data_mol6_opt_33-QR-33-71-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.6876 _cell_length_b 4.1653 _cell_length_c 10.1851 _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 0.116479020000 0.075520610000 0.005682030000 1.000000000000 C2 C 0.239749490000 0.238690360000 -0.824006930000 1.000000000000 C3 C 0.079788700000 0.255930130000 -0.017036050000 1.000000000000 C4 C 0.201832340000 0.410323970000 -0.828270280000 1.000000000000 C5 C 0.074585380000 0.786392500000 -0.612439860000 1.000000000000 C6 C 0.048166350000 0.811984690000 -0.506750490000 1.000000000000 C7 C 0.251794120000 0.082245210000 -0.704948610000 1.000000000000 C8 C 0.146024520000 0.034655140000 -0.098916840000 1.000000000000 C9 C 0.165231270000 0.275772830000 -0.484848040000 1.000000000000 C10 C 0.035848800000 0.580390040000 -0.172006580000 1.000000000000 C11 C 0.073164560000 0.391174130000 -0.142317040000 1.000000000000 C12 C 0.126213060000 0.447805660000 -0.483649920000 1.000000000000 C13 C 0.114265270000 0.605204550000 -0.605273250000 1.000000000000 C14 C 0.175607080000 0.426894200000 -0.713179360000 1.000000000000 C15 C 0.058776630000 0.660374470000 -0.384336930000 1.000000000000 C16 C 0.190660080000 0.261421210000 -0.598869240000 1.000000000000 C17 C 0.097336400000 0.478324670000 -0.370146800000 1.000000000000 C18 C 0.104767090000 0.337106330000 -0.242304440000 1.000000000000 N1 N 0.228812030000 0.090378010000 -0.596662750000 1.000000000000 N2 N 0.140757620000 0.157865650000 -0.217038390000 1.000000000000 N3 N 0.028731710000 0.708976210000 -0.286295460000 1.000000000000 N4 N 0.138203480000 0.593702790000 -0.714735660000 1.000000000000 H1 H 0.122958450000 -0.033158380000 0.100276650000 1.000000000000 H2 H 0.260792500000 0.219106130000 -0.909094360000 1.000000000000 H3 H 0.055790730000 0.296599120000 0.059436580000 1.000000000000 H4 H 0.190757160000 0.534863800000 -0.915516170000 1.000000000000 H5 H 0.067148090000 0.899166010000 -0.705565320000 1.000000000000 H6 H 0.018023350000 0.946936180000 -0.509286140000 1.000000000000 H7 H 0.281974140000 -0.054481310000 -0.701453890000 1.000000000000 H8 H 0.175421230000 -0.106684160000 -0.084329870000 1.000000000000 H9 H 0.176427780000 0.151677370000 -0.398382930000 1.000000000000 H10 H 0.011631040000 0.622061900000 -0.095691230000 1.000000000000 #END data_mol6_opt_33-QR-33-562-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.8382 _cell_length_b 10.21 _cell_length_c 4.1625 _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 0.880235140000 0.577889820000 0.530693430000 1.000000000000 C2 C 0.761640530000 -0.254910390000 0.701687770000 1.000000000000 C3 C 0.916994030000 0.556900290000 0.709679740000 1.000000000000 C4 C 0.799525690000 -0.257443820000 0.871787060000 1.000000000000 C5 C 0.925415450000 -0.036495050000 1.241930570000 1.000000000000 C6 C 0.951222400000 0.070075420000 1.266087600000 1.000000000000 C7 C 0.748967110000 -0.136752870000 0.545333360000 1.000000000000 C8 C 0.851299970000 0.472264750000 0.491386810000 1.000000000000 C9 C 0.834209820000 0.086611480000 0.734584170000 1.000000000000 C10 C 0.961707800000 0.404380030000 1.032864290000 1.000000000000 C11 C 0.924286570000 0.432291900000 0.845073640000 1.000000000000 C12 C 0.873164970000 0.089573210000 0.905019480000 1.000000000000 C13 C 0.885754970000 -0.031146490000 1.062339670000 1.000000000000 C14 C 0.825088100000 -0.141508640000 0.886898360000 1.000000000000 C15 C 0.939964100000 0.191643830000 1.114499170000 1.000000000000 C16 C 0.809436580000 -0.028221300000 0.721655110000 1.000000000000 C17 C 0.901384210000 0.204045820000 0.933977160000 1.000000000000 C18 C 0.893272240000 0.331171330000 0.792633110000 1.000000000000 N1 N 0.771328020000 -0.027749300000 0.552162640000 1.000000000000 N2 N 0.857198520000 0.354733040000 0.614778660000 1.000000000000 N3 N 0.969433460000 0.290753600000 1.161543650000 1.000000000000 N4 N 0.862445580000 -0.141366460000 1.052184340000 1.000000000000 H1 H 0.873253170000 0.671909650000 0.421961620000 1.000000000000 H2 H 0.741089990000 -0.340696920000 0.683249740000 1.000000000000 H3 H 0.940542430000 0.634231820000 0.749111260000 1.000000000000 H4 H 0.811058340000 -0.343927790000 0.996168500000 1.000000000000 H5 H 0.933346820000 -0.129006170000 1.354713600000 1.000000000000 H6 H 0.981334720000 0.068912090000 1.399815970000 1.000000000000 H7 H 0.718811970000 -0.134635400000 0.409827710000 1.000000000000 H8 H 0.821868030000 0.485477610000 0.351200050000 1.000000000000 H9 H 0.822560500000 0.172311660000 0.610654900000 1.000000000000 H10 H 0.985476470000 0.481564660000 1.073290160000 1.000000000000 #END data_mol6_opt_33-QR-33-1041-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.6431 _cell_length_b 5.4886 _cell_length_c 9.6869 _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 0.606090950000 0.752779340000 0.146037490000 1.000000000000 C2 C 0.745176220000 -0.454918670000 0.716126760000 1.000000000000 C3 C 0.571849640000 0.860431510000 0.239793710000 1.000000000000 C4 C 0.709051340000 -0.326149920000 0.794399410000 1.000000000000 C5 C 0.582396570000 0.322156020000 0.831799690000 1.000000000000 C6 C 0.554605650000 0.513828370000 0.780012220000 1.000000000000 C7 C 0.753828900000 -0.385355270000 0.576077990000 1.000000000000 C8 C 0.636915900000 0.551318550000 0.190599260000 1.000000000000 C9 C 0.665736930000 0.124117770000 0.529928130000 1.000000000000 C10 C 0.534245420000 0.870075090000 0.476879170000 1.000000000000 C11 C 0.568916990000 0.766775610000 0.375078500000 1.000000000000 C12 C 0.628390870000 0.261796640000 0.605033340000 1.000000000000 C13 C 0.620019530000 0.189723260000 0.747318420000 1.000000000000 C14 C 0.681223520000 -0.126326160000 0.733030670000 1.000000000000 C15 C 0.561596820000 0.591171910000 0.639623050000 1.000000000000 C16 C 0.692836240000 -0.071805320000 0.591767920000 1.000000000000 C17 C 0.597941850000 0.469180140000 0.550483710000 1.000000000000 C18 C 0.601611600000 0.562467620000 0.411097600000 1.000000000000 N1 N 0.729257680000 -0.203284140000 0.515034060000 1.000000000000 N2 N 0.635081350000 0.459579350000 0.316243320000 1.000000000000 N3 N 0.530475350000 0.788270660000 0.602438800000 1.000000000000 N4 N 0.645555700000 0.003243110000 0.807629750000 1.000000000000 H1 H 0.609719680000 0.818325050000 0.040999740000 1.000000000000 H2 H 0.767331110000 -0.608441420000 0.758263130000 1.000000000000 H3 H 0.546996580000 1.016064710000 0.211916720000 1.000000000000 H4 H 0.700571690000 -0.369233320000 0.901415600000 1.000000000000 H5 H 0.577646760000 0.261026140000 0.937385030000 1.000000000000 H6 H 0.525981300000 0.617209120000 0.841325370000 1.000000000000 H7 H 0.782584150000 -0.487745440000 0.513675210000 1.000000000000 H8 H 0.664425500000 0.461652070000 0.119026060000 1.000000000000 H9 H 0.674304820000 0.165957310000 0.423469720000 1.000000000000 H10 H 0.509202340000 1.026360500000 0.449574860000 1.000000000000 #END data_mol6_opt_14-QR-14-2949-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9022 _cell_length_b 11.4943 _cell_length_c 29.0455 _cell_angle_alpha 90.0 _cell_angle_beta 85.9616 _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 0.183673160000 0.976120730000 0.764523030000 1.000000000000 C2 C 0.500351960000 0.335930030000 0.571341820000 1.000000000000 C3 C 0.355593430000 1.056765630000 0.736701560000 1.000000000000 C4 C 0.660661780000 0.427147310000 0.548651810000 1.000000000000 C5 C 0.966681190000 0.826922280000 0.545371630000 1.000000000000 C6 C 0.969278640000 0.934710710000 0.563961230000 1.000000000000 C7 C 0.331134800000 0.354864840000 0.615812840000 1.000000000000 C8 C 0.166601430000 0.861097320000 0.748043890000 1.000000000000 C9 C 0.466895590000 0.656682700000 0.636766390000 1.000000000000 C10 C 0.687506670000 1.101273000000 0.662960700000 1.000000000000 C11 C 0.506007100000 1.021932570000 0.693341220000 1.000000000000 C12 C 0.626515780000 0.752829760000 0.615182800000 1.000000000000 C13 C 0.797018190000 0.732588390000 0.569963960000 1.000000000000 C14 C 0.652989210000 0.538286870000 0.570327110000 1.000000000000 C15 C 0.804071100000 0.958568960000 0.608671110000 1.000000000000 C16 C 0.476362300000 0.547919570000 0.614985940000 1.000000000000 C17 C 0.632234610000 0.869847660000 0.634853550000 1.000000000000 C18 C 0.475731690000 0.903740580000 0.679480860000 1.000000000000 N1 N 0.316992740000 0.455284960000 0.637158670000 1.000000000000 N2 N 0.304424280000 0.825856530000 0.707711920000 1.000000000000 N3 N 0.829623860000 1.072142920000 0.622794990000 1.000000000000 N4 N 0.808245260000 0.629340890000 0.548785550000 1.000000000000 H1 H 0.064003550000 0.998798490000 0.798094600000 1.000000000000 H2 H 0.499210200000 0.249707710000 0.556248370000 1.000000000000 H3 H 0.378124960000 1.146741390000 0.747398360000 1.000000000000 H4 H 0.793849920000 0.418783030000 0.514798490000 1.000000000000 H5 H 1.090014580000 0.807224320000 0.511713040000 1.000000000000 H6 H 1.095059380000 1.007550650000 0.546202330000 1.000000000000 H7 H 0.203405480000 0.282301180000 0.633905270000 1.000000000000 H8 H 0.032571620000 0.795014520000 0.769189410000 1.000000000000 H9 H 0.334318830000 0.664440860000 0.670437260000 1.000000000000 H10 H 0.710986770000 1.191720390000 0.673485230000 1.000000000000 #END data_mol6_opt_14-QR-14-6887-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9196 _cell_length_b 16.3373 _cell_length_c 22.9028 _cell_angle_alpha 90.0 _cell_angle_beta 62.79679999999999 _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 0.081641030000 0.080358670000 0.623082550000 1.000000000000 C2 C 0.364171170000 -0.399107990000 0.387729800000 1.000000000000 C3 C 0.111310100000 0.047174890000 0.675668180000 1.000000000000 C4 C 0.385365630000 -0.421048210000 0.443550170000 1.000000000000 C5 C 0.363480160000 -0.344031160000 0.645089380000 1.000000000000 C6 C 0.333972170000 -0.288237560000 0.690753340000 1.000000000000 C7 C 0.309574130000 -0.315128960000 0.377315980000 1.000000000000 C8 C 0.109535630000 0.026915000000 0.572787730000 1.000000000000 C9 C 0.263848320000 -0.214931110000 0.519150960000 1.000000000000 C10 C 0.200812740000 -0.075890770000 0.730357030000 1.000000000000 C11 C 0.167987170000 -0.037830000000 0.677279820000 1.000000000000 C12 C 0.283159560000 -0.233884200000 0.576978290000 1.000000000000 C13 C 0.339507350000 -0.319392580000 0.586960250000 1.000000000000 C14 C 0.351955430000 -0.359002950000 0.489508580000 1.000000000000 C15 C 0.277493640000 -0.202953140000 0.682883410000 1.000000000000 C16 C 0.297577960000 -0.276633120000 0.474378200000 1.000000000000 C17 C 0.251005820000 -0.174315910000 0.626887670000 1.000000000000 C18 C 0.193039400000 -0.087205910000 0.624213920000 1.000000000000 N1 N 0.277235570000 -0.255902090000 0.418059430000 1.000000000000 N2 N 0.162444270000 -0.052741400000 0.572864270000 1.000000000000 N3 N 0.252661100000 -0.154033620000 0.733485540000 1.000000000000 N4 N 0.371971760000 -0.378888080000 0.544705860000 1.000000000000 H1 H 0.038102650000 0.145290770000 0.619677260000 1.000000000000 H2 H 0.388027480000 -0.444142110000 0.351304320000 1.000000000000 H3 H 0.091988700000 0.085016200000 0.716011570000 1.000000000000 H4 H 0.426586190000 -0.483716250000 0.454498040000 1.000000000000 H5 H 0.405897250000 -0.408619820000 0.650175960000 1.000000000000 H6 H 0.351154140000 -0.305031160000 0.735065990000 1.000000000000 H7 H 0.292688210000 -0.297596140000 0.332887980000 1.000000000000 H8 H 0.087165380000 0.051127930000 0.530442550000 1.000000000000 H9 H 0.222606890000 -0.152749050000 0.508022160000 1.000000000000 H10 H 0.181764660000 -0.038250630000 0.770999310000 1.000000000000 #END data_mol6_opt_14-QR-14-7527-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8653 _cell_length_b 11.3136 _cell_length_c 42.7731 _cell_angle_alpha 90.0 _cell_angle_beta 136.131 _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 0.306397470000 0.231269830000 0.767141310000 1.000000000000 C2 C -1.085177820000 -0.390619330000 0.564885690000 1.000000000000 C3 C 0.251696790000 0.317764680000 0.741313450000 1.000000000000 C4 C -1.106847070000 -0.294149250000 0.544304180000 1.000000000000 C5 C -0.783753020000 0.113575980000 0.548710050000 1.000000000000 C6 C -0.611583740000 0.220458200000 0.569056240000 1.000000000000 C7 C -0.875542430000 -0.378300190000 0.608998510000 1.000000000000 C8 C 0.136824310000 0.116684560000 0.748734360000 1.000000000000 C9 C -0.528418050000 -0.074144420000 0.635373010000 1.000000000000 C10 C -0.036041940000 0.374629640000 0.669625080000 1.000000000000 C11 C 0.030904340000 0.289062570000 0.697995500000 1.000000000000 C12 C -0.540853110000 0.027175270000 0.615973550000 1.000000000000 C13 C -0.755677820000 0.013637600000 0.571101920000 1.000000000000 C14 C -0.918431580000 -0.184337150000 0.567750170000 1.000000000000 C15 C -0.395374410000 0.237762950000 0.613494990000 1.000000000000 C16 C -0.715660320000 -0.181521580000 0.611869770000 1.000000000000 C17 C -0.355374690000 0.143293950000 0.637557820000 1.000000000000 C18 C -0.130042640000 0.170838840000 0.682104680000 1.000000000000 N1 N -0.697590610000 -0.279355210000 0.631915660000 1.000000000000 N2 N -0.070951770000 0.087093660000 0.708387620000 1.000000000000 N3 N -0.237433820000 0.351239970000 0.629557460000 1.000000000000 N4 N -0.935442390000 -0.088214490000 0.548295850000 1.000000000000 H1 H 0.473651620000 0.249120490000 0.800598270000 1.000000000000 H2 H -1.223854870000 -0.476081690000 0.548390690000 1.000000000000 H3 H 0.374935000000 0.407742290000 0.753553440000 1.000000000000 H4 H -1.261378890000 -0.297365170000 0.510839170000 1.000000000000 H5 H -0.947755590000 0.098780660000 0.515221890000 1.000000000000 H6 H -0.628064930000 0.297431990000 0.552976860000 1.000000000000 H7 H -0.858146960000 -0.455049280000 0.625413010000 1.000000000000 H8 H 0.174497720000 0.046067290000 0.768272920000 1.000000000000 H9 H -0.374890920000 -0.071515560000 0.668646280000 1.000000000000 H10 H 0.086739370000 0.465114030000 0.681704840000 1.000000000000 #END data_mol6_opt_14-QR-14-2729-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.0895 _cell_length_b 31.97 _cell_length_c 11.0106 _cell_angle_alpha 90.0 _cell_angle_beta 110.9711 _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 0.112745280000 0.877557630000 0.329076380000 1.000000000000 C2 C 0.778254060000 0.760946750000 1.154403090000 1.000000000000 C3 C -0.043070900000 0.913136210000 0.352685020000 1.000000000000 C4 C 0.612696170000 0.797655690000 1.159630270000 1.000000000000 C5 C 0.025575820000 0.920097030000 0.947339250000 1.000000000000 C6 C -0.105061980000 0.945320380000 0.842469160000 1.000000000000 C7 C 0.814395590000 0.748902410000 1.035197610000 1.000000000000 C8 C 0.257416510000 0.849304150000 0.432772870000 1.000000000000 C9 C 0.403591060000 0.831959460000 0.817614820000 1.000000000000 C10 C -0.209567780000 0.956156950000 0.508528070000 1.000000000000 C11 C -0.051985840000 0.919950380000 0.477941400000 1.000000000000 C12 C 0.232191070000 0.869716620000 0.817418490000 1.000000000000 C13 C 0.197678320000 0.881674080000 0.939175010000 1.000000000000 C14 C 0.481616360000 0.822660850000 1.045366190000 1.000000000000 C15 C -0.077074420000 0.934655710000 0.719962970000 1.000000000000 C16 C 0.531417410000 0.807720900000 0.930827330000 1.000000000000 C17 C 0.088876950000 0.897294380000 0.704815810000 1.000000000000 C18 C 0.101153890000 0.889690980000 0.576979120000 1.000000000000 N1 N 0.698443730000 0.770791160000 0.927646780000 1.000000000000 N2 N 0.253269310000 0.854781810000 0.550846500000 1.000000000000 N3 N -0.222862300000 0.963413600000 0.622826320000 1.000000000000 N4 N 0.318138650000 0.858863590000 1.047874870000 1.000000000000 H1 H 0.125968730000 0.870982310000 0.234462390000 1.000000000000 H2 H 0.882417960000 0.740859090000 1.238836870000 1.000000000000 H3 H -0.159521180000 0.936112620000 0.276935100000 1.000000000000 H4 H 0.576421410000 0.808658060000 1.247040900000 1.000000000000 H5 H 0.006815470000 0.927596570000 1.040521340000 1.000000000000 H6 H -0.236035210000 0.974498760000 0.845764970000 1.000000000000 H7 H 0.946184540000 0.719683670000 1.030935610000 1.000000000000 H8 H 0.382686220000 0.820810090000 0.417468210000 1.000000000000 H9 H 0.440198210000 0.820842760000 0.730983760000 1.000000000000 H10 H -0.326851440000 0.979346410000 0.432939820000 1.000000000000 #END data_mol6_opt_14-QR-14-3514-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.6734 _cell_length_b 15.1965 _cell_length_c 23.1145 _cell_angle_alpha 90.0 _cell_angle_beta 86.7851 _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 0.494563570000 0.572371270000 0.870550720000 1.000000000000 C2 C -0.224092260000 0.109728980000 1.113154510000 1.000000000000 C3 C 0.439167480000 0.532176930000 0.818562350000 1.000000000000 C4 C -0.261047240000 0.080597700000 1.057868450000 1.000000000000 C5 C -0.158551660000 0.135457230000 0.855431310000 1.000000000000 C6 C -0.077059660000 0.187149490000 0.808899010000 1.000000000000 C7 C -0.096264680000 0.196983300000 1.122046670000 1.000000000000 C8 C 0.416494430000 0.523656450000 0.921625110000 1.000000000000 C9 C 0.046575870000 0.282657090000 0.978845900000 1.000000000000 C10 C 0.245178060000 0.399771300000 0.765888110000 1.000000000000 C11 C 0.307990580000 0.445019320000 0.818280050000 1.000000000000 C12 C 0.014241120000 0.256336330000 0.921523210000 1.000000000000 C13 C -0.116647830000 0.167598730000 0.913027970000 1.000000000000 C14 C -0.170131920000 0.138658670000 1.010929550000 1.000000000000 C15 C 0.053856180000 0.275385050000 0.815331610000 1.000000000000 C16 C -0.044253080000 0.224820620000 1.024568250000 1.000000000000 C17 C 0.101909560000 0.311357720000 0.870748020000 1.000000000000 C18 C 0.236174330000 0.400805040000 0.872038820000 1.000000000000 N1 N -0.009234550000 0.252778590000 1.080361970000 1.000000000000 N2 N 0.293681320000 0.442153280000 