data_mol4_opt_14-QR-14-3255-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.5423 _cell_length_b 4.82 _cell_length_c 21.8766 _cell_angle_alpha 90.0 _cell_angle_beta 76.1988 _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 0.374362470000 0.539022560000 0.287163440000 1.000000000000 C2 C 0.292697520000 0.364791250000 0.317716850000 1.000000000000 C3 C -0.017269180000 -0.775026190000 0.143856700000 1.000000000000 C4 C 0.409415860000 0.531532870000 0.223101380000 1.000000000000 C5 C 0.248144720000 0.187397390000 0.283421690000 1.000000000000 C6 C 0.023929820000 -0.761131500000 0.080190130000 1.000000000000 C7 C 0.226058430000 -0.379358900000 -0.031494560000 1.000000000000 C8 C 0.347576310000 -0.023591050000 -0.017750210000 1.000000000000 C9 C 0.148362070000 -0.558970900000 -0.009675290000 1.000000000000 C10 C 0.389466160000 0.147887020000 0.017953890000 1.000000000000 C11 C 0.023916940000 -0.600013110000 0.182860650000 1.000000000000 C12 C 0.397363200000 0.333162930000 0.120368970000 1.000000000000 C13 C 0.237465770000 -0.007881060000 0.180803680000 1.000000000000 C14 C 0.265253460000 -0.205773170000 0.009994080000 1.000000000000 C15 C 0.104590970000 -0.576103850000 0.056023570000 1.000000000000 C16 C 0.364760650000 0.349330360000 0.185942540000 1.000000000000 C17 C 0.282433460000 0.173263630000 0.216574590000 1.000000000000 C18 C 0.352601410000 0.153496850000 0.084933940000 1.000000000000 C19 C 0.269509780000 -0.026063380000 0.115254200000 1.000000000000 C20 C 0.224860370000 -0.212277220000 0.075902720000 1.000000000000 C21 C 0.141729030000 -0.405260830000 0.099275260000 1.000000000000 N1 N 0.099041710000 -0.424935080000 0.161958570000 1.000000000000 H1 H 0.408744930000 0.678298590000 0.315070140000 1.000000000000 H2 H 0.265944790000 0.373545880000 0.368508270000 1.000000000000 H3 H -0.079160820000 -0.914802460000 0.163898030000 1.000000000000 H4 H 0.471702200000 0.664330050000 0.199676520000 1.000000000000 H5 H 0.185858400000 0.054167900000 0.306590860000 1.000000000000 H6 H -0.004456400000 -0.890971560000 0.047619260000 1.000000000000 H7 H 0.260272190000 -0.364246740000 -0.081536080000 1.000000000000 H8 H 0.375529300000 -0.027347700000 -0.068512180000 1.000000000000 H9 H 0.119001580000 -0.690335650000 -0.041526760000 1.000000000000 H10 H 0.451733750000 0.284667780000 -0.003480280000 1.000000000000 H11 H -0.006461370000 -0.604563500000 0.233588310000 1.000000000000 H12 H 0.459485480000 0.464651330000 0.096044770000 1.000000000000 H13 H 0.175788680000 -0.138415250000 0.204822020000 1.000000000000 #END data_mol4_opt_61-QR-61-546-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.5361 _cell_length_b 8.9251 _cell_length_c 15.3538 _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 0.759547800000 0.755734810000 0.857472380000 1.000000000000 C2 C 0.811298320000 0.709097320000 0.802218470000 1.000000000000 C3 C 1.110244060000 0.113715050000 0.931834290000 1.000000000000 C4 C 0.755277630000 0.703139910000 0.941013790000 1.000000000000 C5 C 0.857481460000 0.610997770000 0.831914340000 1.000000000000 C6 C 1.100962190000 0.070451860000 1.016740980000 1.000000000000 C7 C 0.985198830000 0.138918220000 1.196676080000 1.000000000000 C8 C 0.887303240000 0.293153990000 1.209454610000 1.000000000000 C9 C 1.037079450000 0.083133260000 1.152416990000 1.000000000000 C10 C 0.842700910000 0.389865680000 1.177387130000 1.000000000000 C11 C 1.065012590000 0.214419770000 