690000 0.260719670000 1.000000000000 H7 H 0.789834080000 0.351527610000 0.299001000000 1.000000000000 H8 H 0.861229130000 0.527831650000 -0.051711090000 1.000000000000 H9 H 0.070284560000 0.585879050000 0.420668770000 1.000000000000 H10 H 0.597465320000 0.521860050000 0.147191990000 1.000000000000 H11 H 0.193641100000 0.778050480000 -0.001501150000 1.000000000000 #END data_mol9_opt_14-QR-14-4606-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1367 _cell_length_b 3.7587 _cell_length_c 33.64 _cell_angle_alpha 90.0 _cell_angle_beta 73.2483 _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 0.915979560000 0.824323550000 0.060915610000 1.000000000000 C2 C 0.244404510000 1.673109380000 0.270414130000 1.000000000000 C3 C 0.827809510000 0.905998720000 0.041314270000 1.000000000000 C4 C 0.162989230000 1.747698950000 0.247671990000 1.000000000000 C5 C 0.403846140000 1.367775060000 0.053927440000 1.000000000000 C6 C 0.292888340000 1.501674060000 0.076923470000 1.000000000000 C7 C 0.887174340000 0.882722360000 0.104502300000 1.000000000000 C8 C 0.362671340000 1.531834390000 0.249148670000 1.000000000000 C9 C 0.613536750000 1.139354770000 0.048154160000 1.000000000000 C10 C 0.576353110000 1.232870770000 0.133323640000 1.000000000000 C11 C 0.119959090000 1.752738750000 0.179490590000 1.000000000000 C12 C 0.500023920000 1.276310320000 0.072670030000 1.000000000000 C13 C 0.710309490000 1.046504210000 0.064974610000 1.000000000000 C14 C 0.200262520000 1.681184260000 0.204613330000 1.000000000000 C15 C 0.479026460000 1.326528580000 0.116841750000 1.000000000000 C16 C 0.267755870000 1.556279940000 0.120743060000 1.000000000000 C17 C 0.690625190000 1.095162880000 0.108624270000 1.000000000000 C18 C 0.358199070000 1.471593240000 0.141368370000 1.000000000000 C19 C 0.321798670000 1.537904080000 0.185652430000 1.000000000000 N1 N 0.780666960000 1.011084720000 0.127630710000 1.000000000000 N2 N 0.400201970000 1.466828820000 0.208968390000 1.000000000000 N3 N 0.151002680000 1.694390030000 0.139750750000 1.000000000000 H1 H 1.006685540000 0.716862810000 0.044095190000 1.000000000000 H2 H 0.219901240000 1.719697570000 0.303557100000 1.000000000000 H3 H 0.845657600000 0.865945590000 0.008165250000 1.000000000000 H4 H 0.070454510000 1.856737290000 0.262153600000 1.000000000000 H5 H 0.422171820000 1.327154010000 0.020786580000 1.000000000000 H6 H 0.218650500000 1.573183660000 0.063565910000 1.000000000000 H7 H 0.956986630000 0.818280440000 0.120306480000 1.000000000000 H8 H 0.429558080000 1.469361530000 0.266152280000 1.000000000000 H9 H 0.626775190000 1.104359460000 0.015128420000 1.000000000000 H10 H 0.565487660000 1.265042690000 0.165964510000 1.000000000000 H11 H 0.027027290000 1.862351960000 0.193924660000 1.000000000000 #END data_mol9_opt_19-QR-19-5091-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.4096 _cell_length_b 6.4714 _cell_length_c 25.008 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.925957030000 0.998777310000 0.956191590000 1.000000000000 C2 C 0.923722320000 1.001773220000 1.325716270000 1.000000000000 C3 C 1.083342320000 0.999905590000 0.969726170000 1.000000000000 C4 C 1.084729470000 1.001755650000 1.334876480000 1.000000000000 C5 C 1.482514010000 1.002841780000 1.114242290000 1.000000000000 C6 C 1.521098090000 1.002979170000 1.166720840000 1.000000000000 C7 C 0.810049990000 0.998294680000 0.997741900000 1.000000000000 C8 C 0.871693220000 1.001902120000 1.272159130000 1.000000000000 C9 C 1.283507020000 1.001555130000 1.043093810000 1.000000000000 C10 C 1.037124240000 1.000551340000 1.118186880000 1.000000000000 C11 C 1.357889070000 1.002031620000 1.298071170000 1.000000000000 C12 C 1.319621520000 1.002031070000 1.097482070000 1.000000000000 C13 C 1.126459900000 1.000519730000 1.024740890000 1.000000000000 C14 C 1.190093540000 1.001836880000 1.291050950000 1.000000000000 C15 C 1.193614740000 1.001585300000 1.136967790000 1.000000000000 C16 C 1.400587240000 1.002470490000 1.207272830000 1.000000000000 C17 C 1.000845190000 0.999977850000 1.063429520000 1.000000000000 C18 C 1.237326610000 1.001968390000 1.193710010000 1.000000000000 C19 C 1.126949100000 1.001885080000 1.238164940000 1.000000000000 N1 N 0.843500960000 0.998857750000 1.048855290000 1.000000000000 N2 N 0.967152260000 1.001954790000 1.230387210000 1.000000000000 N3 N 1.458590140000 1.002429250000 1.258664710000 1.000000000000 H1 H 0.887842470000 0.998231160000 0.914799610000 1.000000000000 H2 H 0.838254740000 1.001748550000 1.358108220000 1.000000000000 H3 H 1.175720290000 1.000293990000 0.939420690000 1.000000000000 H4 H 1.132649360000 1.001761470000 1.375172030000 1.000000000000 H5 H 1.574363260000 1.003259800000 1.083787420000 1.000000000000 H6 H 1.643131770000 1.003475380000 1.180492530000 1.000000000000 H7 H 0.684486210000 0.997370900000 0.987238740000 1.000000000000 H8 H 0.745033190000 1.002013890000 1.263378970000 1.000000000000 H9 H 1.380274450000 1.001951050000 1.014351720000 1.000000000000 H10 H 0.939171890000 1.000165500000 1.145884600000 1.000000000000 H11 H 1.406393420000 1.001944380000 1.338467380000 1.000000000000 #END data_mol9_opt_14-QR-14-4930-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.7322 _cell_length_b 3.5886 _cell_length_c 33.1488 _cell_angle_alpha 90.0 _cell_angle_beta 137.3285 _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 0.461396630000 0.967399960000 0.145716780000 1.000000000000 C2 C 1.250025670000 0.923488580000 0.368405910000 1.000000000000 C3 C 0.519203070000 1.036172460000 0.202553770000 1.000000000000 C4 C 1.299134160000 0.996392460000 0.423667140000 1.000000000000 C5 C 0.901083470000 1.199257450000 0.413280450000 1.000000000000 C6 C 1.020215760000 1.211362880000 0.456907900000 1.000000000000 C7 C 0.528828700000 0.910895670000 0.134998630000 1.000000000000 C8 C 1.126128090000 0.904858880000 0.319986270000 1.000000000000 C9 C 0.712622200000 1.117546590000 0.308774410000 1.000000000000 C10 C 0.827714600000 0.998742540000 0.277999060000 1.000000000000 C11 C 1.270690720000 1.124863020000 0.485810980000 1.000000000000 C12 C 0.835385470000 1.127727060000 0.352808110000 1.000000000000 C13 C 0.644591990000 1.049254990000 0.249135120000 1.000000000000 C14 C 1.224901190000 1.049005100000 0.429736400000 1.000000000000 C15 C 0.896556470000 1.066737970000 0.337724960000 1.000000000000 C16 C 1.084670810000 1.152895880000 0.444163520000 1.000000000000 C17 C 0.704131130000 0.988696670000 0.233687160000 1.000000000000 C18 C 1.025738250000 1.080325780000 0.385523080000 1.000000000000 C19 C 1.100394880000 1.025354650000 0.378285550000 1.000000000000 N1 N 0.644112620000 0.920034280000 0.176235120000 1.000000000000 N2 N 1.054461300000 0.952772740000 0.324235670000 1.000000000000 N3 N 1.205043470000 1.174329160000 0.493124040000 1.000000000000 H1 H 0.366013480000 0.955104750000 0.108913750000 1.000000000000 H2 H 1.303499430000 0.881059370000 0.361576880000 1.000000000000 H3 H 0.471459720000 1.080913910000 0.212794020000 1.000000000000 H4 H 1.393965130000 1.014249330000 0.462811850000 1.000000000000 H5 H 0.852924690000 1.243719350000 0.423268490000 1.000000000000 H6 H 1.072027520000 1.265023970000 0.502941090000 1.000000000000 H7 H 0.483339260000 0.856039980000 0.089830520000 1.000000000000 H8 H 1.084136870000 0.847494270000 0.275567190000 1.000000000000 H9 H 0.669022680000 1.164127780000 0.321315230000 1.000000000000 H10 H 0.868867040000 0.951706570000 0.264461810000 1.000000000000 H11 H 1.365842040000 1.143142130000 0.525192820000 1.000000000000 #END data_mol9_opt_14-QR-14-5207-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.8584 _cell_length_b 3.8398 _cell_length_c 22.4858 _cell_angle_alpha 90.0 _cell_angle_beta 110.2864 _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 0.321911820000 0.009088120000 0.027267500000 1.000000000000 C2 C 0.003543210000 -0.790974790000 -0.371893600000 1.000000000000 C3 C 0.380456540000 -0.112501530000 0.002921770000 1.000000000000 C4 C 0.067480620000 -0.903469260000 -0.391867920000 1.000000000000 C5 C 0.434319580000 -0.658590460000 -0.177988450000 1.000000000000 C6 C 0.406459920000 -0.794186940000 -0.237141230000 1.000000000000 C7 C 0.234550650000 -0.012982380000 -0.010480240000 1.000000000000 C8 C 0.026328190000 -0.645712500000 -0.310702810000 1.000000000000 C9 C 0.406690050000 -0.388549110000 -0.088748460000 1.000000000000 C10 C 0.232347530000 -0.406970960000 -0.154677350000 1.000000000000 C11 C 0.220899720000 -0.981920960000 -0.369106620000 1.000000000000 C12 C 0.376082900000 -0.527357470000 -0.149772930000 1.000000000000 C13 C 0.352432010000 -0.256906820000 -0.059201960000 1.000000000000 C14 C 0.152101210000 -0.869805200000 -0.351047030000 1.000000000000 C15 C 0.285989830000 -0.539213240000 -0.184652120000 1.000000000000 C16 C 0.317903370000 -0.811412420000 -0.273524500000 1.000000000000 C17 C 0.263200030000 -0.267122990000 -0.093254750000 1.000000000000 C18 C 0.256751170000 -0.687332900000 -0.248708180000 1.000000000000 C19 C 0.169354350000 -0.719462250000 -0.289896610000 1.000000000000 N1 N 0.205566240000 -0.143327790000 -0.067786230000 1.000000000000 N2 N 0.104768570000 -0.610725690000 -0.271487040000 1.000000000000 N3 N 0.299640210000 -0.955581820000 -0.332736770000 1.000000000000 H1 H 0.340468200000 0.121133300000 0.074353080000 1.000000000000 H2 H -0.062387130000 -0.811536040000 -0.401586070000 1.000000000000 H3 H 0.447670270000 -0.100976320000 0.029967960000 1.000000000000 H4 H 0.054248550000 -1.017974750000 -0.438443460000 1.000000000000 H5 H 0.501425250000 -0.646483730000 -0.150744190000 1.000000000000 H6 H 0.449047220000 -0.894953470000 -0.259606860000 1.000000000000 H7 H 0.187590200000 0.083423470000 0.008621360000 1.000000000000 H8 H -0.022619800000 -0.553971660000 -0.293275760000 1.000000000000 H9 H 0.474518650000 -0.382935580000 -0.063666660000 1.000000000000 H10 H 0.164887120000 -0.409665330000 -0.178554410000 1.000000000000 H11 H 0.207843570000 -1.096838150000 -0.415838380000 1.000000000000 #END data_mol9_opt_14-QR-14-3848-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.7243 _cell_length_b 3.6771 _cell_length_c 23.1911 _cell_angle_alpha 90.0 _cell_angle_beta 34.7615 _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 0.147240160000 0.955140920000 0.674549580000 1.000000000000 C2 C 0.534059430000 0.769422790000 0.591968300000 1.000000000000 C3 C 0.102954930000 1.059399410000 0.765854400000 1.000000000000 C4 C 0.483990380000 0.880305070000 0.686227130000 1.000000000000 C5 C 0.105828410000 1.270289650000 0.973073570000 1.000000000000 C6 C 0.146384350000 1.272251190000 0.984564850000 1.000000000000 C7 C 0.233675780000 0.852805820000 0.595970050000 1.000000000000 C8 C 0.497326260000 0.757912630000 0.572716660000 1.000000000000 C9 C 0.105316470000 1.164418770000 0.869593180000 1.000000000000 C10 C 0.275217570000 0.953262150000 0.705486250000 1.000000000000 C11 C 0.344282260000 1.093289240000 0.857766920000 1.000000000000 C12 C 0.148745110000 1.163121880000 0.879238260000 1.000000000000 C13 C 0.144428260000 1.062583270000 0.779570630000 1.000000000000 C14 C 0.399127850000 0.976862460000 0.758941990000 1.000000000000 C15 C 0.236759650000 1.054494000000 0.795081070000 1.000000000000 C16 C 0.233484800000 1.167146770000 0.903448780000 1.000000000000 C17 C 0.231475210000 0.954782700000 0.695809130000 1.000000000000 C18 C 0.279845360000 1.057651120000 0.808734540000 1.000000000000 C19 C 0.367223480000 0.957202070000 0.732882000000 1.000000000000 N1 N 0.274657340000 0.851043900000 0.604760050000 1.000000000000 N2 N 0.418283530000 0.846429430000 0.639049410000 1.000000000000 N3 N 0.265731070000 1.183838130000 0.926765450000 1.000000000000 H1 H 0.118148020000 0.948822740000 0.660823550000 1.000000000000 H2 H 0.599590760000 0.692560840000 0.533689320000 1.000000000000 H3 H 0.037003230000 1.139592100000 0.827861520000 1.000000000000 H4 H 0.508365560000 0.895076660000 0.705974980000 1.000000000000 H5 H 0.039913000000 1.350126770000 1.034802160000 1.000000000000 H6 H 0.115516090000 1.352133790000 1.054577000000 1.000000000000 H7 H 0.269318070000 0.769523640000 0.523057100000 1.000000000000 H8 H 0.535057350000 0.671284280000 0.498929130000 1.000000000000 H9 H 0.039372290000 1.246984230000 0.933880780000 1.000000000000 H10 H 0.340507730000 0.870337630000 0.640722560000 1.000000000000 H11 H 0.368556830000 1.108585680000 0.877827480000 1.000000000000 #END data_mol9_opt_14-QR-14-2854-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7872 _cell_length_b 21.2668 _cell_length_c 16.6663 _cell_angle_alpha 90.0 _cell_angle_beta 96.3187 _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 0.484840450000 0.909472810000 0.894982000000 1.000000000000 C2 C 0.289972180000 1.119075740000 0.406395840000 1.000000000000 C3 C 0.640121250000 0.966498280000 0.912813520000 1.000000000000 C4 C 0.449542070000 1.174873030000 0.430909380000 1.000000000000 C5 C 0.975281550000 1.173932440000 0.812558390000 1.000000000000 C6 C 0.986909830000 1.215950870000 0.752036610000 1.000000000000 C7 C 0.343528050000 0.896803910000 0.813808730000 1.000000000000 C8 C 0.265589490000 1.072189610000 0.465265450000 1.000000000000 C9 C 0.807977050000 1.071009450000 0.861339470000 1.000000000000 C10 C 0.514682380000 1.036535280000 0.706255280000 1.000000000000 C11 C 0.748656370000 1.239664160000 0.541585460000 1.000000000000 C12 C 0.816579110000 1.113303030000 0.797710290000 1.000000000000 C13 C 0.655753840000 1.011333290000 0.849939410000 1.000000000000 C14 C 0.580686550000 1.182978080000 0.512718690000 1.000000000000 C15 C 0.666106460000 1.096280750000 0.716963830000 1.000000000000 C16 C 0.841387130000 1.201269710000 0.671136550000 1.000000000000 C17 C 0.505960620000 0.993990490000 0.770341440000 1.000000000000 C18 C 0.681072680000 1.142312880000 0.651960950000 1.000000000000 C19 C 0.544467540000 1.132992080000 0.568180990000 1.000000000000 N1 N 0.351288890000 0.936384370000 0.753891230000 1.000000000000 N2 N 0.385475930000 1.078357190000 0.542113630000 1.000000000000 N3 N 0.873161310000 1.248788240000 0.616477380000 1.000000000000 H1 H 0.467154550000 0.873967030000 0.941003400000 1.000000000000 H2 H 0.185339950000 1.110696610000 0.344201020000 1.000000000000 H3 H 0.751253790000 0.978196820000 0.973798350000 1.000000000000 H4 H 0.477007240000 1.212893950000 0.388604160000 1.000000000000 H5 H 1.085998750000 1.185376460000 0.873618110000 1.000000000000 H6 H 1.104986740000 1.262077670000 0.761563690000 1.000000000000 H7 H 0.219449900000 0.851479060000 0.799194910000 1.000000000000 H8 H 0.141049040000 1.027387210000 0.448052320000 1.000000000000 H9 H 0.922771210000 1.084977120000 0.921257660000 1.000000000000 H10 H 0.399250290000 1.021598990000 0.647445740000 1.000000000000 H11 H 0.776523220000 1.277936410000 0.499286990000 1.000000000000 #END data_mol9_opt_14-QR-14-2707-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.8379 _cell_length_b 3.6577 _cell_length_c 23.2639 _cell_angle_alpha 90.0 _cell_angle_beta 92.338 _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 0.145460170000 0.004916830000 0.321429860000 1.000000000000 C2 C 0.534465210000 0.250928640000 0.625964900000 1.000000000000 C3 C 0.101550810000 -0.088800930000 0.368577970000 1.000000000000 C4 C 0.484496820000 0.153868910000 0.670363050000 1.000000000000 C5 C 0.105844680000 -0.252179900000 0.579144260000 1.000000000000 C6 C 0.146662190000 -0.241708610000 0.631301150000 1.000000000000 C7 C 0.231908190000 0.108151210000 0.329238010000 1.000000000000 C8 C 0.497520580000 0.247902970000 0.569833740000 1.000000000000 C9 C 0.104668310000 -0.170418750000 0.474904450000 1.000000000000 C10 C 0.274546680000 0.040050520000 0.480576790000 1.000000000000 C11 C 0.344814680000 -0.046680100000 0.702453790000 1.000000000000 C12 C 0.148441760000 -0.157645390000 0.528063390000 1.000000000000 C13 C 0.143405650000 -0.080330040000 0.423852250000 1.000000000000 C14 C 0.399517570000 0.056538540000 0.658275980000 1.000000000000 C15 C 0.236464360000 -0.049389590000 0.531855120000 1.000000000000 C16 C 0.233763150000 -0.136151540000 0.637232490000 1.000000000000 C17 C 0.230435850000 0.027298220000 0.427078300000 1.000000000000 C18 C 0.279886720000 -0.039742350000 0.588698600000 1.000000000000 C19 C 0.367381600000 0.061232580000 0.600158520000 1.000000000000 N1 N 0.273239760000 0.120273440000 0.379080840000 1.000000000000 N2 N 0.418358910000 0.158361840000 0.557177300000 1.000000000000 N3 N 0.266234310000 -0.138568690000 0.692939750000 1.000000000000 H1 H 0.116059630000 0.002324980000 0.278547060000 1.000000000000 H2 H 0.600087650000 0.327676590000 0.633160770000 1.000000000000 H3 H 0.035601560000 -0.169186680000 0.364675220000 1.000000000000 H4 H 0.509057980000 0.150343560000 0.714599460000 1.000000000000 H5 H 0.039937580000 -0.332377480000 0.574996320000 1.000000000000 H6 H 0.116013230000 -0.311521780000 0.670576190000 1.000000000000 H7 H 0.267246480000 0.183159500000 0.291866900000 1.000000000000 H8 H 0.535188160000 0.323028350000 0.533604240000 1.000000000000 H9 H 0.038736490000 -0.252576640000 0.473296630000 1.000000000000 H10 H 0.339821960000 0.122245890000 0.481050870000 1.000000000000 H11 H 0.369254860000 -0.050355060000 0.746909770000 1.000000000000 #END data_mol9_opt_19-QR-19-158-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3557 _cell_length_b 12.5486 _cell_length_c 3.6269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.634614780000 0.013071570000 0.344130660000 1.000000000000 C2 C 0.721710180000 0.716230660000 0.067897350000 1.000000000000 C3 C 0.595226730000 0.064826720000 0.253651670000 1.000000000000 C4 C 0.680365810000 0.760158260000 -0.023104620000 1.000000000000 C5 C 0.521152870000 0.405806510000 -0.059959480000 1.000000000000 C6 C 0.523025450000 0.512043540000 -0.119974240000 1.000000000000 C7 C 0.675683520000 0.073033710000 0.371970450000 1.000000000000 C8 C 0.723205610000 0.605751180000 0.136208560000 1.000000000000 C9 C 0.558286010000 0.237539150000 0.096009120000 1.000000000000 C10 C 0.642483540000 0.339822930000 0.165343180000 1.000000000000 C11 C 0.597939810000 0.735086730000 -0.136938610000 1.000000000000 C12 C 0.561259340000 0.347033390000 0.036406730000 1.000000000000 C13 C 0.596449450000 0.176677520000 0.190156760000 1.000000000000 C14 C 0.641628280000 0.694096560000 -0.044399580000 1.000000000000 C15 C 0.604570830000 0.401407410000 0.071156050000 1.000000000000 C16 C 0.565104890000 0.569345870000 -0.089015100000 1.000000000000 C17 C 0.639472180000 0.229590800000 0.225145150000 1.000000000000 C18 C 0.606047510000 0.516623890000 0.005631120000 1.000000000000 C19 C 0.646286900000 0.583058260000 0.029055760000 1.000000000000 N1 N 0.678605100000 0.175864480000 0.316411890000 1.000000000000 N2 N 0.687626230000 0.541965380000 0.118459420000 1.000000000000 N3 N 0.561484620000 0.676695080000 -0.158634510000 1.000000000000 H1 H 0.635230920000 -0.072023650000 0.394716690000 1.000000000000 H2 H 0.752390800000 0.763811350000 0.087657030000 1.000000000000 H3 H 0.563153450000 0.022385340000 0.229320930000 1.000000000000 H4 H 0.676866330000 0.844733980000 -0.078899060000 1.000000000000 H5 H 0.489186160000 0.362996340000 -0.083849080000 1.000000000000 H6 H 0.493268510000 0.558378160000 -0.193290050000 1.000000000000 H7 H 0.707177860000 0.032302090000 0.443889310000 1.000000000000 H8 H 0.755357110000 0.568207190000 0.209170230000 1.000000000000 H9 H 0.525393170000 0.198796200000 0.068206730000 1.000000000000 H10 H 0.675451240000 0.376384180000 0.194579560000 1.000000000000 H11 H 0.594309890000 0.819942200000 -0.193275590000 1.000000000000 #END data_mol9_opt_14-QR-14-5533-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.9573 _cell_length_b 3.7059 _cell_length_c 48.2317 _cell_angle_alpha 90.0 _cell_angle_beta 140.8889 _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 0.371937080000 0.176354530000 0.334814200000 1.000000000000 C2 C 0.280442710000 0.213723940000 0.508257090000 1.000000000000 C3 C 0.204299160000 0.054008350000 0.307727160000 1.000000000000 C4 C 0.109806700000 0.089970960000 0.478283510000 1.000000000000 C5 C -0.249093620000 -0.244324340000 0.290553900000 1.000000000000 C6 C -0.302830650000 -0.268694750000 0.306891280000 1.000000000000 C7 C 0.482293040000 0.271539180000 0.378872830000 1.000000000000 C8 C 0.348586330000 0.247959370000 0.494292340000 1.000000000000 C9 C -0.023233780000 -0.095782650000 0.299547360000 1.000000000000 C10 C 0.214746180000 0.105062460000 0.387017700000 1.000000000000 C11 C -0.166184510000 -0.126230960000 0.402974010000 1.000000000000 C12 C -0.074780470000 -0.118584990000 0.317323970000 1.000000000000 C13 C 0.145312560000 0.025620250000 0.324315230000 1.000000000000 C14 C 0.010936410000 0.003366510000 0.435379410000 1.000000000000 C15 C 0.046671490000 -0.015859690000 0.362568320000 1.000000000000 C16 C -0.187414560000 -0.170008750000 0.351461020000 1.000000000000 C17 C 0.266531060000 0.128111920000 0.369097530000 1.000000000000 C18 C -0.013446240000 -0.044139600000 0.379823450000 1.000000000000 C19 C 0.090502170000 0.046422930000 0.424088370000 1.000000000000 N1 N 0.434394890000 0.250298780000 0.395690210000 1.000000000000 N2 N 0.259534040000 0.169304030000 0.454454080000 1.000000000000 N3 N -0.261221490000 -0.209255630000 0.363147750000 1.000000000000 H1 H 0.422223080000 0.202248490000 0.323535620000 1.000000000000 H2 H 0.361464070000 0.283560150000 0.541585410000 1.000000000000 H3 H 0.115626300000 -0.021551640000 0.273926600000 1.000000000000 H4 H 0.049395930000 0.057243820000 0.486929960000 1.000000000000 H5 H -0.337166940000 -0.319539550000 0.256797810000 1.000000000000 H6 H -0.433764160000 -0.362578740000 0.287397520000 1.000000000000 H7 H 0.615954050000 0.369219520000 0.400619630000 1.000000000000 H8 H 0.483253030000 0.344979070000 0.517141780000 1.000000000000 H9 H -0.116892940000 -0.174585390000 0.265544390000 1.000000000000 H10 H 0.309914390000 0.184652400000 0.420785070000 1.000000000000 H11 H -0.227259050000 -0.159247340000 0.411537430000 1.000000000000 #END data_mol9_opt_15-QR-15-12268-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.9056 _cell_length_b 3.7144 _cell_length_c 23.2357 _cell_angle_alpha 90.0 _cell_angle_beta 71.3507 _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 0.340662880000 1.311838290000 0.385320240000 1.000000000000 C2 C 0.502725590000 2.007743220000 0.625796630000 1.000000000000 C3 C 0.310988550000 1.403120770000 0.439485100000 1.000000000000 C4 C 0.470320930000 2.094147560000 0.678042610000 1.000000000000 C5 C 0.283902190000 1.843777230000 0.648683330000 1.000000000000 C6 C 0.298121000000 1.959745460000 0.693988780000 1.000000000000 C7 C 0.385040520000 1.341880850000 0.379039670000 1.000000000000 C8 C 0.491075310000 1.883530090000 0.575949080000 1.000000000000 C9 C 0.297799390000 1.625506880000 0.544991000000 1.000000000000 C10 C 0.386348240000 1.664206320000 0.523019950000 1.000000000000 C11 C 0.392457500000 2.140825610000 0.732594450000 1.000000000000 C12 C 0.313411250000 1.743489070000 0.590863470000 1.000000000000 C13 C 0.325290510000 1.525066500000 0.487791860000 1.000000000000 C14 C 0.427333120000 2.055924940000 0.679771840000 1.000000000000 C15 C 0.359170130000 1.765223410000 0.580337910000 1.000000000000 C16 C 0.343103290000 1.985962420000 0.685731850000 1.000000000000 C17 C 0.370612320000 1.545612510000 0.476850360000 1.000000000000 C18 C 0.374093220000 1.891083100000 0.629919390000 1.000000000000 C19 C 0.418489940000 1.928356570000 0.627159190000 1.000000000000 N1 N 0.399822800000 1.452359800000 0.422020500000 1.000000000000 N2 N 0.451225290000 1.845010780000 0.576167040000 1.000000000000 N3 N 0.352455890000 2.108479120000 0.735893570000 1.000000000000 H1 H 0.331185500000 1.217795720000 0.347336410000 1.000000000000 H2 H 0.536215120000 2.032683510000 0.622339820000 1.000000000000 H3 H 0.276848170000 1.384507440000 0.446322540000 1.000000000000 H4 H 0.477102170000 2.191194110000 0.718078770000 1.000000000000 H5 H 0.249816010000 1.824605120000 0.655274250000 1.000000000000 H6 H 0.276545310000 2.037368480000 0.738087130000 1.000000000000 H7 H 0.408844000000 1.269653440000 0.336016270000 1.000000000000 H8 H 0.515878890000 1.812408250000 0.533831970000 1.000000000000 H9 H 0.263349910000 1.611730860000 0.554109730000 1.000000000000 H10 H 0.420609060000 1.675474820000 0.512880960000 1.000000000000 H11 H 0.399150690000 2.238466230000 0.772855360000 1.000000000000 #END data_mol9_opt_19-QR-19-1327-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.5265 _cell_length_b 12.0164 _cell_length_c 20.8296 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.663806810000 0.988584390000 0.386095020000 1.000000000000 C2 C 1.584665040000 0.379192680000 0.269707170000 1.000000000000 C3 C 0.559136480000 0.901602650000 0.417916720000 1.000000000000 C4 C 1.466737340000 0.298049540000 0.304004760000 1.000000000000 C5 C 0.568253160000 0.499078410000 0.464271200000 1.000000000000 C6 C 0.665222010000 0.396608670000 0.456787300000 1.000000000000 C7 C 0.869051480000 0.967561490000 0.346522050000 1.000000000000 C8 C 1.496574290000 0.488932530000 0.274360740000 1.000000000000 C9 C 0.565825660000 0.698255210000 0.440837870000 1.000000000000 C10 C 0.969121500000 0.675406380000 0.360835190000 1.000000000000 C11 C 1.135976950000 0.246774780000 0.378430610000 1.000000000000 C12 C 0.669473630000 0.593615230000 0.432107200000 1.000000000000 C13 C 0.658124950000 0.793044460000 0.410573170000 1.000000000000 C14 C 1.265324210000 0.327187600000 0.341951310000 1.000000000000 C15 C 0.878376690000 0.580138910000 0.390838450000 1.000000000000 C16 C 0.872022090000 0.379124040000 0.416469510000 1.000000000000 C17 C 0.864766610000 0.780731850000 0.369666510000 1.000000000000 C18 C 0.981315080000 0.468505750000 0.383149590000 1.000000000000 C19 C 1.188681800000 0.440384630000 0.343850710000 1.000000000000 N1 N 0.966803960000 0.869412350000 0.338176250000 1.000000000000 N2 N 1.308960100000 0.518744510000 0.309388970000 1.000000000000 N3 N 0.949430840000 0.270501350000 0.413847750000 1.000000000000 H1 H 0.594350090000 1.072595470000 0.390331450000 1.000000000000 H2 H 1.740144380000 0.360766330000 0.239900300000 1.000000000000 H3 H 0.402557870000 0.913718390000 0.448579820000 1.000000000000 H4 H 1.525271260000 0.211875990000 0.302502990000 1.000000000000 H5 H 0.411743450000 0.511654950000 0.494851710000 1.000000000000 H6 H 0.592499300000 0.323788110000 0.480531620000 1.000000000000 H7 H 0.953310460000 1.036471780000 0.321048150000 1.000000000000 H8 H 1.585352130000 0.555355520000 0.247846560000 1.000000000000 H9 H 0.409300650000 0.705989340000 0.472024730000 1.000000000000 H10 H 1.124072350000 0.669881330000 0.329697940000 1.000000000000 H11 H 1.194316740000 0.160203660000 0.377054820000 1.000000000000 #END data_mol9_opt_19-QR-19-251-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.1773 _cell_length_b 4.0306 _cell_length_c 11.4633 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.416824240000 0.849312100000 0.766003340000 1.000000000000 C2 C 0.452270500000 2.050826490000 1.446629170000 1.000000000000 C3 C 0.373011710000 0.914393880000 0.801276200000 1.000000000000 C4 C 0.407011360000 2.103709070000 1.473741710000 1.000000000000 C5 C 0.272272310000 1.438948480000 1.093491290000 1.000000000000 C6 C 0.266163300000 1.615523930000 1.192545040000 1.000000000000 C7 C 0.453942890000 0.969032380000 0.834916180000 1.000000000000 C8 C 0.462128660000 1.868450950000 1.344813530000 1.000000000000 C9 C 0.322580250000 1.180127770000 0.949516400000 1.000000000000 C10 C 0.400236580000 1.391410900000 1.071669090000 1.000000000000 C11 C 0.325293650000 2.022184530000 1.423522100000 1.000000000000 C12 C 0.317357700000 1.362122370000 1.052027680000 1.000000000000 