0.922791710000 1.000000000000 N3 N 0.124913520000 0.319435340000 0.764020010000 1.000000000000 N4 N -0.204124740000 0.111714350000 0.956213390000 1.000000000000 H1 H 0.594874450000 0.639208610000 0.872932150000 1.000000000000 H2 H -0.289881620000 0.067953000000 1.150283270000 1.000000000000 H3 H 0.494301860000 0.566098300000 0.777692860000 1.000000000000 H4 H -0.356708490000 0.015108910000 1.048059630000 1.000000000000 H5 H -0.257416050000 0.068728680000 0.851448640000 1.000000000000 H6 H -0.106148320000 0.164690780000 0.764944620000 1.000000000000 H7 H -0.066770830000 0.220242300000 1.166046130000 1.000000000000 H8 H 0.457369150000 0.553451390000 0.963539060000 1.000000000000 H9 H 0.141796120000 0.347658220000 0.988866090000 1.000000000000 H10 H 0.299889070000 0.433455000000 0.724716310000 1.000000000000 #END data_mol6_opt_14-QR-14-1830-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.1044 _cell_length_b 31.2431 _cell_length_c 16.03 _cell_angle_alpha 90.0 _cell_angle_beta 11.630000000000003 _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 0.186572300000 0.618910980000 0.892509420000 1.000000000000 C2 C 2.516677110000 0.739692560000 -0.609204770000 1.000000000000 C3 C 0.071407730000 0.583117780000 1.030686180000 1.000000000000 C4 C 2.357835350000 0.702528200000 -0.445502660000 1.000000000000 C5 C 1.327044750000 0.578162530000 0.370682400000 1.000000000000 C6 C 0.981732220000 0.552392520000 0.610429540000 1.000000000000 C7 C 2.312868340000 0.751644480000 -0.524980460000 1.000000000000 C8 C 0.542943940000 0.647798440000 0.640469820000 1.000000000000 C9 C 1.454411520000 0.667008170000 0.114218380000 1.000000000000 C10 C 0.207434960000 0.540335070000 1.049922600000 1.000000000000 C11 C 0.310312200000 0.576749820000 0.917032230000 1.000000000000 C12 C 1.279123120000 0.628744300000 0.288954890000 1.000000000000 C13 C 1.488132070000 0.616974910000 0.201941850000 1.000000000000 C14 C 1.993051540000 0.676962230000 -0.195719920000 1.000000000000 C15 C 0.765592490000 0.562792690000 0.703905900000 1.000000000000 C16 C 1.813003200000 0.691836410000 -0.130505490000 1.000000000000 C17 C 0.906780670000 0.600488020000 0.548087370000 1.000000000000 C18 C 0.665748810000 0.607669530000 0.661252610000 1.000000000000 N1 N 1.977190440000 0.729244640000 -0.297522630000 1.000000000000 N2 N 0.772561040000 0.642750260000 0.528936160000 1.000000000000 N3 N 0.421031310000 0.533424320000 0.950689610000 1.000000000000 N4 N 1.830448720000 0.640326860000 -0.031018670000 1.000000000000 H1 H 0.012720000000 0.625169190000 0.971764230000 1.000000000000 H2 H 2.793691790000 0.760215690000 -0.801225030000 1.000000000000 H3 H -0.199600680000 0.559629920000 1.225487250000 1.000000000000 H4 H 2.497160590000 0.691572830000 -0.497173880000 1.000000000000 H5 H 1.494510500000 0.570845680000 0.296569280000 1.000000000000 H6 H 0.852922250000 0.522930570000 0.742104140000 1.000000000000 H7 H 2.439053630000 0.781228440000 -0.655141200000 1.000000000000 H8 H 0.643094630000 0.676463590000 0.525521380000 1.000000000000 H9 H 1.317591510000 0.678048380000 0.164223640000 1.000000000000 H10 H -0.064306040000 0.516643180000 1.245597040000 1.000000000000 #END data_mol6_opt_33-QR-33-2382-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.1945 _cell_length_b 9.5345 _cell_length_c 5.6858 _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 0.608314610000 0.805529010000 0.023616340000 1.000000000000 C2 C 0.743170180000 1.367152130000 1.227588490000 1.000000000000 C3 C 0.573714300000 0.901994340000 -0.078817260000 1.000000000000 C4 C 0.706783090000 1.448203500000 1.103892250000 1.000000000000 C5 C 0.580648530000 1.494789890000 0.469185090000 1.000000000000 C6 C 0.553334290000 1.444870890000 0.279422980000 1.000000000000 C7 C 0.752620850000 1.226147940000 1.154656490000 1.000000000000 C8 C 0.638691080000 0.847995140000 0.222746440000 1.000000000000 C9 C 0.665322760000 1.186196150000 0.653319150000 1.000000000000 C10 C 0.534913900000 1.142414290000 -0.080262610000 1.000000000000 C11 C 0.569990730000 1.037854390000 0.017631580000 1.000000000000 C12 C 0.627739710000 1.264156060000 0.520772090000 1.000000000000 C13 C 0.618559020000 1.407395220000 0.596255000000 1.000000000000 C14 C 0.679490340000 1.388683320000 0.905813190000 1.000000000000 C15 C 0.561128930000 1.303622320000 0.198824690000 1.000000000000 C16 C 0.691890190000 1.246246920000 0.847593830000 1.000000000000 C17 C 0.597796030000 1.211645970000 0.315491960000 1.000000000000 C18 C 0.602278080000 1.071624880000 0.219270130000 1.000000000000 N1 N 0.728563450000 1.166719180000 0.974002600000 1.000000000000 N2 N 0.636116770000 0.974109770000 0.316989150000 1.000000000000 N3 N 0.530413690000 1.268575100000 0.004223340000 1.000000000000 N4 N 0.643580850000 1.466022880000 0.781212000000 1.000000000000 H1 H 0.612549810000 0.699948780000 -0.044233140000 1.000000000000 H2 H 0.764939840000 1.407800730000 1.379602920000 1.000000000000 H3 H 0.549173440000 0.875824120000 -0.232433050000 1.000000000000 H4 H 0.697704940000 1.556084790000 1.149742400000 1.000000000000 H5 H 0.575290380000 1.600981330000 0.532702640000 1.000000000000 H6 H 0.524509910000 1.508396250000 0.180075820000 1.000000000000 H7 H 0.781585530000 1.161533520000 1.253008210000 1.000000000000 H8 H 0.666466040000 0.774253200000 0.308284310000 1.000000000000 H9 H 0.674483850000 1.078862720000 0.608702860000 1.000000000000 H10 H 0.510181170000 1.116833470000 -0.234497250000 1.000000000000 #END data_mol6_opt_61-QR-61-1836-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.8971 _cell_length_b 10.9866 _cell_length_c 7.5597 _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 0.387425300000 0.486741610000 0.696778270000 1.000000000000 C2 C 0.262307630000 -0.251845590000 0.419046920000 1.000000000000 C3 C 0.423194130000 0.441998340000 0.774206420000 1.000000000000 C4 C 0.299383140000 -0.279428300000 0.500217030000 1.000000000000 C5 C 0.425043820000 -0.145616370000 0.774751800000 1.000000000000 C6 C 0.451462570000 -0.058002000000 0.832521310000 1.000000000000 C7 C 0.251164880000 -0.127345100000 0.394522330000 1.000000000000 C8 C 0.357951580000 0.402190480000 0.632074630000 1.000000000000 C9 C 0.337048100000 0.035587870000 0.582661280000 1.000000000000 C10 C 0.465333090000 0.263072940000 0.864410850000 1.000000000000 C11 C 0.428989920000 0.315056980000 0.785717980000 1.000000000000 C12 C 0.375231290000 0.012663630000 0.666378530000 1.000000000000 C13 C 0.386262230000 -0.114190780000 0.690234230000 1.000000000000 C14 C 0.325662920000 -0.182446900000 0.557660450000 1.000000000000 C15 C 0.441746650000 0.068733310000 0.811823040000 1.000000000000 C16 C 0.311551870000 -0.060783460000 0.526737160000 1.000000000000 C17 C 0.404099870000 0.106340660000 0.729913850000 1.000000000000 C18 C 0.397528060000 0.236321990000 0.716606890000 1.000000000000 N1 N 0.274234960000 -0.035058920000 0.444964080000 1.000000000000 N2 N 0.362458690000 0.283103290000 0.640847630000 1.000000000000 N3 N 0.471673050000 0.146548380000 0.877446490000 1.000000000000 N4 N 0.362249750000 -0.207024250000 0.637652770000 1.000000000000 H1 H 0.381603180000 0.583503640000 0.684912600000 1.000000000000 H2 H 0.241260030000 -0.322523170000 0.373031890000 1.000000000000 H3 H 0.447088530000 0.502312610000 0.826736430000 1.000000000000 H4 H 0.309748620000 -0.372041250000 0.522972550000 1.000000000000 H5 H 0.431815370000 -0.241670170000 0.789266770000 1.000000000000 H6 H 0.480938200000 -0.078992630000 0.896668530000 1.000000000000 H7 H 0.221655200000 -0.105287550000 0.329902050000 1.000000000000 H8 H 0.329273990000 0.434474750000 0.570039210000 1.000000000000 H9 H 0.326560870000 0.127468360000 0.559795750000 1.000000000000 H10 H 0.489441290000 0.323110790000 0.917354650000 1.000000000000 #END data_mol6_opt_14-QR-14-615-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.1119 _cell_length_b 3.8906 _cell_length_c 23.5634 _cell_angle_alpha 90.0 _cell_angle_beta 37.4864 _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 0.520655620000 0.801914170000 0.852320080000 1.000000000000 C2 C 0.150776170000 0.440250220000 1.460985860000 1.000000000000 C3 C 0.460625040000 0.656533370000 0.859842890000 1.000000000000 C4 C 0.100827760000 0.306444810000 1.455302710000 1.000000000000 C5 C 0.078485200000 0.078106300000 1.275242230000 1.000000000000 C6 C 0.112269150000 0.088660640000 1.195268150000 1.000000000000 C7 C 0.240939380000 0.595289300000 1.380450850000 1.000000000000 C8 C 0.491466900000 0.803607910000 0.932250030000 1.000000000000 C9 C 0.271969230000 0.508798770000 1.206689260000 1.000000000000 C10 C 0.308134170000 0.362632980000 0.958249180000 1.000000000000 C11 C 0.373344720000 0.516818260000 0.945992400000 1.000000000000 C12 C 0.224090550000 0.376181800000 1.196931680000 1.000000000000 C13 C 0.132446820000 0.219907730000 1.279290540000 1.000000000000 C14 C 0.140788090000 0.326674590000 1.368796230000 1.000000000000 C15 C 0.202733000000 0.240534010000 1.112046020000 1.000000000000 C16 C 0.231699650000 0.487271170000 1.292268740000 1.000000000000 C17 C 0.259726420000 0.384944600000 1.110922730000 1.000000000000 C18 C 0.349632670000 0.530062560000 1.023167340000 1.000000000000 N1 N 0.280645590000 0.620072670000 1.299445760000 1.000000000000 N2 N 0.410393520000 0.675193760000 1.013699750000 1.000000000000 N3 N 0.227163420000 0.231024950000 1.036590530000 1.000000000000 N4 N 0.093192870000 0.197432370000 1.361338530000 1.000000000000 H1 H 0.588399650000 0.912480700000 0.787609940000 1.000000000000 H2 H 0.123295440000 0.430960890000 1.525318810000 1.000000000000 H3 H 0.478973680000 0.646908860000 0.800856430000 1.000000000000 H4 H 0.031954710000 0.185205370000 1.513805340000 1.000000000000 H5 H 0.010450770000 -0.035520790000 1.338695850000 1.000000000000 H6 H 0.073116490000 -0.016098900000 1.190159670000 1.000000000000 H7 H 0.280760190000 0.701917300000 1.384903700000 1.000000000000 H8 H 0.537280590000 0.916551570000 0.928750890000 1.000000000000 H9 H 0.340494140000 0.629383830000 1.148757900000 1.000000000000 H10 H 0.326111850000 0.352219020000 0.899323440000 1.000000000000 #END data_mol6_opt_19-QR-19-705-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.392 _cell_length_b 21.2967 _cell_length_c 3.697 _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 0.831445380000 0.874527510000 0.897017590000 1.000000000000 C2 C 0.350839200000 1.104526940000 0.801407820000 1.000000000000 C3 C 0.799501350000 0.819435610000 1.028197090000 1.000000000000 C4 C 0.330211760000 1.046598210000 0.931292620000 1.000000000000 C5 C 0.410579240000 0.840914710000 1.274608180000 1.000000000000 C6 C 0.466814630000 0.795215760000 1.321833060000 1.000000000000 C7 C 0.433882220000 1.117150440000 0.713158330000 1.000000000000 C8 C 0.777417830000 0.924980250000 0.838264700000 1.000000000000 C9 C 0.536109310000 0.973599790000 0.918704520000 1.000000000000 C10 C 0.678341930000 0.759792730000 1.233876030000 1.000000000000 C11 C 0.715110900000 0.815501360000 1.097799680000 1.000000000000 C12 C 0.518498480000 0.913707660000 1.050404940000 1.000000000000 C13 C 0.433880860000 0.901382140000 1.138439350000 1.000000000000 C14 C 0.392649300000 1.000735480000 0.974084560000 1.000000000000 C15 C 0.551285340000 0.805436290000 1.238601570000 1.000000000000 C16 C 0.474013160000 1.018199590000 0.877761890000 1.000000000000 C17 C 0.578609320000 0.863834160000 1.103696900000 1.000000000000 C18 C 0.665054350000 0.868884520000 1.030145070000 1.000000000000 N1 N 0.493422900000 1.076593520000 0.747740590000 1.000000000000 N2 N 0.698309290000 0.922770630000 0.900613890000 1.000000000000 N3 N 0.600824900000 0.754544000000 1.301493170000 1.000000000000 N4 N 0.374034380000 0.943467130000 1.100928270000 1.000000000000 H1 H 0.895862050000 0.879764460000 0.839449970000 1.000000000000 H2 H 0.305458250000 1.140970520000 0.764172070000 1.000000000000 H3 H 0.837862430000 0.778868990000 1.079445330000 1.000000000000 H4 H 0.268302330000 1.033901320000 1.003494970000 1.000000000000 H5 H 0.346603640000 0.834105350000 1.336049760000 1.000000000000 H6 H 0.451013030000 0.749143440000 1.423928150000 1.000000000000 H7 H 0.450367950000 1.163254410000 0.609706510000 1.000000000000 H8 H 0.800658270000 0.969295830000 0.734688560000 1.000000000000 H9 H 0.597551480000 0.986512450000 0.846736050000 1.000000000000 H10 H 0.716503250000 0.718899820000 1.285813920000 1.000000000000 #END data_mol6_opt_14-QR-14-173-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9738 _cell_length_b 25.6334 _cell_length_c 19.5972 _cell_angle_alpha 90.0 _cell_angle_beta 139.6659 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.869034940000 0.836070920000 0.104610840000 1.000000000000 C2 C 2.084021680000 0.498289090000 0.353811490000 1.000000000000 C3 C 0.353663710000 0.824408880000 0.014801020000 1.000000000000 C4 C 1.561489800000 0.494150730000 0.261697270000 1.000000000000 C5 C -0.058239770000 0.576257440000 -0.032841590000 1.000000000000 C6 C -0.359354780000 0.618676670000 -0.090244260000 1.000000000000 C7 C 2.318272850000 0.548682760000 0.390444260000 1.000000000000 C8 C 1.213946030000 0.794326840000 0.169787870000 1.000000000000 C9 C 1.258236840000 0.635030290000 0.194349010000 1.000000000000 C10 C -0.336331390000 0.757288660000 -0.100140620000 1.000000000000 C11 C 0.191660940000 0.771896500000 -0.008379350000 1.000000000000 C12 C 0.723623410000 0.633087140000 0.099840320000 1.000000000000 C13 C 0.489703880000 0.581674950000 0.063512760000 1.000000000000 C14 C 1.268498290000 0.540503420000 0.205359020000 1.000000000000 C15 C -0.143643030000 0.670305630000 -0.057258460000 1.000000000000 C16 C 1.541149150000 0.589094590000 0.248930580000 1.000000000000 C17 C 0.392859060000 0.678568140000 0.036751080000 1.000000000000 C18 C 0.567517530000 0.732208610000 0.062096330000 1.000000000000 N1 N 2.065796740000 0.592398010000 0.341526300000 1.000000000000 N2 N 1.074607020000 0.744874710000 0.150294580000 1.000000000000 N3 N -0.499116930000 0.709292640000 -0.124013450000 1.000000000000 N4 N 0.754701080000 0.537536850000 0.114715250000 1.000000000000 H1 H 1.011635310000 0.875813760000 0.125697580000 1.000000000000 H2 H 2.323328110000 0.464123580000 0.399471990000 1.000000000000 H3 H 0.068517290000 0.854769500000 -0.038704970000 1.000000000000 H4 H 1.359023090000 0.457085680000 0.229422900000 1.000000000000 H5 H -0.213784080000 0.537007230000 -0.056466650000 1.000000000000 H6 H -0.773815990000 0.615783110000 -0.163211160000 1.000000000000 H7 H 2.734255210000 0.552020410000 0.463776220000 1.000000000000 H8 H 1.624725960000 0.802159140000 0.241497010000 1.000000000000 H9 H 1.461735920000 0.671760930000 0.226784080000 1.000000000000 H10 H -0.624521200000 0.787575760000 -0.154159410000 1.000000000000 #END data_mol6_opt_14-QR-14-754-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.7381 _cell_length_b 3.612 _cell_length_c 22.9495 _cell_angle_alpha 90.0 _cell_angle_beta 134.1243 _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 0.462667400000 0.717966420000 0.103064800000 1.000000000000 C2 C 0.890627020000 1.345804260000 0.648339520000 1.000000000000 C3 C 0.510184450000 0.743718210000 0.084195160000 1.000000000000 C4 C 0.927355830000 1.358778260000 0.618553130000 1.000000000000 C5 C 0.901103650000 1.216341230000 0.396388950000 1.000000000000 C6 C 0.856125150000 1.137970850000 0.317919080000 1.000000000000 C7 C 0.802510590000 1.246890730000 0.595286150000 1.000000000000 C8 C 0.504110460000 0.794189300000 0.183619460000 1.000000000000 C9 C 0.737123000000 1.092135800000 0.405183960000 1.000000000000 C10 C 0.649948080000 0.875213570000 0.129553560000 1.000000000000 C11 C 0.597342920000 0.843690650000 0.145249140000 1.000000000000 C12 C 0.771304830000 1.101240980000 0.371555060000 1.000000000000 C13 C 0.860953460000 1.201354970000 0.426089590000 1.000000000000 C14 C 0.876096170000 1.272765030000 0.535254660000 1.000000000000 C15 C 0.767191980000 1.038107530000 0.261810090000 1.000000000000 C16 C 0.788379710000 1.177104190000 0.487257910000 1.000000000000 C17 C 0.723497710000 1.018006300000 0.286822140000 1.000000000000 C18 C 0.633942950000 0.915583670000 0.225097630000 1.000000000000 N1 N 0.752768080000 1.165576410000 0.518341880000 1.000000000000 N2 N 0.585413200000 0.888232530000 0.242010320000 1.000000000000 N3 N 0.730446640000 0.967136810000 0.184322850000 1.000000000000 N4 N 0.910595210000 1.283222900000 0.504473680000 1.000000000000 H1 H 0.395533090000 0.642093210000 0.058215290000 1.000000000000 H2 H 0.927041470000 1.408972390000 0.711321390000 1.000000000000 H3 H 0.482042050000 0.688769830000 0.023267390000 1.000000000000 H4 H 0.993938110000 1.431763870000 0.655532510000 1.000000000000 H5 H 0.968204720000 1.292399690000 0.439598970000 1.000000000000 H6 H 0.884726790000 1.146842300000 0.293819590000 1.000000000000 H7 H 0.773209060000 1.236454850000 0.618941920000 1.000000000000 H8 H 0.468391500000 0.776544720000 0.200654670000 1.000000000000 H9 H 0.670956330000 1.020055000000 0.368708370000 1.000000000000 H10 H 0.622098690000 0.820339980000 0.068528230000 1.000000000000 #END data_mol6_opt_33-QR-33-601-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.8042 _cell_length_b 17.4377 _cell_length_c 3.602 _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 0.617368200000 0.588370080000 0.135166110000 1.000000000000 C2 C 0.434849930000 0.105152410000 0.377706770000 1.000000000000 C3 C 0.679128290000 0.565700880000 0.057228640000 1.000000000000 C4 C 0.498340280000 0.093480640000 0.298796010000 1.000000000000 C5 C 0.704480140000 0.196722010000 0.035221520000 1.000000000000 C6 C 0.745497530000 0.255800670000 -0.018849740000 1.000000000000 C7 C 0.411180090000 0.181672890000 0.403673050000 1.000000000000 C8 C 0.571031430000 0.530745330000 0.195358930000 1.000000000000 C9 C 0.549380700000 0.297152780000 0.225864650000 1.000000000000 