0.895737610000 1.000000000000 C12 C 0.800661480000 0.543677690000 1.058836690000 1.000000000000 C13 C 0.901810130000 0.452784070000 0.949847950000 1.000000000000 C14 C 0.940615900000 0.240971060000 1.157190360000 1.000000000000 C15 C 1.047592070000 0.126716010000 1.064563050000 1.000000000000 C16 C 0.802543580000 0.600894450000 0.974057130000 1.000000000000 C17 C 0.854779720000 0.553562210000 0.918539590000 1.000000000000 C18 C 0.847400010000 0.443793860000 1.089834790000 1.000000000000 C19 C 0.900369600000 0.394719700000 1.034416980000 1.000000000000 C20 C 0.948424180000 0.289109860000 1.069990310000 1.000000000000 C21 C 1.003960930000 0.229031060000 1.022522940000 1.000000000000 N1 N 1.014733390000 0.269190080000 0.938406600000 1.000000000000 H1 H 0.723397720000 0.833519130000 0.832868910000 1.000000000000 H2 H 0.813889620000 0.751930190000 0.736226760000 1.000000000000 H3 H 1.150677120000 0.072565850000 0.893359810000 1.000000000000 H4 H 0.715845480000 0.738591010000 0.983309120000 1.000000000000 H5 H 0.897004480000 0.575172440000 0.789917410000 1.000000000000 H6 H 1.134141340000 -0.007079240000 1.048296370000 1.000000000000 H7 H 0.976536630000 0.106520260000 1.263768760000 1.000000000000 H8 H 0.883711380000 0.252529630000 1.275854220000 1.000000000000 H9 H 1.070751840000 0.005541900000 1.182894640000 1.000000000000 H10 H 0.802546820000 0.428547740000 1.217418160000 1.000000000000 H11 H 1.070542160000 0.251502400000 0.828650110000 1.000000000000 H12 H 0.761646200000 0.577965330000 1.102205290000 1.000000000000 H13 H 0.940582510000 0.418668030000 0.906965860000 1.000000000000 #END data_mol4_opt_14-QR-14-1526-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.7584 _cell_length_b 5.0948 _cell_length_c 18.7736 _cell_angle_alpha 90.0 _cell_angle_beta 93.8576 _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 0.857537530000 0.643803370000 0.627172150000 1.000000000000 C2 C 0.926608060000 0.466889670000 0.653144750000 1.000000000000 C3 C 0.881703320000 -0.665678710000 0.971050490000 1.000000000000 C4 C 0.773935530000 0.640426530000 0.654601850000 1.000000000000 C5 C 0.910317580000 0.290996980000 0.705904100000 1.000000000000 C6 C 0.795807190000 -0.647844650000 0.994536520000 1.000000000000 C7 C 0.586772060000 -0.257825760000 0.957673260000 1.000000000000 C8 C 0.546708810000 0.098441970000 0.874204660000 1.000000000000 C9 C 0.644781550000 -0.439449050000 0.987844980000 1.000000000000 C10 C 0.565677090000 0.268357650000 0.821967980000 1.000000000000 C11 C 0.904484260000 -0.492435040000 0.916740080000 1.000000000000 C12 C 0.670564730000 0.447864820000 0.739646630000 1.000000000000 C13 C 0.806439490000 0.101583010000 0.790025000000 1.000000000000 C14 C 0.613079640000 -0.086176600000 0.902678860000 1.000000000000 C15 C 0.733992870000 -0.460697140000 0.964373640000 1.000000000000 C16 C 0.754659620000 0.459885150000 0.709592440000 1.000000000000 C17 C 0.824109230000 0.281132410000 0.735901750000 1.000000000000 C18 C 0.653162860000 0.269756010000 0.793396620000 1.000000000000 C19 C 0.722614530000 0.087569470000 0.820389950000 1.000000000000 C20 C 0.701007760000 -0.096828610000 0.877030990000 1.000000000000 C21 C 0.763092820000 -0.291918290000 0.909281680000 1.000000000000 N1 N 0.848615270000 -0.315484760000 0.887433650000 1.000000000000 H1 H 0.871635260000 0.781834360000 0.585366540000 1.000000000000 H2 H 0.992424090000 0.472396590000 0.630771880000 1.000000000000 H3 H 