C13 C 0.365841700000 1.099243630000 0.905427900000 1.000000000000 C14 C 0.372699570000 1.975606310000 1.399850510000 1.000000000000 C15 C 0.357174910000 1.473614370000 1.116509170000 1.000000000000 C16 C 0.304506760000 1.731365110000 1.259319830000 1.000000000000 C17 C 0.405471770000 1.208321100000 0.968439050000 1.000000000000 C18 C 0.349998030000 1.664500900000 1.223807900000 1.000000000000 C19 C 0.385805270000 1.793945390000 1.298536880000 1.000000000000 N1 N 0.449174560000 1.139841270000 0.931258450000 1.000000000000 N2 N 0.430847820000 1.745676050000 1.274060650000 1.000000000000 N3 N 0.292733130000 1.907407260000 1.357558790000 1.000000000000 H1 H 0.423844330000 0.709539950000 0.687254800000 1.000000000000 H2 H 0.479805390000 2.144377700000 1.500769610000 1.000000000000 H3 H 0.343692870000 0.828142240000 0.751523990000 1.000000000000 H4 H 0.397080550000 2.242037090000 1.550936310000 1.000000000000 H5 H 0.243090770000 1.352093580000 1.043439360000 1.000000000000 H6 H 0.232501620000 1.677197400000 1.225811240000 1.000000000000 H7 H 0.488924870000 0.918103960000 0.807310580000 1.000000000000 H8 H 0.497584260000 1.821579520000 1.320618070000 1.000000000000 H9 H 0.292151270000 1.099594010000 0.902922720000 1.000000000000 H10 H 0.430906570000 1.468353800000 1.116268820000 1.000000000000 H11 H 0.315205160000 2.161051090000 1.500911310000 1.000000000000 #END data_mol9_opt_19-QR-19-3064-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9455 _cell_length_b 12.3156 _cell_length_c 27.9621 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.681780520000 0.891106500000 0.906815840000 1.000000000000 C2 C 1.580983430000 0.294258700000 0.751832090000 1.000000000000 C3 C 0.609105400000 0.805972790000 0.936412710000 1.000000000000 C4 C 1.496868360000 0.214830860000 0.784193240000 1.000000000000 C5 C 0.693641790000 0.411870420000 0.965503150000 1.000000000000 C6 C 0.796022210000 0.311517590000 0.952266200000 1.000000000000 C7 C 0.860559110000 0.870473190000 0.863489390000 1.000000000000 C8 C 1.484483940000 0.401731520000 0.762468530000 1.000000000000 C9 C 0.653440480000 0.606881490000 0.950605250000 1.000000000000 C10 C 1.001143130000 0.584412810000 0.864023270000 1.000000000000 C11 C 1.225950380000 0.164696760000 0.860899720000 1.000000000000 C12 C 0.761633350000 0.504406320000 0.935979570000 1.000000000000 C13 C 0.713998140000 0.699663700000 0.923084230000 1.000000000000 C14 C 1.320081970000 0.243404570000 0.826143660000 1.000000000000 C15 C 0.942000420000 0.491162000000 0.891240810000 1.000000000000 C16 C 0.975446330000 0.294348160000 0.908324530000 1.000000000000 C17 C 0.892297220000 0.687558160000 0.878776620000 1.000000000000 C18 C 1.051046210000 0.381838420000 0.877350560000 1.000000000000 C19 C 1.232688090000 0.354259170000 0.834011210000 1.000000000000 N1 N 0.962395790000 0.774355870000 0.849621790000 1.000000000000 N2 N 1.319302830000 0.430961890000 0.801339590000 1.000000000000 N3 N 1.062584110000 0.187972490000 0.899924150000 1.000000000000 H1 H 0.606734080000 0.973374710000 0.915578140000 1.000000000000 H2 H 1.716619520000 0.276183690000 0.719116190000 1.000000000000 H3 H 0.473472830000 0.817873290000 0.969771200000 1.000000000000 H4 H 1.563522840000 0.130441000000 0.778150930000 1.000000000000 H5 H 0.557952070000 0.424222470000 0.998801910000 1.000000000000 H6 H 0.748210560000 0.240235660000 0.973889420000 1.000000000000 H7 H 0.919293700000 0.937918760000 0.839756230000 1.000000000000 H8 H 1.546673170000 0.466753160000 0.737656800000 1.000000000000 H9 H 0.518709940000 0.614491790000 0.984297100000 1.000000000000 H10 H 1.134093850000 0.578965980000 0.830499720000 1.000000000000 H11 H 1.292596640000 0.079916550000 0.854956960000 1.000000000000 #END data_mol9_opt_15-QR-15-7879-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.8336 _cell_length_b 8.4223 _cell_length_c 24.905 _cell_angle_alpha 90.0 _cell_angle_beta 27.9254 _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 0.121733880000 0.325822120000 0.423905240000 1.000000000000 C2 C 0.125433800000 0.330696030000 0.049204940000 1.000000000000 C3 C 0.123053220000 0.168778310000 0.408886760000 1.000000000000 C4 C 0.127299090000 0.170019180000 0.038039070000 1.000000000000 C5 C 0.127916290000 -0.228728770000 0.258656440000 1.000000000000 C6 C 0.129002100000 -0.266870670000 0.204859610000 1.000000000000 C7 C 0.121315840000 0.441847030000 0.382688770000 1.000000000000 C8 C 0.124056350000 0.382249720000 0.104382790000 1.000000000000 C9 C 0.125416540000 -0.030547400000 0.332724020000 1.000000000000 C10 C 0.124330400000 0.215989640000 0.258589970000 1.000000000000 C11 C 0.129573720000 -0.102963760000 0.072534920000 1.000000000000 C12 C 0.126334740000 -0.066214220000 0.277176430000 1.000000000000 C13 C 0.123986770000 0.126122630000 0.352689210000 1.000000000000 C14 C 0.127771160000 0.064508600000 0.081495790000 1.000000000000 C15 C 0.125760940000 0.059878420000 0.238194680000 1.000000000000 C16 C 0.128533530000 -0.146256420000 0.164699130000 1.000000000000 C17 C 0.123453660000 0.251819320000 0.314467550000 1.000000000000 C18 C 0.126839930000 0.016644920000 0.180118910000 1.000000000000 C19 C 0.126323980000 0.127165330000 0.136077470000 1.000000000000 N1 N 0.122116030000 0.408814490000 0.330547940000 1.000000000000 N2 N 0.124465300000 0.286643220000 0.145847620000 1.000000000000 N3 N 0.129901020000 -0.203790940000 0.111700420000 1.000000000000 H1 H 0.121012350000 0.363580920000 0.466210660000 1.000000000000 H2 H 0.124985870000 0.416259030000 0.017189240000 1.000000000000 H3 H 0.123424160000 0.076326750000 0.438877330000 1.000000000000 H4 H 0.128378550000 0.122470020000 -0.003525510000 1.000000000000 H5 H 0.128264740000 -0.320653950000 0.288819580000 1.000000000000 H6 H 0.130259250000 -0.388610970000 0.189693390000 1.000000000000 H7 H 0.120279150000 0.567140830000 0.394358920000 1.000000000000 H8 H 0.122518170000 0.508637240000 0.114816950000 1.000000000000 H9 H 0.125852880000 -0.127369990000 0.361076730000 1.000000000000 H10 H 0.123861620000 0.313987500000 0.231318840000 1.000000000000 H11 H 0.130707070000 -0.151094490000 0.030815780000 1.000000000000 #END data_mol9_opt_15-QR-15-6166-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 38.7712 _cell_length_b 3.6103 _cell_length_c 33.3087 _cell_angle_alpha 90.0 _cell_angle_beta 144.708 _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 0.391556280000 0.796510530000 0.571221510000 1.000000000000 C2 C 0.127845510000 1.112458720000 0.110082970000 1.000000000000 C3 C 0.338329240000 0.873285420000 0.538866630000 1.000000000000 C4 C 0.076676560000 1.184996150000 0.082773060000 1.000000000000 C5 C 0.124460610000 1.161054010000 0.319189210000 1.000000000000 C6 C 0.076213290000 1.221086240000 0.249850560000 1.000000000000 C7 C 0.393899330000 0.784021740000 0.530724540000 1.000000000000 C8 C 0.180606370000 1.046568690000 0.182108140000 1.000000000000 C9 C 0.230451310000 1.018656360000 0.427594810000 1.000000000000 C10 C 0.244903620000 0.980991550000 0.358035710000 1.000000000000 C11 C 0.027353840000 1.264455860000 0.101834400000 1.000000000000 C12 C 0.181541820000 1.079897520000 0.356132560000 1.000000000000 C13 C 0.287039340000 0.938117380000 0.465939190000 1.000000000000 C14 C 0.078858930000 1.190617080000 0.127129220000 1.000000000000 C15 C 0.188163350000 1.061664770000 0.319211540000 1.000000000000 C16 C 0.080544960000 1.205855820000 0.211052780000 1.000000000000 C17 C 0.294116960000 0.919201990000 0.429969910000 1.000000000000 C18 C 0.135458180000 1.127787940000 0.244055570000 1.000000000000 C19 C 0.134214230000 1.120674970000 0.199407320000 1.000000000000 N1 N 0.348077330000 0.841581280000 0.463619630000 1.000000000000 N2 N 0.184061420000 1.049882120000 0.224874100000 1.000000000000 N3 N 0.027684190000 1.272479500000 0.141147890000 1.000000000000 H1 H 0.431712720000 0.745299940000 0.626645340000 1.000000000000 H2 H 0.128338130000 1.105308700000 0.078048960000 1.000000000000 H3 H 0.334450520000 0.885615210000 0.567633210000 1.000000000000 H4 H 0.034555330000 1.238284520000 0.027723260000 1.000000000000 H5 H 0.120837110000 1.173096770000 0.348196070000 1.000000000000 H6 H 0.032573110000 1.282716250000 0.220649770000 1.000000000000 H7 H 0.436151950000 0.722977110000 0.556168030000 1.000000000000 H8 H 0.221992320000 0.988349700000 0.205563320000 1.000000000000 H9 H 0.224237740000 1.034085500000 0.453976540000 1.000000000000 H10 H 0.252193680000 0.964222260000 0.333075620000 1.000000000000 H11 H -0.015007040000 1.317901450000 0.046596270000 1.000000000000 #END data_mol9_opt_14-QR-14-910-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.9863 _cell_length_b 3.8371 _cell_length_c 30.3736 _cell_angle_alpha 90.0 _cell_angle_beta 23.4811 _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 0.285585000000 0.334117430000 0.373123230000 1.000000000000 C2 C 0.758634970000 -0.538394470000 -0.260167740000 1.000000000000 C3 C 0.395231010000 0.387907810000 0.292598980000 1.000000000000 C4 C 0.864795860000 -0.470600600000 -0.334616390000 1.000000000000 C5 C 0.814777640000 0.265769520000 -0.100797770000 1.000000000000 C6 C 0.904768800000 0.163859580000 -0.204951610000 1.000000000000 C7 C 0.270969900000 0.173138340000 0.344013820000 1.000000000000 C8 C 0.659374480000 -0.441811070000 -0.149232270000 1.000000000000 C9 C 0.606767040000 0.324282200000 0.093802540000 1.000000000000 C10 C 0.558715460000 0.013088370000 0.054640640000 1.000000000000 C11 C 0.977703570000 -0.233266520000 -0.371024950000 1.000000000000 C12 C 0.697759800000 0.216011150000 -0.012695750000 1.000000000000 C13 C 0.491133200000 0.281840170000 0.182484790000 1.000000000000 C14 C 0.870311030000 -0.309521360000 -0.297795490000 1.000000000000 C15 C 0.674572430000 0.054220110000 -0.034573570000 1.000000000000 C16 C 0.886172980000 0.002709460000 -0.230670640000 1.000000000000 C17 C 0.467152990000 0.122281660000 0.161822920000 1.000000000000 C18 C 0.773042120000 -0.055220030000 -0.147893130000 1.000000000000 C19 C 0.765395480000 -0.220551570000 -0.183966360000 1.000000000000 N1 N 0.356196360000 0.070940170000 0.244117890000 1.000000000000 N2 N 0.661718650000 -0.290996130000 -0.112327400000 1.000000000000 N3 N 0.986155830000 -0.085616490000 -0.340058780000 1.000000000000 H1 H 0.210104000000 0.410902740000 0.458031910000 1.000000000000 H2 H 0.750107220000 -0.661712030000 -0.284610190000 1.000000000000 H3 H 0.410486750000 0.509611270000 0.310975110000 1.000000000000 H4 H 0.944621620000 -0.538560310000 -0.421272250000 1.000000000000 H5 H 0.829531410000 0.387485440000 -0.081969390000 1.000000000000 H6 H 0.993995750000 0.198454270000 -0.273052490000 1.000000000000 H7 H 0.183871780000 0.129567840000 0.407748370000 1.000000000000 H8 H 0.573839230000 -0.491599000000 -0.087953430000 1.000000000000 H9 H 0.626603370000 0.444740470000 0.107894470000 1.000000000000 H10 H 0.536843660000 -0.105592460000 0.042774780000 1.000000000000 H11 H 1.058001800000 -0.300997390000 -0.458076010000 1.000000000000 #END data_mol9_opt_19-QR-19-4530-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.0498 _cell_length_b 11.5361 _cell_length_c 3.8448 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.832588530000 0.211453600000 0.858347860000 1.000000000000 C2 C 1.013835830000 -0.420267470000 1.063085360000 1.000000000000 C3 C 0.809848740000 0.122102680000 0.714599940000 1.000000000000 C4 C 0.988186730000 -0.503781850000 0.915170940000 1.000000000000 C5 C 0.806028890000 -0.293263120000 0.411668980000 1.000000000000 C6 C 0.824466960000 -0.399397190000 0.404194660000 1.000000000000 C7 C 0.874540270000 0.189044790000 0.992563870000 1.000000000000 C8 C 0.997408020000 -0.306591790000 1.082335980000 1.000000000000 C9 C 0.808387630000 -0.087703990000 0.562932310000 1.000000000000 C10 C 0.891100490000 -0.112672120000 0.840785010000 1.000000000000 C11 C 0.919115230000 -0.555764170000 0.634420510000 1.000000000000 C12 C 0.828248760000 -0.196030440000 0.558365540000 1.000000000000 C13 C 0.828717090000 0.009769040000 0.703517670000 1.000000000000 C14 C 0.947062790000 -0.473080510000 0.790308780000 1.000000000000 C15 C 0.871084220000 -0.210644040000 0.700970890000 1.000000000000 C16 C 0.866790050000 -0.418159580000 0.542267420000 1.000000000000 C17 C 0.871081770000 -0.003655280000 0.845448510000 1.000000000000 C18 C 0.890666640000 -0.326213710000 0.690640600000 1.000000000000 C19 C 0.933036020000 -0.355881670000 0.820625160000 1.000000000000 N1 N 0.893306500000 0.087460220000 0.988562280000 1.000000000000 N2 N 0.959138530000 -0.275239350000 0.968085150000 1.000000000000 N3 N 0.881049210000 -0.530632390000 0.515991300000 1.000000000000 H1 H 0.819447030000 0.298351520000 0.872206990000 1.000000000000 H2 H 1.045654320000 -0.439757250000 1.162536820000 1.000000000000 H3 H 0.777786780000 0.135149110000 0.609199220000 1.000000000000 H4 H 0.998913590000 -0.592993700000 0.892190160000 1.000000000000 H5 H 0.773995270000 -0.279734670000 0.306642490000 1.000000000000 H6 H 0.808405440000 -0.474335600000 0.295143450000 1.000000000000 H7 H 0.892824530000 0.259822100000 1.107448580000 1.000000000000 H8 H 1.016824270000 -0.238185630000 1.197666200000 1.000000000000 H9 H 0.776269030000 -0.079183830000 0.454223350000 1.000000000000 H10 H 0.922931230000 -0.118903020000 0.950019870000 1.000000000000 H11 H 0.929774270000 -0.645405320000 0.611080920000 1.000000000000 #END data_mol9_opt_33-QR-33-168-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.0234 _cell_length_b 7.5833 _cell_length_c 11.387 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.129711410000 0.688159630000 0.218226160000 1.000000000000 C2 C 0.024965950000 1.752437540000 -0.148552930000 1.000000000000 C3 C 0.207019300000 0.759935240000 0.201631080000 1.000000000000 C4 C 0.105336500000 1.812794530000 -0.160303200000 1.000000000000 C5 C 0.372180500000 1.259787140000 0.050575610000 1.000000000000 C6 C 0.377336940000 1.419239010000 -0.002020130000 1.000000000000 C7 C 0.058333080000 0.783770350000 0.179342500000 1.000000000000 C8 C 0.013193140000 1.586939960000 -0.094800230000 1.000000000000 C9 C 0.289591600000 1.013114680000 0.124904700000 1.000000000000 C10 C 0.141575630000 1.178183160000 0.055317530000 1.000000000000 C11 C 0.256384950000 1.764085970000 -0.128646150000 1.000000000000 C12 C 0.292949030000 1.177425880000 0.070290800000 1.000000000000 C13 C 0.213812210000 0.927476590000 0.146210160000 1.000000000000 C14 C 0.171911420000 1.708552060000 -0.118789680000 1.000000000000 C15 C 0.216948170000 1.264939080000 0.033599020000 1.000000000000 C16 C 0.303866410000 1.511009890000 -0.039826360000 1.000000000000 C17 C 0.138234390000 1.012809750000 0.110348550000 1.000000000000 C18 C 0.223556430000 1.437676500000 -0.023422380000 1.000000000000 C19 C 0.154222240000 1.542678830000 -0.065472850000 1.000000000000 N1 N 0.061239540000 0.938040840000 0.127966540000 1.000000000000 N2 N 0.074088690000 1.486544740000 -0.055136010000 1.000000000000 N3 N 0.319326360000 1.671487250000 -0.091583360000 1.000000000000 H1 H 0.121675580000 0.560941250000 0.260061680000 1.000000000000 H2 H -0.028150220000 1.827871120000 -0.179126510000 1.000000000000 H3 H 0.263119550000 0.691837820000 0.229841480000 1.000000000000 H4 H 0.118716740000 1.939122040000 -0.200945360000 1.000000000000 H5 H 0.428051080000 1.191136080000 0.078927550000 1.000000000000 H6 H 0.436350580000 1.484489670000 -0.017935310000 1.000000000000 H7 H -0.003427400000 0.727366570000 0.192302720000 1.000000000000 H8 H -0.049588000000 1.534881080000 -0.084050240000 1.000000000000 H9 H 0.347514610000 0.950448960000 0.151492050000 1.000000000000 H10 H 0.083335510000 1.237582940000 0.029777360000 1.000000000000 H11 H 0.270035560000 1.890862420000 -0.169350430000 1.000000000000 #END data_mol9_opt_2-QR-2-2318-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0629 _cell_length_b 10.5427 _cell_length_c 49.0239 _cell_angle_alpha 29.097000000000005 _cell_angle_beta 42.1527 _cell_angle_gamma 69.1587 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 0.588746910000 0.037272360000 0.340992460000 1.000000000000 C2 C 1.112405780000 0.974329390000 0.275080730000 1.000000000000 C3 C 1.088372030000 0.591002460000 0.170612960000 1.000000000000 C4 C 1.616978100000 1.527614970000 0.101879990000 1.000000000000 C5 C 2.513867870000 2.276152000000 -0.281711020000 1.000000000000 C6 C 2.707011390000 2.536969890000 -0.332455310000 1.000000000000 C7 C 0.294764420000 -0.238931660000 0.456962330000 1.000000000000 C8 C 0.876635740000 0.666793030000 0.340291130000 1.000000000000 C9 C 1.804452740000 1.438502680000 -0.056406320000 1.000000000000 C10 C 1.160523240000 0.817703010000 0.192528460000 1.000000000000 C11 C 2.397759090000 2.333297990000 -0.182443170000 1.000000000000 C12 C 1.992750170000 1.696417670000 -0.104939200000 1.000000000000 C13 C 1.298922180000 0.873712260000 0.114476200000 1.000000000000 C14 C 1.875575840000 1.762891590000 -0.002358680000 1.000000000000 C15 C 1.664970200000 1.381749950000 0.022160820000 1.000000000000 C16 C 2.397547310000 2.243041290000 -0.211392640000 1.000000000000 C17 C 0.971208460000 0.558202080000 0.241324330000 1.000000000000 C18 C 1.879852180000 1.670569030000 -0.034877790000 1.000000000000 C19 C 1.606857650000 1.420391060000 0.074587020000 1.000000000000 N1 N 0.470213510000 0.001967710000 0.411848840000 1.000000000000 N2 N 1.107957580000 0.874666340000 0.246234460000 1.000000000000 N3 N 2.648425180000 2.564819660000 -0.282588670000 1.000000000000 H1 H 0.413029490000 -0.194198430000 0.389290400000 1.000000000000 H2 H 0.898096930000 0.775482350000 0.360205230000 1.000000000000 H3 H 1.326713360000 0.818298910000 0.077669470000 1.000000000000 H4 H 1.821130880000 1.787990970000 0.043448230000 1.000000000000 H5 H 2.750376230000 2.501359200000 -0.374069980000 1.000000000000 H6 H 3.099179340000 2.974264950000 -0.465086660000 1.000000000000 H7 H -0.103414860000 -0.679978030000 0.592843930000 1.000000000000 H8 H 0.477425250000 0.227633390000 0.476811630000 1.000000000000 H9 H 2.058436270000 1.684237660000 -0.154313930000 1.000000000000 H10 H 0.901421160000 0.565418510000 0.291887580000 1.000000000000 H11 H 2.603854790000 2.595754760000 -0.241496830000 1.000000000000 #END data_mol9_opt_33-QR-33-2002-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.669 _cell_length_b 4.2807 _cell_length_c 10.337 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.008828890000 0.827641220000 0.265572670000 1.000000000000 C2 C -0.163469180000 0.397914970000 0.977066150000 1.000000000000 C3 C -0.022809400000 0.633388220000 0.218828700000 1.000000000000 C4 C -0.193782050000 0.206035630000 0.920086820000 1.000000000000 C5 C -0.154636170000 0.012803620000 0.312016540000 1.000000000000 C6 C -0.185427070000 -0.091676650000 0.395002760000 1.000000000000 C7 C 0.008049130000 0.910521220000 0.399038020000 1.000000000000 C8 C -0.129968370000 0.518463810000 0.898270450000 1.000000000000 C9 C -0.089314120000 0.320939020000 0.267310670000 1.000000000000 C10 C -0.084774380000 0.512436590000 0.525597580000 1.000000000000 C11 C -0.220663740000 -0.059147680000 0.722872110000 1.000000000000 C12 C -0.120559440000 0.216617040000 0.355155390000 1.000000000000 C13 C -0.055463310000 0.520288790000 0.304651690000 1.000000000000 C14 C -0.190281190000 0.138147390000 0.787079760000 1.000000000000 C15 C -0.118735790000 0.313218740000 0.489336640000 1.000000000000 C16 C -0.184998450000 -0.002423950000 0.528678820000 1.000000000000 C17 C -0.053341340000 0.617489210000 0.437106910000 1.000000000000 C18 C -0.152322300000 0.197724090000 0.578173150000 1.000000000000 C19 C -0.155307850000 0.270529270000 0.714711590000 1.000000000000 N1 N -0.021221920000 0.812892140000 0.481835230000 1.000000000000 N2 N -0.125831640000 0.459379650000 0.773793730000 1.000000000000 N3 N -0.218440400000 -0.127292280000 0.600558440000 1.000000000000 H1 H 0.034303940000 0.919223980000 0.203618100000 1.000000000000 H2 H -0.164825500000 0.456596880000 1.078894430000 1.000000000000 H3 H -0.023503250000 0.564068590000 0.117857060000 1.000000000000 H4 H -0.220393240000 0.105334550000 0.975320960000 1.000000000000 H5 H -0.155171080000 -0.055783050000 0.211006660000 1.000000000000 H6 H -0.211538670000 -0.245643320000 0.365005410000 1.000000000000 H7 H 0.033149600000 1.065184840000 0.436894430000 1.000000000000 H8 H -0.105373300000 0.671118350000 0.940082930000 1.000000000000 H9 H -0.091448490000 0.244854820000 0.167310990000 1.000000000000 H10 H -0.081958310000 0.591054160000 0.624140690000 1.000000000000 H11 H -0.247427690000 -0.160511710000 0.778016600000 1.000000000000 #END data_mol9_opt_15-QR-15-2320-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.9257 _cell_length_b 3.89 _cell_length_c 23.6626 _cell_angle_alpha 90.0 _cell_angle_beta 101.3928 _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 0.080816470000 0.482093330000 0.791811320000 1.000000000000 C2 C 0.262740020000 1.182226830000 1.134586990000 1.000000000000 C3 C 0.057340190000 0.382149320000 0.833024610000 1.000000000000 C4 C 0.236304620000 1.072792420000 1.172371130000 1.000000000000 C5 C 0.051833070000 0.338114960000 1.039867670000 1.000000000000 C6 C 0.070167480000 0.407312300000 1.095615060000 1.000000000000 C7 C 0.123401840000 0.653164180000 0.809303350000 1.000000000000 C8 C 0.246486750000 1.121182350000 1.075399170000 1.000000000000 C9 C 0.055038280000 0.361519670000 0.937585790000 1.000000000000 C10 C 0.139077030000 0.699969850000 0.962484450000 1.000000000000 C11 C 0.165820560000 0.787126700000 1.187876520000 1.000000000000 C12 C 0.074818450000 0.435797830000 0.994665030000 1.000000000000 C13 C 0.076096730000 0.451897120000 0.891962170000 1.000000000000 C14 C 0.194587120000 0.906292430000 1.150840130000 1.000000000000 C15 C 0.118335200000 0.610847150000 1.008404250000 1.000000000000 C16 C 0.113144930000 0.580150830000 1.111342350000 1.000000000000 C17 C 0.119137390000 0.625262710000 0.905030380000 1.000000000000 C18 C 0.137800680000 0.683751420000 1.069048650000 1.000000000000 C19 C 0.180789520000 0.855402300000 1.090252330000 1.000000000000 N1 N 0.142096890000 0.723185120000 0.862859400000 1.000000000000 N2 N 0.207675690000 0.966435560000 1.053973120000 1.000000000000 N3 N 0.127198210000 0.632240930000 1.169607980000 1.000000000000 H1 H 0.067785490000 0.434211150000 0.746434200000 1.000000000000 H2 H 0.295035740000 1.311219620000 1.149121040000 1.000000000000 H3 H 0.024777860000 0.251144650000 0.821692830000 1.000000000000 H4 H 0.246858720000 1.111655970000 1.218500990000 1.000000000000 H5 H 0.019302130000 0.207199300000 1.028301700000 1.000000000000 H6 H 0.053532070000 0.336606400000 1.130605470000 1.000000000000 H7 H 0.142273650000 0.733496250000 0.776696210000 1.000000000000 H8 H 0.266521130000 1.204134000000 1.044216050000 1.000000000000 H9 H 0.022400210000 0.230018150000 0.928504070000 1.000000000000 H10 H 0.171431660000 0.830404150000 0.970381240000 1.000000000000 H11 H 0.176302140000 0.825857820000 1.234204020000 1.000000000000 #END data_mol9_opt_14-QR-14-6074-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7849 _cell_length_b 21.8732 _cell_length_c 16.4046 _cell_angle_alpha 90.0 _cell_angle_beta 77.9362 _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 0.785080120000 0.220232360000 0.062983580000 1.000000000000 C2 C -0.151447430000 0.611808060000 0.117556840000 1.000000000000 C3 C 0.735552530000 0.232309940000 0.146312150000 1.000000000000 C4 C -0.192069490000 0.619072570000 0.202158620000 1.000000000000 C5 C 0.329278060000 0.379605070000 0.374318540000 1.000000000000 C6 C 0.191641670000 0.434595770000 0.402190550000 1.000000000000 C7 C 0.690841770000 0.265917550000 0.009389170000 1.000000000000 C8 C -0.009191340000 0.555908080000 0.082558110000 1.000000000000 C9 C 0.529819320000 0.307143600000 0.260772390000 1.000000000000 C10 C 0.363245900000 0.390252260000 0.144844790000 1.000000000000 C11 C -0.127105950000 0.576013250000 0.337756810000 1.000000000000 C12 C 0.388128780000 0.364231010000 0.287638280000 1.000000000000 C13 C 0.591738790000 0.289970170000 0.176884700000 1.000000000000 C14 C -0.091552910000 0.571093240000 0.249981860000 1.000000000000 C15 C 0.300293100000 0.407887070000 0.228509610000 1.000000000000 C16 C 0.100398370000 0.479290690000 0.346067140000 1.000000000000 C17 C 0.505736830000 0.332765770000 0.117843370000 1.000000000000 C18 C 0.151640080000 0.467341520000 0.259663290000 1.000000000000 C19 C 0.050053510000 0.516062650000 0.209344200000 1.000000000000 N1 N 0.557922430000 0.319587810000 0.034378320000 1.000000000000 N2 N 0.087107420000 0.510249270000 0.125574220000 1.000000000000 N3 N -0.036838590000 0.532817890000 0.383821060000 1.000000000000 H1 H 0.893754720000 0.176926280000 0.037053580000 1.000000000000 H2 H -0.224869710000 0.647388710000 0.078284420000 1.000000000000 H3 H 0.803505920000 0.198874270000 0.189451750000 1.000000000000 H4 H -0.299874610000 0.661009750000 0.233020250000 1.000000000000 H5 H 0.397716690000 0.346022510000 0.417160660000 1.000000000000 H6 H 0.144275670000 0.447387970000 0.467318500000 1.000000000000 H7 H 0.729565760000 0.256591510000 -0.057045410000 1.000000000000 H8 H 0.026934340000 0.548537740000 0.015760690000 1.000000000000 H9 H 0.593330730000 0.275297640000 0.306416710000 1.000000000000 H10 H 0.302538930000 0.421011620000 0.098429540000 1.000000000000 H11 H -0.235380710000 0.618037850000 0.368940860000 1.000000000000 #END data_mol9_opt_33-QR-33-2715-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.1767 _cell_length_b 3.9546 _cell_length_c 10.642 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.254288390000 0.790707290000 0.102603940000 1.000000000000 C2 C 0.388962710000 0.830705660000 -0.664226860000 1.000000000000 C3 C 0.291327850000 0.633157970000 0.125205230000 1.000000000000 C4 C 0.425233890000 0.670688710000 -0.631228010000 1.000000000000 C5 C 0.425631840000 0.246012710000 -0.045800870000 1.000000000000 C6 C 0.452733820000 0.213188630000 -0.142103740000 1.000000000000 C7 C 0.245855760000 0.912100010000 -0.020839370000 1.000000000000 C8 C 0.358695250000 0.876474040000 -0.570067620000 1.000000000000 C9 C 0.358989790000 0.438870630000 0.037563920000 1.000000000000 C10 C 0.336215900000 0.695375520000 -0.197428110000 1.000000000000 C11 C 0.467568140000 0.392805560000 -0.466822180000 1.000000000000 C12 C 0.386258820000 0.408246080000 -0.063541830000 1.000000000000 C13 C 0.320246660000 0.595398710000 0.025042360000 1.000000000000 C14 C 0.430710630000 0.560164420000 -0.506416240000 1.000000000000 C15 C 0.375002160000 0.539455110000 -0.185972910000 1.000000000000 C16 C 0.442996450000 0.339111320000 -0.264960940000 1.000000000000 C17 C 0.308786010000 0.726263490000 -0.095596730000 1.000000000000 C18 C 0.404694280000 0.501631640000 -0.289490250000 1.000000000000 C19 C 0.398423410000 0.617246510000 -0.417224340000 1.000000000000 N1 N 0.271373410000 0.883641520000 -0.116031720000 1.000000000000 N2 N 0.362901850000 0.776134740000 -0.452704540000 1.000000000000 N3 N 0.473684670000 0.286993070000 -0.352717730000 1.000000000000 H1 H 0.231377490000 0.824914460000 0.176144930000 1.000000000000 H2 H 0.383359930000 0.919939850000 -0.758932560000 1.000000000000 H3 H 0.299077850000 0.536722540000 0.217766290000 1.000000000000 H4 H 0.449791850000 0.627326610000 -0.699254220000 1.000000000000 H5 H 0.433216600000 0.150046480000 0.046894820000 1.000000000000 H6 H 0.482685180000 0.091947630000 -0.131315420000 1.000000000000 H7 H 0.216415250000 1.037862400000 -0.039478620000 1.000000000000 H8 H 0.329576990000 1.002034420000 -0.592779410000 1.000000000000 H9 H 0.368209270000 0.338210790000 0.128301440000 1.000000000000 H10 H 0.326370790000 0.797087310000 -0.286385650000 1.000000000000 H11 H 0.492290100000 