C10 C 0.756603650000 0.459676120000 -0.038897110000 1.000000000000 C11 C 0.693591070000 0.486806910000 0.040395220000 1.000000000000 C12 C 0.614581110000 0.288579200000 0.144909570000 1.000000000000 C13 C 0.638056940000 0.210554960000 0.118444390000 1.000000000000 C14 C 0.538751260000 0.158422980000 0.245181400000 1.000000000000 C15 C 0.724304310000 0.333955860000 0.005284810000 1.000000000000 C16 C 0.510219330000 0.232709760000 0.277519960000 1.000000000000 C17 C 0.659577520000 0.351848250000 0.086441310000 1.000000000000 C18 C 0.643666900000 0.432532000000 0.104822780000 1.000000000000 N1 N 0.446378290000 0.243175840000 0.356781060000 1.000000000000 N2 N 0.583036090000 0.456590970000 0.181547890000 1.000000000000 N3 N 0.771650820000 0.387416150000 -0.056122140000 1.000000000000 N4 N 0.601276180000 0.148562920000 0.167192230000 1.000000000000 H1 H 0.603976270000 0.648292990000 0.150937420000 1.000000000000 H2 H 0.402208260000 0.057534770000 0.420781660000 1.000000000000 H3 H 0.717033760000 0.607246900000 0.008376650000 1.000000000000 H4 H 0.519435400000 0.036875190000 0.275037820000 1.000000000000 H5 H 0.719574490000 0.137399390000 0.018381580000 1.000000000000 H6 H 0.795847670000 0.247103800000 -0.082186230000 1.000000000000 H7 H 0.360638580000 0.191027640000 0.466460160000 1.000000000000 H8 H 0.521665980000 0.546666410000 0.257837810000 1.000000000000 H9 H 0.528145590000 0.353282300000 0.250117460000 1.000000000000 H10 H 0.794867280000 0.501080120000 -0.088294340000 1.000000000000 #END data_mol6_opt_14-QR-14-3083-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.2685 _cell_length_b 3.6182 _cell_length_c 52.2946 _cell_angle_alpha 90.0 _cell_angle_beta 143.0033 _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 0.179485760000 0.533983130000 0.230532270000 1.000000000000 C2 C 0.355277570000 0.464476020000 0.436772640000 1.000000000000 C3 C 0.367723660000 0.635168460000 0.256231280000 1.000000000000 C4 C 0.532978600000 0.564940860000 0.457185990000 1.000000000000 C5 C 0.923105370000 0.828511680000 0.451192850000 1.000000000000 C6 C 0.949632640000 0.864200740000 0.430257170000 1.000000000000 C7 C 0.193423090000 0.395281160000 0.392198750000 1.000000000000 C8 C 0.137545500000 0.489254940000 0.249526470000 1.000000000000 C9 C 0.393431880000 0.552618580000 0.364455020000 1.000000000000 C10 C 0.707111940000 0.794397300000 0.328264000000 1.000000000000 C11 C 0.509762930000 0.689369650000 0.299995080000 1.000000000000 C12 C 0.571343030000 0.654504370000 0.383663750000 1.000000000000 C13 C 0.734878230000 0.723350430000 0.428985680000 1.000000000000 C14 C 0.550193330000 0.597121140000 0.433109760000 1.000000000000 C15 C 0.791636070000 0.799195110000 0.385372770000 1.000000000000 C16 C 0.378832970000 0.521766940000 0.388569620000 1.000000000000 C17 C 0.602309130000 0.695017540000 0.361465350000 1.000000000000 C18 C 0.454239600000 0.637697500000 0.316460480000 1.000000000000 N1 N 0.201866210000 0.421176560000 0.368698020000 1.000000000000 N2 N 0.266985670000 0.537833000000 0.290299210000 1.000000000000 N3 N 0.841707260000 0.847138930000 0.368745130000 1.000000000000 N4 N 0.723072680000 0.695162780000 0.452381100000 1.000000000000 H1 H 0.065457280000 0.489177500000 0.196745520000 1.000000000000 H2 H 0.334962080000 0.436353990000 0.453741590000 1.000000000000 H3 H 0.409415170000 0.674324740000 0.243554820000 1.000000000000 H4 H 0.661885460000 0.621456220000 0.490976080000 1.000000000000 H5 H 1.040441660000 0.876573370000 0.485029770000 1.000000000000 H6 H 1.089980630000 0.942981470000 0.446178970000 1.000000000000 H7 H 0.051886170000 0.315254510000 0.375916920000 1.000000000000 H8 H -0.010019840000 0.409411970000 0.230109010000 1.000000000000 H9 H 0.264730550000 0.496364410000 0.330868840000 1.000000000000 H10 H 0.749930350000 0.834062210000 0.315744520000 1.000000000000 #END data_mol6_opt_14-QR-14-1314-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.796 _cell_length_b 10.9345 _cell_length_c 16.1895 _cell_angle_alpha 90.0 _cell_angle_beta 39.6146 _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 0.738628840000 0.495470140000 0.101779540000 1.000000000000 C2 C 0.929573620000 -0.242026190000 0.264473930000 1.000000000000 C3 C 0.677879040000 0.449277930000 0.062218940000 1.000000000000 C4 C 0.867576830000 -0.271038250000 0.222400410000 1.000000000000 C5 C 0.661350960000 -0.141027580000 0.075312220000 1.000000000000 C6 C 0.619151980000 -0.053942240000 0.043067400000 1.000000000000 C7 C 0.950312400000 -0.116565090000 0.274704610000 1.000000000000 C8 C 0.785784960000 0.411572940000 0.137652290000 1.000000000000 C9 C 0.811058790000 0.044088150000 0.172266360000 1.000000000000 C10 C 0.603242930000 0.268085250000 0.019071220000 1.000000000000 C11 C 0.665076830000 0.321571530000 0.059141810000 1.000000000000 C12 C 0.747395720000 0.019715080000 0.128729040000 1.000000000000 C13 C 0.726511250000 -0.108100680000 0.118985250000 1.000000000000 C14 C 0.825770380000 -0.174538040000 0.190129200000 1.000000000000 C15 C 0.638042020000 0.073703650000 0.051098520000 1.000000000000 C16 C 0.851444970000 -0.051823950000 0.203764840000 1.000000000000 C17 C 0.701521090000 0.112798780000 0.093242300000 1.000000000000 C18 C 0.715602300000 0.243587640000 0.097216820000 1.000000000000 N1 N 0.913756620000 -0.024668980000 0.246210230000 1.000000000000 N2 N 0.775323700000 0.291800620000 0.135828750000 1.000000000000 N3 N 0.589959910000 0.150819210000 0.014901840000 1.000000000000 N4 N 0.764567650000 -0.200512340000 0.148631450000 1.000000000000 H1 H 0.750704640000 0.592864930000 0.105753190000 1.000000000000 H2 H 0.963183060000 -0.312286410000 0.290175160000 1.000000000000 H3 H 0.639544560000 0.509023490000 0.033260380000 1.000000000000 H4 H 0.848683240000 -0.364438320000 0.212424900000 1.000000000000 H5 H 0.648099980000 -0.237752460000 0.069816940000 1.000000000000 H6 H 0.569621460000 -0.076059470000 0.009876610000 1.000000000000 H7 H 0.999650190000 -0.093369180000 0.308200430000 1.000000000000 H8 H 0.834451950000 0.445001970000 0.169416570000 1.000000000000 H9 H 0.830246210000 0.136754480000 0.182284350000 1.000000000000 H10 H 0.564512040000 0.327546410000 -0.010088100000 1.000000000000 #END data_mol6_opt_14-QR-14-7-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8479 _cell_length_b 24.8101 _cell_length_c 20.8817 _cell_angle_alpha 90.0 _cell_angle_beta 40.9303 _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 0.859590010000 0.830765690000 0.611928480000 1.000000000000 C2 C -0.311735820000 0.481791680000 0.850732790000 1.000000000000 C3 C 1.069283960000 0.822634530000 0.522810750000 1.000000000000 C4 C -0.082896080000 0.481264450000 0.759563000000 1.000000000000 C5 C 0.796958140000 0.575390080000 0.470070010000 1.000000000000 C6 C 1.009821090000 0.620272080000 0.414226690000 1.000000000000 C7 C -0.326722640000 0.530982150000 0.888037820000 1.000000000000 C8 C 0.627506550000 0.786268290000 0.675455850000 1.000000000000 C9 C 0.309451270000 0.625452890000 0.696024730000 1.000000000000 C10 C 1.254463430000 0.759838740000 0.407556670000 1.000000000000 C11 C 1.044379120000 0.770852820000 0.498667310000 1.000000000000 C12 C 0.548047760000 0.627219130000 0.602543700000 1.000000000000 C13 C 0.559943760000 0.577015270000 0.565487930000 1.000000000000 C14 C 0.133362510000 0.530057320000 0.704855870000 1.000000000000 C15 C 1.007272460000 0.670811040000 0.448002920000 1.000000000000 C16 C 0.098000280000 0.577158310000 0.748989860000 1.000000000000 C17 C 0.780907320000 0.675380430000 0.541172950000 1.000000000000 C18 C 0.801882850000 0.728215140000 0.567474520000 1.000000000000 N1 N -0.133501440000 0.576831590000 0.840612310000 1.000000000000 N2 N 0.598108970000 0.737411440000 0.655030420000 1.000000000000 N3 N 1.238954280000 0.712604440000 0.382850390000 1.000000000000 N4 N 0.360095790000 0.530654940000 0.615157670000 1.000000000000 H1 H 0.869370190000 0.869816440000 0.633703590000 1.000000000000 H2 H -0.481702080000 0.445664730000 0.895144440000 1.000000000000 H3 H 1.253819700000 0.855233560000 0.470579490000 1.000000000000 H4 H -0.058311850000 0.445296150000 0.726851640000 1.000000000000 H5 H 0.795399170000 0.536904830000 0.445836750000 1.000000000000 H6 H 1.191043720000 0.620260650000 0.341988630000 1.000000000000 H7 H -0.508858110000 0.531445910000 0.960617850000 1.000000000000 H8 H 0.457838510000 0.791272120000 0.746583570000 1.000000000000 H9 H 0.284198590000 0.661070810000 0.728898960000 1.000000000000 H10 H 1.440102260000 0.792386890000 0.354812870000 1.000000000000 #END data_mol6_opt_14-QR-14-4443-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.2579 _cell_length_b 3.6089 _cell_length_c 32.4838 _cell_angle_alpha 90.0 _cell_angle_beta 101.5803 _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 0.241688650000 0.696702310000 0.233247680000 1.000000000000 C2 C 0.901896630000 0.010102060000 0.439216110000 1.000000000000 C3 C 0.156243280000 0.709993440000 0.258020420000 1.000000000000 C4 C 0.805426270000 0.036035670000 0.458737670000 1.000000000000 C5 C 0.387661980000 0.290366080000 0.450630240000 1.000000000000 C6 C 0.275987910000 0.387052020000 0.429486290000 1.000000000000 C7 C 0.884401000000 0.087124160000 0.395373440000 1.000000000000 C8 C 0.361096350000 0.598865540000 0.252528500000 1.000000000000 C9 C 0.570042440000 0.312135550000 0.366465430000 1.000000000000 C10 C 0.106546590000 0.635461600000 0.328467010000 1.000000000000 C11 C 0.190760600000 0.626741040000 0.301165310000 1.000000000000 C12 C 0.468443850000 0.342631340000 0.384776680000 1.000000000000 C13 C 0.487381150000 0.264465180000 0.429363390000 1.000000000000 C14 C 0.690412750000 0.139404640000 0.434493540000 1.000000000000 C15 C 0.253170220000 0.466298360000 0.385306940000 1.000000000000 C16 C 0.682620180000 0.210510700000 0.390735250000 1.000000000000 C17 C 0.347071650000 0.446099140000 0.362339630000 1.000000000000 C18 C 0.313627010000 0.530762440000 0.317982810000 1.000000000000 N1 N 0.780565440000 0.183049140000 0.371753650000 1.000000000000 N2 N 0.396171060000 0.519593400000 0.292740170000 1.000000000000 N3 N 0.135176870000 0.559912270000 0.368356850000 1.000000000000 N4 N 0.594200330000 0.167099870000 0.452896110000 1.000000000000 H1 H 0.219456610000 0.758446940000 0.199962420000 1.000000000000 H2 H 0.991213340000 -0.067580300000 0.456347420000 1.000000000000 H3 H 0.062705200000 0.783192730000 0.245078330000 1.000000000000 H4 H 0.812432740000 -0.018624790000 0.491940270000 1.000000000000 H5 H 0.406622030000 0.229362180000 0.483944400000 1.000000000000 H6 H 0.199075020000 0.408994450000 0.444705560000 1.000000000000 H7 H 0.961149480000 0.066581730000 0.379801940000 1.000000000000 H8 H 0.431021750000 0.585526080000 0.233839090000 1.000000000000 H9 H 0.563617930000 0.365850290000 0.333465320000 1.000000000000 H10 H 0.012521560000 0.708815710000 0.315676680000 1.000000000000 #END data_mol6_opt_33-QR-33-683-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.6872 _cell_length_b 16.6729 _cell_length_c 3.5873 _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 0.376631860000 0.427519570000 0.116467990000 1.000000000000 C2 C 0.605662840000 0.895093670000 -0.122778960000 1.000000000000 C3 C 0.320868960000 0.461959090000 0.201820840000 1.000000000000 C4 C 0.547084550000 0.918440870000 -0.033981830000 1.000000000000 C5 C 0.340113030000 0.848254800000 0.247161350000 1.000000000000 C6 C 0.294376140000 0.794423290000 0.301496270000 1.000000000000 C7 C 0.618943590000 0.811734990000 -0.159261050000 1.000000000000 C8 C 0.427186770000 0.478908930000 0.054248850000 1.000000000000 C9 C 0.474778730000 0.716807630000 0.028062610000 1.000000000000 C10 C 0.259969320000 0.585449390000 0.310653380000 1.000000000000 C11 C 0.316386100000 0.546172230000 0.223351310000 1.000000000000 C12 C 0.414235470000 0.737250250000 0.119312620000 1.000000000000 C13 C 0.401258130000 0.822141120000 0.154859680000 1.000000000000 C14 C 0.501223500000 0.858436370000 0.019215940000 1.000000000000 C15 C 0.305220260000 0.709795050000 0.269597580000 1.000000000000 C16 C 0.519373870000 0.776522560000 -0.023757380000 1.000000000000 C17 C 0.364299790000 0.679779920000 0.179691010000 1.000000000000 C18 C 0.369925030000 0.593460690000 0.155902840000 1.000000000000 N1 N 0.578415880000 0.754362300000 -0.113117810000 1.000000000000 N2 N 0.424475730000 0.557780430000 0.072296620000 1.000000000000 N3 N 0.254194850000 0.662894900000 0.333279950000 1.000000000000 N4 N 0.443327860000 0.879740760000 0.106405390000 1.000000000000 H1 H 0.382307990000 0.363129540000 0.096744830000 1.000000000000 H2 H 0.642132920000 0.938556180000 -0.165975960000 1.000000000000 H3 H 0.280184780000 0.425704890000 0.253089670000 1.000000000000 H4 H 0.533869510000 0.980742330000 -0.002066640000 1.000000000000 H5 H 0.332835850000 0.912311310000 0.270209220000 1.000000000000 H6 H 0.247802920000 0.812369860000 0.371228710000 1.000000000000 H7 H 0.665565420000 0.793084210000 -0.229975220000 1.000000000000 H8 H 0.472024870000 0.453654390000 -0.013801520000 1.000000000000 H9 H 0.488203600000 0.654969610000 -0.003756680000 1.000000000000 H10 H 0.218956310000 0.549407100000 0.362332930000 1.000000000000 #END data_mol6_opt_14-QR-14-1219-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1282 _cell_length_b 3.6817 _cell_length_c 34.6061 _cell_angle_alpha 90.0 _cell_angle_beta 113.5019 _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 0.282947800000 0.384184770000 0.270319240000 1.000000000000 C2 C 0.517462160000 1.179689330000 0.055404510000 1.000000000000 C3 C 0.152190910000 0.324965440000 0.246602420000 1.000000000000 C4 C 0.386258420000 1.107088740000 0.037085380000 1.000000000000 C5 C -0.000779570000 0.708177210000 0.050609240000 1.000000000000 C6 C -0.067154890000 0.584611680000 0.073242250000 1.000000000000 C7 C 0.586295510000 1.123608130000 0.099570950000 1.000000000000 C8 C 0.360445550000 0.512840470000 0.249455700000 1.000000000000 C9 C 0.339589910000 0.803923100000 0.132600420000 1.000000000000 C10 C -0.033259310000 0.338100510000 0.176659290000 1.000000000000 C11 C 0.101253720000 0.393877590000 0.202926590000 1.000000000000 C12 C 0.205794970000 0.725667710000 0.115559440000 1.000000000000 C13 C 0.136935030000 0.782970690000 0.070632310000 1.000000000000 C14 C 0.322723860000 0.977568620000 0.062868720000 1.000000000000 C15 C -0.002858300000 0.524570790000 0.117808870000 1.000000000000 C16 C 0.400742160000 0.930821300000 0.106824450000 1.000000000000 C17 C 0.132557990000 0.592627020000 0.139610220000 1.000000000000 C18 C 0.186907130000 0.523445270000 0.184487620000 1.000000000000 N1 N 0.532319540000 1.005147170000 0.124584020000 1.000000000000 N2 N 0.315772070000 0.579787370000 0.208711660000 1.000000000000 N3 N -0.083541370000 0.399202410000 0.136318880000 1.000000000000 N4 N 0.193965610000 0.903998850000 0.045668620000 1.000000000000 H1 H 0.326488200000 0.335079840000 0.303957560000 1.000000000000 H2 H 0.570117350000 1.278732700000 0.037081710000 1.000000000000 H3 H 0.087250980000 0.226278730000 0.260778880000 1.000000000000 H4 H 0.328111670000 1.143656070000 0.003718520000 1.000000000000 H5 H -0.047582470000 0.755320590000 0.016979370000 1.000000000000 H6 H -0.171052170000 0.525697690000 0.058985650000 1.000000000000 H7 H 0.690757700000 1.181303310000 0.114186050000 1.000000000000 H8 H 0.464354220000 0.562781850000 0.267277240000 1.000000000000 H9 H 0.397888430000 0.768375880000 0.165755530000 1.000000000000 H10 H -0.098960790000 0.238993380000 0.190690410000 1.000000000000 #END data_mol6_opt_14-QR-14-654-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3357 _cell_length_b 3.6322 _cell_length_c 35.0962 _cell_angle_alpha 90.0 _cell_angle_beta 63.760799999999996 _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 0.220966910000 0.134781770000 0.768138480000 1.000000000000 C2 C 1.095417670000 0.094509750000 0.567292730000 1.000000000000 C3 C 0.166510180000 0.241823340000 0.741863300000 1.000000000000 C4 C 1.024473080000 0.199995270000 0.546213890000 1.000000000000 C5 C 0.610749380000 0.467973610000 0.549085240000 1.000000000000 C6 C 0.478389380000 0.501288170000 0.569138630000 1.000000000000 C7 C 1.028122520000 0.017358180000 0.611624310000 1.000000000000 C8 C 0.358613410000 0.091972270000 0.750077550000 1.000000000000 C9 C 0.690750770000 0.173737810000 0.636964470000 1.000000000000 C10 C 0.198805330000 0.414962450000 0.669628140000 1.000000000000 C11 C 0.249165340000 0.303622730000 0.698457610000 1.000000000000 C12 C 0.613483040000 0.280489150000 0.617049940000 1.000000000000 C13 C 0.682926540000 0.357415050000 0.571980100000 1.000000000000 C14 C 0.885317070000 0.229268320000 0.569375010000 1.000000000000 C15 C 0.405724710000 0.428331070000 0.613745040000 1.000000000000 C16 C 0.827532400000 0.145834710000 0.613745650000 1.000000000000 C17 C 0.470349230000 0.318519100000 0.638293490000 1.000000000000 C18 C 0.387317820000 0.253359790000 0.682944470000 1.000000000000 N1 N 0.900506470000 0.040304590000 0.634294580000 1.000000000000 N2 N 0.438460170000 0.147590820000 0.709660120000 1.000000000000 N3 N 0.272105720000 0.474773080000 0.629455360000 1.000000000000 N4 N 0.813311740000 0.332118610000 0.549436550000 1.000000000000 H1 H 0.161449210000 0.084052260000 0.801681380000 1.000000000000 H2 H 1.201534210000 0.068328010000 0.551030060000 1.000000000000 H3 H 0.061185230000 0.279880370000 0.753814710000 1.000000000000 H4 H 1.069386300000 0.262625170000 0.512560780000 1.000000000000 H5 H 0.667269790000 0.522005130000 0.515471750000 1.000000000000 H6 H 0.421340180000 0.584011090000 0.552682850000 1.000000000000 H7 H 1.084513340000 -0.066670210000 0.628435360000 1.000000000000 H8 H 0.405003600000 0.007632890000 0.769970750000 1.000000000000 H9 H 0.646670430000 0.111397160000 0.670419510000 1.000000000000 H10 H 0.093170420000 0.453563940000 0.681419000000 