0.930717500000 -0.807156200000 0.993057220000 1.000000000000 H4 H 0.721127640000 0.775270720000 0.634885860000 1.000000000000 H5 H 0.962854450000 0.155736410000 0.725813420000 1.000000000000 H6 H 0.774081320000 -0.776132800000 1.036275360000 1.000000000000 H7 H 0.518424360000 -0.239551040000 0.975020920000 1.000000000000 H8 H 0.480405540000 0.097851820000 0.895855270000 1.000000000000 H9 H 0.624255300000 -0.569313440000 1.029624700000 1.000000000000 H10 H 0.514996240000 0.407023770000 0.800766640000 1.000000000000 H11 H 0.971821020000 -0.500086970000 0.896552760000 1.000000000000 H12 H 0.616885700000 0.581417650000 0.720718050000 1.000000000000 H13 H 0.859597380000 -0.031005690000 0.808920490000 1.000000000000 #END data_mol4_opt_33-QR-33-2959-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.565 _cell_length_b 12.7269 _cell_length_c 5.3395 _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 0.000169410000 0.607562150000 0.482447530000 1.000000000000 C2 C -0.038694370000 0.664486080000 0.656004460000 1.000000000000 C3 C 0.096142600000 1.071131030000 1.770512460000 1.000000000000 C4 C 0.066506510000 0.615937490000 0.487929400000 1.000000000000 C5 C -0.010225950000 0.728375460000 0.830696330000 1.000000000000 C6 C 0.162826700000 1.072009420000 1.758411450000 1.000000000000 C7 C 0.294274900000 0.951034790000 1.384799580000 1.000000000000 C8 C 0.294409130000 0.827865740000 1.033533480000 1.000000000000 C9 C 0.264338610000 1.010667650000 1.561461870000 1.000000000000 C10 C 0.264260050000 0.765906350000 0.863920230000 1.000000000000 C11 C 0.062700730000 1.007656700000 1.597618140000 1.000000000000 C12 C 0.165299260000 0.693200080000 0.681854910000 1.000000000000 C13 C 0.088597510000 0.804597760000 1.020779510000 1.000000000000 C14 C 0.258189960000 0.887823800000 1.213404850000 1.000000000000 C15 C 0.195394120000 1.010696580000 1.577310760000 1.000000000000 C16 C 0.097755790000 0.681730750000 0.667387360000 1.000000000000 C17 C 0.058739810000 0.739281530000 0.842628290000 1.000000000000 C18 C 0.194857140000 0.757966470000 0.858892620000 1.000000000000 C19 C 0.156048860000 0.816773210000 1.036763330000 1.000000000000 C20 C 0.189429760000 0.884156330000 1.219683800000 1.000000000000 C21 C 0.157362540000 0.948263970000 1.408724830000 1.000000000000 N1 N 0.091469710000 0.949458940000 1.426415300000 1.000000000000 H1 H -0.023203500000 0.557310470000 0.345368790000 1.000000000000 H2 H -0.091174290000 0.656881760000 0.648841240000 1.000000000000 H3 H 0.069690480000 1.117295970000 1.907136470000 1.000000000000 H4 H 0.096267970000 0.572559510000 0.355739510000 1.000000000000 H5 H -0.039738460000 0.771925400000 0.963288970000 1.000000000000 H6 H 0.191419450000 1.119432200000 1.886505850000 1.000000000000 H7 H 0.346881690000 0.950317530000 1.370381170000 1.000000000000 H8 H 0.347014560000 0.833697960000 1.037270760000 1.000000000000 H9 H 0.292121570000 1.058548240000 1.691071150000 1.000000000000 H10 H 0.292089430000 0.720954890000 0.728595120000 1.000000000000 H11 H 0.009838860000 1.004728990000 1.600633440000 1.000000000000 H12 H 0.195926390000 0.650331740000 0.551477700000 1.000000000000 H13 H 0.058320870000 0.847159040000 1.150412170000 1.000000000000 #END data_mol4_opt_14-QR-14-4328-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.6243 _cell_length_b 4.3941 _cell_length_c 26.4933 _cell_angle_alpha 90.0 _cell_angle_beta 129.3526 _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 