0.349004530000 -0.534854950000 1.000000000000 #END data_mol9_opt_33-QR-33-1127-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.8748 _cell_length_b 11.7229 _cell_length_c 3.8621 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.078558520000 0.145515500000 0.248273340000 1.000000000000 C2 C 0.256230180000 -0.419501380000 -0.697872730000 1.000000000000 C3 C 0.054399860000 0.047760350000 0.294790820000 1.000000000000 C4 C 0.229376530000 -0.512410480000 -0.636616010000 1.000000000000 C5 C 0.046055950000 -0.369042250000 0.132207270000 1.000000000000 C6 C 0.063763920000 -0.468360750000 0.018694660000 1.000000000000 C7 C 0.121066810000 0.138577210000 0.082373540000 1.000000000000 C8 C 0.240588610000 -0.311924310000 -0.589070790000 1.000000000000 C9 C 0.050631230000 -0.162611740000 0.210709130000 1.000000000000 C10 C 0.134632760000 -0.157082400000 -0.108302320000 1.000000000000 C11 C 0.158640440000 -0.589789230000 -0.399912240000 1.000000000000 C12 C 0.069703680000 -0.263622550000 0.090535700000 1.000000000000 C13 C 0.072400560000 -0.057630900000 0.176494770000 1.000000000000 C14 C 0.187860290000 -0.496850140000 -0.469864640000 1.000000000000 C15 C 0.113177230000 -0.262446660000 -0.075467490000 1.000000000000 C16 C 0.106688830000 -0.471515780000 -0.147042950000 1.000000000000 C17 C 0.115424260000 -0.055432460000 0.012869140000 1.000000000000 C18 C 0.131914580000 -0.370793460000 -0.197504750000 1.000000000000 C19 C 0.174706650000 -0.384862750000 -0.368487560000 1.000000000000 N1 N 0.139074710000 0.043896540000 -0.030992830000 1.000000000000 N2 N 0.201984520000 -0.294661460000 -0.432704950000 1.000000000000 N3 N 0.120122120000 -0.578694210000 -0.247327330000 1.000000000000 H1 H 0.066124610000 0.227582900000 0.334422620000 1.000000000000 H2 H 0.288385720000 -0.427280790000 -0.825159670000 1.000000000000 H3 H 0.021870390000 0.048983650000 0.419855090000 1.000000000000 H4 H 0.239431890000 -0.597640160000 -0.714022440000 1.000000000000 H5 H 0.013554510000 -0.367328820000 0.257330110000 1.000000000000 H6 H 0.046642370000 -0.549208690000 0.046985220000 1.000000000000 H7 H 0.140484790000 0.216113720000 0.044545910000 1.000000000000 H8 H 0.260948090000 -0.236415620000 -0.633399110000 1.000000000000 H9 H 0.018000000000 -0.165934110000 0.334087930000 1.000000000000 H10 H 0.166991330000 -0.151578310000 -0.229660250000 1.000000000000 H11 H 0.168639580000 -0.675466310000 -0.477129620000 1.000000000000 #END data_mol9_opt_15-QR-15-3329-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 33.2405 _cell_length_b 3.6898 _cell_length_c 43.1809 _cell_angle_alpha 90.0 _cell_angle_beta 30.3279 _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 0.124005320000 0.325954740000 0.691034700000 1.000000000000 C2 C 0.645225410000 -0.406432550000 0.373630160000 1.000000000000 C3 C 0.151318090000 0.258799090000 0.643640290000 1.000000000000 C4 C 0.666421760000 -0.467724870000 0.329279160000 1.000000000000 C5 C 0.375951030000 -0.131456490000 0.428711410000 1.000000000000 C6 C 0.451940210000 -0.246328630000 0.374847180000 1.000000000000 C7 C 0.176565320000 0.273106220000 0.681622720000 1.000000000000 C8 C 0.567055310000 -0.285375230000 0.431443570000 1.000000000000 C9 C 0.265250140000 0.061602740000 0.535074480000 1.000000000000 C10 C 0.358326470000 -0.024278680000 0.526437970000 1.000000000000 C11 C 0.628617710000 -0.466663650000 0.299003200000 1.000000000000 C12 C 0.343844740000 -0.055861020000 0.480097510000 1.000000000000 C13 C 0.231172550000 0.138445160000 0.586525640000 1.000000000000 C14 C 0.610064100000 -0.408186530000 0.343071940000 1.000000000000 C15 C 0.392978690000 -0.101829710000 0.474745130000 1.000000000000 C16 C 0.502852770000 -0.295998120000 0.367338770000 1.000000000000 C17 C 0.279191510000 0.093803830000 0.581778330000 1.000000000000 C18 C 0.475271940000 -0.226176510000 0.416031860000 1.000000000000 C19 C 0.532258780000 -0.285637280000 0.402834110000 1.000000000000 N1 N 0.250416050000 0.163038370000 0.630056360000 1.000000000000 N2 N 0.513079970000 -0.227342150000 0.445717820000 1.000000000000 N3 N 0.578287860000 -0.414179760000 0.310025200000 1.000000000000 H1 H 0.063622560000 0.417881010000 0.735299700000 1.000000000000 H2 H 0.686493590000 -0.448353070000 0.365152580000 1.000000000000 H3 H 0.113390100000 0.295313600000 0.648725730000 1.000000000000 H4 H 0.725699290000 -0.560977080000 0.283784060000 1.000000000000 H5 H 0.337788700000 -0.094453250000 0.434042390000 1.000000000000 H6 H 0.477693710000 -0.305574540000 0.335315670000 1.000000000000 H7 H 0.155187860000 0.326055490000 0.719183180000 1.000000000000 H8 H 0.548173050000 -0.233851760000 0.467677480000 1.000000000000 H9 H 0.229753080000 0.093836080000 0.537820870000 1.000000000000 H10 H 0.392291380000 -0.054093380000 0.524856830000 1.000000000000 H11 H 0.688056220000 -0.560427690000 0.253297590000 1.000000000000 #END data_mol9_opt_15-QR-15-616-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 64.9054 _cell_length_b 3.7259 _cell_length_c 44.9716 _cell_angle_alpha 90.0 _cell_angle_beta 165.6658 _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 0.432443310000 0.671837950000 0.015700170000 1.000000000000 C2 C 0.373941160000 1.412929410000 0.128879660000 1.000000000000 C3 C 0.349712890000 0.626176520000 -0.094092280000 1.000000000000 C4 C 0.289982630000 1.358668930000 0.014981790000 1.000000000000 C5 C 0.122041830000 0.732378270000 -0.339407930000 1.000000000000 C6 C 0.093786420000 0.820513360000 -0.351560480000 1.000000000000 C7 C 0.485049760000 0.808757610000 0.112100620000 1.000000000000 C8 C 0.409277240000 1.328264070000 0.150487330000 1.000000000000 C9 C 0.235414020000 0.680958730000 -0.216809540000 1.000000000000 C10 C 0.349383930000 0.945301120000 -0.015867270000 1.000000000000 C11 C 0.156042660000 1.160590930000 -0.193951460000 1.000000000000 C12 C 0.208138330000 0.773511240000 -0.226549560000 1.000000000000 C13 C 0.318758330000 0.716603530000 -0.108697660000 1.000000000000 C14 C 0.243116680000 1.222576860000 -0.074522560000 1.000000000000 C15 C 0.266255290000 0.910773010000 -0.123447380000 1.000000000000 C16 C 0.148910970000 0.957543050000 -0.252128560000 1.000000000000 C17 C 0.376796750000 0.852236920000 -0.006133140000 1.000000000000 C18 C 0.234700030000 1.004788240000 -0.137997250000 1.000000000000 C19 C 0.284031950000 1.144417960000 -0.044671660000 1.000000000000 N1 N 0.459675130000 0.895770710000 0.103318110000 1.000000000000 N2 N 0.367150280000 1.200834040000 0.068772630000 1.000000000000 N3 N 0.110871900000 1.035001980000 -0.278702730000 1.000000000000 H1 H 0.458633220000 0.606502460000 0.030787440000 1.000000000000 H2 H 0.412471630000 1.516889850000 0.200538760000 1.000000000000 H3 H 0.307330580000 0.522710420000 -0.170077860000 1.000000000000 H4 H 0.258909280000 1.418238510000 -0.007617400000 1.000000000000 H5 H 0.079956640000 0.628801920000 -0.415051080000 1.000000000000 H6 H 0.029080950000 0.792328250000 -0.435760800000 1.000000000000 H7 H 0.551003580000 0.845819630000 0.199779570000 1.000000000000 H8 H 0.475587130000 1.367617490000 0.239628560000 1.000000000000 H9 H 0.190530540000 0.578648660000 -0.295504040000 1.000000000000 H10 H 0.395044240000 1.046024970000 0.063373100000 1.000000000000 H11 H 0.124647000000 1.220250070000 -0.216957300000 1.000000000000 #END data_mol9_opt_9-QR-9-26-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.5919 _cell_length_b 6.5475 _cell_length_c 14.184 _cell_angle_alpha 90.0 _cell_angle_beta 58.3463 _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 0.414735610000 0.623419440000 0.463854320000 1.000000000000 C2 C 0.180055500000 1.762141780000 0.322000760000 1.000000000000 C3 C 0.487676150000 0.722885620000 0.381181260000 1.000000000000 C4 C 0.257674060000 1.850021750000 0.239655120000 1.000000000000 C5 C 0.603066540000 1.315376870000 0.129175670000 1.000000000000 C6 C 0.589899410000 1.491636660000 0.090088380000 1.000000000000 C7 C 0.328463650000 0.709074560000 0.504835450000 1.000000000000 C8 C 0.186930250000 1.577440590000 0.367987320000 1.000000000000 C9 C 0.544964180000 1.022679720000 0.254402340000 1.000000000000 C10 C 0.369932960000 1.163891180000 0.346586020000 1.000000000000 C11 C 0.422415030000 1.837319110000 0.119931160000 1.000000000000 C12 C 0.529300040000 1.203750960000 0.215666610000 1.000000000000 C13 C 0.475239340000 0.908412910000 0.338725180000 1.000000000000 C14 C 0.339935340000 1.753642780000 0.204857350000 1.000000000000 C15 C 0.439099170000 1.279274400000 0.262371940000 1.000000000000 C16 C 0.501874120000 1.572518490000 0.133716540000 1.000000000000 C17 C 0.385748310000 0.981668800000 0.385579900000 1.000000000000 C18 C 0.425886770000 1.470473200000 0.219046810000 1.000000000000 C19 C 0.340630930000 1.566941420000 0.256058540000 1.000000000000 N1 N 0.313485480000 0.879003300000 0.468628920000 1.000000000000 N2 N 0.262764300000 1.483751910000 0.337261690000 1.000000000000 N3 N 0.499458680000 1.752699800000 0.085603840000 1.000000000000 H1 H 0.421156580000 0.481775340000 0.498606470000 1.000000000000 H2 H 0.115321380000 1.830549100000 0.351424440000 1.000000000000 H3 H 0.554659720000 0.663294060000 0.347439200000 1.000000000000 H4 H 0.257043240000 1.992182900000 0.200721600000 1.000000000000 H5 H 0.669869590000 1.255113300000 0.095738940000 1.000000000000 H6 H 0.644398800000 1.579072820000 0.024866560000 1.000000000000 H7 H 0.270085360000 0.630641930000 0.570688470000 1.000000000000 H8 H 0.126860790000 1.503397470000 0.433334610000 1.000000000000 H9 H 0.613233740000 0.969536470000 0.217908120000 1.000000000000 H10 H 0.301708960000 1.213365940000 0.384057590000 1.000000000000 H11 H 0.422026500000 1.980054620000 0.080707060000 1.000000000000 #END data_mol9_opt_14-QR-14-3128-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3438 _cell_length_b 15.0009 _cell_length_c 11.2819 _cell_angle_alpha 90.0 _cell_angle_beta 101.4397 _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 0.471612980000 0.321015180000 0.041942970000 1.000000000000 C2 C 0.279930360000 0.458559550000 -0.772423810000 1.000000000000 C3 C 0.305974940000 0.313481090000 0.005526870000 1.000000000000 C4 C 0.113038620000 0.448638680000 -0.799492550000 1.000000000000 C5 C -0.171885350000 0.334991510000 -0.329802030000 1.000000000000 C6 C -0.238245930000 0.351194760000 -0.447150890000 1.000000000000 C7 C 0.566566420000 0.345685110000 -0.044796580000 1.000000000000 C8 C 0.360368660000 0.443179350000 -0.652089570000 1.000000000000 C9 C 0.065864670000 0.324672710000 -0.164586170000 1.000000000000 C10 C 0.274638650000 0.372249280000 -0.319791280000 1.000000000000 C11 C -0.142696130000 0.412652780000 -0.729949400000 1.000000000000 C12 C 0.000959910000 0.341924020000 -0.285998240000 1.000000000000 C13 C 0.233679480000 0.330442690000 -0.117547940000 1.000000000000 C14 C 0.029926670000 0.423833840000 -0.707336700000 1.000000000000 C15 C 0.107160010000 0.366682300000 -0.367749780000 1.000000000000 C16 C -0.138132150000 0.375866050000 -0.531495970000 1.000000000000 C17 C 0.339911040000 0.354835040000 -0.197570580000 1.000000000000 C18 C 0.033381020000 0.384135060000 -0.494688270000 1.000000000000 C19 C 0.121210510000 0.409584630000 -0.588018430000 1.000000000000 N1 N 0.506051930000 0.361986170000 -0.158862690000 1.000000000000 N2 N 0.286154670000 0.419936520000 -0.564043250000 1.000000000000 N3 N -0.223457320000 0.389992130000 -0.647299350000 1.000000000000 H1 H 0.531725960000 0.308686900000 0.134773430000 1.000000000000 H2 H 0.348999240000 0.477534340000 -0.840208990000 1.000000000000 H3 H 0.228823850000 0.294855820000 0.068462180000 1.000000000000 H4 H 0.043675990000 0.459529140000 -0.890391420000 1.000000000000 H5 H -0.248428450000 0.316367160000 -0.266511000000 1.000000000000 H6 H -0.368363250000 0.346402650000 -0.482661470000 1.000000000000 H7 H 0.698561850000 0.351794680000 -0.016396660000 1.000000000000 H8 H 0.492474380000 0.450444760000 -0.627312010000 1.000000000000 H9 H -0.016525510000 0.306264190000 -0.105284590000 1.000000000000 H10 H 0.358768210000 0.390375100000 -0.376738170000 1.000000000000 H11 H -0.212691800000 0.423493380000 -0.821106870000 1.000000000000 #END data_mol9_opt_14-QR-14-1997-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.4499 _cell_length_b 6.9244 _cell_length_c 15.9817 _cell_angle_alpha 90.0 _cell_angle_beta 114.2592 _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 0.044502760000 0.840876830000 0.795358580000 1.000000000000 C2 C -0.708402080000 0.877685470000 0.515410380000 1.000000000000 C3 C 0.013525830000 0.845093560000 0.866740530000 1.000000000000 C4 C -0.730559320000 0.880472900000 0.591969160000 1.000000000000 C5 C -0.289574720000 0.866007510000 0.964651240000 1.000000000000 C6 C -0.397346880000 0.871439390000 0.945061150000 1.000000000000 C7 C -0.037659360000 0.842842130000 0.703921060000 1.000000000000 C8 C -0.598136890000 0.872239330000 0.528844280000 1.000000000000 C9 C -0.140295540000 0.855829280000 0.915159030000 1.000000000000 C10 C -0.287987150000 0.858808930000 0.730772560000 1.000000000000 C11 C -0.661478560000 0.880665990000 0.761349940000 1.000000000000 C12 C -0.251901050000 0.861723300000 0.892848160000 1.000000000000 C13 C -0.099506200000 0.851259640000 0.847587730000 1.000000000000 C14 C -0.643537770000 0.877794710000 0.679657150000 1.000000000000 C15 C -0.329636610000 0.863409900000 0.797732380000 1.000000000000 C16 C -0.477375220000 0.873232340000 0.851990060000 1.000000000000 C17 C -0.175627290000 0.852787800000 0.753276480000 1.000000000000 C18 C -0.446204840000 0.869526470000 0.777584110000 1.000000000000 C19 C -0.534400270000 0.872199670000 0.686822180000 1.000000000000 N1 N -0.142532620000 0.848483450000 0.682700200000 1.000000000000 N2 N -0.515085680000 0.869603010000 0.609847870000 1.000000000000 N3 N -0.583356520000 0.878633660000 0.843286800000 1.000000000000 H1 H 0.129667680000 0.836089990000 0.806827300000 1.000000000000 H2 H -0.772555610000 0.879605590000 0.446663440000 1.000000000000 H3 H 0.073282820000 0.843789570000 0.937496160000 1.000000000000 H4 H -0.813709930000 0.884773330000 0.586410460000 1.000000000000 H5 H -0.229501420000 0.864711000000 1.035245510000 1.000000000000 H6 H -0.428049090000 0.874657110000 0.997936500000 1.000000000000 H7 H -0.013546860000 0.839483060000 0.646749200000 1.000000000000 H8 H -0.577497500000 0.869993050000 0.469805190000 1.000000000000 H9 H -0.083819430000 0.854729780000 0.987010720000 1.000000000000 H10 H -0.342309340000 0.859807260000 0.659094510000 1.000000000000 H11 H -0.744848260000 0.884895880000 0.756018200000 1.000000000000 #END data_mol9_opt_14-QR-14-3804-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.4516 _cell_length_b 14.2093 _cell_length_c 19.8532 _cell_angle_alpha 90.0 _cell_angle_beta 40.2161 _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 0.827674000000 0.370103970000 0.557875630000 1.000000000000 C2 C 2.194087820000 -0.083345290000 0.125226900000 1.000000000000 C3 C 0.732587150000 0.296654870000 0.623087400000 1.000000000000 C4 C 2.080224340000 -0.152528750000 0.197502020000 1.000000000000 C5 C 0.898775970000 -0.024944720000 0.659879410000 1.000000000000 C6 C 1.057313580000 -0.103290970000 0.618504560000 1.000000000000 C7 C 1.087959700000 0.360877330000 0.449697810000 1.000000000000 C8 C 2.043732270000 0.001117620000 0.160911190000 1.000000000000 C9 C 0.819138770000 0.134253020000 0.640472190000 1.000000000000 C10 C 1.323496540000 0.130881360000 0.425957900000 1.000000000000 C11 C 1.693314870000 -0.205680420000 0.381188250000 1.000000000000 C12 C 0.986790530000 0.054392100000 0.595568900000 1.000000000000 C13 C 0.896042090000 0.213480790000 0.581050490000 1.000000000000 C14 C 1.821453120000 -0.136645200000 0.302934730000 1.000000000000 C15 C 1.248687350000 0.051328590000 0.484593400000 1.000000000000 C16 C 1.318149100000 -0.109630590000 0.509121670000 1.000000000000 C17 C 1.154692460000 0.211271540000 0.471214970000 1.000000000000 C18 C 1.418129270000 -0.034140630000 0.440865150000 1.000000000000 C19 C 1.683829300000 -0.048992560000 0.332114700000 1.000000000000 N1 N 1.245892600000 0.285981030000 0.407237030000 1.000000000000 N2 N 1.801660830000 0.018048840000 0.258845640000 1.000000000000 N3 N 1.454962260000 -0.193599620000 0.479035530000 1.000000000000 H1 H 0.709952900000 0.434738700000 0.586586530000 1.000000000000 H2 H 2.392292700000 -0.092359180000 0.043385610000 1.000000000000 H3 H 0.535526870000 0.300557320000 0.706025290000 1.000000000000 H4 H 2.185233670000 -0.219252400000 0.175166590000 1.000000000000 H5 H 0.701629860000 -0.020673670000 0.742716840000 1.000000000000 H6 H 0.995939850000 -0.164200800000 0.665274250000 1.000000000000 H7 H 1.164926280000 0.419117850000 0.397328840000 1.000000000000 H8 H 2.127424270000 0.057458280000 0.105883460000 1.000000000000 H9 H 0.623826320000 0.134654920000 0.723846710000 1.000000000000 H10 H 1.516028680000 0.132186460000 0.343190820000 1.000000000000 H11 H 1.798218580000 -0.272721930000 0.359043980000 1.000000000000 #END data_mol9_opt_29-QR-29-2679-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.3632 _cell_length_b 11.3919 _cell_length_c 3.6875 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.173357290000 0.852016130000 0.919199480000 1.000000000000 C2 C -0.016658790000 0.246502570000 0.923390460000 1.000000000000 C3 C 0.195450860000 0.756653680000 1.032644730000 1.000000000000 C4 C 0.008400170000 0.156504180000 1.037481900000 1.000000000000 C5 C 0.194986300000 0.333824100000 1.320728800000 1.000000000000 C6 C 0.175203450000 0.229688200000 1.348411870000 1.000000000000 C7 C 0.130655790000 0.837674330000 0.836341630000 1.000000000000 C8 C 0.001180020000 0.358700080000 0.886621170000 1.000000000000 C9 C 0.194748230000 0.543168350000 1.177401970000 1.000000000000 C10 C 0.110760300000 0.534413750000 1.001280670000 1.000000000000 C11 C 0.077739350000 0.089824770000 1.231445720000 1.000000000000 C12 C 0.173514100000 0.437085250000 1.203903660000 1.000000000000 C13 C 0.175183310000 0.646297840000 1.064341190000 1.000000000000 C14 C 0.050338500000 0.179443670000 1.112193920000 1.000000000000 C15 C 0.130002950000 0.430840240000 1.113945530000 1.000000000000 C16 C 0.132164210000 0.219126120000 1.262245850000 1.000000000000 C17 C 0.132157780000 0.641168190000 0.974498870000 1.000000000000 C18 C 0.108970240000 0.317343440000 1.145681330000 1.000000000000 C19 C 0.065782800000 0.295703830000 1.067414270000 1.000000000000 N1 N 0.110604470000 0.738219990000 0.861094180000 1.000000000000 N2 N 0.040236250000 0.382874360000 0.954270440000 1.000000000000 N3 N 0.116535490000 0.107714200000 1.303390270000 1.000000000000 H1 H 0.187561570000 0.937677030000 0.891190660000 1.000000000000 H2 H -0.049060540000 0.233086000000 0.862848860000 1.000000000000 H3 H 0.228043000000 0.763469190000 1.098694660000 1.000000000000 H4 H -0.003404760000 0.068016150000 1.071535900000 1.000000000000 H5 H 0.227555960000 0.341134580000 1.386453130000 1.000000000000 H6 H 0.190671680000 0.150319020000 1.435750560000 1.000000000000 H7 H 0.112879180000 0.913268460000 0.745794890000 1.000000000000 H8 H -0.017730690000 0.432096140000 0.797028550000 1.000000000000 H9 H 0.227349600000 0.545373640000 1.246578440000 1.000000000000 H10 H 0.078474920000 0.534476450000 0.931279120000 1.000000000000 H11 H 0.065995140000 0.000888420000 1.265758900000 1.000000000000 #END data_mol9_opt_14-QR-14-4432-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.3686 _cell_length_b 26.7192 _cell_length_c 11.7899 _cell_angle_alpha 90.0 _cell_angle_beta 84.2001 _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 0.302948640000 0.144472520000 0.016833560000 1.000000000000 C2 C 0.296212600000 0.007862510000 0.737167150000 1.000000000000 C3 C 0.482902900000 0.176187720000 0.072229000000 1.000000000000 C4 C 0.481717190000 0.041883030000 0.784500960000 1.000000000000 C5 C 0.939054090000 0.215936520000 0.427503350000 1.000000000000 C6 C 0.983260790000 0.205535340000 0.536875980000 1.000000000000 C7 C 0.169923430000 0.102133220000 0.076508880000 1.000000000000 C8 C 0.236198880000 0.015573740000 0.623276510000 1.000000000000 C9 C 0.711426600000 0.195810820000 0.252166290000 1.000000000000 C10 C 0.428650060000 0.110700070000 0.353235360000 1.000000000000 C11 C 0.796154360000 0.118976310000 0.762833620000 1.000000000000 C12 C 0.752380100000 0.184175370000 0.364867640000 1.000000000000 C13 C 0.531758390000 0.165966210000 0.187457740000 1.000000000000 C14 C 0.603079440000 0.082560100000 0.718390820000 1.000000000000 C15 C 0.607678020000 0.140257080000 0.418675960000 1.000000000000 C16 C 0.844964230000 0.162491730000 0.593757970000 1.000000000000 C17 C 0.387624260000 0.122420680000 0.239767570000 1.000000000000 C18 C 0.657491950000 0.129504950000 0.537340350000 1.000000000000 C19 C 0.530355130000 0.087430360000 0.603758830000 1.000000000000 N1 N 0.207709130000 0.091100110000 0.182354720000 1.000000000000 N2 N 0.346180450000 0.053187310000 0.559350200000 1.000000000000 N3 N 0.911758930000 0.156979750000 0.704537530000 1.000000000000 H1 H 0.259754530000 0.150833690000 -0.070915820000 1.000000000000 H2 H 0.197723440000 -0.023961480000 0.784645880000 1.000000000000 H3 H 0.588915180000 0.208894710000 0.030145490000 1.000000000000 H4 H 0.536856200000 0.038133280000 0.871815010000 1.000000000000 H5 H 1.044422040000 0.248579810000 0.385036970000 1.000000000000 H6 H 1.123241840000 0.228866060000 0.586150330000 1.000000000000 H7 H 0.026381690000 0.076718410000 0.032884420000 1.000000000000 H8 H 0.090152680000 -0.010594910000 0.582989330000 1.000000000000 H9 H 0.822484560000 0.228961150000 0.213935030000 1.000000000000 H10 H 0.316216510000 0.077661540000 0.389215910000 1.000000000000 H11 H 0.852077910000 0.115312830000 0.850434730000 1.000000000000 #END data_mol9_opt_14-QR-14-1906-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.1209 _cell_length_b 3.6289 _cell_length_c 22.6043 _cell_angle_alpha 90.0 _cell_angle_beta 107.6513 _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 0.852062130000 0.731014530000 0.656923000000 1.000000000000 C2 C 0.473092740000 0.411714530000 0.869375580000 1.000000000000 C3 C 0.898273860000 0.640087630000 0.715778830000 1.000000000000 C4 C 0.525126060000 0.320804170000 0.926795370000 1.000000000000 C5 C 0.902701940000 0.312506080000 0.928557290000 1.000000000000 C6 C 0.863710120000 0.246656050000 0.971305150000 1.000000000000 C7 C 0.765311240000 0.753182420000 0.643293390000 1.000000000000 C8 C 0.508069090000 0.485888980000 0.821672460000 1.000000000000 C9 C 0.899578880000 0.475334210000 0.823008890000 1.000000000000 C10 C 0.728715070000 0.534152450000 0.786414100000 1.000000000000 C11 C 0.666991160000 0.213221550000 0.994069950000 1.000000000000 C12 C 0.857701470000 0.409655160000 0.866083530000 1.000000000000 C13 C 0.858430770000 0.570493040000 0.761493090000 1.000000000000 C14 C 0.610171520000 0.305371610000 0.935668610000 1.000000000000 C15 C 0.769212780000 0.438900270000 0.847996190000 1.000000000000 C16 C 0.776224240000 0.272026540000 0.955607280000 1.000000000000 C17 C 0.770904330000 0.600073200000 0.743065960000 1.000000000000 C18 C 0.727820750000 0.367079490000 0.894880610000 1.000000000000 C19 C 0.640218860000 0.384532350000 0.884746310000 1.000000000000 N1 N 0.725772620000 0.691909180000 0.683624950000 1.000000000000 N2 N 0.587233870000 0.473691920000 0.828519160000 1.000000000000 N3 N 0.745745360000 0.196838740000 1.004003990000 1.000000000000 H1 H 0.879872560000 0.786149300000 0.620684600000 1.000000000000 H2 H 0.407340240000 0.427086480000 0.860361380000 1.000000000000 H3 H 0.964538280000 0.619950080000 0.728261330000 1.000000000000 H4 H 0.502160220000 0.260661070000 0.965535830000 1.000000000000 H5 H 0.968918570000 0.292823150000 0.940784740000 1.000000000000 H6 H 0.896175330000 0.172612520000 1.018800310000 1.000000000000 H7 H 0.728140370000 0.825424330000 0.596505670000 1.000000000000 H8 H 0.468750120000 0.558961600000 0.775602290000 1.000000000000 H9 H 0.965917560000 0.451574440000 0.837814450000 1.000000000000 H10 H 0.662993680000 0.559459280000 0.770623760000 1.000000000000 H11 H 0.644142200000 0.152528730000 1.033050550000 1.000000000000 #END data_mol9_opt_14-QR-14-1004-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8767 _cell_length_b 14.0143 _cell_length_c 26.0414 _cell_angle_alpha 90.0 _cell_angle_beta 109.1961 _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 0.875621720000 0.862338120000 0.992680010000 1.000000000000 C2 C 1.164194050000 0.610603790000 1.332273300000 1.000000000000 C3 C 0.997118560000 0.771501990000 0.990209940000 1.000000000000 C4 C 1.282910790000 0.520715640000 1.325344770000 1.000000000000 C5 C 1.390409240000 0.465584500000 1.085074390000 1.000000000000 C6 C 1.457892210000 0.409591120000 1.129572490000 1.000000000000 C7 C 0.826476690000 0.893966690000 1.041808430000 1.000000000000 C8 C 1.086998650000 0.674357750000 1.288088790000 1.000000000000 C9 C 1.195325100000 0.617508930000 1.038621000000 1.000000000000 C10 C 1.080687070000 0.693815220000 1.130913230000 1.000000000000 C11 C 1.444445330000 0.404147450000 1.265577120000 1.000000000000 C12 C 1.263135050000 0.561538970000 1.085136160000 1.000000000000 C13 C 1.070500630000 0.711486620000 1.036645010000 1.000000000000 C14 C 1.322315900000 0.496061870000 1.275097700000 1.000000000000 C15 C 1.205453310000 0.599832910000 1.133334880000 1.000000000000 C16 C 1.404740010000 0.444290850000 1.178220910000 1.000000000000 C17 C 1.012314990000 0.750109170000 1.084066590000 1.000000000000 C18 C 1.280193810000 0.538290260000 1.181278750000 1.000000000000 C19 C 1.237793410000 0.565115530000 1.232580710000 1.000000000000 N1 N 0.890058150000 0.841637950000 1.085579360000 1.000000000000 N2 N 1.121070050000 0.653435150000 1.240667210000 1.000000000000 N3 N 1.484555040000 0.378932390000 1.219856970000 1.000000000000 H1 H 0.816334420000 0.910426180000 0.958276270000 1.000000000000 H2 H 1.129862630000 0.632773100000 1.370137540000 1.000000000000 H3 H 1.038461630000 0.744367990000 0.953633810000 1.000000000000 H4 H 1.347249280000 0.468207410000 1.357761780000 1.000000000000 H5 H 1.431319880000 0.438831860000 1.048414090000 1.000000000000 H6 H 1.553993700000 0.336855370000 1.130632090000 1.000000000000 H7 H 0.729733070000 0.966231090000 1.044047690000 1.000000000000 H8 H 0.992556740000 0.746164070000 1.292103190000 1.000000000000 H9 H 1.240931670000 0.587024900000 1.003062280000 1.000000000000 H10 H 1.033469720000 0.725632020000 1.165627250000 1.000000000000 H11 H 1.509111170000 0.351252870000 1.298022800000 1.000000000000 #END data_mol9_opt_14-QR-14-3570-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.4126 _cell_length_b 21.2899 _cell_length_c 14.3944 _cell_angle_alpha 90.0 _cell_angle_beta 96.0272 _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 0.589098240000 0.899642520000 0.831190750000 1.000000000000 C2 C 1.795890160000 1.135878910000 0.476679680000 1.000000000000 C3 C 0.657572350000 0.952143440000 0.883818560000 1.000000000000 C4 C 1.849266740000 1.186739000000 0.534773570000 1.000000000000 C5 C 1.190206080000 1.156041150000 0.911696700000 1.000000000000 C6 C 1.366936440000 1.200496640000 0.877450700000 1.000000000000 C7 C 0.706879160000 0.894009790000 0.743123450000 1.000000000000 C8 C 1.614000030000 1.086938810000 0.506428580000 1.000000000000 C9 C 0.927806340000 1.054941700000 0.896971150000 1.000000000000 C10 C 1.135109680000 1.034470270000 0.722452550000 1.000000000000 C11 C 1.769705150000 1.239373800000 0.683569040000 1.000000000000 C12 C 1.110803000000 1.099887410000 0.859937190000 1.000000000000 C13 C 0.843800790000 0.999428790000 0.849120880000 1.000000000000 C14 C 1.722049020000 1.188020450000 0.620561460000 1.000000000000 C15 C 