1.000000000000 #END data_mol6_opt_19-QR-19-2549-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.174 _cell_length_b 3.6317 _cell_length_c 21.1549 _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 0.419939910000 0.169409580000 0.867668430000 1.000000000000 C2 C 0.893686590000 -0.507581210000 0.691171240000 1.000000000000 C3 C 0.443328760000 0.187822220000 0.929665800000 1.000000000000 C4 C 0.906182980000 -0.476901310000 0.754739750000 1.000000000000 C5 C 0.807706070000 -0.213520970000 0.959477200000 1.000000000000 C6 C 0.750126760000 -0.116769680000 0.999757140000 1.000000000000 C7 C 0.817910800000 -0.435579910000 0.666620310000 1.000000000000 C8 C 0.476025570000 0.071086990000 0.822064470000 1.000000000000 C9 C 0.706246270000 -0.206582130000 0.803316690000 1.000000000000 C10 C 0.549224410000 0.123204290000 1.008388010000 1.000000000000 C11 C 0.521419360000 0.109077930000 0.945086660000 1.000000000000 C12 C 0.715704700000 -0.171365220000 0.868553150000 1.000000000000 C13 C 0.792998340000 -0.244458220000 0.892941100000 1.000000000000 C14 C 0.842817030000 -0.373771580000 0.794344970000 1.000000000000 C15 C 0.672714290000 -0.042449050000 0.977639520000 1.000000000000 C16 C 0.769157580000 -0.307908330000 0.764959990000 1.000000000000 C17 C 0.654020820000 -0.067754000000 0.912746260000 1.000000000000 C18 C 0.574152390000 0.012223830000 0.895860670000 1.000000000000 N1 N 0.757850830000 -0.340085630000 0.701057710000 1.000000000000 N2 N 0.549398880000 -0.004053480000 0.834970810000 1.000000000000 N3 N 0.620755380000 0.051904960000 1.024303840000 1.000000000000 N4 N 0.853522590000 -0.341476460000 0.856930800000 1.000000000000 H1 H 0.360590750000 0.227570070000 0.853551490000 1.000000000000 H2 H 0.940101490000 -0.585288400000 0.659123310000 1.000000000000 H3 H 0.402954440000 0.261671340000 0.967035870000 1.000000000000 H4 H 0.962296700000 -0.527609570000 0.776484270000 1.000000000000 H5 H 0.866438000000 -0.270851280000 0.975270300000 1.000000000000 H6 H 0.759520800000 -0.091090690000 1.050174400000 1.000000000000 H7 H 0.807901830000 -0.459903550000 0.616016260000 1.000000000000 H8 H 0.459493480000 0.053753120000 0.772534070000 1.000000000000 H9 H 0.650585110000 -0.156806570000 0.781433150000 1.000000000000 H10 H 0.509000650000 0.197238070000 1.046119270000 1.000000000000 #END data_mol6_opt_14-QR-14-3441-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.357 _cell_length_b 3.6965 _cell_length_c 40.5799 _cell_angle_alpha 90.0 _cell_angle_beta 50.2331 _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 0.779076300000 0.039983620000 0.236906390000 1.000000000000 C2 C 0.871824180000 -0.807660010000 0.434721110000 1.000000000000 C3 C 0.622565540000 0.016974710000 0.262224880000 1.000000000000 C4 C 0.718918500000 -0.813276370000 0.454920340000 1.000000000000 C5 C 0.316825310000 -0.592825920000 0.450753440000 1.000000000000 C6 C 0.262626350000 -0.484138090000 0.430863050000 1.000000000000 C7 C 0.977115620000 -0.683800030000 0.391511010000 1.000000000000 C8 C 0.846349890000 -0.067010270000 0.254889620000 1.000000000000 C9 C 0.738628290000 -0.458945570000 0.365795910000 1.000000000000 C10 C 0.374075730000 -0.140935760000 0.332434870000 1.000000000000 C11 C 0.536434030000 -0.110677300000 0.304625970000 1.000000000000 C12 C 0.583916070000 -0.459175250000 0.384841350000 1.000000000000 C13 C 0.477966620000 -0.584883330000 0.428786530000 1.000000000000 C14 C 0.670026090000 -0.694809920000 0.431994170000 1.000000000000 C15 C 0.363509250000 -0.358182350000 0.387348480000 1.000000000000 C16 C 0.784955550000 -0.575958390000 0.388775530000 1.000000000000 C17 C 0.523519220000 -0.343240420000 0.363749130000 1.000000000000 C18 C 0.614136140000 -0.212728940000 0.320141980000 1.000000000000 N1 N 0.937838830000 -0.572322410000 0.369099090000 1.000000000000 N2 N 0.769027290000 -0.187365580000 0.294381310000 1.000000000000 N3 N 0.291124240000 -0.257856480000 0.371660170000 1.000000000000 N4 N 0.520515500000 -0.697403490000 0.451087110000 1.000000000000 H1 H 0.849993840000 0.136430720000 0.204155360000 1.000000000000 H2 H 0.914554280000 -0.895185420000 0.450847230000 1.000000000000 H3 H 0.563804540000 0.094954160000 0.250273890000 1.000000000000 H4 H 0.632828580000 -0.904050180000 0.487702280000 1.000000000000 H5 H 0.242546500000 -0.688864370000 0.483546690000 1.000000000000 H6 H 0.141655330000 -0.486991020000 0.446637360000 1.000000000000 H7 H 1.098875540000 -0.679197990000 0.375401200000 1.000000000000 H8 H 0.969988500000 -0.052398380000 0.235735880000 1.000000000000 H9 H 0.824754410000 -0.369272700000 0.333204440000 1.000000000000 H10 H 0.314389010000 -0.063023180000 0.320640070000 1.000000000000 #END data_mol6_opt_15-QR-15-7312-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 36.3875 _cell_length_b 3.5568 _cell_length_c 22.4986 _cell_angle_alpha 90.0 _cell_angle_beta 118.0642 _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 0.269235500000 0.909303480000 0.140240590000 1.000000000000 C2 C 0.060067320000 0.537447140000 0.259816330000 1.000000000000 C3 C 0.244392290000 0.954997970000 0.072179140000 1.000000000000 C4 C 0.040518890000 0.587949830000 0.191593460000 1.000000000000 C5 C 0.049489670000 0.816932840000 -0.009049730000 1.000000000000 C6 C 0.071057970000 0.879857350000 -0.043271730000 1.000000000000 C7 C 0.104400340000 0.551544900000 0.295922690000 1.000000000000 C8 C 0.249544170000 0.842835220000 0.180242200000 1.000000000000 C9 C 0.134175080000 0.725048720000 0.168264480000 1.000000000000 C10 C 0.173378160000 0.979004880000 -0.024703830000 1.000000000000 C11 C 0.200778990000 0.934243980000 0.045329180000 1.000000000000 C12 C 0.115854570000 0.778222550000 0.098712190000 1.000000000000 C13 C 0.070781990000 0.764087490000 0.062575070000 1.000000000000 C14 C 0.065226330000 0.653038320000 0.158873390000 1.000000000000 C15 C 0.115716290000 0.895522790000 -0.009498350000 1.000000000000 C16 C 0.109452990000 0.661660790000 0.199744320000 1.000000000000 C17 C 0.138732940000 0.845768200000 0.060953590000 1.000000000000 C18 C 0.183572130000 0.866245490000 0.089582080000 1.000000000000 N1 N 0.128455760000 0.610446960000 0.268154110000 1.000000000000 N2 N 0.208890560000 0.821908560000 0.156670090000 1.000000000000 N3 N 0.133052690000 0.961129510000 -0.051175490000 1.000000000000 N4 N 0.046811800000 0.703720200000 0.091926710000 1.000000000000 H1 H 0.302875080000 0.922977650000 0.163154650000 1.000000000000 H2 H 0.042594000000 0.487080550000 0.286961310000 1.000000000000 H3 H 0.257630800000 1.006698390000 0.038630680000 1.000000000000 H4 H 0.006957560000 0.580736270000 0.161127860000 1.000000000000 H5 H 0.015806870000 0.803930880000 -0.033642510000 1.000000000000 H6 H 0.055834300000 0.920898730000 -0.097302620000 1.000000000000 H7 H 0.119994120000 0.511398130000 0.350240530000 1.000000000000 H8 H 0.268273870000 0.805230030000 0.234320370000 1.000000000000 H9 H 0.167525310000 0.731623360000 0.198810540000 1.000000000000 H10 H 0.186466130000 1.031059860000 -0.058649900000 1.000000000000 #END data_mol6_opt_19-QR-19-2538-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.1035 _cell_length_b 17.2558 _cell_length_c 3.6225 _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 0.867743590000 0.919894760000 0.865157230000 1.000000000000 C2 C 0.690431220000 1.393584300000 1.504771180000 1.000000000000 C3 C 0.929735260000 0.943458250000 0.838764950000 1.000000000000 C4 C 0.753948390000 1.406384660000 1.464429930000 1.000000000000 C5 C 0.958914440000 1.308390090000 1.193239990000 1.000000000000 C6 C 0.999331220000 1.250804250000 1.100644990000 1.000000000000 C7 C 0.666088060000 1.317465910000 1.447829040000 1.000000000000 C8 C 0.822028380000 0.975917310000 0.961082200000 1.000000000000 C9 C 0.803010900000 1.206079270000 1.218862340000 1.000000000000 C10 C 1.008336370000 1.049630490000 0.884924320000 1.000000000000 C11 C 0.945052780000 1.021631420000 0.907891530000 1.000000000000 C12 C 0.868193060000 1.215861350000 1.173808530000 1.000000000000 C13 C 0.892404330000 1.293427210000 1.233149630000 1.000000000000 C14 C 0.793706900000 1.342989000000 1.366502900000 1.000000000000 C15 C 0.977367010000 1.173177420000 1.038819790000 1.000000000000 C16 C 0.764517740000 1.268990040000 1.315606050000 1.000000000000 C17 C 0.912498990000 1.154245990000 1.073063080000 1.000000000000 C18 C 0.895729570000 1.074266900000 1.003499190000 1.000000000000 N1 N 0.700670060000 1.257368310000 1.357570070000 1.000000000000 N2 N 0.834837160000 1.049363560000 1.027337250000 1.000000000000 N3 N 1.024137770000 1.121285440000 0.946357760000 1.000000000000 N4 N 0.856255030000 1.353970450000 1.325327130000 1.000000000000 H1 H 0.853707090000 0.860470320000 0.814648170000 1.000000000000 H2 H 0.658272100000 1.440007780000 1.579044930000 1.000000000000 H3 H 0.967176520000 0.903164370000 0.765763370000 1.000000000000 H4 H 0.775540670000 1.462761230000 1.503673130000 1.000000000000 H5 H 0.974581260000 1.367302230000 1.240763940000 1.000000000000 H6 H 1.049740610000 1.260370830000 1.068759860000 1.000000000000 H7 H 0.615526210000 1.307212310000 1.479903820000 1.000000000000 H8 H 0.772493470000 0.959259710000 0.984300220000 1.000000000000 H9 H 0.781265650000 1.150183290000 1.179938550000 1.000000000000 H10 H 1.046142790000 1.009479620000 0.811865520000 1.000000000000 #END data_mol6_opt_2-QR-2-2173-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 25.8508 _cell_length_b 7.7533 _cell_length_c 38.5201 _cell_angle_alpha 75.8923 _cell_angle_beta 24.000000000000004 _cell_angle_gamma 99.34160000000001 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 0.564929780000 0.197827600000 0.030760140000 1.000000000000 C2 C 1.909578320000 2.319438380000 -1.118059480000 1.000000000000 C3 C 0.697757000000 0.536767110000 -0.051136930000 1.000000000000 C4 C 2.011387990000 2.604203040000 -1.174169530000 1.000000000000 C5 C 1.890593070000 2.720799850000 -0.995756850000 1.000000000000 C6 C 1.743844620000 2.524013000000 -0.862149630000 1.000000000000 C7 C 1.641256020000 1.800631920000 -0.913040710000 1.000000000000 C8 C 0.700996380000 0.367283350000 -0.096510700000 1.000000000000 C9 C 1.414098420000 1.616058750000 -0.676411250000 1.000000000000 C10 C 1.109243270000 1.402248380000 -0.349930450000 1.000000000000 C11 C 0.960901860000 1.033498590000 -0.256133050000 1.000000000000 C12 C 1.508088140000 1.889374200000 -0.725547560000 1.000000000000 C13 C 1.779911280000 2.414804030000 -0.933588390000 1.000000000000 C14 C 1.845276270000 2.371771670000 -1.025333070000 1.000000000000 C15 C 1.474645820000 2.006529820000 -0.655201880000 1.000000000000 C16 C 1.579383920000 1.849329220000 -0.824157560000 1.000000000000 C17 C 1.353071090000 1.683552650000 -0.583608040000 1.000000000000 C18 C 1.082499230000 1.171328480000 -0.373284690000 1.000000000000 N1 N 1.480868170000 1.570018810000 -0.770845820000 1.000000000000 N2 N 0.946746460000 0.828751050000 -0.288552070000 1.000000000000 N3 N 1.352696490000 1.864112380000 -0.538838460000 1.000000000000 N4 N 1.940050260000 2.642540300000 -1.076240660000 1.000000000000 H1 H 0.362577710000 -0.187767340000 0.187485060000 1.000000000000 H2 H 2.028306830000 2.479514070000 -1.225936450000 1.000000000000 H3 H 0.604466810000 0.430321220000 0.038598490000 1.000000000000 H4 H 2.213439060000 3.000199490000 -1.327262090000 1.000000000000 H5 H 2.094237420000 3.110563140000 -1.152640090000 1.000000000000 H6 H 1.821808580000 2.745468850000 -0.904561560000 1.000000000000 H7 H 1.559971640000 1.573539110000 -0.868188310000 1.000000000000 H8 H 0.601949380000 0.109061500000 -0.036728070000 1.000000000000 H9 H 1.213825940000 1.222779850000 -0.524742120000 1.000000000000 H10 H 1.016630130000 1.297677710000 -0.260612380000 1.000000000000 #END data_mol6_opt_15-QR-15-6702-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.6703 _cell_length_b 4.0241 _cell_length_c 23.367 _cell_angle_alpha 90.0 _cell_angle_beta 81.9791 _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 0.260406910000 0.666592760000 0.131749930000 1.000000000000 C2 C 0.075590260000 1.726761940000 -0.116176010000 1.000000000000 C3 C 0.231497680000 0.739073350000 0.182885770000 1.000000000000 C4 C 0.051696830000 1.775398380000 -0.061591500000 1.000000000000 C5 C 0.043120050000 1.603336880000 0.140553130000 1.000000000000 C6 C 0.060282610000 1.479285620000 0.187571690000 1.000000000000 C7 C 0.119804590000 1.540129930000 -0.123789530000 1.000000000000 C8 C 0.245443430000 0.785118110000 0.080251880000 1.000000000000 C9 C 0.136772920000 1.317565750000 0.019874070000 1.000000000000 C10 C 0.157117200000 1.009642930000 0.233384260000 1.000000000000 C11 C 0.188567880000 0.926324040000 0.181918340000 1.000000000000 C12 C 0.113924080000 1.359722270000 0.076525910000 1.000000000000 C13 C 0.068967540000 1.549208170000 0.083717900000 1.000000000000 C14 C 0.071900030000 1.637436490000 -0.014078720000 1.000000000000 C15 C 0.104690140000 1.290650270000 0.182428180000 1.000000000000 C16 C 0.116427780000 1.454512710000 -0.026428000000 1.000000000000 C17 C 0.132056920000 1.227797650000 0.127817600000 1.000000000000 C18 C 0.176263350000 1.035750620000 0.127812870000 1.000000000000 N1 N 0.139820640000 1.408466770000 -0.081535100000 1.000000000000 N2 N 0.205549490000 0.960600230000 0.077924230000 1.000000000000 N3 N 0.117315680000 1.182079470000 0.234095270000 1.000000000000 N4 N 0.049154150000 1.681372250000 0.039968340000 1.000000000000 H1 H 0.293700960000 0.523538550000 0.130337910000 1.000000000000 H2 H 0.061638600000 1.826901170000 -0.153700140000 1.000000000000 H3 H 0.241011210000 0.655261970000 0.224023730000 1.000000000000 H4 H 0.017958010000 1.914620670000 -0.052759280000 1.000000000000 H5 H 0.009715360000 1.746356370000 0.143567210000 1.000000000000 H6 H 0.041552100000 1.516018940000 0.230973080000 1.000000000000 H7 H 0.138853950000 1.501245280000 -0.167229790000 1.000000000000 H8 H 0.267481140000 0.732373390000 0.038988870000 1.000000000000 H9 H 0.170341650000 1.179623230000 0.010826760000 1.000000000000 H10 H 0.166450760000 0.926208360000 0.274818870000 1.000000000000 #END data_mol6_opt_14-QR-14-7192-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4518 _cell_length_b 3.5579 _cell_length_c 22.4488 _cell_angle_alpha 90.0 _cell_angle_beta 101.9459 _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 0.539506160000 0.822636040000 0.879853850000 1.000000000000 C2 C 0.117868630000 1.208530060000 0.540425230000 1.000000000000 C3 C 0.490870520000 0.787685360000 0.922433210000 1.000000000000 C4 C 0.079863530000 1.168098580000 0.588706350000 1.000000000000 C5 C 0.101378680000 0.960085210000 0.800275170000 1.000000000000 C6 C 0.145236190000 0.898129180000 0.857336250000 1.000000000000 C7 C 0.206144070000 1.184678660000 0.550450660000 1.000000000000 C8 C 0.499308850000 0.887254260000 0.818934700000 1.000000000000 C9 C 0.268105430000 1.021383490000 0.710251470000 1.000000000000 C10 C 0.350132400000 0.783613210000 0.945727790000 1.000000000000 C11 C 0.403862720000 0.817079920000 0.903839130000 1.000000000000 C12 C 0.232587570000 0.978267570000 0.761157050000 1.000000000000 C13 C 0.142825250000 1.002256500000 0.750390120000 1.000000000000 C14 C 0.129990060000 1.103404310000 0.647540110000 1.000000000000 C15 C 0.234212030000 0.872924170000 0.870050280000 1.000000000000 C16 C 0.217969360000 1.084516270000 0.652652830000 1.000000000000 C17 C 0.279138670000 0.911909460000 0.823151560000 1.000000000000 C18 C 0.368572810000 0.882436010000 0.841237150000 1.000000000000 N1 N 0.254876100000 1.125709360000 0.603612480000 1.000000000000 N2 N 0.418180010000 0.916074490000 0.800135580000 1.000000000000 N3 N 0.269715160000 0.809658970000 0.930192890000 1.000000000000 N4 N 0.094235520000 1.062505410000 0.695722640000 1.000000000000 H1 H 0.606577500000 0.802054140000 0.891974720000 1.000000000000 H2 H 0.082348230000 1.258176010000 0.494781810000 1.000000000000 H3 H 0.518013260000 0.737962870000 0.970095000000 1.000000000000 H4 H 0.013091300000 1.183041520000 0.584272970000 1.000000000000 H5 H 0.034255860000 0.980184940000 0.789798400000 1.000000000000 H6 H 0.115651110000 0.865030890000 0.895845540000 1.000000000000 H7 H 0.236462430000 1.216803070000 0.512041220000 1.000000000000 H8 H 0.535928240000 0.916454290000 0.784046450000 1.000000000000 H9 H 0.334454430000 1.007097880000 0.714382200000 1.000000000000 H10 H 0.376979680000 0.733599690000 0.993632870000 1.000000000000 #END data_mol6_opt_14-QR-14-6555-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.2556 _cell_length_b 10.9231 _cell_length_c 7.6985 _cell_angle_alpha 90.0 _cell_angle_beta 120.2859 _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 0.218730900000 0.501101700000 0.067702390000 1.000000000000 C2 C 0.473361180000 -0.235600120000 0.671660590000 1.000000000000 C3 C 0.148331780000 0.454367150000 -0.097999660000 1.000000000000 C4 C 0.400229170000 -0.265143010000 0.498657570000 1.000000000000 C5 C 0.150189460000 -0.136676220000 -0.091656250000 1.000000000000 C6 C 0.097056880000 -0.049846490000 -0.216991320000 1.000000000000 C7 C 0.494233120000 -0.109847170000 0.721476640000 1.000000000000 C8 C 0.277877200000 0.417502160000 0.207512510000 1.000000000000 C9 C 0.322672800000 0.049838500000 0.316122200000 1.000000000000 C10 C 0.066575680000 0.272379690000 -0.289740100000 1.000000000000 C11 C 0.138042780000 0.326424280000 -0.121486070000 1.000000000000 C12 C 0.247306060000 0.024926320000 0.137724850000 1.000000000000 C13 C 0.226669720000 -0.103186970000 0.088885240000 1.000000000000 C14 C 0.347282240000 -0.168886020000 0.373808390000 1.000000000000 C15 C 0.115096540000 0.078082030000 -0.174571660000 1.000000000000 C16 C 0.374059090000 -0.045842330000 0.437479530000 1.000000000000 C17 C 0.189273940000 0.117732660000 0.000416550000 1.000000000000 C18 C 0.201068420000 0.248770930000 0.027567710000 1.000000000000 