0.941686550000 0.691027740000 0.841890750000 1.000000000000 C2 C 1.030519540000 0.577236730000 0.845375810000 1.000000000000 C3 C 1.702377210000 0.968700760000 1.135124140000 1.000000000000 C4 C 0.961834050000 0.885751760000 0.888686900000 1.000000000000 C5 C 1.137290920000 0.661060720000 0.895591260000 1.000000000000 C6 C 1.711574090000 1.166714380000 1.178429600000 1.000000000000 C7 C 1.530308010000 1.557079720000 1.202478320000 1.000000000000 C8 C 1.330127340000 1.557425030000 1.141016660000 1.000000000000 C9 C 1.623762350000 1.468242740000 1.213033560000 1.000000000000 C10 C 1.226052450000 1.468147860000 1.090678580000 1.000000000000 C11 C 1.595554360000 0.869830940000 1.081915020000 1.000000000000 C12 C 1.097455930000 1.176359610000 0.990762250000 1.000000000000 C13 C 1.270957460000 0.951251500000 0.997159200000 1.000000000000 C14 C 1.423657600000 1.450460790000 1.147703170000 1.000000000000 C15 C 1.615982120000 1.263906250000 1.168734020000 1.000000000000 C16 C 1.072007290000 0.977802500000 0.941640930000 1.000000000000 C17 C 1.161799180000 0.863479900000 0.945340220000 1.000000000000 C18 C 1.205805500000 1.263467800000 1.042116990000 1.000000000000 C19 C 1.297383440000 1.149232870000 1.046569810000 1.000000000000 C20 C 1.410202730000 1.247260890000 1.101683480000 1.000000000000 C21 C 1.510420290000 1.151602270000 1.113097830000 1.000000000000 N1 N 1.504639410000 0.955851770000 1.071335860000 1.000000000000 H1 H 0.857625600000 0.622246340000 0.801764280000 1.000000000000 H2 H 1.012979080000 0.423167210000 0.807865640000 1.000000000000 H3 H 1.774078930000 0.889696040000 1.141181860000 1.000000000000 H4 H 0.894187630000 0.972955220000 0.886125820000 1.000000000000 H5 H 1.205235650000 0.574577250000 0.898398040000 1.000000000000 H6 H 1.791714870000 1.251126520000 1.220499820000 1.000000000000 H7 H 1.535008880000 1.712794190000 1.235929960000 1.000000000000 H8 H 1.345312590000 1.712833640000 1.177735860000 1.000000000000 H9 H 1.704562780000 1.550269160000 1.254812260000 1.000000000000 H10 H 1.155909860000 1.550156060000 1.086097000000 1.000000000000 H11 H 1.584570870000 0.712735290000 1.046469070000 1.000000000000 H12 H 1.030908050000 1.266454530000 0.989016900000 1.000000000000 H13 H 1.337111190000 0.862318590000 0.998978150000 1.000000000000 #END data_mol4_opt_33-QR-33-707-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.571 _cell_length_b 12.8428 _cell_length_c 5.293 _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 0.999759450000 0.608111750000 0.279191120000 1.000000000000 C2 C 0.960943400000 0.666383790000 0.107614160000 1.000000000000 C3 C 1.096326530000 1.070659610000 -1.012856700000 1.000000000000 C4 C 1.066115450000 0.615342420000 0.272021860000 1.000000000000 C5 C 0.989477810000 0.730426580000 -0.066867760000 1.000000000000 C6 C 1.162971100000 1.071921190000 -0.999281220000 1.000000000000 C7 C 1.294210990000 0.950786540000 -0.623856330000 1.000000000000 C8 C 1.294216350000 0.826634320000 -0.273817440000 1.000000000000 C9 C 1.264354560000 1.010748360000 -0.800537280000 1.000000000000 C10 C 1.264014630000 0.764202610000 -0.105093250000 1.000000000000 C11 C 1.062828310000 1.006812450000 -0.840673920000 1.000000000000 C12 C 1.164991080000 0.691828860000 0.077067360000 1.000000000000 C13 C 1.088394340000 0.805508680000 -0.258714430000 1.000000000000 C14 C 1.258069390000 0.887259400000 -0.453087060000 1.000000000000 C15 C 1.195443250000 