1.220426040000 1.090102720000 0.769661090000 1.000000000000 C16 C 1.480760760000 1.192940420000 0.788422730000 1.000000000000 C17 C 0.950769310000 0.989254910000 0.759752250000 1.000000000000 C18 C 1.412089320000 1.138694790000 0.733507870000 1.000000000000 C19 C 1.540620710000 1.136417310000 0.645033840000 1.000000000000 N1 N 0.878925030000 0.936096810000 0.708139650000 1.000000000000 N2 N 1.491986670000 1.086775880000 0.586128090000 1.000000000000 N3 N 1.656578740000 1.242147010000 0.763248240000 1.000000000000 H1 H 0.448052010000 0.862492510000 0.854922920000 1.000000000000 H2 H 1.888849800000 1.132806260000 0.410126590000 1.000000000000 H3 H 0.572857780000 0.958436570000 0.951315500000 1.000000000000 H4 H 1.987525960000 1.225997690000 0.516056160000 1.000000000000 H5 H 1.104963260000 1.162086630000 0.979123200000 1.000000000000 H6 H 1.430247430000 1.243360770000 0.915039770000 1.000000000000 H7 H 0.653181710000 0.852316550000 0.700848950000 1.000000000000 H8 H 1.567001510000 1.045904490000 0.462256140000 1.000000000000 H9 H 0.848835110000 1.063463830000 0.964794350000 1.000000000000 H10 H 1.210518290000 1.024945210000 0.655140210000 1.000000000000 H11 H 1.908265610000 1.278873070000 0.664979140000 1.000000000000 #END data_mol9_opt_14-QR-14-1759-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8155 _cell_length_b 30.664 _cell_length_c 12.0421 _cell_angle_alpha 90.0 _cell_angle_beta 75.72930000000001 _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 0.853037240000 0.572835330000 0.873897040000 1.000000000000 C2 C 0.489491740000 0.760819230000 0.312962460000 1.000000000000 C3 C 0.996334080000 0.551341740000 0.773602870000 1.000000000000 C4 C 0.642425290000 0.736554540000 0.217461210000 1.000000000000 C5 C 1.253306410000 0.552837300000 0.351607690000 1.000000000000 C6 C 1.241203900000 0.572571870000 0.252231700000 1.000000000000 C7 C 0.697241920000 0.614822750000 0.869395980000 1.000000000000 C8 C 0.488715690000 0.742927570000 0.420796710000 1.000000000000 C9 C 1.124049590000 0.552533250000 0.560628340000 1.000000000000 C10 C 0.805611670000 0.635057910000 0.571187240000 1.000000000000 C11 C 0.951936850000 0.668749390000 0.135075290000 1.000000000000 C12 C 1.107098100000 0.573651770000 0.459606180000 1.000000000000 C13 C 0.985599040000 0.571508250000 0.668083190000 1.000000000000 C14 C 0.790447300000 0.695340580000 0.230755110000 1.000000000000 C15 C 0.943092160000 0.616400610000 0.463363230000 1.000000000000 C16 C 1.081787520000 0.614881150000 0.251581000000 1.000000000000 C17 C 0.822905270000 0.613790110000 0.672851950000 1.000000000000 C18 C 0.931644960000 0.637359380000 0.354909150000 1.000000000000 C19 C 0.777982170000 0.679794100000 0.343197540000 1.000000000000 N1 N 0.680640450000 0.634747070000 0.774707060000 1.000000000000 N2 N 0.624849340000 0.704539470000 0.435983780000 1.000000000000 N3 N 1.090518810000 0.630591060000 0.144016380000 1.000000000000 H1 H 0.855544560000 0.558689240000 0.956160300000 1.000000000000 H2 H 0.372405380000 0.792641520000 0.306983590000 1.000000000000 H3 H 1.117784950000 0.519305980000 0.772915420000 1.000000000000 H4 H 0.651664180000 0.748430520000 0.131885940000 1.000000000000 H5 H 1.374324420000 0.520817880000 0.351416040000 1.000000000000 H6 H 1.349737460000 0.557606290000 0.169471160000 1.000000000000 H7 H 0.582670060000 0.632122620000 0.948962640000 1.000000000000 H8 H 0.369774390000 0.761206930000 0.498321800000 1.000000000000 H9 H 1.248389470000 0.520503070000 0.555339050000 1.000000000000 H10 H 0.681073780000 0.666769130000 0.578665750000 1.000000000000 H11 H 0.961809990000 0.680579960000 0.049048620000 1.000000000000 #END data_mol9_opt_15-QR-15-3724-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 35.8132 _cell_length_b 3.6453 _cell_length_c 22.4655 _cell_angle_alpha 90.0 _cell_angle_beta 66.2837 _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 0.427858900000 0.450732380000 0.966226120000 1.000000000000 C2 C 0.233570650000 0.187117290000 1.385702350000 1.000000000000 C3 C 0.449685890000 0.348598530000 1.001308600000 1.000000000000 C4 C 0.258332240000 0.084060780000 1.416202970000 1.000000000000 C5 C 0.447213580000 0.009158030000 1.215406320000 1.000000000000 C6 C 0.426759270000 -0.052045630000 1.279818490000 1.000000000000 C7 C 0.384752930000 0.488892310000 0.998906310000 1.000000000000 C8 C 0.252127970000 0.257607240000 1.318402550000 1.000000000000 C9 C 0.447977880000 0.178030240000 1.109700220000 1.000000000000 C10 C 0.363292200000 0.268853080000 1.164147310000 1.000000000000 C11 C 0.327823250000 -0.052004690000 1.408530290000 1.000000000000 C12 C 0.426075510000 0.117485420000 1.175992330000 1.000000000000 C13 C 0.428744070000 0.283641370000 1.069194410000 1.000000000000 C14 C 0.300686840000 0.053187630000 1.379599630000 1.000000000000 C15 C 0.382199110000 0.163259730000 1.205069550000 1.000000000000 C16 C 0.383331150000 -0.010446000000 1.310788860000 1.000000000000 C17 C 0.385355820000 0.329599880000 1.097409870000 1.000000000000 C18 C 0.360454410000 0.096290780000 1.274977490000 1.000000000000 C19 C 0.316848670000 0.129700000000 1.311669480000 1.000000000000 N1 N 0.364082230000 0.432482910000 1.061152520000 1.000000000000 N2 N 0.291584960000 0.231110870000 1.282892760000 1.000000000000 N3 N 0.367009400000 -0.082778330000 1.376381010000 1.000000000000 H1 H 0.442571170000 0.502856250000 0.914436940000 1.000000000000 H2 H 0.200872410000 0.214538510000 1.411810590000 1.000000000000 H3 H 0.482566560000 0.316137730000 0.978453480000 1.000000000000 H4 H 0.245983770000 0.025950840000 1.467939660000 1.000000000000 H5 H 0.480076240000 -0.022826780000 1.192317290000 1.000000000000 H6 H 0.441954700000 -0.134278610000 1.310719780000 1.000000000000 H7 H 0.367183780000 0.570120070000 0.971250570000 1.000000000000 H8 H 0.233477110000 0.339996310000 1.292626980000 1.000000000000 H9 H 0.480844310000 0.141813460000 1.089168720000 1.000000000000 H10 H 0.330756530000 0.306559250000 1.183345660000 1.000000000000 H11 H 0.315527130000 -0.110696460000 1.460448820000 1.000000000000 #END data_mol9_opt_2-QR-2-9868-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.9151 _cell_length_b 3.7482 _cell_length_c 11.5596 _cell_angle_alpha 91.3272 _cell_angle_beta 61.36709999999999 _cell_angle_gamma 107.9215 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 0.123487090000 0.469026230000 0.008852540000 1.000000000000 C2 C 0.531776210000 1.876773520000 0.216887340000 1.000000000000 C3 C 0.085942160000 0.370306780000 0.143394910000 1.000000000000 C4 C 0.488023480000 1.759505480000 0.351973150000 1.000000000000 C5 C 0.112116140000 0.540191940000 0.547280410000 1.000000000000 C6 C 0.157046450000 0.703725610000 0.608231830000 1.000000000000 C7 C 0.207944590000 0.737792140000 -0.060970280000 1.000000000000 C8 C 0.490195030000 1.721474280000 0.144451850000 1.000000000000 C9 C 0.100086060000 0.458687350000 0.346418210000 1.000000000000 C10 C 0.265045560000 0.979498520000 0.190471160000 1.000000000000 C11 C 0.356175540000 1.360435840000 0.551360600000 1.000000000000 C12 C 0.147998510000 0.631379470000 0.406431190000 1.000000000000 C13 C 0.132224330000 0.538578490000 0.209399930000 1.000000000000 C14 C 0.404522870000 1.492576320000 0.412036090000 1.000000000000 C15 C 0.233564710000 0.901768450000 0.327283990000 1.000000000000 C16 C 0.241939660000 0.973071630000 0.534130180000 1.000000000000 C17 C 0.216766400000 0.805687060000 0.130124890000 1.000000000000 C18 C 0.281515350000 1.076383980000 0.394772710000 1.000000000000 C19 C 0.367385500000 1.350457520000 0.331023810000 1.000000000000 N1 N 0.253153570000 0.900390310000 -0.004976330000 1.000000000000 N2 N 0.412264570000 1.471784080000 0.197695420000 1.000000000000 N3 N 0.279151470000 1.114342380000 0.610144790000 1.000000000000 H1 H 0.090549580000 0.347901380000 -0.045376980000 1.000000000000 H2 H 0.596036670000 2.081193960000 0.166366870000 1.000000000000 H3 H 0.021725780000 0.166815630000 0.200641320000 1.000000000000 H4 H 0.516390380000 1.867913710000 0.413540160000 1.000000000000 H5 H 0.047916590000 0.336590350000 0.604012530000 1.000000000000 H6 H 0.131486330000 0.640199660000 0.714453170000 1.000000000000 H7 H 0.238219570000 0.817708970000 -0.168139770000 1.000000000000 H8 H 0.522895330000 1.807587220000 0.037279020000 1.000000000000 H9 H 0.036125280000 0.256999850000 0.408093620000 1.000000000000 H10 H 0.328253670000 1.178308450000 0.127245140000 1.000000000000 H11 H 0.384443450000 1.468802490000 0.613465180000 1.000000000000 #END data_mol9_opt_14-QR-14-854-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.4359 _cell_length_b 23.9906 _cell_length_c 13.5753 _cell_angle_alpha 90.0 _cell_angle_beta 29.9534 _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 0.864402700000 0.928380760000 0.221956150000 1.000000000000 C2 C 0.618186080000 1.310304600000 0.399367220000 1.000000000000 C3 C 0.687347150000 0.942017150000 0.236483480000 1.000000000000 C4 C 0.441672270000 1.319450940000 0.410905010000 1.000000000000 C5 C 0.165218610000 1.090515740000 0.325486150000 1.000000000000 C6 C 0.089435960000 1.144686750000 0.352154330000 1.000000000000 C7 C 0.960228980000 0.971586490000 0.235939830000 1.000000000000 C8 C 0.708574420000 1.255036390000 0.371837890000 1.000000000000 C9 C 0.424700910000 1.017406110000 0.281706990000 1.000000000000 C10 C 0.637131160000 1.095569900000 0.305198970000 1.000000000000 C11 C 0.176475500000 1.280841080000 0.406024650000 1.000000000000 C12 C 0.349831130000 1.073544740000 0.309487440000 1.000000000000 C13 C 0.604469340000 0.998784530000 0.265005070000 1.000000000000 C14 C 0.359033620000 1.273928110000 0.394992950000 1.000000000000 C15 C 0.457670430000 1.114635140000 0.322076880000 1.000000000000 C16 C 0.190831390000 1.186870590000 0.365434880000 1.000000000000 C17 C 0.712545530000 1.039053410000 0.277144360000 1.000000000000 C18 C 0.373317770000 1.173195220000 0.351223090000 1.000000000000 C19 C 0.460850370000 1.219378900000 0.367205770000 1.000000000000 N1 N 0.890235530000 1.024341840000 0.262135170000 1.000000000000 N2 N 0.635099890000 1.211657560000 0.356425110000 1.000000000000 N3 N 0.095438890000 1.239885250000 0.392291670000 1.000000000000 H1 H 0.932874060000 0.885684420000 0.200162940000 1.000000000000 H2 H 0.687257560000 1.343965110000 0.410820850000 1.000000000000 H3 H 0.609107730000 0.910487200000 0.226670390000 1.000000000000 H4 H 0.364243050000 1.361012640000 0.432108600000 1.000000000000 H5 H 0.087599660000 1.058831390000 0.315606760000 1.000000000000 H6 H -0.049531090000 1.158661300000 0.364609440000 1.000000000000 H7 H 1.101321160000 0.961012920000 0.224466790000 1.000000000000 H8 H 0.848349060000 1.246210520000 0.362110030000 1.000000000000 H9 H 0.340768950000 0.987483350000 0.272837010000 1.000000000000 H10 H 0.722996220000 1.124415040000 0.313531670000 1.000000000000 H11 H 0.098480990000 1.322508880000 0.427213990000 1.000000000000 #END data_mol9_opt_14-QR-14-6423-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.832 _cell_length_b 6.4042 _cell_length_c 18.8121 _cell_angle_alpha 90.0 _cell_angle_beta 61.75020000000001 _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 0.759237440000 0.195150790000 0.773223350000 1.000000000000 C2 C 1.270201700000 1.079688250000 0.370831080000 1.000000000000 C3 C 0.867665270000 0.103788040000 0.746085600000 1.000000000000 C4 C 1.374720000000 0.975623040000 0.348473240000 1.000000000000 C5 C 1.295477830000 0.135735860000 0.557432380000 1.000000000000 C6 C 1.390249400000 0.231063150000 0.497365530000 1.000000000000 C7 C 0.750805490000 0.385547100000 0.737103200000 1.000000000000 C8 C 1.166246040000 0.992161460000 0.433036000000 1.000000000000 C9 C 1.083425930000 0.121869300000 0.650460050000 1.000000000000 C10 C 1.047152100000 0.494919020000 0.588058540000 1.000000000000 C11 C 1.479421070000 0.673632200000 0.367375270000 1.000000000000 C12 C 1.179410630000 0.223522090000 0.588417580000 1.000000000000 C13 C 0.968501180000 0.201387330000 0.682786020000 1.000000000000 C14 C 1.374016640000 0.788242490000 0.387985400000 1.000000000000 C15 C 1.162353160000 0.416861660000 0.555310470000 1.000000000000 C16 C 1.377809730000 0.422686650000 0.462692340000 1.000000000000 C17 C 0.950569490000 0.392562840000 0.650540750000 1.000000000000 C18 C 1.265942230000 0.518251310000 0.490147920000 1.000000000000 C19 C 1.264659780000 0.711062570000 0.450338190000 1.000000000000 N1 N 0.840722580000 0.481401050000 0.678803550000 1.000000000000 N2 N 1.162744770000 0.817461860000 0.471085910000 1.000000000000 N3 N 1.482161970000 0.500310670000 0.402358310000 1.000000000000 H1 H 0.680141840000 0.126203110000 0.821307970000 1.000000000000 H2 H 1.266389580000 1.224105820000 0.342202660000 1.000000000000 H3 H 0.878282490000 -0.041234580000 0.771817010000 1.000000000000 H4 H 1.457929670000 1.034556760000 0.300968190000 1.000000000000 H5 H 1.305583990000 -0.009246090000 0.583359140000 1.000000000000 H6 H 1.478897720000 0.168263800000 0.472860250000 1.000000000000 H7 H 0.664711410000 0.459155510000 0.758439610000 1.000000000000 H8 H 1.081833430000 1.070208320000 0.452309880000 1.000000000000 H9 H 1.098713820000 -0.022850670000 0.674151510000 1.000000000000 H10 H 1.029739350000 0.638061590000 0.565591190000 1.000000000000 H11 H 1.563111100000 0.732398240000 0.319740340000 1.000000000000 #END data_mol9_opt_14-QR-14-54-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.7458 _cell_length_b 8.9655 _cell_length_c 16.4708 _cell_angle_alpha 90.0 _cell_angle_beta 76.3788 _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 0.151904180000 0.589641740000 0.837127030000 1.000000000000 C2 C -0.535114100000 1.319207330000 0.901285270000 1.000000000000 C3 C 0.114966220000 0.615268690000 0.921230800000 1.000000000000 C4 C -0.564732550000 1.335593630000 0.986541060000 1.000000000000 C5 C -0.184025900000 0.897389960000 1.154050630000 1.000000000000 C6 C -0.284761760000 1.000453970000 1.183380370000 1.000000000000 C7 C 0.083267890000 0.672443640000 0.784297760000 1.000000000000 C8 C -0.431193200000 1.214292300000 0.864770180000 1.000000000000 C9 C -0.036555540000 0.758602080000 1.038130710000 1.000000000000 C10 C -0.157789450000 0.908559740000 0.923488180000 1.000000000000 C11 C -0.517285090000 1.260421370000 1.121901440000 1.000000000000 C12 C -0.140495350000 0.865626820000 1.066502440000 1.000000000000 C13 C 0.009379930000 0.723526390000 0.953345660000 1.000000000000 C14 C -0.491227910000 1.248212310000 1.033506880000 1.000000000000 C15 C -0.204479880000 0.944483650000 1.008059950000 1.000000000000 C16 C -0.351191590000 1.081322980000 1.127983980000 1.000000000000 C17 C -0.053195870000 0.800759720000 0.894969460000 1.000000000000 C18 C -0.313442710000 1.056020590000 1.040798570000 1.000000000000 C19 C -0.387730800000 1.144692270000 0.991340120000 1.000000000000 N1 N -0.014319730000 0.773088290000 0.810702590000 1.000000000000 N2 N -0.360757890000 1.131043860000 0.906955760000 1.000000000000 N3 N -0.451500550000 1.181955670000 1.167215170000 1.000000000000 H1 H 0.231746710000 0.508206040000 0.810020620000 1.000000000000 H2 H -0.588833960000 1.383887820000 0.862627440000 1.000000000000 H3 H 0.164434330000 0.554813780000 0.963833220000 1.000000000000 H4 H -0.643554940000 1.414492550000 1.018567920000 1.000000000000 H5 H -0.134223970000 0.836661270000 1.196350810000 1.000000000000 H6 H -0.319691910000 1.026587740000 1.249188230000 1.000000000000 H7 H 0.112176500000 0.652567090000 0.717251960000 1.000000000000 H8 H -0.404912750000 1.198350580000 0.797419110000 1.000000000000 H9 H 0.009660840000 0.701186110000 1.083289750000 1.000000000000 H10 H -0.201962510000 0.963935530000 0.877528310000 1.000000000000 H11 H -0.596385300000 1.339465080000 1.154253390000 1.000000000000 #END data_mol9_opt_14-QR-14-4581-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.7874 _cell_length_b 3.5584 _cell_length_c 73.7445 _cell_angle_alpha 90.0 _cell_angle_beta 154.0715 _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 0.739053910000 0.168209850000 0.813080860000 1.000000000000 C2 C 1.401236150000 0.270279160000 1.024620010000 1.000000000000 C3 C 0.524718920000 0.156813850000 0.793156130000 1.000000000000 C4 C 1.173545770000 0.259387910000 1.001546840000 1.000000000000 C5 C 0.177504090000 0.159777280000 0.805574460000 1.000000000000 C6 C 0.212569840000 0.171513940000 0.828774150000 1.000000000000 C7 C 0.988744650000 0.190932310000 0.857191060000 1.000000000000 C8 C 1.384640870000 0.258880010000 1.003170770000 1.000000000000 C9 C 0.352222860000 0.158239500000 0.799899430000 1.000000000000 C10 C 0.859409680000 0.202657910000 0.886105900000 1.000000000000 C11 C 0.693974130000 0.225151960000 0.932499030000 1.000000000000 C12 C 0.394455760000 0.170124340000 0.824628040000 1.000000000000 C13 C 0.557463140000 0.168038920000 0.817012960000 1.000000000000 C14 C 0.935753950000 0.237622930000 0.957985910000 1.000000000000 C15 C 0.655775720000 0.193032380000 0.869334730000 1.000000000000 C16 C 0.467457030000 0.194382160000 0.873123090000 1.000000000000 C17 C 0.816762410000 0.190856880000 0.861194300000 1.000000000000 C18 C 0.690684200000 0.205128540000 0.894071480000 1.000000000000 C19 C 0.937195880000 0.227503050000 0.938873380000 1.000000000000 N1 N 1.029182690000 0.201932580000 0.880517940000 1.000000000000 N2 N 1.165519130000 0.238599020000 0.962524150000 1.000000000000 N3 N 0.471144790000 0.204489280000 0.892286020000 1.000000000000 H1 H 0.723011560000 0.160395680000 0.796128020000 1.000000000000 H2 H 1.588498790000 0.286942130000 1.058151470000 1.000000000000 H3 H 0.330724050000 0.139513410000 0.759605780000 1.000000000000 H4 H 1.172740510000 0.267037560000 1.016143500000 1.000000000000 H5 H -0.015953930000 0.142424170000 0.772032030000 1.000000000000 H6 H 0.052196450000 0.164317020000 0.815193030000 1.000000000000 H7 H 1.160267750000 0.200152720000 0.873255460000 1.000000000000 H8 H 1.560959270000 0.266812840000 1.020423590000 1.000000000000 H9 H 0.154362470000 0.141009100000 0.766470650000 1.000000000000 H10 H 1.057205110000 0.219666690000 0.919146470000 1.000000000000 H11 H 0.692456820000 0.232950490000 0.947049420000 1.000000000000 #END data_mol9_opt_14-QR-14-592-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8816 _cell_length_b 30.0703 _cell_length_c 12.2112 _cell_angle_alpha 90.0 _cell_angle_beta 106.7702 _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 0.576439320000 0.421433390000 0.750058770000 1.000000000000 C2 C 0.975846490000 0.242624260000 0.183328640000 1.000000000000 C3 C 0.430358790000 0.444679760000 0.651436680000 1.000000000000 C4 C 0.819638900000 0.268556580000 0.089574060000 1.000000000000 C5 C 0.177022630000 0.450365110000 0.231935270000 1.000000000000 C6 C 0.193219110000 0.432279270000 0.132184100000 1.000000000000 C7 C 0.739278070000 0.379436480000 0.743519690000 1.000000000000 C8 C 0.972765060000 0.258722210000 0.291405840000 1.000000000000 C9 C 0.304549700000 0.447112850000 0.439704150000 1.000000000000 C10 C 0.636674710000 0.364239820000 0.446141630000 1.000000000000 C11 C 0.499482910000 0.337894190000 0.010992610000 1.000000000000 C12 C 0.325836120000 0.427671020000 0.338258530000 1.000000000000 C13 C 0.445305120000 0.426269220000 0.545570420000 1.000000000000 C14 C 0.664635000000 0.309626090000 0.104805050000 1.000000000000 C15 C 0.496945320000 0.384771380000 0.339892820000 1.000000000000 C16 C 0.359701670000 0.389894330000 0.129456260000 1.000000000000 C17 C 0.615016960000 0.383819540000 0.548230550000 1.000000000000 C18 C 0.512761820000 0.365614960000 0.231064170000 1.000000000000 C19 C 0.673597280000 0.323295440000 0.217346470000 1.000000000000 N1 N 0.759963300000 0.361084430000 0.648430840000 1.000000000000 N2 N 0.830105790000 0.296927980000 0.308380030000 1.000000000000 N3 N 0.354461010000 0.375978530000 0.021756130000 1.000000000000 H1 H 0.570912310000 0.434206890000 0.832513320000 1.000000000000 H2 H 1.098288670000 0.210841060000 0.175829980000 1.000000000000 H3 H 0.303567060000 0.476792860000 0.652329030000 1.000000000000 H4 H 0.813072870000 0.258109440000 0.003922490000 1.000000000000 H5 H 0.050662220000 0.482453650000 0.233320550000 1.000000000000 H6 H 0.082854560000 0.448682310000 0.050655650000 1.000000000000 H7 H 0.856100010000 0.360745350000 0.821746890000 1.000000000000 H8 H 1.094126750000 0.239092660000 0.367585080000 1.000000000000 H9 H 0.174907040000 0.479298500000 0.436021680000 1.000000000000 H10 H 0.766444380000 0.332336690000 0.452016300000 1.000000000000 H11 H 0.492279580000 0.327499480000 -0.075108140000 1.000000000000 #END data_mol9_opt_15-QR-15-583-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 34.5517 _cell_length_b 3.9343 _cell_length_c 21.2777 _cell_angle_alpha 90.0 _cell_angle_beta 67.7789 _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 0.067690570000 0.737536270000 0.739404500000 1.000000000000 C2 C 0.269145420000 -0.311677970000 0.859164450000 1.000000000000 C3 C 0.046686820000 0.638398680000 0.805120110000 1.000000000000 C4 C 0.245158340000 -0.398144140000 0.924979580000 1.000000000000 C5 C 0.053403360000 0.075024970000 1.007848390000 1.000000000000 C6 C 0.075025070000 -0.088198780000 1.040062960000 1.000000000000 C7 C 0.111192020000 0.664251540000 0.707833210000 1.000000000000 C8 C 0.249344420000 -0.140728550000 0.821323960000 1.000000000000 C9 C 0.050537080000 0.353092040000 0.907054520000 1.000000000000 C10 C 0.135803820000 0.234719600000 0.835611310000 1.000000000000 C11 C 0.175949950000 -0.397145380000 1.019475640000 1.000000000000 C12 C 0.073628170000 0.184904020000 0.938895720000 1.000000000000 C13 C 0.068852650000 0.465603760000 0.839884290000 1.000000000000 C14 C 0.202333040000 -0.313874930000 0.951734380000 1.000000000000 C15 C 0.117821510000 0.121208080000 0.902704620000 1.000000000000 C16 C 0.118812640000 -0.156888830000 1.006371500000 1.000000000000 C17 C 0.112545660000 0.404154870000 0.803595160000 1.000000000000 C18 C 0.140831000000 -0.056365390000 0.938289860000 1.000000000000 C19 C 0.184901290000 -0.140526780000 0.909785330000 1.000000000000 N1 N 0.132975670000 0.506207320000 0.737554460000 1.000000000000 N2 N 0.209420960000 -0.058503500000 0.844889470000 1.000000000000 N3 N 0.136355910000 -0.324084570000 1.045824900000 1.000000000000 H1 H 0.052038170000 0.869799520000 0.711043740000 1.000000000000 H2 H 0.302162780000 -0.371157470000 0.836424160000 1.000000000000 H3 H 0.013545920000 0.688848750000 0.831201770000 1.000000000000 H4 H 0.258472830000 -0.530212900000 0.956862670000 1.000000000000 H5 H 0.020274990000 0.126053950000 1.033671820000 1.000000000000 H6 H 0.060539920000 -0.173795760000 1.092129280000 1.000000000000 H7 H 0.128110640000 0.742544210000 0.655503500000 1.000000000000 H8 H 0.267353160000 -0.068394860000 0.769023670000 1.000000000000 H9 H 0.017457110000 0.397455650000 0.935359600000 1.000000000000 H10 H 0.168528010000 0.193742590000 0.806501110000 1.000000000000 H11 H 0.189218130000 -0.529584470000 1.051629300000 1.000000000000 #END data_mol9_opt_33-QR-33-1986-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.7367 _cell_length_b 11.675 _cell_length_c 7.4166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.104443530000 0.429574950000 0.718588980000 1.000000000000 C2 C 0.033279560000 0.075346000000 1.822578240000 1.000000000000 C3 C 0.185262970000 0.404958970000 0.773571780000 1.000000000000 C4 C 0.116818690000 0.054100290000 1.864370930000 1.000000000000 C5 C 0.369355530000 0.236444610000 1.241954480000 1.000000000000 C6 C 0.379845910000 0.182997020000 1.402116890000 1.000000000000 C7 C 0.035165610000 0.398259950000 0.832011450000 1.000000000000 C8 C 0.015879090000 0.130999990000 1.658095560000 1.000000000000 C9 C 0.277409900000 0.319677760000 1.011199630000 1.000000000000 C10 C 0.132654970000 0.265863920000 1.212819280000 1.000000000000 C11 C 0.268479570000 0.068618260000 1.779149450000 1.000000000000 C12 C 0.286238470000 0.264747840000 1.176976010000 1.000000000000 C13 C 0.197685280000 0.348953650000 0.941902170000 1.000000000000 C14 C 0.180934180000 0.088222140000 1.743049940000 1.000000000000 C15 C 0.212003600000 0.236218050000 1.283343750000 1.000000000000 C16 C 0.308318230000 0.152985650000 1.512135670000 1.000000000000 C17 C 0.123806830000 0.321114040000 1.045887440000 1.000000000000 C18 C 0.224407550000 0.178389660000 1.456791470000 1.000000000000 C19 C 0.157517370000 0.144047220000 1.579540140000 1.000000000000 N1 N 0.043206440000 0.346732120000 0.987808370000 1.000000000000 N2 N 0.074358450000 0.163893830000 1.542003520000 1.000000000000 N3 N 0.329295300000 0.098999380000 1.670726760000 1.000000000000 H1 H 0.092090140000 0.472108420000 0.591397450000 1.000000000000 H2 H -0.018129000000 0.050728940000 1.911580430000 1.000000000000 H3 H 0.239944870000 0.427212560000 0.691563470000 1.000000000000 H4 H 0.134560110000 0.011601070000 1.988954070000 1.000000000000 H5 H 0.423786440000 0.258897430000 1.159464620000 1.000000000000 H6 H 0.441881320000 0.160567980000 1.454380250000 1.000000000000 H7 H -0.029369550000 0.417603230000 0.789016340000 1.000000000000 H8 H -0.049538120000 0.149277490000 1.620559120000 1.000000000000 H9 H 0.334120440000 0.340090950000 0.934255070000 1.000000000000 H10 H 0.075515080000 0.246552830000 1.286544220000 1.000000000000 H11 H 0.286509210000 0.025931280000 1.904048320000 1.000000000000 #END data_mol9_opt_19-QR-19-6314-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3797 _cell_length_b 10.631 _cell_length_c 15.6193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.555798800000 0.773159850000 0.885843150000 1.000000000000 C2 C 0.559268630000 1.469149070000 1.240302820000 1.000000000000 C3 C 0.397937440000 0.797019410000 0.900469710000 1.000000000000 C4 C 0.397742780000 1.485144580000 1.250394290000 1.000000000000 C5 C -0.002087290000 1.065363470000 1.042996670000 1.000000000000 C6 C -0.040632410000 1.163998270000 1.093562540000 1.000000000000 C7 C 0.672226580000 0.852643630000 0.924468500000 1.000000000000 C8 C 0.611304850000 1.368490560000 1.188682170000 1.000000000000 C9 C 0.197350390000 0.933213880000 0.972859670000 1.000000000000 C10 C 0.444798010000 1.077207010000 1.042316840000 1.000000000000 C11 C 0.123539660000 1.413426420000 1.217542950000 1.000000000000 C12 C 0.161294190000 1.035347820000 1.025344330000 1.000000000000 C13 C 0.354858280000 0.900228690000 0.953657620000 1.000000000000 C14 C 0.291880840000 1.401599340000 1.209371770000 1.000000000000 C15 C 0.287849980000 1.111004570000 1.061923240000 1.000000000000 C16 C 0.080411280000 1.241645240000 1.131186070000 1.000000000000 C17 C 0.481016770000 0.974413630000 0.989445350000 1.000000000000 C18 C 0.244176780000 1.217551810000 1.116691810000 1.000000000000 C19 C 0.355071220000 1.302325260000 1.158274160000 1.000000000000 N1 N 0.638833720000 0.948589610000 0.973827330000 1.000000000000 N2 N 0.515387810000 1.288908960000 1.149532500000 1.000000000000 N3 N 0.022375240000 1.338139500000 1.180814100000 1.000000000000 H1 H 0.593902540000 0.695583270000 0.845750670000 1.000000000000 H2 H 0.645130540000 1.530946290000 1.270571850000 1.000000000000 H3 H 0.305153500000 0.738970380000 0.872374680000 1.000000000000 H4 H 0.349789140000 1.560770740000 1.289339730000 1.000000000000 H5 H -0.094340760000 1.007026090000 1.014764190000 1.000000000000 H6 H -0.163030100000 1.188818280000 1.107912880000 1.000000000000 H7 H 0.798170790000 0.834173080000 0.913073510000 1.000000000000 H8 H 0.738369260000 1.352902430000 1.179270280000 1.000000000000 H9 H 0.100167170000 0.878076100000 0.946299060000 1.000000000000 H10 H 0.543166980000 1.130380600000 1.067871970000 1.000000000000 H11 H 0.074998560000 1.489271640000 1.256558620000 1.000000000000 #END