N1 N 0.447685210000 -0.018156170000 0.611720690000 1.000000000000 N2 N 0.270066130000 0.297520600000 0.189823390000 1.000000000000 N3 N 0.055116770000 0.154885340000 -0.316299040000 1.000000000000 N4 N 0.275086960000 -0.195382260000 0.203136710000 1.000000000000 H1 H 0.229353270000 0.598695480000 0.092194180000 1.000000000000 H2 H 0.515699990000 -0.305657580000 0.771522290000 1.000000000000 H3 H 0.100461460000 0.513862730000 -0.211252420000 1.000000000000 H4 H 0.380591450000 -0.358788490000 0.451912590000 1.000000000000 H5 H 0.137691820000 -0.233606000000 -0.121153210000 1.000000000000 H6 H 0.038899470000 -0.072388740000 -0.354181780000 1.000000000000 H7 H 0.552440170000 -0.086228760000 0.859187280000 1.000000000000 H8 H 0.334354490000 0.451362300000 0.340394250000 1.000000000000 H9 H 0.342561490000 0.142752690000 0.363301600000 1.000000000000 H10 H 0.018283720000 0.331587090000 -0.403936160000 1.000000000000 #END data_mol6_opt_14-QR-14-307-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7419 _cell_length_b 17.2945 _cell_length_c 20.8023 _cell_angle_alpha 90.0 _cell_angle_beta 76.5552 _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 0.416807720000 0.421057580000 0.616915340000 1.000000000000 C2 C 1.395377860000 0.889433960000 0.441016520000 1.000000000000 C3 C 0.242702960000 0.447059730000 0.678631940000 1.000000000000 C4 C 1.207926090000 0.904582490000 0.504355300000 1.000000000000 C5 C 0.476407490000 0.814068680000 0.708250440000 1.000000000000 C6 C 0.297646760000 0.757901020000 0.748350650000 1.000000000000 C7 C 1.402704760000 0.812341440000 0.416513540000 1.000000000000 C8 C 0.610434390000 0.475502350000 0.571492930000 1.000000000000 C9 C 0.873190970000 0.705816930000 0.552661880000 1.000000000000 C10 C 0.089660220000 0.556564580000 0.756966410000 1.000000000000 C11 C 0.263795630000 0.526074700000 0.693948170000 1.000000000000 C12 C 0.677955480000 0.717985980000 0.617669630000 1.000000000000 C13 C 0.671792480000 0.796586720000 0.641981220000 1.000000000000 C14 C 1.025949720000 0.842576480000 0.543779180000 1.000000000000 C15 C 0.297079880000 0.679279870000 0.726320440000 1.000000000000 C16 C 1.050506800000 0.767413290000 0.514467970000 1.000000000000 C17 C 0.483896680000 0.657865810000 0.661694890000 1.000000000000 C18 C 0.465594850000 0.577003740000 0.644911800000 1.000000000000 N1 N 1.239961290000 0.753443980000 0.450791980000 1.000000000000 N2 N 0.635225310000 0.549679670000 0.584307630000 1.000000000000 N3 N 0.103784360000 0.629020560000 0.772796130000 1.000000000000 N4 N 0.839748940000 0.855884340000 0.606130540000 1.000000000000 H1 H 0.408252200000 0.360907540000 0.602885830000 1.000000000000 H2 H 1.538173020000 0.934728400000 0.409112520000 1.000000000000 H3 H 0.089266840000 0.408054430000 0.715860860000 1.000000000000 H4 H 1.191292100000 0.961816390000 0.526048760000 1.000000000000 H5 H 0.480141660000 0.873679910000 0.723989620000 1.000000000000 H6 H 0.147838540000 0.769388100000 0.798558560000 1.000000000000 H7 H 1.551846320000 0.800220640000 0.366091340000 1.000000000000 H8 H 0.751574640000 0.456892250000 0.522190950000 1.000000000000 H9 H 0.890944080000 0.649035120000 0.530841100000 1.000000000000 H10 H -0.064862070000 0.517724020000 0.794551440000 1.000000000000 #END data_mol6_opt_2-QR-2-915-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.7523 _cell_length_b 18.3777 _cell_length_c 3.6409 _cell_angle_alpha 75.3228 _cell_angle_beta 64.8385 _cell_angle_gamma 109.3817 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 0.298662310000 0.051932390000 0.452936930000 1.000000000000 C2 C 0.499789220000 -0.391969230000 0.626356710000 1.000000000000 C3 C 0.166628230000 0.004407860000 0.606652570000 1.000000000000 C4 C 0.368299280000 -0.428378810000 0.769338700000 1.000000000000 C5 C -0.010830730000 -0.396964560000 1.077662210000 1.000000000000 C6 C -0.073156240000 -0.349835250000 1.095977560000 1.000000000000 C7 C 0.573299810000 -0.301864490000 0.492949400000 1.000000000000 C8 C 0.372087710000 0.008329070000 0.422676620000 1.000000000000 C9 C 0.335008280000 -0.231673240000 0.646967330000 1.000000000000 C10 C -0.025677510000 -0.137615700000 0.888090230000 1.000000000000 C11 C 0.110386460000 -0.084885810000 0.726856810000 1.000000000000 C12 C 0.201175680000 -0.265429360000 0.789718340000 1.000000000000 C13 C 0.127408260000 -0.357106350000 0.925377880000 1.000000000000 C14 C 0.309177960000 -0.374803280000 0.779930270000 1.000000000000 C15 C -0.003840130000 -0.258850030000 0.964205500000 1.000000000000 C16 C 0.391726860000 -0.285215580000 0.638828190000 1.000000000000 C17 C 0.132411010000 -0.215313390000 0.810587050000 1.000000000000 C18 C 0.192138410000 -0.123584910000 0.685646260000 1.000000000000 N1 N 0.523487570000 -0.249960980000 0.496642500000 1.000000000000 N2 N 0.322420590000 -0.074997310000 0.532378390000 1.000000000000 N3 N -0.080731900000 -0.220054440000 1.001336130000 1.000000000000 N4 N 0.180208500000 -0.408938770000 0.919165390000 1.000000000000 H1 H 0.346210140000 0.120663650000 0.356740510000 1.000000000000 H2 H 0.549186030000 -0.430112990000 0.612431000000 1.000000000000 H3 H 0.104685240000 0.034153270000 0.637469680000 1.000000000000 H4 H 0.306707980000 -0.496394210000 0.875443480000 1.000000000000 H5 H -0.061411750000 -0.465635230000 1.175364280000 1.000000000000 H6 H -0.177365040000 -0.378162110000 1.209627150000 1.000000000000 H7 H 0.677989450000 -0.272815030000 0.379090420000 1.000000000000 H8 H 0.476890760000 0.043989220000 0.302157100000 1.000000000000 H9 H 0.396768940000 -0.164090950000 0.540746650000 1.000000000000 H10 H -0.088405490000 -0.108162980000 0.919923500000 1.000000000000 #END data_mol6_opt_14-QR-14-7502-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.4294 _cell_length_b 15.5107 _cell_length_c 18.6582 _cell_angle_alpha 90.0 _cell_angle_beta 25.7392 _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 0.668678040000 0.134620200000 0.506944710000 1.000000000000 C2 C 1.985208250000 0.344149850000 -0.495181010000 1.000000000000 C3 C 0.707173600000 0.048181010000 0.474654060000 1.000000000000 C4 C 1.993726590000 0.256341550000 -0.504951780000 1.000000000000 C5 C 1.656847210000 -0.017209380000 -0.255771990000 1.000000000000 C6 C 1.490068320000 -0.068466660000 -0.129435280000 1.000000000000 C7 C 1.795455080000 0.382806200000 -0.347853870000 1.000000000000 C8 C 0.833772300000 0.193247340000 0.382304350000 1.000000000000 C9 C 1.449379120000 0.203268930000 -0.088521630000 1.000000000000 C10 C 0.957199250000 -0.066733220000 0.279365220000 1.000000000000 C11 C 0.907596140000 0.021785330000 0.320273050000 1.000000000000 C12 C 1.449168600000 0.113389130000 -0.091724750000 1.000000000000 C13 C 1.643328060000 0.074829560000 -0.242208930000 1.000000000000 C14 C 1.812007480000 0.206393650000 -0.367072760000 1.000000000000 C15 C 1.294495580000 -0.032989190000 0.021873620000 1.000000000000 C16 C 1.629587610000 0.251527780000 -0.225197170000 1.000000000000 C17 C 1.269763320000 0.057076180000 0.043916270000 1.000000000000 C18 C 1.065306730000 0.085589310000 0.201526810000 1.000000000000 N1 N 1.624387240000 0.339708740000 -0.217923150000 1.000000000000 N2 N 1.022684270000 0.170612600000 0.236864050000 1.000000000000 N3 N 1.139906340000 -0.093347540000 0.138414560000 1.000000000000 N4 N 1.816282630000 0.120043500000 -0.373471310000 1.000000000000 H1 H 0.517285610000 0.157959700000 0.623688290000 1.000000000000 H2 H 2.119480500000 0.384891870000 -0.596917590000 1.000000000000 H3 H 0.586513060000 -0.000230660000 0.565497010000 1.000000000000 H4 H 2.132906510000 0.222837600000 -0.613184690000 1.000000000000 H5 H 1.805500470000 -0.042767780000 -0.370795770000 1.000000000000 H6 H 1.495784090000 -0.138096530000 -0.136179930000 1.000000000000 H7 H 1.788524950000 0.452709730000 -0.339953560000 1.000000000000 H8 H 0.808643410000 0.262162970000 0.403748850000 1.000000000000 H9 H 1.311312410000 0.236941840000 0.018778510000 1.000000000000 H10 H 0.836841390000 -0.115652250000 0.369985820000 1.000000000000 #END data_mol6_opt_14-QR-14-764-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.8551 _cell_length_b 3.618 _cell_length_c 22.6647 _cell_angle_alpha 90.0 _cell_angle_beta 131.2655 _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 0.953843160000 0.452602510000 0.098740860000 1.000000000000 C2 C 1.386098310000 0.566414970000 0.640463560000 1.000000000000 C3 C 1.002634920000 0.349012480000 0.080821570000 1.000000000000 C4 C 1.424099930000 0.465444580000 0.611721830000 1.000000000000 C5 C 1.399529000000 0.182750960000 0.392990280000 1.000000000000 C6 C 1.354250650000 0.139207620000 0.315228210000 1.000000000000 C7 C 1.296282420000 0.627449900000 0.587052700000 1.000000000000 C8 C 0.995429080000 0.504296730000 0.178483850000 1.000000000000 C9 C 1.231337190000 0.454022930000 0.399311670000 1.000000000000 C10 C 1.145127430000 0.191864720000 0.127264470000 1.000000000000 C11 C 1.091150680000 0.298818680000 0.141991000000 1.000000000000 C12 C 1.266790300000 0.351681320000 0.366765750000 1.000000000000 C13 C 1.358087020000 0.289649340000 0.421625060000 1.000000000000 C14 C 1.372428660000 0.424708410000 0.529122970000 1.000000000000 C15 C 1.263754000000 0.198316040000 0.258851130000 1.000000000000 C16 C 1.282984600000 0.492640030000 0.480693750000 1.000000000000 C17 C 1.218750490000 0.304182440000 0.282836070000 1.000000000000 C18 C 1.127767380000 0.356995640000 0.220966630000 1.000000000000 N1 N 1.246101460000 0.593611410000 0.510721510000 1.000000000000 N2 N 1.077982660000 0.459572780000 0.236957740000 1.000000000000 N3 N 1.226940030000 0.143578140000 0.182185110000 1.000000000000 N4 N 1.408135310000 0.325604680000 0.499364430000 1.000000000000 H1 H 0.885634750000 0.494384200000 0.053762900000 1.000000000000 H2 H 1.422763050000 0.600887360000 0.702882420000 1.000000000000 H3 H 0.974481510000 0.305031060000 0.020559570000 1.000000000000 H4 H 1.491994470000 0.414744570000 0.649022730000 1.000000000000 H5 H 1.467821490000 0.139639370000 0.436395800000 1.000000000000 H6 H 1.383786080000 0.058591420000 0.291931570000 1.000000000000 H7 H 1.265964160000 0.707821390000 0.609875950000 1.000000000000 H8 H 0.958735560000 0.586461460000 0.194761220000 1.000000000000 H9 H 1.163890800000 0.505077040000 0.362522540000 1.000000000000 H10 H 1.117266120000 0.147186170000 0.066907110000 1.000000000000 #END data_mol6_opt_14-QR-14-2634-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8236 _cell_length_b 21.4224 _cell_length_c 16.8421 _cell_angle_alpha 90.0 _cell_angle_beta 72.3875 _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 0.499279210000 0.377983900000 0.913753110000 1.000000000000 C2 C -0.340637580000 0.606013910000 1.403502170000 1.000000000000 C3 C 0.616527500000 0.326005940000 0.946122360000 1.000000000000 C4 C -0.208509320000 0.551153260000 1.424339810000 1.000000000000 C5 C 0.343696410000 0.353518560000 1.342007520000 1.000000000000 C6 C 0.487521250000 0.308904160000 1.284656520000 1.000000000000 C7 C -0.326642950000 0.616519900000 1.319025660000 1.000000000000 C8 C 0.344431560000 0.427082330000 0.968871970000 1.000000000000 C9 C 0.084996890000 0.477756110000 1.214607240000 1.000000000000 C10 C 0.693969730000 0.271288250000 1.069282020000 1.000000000000 C11 C 0.577823980000 0.323765340000 1.032004240000 1.000000000000 C12 C 0.223868480000 0.420971950000 1.232368660000 1.000000000000 C13 C 0.207476190000 0.410764360000 1.318451980000 1.000000000000 C14 C -0.060922280000 0.506267870000 1.360676740000 1.000000000000 C15 C 0.509568390000 0.317116820000 1.198714760000 1.000000000000 C16 C -0.059644860000 0.521424130000 1.277921150000 1.000000000000 C17 C 0.380908790000 0.372319450000 1.171059190000 1.000000000000 C18 C 0.417793210000 0.375583230000 1.083090160000 1.000000000000 N1 N -0.193732030000 0.576748210000 1.258324620000 1.000000000000 N2 N 0.304507080000 0.426392030000 1.049382480000 1.000000000000 N3 N 0.662911650000 0.267679320000 1.148162670000 1.000000000000 N4 N 0.070470610000 0.451996170000 1.379468930000 1.000000000000 H1 H 0.523257860000 0.381823760000 0.848204090000 1.000000000000 H2 H -0.455609060000 0.641602770000 1.449782170000 1.000000000000 H3 H 0.738392670000 0.286624310000 0.906972970000 1.000000000000 H4 H -0.210871350000 0.540186310000 1.487309450000 1.000000000000 H5 H 0.324925430000 0.348190960000 1.407098690000 1.000000000000 H6 H 0.592214950000 0.265247510000 1.300617820000 1.000000000000 H7 H -0.431789310000 0.660180320000 1.302371550000 1.000000000000 H8 H 0.248848230000 0.468939620000 0.945332570000 1.000000000000 H9 H 0.086862930000 0.488942840000 1.152112380000 1.000000000000 H10 H 0.816431310000 0.231597260000 1.030335530000 1.000000000000 #END data_mol6_opt_4-QR-4-4183-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.161 _cell_length_b 3.583 _cell_length_c 17.792 _cell_angle_alpha 90.0 _cell_angle_beta 64.9851 _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 0.222059090000 0.990597820000 0.537662180000 1.000000000000 C2 C -0.039446900000 0.463020610000 0.118293960000 1.000000000000 C3 C 0.355276370000 1.026783130000 0.489297020000 1.000000000000 C4 C 0.094661220000 0.507657360000 0.080516240000 1.000000000000 C5 C 0.496308500000 0.764681050000 0.101941520000 1.000000000000 C6 C 0.566993910000 0.846047490000 0.145558770000 1.000000000000 C7 C -0.106723590000 0.503387370000 0.206064270000 1.000000000000 C8 C 0.140038640000 0.906330510000 0.497678780000 1.000000000000 C9 C 0.151436740000 0.711145880000 0.267706630000 1.000000000000 C10 C 0.541034500000 1.012938410000 0.349330160000 1.000000000000 C11 C 0.404158490000 0.979214360000 0.402760890000 1.000000000000 C12 C 0.288332120000 0.759438330000 0.232404740000 1.000000000000 C13 C 0.355593440000 0.718525660000 0.143147970000 1.000000000000 C14 C 0.162689120000 0.593162920000 0.130366640000 1.000000000000 C15 C 0.504405300000 0.888471820000 0.234039190000 1.000000000000 C16 C 0.085885570000 0.627462780000 0.217843340000 1.000000000000 C17 C 0.366218850000 0.846713120000 0.278708750000 1.000000000000 C18 C 0.313919390000 0.894644510000 0.367655430000 1.000000000000 N1 N -0.048654510000 0.581721160000 0.254527450000 1.000000000000 N2 N 0.182696470000 0.860249680000 0.416989490000 1.000000000000 N3 N 0.589516000000 0.970454240000 0.269353750000 1.000000000000 N4 N 0.294373070000 0.638610170000 0.094824550000 1.000000000000 H1 H 0.179954080000 1.024713110000 0.604368970000 1.000000000000 H2 H -0.095554580000 0.397777020000 0.082968440000 1.000000000000 H3 H 0.423708050000 1.091179330000 0.516298520000 1.000000000000 H4 H 0.151846330000 0.480899200000 0.014126090000 1.000000000000 H5 H 0.541756150000 0.731402690000 0.035194560000 1.000000000000 H6 H 0.673235760000 0.882612020000 0.116143690000 1.000000000000 H7 H -0.213494720000 0.467930940000 0.236201020000 1.000000000000 H8 H 0.034080700000 0.875593660000 0.534095540000 1.000000000000 H9 H 0.094066630000 0.737115320000 0.333678850000 1.000000000000 H10 H 0.610244260000 1.077629040000 0.376036930000 1.000000000000 #END data_mol6_opt_15-QR-15-7432-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.8758 _cell_length_b 3.6015 _cell_length_c 22.1846 _cell_angle_alpha 90.0 _cell_angle_beta 98.1961 _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,+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 0.269288060000 0.349341080000 0.878966770000 1.000000000000 C2 C 0.062401590000 0.018445230000 0.552168530000 1.000000000000 C3 C 0.244907140000 0.435693620000 0.922361110000 1.000000000000 C4 C 0.043253810000 0.110130090000 0.600877160000 1.000000000000 C5 C 0.052582350000 0.423444180000 0.810242650000 1.000000000000 C6 C 0.073965020000 0.490400390000 0.865860470000 1.000000000000 C7 C 0.106103630000 -0.007460630000 0.560178410000 1.000000000000 C8 C 0.249744800000 0.274340420000 0.819472210000 1.000000000000 C9 C 0.135811350000 0.208889780000 0.717242260000 1.000000000000 C10 C 0.174987190000 0.533273900000 0.948803700000 1.000000000000 C11 C 0.201889600000 0.445598400000 0.905982760000 1.000000000000 C12 C 0.117879900000 0.303653800000 0.768483700000 1.000000000000 C13 C 0.073445990000 0.328375620000 0.759821810000 1.000000000000 C14 C 0.067733360000 0.176850550000 0.658117010000 1.000000000000 C15 C 0.117996320000 0.469514150000 0.876437150000 1.000000000000 C16 C 0.111319520000 0.143725470000 0.661250550000 1.000000000000 C17 C 0.140566230000 0.377621060000 0.828885840000 1.000000000000 C18 C 0.184790050000 0.365640600000 0.844718000000 1.000000000000 N1 N 0.129927680000 0.051257810000 0.611822220000 1.000000000000 N2 N 0.209643130000 0.281341230000 0.802751130000 1.000000000000 N3 N 0.135217300000 0.545383080000 0.935273730000 1.000000000000 N4 N 0.049702120000 0.267149750000 0.706691070000 1.000000000000 H1 H 0.302462850000 0.338267440000 0.889401590000 1.000000000000 H2 H 0.045080060000 -0.034893270000 0.507688160000 1.000000000000 H3 H 0.258062040000 0.496513900000 0.968993810000 1.000000000000 H4 H 0.010177370000 0.134491740000 0.597945860000 1.000000000000 H5 H 0.019370850000 0.438056190000 0.801371280000 1.000000000000 H6 H 0.059054090000 0.562520730000 0.904740350000 1.000000000000 H7 H 0.121378030000 -0.080463050000 0.521428700000 1.000000000000 H8 H 0.268119800000 0.205135160000 0.783984210000 1.000000000000 H9 H 0.168679670000 0.184533620000 0.719864210000 1.000000000000 H10 H 0.187994150000 0.594509950000 0.995690580000 1.000000000000 #END data_mol6_opt_61-QR-61-3757-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.5424 _cell_length_b 11.0239 _cell_length_c 8.5275 _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 0.885698920000 0.259992000000 0.369553180000 1.000000000000 C2 C 0.758133620000 -0.473717140000 0.690783740000 1.000000000000 C3 C 0.920482070000 0.214762180000 0.274884770000 1.000000000000 C4 C 0.794497190000 -0.501878150000 