data_mol9_opt_33-QR-33-133-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.2201 _cell_length_b 4.1666 _cell_length_c 10.622 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.742450330000 0.588843910000 0.726472970000 1.000000000000 C2 C 0.907687580000 1.726395030000 1.306810330000 1.000000000000 C3 C 0.777409510000 0.703974780000 0.658572150000 1.000000000000 C4 C 0.941476120000 1.828278110000 1.230152760000 1.000000000000 C5 C 0.915560980000 1.334436300000 0.659139150000 1.000000000000 C6 C 0.946228400000 1.513441840000 0.719601680000 1.000000000000 C7 C 0.739806420000 0.662702410000 0.857220520000 1.000000000000 C8 C 0.874028450000 1.538259320000 1.252222490000 1.000000000000 C9 C 0.847070240000 1.023111530000 0.660244530000 1.000000000000 C10 C 0.835505050000 1.139514000000 0.917424020000 1.000000000000 C11 C 0.975254360000 1.840780860000 1.017971430000 1.000000000000 C12 C 0.878102890000 1.207285490000 0.725053480000 1.000000000000 C13 C 0.809998870000 0.893459290000 0.720386140000 1.000000000000 C14 C 0.941199480000 1.742085350000 1.101850480000 1.000000000000 C15 C 0.872666270000 1.270223680000 0.858268430000 1.000000000000 C16 C 0.942290520000 1.582091650000 0.851389870000 1.000000000000 C17 C 0.804287080000 0.954005720000 0.852142140000 1.000000000000 C18 C 0.906166640000 1.464987800000 0.922485770000 1.000000000000 C19 C 0.905802280000 1.550813350000 1.054609640000 1.000000000000 N1 N 0.768867600000 0.835711700000 0.918388360000 1.000000000000 N2 N 0.872852000000 1.453797200000 1.132744050000 1.000000000000 N3 N 0.976068310000 1.766428530000 0.899193510000 1.000000000000 H1 H 0.716894430000 0.443571510000 0.683184000000 1.000000000000 H2 H 0.906489040000 1.786667900000 1.405927360000 1.000000000000 H3 H 0.780778520000 0.653743590000 0.558772480000 1.000000000000 H4 H 0.968406330000 1.973981190000 1.266249940000 1.000000000000 H5 H 0.918762180000 1.283542200000 0.559400220000 1.000000000000 H6 H 0.974849030000 1.612288420000 0.672141480000 1.000000000000 H7 H 0.712050680000 0.571724810000 0.911858130000 1.000000000000 H8 H 0.846730040000 1.453403100000 1.310045740000 1.000000000000 H9 H 0.851949600000 0.979702200000 0.560413970000 1.000000000000 H10 H 0.829937120000 1.179186440000 1.016285450000 1.000000000000 H11 H 1.002347780000 1.986941110000 1.053908280000 1.000000000000 #END data_mol9_opt_14-QR-14-5115-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9518 _cell_length_b 23.0716 _cell_length_c 18.4984 _cell_angle_alpha 90.0 _cell_angle_beta 54.7568 _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 0.160865940000 0.995392640000 0.879625640000 1.000000000000 C2 C -0.108928410000 0.672983330000 0.620221480000 1.000000000000 C3 C 0.462062690000 1.002246120000 0.791312800000 1.000000000000 C4 C 0.201089670000 0.684237740000 0.533133530000 1.000000000000 C5 C 1.145774420000 0.923682820000 0.489608490000 1.000000000000 C6 C 1.183607230000 0.882581190000 0.433276760000 1.000000000000 C7 C -0.098042880000 0.945443020000 0.908339860000 1.000000000000 C8 C -0.172076290000 0.713381300000 0.684057630000 1.000000000000 C9 C 0.804484710000 0.962042240000 0.639395570000 1.000000000000 C10 C 0.263794460000 0.867380320000 0.709766020000 1.000000000000 C11 C 0.765602580000 0.748863860000 0.422318080000 1.000000000000 C12 C 0.836508440000 0.918935750000 0.582967340000 1.000000000000 C13 C 0.507585500000 0.959411240000 0.730941480000 1.000000000000 C14 C 0.440395260000 0.734965250000 0.511287220000 1.000000000000 C15 C 0.559285010000 0.869572410000 0.618196880000 1.000000000000 C16 C 0.916335900000 0.832954600000 0.464999490000 1.000000000000 C17 C 0.231589090000 0.910802100000 0.766533000000 1.000000000000 C18 C 0.604417200000 0.825336690000 0.556300010000 1.000000000000 C19 C 0.354788310000 0.773462790000 0.580212820000 1.000000000000 N1 N -0.068758600000 0.904857550000 0.855558930000 1.000000000000 N2 N 0.046211360000 0.761142000000 0.665721690000 1.000000000000 N3 N 0.992926860000 0.795142940000 0.399702750000 1.000000000000 H1 H 0.115345300000 1.026954950000 0.927885570000 1.000000000000 H2 H -0.300689660000 0.634578500000 0.640171450000 1.000000000000 H3 H 0.666370130000 1.039608850000 0.766445570000 1.000000000000 H4 H 0.265994280000 0.654876380000 0.480714740000 1.000000000000 H5 H 1.349189240000 0.961108360000 0.465112600000 1.000000000000 H6 H 1.414268670000 0.885094780000 0.362473490000 1.000000000000 H7 H -0.338586810000 0.939721780000 0.978587870000 1.000000000000 H8 H -0.414684680000 0.705884540000 0.753681680000 1.000000000000 H9 H 1.016297090000 0.998566930000 0.611227810000 1.000000000000 H10 H 0.050425480000 0.831621970000 0.739264180000 1.000000000000 H11 H 0.831462390000 0.719497650000 0.369531790000 1.000000000000 #END data_mol9_opt_14-QR-14-4227-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.315 _cell_length_b 21.8471 _cell_length_c 12.9046 _cell_angle_alpha 90.0 _cell_angle_beta 41.7056 _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 0.475254990000 0.213171440000 0.925604430000 1.000000000000 C2 C -0.600927310000 -0.131759520000 1.465212730000 1.000000000000 C3 C 0.631761970000 0.166744140000 0.820050630000 1.000000000000 C4 C -0.427817470000 -0.174823460000 1.350155680000 1.000000000000 C5 C 0.708184700000 -0.053968660000 0.712528890000 1.000000000000 C6 C 0.603460760000 -0.111278370000 0.758081930000 1.000000000000 C7 C 0.210306230000 0.199210280000 1.078306390000 1.000000000000 C8 C -0.509603930000 -0.070572730000 1.428871010000 1.000000000000 C9 C 0.667561250000 0.055218650000 0.767481830000 1.000000000000 C10 C 0.142862550000 0.037902340000 1.072852500000 1.000000000000 C11 C 0.018325630000 -0.198987500000 1.078929620000 1.000000000000 C12 C 0.554399700000 -0.003361650000 0.817855780000 1.000000000000 C13 C 0.525541370000 0.106071340000 0.865782720000 1.000000000000 C14 C -0.169546810000 -0.156458600000 1.202462150000 1.000000000000 C15 C 0.282945900000 -0.013230910000 0.975617240000 1.000000000000 C16 C 0.335690140000 -0.123318900000 0.912997440000 1.000000000000 C17 C 0.256841170000 0.096867230000 1.022051370000 1.000000000000 C18 C 0.172312620000 -0.075634640000 1.023334870000 1.000000000000 C19 C -0.094010600000 -0.093513060000 1.175940010000 1.000000000000 N1 N 0.103414090000 0.144256770000 1.126062990000 1.000000000000 N2 N -0.269612590000 -0.052002630000 1.292053410000 1.000000000000 N3 N 0.258125080000 -0.183766800000 0.941448490000 1.000000000000 H1 H 0.548088380000 0.260040230000 0.895701260000 1.000000000000 H2 H -0.801218530000 -0.143707810000 1.580435480000 1.000000000000 H3 H 0.834753050000 0.175245310000 0.702432830000 1.000000000000 H4 H -0.485586090000 -0.222744500000 1.370526260000 1.000000000000 H5 H 0.910970340000 -0.045215940000 0.595122110000 1.000000000000 H6 H 0.715075490000 -0.150322120000 0.680916460000 1.000000000000 H7 H 0.084572510000 0.235976050000 1.162941810000 1.000000000000 H8 H -0.641152830000 -0.035229180000 1.517117150000 1.000000000000 H9 H 0.871454310000 0.061317970000 0.648638690000 1.000000000000 H10 H -0.059457030000 0.033032320000 1.191124510000 1.000000000000 H11 H -0.039060790000 -0.247123620000 1.098959690000 1.000000000000 #END data_mol9_opt_14-QR-14-7354-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.3589 _cell_length_b 5.9943 _cell_length_c 19.8943 _cell_angle_alpha 90.0 _cell_angle_beta 71.8346 _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 0.372791930000 0.710981200000 0.050042240000 1.000000000000 C2 C -0.269771840000 1.537262730000 0.074828300000 1.000000000000 C3 C 0.286425130000 0.599526990000 0.098220440000 1.000000000000 C4 C -0.350054460000 1.412120590000 0.123505330000 1.000000000000 C5 C -0.124560480000 0.562151580000 0.227795990000 1.000000000000 C6 C -0.231379050000 0.644166930000 0.242857240000 1.000000000000 C7 C 0.346683160000 0.907936900000 0.018092240000 1.000000000000 C8 C -0.155682320000 1.465155980000 0.055748320000 1.000000000000 C9 C 0.078782310000 0.582893150000 0.163301140000 1.000000000000 C10 C 0.046330820000 0.972125940000 0.094506710000 1.000000000000 C11 C -0.395051910000 1.083476950000 0.202668460000 1.000000000000 C12 C -0.030350030000 0.671591540000 0.177838430000 1.000000000000 C13 C 0.173414400000 0.683372020000 0.114925420000 1.000000000000 C14 C -0.315801390000 1.219392110000 0.152053990000 1.000000000000 C15 C -0.048824580000 0.873101970000 0.142744480000 1.000000000000 C16 C -0.253911540000 0.843046150000 0.209459450000 1.000000000000 C17 C 0.156164270000 0.882697050000 0.079870900000 1.000000000000 C18 C -0.165099800000 0.960118200000 0.159683810000 1.000000000000 C19 C -0.198446440000 1.158777610000 0.129679900000 1.000000000000 N1 N 0.244326300000 0.991804950000 0.031637560000 1.000000000000 N2 N -0.121051510000 1.285933820000 0.081469800000 1.000000000000 N3 N -0.366609150000 0.904986120000 0.230200420000 1.000000000000 H1 H 0.460079190000 0.652976140000 0.035758550000 1.000000000000 H2 H -0.292052890000 1.686593090000 0.051470040000 1.000000000000 H3 H 0.302339050000 0.448810220000 0.123873360000 1.000000000000 H4 H -0.439391000000 1.458503310000 0.140506350000 1.000000000000 H5 H -0.108172790000 0.411597660000 0.253288560000 1.000000000000 H6 H -0.304084310000 0.564817800000 0.280336880000 1.000000000000 H7 H 0.415072060000 0.997498750000 -0.020331160000 1.000000000000 H8 H -0.089776610000 1.560156340000 0.017375000000 1.000000000000 H9 H 0.090219810000 0.431693400000 0.190370920000 1.000000000000 H10 H 0.037186680000 1.122078090000 0.067015920000 1.000000000000 H11 H -0.484804500000 1.129500410000 0.219827140000 1.000000000000 #END data_mol9_opt_14-QR-14-1617-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.6399 _cell_length_b 16.7425 _cell_length_c 22.842 _cell_angle_alpha 90.0 _cell_angle_beta 105.9028 _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 0.268883510000 0.609774370000 0.593528890000 1.000000000000 C2 C 0.177065430000 1.084204780000 0.383241070000 1.000000000000 C3 C 0.276796870000 0.586748890000 0.536508000000 1.000000000000 C4 C 0.188416460000 1.054660630000 0.327679110000 1.000000000000 C5 C 0.271055580000 0.669664290000 0.329042500000 1.000000000000 C6 C 0.261798250000 0.727069490000 0.287039820000 1.000000000000 C7 C 0.250408830000 0.692796420000 0.606112960000 1.000000000000 C8 C 0.184958970000 1.028859700000 0.430040050000 1.000000000000 C9 C 0.273381030000 0.629477940000 0.431946190000 1.000000000000 C10 C 0.237151330000 0.788989470000 0.466239120000 1.000000000000 C11 C 0.219306330000 0.937398270000 0.263240820000 1.000000000000 C12 C 0.262847230000 0.689959690000 0.389597970000 1.000000000000 C13 C 0.266447070000 0.646235590000 0.491601310000 1.000000000000 C14 C 0.207281490000 0.971431630000 0.319722710000 1.000000000000 C15 C 0.243941690000 0.772923500000 0.406514070000 1.000000000000 C16 C 0.243219620000 0.809992380000 0.301634800000 1.000000000000 C17 C 0.247937480000 0.728078290000 0.508857510000 1.000000000000 C18 C 0.233665690000 0.834477370000 0.360455920000 1.000000000000 C19 C 0.214238960000 0.919799380000 0.369621020000 1.000000000000 N1 N 0.240254670000 0.749759770000 0.566457760000 1.000000000000 N2 N 0.202570650000 0.950805190000 0.424011790000 1.000000000000 N3 N 0.236167860000 0.861026940000 0.254195530000 1.000000000000 H1 H 0.276351650000 0.566474340000 0.629096780000 1.000000000000 H2 H 0.162422400000 1.147666680000 0.391492350000 1.000000000000 H3 H 0.290859500000 0.524184170000 0.524875590000 1.000000000000 H4 H 0.183020770000 1.094049370000 0.289716400000 1.000000000000 H5 H 0.285054150000 0.607043040000 0.317658100000 1.000000000000 H6 H 0.267869680000 0.713425660000 0.240989850000 1.000000000000 H7 H 0.244070390000 0.711545030000 0.651438700000 1.000000000000 H8 H 0.176215310000 1.050080840000 0.474638580000 1.000000000000 H9 H 0.287432240000 0.567792390000 0.418049190000 1.000000000000 H10 H 0.223225820000 0.849639360000 0.481101330000 1.000000000000 H11 H 0.214107870000 0.976767850000 0.225045810000 1.000000000000 #END data_mol9_opt_14-QR-14-5101-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.355 _cell_length_b 6.8416 _cell_length_c 25.0112 _cell_angle_alpha 90.0 _cell_angle_beta 103.0659 _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 0.630204480000 0.465987480000 0.707248360000 1.000000000000 C2 C 0.868892230000 0.166744600000 1.077100770000 1.000000000000 C3 C 0.797806380000 0.472396350000 0.722372960000 1.000000000000 C4 C 1.037328730000 0.176051240000 1.087816360000 1.000000000000 C5 C 1.294760770000 0.398737140000 0.870977710000 1.000000000000 C6 C 1.367919430000 0.360035040000 0.923860840000 1.000000000000 C7 C 0.540366830000 0.419516990000 0.747672290000 1.000000000000 C8 C 0.781455870000 0.205168920000 1.023024610000 1.000000000000 C9 C 1.047586120000 0.434887700000 0.797801690000 1.000000000000 C10 C 0.847988590000 0.346930000000 0.870495560000 1.000000000000 C11 C 1.288939980000 0.234868420000 1.053643400000 1.000000000000 C12 C 1.119488720000 0.394679320000 0.852591580000 1.000000000000 C13 C 0.877179920000 0.432534180000 0.777865240000 1.000000000000 C14 C 1.115055820000 0.222910790000 1.044990850000 1.000000000000 C15 C 1.018112380000 0.348874600000 0.890854780000 1.000000000000 C16 C 1.272785980000 0.313875390000 0.963240080000 1.000000000000 C17 C 0.775682050000 0.387333040000 0.815329090000 1.000000000000 C18 C 1.099219060000 0.307451530000 0.948067490000 1.000000000000 C19 C 1.016843860000 0.259552880000 0.991474240000 1.000000000000 N1 N 0.607443200000 0.381784950000 0.799165230000 1.000000000000 N2 N 0.850528820000 0.249291480000 0.982156500000 1.000000000000 N3 N 1.364835200000 0.277923220000 1.015212720000 1.000000000000 H1 H 0.564762880000 0.495309650000 0.665437410000 1.000000000000 H2 H 0.803781870000 0.131350380000 1.108682500000 1.000000000000 H3 H 0.871239900000 0.507141990000 0.692966730000 1.000000000000 H4 H 1.111964730000 0.148151500000 1.128593050000 1.000000000000 H5 H 1.367562500000 0.433576820000 0.841418670000 1.000000000000 H6 H 1.500023530000 0.361980360000 0.938844630000 1.000000000000 H7 H 0.406845140000 0.414141370000 0.735899350000 1.000000000000 H8 H 0.647921820000 0.199223010000 1.013025910000 1.000000000000 H9 H 1.126468290000 0.468821650000 0.770002350000 1.000000000000 H10 H 0.767229320000 0.313734490000 0.897239250000 1.000000000000 H11 H 1.364234090000 0.206862000000 1.094520950000 1.000000000000 #END data_mol9_opt_14-QR-14-2831-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.1643 _cell_length_b 31.6905 _cell_length_c 10.0821 _cell_angle_alpha 90.0 _cell_angle_beta 123.73070000000001 _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 0.914069840000 0.524441500000 0.186939210000 1.000000000000 C2 C 2.310119660000 0.713582180000 0.219338190000 1.000000000000 C3 C 1.127041060000 0.531115420000 0.345956960000 1.000000000000 C4 C 2.509314220000 0.718187180000 0.381555250000 1.000000000000 C5 C 2.083480770000 0.604568860000 0.759582810000 1.000000000000 C6 C 2.321273700000 0.631450980000 0.803165420000 1.000000000000 C7 C 0.952119640000 0.545906410000 0.074657880000 1.000000000000 C8 C 2.054728890000 0.686113490000 0.162185050000 1.000000000000 C9 C 1.610195350000 0.568382970000 0.553457190000 1.000000000000 C10 C 1.641120710000 0.607218920000 0.313543740000 1.000000000000 C11 C 2.649784790000 0.699093410000 0.651874140000 1.000000000000 C12 C 1.852959630000 0.596193940000 0.594749740000 1.000000000000 C13 C 1.379446700000 0.559222130000 0.394329150000 1.000000000000 C14 C 2.451556510000 0.695623520000 0.483050190000 1.000000000000 C15 C 1.872915860000 0.616599930000 0.472153980000 1.000000000000 C16 C 2.350823970000 0.652410490000 0.686176260000 1.000000000000 C17 C 1.396712640000 0.579233810000 0.272049920000 1.000000000000 C18 C 2.132261710000 0.645628510000 0.521279170000 1.000000000000 C19 C 2.187269630000 0.668518470000 0.414818670000 1.000000000000 N1 N 1.179863080000 0.572025140000 0.112976180000 1.000000000000 N2 N 1.994578060000 0.664614010000 0.253944910000 1.000000000000 N3 N 2.604216240000 0.678750950000 0.749115260000 1.000000000000 H1 H 0.718294100000 0.503311060000 0.144857230000 1.000000000000 H2 H 2.345077000000 0.730258360000 0.136714330000 1.000000000000 H3 H 1.107333430000 0.515449180000 0.435708310000 1.000000000000 H4 H 2.710522180000 0.738832900000 0.433351520000 1.000000000000 H5 H 2.062692990000 0.588821700000 0.848790860000 1.000000000000 H6 H 2.498471170000 0.638366110000 0.926764620000 1.000000000000 H7 H 0.783302990000 0.540736860000 -0.052181140000 1.000000000000 H8 H 1.892163670000 0.681668010000 0.034427690000 1.000000000000 H9 H 1.600887190000 0.553515090000 0.647754080000 1.000000000000 H10 H 1.645280980000 0.621550110000 0.217961780000 1.000000000000 H11 H 2.851892900000 0.719804870000 0.704263860000 1.000000000000 #END data_mol9_opt_14-QR-14-4408-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.6989 _cell_length_b 12.0741 _cell_length_c 30.5719 _cell_angle_alpha 90.0 _cell_angle_beta 86.5077 _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 0.857227490000 0.904940310000 0.842443320000 1.000000000000 C2 C 0.804214860000 0.256668120000 1.003389470000 1.000000000000 C3 C 0.992691310000 0.826807350000 0.813568200000 1.000000000000 C4 C 0.941604890000 0.184856450000 0.971749040000 1.000000000000 C5 C 1.319702890000 0.435021650000 0.788130540000 1.000000000000 C6 C 1.345244170000 0.329467120000 0.802366250000 1.000000000000 C7 C 0.750229850000 0.871987080000 0.886074130000 1.000000000000 C8 C 0.767677720000 0.368796460000 0.991675330000 1.000000000000 C9 C 1.156822440000 0.628782200000 0.801213190000 1.000000000000 C10 C 0.931417130000 0.581984250000 0.888221790000 1.000000000000 C11 C 1.183117500000 0.155037230000 0.895382180000 1.000000000000 C12 C 1.180494680000 0.520759550000 0.816843220000 1.000000000000 C13 C 1.022530290000 0.715274130000 0.827929030000 1.000000000000 C14 C 1.039206830000 0.225416650000 0.929439900000 1.000000000000 C15 C 1.065162310000 0.494932680000 0.861814620000 1.000000000000 C16 C 1.234386420000 0.299858660000 0.846580830000 1.000000000000 C17 C 0.907500700000 0.690702860000 0.872462370000 1.000000000000 C18 C 1.094877310000 0.380135600000 0.876779790000 1.000000000000 C19 C 0.992854590000 0.340204000000 0.920470700000 1.000000000000 N1 N 0.772242940000 0.770649320000 0.900877950000 1.000000000000 N2 N 0.856383220000 0.409172660000 0.952446110000 1.000000000000 N3 N 1.276543600000 0.189476640000 0.856039620000 1.000000000000 H1 H 0.829749520000 0.990810750000 0.832888560000 1.000000000000 H2 H 0.725588590000 0.229320070000 1.036341910000 1.000000000000 H3 H 1.077549150000 0.848133420000 0.780013510000 1.000000000000 H4 H 0.976825730000 0.097466850000 0.978627890000 1.000000000000 H5 H 1.404175570000 0.456796100000 0.754629710000 1.000000000000 H6 H 1.449170070000 0.263088340000 0.781376370000 1.000000000000 H7 H 0.642072250000 0.933801930000 0.909237560000 1.000000000000 H8 H 0.659993810000 0.428064370000 1.015889000000 1.000000000000 H9 H 1.245239980000 0.645842870000 0.767366150000 1.000000000000 H10 H 0.842152560000 0.567169760000 0.921878520000 1.000000000000 H11 H 1.218676030000 0.067259380000 0.902169980000 1.000000000000 #END data_mol9_opt_14-QR-14-6059-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7618 _cell_length_b 31.5064 _cell_length_c 13.286 _cell_angle_alpha 90.0 _cell_angle_beta 59.2584 _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 0.224672620000 0.686811020000 0.315209850000 1.000000000000 C2 C 1.080811790000 0.474446090000 -0.240874910000 1.000000000000 C3 C 0.262764790000 0.706633310000 0.218712700000 1.000000000000 C4 C 1.106756820000 0.497361910000 -0.332326340000 1.000000000000 C5 C 0.613125220000 0.693662890000 -0.192025540000 1.000000000000 C6 C 0.735343430000 0.670298080000 -0.289710290000 1.000000000000 C7 C 0.315856510000 0.642657010000 0.308610120000 1.000000000000 C8 C 0.956211110000 0.496089160000 -0.135127920000 1.000000000000 C9 C 0.440863050000 0.699620600000 0.011360800000 1.000000000000 C10 C 0.604284310000 0.613357830000 0.017256980000 1.000000000000 C11 C 1.030880640000 0.566300630000 -0.408682790000 1.000000000000 C12 C 0.568048390000 0.674742570000 -0.088069590000 1.000000000000 C13 C 0.391868980000 0.682627350000 0.114936420000 1.000000000000 C14 C 1.009248870000 0.540959070000 -0.317143110000 1.000000000000 C15 C 0.654243800000 0.630007930000 -0.086694650000 1.000000000000 C16 C 0.824039850000 0.625910320000 -0.292581110000 1.000000000000 C17 C 0.476058110000 0.638414560000 0.117340030000 1.000000000000 C18 C 0.786900500000 0.605104060000 -0.193318750000 1.000000000000 C19 C 0.885700630000 0.560268240000 -0.207031670000 1.000000000000 N1 N 0.435590020000 0.619196570000 0.215382000000 1.000000000000 N2 N 0.863073880000 0.536773000000 -0.118255700000 1.000000000000 N3 N 0.944006210000 0.606559380000 -0.397963270000 1.000000000000 H1 H 0.127204040000 0.703876030000 0.396040510000 1.000000000000 H2 H 1.152717810000 0.440896030000 -0.248441660000 1.000000000000 H3 H 0.196566050000 0.740211240000 0.219739000000 1.000000000000 H4 H 1.200967620000 0.482617960000 -0.416138790000 1.000000000000 H5 H 0.546623160000 0.727235350000 -0.190524440000 1.000000000000 H6 H 0.771698650000 0.683769890000 -0.369401870000 1.000000000000 H7 H 0.286099700000 0.626672230000 0.385156620000 1.000000000000 H8 H 0.932365180000 0.478969780000 -0.060831800000 1.000000000000 H9 H 0.378410420000 0.733069560000 0.007913650000 1.000000000000 H10 H 0.664316550000 0.580301420000 0.022847000000 1.000000000000 H11 H 1.125163090000 0.551597020000 -0.492912240000 1.000000000000 #END data_mol9_opt_61-QR-61-6301-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.5871 _cell_length_b 3.9712 _cell_length_c 22.5256 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z 5 1/2-x,-y,1/2+z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.829278390000 0.654790140000 0.694542140000 1.000000000000 C2 C 1.014821470000 0.676592020000 0.370791240000 1.000000000000 C3 C 0.806584260000 0.488364640000 0.651322580000 1.000000000000 C4 C 0.989354160000 0.504496650000 0.330787750000 1.000000000000 C5 C 0.804298280000 0.070900940000 0.445106250000 1.000000000000 C6 C 0.823409060000 0.031926620000 0.391428070000 1.000000000000 C7 C 0.871807140000 0.779963230000 0.681179300000 1.000000000000 C8 C 0.997657430000 0.730296660000 0.428061650000 1.000000000000 C9 C 0.805874360000 0.279313500000 0.547110850000 1.000000000000 C10 C 0.889638290000 0.544880010000 0.530301370000 1.000000000000 C11 C 0.919860320000 0.210802190000 0.308779800000 1.000000000000 C12 C 0.826375480000 0.243538730000 0.492219250000 1.000000000000 C13 C 0.826080210000 0.445309210000 0.594478910000 1.000000000000 C14 C 0.947686870000 0.389957860000 0.348274140000 1.000000000000 C15 C 0.869751220000 0.379496060000 0.482668770000 1.000000000000 C16 C 0.866298840000 0.161952950000 0.379856950000 1.000000000000 C17 C 0.868991040000 0.580678750000 0.585557770000 1.000000000000 C18 C 0.890022540000 0.335550340000 0.424213040000 1.000000000000 C19 C 0.932941910000 0.455481760000 0.407170740000 1.000000000000 N1 N 0.891155280000 0.747029020000 0.629679820000 1.000000000000 N2 N 0.958872330000 0.626410970000 0.445717400000 1.000000000000 N3 N 0.881253690000 0.101884250000 0.323290580000 1.000000000000 H1 H 0.815676630000 0.693142910000 0.738444360000 1.000000000000 H2 H 1.047032820000 0.769429930000 0.359371440000 1.000000000000 H3 H 0.774098270000 0.388722480000 0.659509030000 1.000000000000 H4 H 1.000621020000 0.454837190000 0.285946910000 1.000000000000 H5 H 0.771833550000 -0.028139440000 0.453526070000 1.000000000000 H6 H 0.807488790000 -0.097514160000 0.355076810000 1.000000000000 H7 H 0.890062750000 0.912718310000 0.715403930000 1.000000000000 H8 H 1.016893860000 0.865752450000 0.460902580000 1.000000000000 H9 H 0.773352440000 0.175044870000 0.553054400000 1.000000000000 H10 H 0.921856690000 0.650388980000 0.525507740000 1.000000000000 H11 H 0.931076470000 0.160390060000 0.263742810000 1.000000000000 #END data_mol9_opt_33-QR-33-562-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.2361 _cell_length_b 11.5314 _cell_length_c 3.7419 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.933572060000 0.001153190000 0.209024130000 1.000000000000 C2 C 0.736065580000 -0.531318110000 -0.620608340000 1.000000000000 C3 C 0.954112370000 -0.103066130000 0.236384820000 1.000000000000 C4 C 0.759661320000 -0.631094500000 -0.583927160000 1.000000000000 C5 C 0.947491550000 -0.526477210000 0.057314050000 1.000000000000 C6 C 0.926343540000 -0.622990400000 -0.047107130000 1.000000000000 C7 C 0.890969560000 0.003507580000 0.073209330000 1.000000000000 C8 C 0.755390890000 -0.426037450000 -0.518117670000 1.000000000000 C9 C 0.950299810000 -0.316696550000 0.144843690000 1.000000000000 C10 C 0.866787670000 -0.292593140000 -0.113974400000 1.000000000000 C11 C 0.827561960000 -0.724820380000 -0.403111870000 1.000000000000 C12 C 0.927672630000 -0.414661280000 0.035777460000 1.000000000000 C13 C 0.932379800000 -0.205708960000 0.128622630000 1.000000000000 C14 C 0.801640980000 -0.624470380000 -0.447380540000 1.000000000000 C15 C 0.884381280000 -0.403899350000 -0.098919590000 1.000000000000 C16 C 0.883460670000 -0.616718170000 -0.182352110000 1.000000000000 C17 C 0.889589550000 -0.194000740000 -0.004290670000 1.000000000000 C18 C 0.861850330000 -0.509340520000 -0.210737970000 1.000000000000 C19 C 0.818648810000 -0.514178050000 -0.350494400000 1.000000000000 N1 N 0.869609860000 -0.088303110000 -0.029278190000 1.000000000000 N2 N 0.794526660000 -0.417051570000 -0.389779450000 1.000000000000 N3 N 0.866339130000 -0.722089940000 -0.277688550000 1.000000000000 H1 H 0.948925940000 0.081435140000 0.287945530000 1.000000000000 H2 H 0.703692660000 -0.532135230000 -0.724180070000 1.000000000000 H3 H 0.986569000000 -0.108999760000 0.338295690000 1.000000000000 H4 H 0.746665460000 -0.715029370000 -0.657747940000 1.000000000000 H5 H 0.979932100000 -0.531912870000 0.159421080000 1.000000000000 H6 H 0.940551730000 -0.708506730000 -0.033893070000 1.000000000000 H7 H 0.874426880000 0.086230740000 0.050677420000 1.000000000000 H8 H 0.737660240000 -0.345279980000 -0.543265530000 1.000000000000 H9 H 0.982699170000 -0.327247400000 0.244803800000 1.000000000000 H10 H 0.834734440000 -0.279898270000 -0.211984530000 1.000000000000 H11 H 0.814622650000 -0.809208710000 -0.477100820000 1.000000000000 #END data_mol9_opt_29-QR-29-1978-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.3874 _cell_length_b 11.4173 _cell_length_c 3.8345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.825369430000 0.707357370000 0.629373520000 1.000000000000 C2 C 1.010709970000 1.249279690000 -0.320793800000 1.000000000000 C3 C 0.804141670000 0.811434580000 0.656080220000 1.000000000000 C4 C 0.986554170000 1.348765460000 -0.283160020000 1.000000000000 C5 C 0.805382080000 1.237282870000 0.439492470000 1.000000000000 C6 C 0.824737280000 1.335005500000 0.318927180000 1.000000000000 C7 C 0.866780880000 0.706422710000 0.477249120000 1.000000000000 C8 C 0.993237170000 1.142811860000 -0.202158410000 1.000000000000 C9 C 0.805228250000 1.026313960000 0.545418690000 1.000000000000 C10 C 0.886645580000 1.004893230000 0.256234290000 1.000000000000 C11 C 0.919434430000 1.440676920000 -0.083721970000 1.000000000000 C12 C 0.826006840000 1.125552210000 0.419498620000 1.000000000000 C13 C 0.823995120000 0.915347200000 0.531419940000 1.000000000000 C14 C 0.945853580000 1.340689100000 -0.129787730000 1.000000000000 C15 C 0.868191830000 1.116191220000 0.268914080000 1.000000000000 C16 C 0.866469190000 1.330142030000 0.167587160000 1.000000000000 C17 C 0.865703760000 0.905016280000 0.382896000000 1.000000000000 C18 C 0.888783430000 1.222938900000 0.139669150000 1.000000000000 C19 C 0.930693100000 1.229260890000 -0.017239980000 1.000000000000 N1 N 0.886405240000 0.799434430000 0.358901060000 1.000000000000 N2 N 0.955328230000 1.132457330000 -0.057902220000 1.000000000000 N3 N 0.881801010000 1.436628610000 0.056949110000 1.000000000000 H1 H 0.811437590000 0.626136580000 0.720877130000 1.000000000000 H2 H 1.042149980000 1.251195630000 -0.436989890000 1.000000000000 H3 H 0.772541550000 0.816308090000 0.770075210000 1.000000000000 H4 H 0.998143210000 1.433567370000 -0.368922090000 1.000000000000 H5 H 0.773804110000 1.241657000000 0.553716860000 1.000000000000 H6 H 0.809884160000 1.420486290000 0.330599160000 1.000000000000 H7 H 0.883862060000 0.623819880000 0.455144960000 1.000000000000 H8 H 1.011461300000 1.062245250000 -0.227551610000 1.000000000000 H9 H 0.773626840000 1.035830280000 0.657060790000 1.000000000000 H10 H 0.917937300000 0.993210460000 0.146852200000 1.000000000000 H11 H 0.930961740000 1.525930870000 -0.169662980000 1.000000000000 #END data_mol9_opt_33-QR-33-3094-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1657 _cell_length_b 32.0127 _cell_length_c 3.8015 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.243390140000 0.313635610000 0.512540080000 1.000000000000 C2 C -0.238676930000 0.520271280000 -0.423742730000 1.000000000000 C3 C 0.138808950000 0.293564870000 0.433609580000 1.000000000000 C4 C -0.339303660000 0.497076160000 -0.494369480000 1.000000000000 C5 C -0.270384070000 0.304125630000 -0.047237340000 1.000000000000 C6 C -0.360209010000 0.326620690000 -0.192070400000 1.000000000000 C7 C 0.253043840000 0.357167600000 0.439936120000 1.000000000000 C8 C -0.140093690000 0.499549180000 -0.271801370000 1.000000000000 C9 C -0.067592900000 0.299369950000 0.190470710000 1.000000000000 C10 C -0.029795070000 0.384526840000 0.069883210000 1.000000000000 C11 C -0.441710430000 0.428538470000 -0.480333420000 1.000000000000 C12 C -0.158621830000 0.323378470000 0.042022120000 1.000000000000 C13 C 0.043076820000 0.316697480000 0.281723840000 1.000000000000 C14 C -0.340097170000 0.454111750000 -0.413496840000 1.000000000000 C15 C -0.140717070000 0.367535840000 -0.022299390000 1.000000000000 C16 C -0.346710650000 0.370404050000 -0.260819720000 1.000000000000 C17 C 0.061826610000 0.360337310000 0.219169090000 1.000000000000 C18 C -0.238985550000 0.391517940000 -0.179120280000 1.000000000000 C19 C -0.236252910000 0.435714660000 -0.260128410000 1.000000000000 N1 N 0.167741530000 0.379821270000 0.300749370000 1.000000000000 N2 N -0.138109200000 0.459470320000 -0.193298630000 1.000000000000 N3 N -0.445773270000 0.388871860000 -0.408861020000 1.000000000000 H1 H 0.318558800000 0.297225000000 0.628350690000 1.000000000000 H2 H -0.233916970000 0.553362820000 -0.481233360000 1.000000000000 H3 H 0.127443500000 0.260437500000 0.484320270000 1.000000000000 H4 H -0.418328990000 0.511129010000 -0.611103430000 1.000000000000 H5 H -0.281269280000 0.271009090000 0.004055220000 1.000000000000 H6 H -0.445502460000 0.312870460000 -0.262210450000 1.000000000000 H7 H 0.336099550000 0.373343760000 0.502119610000 1.000000000000 H8 H -0.058897330000 0.516922240000 -0.212078170000 1.000000000000 H9 H -0.083419290000 0.266343300000 0.235920960000 1.000000000000 H10 H -0.011954080000 0.417179670000 0.027457510000 1.000000000000 H11 H -0.521170010000 0.442540830000 -0.597639950000 1.000000000000 #END data_mol9_opt_15-QR-15-6790-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 42.5457 _cell_length_b 3.7374 _cell_length_c 23.0855 _cell_angle_alpha 90.0 _cell_angle_beta 132.6475 _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 0.064667960000 0.709042680000 0.857484600000 1.000000000000 C2 C 0.272035800000 0.755362370000 1.401299740000 1.000000000000 C3 C 0.044547560000 0.576213760000 0.880277320000 1.000000000000 C4 C 0.248762000000 0.620732720000 1.417717640000 1.000000000000 C5 C 0.055186820000 0.253887310000 1.100256430000 1.000000000000 C6 C 0.077758110000 0.228097750000 1.178195810000 1.000000000000 C7 C 0.108337270000 0.813171200000 0.916521220000 1.000000000000 C8 C 0.251247860000 0.791927530000 1.321528380000 1.000000000000 C9 C 0.050396580000 0.414418720000 0.991910890000 1.000000000000 C10 C 0.135821340000 0.633965530000 1.097933240000 1.000000000000 C11 C 0.179999230000 0.384858240000 1.368531890000 1.000000000000 C12 C 0.074491860000 0.390424470000 1.072616720000 1.000000000000 C13 C 0.067766210000 0.546171100000 0.962033210000 1.000000000000 C14 C 0.205655700000 0.525842640000 1.355139170000 1.000000000000 C15 C 0.118789340000 0.502742190000 1.128430700000 1.000000000000 C16 C 0.121679260000 0.336020330000 1.235679130000 1.000000000000 C17 C 0.111542870000 0.658205970000 1.016680950000 1.000000000000 C18 C 0.142856530000 0.472799000000 1.212739280000 1.000000000000 C19 C 0.187199240000 0.572007300000 1.276152640000 1.000000000000 N1 N 0.131074680000 0.790848570000 0.992358910000 1.000000000000 N2 N 0.211036270000 0.705716080000 1.261791580000 1.000000000000 N3 N 0.140206860000 0.293984510000 1.312372930000 1.000000000000 H1 H 0.048194580000 0.736569300000 0.795869410000 1.000000000000 H2 H 0.305237300000 0.831846880000 1.447413840000 1.000000000000 H3 H 0.011315970000 0.493591720000 0.837360930000 1.000000000000 H4 H 0.262860890000 0.585652070000 1.477896630000 1.000000000000 H5 H 0.021966600000 0.171644040000 1.057110590000 1.000000000000 H6 H 0.063969190000 0.126148920000 1.200691170000 1.000000000000 H7 H 0.124553230000 0.919220860000 0.898770900000 1.000000000000 H8 H 0.268681520000 0.897470150000 1.306296460000 1.000000000000 H9 H 0.017266140000 0.328288520000 0.951375520000 1.000000000000 H10 H 0.168576920000 0.720940340000 1.136910020000 1.000000000000 H11 H 0.194045960000 0.349447090000 1.428869440000 1.000000000000 #END data_mol9_opt_14-QR-14-2682-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.226 _cell_length_b 12.024 _cell_length_c 31.4754 _cell_angle_alpha 90.0 _cell_angle_beta 12.7891 _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 0.630276990000 0.784673060000 0.504030840000 1.000000000000 C2 C 0.121762880000 0.248464370000 0.961843880000 1.000000000000 C3 C 0.696233280000 0.686345570000 0.450468420000 1.000000000000 C4 C 0.193721890000 0.154674170000 0.902165710000 1.000000000000 C5 C 0.710825650000 0.276725230000 0.451497880000 1.000000000000 C6 C 0.658576280000 0.181128960000 0.499573020000 1.000000000000 C7 C 0.510852520000 0.782173750000 0.607222010000 1.000000000000 C8 C 0.168893380000 0.352351980000 0.918149910000 1.000000000000 C9 C 0.702606930000 0.479634750000 0.451960970000 1.000000000000 C10 C 0.467133790000 0.493561470000 0.654854120000 1.000000000000 C11 C 0.388928830000 0.071678080000 0.735618470000 1.000000000000 C12 C 0.646991780000 0.382499690000 0.503227960000 1.000000000000 C13 C 0.643670610000 0.584801120000 0.499311550000 1.000000000000 C14 C 0.310066210000 0.165746510000 0.801123190000 1.000000000000 C15 C 0.525181270000 0.388050830000 0.608282300000 1.000000000000 C16 C 0.538069870000 0.182382010000 0.603576780000 1.000000000000 C17 C 0.523006630000 0.591314310000 0.603279350000 1.000000000000 C18 C 0.470138280000 0.283694490000 0.659195350000 1.000000000000 C19 C 0.350280310000 0.274212490000 0.763234890000 1.000000000000 N1 N 0.458527870000 0.691133240000 0.655525050000 1.000000000000 N2 N 0.277130220000 0.365388040000 0.824055020000 1.000000000000 N3 N 0.497235320000 0.078658540000 0.641872410000 1.000000000000 H1 H 0.666695130000 0.863907750000 0.469854350000 1.000000000000 H2 H 0.031838810000 0.244075370000 1.039848550000 1.000000000000 H3 H 0.787523780000 0.684251080000 0.371714300000 1.000000000000 H4 H 0.163053660000 0.072126860000 0.931084590000 1.000000000000 H5 H 0.802096130000 0.275112600000 0.372767750000 1.000000000000 H6 H 0.704521790000 0.100117360000 0.462418290000 1.000000000000 H7 H 0.457782210000 0.860191440000 0.650340190000 1.000000000000 H8 H 0.114636500000 0.428424400000 0.963062370000 1.000000000000 H9 H 0.794051070000 0.473073040000 0.373206020000 1.000000000000 H10 H 0.376532100000 0.502234160000 0.732826150000 1.000000000000 H11 H 0.358268480000 -0.011308830000 0.764479130000 1.000000000000 #END data_mol9_opt_14-QR-14-7692-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8866 _cell_length_b 15.2235 _cell_length_c 22.9132 _cell_angle_alpha 90.0 _cell_angle_beta 91.9803 _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 0.293723560000 0.117660400000 0.511022160000 1.000000000000 C2 C -0.635585510000 0.373042740000 0.835805030000 1.000000000000 C3 C 0.328743310000 0.205835000000 0.501857260000 1.000000000000 C4 C -0.586291970000 0.459981260000 0.822465110000 1.000000000000 C5 C 0.141975340000 0.505946650000 0.575479970000 1.000000000000 C6 C 0.027866030000 0.561681360000 0.616473190000 1.000000000000 C7 C 0.138615360000 0.088483560000 0.563019660000 1.000000000000 C8 C -0.525204490000 0.309833420000 0.795614820000 1.000000000000 C9 C 0.232573370000 0.356952650000 0.539543130000 1.000000000000 C10 C -0.064096320000 0.285749580000 0.638439040000 1.000000000000 C11 C -0.372252100000 0.571151030000 0.753769920000 1.000000000000 C12 C 0.112076220000 0.412780580000 0.582498560000 1.000000000000 C13 C 0.209612220000 0.265604190000 0.544414500000 1.000000000000 C14 C -0.429620820000 0.482297940000 0.769921610000 1.000000000000 C15 C -0.042452570000 0.377116520000 0.634018120000 1.000000000000 C16 C -0.126770920000 0.529507240000 0.668208220000 1.000000000000 C17 C 0.057395730000 0.229582050000 0.595193930000 1.000000000000 C18 C -0.165290380000 0.438379520000 0.678045880000 1.000000000000 C19 C -0.325779130000 0.413990490000 0.731809260000 1.000000000000 N1 N 0.024981310000 0.140706510000 0.603438230000 1.000000000000 N2 N -0.378064410000 0.328617810000 0.746196870000 1.000000000000 N3 N -0.229192230000 0.594204540000 0.705689260000 1.000000000000 H1 H 0.380938050000 0.069850710000 0.479768080000 1.000000000000 H2 H -0.754838770000 0.352749060000 0.875644700000 1.000000000000 H3 H 0.445333570000 0.231039360000 0.462885390000 1.000000000000 H4 H -0.665561920000 0.511931330000 0.851523980000 1.000000000000 H5 H 0.258657810000 0.530783040000 0.536443070000 1.000000000000 H6 H 0.047393000000 0.632320690000 0.612298490000 1.000000000000 H7 H 0.109974310000 0.018341260000 0.570593930000 1.000000000000 H8 H -0.560193710000 0.240349810000 0.804712060000 1.000000000000 H9 H 0.347211280000 0.385439010000 0.501361480000 1.000000000000 H10 H -0.176669530000 0.255945480000 0.675858630000 1.000000000000 H11 H -0.451372500000 0.623462450000 0.782851980000 1.000000000000 #END data_mol9_opt_33-QR-33-1256-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0634 _cell_length_b 11.13 _cell_length_c 8.1559 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.689446260000 0.375438530000 0.220363980000 1.000000000000 C2 C 0.584437450000 0.043235540000 -0.799770520000 1.000000000000 C3 C 0.772232510000 0.353199180000 0.159053340000 1.000000000000 C4 C 0.670450990000 0.025301050000 -0.849917020000 1.000000000000 C5 C 0.951259310000 0.198129050000 -0.301007960000 1.000000000000 C6 C 0.957751370000 0.148749360000 -0.451973410000 1.000000000000 C7 C 0.614009800000 0.345520150000 0.123222270000 1.000000000000 C8 C 0.570849400000 0.094252930000 -0.643665170000 1.000000000000 C9 C 0.861751830000 0.274539550000 -0.074075170000 1.000000000000 C10 C 0.705112000000 0.222772260000 -0.243990590000 1.000000000000 C11 C 0.831076070000 0.041564540000 -0.790199370000 1.000000000000 C12 C 0.866347040000 0.223420150000 -0.229829700000 1.000000000000 C13 C 0.780504140000 0.301021770000 0.000532120000 1.000000000000 C14 C 0.740727820000 0.058107260000 -0.744990200000 1.000000000000 C15 C 0.785933280000 0.195941390000 -0.319695650000 1.000000000000 C16 C 0.880062390000 0.120017020000 -0.545654250000 1.000000000000 C17 C 0.700530430000 0.274283800000 -0.087221900000 1.000000000000 C18 C 0.794048050000 0.142304570000 -0.483158100000 1.000000000000 C19 C 0.720836130000 0.109239560000 -0.589052520000 1.000000000000 N1 N 0.618058650000 0.297446870000 -0.023041170000 1.000000000000 N2 N 0.635100010000 0.125835690000 -0.542897240000 1.000000000000 N3 N 0.897544730000 0.070529530000 -0.696667020000 1.000000000000 H1 H 0.680101630000 0.415083840000 0.340479730000 1.000000000000 H2 H 0.528317870000 0.019428790000 -0.876141420000 1.000000000000 H3 H 0.831566290000 0.374526920000 0.228708740000 1.000000000000 H4 H 0.685501310000 -0.013669260000 -0.968687650000 1.000000000000 H5 H 1.010343990000 0.219606770000 -0.230848560000 1.000000000000 H6 H 1.021024130000 0.128773220000 -0.508693490000 1.000000000000 H7 H 0.547879290000 0.363011560000 0.171313790000 1.000000000000 H8 H 0.503626300000 0.109718350000 -0.599833650000 1.000000000000 H9 H 0.923061640000 0.294198280000 -0.009415580000 1.000000000000 H10 H 0.643443450000 0.204114650000 -0.305577470000 1.000000000000 H11 H 0.846420200000 0.002518180000 -0.909368350000 1.000000000000 #END data_mol9_opt_15-QR-15-3484-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 33.3417 _cell_length_b 3.5713 _cell_length_c 33.5779 _cell_angle_alpha 90.0 _cell_angle_beta 42.6655 _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 0.147618470000 0.551895580000 0.267968590000 1.000000000000 C2 C 0.366369320000 0.468273830000 -0.124118320000 1.000000000000 C3 C 0.204291760000 0.490274480000 0.239156010000 1.000000000000 C4 C 0.421611330000 0.408334640000 -0.148641460000 1.000000000000 C5 C 0.413500190000 0.310276950000 0.049085760000 1.000000000000 C6 C 0.456610330000 0.284900770000 -0.010177680000 1.000000000000 C7 C 0.136477960000 0.585630320000 0.234494290000 1.000000000000 C8 C 0.318448760000 0.498248370000 -0.062468860000 1.000000000000 C9 C 0.309726750000 0.399504980000 0.142893110000 1.000000000000 C10 C 0.278183360000 0.474005880000 0.085784810000 1.000000000000 C11 C 0.484216990000 0.317296620000 -0.134660970000 1.000000000000 C12 C 0.353193700000 0.374004010000 0.081835520000 1.000000000000 C13 C 0.250291210000 0.461868920000 0.176792360000 1.000000000000 C14 C 0.428155780000 0.379603750000 -0.111790290000 1.000000000000 C15 C 0.337701130000 0.411753490000 0.051482240000 1.000000000000 C16 C 0.443453790000 0.320554490000 -0.042169410000 1.000000000000 C17 C 0.234450260000 0.499819670000 0.147247500000 1.000000000000 C18 C 0.384920450000 0.383177740000 -0.012774710000 1.000000000000 C19 C 0.377199460000 0.413584010000 -0.049833490000 1.000000000000 N1 N 0.177171580000 0.561633770000 0.177160340000 1.000000000000 N2 N 0.323151060000 0.472697990000 -0.026888430000 1.000000000000 N3 N 0.491931770000 0.288733960000 -0.102067150000 1.000000000000 H1 H 0.111258050000 0.575462070000 0.315409540000 1.000000000000 H2 H 0.359182690000 0.492181140000 -0.150657070000 1.000000000000 H3 H 0.214840340000 0.462779920000 0.262851400000 1.000000000000 H4 H 0.460375460000 0.382436990000 -0.195829880000 1.000000000000 H5 H 0.423795230000 0.282951790000 0.072988950000 1.000000000000 H6 H 0.502516800000 0.237097390000 -0.036005450000 1.000000000000 H7 H 0.091439560000 0.634771560000 0.257167720000 1.000000000000 H8 H 0.274051980000 0.545562400000 -0.041503970000 1.000000000000 H9 H 0.322561600000 0.370080900000 0.164525270000 1.000000000000 H10 H 0.264361060000 0.504062270000 0.065370590000 1.000000000000 H11 H 0.523225590000 0.291333440000 -0.182011800000 1.000000000000 #END data_mol9_opt_14-QR-14-7507-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.5037 _cell_length_b 12.2344 _cell_length_c 13.5619 _cell_angle_alpha 90.0 _cell_angle_beta 34.5101 _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 0.981474800000 0.084772640000 0.356047270000 1.000000000000 C2 C 1.410495260000 -0.381319490000 -0.491012180000 1.000000000000 C3 C 1.018049080000 0.151508920000 0.246149030000 1.000000000000 C4 C 1.441648840000 -0.307241930000 -0.592163330000 1.000000000000 C5 C 1.238235330000 0.182075400000 -0.285123500000 1.000000000000 C6 C 1.303927130000 0.136544250000 -0.424657080000 1.000000000000 C7 C 1.014341860000 -0.029196430000 0.318764770000 1.000000000000 C8 C 1.342030550000 -0.341558410000 -0.342434730000 1.000000000000 C9 C 1.129629750000 0.165717640000 -0.022401470000 1.000000000000 C10 C 1.184217960000 -0.059890360000 -0.071344810000 1.000000000000 C11 C 1.434215340000 -0.115648960000 -0.643957860000 1.000000000000 C12 C 1.197457820000 0.116496320000 -0.165237180000 1.000000000000 C13 C 1.087596090000 0.105233630000 0.098327310000 1.000000000000 C14 C 1.404514580000 -0.196046530000 -0.544233140000 1.000000000000 C15 C 1.226674180000 -0.000241170000 -0.192776630000 1.000000000000 C16 C 1.335033010000 0.021381850000 -0.457347570000 1.000000000000 C17 C 1.115871800000 -0.010299680000 0.072463420000 1.000000000000 C18 C 1.298127200000 -0.048393270000 -0.344746790000 1.000000000000 C19 C 1.335346770000 -0.163046800000 -0.391622090000 1.000000000000 N1 N 1.078106900000 -0.075704810000 0.184719890000 1.000000000000 N2 N 1.305983540000 -0.238216890000 -0.294265570000 1.000000000000 N3 N 1.401821630000 -0.012470400000 -0.603977870000 1.000000000000 H1 H 0.928363170000 0.116565790000 0.470129020000 1.000000000000 H2 H 1.436996890000 -0.467539130000 -0.522674130000 1.000000000000 H3 H 0.995105020000 0.238805350000 0.269421810000 1.000000000000 H4 H 1.494356210000 -0.332484130000 -0.708366570000 1.000000000000 H5 H 1.215072390000 0.269281120000 -0.261258710000 1.000000000000 H6 H 1.335801070000 0.184135130000 -0.517206300000 1.000000000000 H7 H 0.985486300000 -0.082812480000 0.405777920000 1.000000000000 H8 H 1.315774050000 -0.397844130000 -0.259299710000 1.000000000000 H9 H 1.109059300000 0.253380660000 -0.004900380000 1.000000000000 H10 H 1.203437050000 -0.146868030000 -0.085867340000 1.000000000000 H11 H 1.487046570000 -0.140714490000 -0.760640060000 1.000000000000 #END data_mol9_opt_14-QR-14-3427-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.7903 _cell_length_b 7.2828 _cell_length_c 16.0983 _cell_angle_alpha 90.0 _cell_angle_beta 141.8231 _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 0.043847020000 0.173908330000 0.902194360000 1.000000000000 C2 C 0.414718660000 1.290659320000 1.190498440000 1.000000000000 C3 C 0.066339550000 0.225493270000 1.002795740000 1.000000000000 C4 C 0.432466820000 1.329740470000 1.289247980000 1.000000000000 C5 C 0.233610050000 0.689719220000 1.343939360000 1.000000000000 C6 C 0.288215300000 0.851179790000 1.406891990000 1.000000000000 C7 C 0.078970520000 0.291663000000 0.868447450000 1.000000000000 C8 C 0.358447910000 1.124875800000 1.119170540000 1.000000000000 C9 C 0.151204480000 0.460928980000 1.174641680000 1.000000000000 C10 C 0.212647250000 0.671196570000 1.092594900000 1.000000000000 C11 C 0.410382890000 1.237520770000 1.416081250000 1.000000000000 C12 C 0.207754050000 0.627853020000 1.237826730000 1.000000000000 C13 C 0.123957450000 0.394749280000 1.070514490000 1.000000000000 C14 C 0.394307830000 1.204524750000 1.315045940000 1.000000000000 C15 C 0.240291870000 0.738632740000 1.196738670000 1.000000000000 C16 C 0.322081880000 0.965599780000 1.369735410000 1.000000000000 C17 C 0.155671860000 0.503184720000 1.028985730000 1.000000000000 C18 C 0.299555330000 0.913254180000 1.266042320000 1.000000000000 C19 C 0.338075000000 1.040021700000 1.237881860000 1.000000000000 N1 N 0.132145910000 0.448453370000 0.927600260000 1.000000000000 N2 N 0.321799560000 1.005187470000 1.140922200000 1.000000000000 N3 N 0.376549490000 1.125216180000 1.442811460000 1.000000000000 H1 H 0.000152170000 0.046198320000 0.847979130000 1.000000000000 H2 H 0.442534460000 1.382657520000 1.167126670000 1.000000000000 H3 H 0.041158040000 0.140144440000 1.031885860000 1.000000000000 H4 H 0.475323070000 1.455049370000 1.347951150000 1.000000000000 H5 H 0.208265470000 0.603868700000 1.372625040000 1.000000000000 H6 H 0.308746570000 0.901252170000 1.487287780000 1.000000000000 H7 H 0.061308990000 0.251410140000 0.788406260000 1.000000000000 H8 H 0.342960040000 1.089327910000 1.040301720000 1.000000000000 H9 H 0.127824410000 0.380617360000 1.207452290000 1.000000000000 H10 H 0.234924700000 0.748260300000 1.058299810000 1.000000000000 H11 H 0.453325250000 1.363214250000 1.475154890000 1.000000000000 #END data_mol9_opt_14-QR-14-1398-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7488 _cell_length_b 31.4788 _cell_length_c 11.508 _cell_angle_alpha 90.0 _cell_angle_beta 94.4501 _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 0.843204220000 0.313327510000 0.314781630000 1.000000000000 C2 C 0.600251320000 0.525422750000 -0.240929870000 1.000000000000 C3 C 0.685932060000 0.293528820000 0.218332880000 1.000000000000 C4 C 0.444243710000 0.502431910000 -0.332723740000 1.000000000000 C5 C 0.215262850000 0.306404390000 -0.192452270000 1.000000000000 C6 C 0.144950310000 0.329690320000 -0.290259780000 1.000000000000 C7 C 0.924974540000 0.357420140000 0.308173970000 1.000000000000 C8 C 0.683380450000 0.503889250000 -0.134940520000 1.000000000000 C9 C 0.449051920000 0.300508690000 0.011016390000 1.000000000000 C10 C 0.631440860000 0.386662360000 0.016926710000 1.000000000000 C11 C 0.213133430000 0.433470300000 -0.409463980000 1.000000000000 C12 C 0.379268750000 0.325336600000 -0.088419600000 1.000000000000 C13 C 0.608997180000 0.317493670000 0.114583190000 1.000000000000 C14 C 0.374409390000 0.458867070000 -0.317644670000 1.000000000000 C15 C 0.471738260000 0.370019980000 -0.087016250000 1.000000000000 C16 C 0.231702070000 0.374017500000 -0.293136500000 1.000000000000 C17 C 0.701770300000 0.361647520000 0.116983010000 1.000000000000 C18 C 0.393487940000 0.394859060000 -0.193696930000 1.000000000000 C19 C 0.467589250000 0.439663320000 -0.207297520000 1.000000000000 N1 N 0.859667560000 0.380844150000 0.214981110000 1.000000000000 N2 N 0.621487850000 0.463235840000 -0.118166170000 1.000000000000 N3 N 0.144275610000 0.393267760000 -0.398739130000 1.000000000000 H1 H 0.906508790000 0.296287940000 0.395574850000 1.000000000000 H2 H 0.658887660000 0.558954970000 -0.248392420000 1.000000000000 H3 H 0.618927460000 0.259996050000 0.219361800000 1.000000000000 H4 H 0.373359190000 0.517099450000 -0.416700850000 1.000000000000 H5 H 0.148801830000 0.272880150000 -0.190937120000 1.000000000000 H6 H 0.021466100000 0.316197730000 -0.370048960000 1.000000000000 H7 H 1.050293300000 0.373383510000 0.384673260000 1.000000000000 H8 H 0.806977810000 0.521078840000 -0.060338780000 1.000000000000 H9 H 0.376927180000 0.267101630000 0.007562920000 1.000000000000 H10 H 0.705333520000 0.419679760000 0.022530690000 1.000000000000 H11 H 0.141784480000 0.448088720000 -0.493891240000 1.000000000000 #END data_mol9_opt_14-QR-14-6026-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.9026 _cell_length_b 23.1716 _cell_length_c 15.6444 _cell_angle_alpha 90.0 _cell_angle_beta 166.6937 _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 0.055127150000 0.788699610000 0.457408040000 1.000000000000 C2 C -0.369088150000 0.395555910000 0.037815560000 1.000000000000 C3 C -0.023474150000 0.776110460000 0.296347510000 1.000000000000 C4 C -0.446049690000 0.387715040000 -0.123440280000 1.000000000000 C5 C -0.351002180000 0.626995380000 -0.239213490000 1.000000000000 C6 C -0.427751840000 0.571635060000 -0.335668970000 1.000000000000 C7 C 0.053623600000 0.743167070000 0.517119650000 1.000000000000 C8 C -0.285092860000 0.451892210000 0.148527740000 1.000000000000 C9 C -0.188457540000 0.700371290000 0.027038440000 1.000000000000 C10 C -0.176210780000 0.617651840000 0.169274110000 1.000000000000 C11 C -0.515145370000 0.430066690000 -0.336104370000 1.000000000000 C12 C -0.265834390000 0.642935070000 -0.068762330000 1.000000000000 C13 C -0.104225920000 0.718084210000 0.193494660000 1.000000000000 C14 C -0.438245430000 0.435561550000 -0.171310630000 1.000000000000 C15 C -0.260714100000 0.599477240000 0.002842360000 1.000000000000 C16 C -0.426242820000 0.527111070000 -0.270539460000 1.000000000000 C17 C -0.098503540000 0.675483190000 0.265496930000 1.000000000000 C18 C -0.344117800000 0.539631670000 -0.102934760000 1.000000000000 C19 C -0.350595130000 0.491056730000 -0.051103240000 1.000000000000 N1 N -0.018694600000 0.689178070000 0.427732330000 1.000000000000 N2 N -0.275652100000 0.497439230000 0.107508800000 1.000000000000 N3 N -0.510025380000 0.473143860000 -0.384200020000 1.000000000000 H1 H 0.118074280000 0.832294400000 0.539965250000 1.000000000000 H2 H -0.371671220000 0.360100770000 0.080358000000 1.000000000000 H3 H -0.025541450000 0.809411280000 0.245519730000 1.000000000000 H4 H -0.512681430000 0.345427230000 -0.214781720000 1.000000000000 H5 H -0.352627200000 0.660447450000 -0.289326150000 1.000000000000 H6 H -0.493162440000 0.558406130000 -0.464948380000 1.000000000000 H7 H 0.115948730000 0.752898330000 0.645236920000 1.000000000000 H8 H -0.222548620000 0.459729800000 0.277358950000 1.000000000000 H9 H -0.194138890000 0.732060910000 -0.029688960000 1.000000000000 H10 H -0.168808430000 0.587058400000 0.228332060000 1.000000000000 H11 H -0.582294300000 0.387683070000 -0.428259610000 1.000000000000 #END data_mol9_opt_33-QR-33-230-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.9756 _cell_length_b 20.4237 _cell_length_c 3.8638 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.877968900000 0.562509340000 0.883421460000 1.000000000000 C2 C 0.426939630000 0.384607970000 -0.070147350000 1.000000000000 C3 C 0.900658780000 0.501670520000 0.775420850000 1.000000000000 C4 C 0.455971790000 0.324772020000 -0.170217770000 1.000000000000 C5 C 0.823958000000 0.294188100000 0.215621010000 1.000000000000 C6 C 0.769642350000 0.255568360000 0.061341710000 1.000000000000 C7 C 0.798462210000 0.582413060000 0.829764570000 1.000000000000 C8 C 0.479187880000 0.428343640000 0.093697200000 1.000000000000 C9 C 0.861083840000 0.397172710000 0.492637270000 1.000000000000 C10 C 0.708193000000 0.445863220000 0.412950630000 1.000000000000 C11 C 0.568970400000 0.248478020000 -0.203674930000 1.000000000000 C12 C 0.803792970000 0.358440500000 0.335075740000 1.000000000000 C13 C 0.844339640000 0.460208870000 0.613121970000 1.000000000000 C14 C 0.535656800000 0.309643590000 -0.106259570000 1.000000000000 C15 C 0.724276950000 0.382812280000 0.291616570000 1.000000000000 C16 C 0.690205170000 0.277541570000 0.012417900000 1.000000000000 C17 C 0.765901730000 0.484841970000 0.571402700000 1.000000000000 C18 C 0.666023570000 0.340340480000 0.124208160000 1.000000000000 C19 C 0.584320510000 0.356891040000 0.060988140000 1.000000000000 N1 N 0.744487900000 0.546167310000 0.682094430000 1.000000000000 N2 N 0.553901270000 0.415637010000 0.156974750000 1.000000000000 N3 N 0.642077670000 0.232783940000 -0.148505920000 1.000000000000 H1 H 0.918934020000 0.595667320000 1.008094300000 1.000000000000 H2 H 0.366145110000 0.398398330000 -0.113770630000 1.000000000000 H3 H 0.960601740000 0.484450810000 0.810897390000 1.000000000000 H4 H 0.418841410000 0.288833560000 -0.297494870000 1.000000000000 H5 H 0.883948190000 0.277218860000 0.251779910000 1.000000000000 H6 H 0.783279090000 0.206859530000 -0.031470230000 1.000000000000 H7 H 0.780002930000 0.630811530000 0.915128060000 1.000000000000 H8 H 0.458257400000 0.476162670000 0.176651340000 1.000000000000 H9 H 0.920217120000 0.377686840000 0.521987970000 1.000000000000 H10 H 0.650035300000 0.466259630000 0.386886830000 1.000000000000 H11 H 0.531872120000 0.212301100000 -0.331628870000 1.000000000000 #END data_mol9_opt_15-QR-15-12726-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.9321 _cell_length_b 10.8499 _cell_length_c 