0.593142410000 1.000000000000 C5 C 0.918679160000 -0.370810770000 0.263883720000 1.000000000000 C6 C 0.945080510000 -0.283980610000 0.195173060000 1.000000000000 C7 C 0.747722450000 -0.349445500000 0.721046960000 1.000000000000 C8 C 0.856245520000 0.176272320000 0.446227190000 1.000000000000 C9 C 0.833055410000 -0.188641510000 0.496790200000 1.000000000000 C10 C 0.960618500000 0.035711820000 0.161943780000 1.000000000000 C11 C 0.925302460000 0.088167780000 0.258178690000 1.000000000000 C12 C 0.870560840000 -0.212181540000 0.396321210000 1.000000000000 C13 C 0.880748220000 -0.338792870000 0.366179300000 1.000000000000 C14 C 0.820800710000 -0.405710800000 0.524866840000 1.000000000000 C15 C 0.936254310000 -0.157514510000 0.221959380000 1.000000000000 C16 C 0.807478570000 -0.284213310000 0.562941460000 1.000000000000 C17 C 0.899499550000 -0.119358150000 0.321369340000 1.000000000000 C18 C 0.893906340000 0.010280690000 0.340104850000 1.000000000000 N1 N 0.770850600000 -0.257898910000 0.661174750000 1.000000000000 N2 N 0.859854600000 0.057527430000 0.433001970000 1.000000000000 N3 N 0.966104220000 -0.080515040000 0.144014350000 1.000000000000 N4 N 0.856671370000 -0.430866990000 0.428495480000 1.000000000000 H1 H 0.880638320000 0.356515250000 0.385971050000 1.000000000000 H2 H 0.737098030000 -0.543766990000 0.745521090000 1.000000000000 H3 H 0.944339170000 0.274430290000 0.212683590000 1.000000000000 H4 H 0.804277620000 -0.594358320000 0.565161780000 1.000000000000 H5 H 0.924815710000 -0.466650920000 0.245182970000 1.000000000000 H6 H 0.973901590000 -0.305430620000 0.117415870000 1.000000000000 H7 H 0.718776480000 -0.326927880000 0.798758830000 1.000000000000 H8 H 0.828351530000 0.208958760000 0.522112940000 1.000000000000 H9 H 0.823189570000 -0.096890530000 0.525141080000 1.000000000000 H10 H 0.984671590000 0.095101110000 0.099159010000 1.000000000000 #END data_mol6_opt_14-QR-14-1734-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8413 _cell_length_b 13.6794 _cell_length_c 25.4047 _cell_angle_alpha 90.0 _cell_angle_beta 75.6042 _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 0.659380380000 0.090507180000 0.168316810000 1.000000000000 C2 C 0.386755710000 0.356030030000 0.512478880000 1.000000000000 C3 C 0.791656290000 0.000830900000 0.178015040000 1.000000000000 C4 C 0.521420440000 0.264044390000 0.514515010000 1.000000000000 C5 C 0.924892070000 -0.035359280000 0.425640240000 1.000000000000 C6 C 0.996268700000 -0.095081560000 0.381871250000 1.000000000000 C7 C 0.319544240000 0.389987790000 0.462883040000 1.000000000000 C8 C 0.576232530000 0.157866080000 0.211609490000 1.000000000000 C9 C 0.580033320000 0.189207730000 0.371953220000 1.000000000000 C10 C 0.974207240000 -0.111604450000 0.242756850000 1.000000000000 C11 C 0.838278100000 -0.020133130000 0.230155110000 1.000000000000 C12 C 0.717717950000 0.094764200000 0.371726350000 1.000000000000 C13 C 0.784224710000 0.060976300000 0.422386280000 1.000000000000 C14 C 0.590137630000 0.205170780000 0.466834850000 1.000000000000 C15 C 0.934903130000 -0.064525770000 0.330893240000 1.000000000000 C16 C 0.513495400000 0.246213480000 0.419193170000 1.000000000000 C17 C 0.797006230000 0.029368260000 0.324726810000 1.000000000000 C18 C 0.746810530000 0.052396870000 0.271515540000 1.000000000000 N1 N 0.378268260000 0.338691810000 0.418010430000 1.000000000000 N2 N 0.616769160000 0.140468550000 0.260763190000 1.000000000000 N3 N 1.021009760000 -0.133350850000 0.290330680000 1.000000000000 N4 N 0.722208200000 0.114547150000 0.467741180000 1.000000000000 H1 H 0.618946790000 0.109915440000 0.128937650000 1.000000000000 H2 H 0.330109180000 0.403562210000 0.547717620000 1.000000000000 H3 H 0.861090250000 -0.054228000000 0.146380630000 1.000000000000 H4 H 0.578539330000 0.233717580000 0.550874290000 1.000000000000 H5 H 0.969600850000 -0.057079530000 0.464417660000 1.000000000000 H6 H 1.102341800000 -0.168138400000 0.383133210000 1.000000000000 H7 H 0.212307790000 0.463208790000 0.461220180000 1.000000000000 H8 H 0.471083700000 0.229566730000 0.205342690000 1.000000000000 H9 H 0.522974870000 0.219782850000 0.335918510000 1.000000000000 H10 H 1.044335190000 -0.167197010000 0.211189140000 1.000000000000 #END data_mol6_opt_5-QR-5-263-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 36.5824 _cell_length_b 3.5775 _cell_length_c 11.1607 _cell_angle_alpha 90.0 _cell_angle_beta 63.1955 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,+y,-z 2 +x,+y,+z 3 1/2-x,1/2+y,-z 4 1/2+x,1/2+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.268693690000 0.687898170000 0.220028940000 1.000000000000 C2 C 0.061627720000 1.188137650000 -0.020890530000 1.000000000000 C3 C 0.244650380000 0.641426390000 0.355422840000 1.000000000000 C4 C 0.042813310000 1.134155670000 0.114894320000 1.000000000000 C5 C 0.053003980000 0.861575210000 0.515024900000 1.000000000000 C6 C 0.074499000000 0.781152540000 0.583510690000 1.000000000000 C7 C 0.105093620000 1.158817090000 -0.092349370000 1.000000000000 C8 C 0.249008270000 0.772051760000 0.140040850000 1.000000000000 C9 C 0.135310340000 0.945483360000 0.162521690000 1.000000000000 C10 C 0.175269160000 0.634225100000 0.547720880000 1.000000000000 C11 C 0.201820820000 0.678863300000 0.408426660000 1.000000000000 C12 C 0.117716550000 0.887952970000 0.300972480000 1.000000000000 C13 C 0.073518150000 0.917681910000 0.372480960000 1.000000000000 C14 C 0.067393060000 1.050285770000 0.180422940000 1.000000000000 C15 C 0.118307220000 0.749636820000 0.516711840000 1.000000000000 C16 C 0.110722840000 1.027421080000 0.099464230000 1.000000000000 C17 C 0.140530420000 0.801556670000 0.376527650000 1.000000000000 C18 C 0.184555870000 0.764128830000 0.319991890000 1.000000000000 N1 N 0.128997380000 1.082425580000 -0.036700270000 1.000000000000 N2 N 0.209075420000 0.808812850000 0.186545370000 1.000000000000 N3 N 0.135681470000 0.667201690000 0.600011900000 1.000000000000 N4 N 0.049687100000 0.995805400000 0.313676160000 1.000000000000 H1 H 0.301713690000 0.661786160000 0.174751400000 1.000000000000 H2 H 0.044217750000 1.252567140000 -0.075217930000 1.000000000000 H3 H 0.257930550000 0.576537830000 0.422468500000 1.000000000000 H4 H 0.009929210000 1.152283450000 0.175234920000 1.000000000000 H5 H 0.019957460000 0.886701860000 0.563652730000 1.000000000000 H6 H 0.059849790000 0.737231190000 0.691049520000 1.000000000000 H7 H 0.120102460000 1.201719300000 -0.200458590000 1.000000000000 H8 H 0.267117000000 0.810780740000 0.032452060000 1.000000000000 H9 H 0.167987080000 0.928114100000 0.102019210000 1.000000000000 H10 H 0.188403120000 0.568980760000 0.615557110000 1.000000000000 #END data_mol6_opt_14-QR-14-2746-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9572 _cell_length_b 36.1064 _cell_length_c 9.5165 _cell_angle_alpha 90.0 _cell_angle_beta 103.2022 _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 0.225255990000 0.392700120000 0.097718000000 1.000000000000 C2 C -1.340667150000 0.264223430000 -0.609687290000 1.000000000000 C3 C 0.184775330000 0.427057580000 0.034176240000 1.000000000000 C4 C -1.345694490000 0.300052890000 -0.656322170000 1.000000000000 C5 C -0.932392300000 0.423467760000 -0.577417870000 1.000000000000 C6 C -0.732599790000 0.449943090000 -0.498894810000 1.000000000000 C7 C -1.118904230000 0.254475360000 -0.474581700000 1.000000000000 C8 C 0.027032400000 0.363265840000 0.023954590000 1.000000000000 C9 C -0.700136140000 0.339483760000 -0.346398140000 1.000000000000 C10 C -0.103742820000 0.466361740000 -0.171754970000 1.000000000000 C11 C -0.050270380000 0.431509070000 -0.100391320000 1.000000000000 C12 C -0.694743020000 0.376438930000 -0.388762420000 1.000000000000 C13 C -0.921708250000 0.386033840000 -0.526104170000 1.000000000000 C14 C -1.128342070000 0.326474590000 -0.567967360000 1.000000000000 C15 C -0.503792630000 0.441642040000 -0.362418340000 1.000000000000 C16 C -0.915606850000 0.313818910000 -0.434421220000 1.000000000000 C17 C -0.479761440000 0.405373800000 -0.305261220000 1.000000000000 C18 C -0.240074470000 0.400188760000 -0.167115830000 1.000000000000 N1 N -0.914516510000 0.277734030000 -0.389576760000 1.000000000000 N2 N -0.194642940000 0.366537530000 -0.101841540000 1.000000000000 N3 N -0.317868830000 0.471453260000 -0.295862390000 1.000000000000 N4 N -1.128443410000 0.361849150000 -0.611194860000 1.000000000000 H1 H 0.402606940000 0.387939730000 0.200977650000 1.000000000000 H2 H -1.501488390000 0.243123530000 -0.673161910000 1.000000000000 H3 H 0.329966360000 0.450851380000 0.085374340000 1.000000000000 H4 H -1.508057690000 0.309322860000 -0.757813900000 1.000000000000 H5 H -1.106388570000 0.429189860000 -0.680615870000 1.000000000000 H6 H -0.735356160000 0.478415030000 -0.534846780000 1.000000000000 H7 H -1.114726290000 0.225957580000 -0.437350150000 1.000000000000 H8 H 0.052740290000 0.335690440000 0.071145200000 1.000000000000 H9 H -0.539098130000 0.330097540000 -0.245670160000 1.000000000000 H10 H 0.041120510000 0.490358100000 -0.120927330000 1.000000000000 #END data_mol6_opt_4-QR-4-185-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.3038 _cell_length_b 10.1429 _cell_length_c 4.0272 _cell_angle_alpha 90.0 _cell_angle_beta 91.0363 _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 0.722786060000 0.166290380000 0.921635460000 1.000000000000 C2 C 0.967270270000 -0.657156490000 0.757054530000 1.000000000000 C3 C 0.652061780000 0.139241840000 0.744144750000 1.000000000000 C4 C 0.894017450000 -0.665728720000 0.588208200000 1.000000000000 C5 C 0.646496220000 -0.462219120000 0.219513980000 1.000000000000 C6 C 0.594653860000 -0.358524420000 0.194915690000 1.000000000000 C7 C 0.989671000000 -0.535637310000 0.911590820000 1.000000000000 C8 C 0.780668840000 0.064051450000 0.961287100000 1.000000000000 C9 C 0.820734150000 -0.323245870000 0.722403540000 1.000000000000 C10 C 0.568332670000 -0.022085700000 0.424367010000 1.000000000000 C11 C 0.640214310000 0.012069380000 0.610558100000 1.000000000000 C12 C 0.745309960000 -0.326431560000 0.553181840000 1.000000000000 C13 C 0.723125370000 -0.450523200000 0.397735540000 1.000000000000 C14 C 0.842480500000 -0.552523290000 0.572536830000 1.000000000000 C15 C 0.614241000000 -0.233789410000 0.344644840000 1.000000000000 C16 C 0.870728480000 -0.435458840000 0.735917760000 1.000000000000 C17 C 0.688650310000 -0.215132610000 0.523739650000 1.000000000000 C18 C 0.702039940000 -0.085283010000 0.663226100000 1.000000000000 N1 N 0.944452080000 -0.428935140000 0.904179630000 1.000000000000 N2 N 0.771389630000 -0.055743470000 0.839567220000 1.000000000000 N3 N 0.555443220000 -0.138223980000 0.297355390000 1.000000000000 N4 N 0.770202750000 -0.558304190000 0.408461740000 1.000000000000 H1 H 0.734588030000 0.262479670000 1.028956400000 1.000000000000 H2 H 1.008569680000 -0.740663640000 0.775854410000 1.000000000000 H3 H 0.605108330000 0.213718050000 0.704531130000 1.000000000000 H4 H 0.873256450000 -0.755030730000 0.465232480000 1.000000000000 H5 H 0.632818660000 -0.557040770000 0.108117090000 1.000000000000 H6 H 0.536422760000 -0.364472680000 0.062198110000 1.000000000000 H7 H 1.047975910000 -0.528711830000 1.046098860000 1.000000000000 H8 H 0.837359710000 0.082074000000 1.100316650000 1.000000000000 H9 H 0.841731770000 -0.234720220000 0.844922530000 1.000000000000 H10 H 0.520956830000 0.052207720000 0.383771460000 1.000000000000 #END data_mol6_opt_2-QR-2-1735-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9764 _cell_length_b 15.9147 _cell_length_c 14.123 _cell_angle_alpha 50.871100000000006 _cell_angle_beta 96.7433 _cell_angle_gamma 107.35260000000001 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 0.902855450000 0.611870500000 0.738897410000 1.000000000000 C2 C 1.013396660000 0.657264050000 1.366216610000 1.000000000000 C3 C 1.163560190000 0.710240640000 0.657682720000 1.000000000000 C4 C 1.261656380000 0.751431730000 1.274434720000 1.000000000000 C5 C 1.844953790000 0.970533310000 0.877386750000 1.000000000000 C6 C 1.899902950000 0.990512240000 0.771310700000 1.000000000000 C7 C 0.806701050000 0.577885920000 1.349762630000 1.000000000000 C8 C 0.826710760000 0.583663040000 0.852361860000 1.000000000000 C9 C 1.123735110000 0.696507330000 1.051011620000 1.000000000000 C10 C 1.614895590000 0.881029060000 0.610423510000 1.000000000000 C11 C 1.342600710000 0.778205650000 0.690477840000 1.000000000000 C12 C 1.373097440000 0.791142490000 0.954344420000 1.000000000000 C13 C 1.582091380000 0.871095480000 0.972217070000 1.000000000000 C14 C 1.305153460000 0.766980410000 1.165198140000 1.000000000000 C15 C 1.698556310000 0.913660570000 0.749714210000 1.000000000000 C16 C 1.084255180000 0.682327520000 1.157956050000 1.000000000000 C17 C 1.435221500000 0.814082520000 0.839005330000 1.000000000000 C18 C 1.248246410000 0.743017490000 0.807246010000 1.000000000000 N1 N 0.836744920000 0.588404170000 1.251147010000 1.000000000000 N2 N 0.989226370000 0.645369280000 0.885687810000 1.000000000000 N3 N 1.785056480000 0.945791410000 0.637594230000 1.000000000000 N4 N 1.547206530000 0.858693590000 1.073678570000 1.000000000000 H1 H 0.758176430000 0.556947370000 0.717780300000 1.000000000000 H2 H 0.970609170000 0.641736200000 1.451054110000 1.000000000000 H3 H 1.234604100000 0.736758950000 0.568782730000 1.000000000000 H4 H 1.427582870000 0.815058530000 1.280964740000 1.000000000000 H5 H 1.994010990000 1.027530820000 0.895324730000 1.000000000000 H6 H 2.096456030000 1.064774100000 0.698183210000 1.000000000000 H7 H 0.608994000000 0.502882110000 1.422782980000 1.000000000000 H8 H 0.621744940000 0.506391320000 0.918815790000 1.000000000000 H9 H 0.957827840000 0.633010460000 1.045015280000 1.000000000000 H10 H 1.687539790000 0.908114910000 0.521066540000 1.000000000000 #END data_mol6_opt_14-QR-14-947-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.1282 _cell_length_b 22.513 _cell_length_c 10.036 _cell_angle_alpha 90.0 _cell_angle_beta 45.4417 _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 0.072833390000 0.638082560000 0.444866870000 1.000000000000 C2 C 0.272465950000 0.304202630000 0.861922810000 1.000000000000 C3 C 0.133626140000 0.680264880000 0.502733240000 1.000000000000 C4 C 0.326054900000 0.351960250000 0.909585520000 1.000000000000 C5 C 0.405314010000 0.560772910000 0.911735120000 1.000000000000 C6 C 0.394985650000 0.616991120000 0.870656740000 1.000000000000 C7 C 0.203856150000 0.313878150000 0.766252950000 1.000000000000 C8 C 0.078633580000 0.578053820000 0.481244750000 1.000000000000 C9 C 0.225145900000 0.471464450000 0.718215130000 1.000000000000 C10 C 0.263420960000 0.703679640000 0.658216820000 1.000000000000 C11 C 0.198719410000 0.662166360000 0.594843050000 1.000000000000 C12 C 0.277730920000 0.521802840000 0.763579180000 1.000000000000 C13 C 0.347706360000 0.511411720000 0.860428170000 1.000000000000 C14 C 0.311351810000 0.409913040000 0.861833790000 1.000000000000 C15 C 0.326243710000 0.629298060000 0.775147620000 1.000000000000 C16 C 0.240637000000 0.414736750000 0.765964240000 1.000000000000 C17 C 0.266970420000 0.582872280000 0.720499700000 1.000000000000 C18 C 0.199736360000 0.600465520000 0.625584410000 1.000000000000 N1 N 0.187696410000 0.366234670000 0.719348730000 1.000000000000 N2 N 0.138658580000 0.559735440000 0.566952370000 1.000000000000 N3 N 0.324067330000 0.688574330000 0.743760670000 1.000000000000 N4 N 0.363145690000 0.457570800000 0.906924860000 1.000000000000 H1 H 0.021675550000 0.649850650000 0.373565580000 1.000000000000 H2 H 0.281081720000 0.259234290000 0.895270360000 1.000000000000 H3 H 0.132577530000 0.727238660000 0.479062280000 1.000000000000 H4 H 0.379428120000 0.347752150000 0.982311130000 1.000000000000 H5 H 0.456633670000 0.550611010000 0.983780370000 1.000000000000 H6 H 0.437548610000 0.655092410000 0.907548750000 1.000000000000 H7 H 0.161170100000 0.275885380000 0.728231470000 1.000000000000 H8 H 0.031476030000 0.543498310000 0.437396920000 1.000000000000 H9 H 0.171813180000 0.475370220000 0.646048760000 1.000000000000 H10 H 0.262788700000 0.750895930000 0.634854020000 1.000000000000 #END data_mol6_opt_14-QR-14-3290-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.2401 _cell_length_b 22.3823 _cell_length_c 9.9593 _cell_angle_alpha 90.0 _cell_angle_beta 125.69809999999998 _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 0.409510850000 0.363190050000 0.480369470000 1.000000000000 C2 C 0.234705550000 0.698236590000 -0.133460920000 1.000000000000 C3 C 0.352352920000 0.320644620000 0.362673640000 1.000000000000 C4 C 0.182407480000 0.650134140000 -0.234271170000 1.000000000000 C5 C 0.103100330000 0.440090150000 -0.314475050000 1.000000000000 C6 C 0.111816280000 0.383604410000 -0.263003510000 1.000000000000 C7 C 0.300302990000 0.688639000000 0.030445570000 1.000000000000 C8 C 0.405736890000 0.423505190000 0.438224440000 1.000000000000 C9 C 0.276077130000 0.530217760000 0.057543680000 1.000000000000 C10 C 0.232224540000 0.296785910000 0.079431120000 1.000000000000 C11 C 0.293116720000 0.338666140000 0.206522040000 1.000000000000 C12 C 0.224416270000 0.479527930000 -0.040033240000 1.000000000000 C13 C 0.158441760000 0.489826400000 -0.206244080000 1.000000000000 C14 C 0.195309360000 0.591912650000 -0.171766030000 1.000000000000 C15 C 0.175969930000 0.371388410000 -0.099507120000 1.000000000000 C16 C 0.262815400000 0.587199190000 -0.005632000000 1.000000000000 C17 C 0.232568500000 0.418182160000 0.013656380000 1.000000000000 C18 C 0.294068560000 0.400669000000 0.174791840000 1.000000000000 N1 N 0.314671250000 0.636045850000 0.093526600000 1.000000000000 N2 N 0.351169780000 0.441760490000 0.293463540000 1.000000000000 N3 N 0.176452590000 0.311819950000 -0.065914720000 1.000000000000 N4 N 0.144960280000 0.543910020000 -0.268162650000 1.000000000000 H1 H 0.456217730000 