23.5327 _cell_angle_alpha 90.0 _cell_angle_beta 54.847 _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 0.490734310000 0.640175710000 0.170523440000 1.000000000000 C2 C 0.635014600000 1.019236100000 -0.220760640000 1.000000000000 C3 C 0.575123190000 0.731749390000 0.156070840000 1.000000000000 C4 C 0.718973870000 1.108518890000 -0.230362260000 1.000000000000 C5 C 0.832130790000 1.077672750000 0.002898470000 1.000000000000 C6 C 0.871911970000 1.150899550000 -0.052594590000 1.000000000000 C7 C 0.448824140000 0.625763560000 0.126629310000 1.000000000000 C8 C 0.588223390000 0.938131340000 -0.164185950000 1.000000000000 C9 C 0.704432900000 0.906075320000 0.078276290000 1.000000000000 C10 C 0.610199330000 0.861780100000 -0.001045320000 1.000000000000 C11 C 0.841159890000 1.205867120000 -0.191366470000 1.000000000000 C12 C 0.743882760000 0.979922050000 0.020696650000 1.000000000000 C13 C 0.618378480000 0.809663010000 0.097805290000 1.000000000000 C14 C 0.754545990000 1.115505980000 -0.183989270000 1.000000000000 C15 C 0.696141950000 0.958358610000 -0.021026830000 1.000000000000 C16 C 0.827301750000 1.133184540000 -0.095430390000 1.000000000000 C17 C 0.570478050000 0.787507310000 0.056943560000 1.000000000000 C18 C 0.740259590000 1.038435450000 -0.081073360000 1.000000000000 C19 C 0.702428370000 1.029613000000 -0.128113910000 1.000000000000 N1 N 0.485708340000 0.694878190000 0.072493790000 1.000000000000 N2 N 0.619636470000 0.942337290000 -0.119983550000 1.000000000000 N3 N 0.876272960000 1.214984160000 -0.149729940000 1.000000000000 H1 H 0.455317620000 0.578773420000 0.214374910000 1.000000000000 H2 H 0.604948410000 1.010294800000 -0.255046150000 1.000000000000 H3 H 0.609622470000 0.746134050000 0.188082610000 1.000000000000 H4 H 0.758607950000 1.173852530000 -0.272943910000 1.000000000000 H5 H 0.866321620000 1.091630100000 0.035062130000 1.000000000000 H6 H 0.938446400000 1.225426730000 -0.067191790000 1.000000000000 H7 H 0.381601630000 0.553018120000 0.137852570000 1.000000000000 H8 H 0.521607060000 0.866234290000 -0.154987510000 1.000000000000 H9 H 0.741736780000 0.924246550000 0.108635800000 1.000000000000 H10 H 0.571901510000 0.841940070000 -0.030303200000 1.000000000000 H11 H 0.881081720000 1.271629060000 -0.234036040000 1.000000000000 #END data_mol9_opt_2-QR-2-7827-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1431 _cell_length_b 11.2165 _cell_length_c 20.8956 _cell_angle_alpha 44.4665 _cell_angle_beta 90.2046 _cell_angle_gamma 94.4498 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 0.484170350000 0.449462950000 0.254416440000 1.000000000000 C2 C 1.798074070000 0.828064900000 0.450015150000 1.000000000000 C3 C 0.543431700000 0.622044620000 0.178919220000 1.000000000000 C4 C 1.843475530000 0.999651530000 0.370178920000 1.000000000000 C5 C 1.086620490000 1.173226060000 0.045314850000 1.000000000000 C6 C 1.276652990000 1.266138070000 0.052607160000 1.000000000000 C7 C 0.623819880000 0.375453310000 0.337114280000 1.000000000000 C8 C 1.602795300000 0.720533460000 0.449256680000 1.000000000000 C9 C 0.818798600000 0.899382770000 0.112417220000 1.000000000000 C10 C 1.068438200000 0.728440910000 0.281262010000 1.000000000000 C11 C 1.733424640000 1.236897340000 0.207277280000 1.000000000000 C12 C 1.015017100000 0.991814910000 0.122051450000 1.000000000000 C13 C 0.742261750000 0.722191630000 0.185217360000 1.000000000000 C14 C 1.695389020000 1.060651660000 0.291780660000 1.000000000000 C15 C 1.146459390000 0.905512020000 0.208979090000 1.000000000000 C16 C 1.412411770000 1.186460660000 0.137197910000 1.000000000000 C17 C 0.871014250000 0.635451210000 0.271508740000 1.000000000000 C18 C 1.351790750000 1.008008340000 0.215844300000 1.000000000000 C19 C 1.501728860000 0.942606810000 0.297208520000 1.000000000000 N1 N 0.808037920000 0.461841390000 0.346439370000 1.000000000000 N2 N 1.461287210000 0.773668920000 0.377140760000 1.000000000000 N3 N 1.600328530000 1.297789620000 0.133689210000 1.000000000000 H1 H 0.334233430000 0.368389930000 0.252650560000 1.000000000000 H2 H 1.906882290000 0.775337280000 0.511955620000 1.000000000000 H3 H 0.442148330000 0.683924320000 0.114485260000 1.000000000000 H4 H 1.990962260000 1.089405580000 0.366149240000 1.000000000000 H5 H 0.984724960000 1.234423030000 -0.018916060000 1.000000000000 H6 H 1.334771970000 1.403283440000 -0.004256380000 1.000000000000 H7 H 0.577622250000 0.238066470000 0.397498880000 1.000000000000 H8 H 1.561341010000 0.583941900000 0.511246810000 1.000000000000 H9 H 0.723427940000 0.967293980000 0.046497590000 1.000000000000 H10 H 1.159977910000 0.658262200000 0.347257330000 1.000000000000 H11 H 1.881434680000 1.327332410000 0.202982010000 1.000000000000 #END data_mol9_opt_14-QR-14-896-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.682 _cell_length_b 23.2895 _cell_length_c 16.6513 _cell_angle_alpha 90.0 _cell_angle_beta 111.53200000000001 _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 0.173592030000 0.211987420000 0.099200630000 1.000000000000 C2 C 0.530628130000 0.604475860000 0.092748820000 1.000000000000 C3 C 0.418556600000 0.224618850000 0.181375200000 1.000000000000 C4 C 0.774963960000 0.612466010000 0.177005160000 1.000000000000 C5 C 1.146067130000 0.373716980000 0.388306840000 1.000000000000 C6 C 1.253250830000 0.429047160000 0.407808680000 1.000000000000 C7 C 0.043315620000 0.257403780000 0.037954200000 1.000000000000 C8 C 0.403135360000 0.548134750000 0.066186400000 1.000000000000 C9 C 0.784498700000 0.300333290000 0.285109690000 1.000000000000 C10 C 0.494864630000 0.382817960000 0.155093520000 1.000000000000 C11 C 1.139549000000 0.570397200000 0.320620160000 1.000000000000 C12 C 0.890415250000 0.357705710000 0.303254760000 1.000000000000 C13 C 0.535528270000 0.282575570000 0.203166810000 1.000000000000 C14 C 0.887025130000 0.564762420000 0.232800790000 1.000000000000 C15 C 0.743430800000 0.401036490000 0.236739120000 1.000000000000 C16 C 1.115239080000 0.473453740000 0.344165800000 1.000000000000 C17 C 0.388205940000 0.325059060000 0.136877820000 1.000000000000 C18 C 0.862589400000 0.460831190000 0.258844250000 1.000000000000 C19 C 0.743796870000 0.509257790000 0.200413080000 1.000000000000 N1 N 0.142312600000 0.311322360000 0.054737810000 1.000000000000 N2 N 0.502640900000 0.502721210000 0.116766780000 1.000000000000 N3 N 1.249517340000 0.527426370000 0.373878300000 1.000000000000 H1 H 0.077158790000 0.168446660000 0.079840860000 1.000000000000 H2 H 0.436749150000 0.639814890000 0.047527230000 1.000000000000 H3 H 0.525098520000 0.191407330000 0.230150560000 1.000000000000 H4 H 0.883877120000 0.654757150000 0.201577190000 1.000000000000 H5 H 1.251736050000 0.340351300000 0.436803890000 1.000000000000 H6 H 1.445780830000 0.442338000000 0.471522740000 1.000000000000 H7 H -0.151871360000 0.247640510000 -0.027606980000 1.000000000000 H8 H 0.209553810000 0.540172950000 -0.000085410000 1.000000000000 H9 H 0.898978770000 0.268734940000 0.336163610000 1.000000000000 H10 H 0.377660600000 0.413319230000 0.103431540000 1.000000000000 H11 H 1.249274820000 0.612792640000 0.345507290000 1.000000000000 #END data_mol9_opt_14-QR-14-1893-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8473 _cell_length_b 30.1489 _cell_length_c 12.2406 _cell_angle_alpha 90.0 _cell_angle_beta 72.8114 _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 0.497166350000 0.576156360000 0.159778390000 1.000000000000 C2 C 0.107061910000 0.758465270000 -0.399482480000 1.000000000000 C3 C 0.640761120000 0.553161940000 0.060474130000 1.000000000000 C4 C 0.260643410000 0.732742230000 -0.494033660000 1.000000000000 C5 C 0.890579650000 0.549156800000 -0.358537300000 1.000000000000 C6 C 0.875022390000 0.567768310000 -0.457465820000 1.000000000000 C7 C 0.337451790000 0.618455630000 0.154780900000 1.000000000000 C8 C 0.109707460000 0.741822160000 -0.292166750000 1.000000000000 C9 C 0.764823710000 0.551580540000 -0.150993910000 1.000000000000 C10 C 0.439004190000 0.634971370000 -0.141545960000 1.000000000000 C11 C 0.575009760000 0.663266310000 -0.575020060000 1.000000000000 C12 C 0.744258420000 0.571565400000 -0.251562120000 1.000000000000 C13 C 0.626423270000 0.572127270000 -0.044544250000 1.000000000000 C14 C 0.412664870000 0.691339380000 -0.480327320000 1.000000000000 C15 C 0.576399340000 0.614740320000 -0.248366170000 1.000000000000 C16 C 0.711721260000 0.610442570000 -0.458644230000 1.000000000000 C17 C 0.459937320000 0.614844670000 -0.040341250000 1.000000000000 C18 C 0.561231510000 0.634467470000 -0.356316600000 1.000000000000 C19 C 0.403483490000 0.677122440000 -0.368466420000 1.000000000000 N1 N 0.317449460000 0.637318060000 0.060520040000 1.000000000000 N2 N 0.249612990000 0.703294780000 -0.276615610000 1.000000000000 N3 N 0.717234300000 0.624887960000 -0.565662580000 1.000000000000 H1 H 0.502338830000 0.562960810000 0.241629290000 1.000000000000 H2 H -0.013042190000 0.790489160000 -0.405807870000 1.000000000000 H3 H 0.765133890000 0.520834420000 0.060194460000 1.000000000000 H4 H 0.267378510000 0.743606600000 -0.579165400000 1.000000000000 H5 H 1.014525820000 0.516852120000 -0.358323720000 1.000000000000 H6 H 0.983553950000 0.551590230000 -0.539458590000 1.000000000000 H7 H 0.222621210000 0.636948440000 0.233558200000 1.000000000000 H8 H -0.009631170000 0.761272540000 -0.215392200000 1.000000000000 H9 H 0.892008820000 0.519198600000 -0.155843620000 1.000000000000 H10 H 0.311686350000 0.667060060000 -0.134517840000 1.000000000000 H11 H 0.582377170000 0.674079300000 -0.660602840000 1.000000000000 #END data_mol9_opt_9-QR-9-1571-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3659 _cell_length_b 20.9045 _cell_length_c 8.027 _cell_angle_alpha 90.0 _cell_angle_beta 81.7685 _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 0.039696470000 0.908367330000 0.157362520000 1.000000000000 C2 C -0.000296010000 1.337978770000 0.431508330000 1.000000000000 C3 C -0.121418020000 0.922465380000 0.182252130000 1.000000000000 C4 C -0.164536340000 1.347035370000 0.452597210000 1.000000000000 C5 C -0.542615550000 1.086380200000 0.326540000000 1.000000000000 C6 C -0.587713880000 1.147026400000 0.368715560000 1.000000000000 C7 C 0.152461290000 0.957881680000 0.177226020000 1.000000000000 C8 C 0.058542350000 1.276192400000 0.387549800000 1.000000000000 C9 C -0.332737390000 1.005694560000 0.255407540000 1.000000000000 C10 C -0.091526290000 1.095556920000 0.287910910000 1.000000000000 C11 C -0.437224710000 1.301493060000 0.450088790000 1.000000000000 C12 C -0.375564040000 1.068562170000 0.299035600000 1.000000000000 C13 C -0.171420030000 0.985982130000 0.227074950000 1.000000000000 C14 C -0.266339110000 1.295008260000 0.429802020000 1.000000000000 C15 C -0.252328230000 1.115772790000 0.316507750000 1.000000000000 C16 C -0.470167760000 1.195427170000 0.387413100000 1.000000000000 C17 C -0.048486820000 1.032268670000 0.243919560000 1.000000000000 C18 C -0.303120210000 1.181309580000 0.362472750000 1.000000000000 C19 C -0.196307520000 1.234118700000 0.385282390000 1.000000000000 N1 N 0.112704270000 1.016960390000 0.218274860000 1.000000000000 N2 N -0.033453720000 1.226654330000 0.365360140000 1.000000000000 N3 N -0.534817800000 1.254629430000 0.430379920000 1.000000000000 H1 H 0.083071280000 0.860641010000 0.123066350000 1.000000000000 H2 H 0.082641180000 1.376505480000 0.447707300000 1.000000000000 H3 H -0.211612230000 0.886270700000 0.168492220000 1.000000000000 H4 H -0.217702890000 1.393427910000 0.486534590000 1.000000000000 H5 H -0.632258020000 1.050014870000 0.312646340000 1.000000000000 H6 H -0.712997450000 1.161796840000 0.390127890000 1.000000000000 H7 H 0.280967600000 0.946978810000 0.157567220000 1.000000000000 H8 H 0.187921350000 1.267229930000 0.369878470000 1.000000000000 H9 H -0.427559320000 0.971274180000 0.243195780000 1.000000000000 H10 H 0.004615340000 1.128773630000 0.299256280000 1.000000000000 H11 H -0.490991370000 1.348003590000 0.484078960000 1.000000000000 #END data_mol9_opt_14-QR-14-6814-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.801 _cell_length_b 30.5461 _cell_length_c 15.7416 _cell_angle_alpha 90.0 _cell_angle_beta 132.1008 _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 0.177873150000 0.070253530000 0.475332610000 1.000000000000 C2 C -0.598120930000 0.261374020000 -0.083608180000 1.000000000000 C3 C -0.169522130000 0.048995790000 0.374857370000 1.000000000000 C4 C -0.941797470000 0.237107840000 -0.179269940000 1.000000000000 C5 C -1.282036230000 0.051877930000 -0.046967320000 1.000000000000 C6 C -1.470176260000 0.071991210000 -0.146099170000 1.000000000000 C7 C 0.325010530000 0.112492020000 0.471245500000 1.000000000000 C8 C -0.381047620000 0.243148990000 0.023981820000 1.000000000000 C9 C -0.729565530000 0.050920650000 0.161965690000 1.000000000000 C10 C -0.389059600000 0.133889900000 0.173327560000 1.000000000000 C11 C -1.415473650000 0.168986680000 -0.262242390000 1.000000000000 C12 C -0.917279750000 0.072492890000 0.061187010000 1.000000000000 C13 C -0.372886020000 0.069642430000 0.269569380000 1.000000000000 C14 C -1.062268760000 0.195559050000 -0.166371380000 1.000000000000 C15 C -0.745513580000 0.115488810000 0.065357960000 1.000000000000 C16 C -1.311623510000 0.114541670000 -0.146334380000 1.000000000000 C17 C -0.200082750000 0.112148400000 0.274751180000 1.000000000000 C18 C -0.953331350000 0.136898260000 -0.042845090000 1.000000000000 C19 C -0.824074430000 0.179673810000 -0.054151010000 1.000000000000 N1 N 0.149399100000 0.132863650000 0.376780970000 1.000000000000 N2 N -0.485822570000 0.204439270000 0.038799770000 1.000000000000 N3 N -1.536330850000 0.130583070000 -0.253679010000 1.000000000000 H1 H 0.342448950000 0.055733370000 0.557432780000 1.000000000000 H2 H -0.493836220000 0.293453090000 -0.089286320000 1.000000000000 H3 H -0.292695710000 0.016780350000 0.373855960000 1.000000000000 H4 H -1.122966810000 0.249249620000 -0.264677660000 1.000000000000 H5 H -1.403878120000 0.019683330000 -0.047474400000 1.000000000000 H6 H -1.745813300000 0.057163750000 -0.228964590000 1.000000000000 H7 H 0.601585290000 0.129601590000 0.550959380000 1.000000000000 H8 H -0.107539070000 0.261435990000 0.101619830000 1.000000000000 H9 H -0.864879080000 0.018721440000 0.156365260000 1.000000000000 H10 H -0.249182030000 0.165765070000 0.181112330000 1.000000000000 H11 H -1.597883110000 0.181066870000 -0.348097580000 1.000000000000 #END data_mol9_opt_14-QR-14-2617-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.1689 _cell_length_b 3.6543 _cell_length_c 41.4567 _cell_angle_alpha 90.0 _cell_angle_beta 33.9432 _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 0.919785600000 0.800061170000 0.111496460000 1.000000000000 C2 C 0.778923220000 1.312776170000 0.373189420000 1.000000000000 C3 C 0.772078930000 0.740663920000 0.164171820000 1.000000000000 C4 C 0.629479160000 1.247443530000 0.423758940000 1.000000000000 C5 C 0.354738770000 0.743965730000 0.375993420000 1.000000000000 C6 C 0.299446950000 0.798380120000 0.423807230000 1.000000000000 C7 C 1.008634730000 0.915251720000 0.109273620000 1.000000000000 C8 C 0.846851150000 1.262930480000 0.320928180000 1.000000000000 C9 C 0.562478130000 0.743278130000 0.271027430000 1.000000000000 C10 C 0.756477040000 0.969600900000 0.256910090000 1.000000000000 C11 C 0.396275010000 1.062889590000 0.472390700000 1.000000000000 C12 C 0.508728370000 0.800988800000 0.319518600000 1.000000000000 C13 C 0.711759000000 0.795616530000 0.215023420000 1.000000000000 C14 C 0.551012170000 1.134869790000 0.421483960000 1.000000000000 C15 C 0.607534360000 0.918133630000 0.313065610000 1.000000000000 C16 C 0.392851260000 0.914454050000 0.419615840000 1.000000000000 C17 C 0.810506100000 0.911619140000 0.208112570000 1.000000000000 C18 C 0.545975510000 0.975604370000 0.365307880000 1.000000000000 C19 C 0.628740900000 1.091495800000 0.366657550000 1.000000000000 N1 N 0.958579790000 0.969528870000 0.154710340000 1.000000000000 N2 N 0.776559120000 1.158085640000 0.317400320000 1.000000000000 N3 N 0.320361610000 0.958223330000 0.471974320000 1.000000000000 H1 H 0.970299020000 0.761612900000 0.071684470000 1.000000000000 H2 H 0.843802750000 1.399606750000 0.372792810000 1.000000000000 H3 H 0.700176990000 0.652780030000 0.167938310000 1.000000000000 H4 H 0.570434650000 1.280512690000 0.465480120000 1.000000000000 H5 H 0.283377750000 0.656079450000 0.379508940000 1.000000000000 H6 H 0.183596990000 0.757548030000 0.466979970000 1.000000000000 H7 H 1.126359330000 0.963091840000 0.067458140000 1.000000000000 H8 H 0.965038140000 1.311959180000 0.280028340000 1.000000000000 H9 H 0.485993650000 0.655436430000 0.277105100000 1.000000000000 H10 H 0.834441460000 1.056540500000 0.249766660000 1.000000000000 H11 H 0.336649570000 1.095973320000 0.514343980000 1.000000000000 #END data_mol9_opt_2-QR-2-5227-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.7618 _cell_length_b 4.3572 _cell_length_c 23.6197 _cell_angle_alpha 83.9065 _cell_angle_beta 39.1171 _cell_angle_gamma 92.8327 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 0.215717920000 0.232575720000 0.247475570000 1.000000000000 C2 C 1.179417840000 1.765860300000 0.049868470000 1.000000000000 C3 C 0.161504650000 0.215485290000 0.322772860000 1.000000000000 C4 C 1.111127690000 1.730110140000 0.129537340000 1.000000000000 C5 C 0.310538700000 0.629884990000 0.455279220000 1.000000000000 C6 C 0.424989130000 0.830094350000 0.447676010000 1.000000000000 C7 C 0.389782900000 0.458855860000 0.164645470000 1.000000000000 C8 C 1.070000490000 1.567061230000 0.050950730000 1.000000000000 C9 C 0.238675500000 0.426843640000 0.388717610000 1.000000000000 C10 C 0.574297880000 0.852853290000 0.219662280000 1.000000000000 C11 C 0.859336330000 1.451650790000 0.292432270000 1.000000000000 C12 C 0.359690500000 0.635772580000 0.378760590000 1.000000000000 C13 C 0.280218820000 0.423664060000 0.316142000000 1.000000000000 C14 C 0.936956460000 1.499623020000 0.208091970000 1.000000000000 C15 C 0.534184980000 0.858067900000 0.291718790000 1.000000000000 C16 C 0.599077520000 1.054364350000 0.362962000000 1.000000000000 C17 C 0.452363580000 0.642566410000 0.229741430000 1.000000000000 C18 C 0.656923350000 1.073388860000 0.284513570000 1.000000000000 C19 C 0.835597600000 1.308792050000 0.202993320000 1.000000000000 N1 N 0.503854800000 0.655310010000 0.155016190000 1.000000000000 N2 N 0.906818650000 1.349677780000 0.123219600000 1.000000000000 N3 N 0.699496450000 1.241337840000 0.366153190000 1.000000000000 H1 H 0.129598800000 0.078634070000 0.249496840000 1.000000000000 H2 H 1.312511880000 1.939660790000 -0.012182340000 1.000000000000 H3 H 0.030083220000 0.046811850000 0.387297160000 1.000000000000 H4 H 1.188489450000 1.875554680000 0.133315890000 1.000000000000 H5 H 0.179047600000 0.460802860000 0.519601340000 1.000000000000 H6 H 0.391265210000 0.830847820000 0.504370880000 1.000000000000 H7 H 0.433788600000 0.473740370000 0.104419060000 1.000000000000 H8 H 1.119683940000 1.588544330000 -0.010900330000 1.000000000000 H9 H 0.108812300000 0.262645500000 0.454715890000 1.000000000000 H10 H 0.702129090000 1.013245250000 0.153594680000 1.000000000000 H11 H 0.936574190000 1.597341090000 0.296476380000 1.000000000000 #END data_mol9_opt_14-QR-14-5539-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.7721 _cell_length_b 5.9299 _cell_length_c 19.98 _cell_angle_alpha 90.0 _cell_angle_beta 78.7083 _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 0.792656920000 0.161132300000 0.135031060000 1.000000000000 C2 C 0.228439790000 1.080708160000 0.018019090000 1.000000000000 C3 C 0.690786280000 0.065085370000 0.166742530000 1.000000000000 C4 C 0.131392010000 0.970120290000 0.051633760000 1.000000000000 C5 C 0.263825410000 0.094640940000 0.212211300000 1.000000000000 C6 C 0.163635060000 0.192857060000 0.204341940000 1.000000000000 C7 C 0.788857880000 0.359770360000 0.095415660000 1.000000000000 C8 C 0.337214600000 0.991111210000 0.023251980000 1.000000000000 C9 C 0.475310010000 0.082245070000 0.189304630000 1.000000000000 C10 C 0.487476640000 0.471710270000 0.109300400000 1.000000000000 C11 C 0.046834480000 0.652943380000 0.125362990000 1.000000000000 C12 C 0.373472000000 0.187445900000 0.180359520000 1.000000000000 C13 C 0.584378480000 0.166126260000 0.159224380000 1.000000000000 C14 C 0.144108490000 0.774324980000 0.089471970000 1.000000000000 C15 C 0.378040350000 0.389349810000 0.139118120000 1.000000000000 C16 C 0.163737600000 0.392815820000 0.163992040000 1.000000000000 C17 C 0.589964040000 0.365671210000 0.118299200000 1.000000000000 C18 C 0.268682570000 0.494039210000 0.131124440000 1.000000000000 C19 C 0.257588570000 0.695543390000 0.091948470000 1.000000000000 N1 N 0.693404180000 0.459112320000 0.086929260000 1.000000000000 N2 N 0.351897090000 0.808587800000 0.058183470000 1.000000000000 N3 N 0.055195100000 0.472154530000 0.160825280000 1.000000000000 H1 H 0.875641860000 0.089756440000 0.139377840000 1.000000000000 H2 H 0.222956100000 1.231728840000 -0.011660420000 1.000000000000 H3 H 0.689514600000 -0.086261840000 0.197424940000 1.000000000000 H4 H 0.045026930000 1.030331360000 0.049714720000 1.000000000000 H5 H 0.263055020000 -0.056620780000 0.242829110000 1.000000000000 H6 H 0.079631550000 0.126275370000 0.227788580000 1.000000000000 H7 H 0.869680190000 0.437114180000 0.070015910000 1.000000000000 H8 H 0.415968020000 1.074266170000 -0.002665830000 1.000000000000 H9 H 0.469382650000 -0.068856110000 0.220488570000 1.000000000000 H10 H 0.495612940000 0.621210000000 0.078181890000 1.000000000000 H11 H -0.039986190000 0.712863230000 0.123519640000 1.000000000000 #END data_mol9_opt_61-QR-61-528-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.7937 _cell_length_b 7.2368 _cell_length_c 15.2719 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z 5 1/2-x,-y,1/2+z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.886480920000 0.385529830000 0.559205330000 1.000000000000 C2 C 1.235178720000 -0.028172490000 0.644336830000 1.000000000000 C3 C 0.905994030000 0.359526930000 0.476458050000 1.000000000000 C4 C 1.250619750000 -0.050481900000 0.558630470000 1.000000000000 C5 C 1.059420190000 0.169474370000 0.291617310000 1.000000000000 C6 C 1.110559660000 0.107586190000 0.282499180000 1.000000000000 C7 C 0.920731860000 0.346921070000 0.631844340000 1.000000000000 C8 C 1.182476910000 0.036155450000 0.660538530000 1.000000000000 C9 C 0.983793810000 0.263360320000 0.383972630000 1.000000000000 C10 C 1.044124170000 0.196216870000 0.535375470000 1.000000000000 C11 C 1.227470470000 -0.029087580000 0.401330870000 1.000000000000 C12 C 1.036659500000 0.199789390000 0.376632050000 1.000000000000 C13 C 0.959758440000 0.294845900000 0.465440270000 1.000000000000 C14 C 1.213742640000 -0.008863890000 0.491226340000 1.000000000000 C15 C 1.068539600000 0.164289190000 0.454308540000 1.000000000000 C16 C 1.143672220000 0.070422750000 0.357421800000 1.000000000000 C17 C 0.990894960000 0.260133670000 0.542722750000 1.000000000000 C18 C 1.123938460000 0.097422470000 0.443361020000 1.000000000000 C19 C 1.161197220000 0.055466270000 0.513641660000 1.000000000000 N1 N 0.970403710000 0.287311920000 0.625211420000 1.000000000000 N2 N 1.147115760000 0.076171820000 0.599001720000 1.000000000000 N3 N 1.194591770000 0.008164440000 0.337470390000 1.000000000000 H1 H 0.845782650000 0.434545560000 0.570589110000 1.000000000000 H2 H 1.262117310000 -0.058338470000 0.698295040000 1.000000000000 H3 H 0.881346830000 0.387134730000 0.419203020000 1.000000000000 H4 H 1.290651380000 -0.099446950000 0.541655790000 1.000000000000 H5 H 1.034612310000 0.197314810000 0.234616370000 1.000000000000 H6 H 1.128748040000 0.083411790000 0.219085950000 1.000000000000 H7 H 0.905440180000 0.367314230000 0.697928250000 1.000000000000 H8 H 1.168853680000 0.055561990000 0.727603090000 1.000000000000 H9 H 0.960807330000 0.288886370000 0.324679370000 1.000000000000 H10 H 1.066076440000 0.171964260000 0.595077500000 1.000000000000 H11 H 1.267613660000 -0.078288030000 0.384061140000 1.000000000000 #END data_mol9_opt_15-QR-15-8109-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 48.3172 _cell_length_b 3.5859 _cell_length_c 24.1274 _cell_angle_alpha 90.0 _cell_angle_beta 40.4522 _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 0.334806850000 1.108182950000 0.563422550000 1.000000000000 C2 C 0.507551850000 1.324099090000 0.608879870000 1.000000000000 C3 C 0.307073610000 1.179795040000 0.648045400000 1.000000000000 C4 C 0.477018080000 1.396615350000 0.694772430000 1.000000000000 C5 C 0.288117460000 1.427532570000 0.876515170000 1.000000000000 C6 C 0.304246150000 1.474888720000 0.903424080000 1.000000000000 C7 C 0.379248640000 1.085798580000 0.507597920000 1.000000000000 C8 C 0.493821470000 1.270030320000 0.574779220000 1.000000000000 C9 C 0.297984290000 1.304250630000 0.762738110000 1.000000000000 C10 C 0.386283860000 1.248675710000 0.642412300000 1.000000000000 C11 C 0.400798920000 1.487634320000 0.833944610000 1.000000000000 C12 C 0.315530810000 1.351128530000 0.788612790000 1.000000000000 C13 C 0.323395680000 1.229718290000 0.677695240000 1.000000000000 C14 C 0.433802250000 1.413956200000 0.744731660000 1.000000000000 C15 C 0.361192420000 1.323236360000 0.727215860000 1.000000000000 C16 C 0.349218130000 1.450035140000 0.845048950000 1.000000000000 C17 C 0.368602700000 1.201680060000 0.616397230000 1.000000000000 C18 C 0.378196090000 1.374854140000 0.757377850000 1.000000000000 C19 C 0.422789270000 1.355809760000 0.704858760000 1.000000000000 N1 N 0.395842070000 1.129445580000 0.531666070000 1.000000000000 N2 N 0.453705060000 1.284535840000 0.619780800000 1.000000000000 N3 N 0.360645700000 1.505132180000 0.882028580000 1.000000000000 H1 H 0.323754620000 1.068410160000 0.538121910000 1.000000000000 H2 H 0.541133630000 1.308061520000 0.567961310000 1.000000000000 H3 H 0.272963860000 1.199318110000 0.692890850000 1.000000000000 H4 H 0.485449870000 1.440763900000 0.725055130000 1.000000000000 H5 H 0.254051760000 1.446693470000 0.921065830000 1.000000000000 H6 H 0.284277950000 1.533055460000 0.969421820000 1.000000000000 H7 H 0.401512500000 1.028884770000 0.440120070000 1.000000000000 H8 H 0.517105610000 1.211864180000 0.507019600000 1.000000000000 H9 H 0.263654560000 1.326526230000 0.810090780000 1.000000000000 H10 H 0.420382540000 1.225261520000 0.594305580000 1.000000000000 H11 H 0.409153120000 1.532251190000 0.864540470000 1.000000000000 #END data_mol9_opt_61-QR-61-2128-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.6033 _cell_length_b 3.9223 _cell_length_c 23.679 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z 5 1/2-x,-y,1/2+z 6 1/2+x,+y,1/2-z 7 1/2-x,1/2+y,+z 8 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.165470520000 0.159520840000 0.658479330000 1.000000000000 C2 C -0.011855440000 0.988399490000 0.368114480000 1.000000000000 C3 C 0.188910360000 0.077915770000 0.610653150000 1.000000000000 C4 C 0.014485650000 0.896065230000 0.322892500000 1.000000000000 C5 C 0.195696030000 0.118823420000 0.402623280000 1.000000000000 C6 C 0.177964540000 0.209658000000 0.352206540000 1.000000000000 C7 C 0.123552640000 0.335060470000 0.653146830000 1.000000000000 C8 C 0.003798620000 0.904186430000 0.422550630000 1.000000000000 C9 C 0.191864410000 0.100198210000 0.505625640000 1.000000000000 C10 C 0.109079900000 0.443534180000 0.504703410000 1.000000000000 C11 C 0.084158010000 0.621162580000 0.287367310000 1.000000000000 C12 C 0.172713750000 0.196574000000 0.454284020000 1.000000000000 C13 C 0.170781920000 0.170587640000 0.557163120000 1.000000000000 C14 C 0.055521410000 0.723383310000 0.332510600000 