0.351493260000 0.602022360000 1.000000000000 H2 H 0.227375480000 0.743418590000 -0.175478780000 1.000000000000 H3 H 0.351800930000 0.273442970000 0.387347150000 1.000000000000 H4 H 0.131383840000 0.654263400000 -0.360052880000 1.000000000000 H5 H 0.054975860000 0.450193480000 -0.437342730000 1.000000000000 H6 H 0.071100240000 0.345214160000 -0.341896940000 1.000000000000 H7 H 0.341990110000 0.726905660000 0.110809340000 1.000000000000 H8 H 0.449976800000 0.458354080000 0.528443600000 1.000000000000 H9 H 0.326732860000 0.526398110000 0.182639580000 1.000000000000 H10 H 0.231385770000 0.249337720000 0.103413060000 1.000000000000 #END data_mol6_opt_14-QR-14-4321-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 35.3186 _cell_length_b 3.5254 _cell_length_c 50.828 _cell_angle_alpha 90.0 _cell_angle_beta 11.7814 _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 0.847108980000 0.249346080000 0.551058670000 1.000000000000 C2 C 0.619652760000 0.249833340000 0.885551910000 1.000000000000 C3 C 0.666263940000 0.248893250000 0.665607620000 1.000000000000 C4 C 0.449977320000 0.247920880000 0.989007330000 1.000000000000 C5 C 0.094146840000 0.246154570000 1.152479690000 1.000000000000 C6 C 0.076639510000 0.246631070000 1.137908940000 1.000000000000 C7 C 0.782684150000 0.252503950000 0.758798650000 1.000000000000 C8 C 0.879449540000 0.249508640000 0.556403490000 1.000000000000 C9 C 0.608185990000 0.251466550000 0.811807040000 1.000000000000 C10 C 0.331956180000 0.248283870000 0.904212770000 1.000000000000 C11 C 0.521998350000 0.248888610000 0.782452590000 1.000000000000 C12 C 0.438679660000 0.249351420000 0.913866820000 1.000000000000 C13 C 0.273967540000 0.247456600000 1.042225920000 1.000000000000 C14 C 0.442041180000 0.248593510000 0.966420880000 1.000000000000 C15 C 0.236059030000 0.247940590000 1.012569770000 1.000000000000 C16 C 0.613758140000 0.251146510000 0.835557520000 1.000000000000 C17 C 0.417411440000 0.249059520000 0.899726270000 1.000000000000 C18 C 0.567637220000 0.249327230000 0.778669310000 1.000000000000 N1 N 0.782602010000 0.253181000000 0.733090050000 1.000000000000 N2 N 0.747695980000 0.249522400000 0.663995200000 1.000000000000 N3 N 0.195506170000 0.247788830000 1.013739560000 1.000000000000 N4 N 0.277187710000 0.246954150000 1.066316350000 1.000000000000 H1 H 0.962502400000 0.249437010000 0.458930580000 1.000000000000 H2 H 0.632753130000 0.249421730000 0.897883080000 1.000000000000 H3 H 0.632085450000 0.248488110000 0.668063990000 1.000000000000 H4 H 0.320699790000 0.245916960000 1.087812300000 1.000000000000 H5 H -0.024438540000 0.244948790000 1.246211040000 1.000000000000 H6 H -0.057209710000 0.245858520000 1.219306170000 1.000000000000 H7 H 0.917839700000 0.254054810000 0.676366770000 1.000000000000 H8 H 1.020967890000 0.249733630000 0.467526020000 1.000000000000 H9 H 0.737169930000 0.253165150000 0.713372020000 1.000000000000 H10 H 0.296706130000 0.247969370000 0.907351040000 1.000000000000 #END data_mol6_opt_14-QR-14-2948-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9918 _cell_length_b 31.9156 _cell_length_c 10.9763 _cell_angle_alpha 90.0 _cell_angle_beta 109.6942 _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 0.449570510000 0.381640000000 0.521954750000 1.000000000000 C2 C -0.209394510000 0.260163640000 -0.293417850000 1.000000000000 C3 C 0.597609160000 0.417700650000 0.494376400000 1.000000000000 C4 C -0.051439950000 0.297444550000 -0.302693450000 1.000000000000 C5 C 0.515082990000 0.422615060000 -0.103076170000 1.000000000000 C6 C 0.642750520000 0.448620530000 -0.000600730000 1.000000000000 C7 C -0.240601010000 0.248352770000 -0.172463580000 1.000000000000 C8 C 0.308506290000 0.352558270000 0.420995290000 1.000000000000 C9 C 0.157774760000 0.333528640000 0.036772180000 1.000000000000 C10 C 0.752028670000 0.460840730000 0.333303170000 1.000000000000 C11 C 0.602497420000 0.424166990000 0.367953430000 1.000000000000 C12 C 0.321473330000 0.371894920000 0.032821560000 1.000000000000 C13 C 0.351004820000 0.383605610000 -0.090673690000 1.000000000000 C14 C 0.076908950000 0.323261910000 -0.190766180000 1.000000000000 C15 C 0.619503030000 0.438227940000 0.123498640000 1.000000000000 C16 C 0.032539630000 0.308492720000 -0.074179480000 1.000000000000 C17 C 0.461507660000 0.400323060000 0.142789500000 1.000000000000 C18 C 0.453469710000 0.393063430000 0.271890760000 1.000000000000 N1 N -0.126882760000 0.270979620000 -0.066931880000 1.000000000000 N2 N 0.309051190000 0.357692930000 0.301925450000 1.000000000000 N3 N 0.761442640000 0.467798180000 0.217821190000 1.000000000000 N4 N 0.232940430000 0.360037570000 -0.197255580000 1.000000000000 H1 H 0.439680010000 0.375304380000 0.617606880000 1.000000000000 H2 H -0.311211710000 0.239449880000 -0.375948030000 1.000000000000 H3 H 0.710949620000 0.441320280000 0.567868330000 1.000000000000 H4 H -0.019227930000 0.308310450000 -0.391623970000 1.000000000000 H5 H 0.530366140000 0.429898610000 -0.197405690000 1.000000000000 H6 H 0.767688160000 0.478254140000 -0.007102700000 1.000000000000 H7 H -0.366336260000 0.218679040000 -0.164978540000 1.000000000000 H8 H 0.189391590000 0.323665480000 0.439465390000 1.000000000000 H9 H 0.125241470000 0.322544800000 0.124929380000 1.000000000000 H10 H 0.866154250000 0.484675900000 0.406610690000 1.000000000000 #END data_mol6_opt_15-QR-15-6406-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.5834 _cell_length_b 3.6364 _cell_length_c 22.2801 _cell_angle_alpha 90.0 _cell_angle_beta 102.22630000000001 _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 0.268250070000 0.343632200000 0.129250460000 1.000000000000 C2 C 0.061100930000 1.102330330000 -0.200653140000 1.000000000000 C3 C 0.243404970000 0.300712100000 0.171447820000 1.000000000000 C4 C 0.041529970000 1.046262640000 -0.152911970000 1.000000000000 C5 C 0.049847700000 0.698065610000 0.054662770000 1.000000000000 C6 C 0.071133500000 0.583786300000 0.110325210000 1.000000000000 C7 C 0.105150610000 1.038573380000 -0.191565780000 1.000000000000 C8 C 0.248834200000 0.461601010000 0.069758070000 1.000000000000 C9 C 0.134317100000 0.751932160000 -0.035150220000 1.000000000000 C10 C 0.172671200000 0.335895150000 0.195445580000 1.000000000000 C11 C 0.200057280000 0.374958200000 0.153882760000 1.000000000000 C12 C 0.115963290000 0.690586340000 0.015152000000 1.000000000000 C13 C 0.071168180000 0.755537230000 0.005332350000 1.000000000000 C14 C 0.065931540000 0.925750070000 -0.095562960000 1.000000000000 C15 C 0.115519270000 0.516686630000 0.122074810000 1.000000000000 C16 C 0.109891900000 0.870128560000 -0.091293900000 1.000000000000 C17 C 0.138549570000 0.567774110000 0.075652450000 1.000000000000 C18 C 0.183114840000 0.492847360000 0.092693600000 1.000000000000 N1 N 0.128920300000 0.927855110000 -0.139774260000 1.000000000000 N2 N 0.208432310000 0.533153980000 0.051944710000 1.000000000000 N3 N 0.132593710000 0.402349670000 0.180841820000 1.000000000000 N4 N 0.047485200000 0.868425210000 -0.047942110000 1.000000000000 H1 H 0.301690160000 0.289858110000 0.140616650000 1.000000000000 H2 H 0.043855100000 1.193996510000 -0.245173650000 1.000000000000 H3 H 0.256442560000 0.210886320000 0.218033260000 1.000000000000 H4 H 0.008173370000 1.089427190000 -0.156693590000 1.000000000000 H5 H 0.016376410000 0.750315160000 0.044934240000 1.000000000000 H6 H 0.055878770000 0.537963200000 0.148382410000 1.000000000000 H7 H 0.120761680000 1.083105890000 -0.229546940000 1.000000000000 H8 H 0.267575460000 0.498561240000 0.035211450000 1.000000000000 H9 H 0.167469110000 0.709765260000 -0.031656040000 1.000000000000 H10 H 0.185556860000 0.245742590000 0.242270320000 1.000000000000 #END data_mol6_opt_19-QR-19-37-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3388 _cell_length_b 3.8237 _cell_length_c 11.6331 _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 0.737305250000 0.789354460000 0.253919960000 1.000000000000 C2 C 0.924332360000 0.623940450000 -0.387476670000 1.000000000000 C3 C 0.766318060000 0.640291130000 0.332542300000 1.000000000000 C4 C 0.948309070000 0.482400440000 -0.298178150000 1.000000000000 C5 C 0.956424190000 0.181486180000 0.097184770000 1.000000000000 C6 C 0.938977780000 0.164632370000 0.204593870000 1.000000000000 C7 C 0.879719110000 0.757586820000 -0.366895190000 1.000000000000 C8 C 0.752533630000 0.818953720000 0.139440050000 1.000000000000 C9 C 0.862228120000 0.606854840000 -0.067431700000 1.000000000000 C10 C 0.841181740000 0.367911980000 0.373499040000 1.000000000000 C11 C 0.809604280000 0.524509050000 0.296273640000 1.000000000000 C12 C 0.885150070000 0.465142060000 0.026790380000 1.000000000000 C13 C 0.930496510000 0.330818730000 0.004883550000 1.000000000000 C14 C 0.927791460000 0.473361500000 -0.187325480000 1.000000000000 C15 C 0.894191410000 0.294080900000 0.230058820000 1.000000000000 C16 C 0.882878020000 0.614206060000 -0.175938480000 1.000000000000 C17 C 0.866729510000 0.444340440000 0.143376830000 1.000000000000 C18 C 0.822153340000 0.565192850000 0.178767710000 1.000000000000 N1 N 0.859404910000 0.755215100000 -0.266660990000 1.000000000000 N2 N 0.792762430000 0.713326260000 0.102894300000 1.000000000000 N3 N 0.881319520000 0.257884740000 0.343006560000 1.000000000000 N4 N 0.950606920000 0.335956640000 -0.098141140000 1.000000000000 H1 H 0.703739020000 0.882185560000 0.277754990000 1.000000000000 H2 H 0.938513310000 0.636664970000 -0.473404810000 1.000000000000 H3 H 0.756618800000 0.609717780000 0.422001980000 1.000000000000 H4 H 0.982343070000 0.376328850000 -0.307860770000 1.000000000000 H5 H 0.990120890000 0.085057710000 0.076296270000 1.000000000000 H6 H 0.957756560000 0.053565760000 0.275915100000 1.000000000000 H7 H 0.860602590000 0.870351140000 -0.437930760000 1.000000000000 H8 H 0.730425890000 0.935578880000 0.074946000000 1.000000000000 H9 H 0.828372640000 0.712451830000 -0.058355730000 1.000000000000 H10 H 0.831661210000 0.336533280000 0.463417940000 1.000000000000 #END data_mol6_opt_33-QR-33-854-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.6373 _cell_length_b 19.4968 _cell_length_c 4.0732 _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 0.072369410000 0.873760510000 0.235919100000 1.000000000000 C2 C -0.404039910000 1.106723390000 0.641416080000 1.000000000000 C3 C 0.041294000000 0.821393310000 0.049552590000 1.000000000000 C4 C -0.424010190000 1.051139680000 0.454104050000 1.000000000000 C5 C -0.342976460000 0.850887750000 -0.120269050000 1.000000000000 C6 C -0.287033560000 0.805615060000 -0.225014370000 1.000000000000 C7 C -0.322012180000 1.117308960000 0.728784320000 1.000000000000 C8 C 0.018603720000 0.923653810000 0.356090480000 1.000000000000 C9 C -0.219902390000 0.976484930000 0.355865270000 1.000000000000 C10 C -0.077816990000 0.766733800000 -0.204785560000 1.000000000000 C11 C -0.041974810000 0.819603150000 -0.013695260000 1.000000000000 C12 C -0.236890220000 0.918908820000 0.164537760000 1.000000000000 C13 C -0.320426730000 0.908762540000 0.076700410000 1.000000000000 C14 C -0.361931430000 1.005591410000 0.352527600000 1.000000000000 C15 C -0.203659860000 0.813650820000 -0.143340530000 1.000000000000 C16 C -0.281611160000 1.020861120000 0.453627650000 1.000000000000 C17 C -0.177132750000 0.869410080000 0.049892340000 1.000000000000 C18 C -0.091829310000 0.872265450000 0.117635430000 1.000000000000 N1 N -0.262839410000 1.076939800000 0.641545640000 1.000000000000 N2 N -0.059465270000 0.923402140000 0.301277930000 1.000000000000 N3 N -0.154319800000 0.763442150000 -0.267580320000 1.000000000000 N4 N -0.379903980000 0.950636440000 0.168296780000 1.000000000000 H1 H 0.135915680000 0.877291270000 0.290929530000 1.000000000000 H2 H -0.449182700000 1.142835040000 0.724639190000 1.000000000000 H3 H 0.079492960000 0.781356210000 -0.050012890000 1.000000000000 H4 H -0.485134590000 1.040081560000 0.379005250000 1.000000000000 H5 H -0.406142700000 0.845666930000 -0.179185280000 1.000000000000 H6 H -0.302273800000 0.761504430000 -0.374022940000 1.000000000000 H7 H -0.306048590000 1.161549240000 0.877887570000 1.000000000000 H8 H 0.041168430000 0.965815170000 0.504584410000 1.000000000000 H9 H -0.159260090000 0.987716680000 0.431498470000 1.000000000000 H10 H -0.039806730000 0.726400610000 -0.305511310000 1.000000000000 #END data_mol6_opt_14-QR-14-1651-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.2615 _cell_length_b 3.7169 _cell_length_c 22.833 _cell_angle_alpha 90.0 _cell_angle_beta 86.1024 _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 0.535720960000 0.276805300000 0.871382820000 1.000000000000 C2 C 0.130402220000 0.441392320000 1.192346930000 1.000000000000 C3 C 0.483754410000 0.408629510000 0.829515730000 1.000000000000 C4 C 0.088711960000 0.563812730000 1.145139960000 1.000000000000 C5 C 0.096958930000 0.823117280000 0.941266550000 1.000000000000 C6 C 0.137787910000 0.836624870000 0.886884530000 1.000000000000 C7 C 0.219358570000 0.324805270000 1.184071780000 1.000000000000 C8 C 0.498895810000 0.253012240000 0.929548320000 1.000000000000 C9 C 0.271886570000 0.452122520000 1.030805920000 1.000000000000 C10 C 0.339757530000 0.652216010000 0.804807930000 1.000000000000 C11 C 0.396850780000 0.513816540000 0.846089250000 1.000000000000 C12 C 0.232530860000 0.574255660000 0.981104500000 1.000000000000 C13 C 0.142182440000 0.692747160000 0.990074150000 1.000000000000 C14 C 0.135791790000 0.570516800000 1.089146500000 1.000000000000 C15 C 0.227167080000 0.721492440000 0.876021390000 1.000000000000 C16 C 0.224749040000 0.447460410000 1.085608130000 1.000000000000 C17 C 0.275709010000 0.589859780000 0.922000970000 1.000000000000 C18 C 0.365123460000 0.480551120000 0.905957340000 1.000000000000 N1 N 0.265385880000 0.325750020000 1.133530920000 1.000000000000 N2 N 0.417958090000 0.349082390000 0.946412630000 1.000000000000 N3 N 0.259290280000 0.751284520000 0.818531330000 1.000000000000 N4 N 0.096409320000 0.689657310000 1.042071040000 1.000000000000 H1 H 0.602859400000 0.192731230000 0.860742800000 1.000000000000 H2 H 0.097296360000 0.431220450000 1.235840320000 1.000000000000 H3 H 0.508182090000 0.433478540000 0.783939510000 1.000000000000 H4 H 0.021226830000 0.656380900000 1.148359050000 1.000000000000 H5 H 0.029569240000 0.908550220000 0.950315560000 1.000000000000 H6 H 0.105336710000 0.933845960000 0.849245720000 1.000000000000 H7 H 0.252612180000 0.227315310000 1.221628100000 1.000000000000 H8 H 0.538192190000 0.149732390000 0.963801520000 1.000000000000 H9 H 0.338936350000 0.359498650000 1.027871400000 1.000000000000 H10 H 0.363878460000 0.677928080000 0.758992500000 1.000000000000 #END data_mol6_opt_15-QR-15-10322-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 36.1337 _cell_length_b 3.6245 _cell_length_c 22.3475 _cell_angle_alpha 90.0 _cell_angle_beta 63.068200000000004 _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 0.231214240000 1.184551920000 0.389398040000 1.000000000000 C2 C 0.435273940000 1.430857450000 -0.050632060000 1.000000000000 C3 C 0.256348450000 1.081503250000 0.417727720000 1.000000000000 C4 C 0.455197590000 1.324870720000 -0.014057970000 1.000000000000 C5 C 0.448574530000 0.999389120000 0.196325910000 1.000000000000 C6 C 0.427778150000 0.939376290000 0.263186140000 1.000000000000 C7 C 0.391375570000 1.479624210000 -0.017427970000 1.000000000000 C8 C 0.250110390000 1.253913430000 0.319808670000 1.000000000000 C9 C 0.363532750000 1.266376610000 0.153582380000 1.000000000000 C10 C 0.327129260000 0.944090530000 0.403026260000 1.000000000000 C11 C 0.299463710000 1.049772070000 0.376721280000 1.000000000000 C12 C 0.382263480000 1.157759420000 0.193342690000 1.000000000000 C13 C 0.426895600000 1.109829630000 0.159073330000 1.000000000000 C14 C 0.431304480000 1.266626850000 0.056187440000 1.000000000000 C15 C 0.383573190000 0.983101070000 0.299097890000 1.000000000000 C16 C 0.387457170000 1.322952190000 0.084550780000 1.000000000000 C17 C 0.360212410000 1.091050910000 0.265645520000 1.000000000000 C18 C 0.315876490000 1.125550260000 0.306816790000 1.000000000000 N1 N 0.368068340000 1.429489180000 0.046958530000 1.000000000000 N2 N 0.290283950000 1.226684940000 0.280159370000 1.000000000000 N3 N 0.367007670000 0.911674350000 0.366694960000 1.000000000000 N4 N 0.450103420000 1.162636030000 0.093277250000 1.000000000000 H1 H 0.197935450000 1.212637680000 0.418871780000 1.000000000000 H2 H 0.452128010000 1.478524360000 -0.104231620000 1.000000000000 H3 H 0.243714770000 1.023939930000 0.471017750000 1.000000000000 H4 H 0.488464400000 1.282949000000 -0.036123700000 1.000000000000 H5 H 0.481903690000 0.967625930000 0.168364450000 1.000000000000 H6 H 0.443310670000 0.856034720000 0.292594630000 1.000000000000 H7 H 0.375483820000 1.564026500000 -0.046500100000 1.000000000000 H8 H 0.231129860000 1.335931650000 0.295733170000 1.000000000000 H9 H 0.330469440000 1.308208650000 0.175225270000 1.000000000000 H10 H 0.314648610000 0.886010120000 0.456478990000 1.000000000000 #END data_mol6_opt_15-QR-15-10051-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.9643 _cell_length_b 15.473 _cell_length_c 17.1621 _cell_angle_alpha 90.0 _cell_angle_beta 56.06060000000001 _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 0.170078530000 0.866108750000 0.658759330000 1.000000000000 C2 C 0.496780470000 0.654635220000 1.001223640000 1.000000000000 C3 C 0.178536010000 0.952722290000 0.672238310000 1.000000000000 C4 C 0.497561220000 0.742654750000 1.007299220000 1.000000000000 C5 C 0.411259940000 1.017252820000 0.928090830000 1.000000000000 C6 C 0.369706450000 1.068817570000 0.885396390000 1.000000000000 C7 C 0.450961270000 0.616085270000 0.948434010000 1.000000000000 C8 C 0.211418390000 0.807157080000 0.700515590000 1.000000000000 C9 C 0.363555150000 0.796444590000 0.863169840000 1.000000000000 C10 C 0.238765110000 1.067653710000 0.743040130000 1.000000000000 C11 C 0.227622680000 0.978967500000 0.726479120000 1.000000000000 C12 C 0.362124550000 0.886550360000 0.867070180000 1.000000000000 C13 C 0.409177450000 0.924997960000 0.920751900000 1.000000000000 C14 C 0.452378600000 0.792922840000 0.960515240000 1.000000000000 C15 C 0.322160830000 1.033461730000 0.831657050000 1.000000000000 C16 C 0.408414130000 0.747871130000 0.909486780000 1.000000000000 C17 C 0.317259760000 0.943197610000 0.821471750000 1.000000000000 C18 C 0.267252230000 0.914833830000 0.765989060000 1.000000000000 N1 N 0.408477980000 0.659474330000 0.904236790000 1.000000000000 N2 N 0.257713800000 0.829644360000 0.751554800000 1.000000000000 N3 N 0.283392130000 1.094137580000 0.792752240000 1.000000000000 N4 N 0.452181690000 0.879484960000 0.965313270000 1.000000000000 H1 H 0.133053680000 0.842874370000 0.617635320000 1.000000000000 H2 H 0.530223820000 0.613646980000 1.035625210000 1.000000000000 H3 H 0.148207610000 1.001385240000 0.642020620000 1.000000000000 H4 H 0.531104050000 0.776093540000 1.046218910000 1.000000000000 H5 H 0.447374360000 1.042715420000 0.968962410000 1.000000000000 H6 H 0.370210700000 1.138615520000 0.889672990000 1.000000000000 H7 H 0.450308470000 0.546013720000 0.943547600000 1.000000000000 H8 H 0.206020030000 0.738096530000 0.691296860000 1.000000000000 H9 H 0.330230480000 0.762835450000 0.824648900000 1.000000000000 H10 H 0.208522940000 1.116824890000 0.712888750000 1.000000000000 #END data_mol6_opt_14-QR-14-2987-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.6565 _cell_length_b 14.4767 _cell_length_c 24.5515 _cell_angle_alpha 90.0 _cell_angle_beta 86.8905 _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 0.978723270000 0.900396690000 0.333552470000 1.000000000000 C2 C 1.783351110000 0.633415620000 0.004754610000 1.000000000000 C3 C 1.041252330000 0.991117450000 0.319601430000 1.000000000000 C4 C 1.828005240000 0.726552290000 -0.001697740000 1.000000000000 C5 C 1.715463160000 1.028953190000 0.072078460000 1.000000000000 C6 C 1.623095150000 1.089099210000 0.112639530000 1.000000000000 C7 C 1.635297880000 0.598674350000 0.055611400000 1.000000000000 C8 C 1.066072560000 0.832479740000 0.293830430000 1.000000000000 C9 C 1.476585470000 0.801321160000 0.136182950000 1.000000000000 C10 C 1.259144230000 1.105086680000 0.249918110000 1.000000000000 C11 C 1.188030370000 1.012527450000 0.266837200000 1.000000000000 C12 C 1.516443620000 0.896948550000 0.131858910000 1.000000000000 C13 C 1.666447760000 0.931462100000 0.079951510000 1.000000000000 C14 C 1.724717880000 0.785808740000 0.042785750000 1.000000000000 C15 C 1.474162490000 1.057896990000 0.164708690000 1.000000000000 C16 C 1.579097670000 0.743923410000 0.092045100000 1.000000000000 C17 C 1.418601840000 0.962875820000 0.175355420000 1.000000000000 C18 C 1.267874210000 0.939353930000 0.229281610000 1.000000000000 N1 N 1.536380940000 0.650282790000 0.097673740000 1.000000000000 N2 N 1.203466300000 0.850270750000 0.244202400000 1.000000000000 N3 N 1.394636570000 1.127306560000 0.201650130000 1.000000000000 N4 N 1.765541380000 0.877542650000 0.037519600000 1.000000000000 H1 H 0.866328970000 0.880606180000 0.373575200000 1.000000000000 H2 H 1.857969390000 0.585550420000 -0.027927890000 1.000000000000 H3 H 0.980087680000 1.046669490000 0.348345980000 1.000000000000 H4 H 1.938793640000 0.757515770000 -0.039243340000 1.000000000000 H5 H 1.828351480000 1.051165090000 0.032545200000 1.000000000000 H6 H 1.656846540000 1.163010500000 0.107864990000 1.000000000000 H7 H 1.599611870000 0.524534730000 0.060789180000 1.000000000000 H8 H 1.020163930000 0.759960950000 0.303509070000 1.000000000000 H9 H 1.366872930000 0.770131890000 0.173419400000 1.000000000000 H10 H 1.198278990000 1.161171370000 0.278570430000 1.000000000000 #END data_mol6_opt_19-QR-19-3216-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.6846 _cell_length_b 16.8402 _cell_length_c 3.8221 _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 0.137122240000 0.904941530000 0.561530550000 1.000000000000 C2 C 0.267179720000 1.395589830000 1.416332290000 1.000000000000 C3 C 0.072084220000 0.912266590000 0.626122820000 1.000000000000 C4 C 0.201719720000 1.392179360000 1.461835960000 1.000000000000 C5 C 0.004878120000 1.250011720000 1.337853680000 1.000000000000 C6 C -0.029981590000 1.185900710000 1.239311080000 1.000000000000 C7 C 0.299626980000 1.329803810000 1.260684530000 1.000000000000 C8 C 0.177492000000 0.968930900000 0.654961260000 1.000000000000 C9 C 0.172881420000 1.191420680000 1.089574990000 1.000000000000 C10 C -0.018271480000 0.993702040000 0.854542370000 1.000000000000 C11 C 0.048529480000 0.982512590000 0.780921790000 1.000000000000 C12 C 0.106052970000 1.184729220000 1.129947820000 1.000000000000 C13 C 0.073586420000 1.252016930000 1.287744460000 1.000000000000 C14 C 0.168125030000 1.322757790000 1.351787040000 1.000000000000 C15 C 0.000224170000 1.117938990000 1.082531280000 1.000000000000 C16 C 0.205247210000 1.260125500000 1.198812650000 1.000000000000 C17 C 0.067685350000 1.115772590000 1.025444670000 1.000000000000 C18 C 0.092892170000 1.044202000000 0.866533060000 1.000000000000 N1 N 0.270918620000 1.264745960000 1.155377900000 1.000000000000 N2 N 0.156959590000 1.035312040000 0.799901040000 1.000000000000 N3 N -0.041638860000 1.057603580000 0.997347000000 1.000000000000 N4 N 0.103830790000 1.317895650000 1.393293520000 1.000000000000 H1 H 0.157443630000 0.852129510000 0.443057970000 1.000000000000 H2 H 0.294854860000 1.447168330000 1.495924200000 1.000000000000 H3 H 0.038443740000 0.865108830000 0.560540660000 1.000000000000 H4 H 0.174090170000 1.440043650000 1.578227310000 1.000000000000 H5 H -0.017032690000 1.301802120000 1.456690170000 1.000000000000 H6 H -0.081874270000 1.182731070000 1.273720490000 1.000000000000 H7 H 0.351741940000 1.332461770000 1.224317360000 1.000000000000 H8 H 0.229237050000 0.965113030000 0.607620870000 1.000000000000 H9 H 0.200616800000 1.144007850000 0.974291700000 1.000000000000 H10 H -0.052295820000 0.946603590000 0.789277860000 1.000000000000 #END data_mol6_opt_14-QR-14-220-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0707 _cell_length_b 5.2953 _cell_length_c 51.6408 _cell_angle_alpha 90.0 _cell_angle_beta 32.0176 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.955030850000 0.195793760000 0.692301570000 1.000000000000 C2 C 0.409435970000 -1.138034060000 0.668534360000 1.000000000000 C3 C 1.234806650000 0.188897420000 0.645353570000 1.000000000000 C4 C 0.691020580000 -1.117157770000 0.623795420000 1.000000000000 C5 C 1.533371300000 -0.700085810000 0.519968720000 1.000000000000 C6 C 1.681328740000 -0.521902390000 0.510645040000 1.000000000000 C7 C 0.267677430000 -0.967352940000 0.706417940000 1.000000000000 C8 C 0.783265600000 0.017249830000 0.705485300000 1.000000000000 C9 C 0.808765330000 -0.573835880000 0.650470560000 1.000000000000 C10 C 1.625433650000 -0.010679580000 0.563538280000 1.000000000000 C11 C 1.337946450000 0.006268160000 0.612612120000 1.000000000000 C12 C 1.096181050000 -0.544069140000 0.605544010000 1.000000000000 C13 C 1.237910170000 -0.718252500000 0.567295770000 1.000000000000 C14 C 0.833358130000 -0.924939500000 0.616587820000 1.000000000000 C15 C 1.549412180000 -0.345848200000 0.547478690000 1.000000000000 C16 C 0.671619490000 -0.763672360000 0.656989440000 1.000000000000 C17 C 1.259232520000 -0.352761190000 0.594909870000 1.000000000000 C18 C 1.148905140000 -0.166759390000 0.629108460000 1.000000000000 N1 N 0.389135290000 -0.787738640000 0.701593470000 1.000000000000 N2 N 0.873308420000 -0.155662840000 0.675746160000 1.000000000000 N3 N 1.727692010000 -0.176743690000 0.532405380000 1.000000000000 N4 N 1.109839510000 -0.900248830000 0.572997290000 1.000000000000 H1 H 0.866244550000 0.332634130000 0.718734340000 1.000000000000 H2 H 0.291997650000 -1.281330490000 0.675778010000 1.000000000000 H3 H 1.378161790000 0.321067450000 0.632932540000 1.000000000000 H4 H 0.811455070000 -1.240580880000 0.593434700000 1.000000000000 H5 H 1.629180270000 -0.834601940000 0.492670420000 1.000000000000 H6 H 1.904392090000 -0.503633000000 0.475285720000 1.000000000000 H7 H 0.043491120000 -0.983802510000 0.742049410000 1.000000000000 H8 H 0.560754140000 0.017290120000 0.742369970000 1.000000000000 H9 H 0.687948730000 -0.451833610000 0.680800420000 1.000000000000 H10 H 1.770422030000 0.121466770000 0.550836230000 1.000000000000 #END data_mol6_opt_15-QR-15-239-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 43.2413 _cell_length_b 3.6442 _cell_length_c 22.0966 _cell_angle_alpha 90.0 _cell_angle_beta 48.3464 _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 0.268566690000 0.650582260000 0.353068350000 1.000000000000 C2 C 0.061442890000 -0.104860480000 0.885647500000 1.000000000000 C3 C 0.244566840000 0.696801920000 0.333557350000 1.000000000000 C4 C 0.042686020000 -0.045674450000 0.855488960000 1.000000000000 C5 C 0.053003970000 0.309307000000 0.635920710000 1.000000000000 C6 C 0.074511840000 0.424024590000 0.559000450000 1.000000000000 C7 C 0.104859980000 -0.043973760000 0.834673550000 1.000000000000 C8 C 0.248858860000 0.531902190000 0.432124140000 1.000000000000 C9 C 0.135155360000 0.246122170000 0.647539700000 1.000000000000 C10 C 0.175249280000 0.667592040000 0.376054790000 1.000000000000 C11 C 0.201754770000 0.625067790000 0.392512860000 1.000000000000 C12 C 0.117621760000 0.310589780000 0.613616860000 1.000000000000 C13 C 0.073464610000 0.248535270000 0.666043500000 1.000000000000 C14 C 0.067275670000 0.075110500000 0.773898670000 1.000000000000 C15 C 0.118285870000 0.488327440000 0.504993050000 1.000000000000 C16 C 0.110555170000 0.127697160000 0.727923140000 1.000000000000 C17 C 0.140457880000 0.433919980000 0.530531210000 1.000000000000 C18 C 0.184462200000 0.506227440000 0.470957240000 1.000000000000 N1 N 0.128770920000 0.066864990000 0.759349280000 1.000000000000 N2 N 0.208941350000 0.462639160000 0.488543750000 1.000000000000 N3 N 0.135683510000 0.603519260000 0.428893940000 1.000000000000 N4 N 0.049623780000 0.135467420000 0.742798040000 1.000000000000 H1 H 0.301571130000 0.702340630000 0.309815310000 1.000000000000 H2 H 0.044023070000 -0.196861200000 0.947379720000 1.000000000000 H3 H 0.257868650000 0.787341990000 0.273703570000 1.000000000000 H4 H 0.009840410000 -0.086555330000 0.890927690000 1.000000000000 H5 H 0.019984870000 0.259136130000 0.677533000000 1.000000000000 H6 H 0.059900890000 0.472306760000 0.534631460000 1.000000000000 H7 H 0.119822730000 -0.090990130000 0.858627680000 1.000000000000 H8 H 0.266934460000 0.492356690000 0.449611760000 1.000000000000 H9 H 0.167796570000 0.286010660000 0.612587780000 1.000000000000 H10 H 0.188404230000 0.758478190000 0.316100810000 1.000000000000 #END data_mol6_opt_4-QR-4-2914-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8018 _cell_length_b 11.3773 _cell_length_c 18.7945 _cell_angle_alpha 90.0 _cell_angle_beta 54.56570000000001 _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 0.221202870000 0.860832710000 0.533217290000 1.000000000000 C2 C 1.191948730000 1.478034430000 0.138685300000 1.000000000000 C3 C 0.228523750000 0.774318620000 0.481418890000 1.000000000000 C4 C 1.176950990000 1.381640860000 0.097153900000 1.000000000000 C5 C 0.878145990000 0.975392600000 0.102374580000 1.000000000000 C6 C 0.749994790000 0.869138660000 0.141693330000 1.000000000000 C7 C 1.069317430000 1.466314120000 0.225819400000 1.000000000000 C8 C 0.350255570000 0.974788700000 0.497806030000 1.000000000000 C9 C 0.785626740000 1.163547680000 0.275358210000 1.000000000000 C10 C 0.377729400000 0.716760740000 0.339212020000 1.000000000000 C11 C 0.363185960000 0.802382310000 0.396030720000 1.000000000000 C12 C 0.763905260000 1.062335560000 0.236119640000 1.000000000000 C13 C 0.890172420000 1.075263010000 0.147506140000 1.000000000000 C14 C 1.038746160000 1.272506360000 0.142578100000 1.000000000000 C15 C 0.621650540000 0.852450190000 0.229411310000 1.000000000000 C16 C 0.922631270000 1.270256090000 0.229804820000 1.000000000000 C17 C 0.625245870000 0.946890580000 0.277797150000 1.000000000000 C18 C 0.488406210000 0.919996090000 0.365627990000 1.000000000000 N1 N 0.940122220000 1.368002140000 0.270290590000 1.000000000000 N2 N 0.477699370000 1.003775040000 0.418299220000 1.000000000000 N3 N 0.499585600000 0.739569490000 0.260197500000 1.000000000000 N4 N 1.021283240000 1.176473800000 0.103281540000 1.000000000000 H1 H 0.120304920000 0.843460290000 0.599205370000 1.000000000000 H2 H 1.294985620000 1.562991520000 0.106798480000 1.000000000000 H3 H 0.132764240000 0.684806830000 0.504845070000 1.000000000000 H4 H 1.265713580000 1.384424040000 0.031000140000 1.000000000000 H5 H 0.975872960000 0.989716700000 0.036284070000 1.000000000000 H6 H 0.737875130000 0.792232400000 0.109242700000 1.000000000000 H7 H 1.081171820000 1.543002940000 0.258940910000 1.000000000000 H8 H 0.348228770000 1.045402050000 0.537033590000 1.000000000000 H9 H 0.697476840000 1.161346240000 0.341133880000 1.000000000000 H10 H 0.282129610000 0.626742210000 0.362318330000 1.000000000000 #END data_mol6_opt_33-QR-33-533-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.2424 _cell_length_b 20.2779 _cell_length_c 3.6239 _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 0.105135690000 0.893318160000 0.336870580000 1.000000000000 C2 C -0.380681540000 0.988939580000 0.880364040000 1.000000000000 C3 C 0.101333410000 0.825949760000 0.370618160000 1.000000000000 C4 C -0.374031580000 0.921944740000 0.902835770000 1.000000000000 C5 C -0.225083500000 0.730756750000 0.806826510000 1.000000000000 C6 C -0.160659500000 0.699922900000 0.741949600000 1.000000000000 C7 C -0.318027150000 1.027395380000 0.785880570000 1.000000000000 C8 C 0.040568230000 0.929830570000 0.398858610000 1.000000000000 C9 C -0.176376830000 0.907915450000 0.667357280000 1.000000000000 C10 C 0.026469620000 0.726844290000 0.503582680000 1.000000000000 C11 C 0.033959580000 0.796324650000 0.464343890000 1.000000000000 C12 C -0.166459550000 0.839765730000 0.686591950000 1.000000000000 C13 C -0.230551360000 0.801186470000 0.782080050000 1.000000000000 C14 C -0.304480430000 0.892824050000 0.830860700000 1.000000000000 C15 C -0.095813550000 0.736223000000 0.647112380000 1.000000000000 C16 C -0.245151810000 0.935835160000 0.738556410000 1.000000000000 C17 C -0.097150010000 0.805691690000 0.617986540000 1.000000000000 C18 C -0.028558810000 0.837120210000 0.521762970000 1.000000000000 N1 N -0.252989800000 1.002955500000 0.717338740000 1.000000000000 N2 N -0.023187470000 0.903608710000 0.486760350000 1.000000000000 N3 N -0.034736390000 0.697894500000 0.590088640000 1.000000000000 N4 N -0.296463500000 0.827143170000 0.850853140000 1.000000000000 H1 H 0.155656280000 0.918275300000 0.265333110000 1.000000000000 H2 H -0.432493690000 1.013365400000 0.932727450000 1.000000000000 H3 H 0.149108270000 0.795042340000 0.326696210000 1.000000000000 H4 H -0.419411370000 0.889833930000 0.973153730000 1.000000000000 H5 H -0.274564340000 0.704228270000 0.878900510000 1.000000000000 H6 H -0.154906040000 0.646861540000 0.758417670000 1.000000000000 H7 H -0.323264520000 1.080737160000 0.767891110000 1.000000000000 H8 H 0.041625780000 0.983272020000 0.374579790000 1.000000000000 H9 H -0.131454330000 0.940095080000 0.597866630000 1.000000000000 H10 H 0.074209700000 0.695539520000 0.459781070000 1.000000000000 #END data_mol6_opt_15-QR-15-8538-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.2869 _cell_length_b 10.8943 _cell_length_c 13.5501 _cell_angle_alpha 90.0 _cell_angle_beta 97.1104 _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 0.030930320000 0.258783060000 0.383458520000 1.000000000000 C2 C -0.223049240000 -0.475465350000 0.268905570000 1.000000000000 C3 C 0.098380990000 0.210827570000 0.419741350000 1.000000000000 C4 C -0.152686600000 -0.506222740000 0.306684490000 1.000000000000 C5 C 0.090166670000 -0.381449740000 0.430287830000 1.000000000000 C6 C 0.142386160000 -0.295282630000 0.455225100000 1.000000000000 C7 C -0.241946110000 -0.349128620000 0.255373120000 1.000000000000 C8 C -0.027093650000 0.175943600000 0.355256400000 1.000000000000 C9 C -0.074530460000 -0.191823090000 0.338838900000 1.000000000000 C10 C 0.175296510000 0.027144790000 0.464205910000 1.000000000000 C11 C 0.106887810000 0.082441960000 0.427210300000 1.000000000000 C12 C -0.001947930000 -0.217973570000 0.377715490000 1.000000000000 C13 C 0.016651150000 -0.346678730000 0.390940800000 1.000000000000 C14 C -0.100552530000 -0.410606550000 0.331300090000 1.000000000000 C15 C 0.126324470000 -0.166799030000 0.443480030000 1.000000000000 C16 C -0.125171930000 -0.286889770000 0.314890330000 1.000000000000 C17 C 0.055110520000 -0.125888360000 0.405231390000 1.000000000000 C18 C 0.045170180000 0.005621140000 0.396873090000 1.000000000000 N1 N -0.196039070000 -0.257986340000 0.276860700000 1.000000000000 N2 N -0.020890840000 0.055576010000 0.361333620000 1.000000000000 N3 N 0.185076630000 -0.090783980000 0.472219480000 1.000000000000 N4 N -0.031075600000 -0.438298080000 0.368472770000 1.000000000000 H1 H 0.021759120000 0.356758070000 0.376344040000 1.000000000000 H2 H -0.264668280000 -0.544996420000 0.249059420000 1.000000000000 H3 H 0.145267650000 0.269692550000 0.442795800000 1.000000000000 H4 H -0.134661550000 -0.600368150000 0.318819870000 1.000000000000 H5 H 0.101218590000 -0.478779600000 0.438663520000 1.000000000000 H6 H 0.198309280000 -0.318795090000 0.485027850000 1.000000000000 H7 H -0.297949450000 -0.324543610000 0.225293780000 1.000000000000 H8 H -0.081238120000 0.210776510000 0.326255510000 1.000000000000 H9 H -0.092788500000 -0.098403930000 0.326681970000 1.000000000000 H10 H 0.222581760000 0.085713460000 0.487449960000 1.000000000000 #END