1.000000000000 C15 C 0.129851820000 0.374500610000 0.452960470000 1.000000000000 C16 C 0.135648150000 0.386218910000 0.348747100000 1.000000000000 C17 C 0.128385750000 0.346584240000 0.556375770000 1.000000000000 C18 C 0.111035400000 0.470977520000 0.397973720000 1.000000000000 C19 C 0.068742630000 0.648596830000 0.389043880000 1.000000000000 N1 N 0.105449700000 0.425808880000 0.605010440000 1.000000000000 N2 N 0.041966340000 0.743117750000 0.432891240000 1.000000000000 N3 N 0.122159320000 0.461240440000 0.294603600000 1.000000000000 H1 H 0.178036360000 0.093899050000 0.700064870000 1.000000000000 H2 H -0.043637490000 1.121306550000 0.362797480000 1.000000000000 H3 H 0.220975640000 -0.055670430000 0.612691260000 1.000000000000 H4 H 0.004370930000 0.953120590000 0.279862670000 1.000000000000 H5 H 0.227728740000 -0.014770840000 0.404903380000 1.000000000000 H6 H 0.194612880000 0.154306080000 0.312548890000 1.000000000000 H7 H 0.104713610000 0.400863810000 0.691071330000 1.000000000000 H8 H -0.016181250000 0.973139150000 0.459363090000 1.000000000000 H9 H 0.224019220000 -0.032960320000 0.505396790000 1.000000000000 H10 H 0.077197050000 0.575159150000 0.506033860000 1.000000000000 H11 H 0.074116430000 0.678168950000 0.244121590000 1.000000000000 #END data_mol9_opt_2-QR-2-8436-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8797 _cell_length_b 16.4449 _cell_length_c 15.5434 _cell_angle_alpha 110.339 _cell_angle_beta 132.1284 _cell_angle_gamma 83.3938 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 0.353472100000 0.327620600000 0.258951050000 1.000000000000 C2 C 2.013516470000 -0.015440970000 0.738909320000 1.000000000000 C3 C 0.772318610000 0.381347350000 0.365463960000 1.000000000000 C4 C 2.421880040000 0.043702920000 0.841486140000 1.000000000000 C5 C 2.331872530000 0.415481350000 0.778897960000 1.000000000000 C6 C 2.656551760000 0.383063080000 0.868894730000 1.000000000000 C7 C 0.277219720000 0.240346040000 0.247581380000 1.000000000000 C8 C 1.653088830000 0.012366010000 0.640005530000 1.000000000000 C9 C 1.558263860000 0.397654200000 0.573995250000 1.000000000000 C10 C 1.336444240000 0.224402320000 0.532630300000 1.000000000000 C11 C 2.878176270000 0.192610600000 0.947529930000 1.000000000000 C12 C 1.885636260000 0.362475300000 0.665169470000 1.000000000000 C13 C 1.118360440000 0.348548890000 0.461431250000 1.000000000000 C14 C 2.464183360000 0.128601750000 0.843859330000 1.000000000000 C15 C 1.777011900000 0.272876860000 0.645437000000 1.000000000000 C16 C 2.565322470000 0.294776300000 0.853627850000 1.000000000000 C17 C 1.007116410000 0.259840690000 0.440859000000 1.000000000000 C18 C 2.132407410000 0.238694580000 0.743926970000 1.000000000000 C19 C 2.081518720000 0.151105930000 0.739548300000 1.000000000000 N1 N 0.583664100000 0.207096030000 0.333019500000 1.000000000000 N2 N 1.682107770000 0.091196220000 0.639463690000 1.000000000000 N3 N 2.929517800000 0.271498160000 0.953102490000 1.000000000000 H1 H 0.080257810000 0.349902340000 0.183530890000 1.000000000000 H2 H 1.964913570000 -0.081375000000 0.732888840000 1.000000000000 H3 H 0.845771390000 0.448300830000 0.378180340000 1.000000000000 H4 H 2.712969840000 0.026481550000 0.920866700000 1.000000000000 H5 H 2.403419900000 0.482355320000 0.791129780000 1.000000000000 H6 H 2.996440440000 0.421631300000 0.955648810000 1.000000000000 H7 H -0.055589170000 0.197205570000 0.162981650000 1.000000000000 H8 H 1.324650100000 -0.032688180000 0.557289090000 1.000000000000 H9 H 1.648771590000 0.465003460000 0.591218200000 1.000000000000 H10 H 1.238513330000 0.157524780000 0.513384730000 1.000000000000 H11 H 3.171134200000 0.175528510000 1.027347120000 1.000000000000 #END data_mol9_opt_14-QR-14-6296-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.7501 _cell_length_b 3.9391 _cell_length_c 21.1945 _cell_angle_alpha 90.0 _cell_angle_beta 73.4043 _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 0.364607590000 0.548592210000 0.797830880000 1.000000000000 C2 C -0.038846940000 1.521244200000 0.635804610000 1.000000000000 C3 C 0.407798110000 0.668402160000 0.737199040000 1.000000000000 C4 C 0.010502010000 1.633087090000 0.575991800000 1.000000000000 C5 C 0.397322680000 1.263844180000 0.534982930000 1.000000000000 C6 C 0.354374230000 1.423547600000 0.498531210000 1.000000000000 C7 C 0.276669850000 0.596230490000 0.819795500000 1.000000000000 C8 C 0.000308480000 1.350991360000 0.677353890000 1.000000000000 C9 C 0.401555750000 0.969115050000 0.635378770000 1.000000000000 C10 C 0.229035840000 1.035326520000 0.687880470000 1.000000000000 C11 C 0.151224010000 1.683833210000 0.497480800000 1.000000000000 C12 C 0.355599750000 1.132045230000 0.598898700000 1.000000000000 C13 C 0.363732990000 0.836601410000 0.697998790000 1.000000000000 C14 C 0.097053990000 1.574267220000 0.558733360000 1.000000000000 C15 C 0.266187420000 1.168672460000 0.625265390000 1.000000000000 C16 C 0.265828860000 1.466076650000 0.522533270000 1.000000000000 C17 C 0.275338280000 0.871469660000 0.724592670000 1.000000000000 C18 C 0.220471730000 1.342098920000 0.585130550000 1.000000000000 C19 C 0.131387070000 1.399861110000 0.603849820000 1.000000000000 N1 N 0.233294810000 0.748918290000 0.785666120000 1.000000000000 N2 N 0.080975600000 1.292261260000 0.662628780000 1.000000000000 N3 N 0.231228330000 1.633721310000 0.479854110000 1.000000000000 H1 H 0.395675100000 0.419077030000 0.829301450000 1.000000000000 H2 H -0.105617650000 1.560538830000 0.651186430000 1.000000000000 H3 H 0.474823610000 0.637867680000 0.718457690000 1.000000000000 H4 H -0.015730360000 1.765807350000 0.541676980000 1.000000000000 H5 H 0.464314570000 1.232584220000 0.516486520000 1.000000000000 H6 H 0.384313570000 1.525663820000 0.450128130000 1.000000000000 H7 H 0.241891980000 0.501459260000 0.868041800000 1.000000000000 H8 H -0.036803690000 1.258700470000 0.725085880000 1.000000000000 H9 H 0.468495410000 0.945095620000 0.614428350000 1.000000000000 H10 H 0.162796540000 1.055922560000 0.709699110000 1.000000000000 H11 H 0.125102200000 1.817271230000 0.462931530000 1.000000000000 #END data_mol9_opt_14-QR-14-6194-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.399 _cell_length_b 28.4045 _cell_length_c 12.2922 _cell_angle_alpha 90.0 _cell_angle_beta 16.6549 _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 0.415749950000 0.392270850000 0.010032590000 1.000000000000 C2 C 1.694607410000 0.466416270000 -1.938839680000 1.000000000000 C3 C 0.406291360000 0.352169330000 -0.041382690000 1.000000000000 C4 C 1.670312120000 0.424376580000 -1.968115480000 1.000000000000 C5 C 0.764559460000 0.272329170000 -0.753843360000 1.000000000000 C6 C 0.933025540000 0.272241820000 -1.026342810000 1.000000000000 C7 C 0.600998430000 0.432050950000 -0.223855580000 1.000000000000 C8 C 1.526710790000 0.469971270000 -1.661914380000 1.000000000000 C9 C 0.588819870000 0.312324990000 -0.403184330000 1.000000000000 C10 C 0.936660900000 0.394261890000 -0.830434340000 1.000000000000 C11 C 1.447020470000 0.342689630000 -1.740854350000 1.000000000000 C12 C 0.764299220000 0.313313960000 -0.685652620000 1.000000000000 C13 C 0.581310630000 0.351385160000 -0.326159060000 1.000000000000 C14 C 1.481404550000 0.386987480000 -1.723951280000 1.000000000000 C15 C 0.945851340000 0.355438130000 -0.909788810000 1.000000000000 C16 C 1.116450580000 0.313075950000 -1.255535860000 1.000000000000 C17 C 0.760094760000 0.393237380000 -0.546154980000 1.000000000000 C18 C 1.126981600000 0.354817970000 -1.203903850000 1.000000000000 C19 C 1.319823200000 0.393697390000 -1.451991860000 1.000000000000 N1 N 0.765919940000 0.433122030000 -0.489232160000 1.000000000000 N2 N 1.348420990000 0.435685510000 -1.429812260000 1.000000000000 N3 N 1.274629140000 0.307470560000 -1.520204240000 1.000000000000 H1 H 0.286163820000 0.394400140000 0.223515320000 1.000000000000 H2 H 1.836827140000 0.496121460000 -2.120163490000 1.000000000000 H3 H 0.268394320000 0.321022400000 0.130184400000 1.000000000000 H4 H 1.793433400000 0.419319440000 -2.175300840000 1.000000000000 H5 H 0.626286740000 0.241298770000 -0.581513590000 1.000000000000 H6 H 0.937593940000 0.241770410000 -1.083986660000 1.000000000000 H7 H 0.609601040000 0.464101200000 -0.184422820000 1.000000000000 H8 H 1.540223970000 0.502737620000 -1.630447970000 1.000000000000 H9 H 0.454807790000 0.280293180000 -0.239345960000 1.000000000000 H10 H 1.067447820000 0.426409970000 -0.988883740000 1.000000000000 H11 H 1.570417730000 0.337486470000 -1.948615910000 1.000000000000 #END data_mol9_opt_14-QR-14-1355-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.4119 _cell_length_b 10.1508 _cell_length_c 26.8731 _cell_angle_alpha 90.0 _cell_angle_beta 142.0981 _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 0.538704570000 0.526702150000 0.877004600000 1.000000000000 C2 C 1.467862430000 1.205787310000 1.249794880000 1.000000000000 C3 C 0.731802270000 0.551957340000 0.891310600000 1.000000000000 C4 C 1.654418860000 1.222529860000 1.260033570000 1.000000000000 C5 C 1.499889200000 0.818159410000 1.038999980000 1.000000000000 C6 C 1.671534360000 0.914465350000 1.092260820000 1.000000000000 C7 C 0.526403840000 0.602749040000 0.918464190000 1.000000000000 C8 C 1.279653270000 1.107620630000 1.195284580000 1.000000000000 C9 C 1.119104320000 0.687170680000 0.966227860000 1.000000000000 C10 C 1.059514540000 0.824564760000 1.040972950000 1.000000000000 C11 C 1.838448310000 1.155047550000 1.224380370000 1.000000000000 C12 C 1.292821420000 0.787124460000 1.021306210000 1.000000000000 C13 C 0.914108600000 0.653116780000 0.947024320000 1.000000000000 C14 C 1.650564000000 1.142142180000 1.216326770000 1.000000000000 C15 C 1.265027810000 0.859403310000 1.060606390000 1.000000000000 C16 C 1.652058120000 0.988671460000 1.132690730000 1.000000000000 C17 C 0.884769010000 0.723892500000 0.985548850000 1.000000000000 C18 C 1.452470150000 0.963632890000 1.118138030000 1.000000000000 C19 C 1.452828740000 1.045175800000 1.162451700000 1.000000000000 N1 N 0.689080340000 0.696733770000 0.970189380000 1.000000000000 N2 N 1.270955450000 1.030990890000 1.153603100000 1.000000000000 N3 N 1.840795430000 1.082901830000 1.185021860000 1.000000000000 H1 H 0.395844090000 0.450557870000 0.835077040000 1.000000000000 H2 H 1.462981170000 1.265220290000 1.282043000000 1.000000000000 H3 H 0.748703050000 0.496504090000 0.861107900000 1.000000000000 H4 H 1.804853960000 1.296429820000 1.301069150000 1.000000000000 H5 H 1.515854370000 0.762444900000 1.008634360000 1.000000000000 H6 H 1.829814620000 0.939897930000 1.106777970000 1.000000000000 H7 H 0.373110580000 0.583131020000 0.907355820000 1.000000000000 H8 H 1.128846040000 1.091604140000 1.185609730000 1.000000000000 H9 H 1.144404290000 0.634586900000 0.937630400000 1.000000000000 H10 H 1.030366150000 0.875237580000 1.068504250000 1.000000000000 H11 H 1.989798710000 1.229092360000 1.265548420000 1.000000000000 #END data_mol9_opt_9-QR-9-2043-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3691 _cell_length_b 20.7937 _cell_length_c 8.0766 _cell_angle_alpha 90.0 _cell_angle_beta 98.4801 _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 0.133379540000 0.406300530000 0.607387160000 1.000000000000 C2 C 0.173870690000 0.837931400000 0.882899440000 1.000000000000 C3 C 0.294469250000 0.420594880000 0.631346910000 1.000000000000 C4 C 0.338171120000 0.846997230000 0.904802100000 1.000000000000 C5 C 0.715819080000 0.585489790000 0.774973700000 1.000000000000 C6 C 0.761021290000 0.646373990000 0.817949750000 1.000000000000 C7 C 0.020708200000 0.455941640000 0.628236250000 1.000000000000 C8 C 0.114901370000 0.775943680000 0.837650990000 1.000000000000 C9 C 0.505852460000 0.504345310000 0.703907080000 1.000000000000 C10 C 0.264811690000 0.594423770000 0.738252900000 1.000000000000 C11 C 0.610831640000 0.801291460000 0.902331610000 1.000000000000 C12 C 0.548758790000 0.567509070000 0.747825050000 1.000000000000 C13 C 0.344542780000 0.484429510000 0.676280310000 1.000000000000 C14 C 0.439905710000 0.794776660000 0.881573270000 1.000000000000 C15 C 0.425606790000 0.614844750000 0.766151040000 1.000000000000 C16 C 0.643567580000 0.694894220000 0.837639220000 1.000000000000 C17 C 0.221699640000 0.530823540000 0.694118260000 1.000000000000 C18 C 0.476492590000 0.680672860000 0.812620650000 1.000000000000 C19 C 0.369748250000 0.733678700000 0.835857800000 1.000000000000 N1 N 0.060530600000 0.515315700000 0.669373590000 1.000000000000 N2 N 0.206833210000 0.726218450000 0.815067340000 1.000000000000 N3 N 0.708338640000 0.754300380000 0.881746040000 1.000000000000 H1 H 0.089956320000 0.358323680000 0.573117550000 1.000000000000 H2 H 0.090979140000 0.876607560000 0.899333350000 1.000000000000 H3 H 0.384594300000 0.384311740000 0.616841860000 1.000000000000 H4 H 0.391430080000 0.893554820000 0.939583010000 1.000000000000 H5 H 0.805389560000 0.549039780000 0.760283780000 1.000000000000 H6 H 0.886322870000 0.661255240000 0.839290290000 1.000000000000 H7 H -0.107775850000 0.444879960000 0.609361300000 1.000000000000 H8 H -0.014535990000 0.766981560000 0.819159580000 1.000000000000 H9 H 0.600608860000 0.469843510000 0.690981420000 1.000000000000 H10 H 0.168732380000 0.627719120000 0.750274440000 1.000000000000 H11 H 0.664698590000 0.847953740000 0.937315570000 1.000000000000 #END data_mol9_opt_19-QR-19-2566-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 25.6933 _cell_length_b 3.7596 _cell_length_c 14.1999 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.514978900000 0.623479680000 0.605058460000 1.000000000000 C2 C 0.825871340000 0.007917360000 0.321288070000 1.000000000000 C3 C 0.507830750000 0.707759990000 0.512369980000 1.000000000000 C4 C 0.814518820000 0.100127530000 0.229993650000 1.000000000000 C5 C 0.582254590000 0.737110780000 0.192258480000 1.000000000000 C6 C 0.621779350000 0.675226650000 0.131586920000 1.000000000000 C7 C 0.563543760000 0.475689700000 0.633588680000 1.000000000000 C8 C 0.787054700000 0.063046280000 0.389845430000 1.000000000000 C9 C 0.545922260000 0.721251530000 0.351168950000 1.000000000000 C10 C 0.638046310000 0.429285930000 0.422027000000 1.000000000000 C11 C 0.751320410000 0.344713280000 0.115525950000 1.000000000000 C12 C 0.587373220000 0.655055690000 0.290341220000 1.000000000000 C13 C 0.548991800000 0.645413240000 0.447405940000 1.000000000000 C14 C 0.765254350000 0.244047340000 0.208703840000 1.000000000000 C15 C 0.635401970000 0.504033290000 0.325750760000 1.000000000000 C16 C 0.670047960000 0.525991120000 0.163293870000 1.000000000000 C17 C 0.596296140000 0.495835340000 0.483218220000 1.000000000000 C18 C 0.677923080000 0.438824600000 0.259125150000 1.000000000000 C19 C 0.728308990000 0.290497710000 0.282551660000 1.000000000000 N1 N 0.602566970000 0.413336430000 0.576688150000 1.000000000000 N2 N 0.740684130000 0.196863700000 0.372150050000 1.000000000000 N3 N 0.706347210000 0.478618530000 0.093289190000 1.000000000000 H1 H 0.484673770000 0.666464010000 0.656897710000 1.000000000000 H2 H 0.863184400000 -0.103471870000 0.340997630000 1.000000000000 H3 H 0.471485080000 0.820848720000 0.487463050000 1.000000000000 H4 H 0.842695150000 0.064674700000 0.173830230000 1.000000000000 H5 H 0.545848620000 0.850143360000 0.167745650000 1.000000000000 H6 H 0.618955630000 0.734488030000 0.057160110000 1.000000000000 H7 H 0.569492220000 0.407918570000 0.707307240000 1.000000000000 H8 H 0.794672100000 -0.006701840000 0.462886490000 1.000000000000 H9 H 0.510371150000 0.834666910000 0.322759930000 1.000000000000 H10 H 0.672861330000 0.316843720000 0.451862560000 1.000000000000 H11 H 0.779503880000 0.309334940000 0.058972050000 1.000000000000 #END data_mol9_opt_14-QR-14-2180-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.4377 _cell_length_b 23.9769 _cell_length_c 13.6069 _cell_angle_alpha 90.0 _cell_angle_beta 29.9547 _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 0.862612790000 0.572247360000 0.722986310000 1.000000000000 C2 C 0.618399110000 0.190064710000 0.898862350000 1.000000000000 C3 C 0.687324880000 0.558535440000 0.736222790000 1.000000000000 C4 C 0.440744660000 0.180923720000 0.911241510000 1.000000000000 C5 C 0.168161560000 0.409825440000 0.823043930000 1.000000000000 C6 C 0.091690210000 0.355639110000 0.850208980000 1.000000000000 C7 C 0.957235780000 0.529066020000 0.737839120000 1.000000000000 C8 C 0.710259140000 0.245329290000 0.870261940000 1.000000000000 C9 C 0.426608480000 0.483027940000 0.780027600000 1.000000000000 C10 C 0.636743290000 0.404916240000 0.805177180000 1.000000000000 C11 C 0.175213740000 0.219528220000 0.906624830000 1.000000000000 C12 C 0.351908020000 0.426850000000 0.807675720000 1.000000000000 C13 C 0.604921590000 0.501719190000 0.764388560000 1.000000000000 C14 C 0.358372020000 0.226450180000 0.895147170000 1.000000000000 C15 C 0.458730880000 0.385781350000 0.820997270000 1.000000000000 C16 C 0.191857950000 0.313481490000 0.864376530000 1.000000000000 C17 C 0.711743550000 0.461478930000 0.777434390000 1.000000000000 C18 C 0.374226570000 0.327188370000 0.850246230000 1.000000000000 C19 C 0.461507720000 0.281000950000 0.866400190000 1.000000000000 N1 N 0.887702910000 0.476265590000 0.763689140000 1.000000000000 N2 N 0.637003680000 0.288713150000 0.854700430000 1.000000000000 N3 N 0.095218030000 0.260464800000 0.892140690000 1.000000000000 H1 H 0.930543960000 0.614986140000 0.701594810000 1.000000000000 H2 H 0.687410160000 0.156398770000 0.910350570000 1.000000000000 H3 H 0.610010530000 0.590045310000 0.725741380000 1.000000000000 H4 H 0.362421320000 0.139357850000 0.933095170000 1.000000000000 H5 H 0.091549530000 0.441487640000 0.812436240000 1.000000000000 H6 H -0.046933460000 0.341632060000 0.862415370000 1.000000000000 H7 H 1.096852190000 0.539701470000 0.727443910000 1.000000000000 H8 H 0.851208080000 0.254144310000 0.859669480000 1.000000000000 H9 H 0.343570780000 0.512930040000 0.770511800000 1.000000000000 H10 H 0.721763380000 0.376091170000 0.814119730000 1.000000000000 H11 H 0.096080070000 0.177862770000 0.928643800000 1.000000000000 #END data_mol9_opt_14-QR-14-513-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.777 _cell_length_b 21.3451 _cell_length_c 14.4653 _cell_angle_alpha 90.0 _cell_angle_beta 66.5215 _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 0.747899690000 0.564409480000 0.621449440000 1.000000000000 C2 C -0.223510390000 0.905022970000 0.486708810000 1.000000000000 C3 C 0.726477780000 0.606783130000 0.694752780000 1.000000000000 C4 C -0.234592560000 0.943913860000 0.563718170000 1.000000000000 C5 C 0.381464030000 0.815851630000 0.841058240000 1.000000000000 C6 C 0.246299570000 0.871547000000 0.841405820000 1.000000000000 C7 C 0.628179790000 0.580741210000 0.548855060000 1.000000000000 C8 C -0.086246350000 0.845821930000 0.479967390000 1.000000000000 C9 C 0.551327320000 0.712471150000 0.767743570000 1.000000000000 C10 C 0.331781780000 0.734992440000 0.618177360000 1.000000000000 C11 C -0.114856550000 0.961670160000 0.713089980000 1.000000000000 C12 C 0.411364990000 0.769499990000 0.766076450000 1.000000000000 C13 C 0.585613460000 0.665730120000 0.696313500000 1.000000000000 C14 C -0.110252280000 0.923443540000 0.631987100000 1.000000000000 C15 C 0.296318940000 0.782022650000 0.689176500000 1.000000000000 C16 C 0.128805090000 0.886084640000 0.766881630000 1.000000000000 C17 C 0.472577100000 0.677580730000 0.619922970000 1.000000000000 C18 C 0.150642060000 0.842647510000 0.690479070000 1.000000000000 C19 C 0.024229780000 0.862749780000 0.619484350000 1.000000000000 N1 N 0.496756600000 0.634257310000 0.547011310000 1.000000000000 N2 N 0.031830490000 0.825368470000 0.542566930000 1.000000000000 N3 N -0.002143780000 0.944429420000 0.777355090000 1.000000000000 H1 H 0.853311130000 0.518976120000 0.617469730000 1.000000000000 H2 H -0.315983780000 0.918721310000 0.432454240000 1.000000000000 H3 H 0.814483800000 0.596357990000 0.751599800000 1.000000000000 H4 H -0.337018730000 0.990127100000 0.573136560000 1.000000000000 H5 H 0.469859970000 0.805192260000 0.897686800000 1.000000000000 H6 H 0.220545800000 0.907379670000 0.897174810000 1.000000000000 H7 H 0.644461280000 0.547204140000 0.490273630000 1.000000000000 H8 H -0.073246350000 0.813787810000 0.419923690000 1.000000000000 H9 H 0.635575000000 0.704318370000 0.826215790000 1.000000000000 H10 H 0.250206730000 0.741959510000 0.559486580000 1.000000000000 H11 H -0.217622520000 1.008075800000 0.722790320000 1.000000000000 #END data_mol9_opt_15-QR-15-7984-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.7342 _cell_length_b 9.9243 _cell_length_c 23.4918 _cell_angle_alpha 90.0 _cell_angle_beta 122.02349999999998 _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 0.226158020000 0.666045720000 0.747083100000 1.000000000000 C2 C 0.106029380000 0.229268910000 0.367566420000 1.000000000000 C3 C 0.141011030000 0.575380170000 0.732249100000 1.000000000000 C4 C 0.020896280000 0.141567280000 0.357416240000 1.000000000000 C5 C -0.110791490000 0.214504870000 0.581608140000 1.000000000000 C6 C -0.147592520000 0.133790290000 0.527581120000 1.000000000000 C7 C 0.271984580000 0.671743420000 0.705108220000 1.000000000000 C8 C 0.149939730000 0.317797050000 0.422713070000 1.000000000000 C9 C 0.014384000000 0.393427980000 0.655753960000 1.000000000000 C10 C 0.116089320000 0.421272950000 0.580092280000 1.000000000000 C11 C -0.106639540000 0.055122700000 0.393822110000 1.000000000000 C12 C -0.021907630000 0.311771690000 0.599716630000 1.000000000000 C13 C 0.100888970000 0.489699750000 0.675510380000 1.000000000000 C14 C -0.018656410000 0.143425410000 0.401849410000 1.000000000000 C15 C 0.029729810000 0.324757400000 0.559899800000 1.000000000000 C16 C -0.099082100000 0.142859140000 0.486656670000 1.000000000000 C17 C 0.152622370000 0.503403220000 0.636527180000 1.000000000000 C18 C -0.011168290000 0.236638160000 0.501429960000 1.000000000000 C19 C 0.030738970000 0.236422710000 0.456375340000 1.000000000000 N1 N 0.238083210000 0.595288390000 0.652425660000 1.000000000000 N2 N 0.114785020000 0.321927010000 0.465092230000 1.000000000000 N3 N -0.145370720000 0.054093380000 0.433686000000 1.000000000000 H1 H 0.259272680000 0.733179380000 0.789814710000 1.000000000000 H2 H 0.139123730000 0.231532810000 0.334754520000 1.000000000000 H3 H 0.103572330000 0.567501000000 0.762820470000 1.000000000000 H4 H -0.016658050000 0.070820010000 0.315864140000 1.000000000000 H5 H -0.147923210000 0.207068580000 0.612329650000 1.000000000000 H6 H -0.214533780000 0.059427430000 0.512789130000 1.000000000000 H7 H 0.339829050000 0.743716500000 0.716644950000 1.000000000000 H8 H 0.217385700000 0.388703660000 0.432293870000 1.000000000000 H9 H -0.025805760000 0.381600120000 0.684699870000 1.000000000000 H10 H 0.157219330000 0.434911700000 0.552221090000 1.000000000000 H11 H -0.144489110000 -0.016064190000 0.352181440000 1.000000000000 #END data_mol9_opt_14-QR-14-989-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.0886 _cell_length_b 8.4226 _cell_length_c 16.0335 _cell_angle_alpha 90.0 _cell_angle_beta 57.0339 _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 0.550896800000 0.969606220000 0.809549140000 1.000000000000 C2 C 0.936971050000 0.973702640000 1.173224480000 1.000000000000 C3 C 0.563200620000 0.812549880000 0.824322580000 1.000000000000 C4 C 0.944006920000 0.813026920000 1.184187910000 1.000000000000 C5 C 0.709046240000 0.414782250000 0.970578090000 1.000000000000 C6 C 0.763109110000 0.376535820000 1.022804840000 1.000000000000 C7 C 0.595615880000 1.085532220000 0.849403550000 1.000000000000 C8 C 0.882147610000 1.025360450000 1.119664560000 1.000000000000 C9 C 0.637373420000 0.613091010000 0.898479020000 1.000000000000 C10 C 0.718685850000 0.859445220000 0.970122910000 1.000000000000 C11 C 0.901680380000 0.540153390000 1.150969200000 1.000000000000 C12 C 0.693656290000 0.577314180000 0.952424460000 1.000000000000 C13 C 0.620107050000 0.769783260000 0.878913420000 1.000000000000 C14 C 0.896851890000 0.707620090000 1.142125080000 1.000000000000 C15 C 0.736405110000 0.703310820000 0.990105160000 1.000000000000 C16 C 0.806845800000 0.497052790000 1.061629370000 1.000000000000 C17 C 0.661965250000 0.895386000000 0.915850780000 1.000000000000 C18 C 0.794965330000 0.659963710000 1.046503190000 1.000000000000 C19 C 0.842850990000 0.770378450000 1.089128950000 1.000000000000 N1 N 0.648584300000 1.052395830000 0.900047800000 1.000000000000 N2 N 0.837264410000 0.929852300000 1.079523900000 1.000000000000 N3 N 0.859376030000 0.439419050000 1.113086150000 1.000000000000 H1 H 0.508120320000 1.007448080000 0.768443020000 1.000000000000 H2 H 0.971961330000 1.059187890000 1.204209120000 1.000000000000 H3 H 0.530484210000 0.720171280000 0.795332200000 1.000000000000 H4 H 0.985179510000 0.765400160000 1.224547750000 1.000000000000 H5 H 0.676199740000 0.322930190000 0.941421830000 1.000000000000 H6 H 0.775838580000 0.254780390000 1.037650580000 1.000000000000 H7 H 0.586092770000 1.210835480000 0.837917990000 1.000000000000 H8 H 0.875032290000 1.151749990000 1.109445560000 1.000000000000 H9 H 0.606219680000 0.516338670000 0.871081580000 1.000000000000 H10 H 0.748777560000 0.957374810000 0.996470850000 1.000000000000 H11 H 0.942894810000 0.491945220000 1.191473310000 1.000000000000 #END data_mol9_opt_19-QR-19-5237-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1921 _cell_length_b 29.8951 _cell_length_c 4.051 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.213383730000 0.607482540000 0.730164300000 1.000000000000 C2 C -0.463403960000 0.533760150000 1.918251950000 1.000000000000 C3 C 0.164558690000 0.647821780000 0.813336420000 1.000000000000 C4 C -0.504413660000 0.575955320000 1.989791990000 1.000000000000 C5 C -0.160932290000 0.728332210000 1.379836260000 1.000000000000 C6 C -0.262817450000 0.728495350000 1.559087840000 1.000000000000 C7 C 0.154960270000 0.567581580000 0.834725720000 1.000000000000 C8 C -0.357602600000 0.530135420000 1.731657260000 1.000000000000 C9 C -0.000360800000 0.688015610000 1.100074110000 1.000000000000 C10 C -0.100348240000 0.605816000000 1.279607270000 1.000000000000 C11 C -0.478296150000 0.657898830000 1.941796140000 1.000000000000 C12 C -0.105473830000 0.687125740000 1.284390210000 1.000000000000 C13 C 0.057201450000 0.648722050000 1.001313020000 1.000000000000 C14 C -0.440113860000 0.613424920000 1.875680540000 1.000000000000 C15 C -0.158609430000 0.644872740000 1.379606740000 1.000000000000 C16 C -0.318712520000 0.687533590000 1.659262590000 1.000000000000 C17 C 0.005495290000 0.606733950000 1.094188370000 1.000000000000 C18 C -0.269145480000 0.645593760000 1.573625160000 1.000000000000 C19 C -0.333841180000 0.606629330000 1.688464670000 1.000000000000 N1 N 0.056214040000 0.566611610000 1.007660300000 1.000000000000 N2 N -0.295559790000 0.564491430000 1.621631930000 1.000000000000 N3 N -0.421478760000 0.693219470000 1.840306920000 1.000000000000 H1 H 0.295037960000 0.605254430000 0.587369360000 1.000000000000 H2 H -0.509796110000 0.503990890000 2.000567350000 1.000000000000 H3 H 0.205978790000 0.679066860000 0.739066060000 1.000000000000 H4 H -0.585370530000 0.581080630000 2.132330470000 1.000000000000 H5 H -0.119168370000 0.759462330000 1.304906040000 1.000000000000 H6 H -0.306554760000 0.759125430000 1.634665740000 1.000000000000 H7 H 0.193381150000 0.535340140000 0.769353730000 1.000000000000 H8 H -0.322491440000 0.497252990000 1.670166150000 1.000000000000 H9 H 0.037534880000 0.720151120000 1.031983440000 1.000000000000 H10 H -0.136157540000 0.573563230000 1.344004820000 1.000000000000 H11 H -0.559496330000 0.663164030000 2.084937170000 1.000000000000 #END