1.010661120000 -0.817346310000 1.000000000000 C16 C 1.097431730000 0.681297840000 0.092808860000 1.000000000000 C17 C 1.058466020000 0.740144820000 -0.080563340000 1.000000000000 C18 C 1.194614110000 0.756796010000 -0.099658110000 1.000000000000 C19 C 1.155869080000 0.816538990000 -0.276398810000 1.000000000000 C20 C 1.189325220000 0.883861480000 -0.459515600000 1.000000000000 C21 C 1.157354850000 0.947974280000 -0.649285160000 1.000000000000 N1 N 1.091505210000 0.948745760000 -0.668536890000 1.000000000000 H1 H 0.976333810000 0.557778440000 0.416173960000 1.000000000000 H2 H 0.908447960000 0.659662440000 0.116072470000 1.000000000000 H3 H 1.069949380000 1.116709630000 -1.150282180000 1.000000000000 H4 H 1.095839170000 0.570978240000 0.402788200000 1.000000000000 H5 H 0.960003500000 0.774951940000 -0.198057280000 1.000000000000 H6 H 1.191607520000 1.119525020000 -1.127004710000 1.000000000000 H7 H 1.346796200000 0.950011970000 -0.608998090000 1.000000000000 H8 H 1.346813830000 0.832247960000 -0.277484440000 1.000000000000 H9 H 1.292181730000 1.058822190000 -0.929762190000 1.000000000000 H10 H 1.291793700000 0.718621820000 0.029524580000 1.000000000000 H11 H 1.009998230000 1.003475400000 -0.845059050000 1.000000000000 H12 H 1.195573320000 0.648208120000 0.206502960000 1.000000000000 H13 H 1.058159340000 0.848907010000 -0.387227500000 1.000000000000 #END data_mol4_opt_14-QR-14-3367-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.711 _cell_length_b 5.3211 _cell_length_c 27.6945 _cell_angle_alpha 90.0 _cell_angle_beta 48.3107 _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 0.598147570000 0.467282230000 0.755713340000 1.000000000000 C2 C 0.601443390000 0.290033310000 0.793122760000 1.000000000000 C3 C 1.214074500000 -0.814146770000 0.651063460000 1.000000000000 C4 C 0.701559300000 0.467662940000 0.689704730000 1.000000000000 C5 C 0.708115410000 0.117606470000 0.763564960000 1.000000000000 C6 C 1.310273370000 -0.796133700000 0.584840230000 1.000000000000 C7 C 1.373138120000 -0.410360480000 0.456798710000 1.000000000000 C8 C 1.246087030000 -0.058572560000 0.459173990000 1.000000000000 C9 C 1.391964970000 -0.589925500000 0.485305230000 1.000000000000 C10 C 1.138999740000 0.108621080000 0.490365760000 1.000000000000 C11 C 1.100719760000 -0.643958900000 0.685553360000 1.000000000000 C12 C 0.922507510000 0.282196900000 0.590075690000 1.000000000000 C13 C 0.928024690000 -0.064007440000 0.663931730000 1.000000000000 C14 C 1.256280070000 -0.241908280000 0.493906340000 1.000000000000 C15 C 1.293479540000 -0.611892850000 0.553750220000 1.000000000000 C16 C 0.814171530000 0.290709010000 0.657347570000 1.000000000000 C17 C 0.817896180000 0.111760420000 0.694896110000 1.000000000000 C18 C 1.031643210000 0.107516980000 0.559417900000 1.000000000000 C19 C 1.036953650000 -0.074045280000 0.596740010000 1.000000000000 C20 C 1.154248780000 -0.254277280000 0.562237700000 1.000000000000 C21 C 1.174645380000 -0.446425910000 0.592773720000 1.000000000000 N1 N 1.081717790000 -0.469966340000 0.658169990000 1.000000000000 H1 H 0.512844250000 0.602492010000 0.779935420000 1.000000000000 H2 H 0.518622140000 0.292562730000 0.845362960000 1.000000000000 H3 H 1.223958740000 -0.953305900000 0.676390230000 1.000000000000 H4 H 0.699257240000 0.602678910000 0.661052000000 1.000000000000 H5 H 0.710950590000 -0.017790750000 0.791967210000 1.000000000000 H6 H 1.400115470000 -0.921885100000 0.555492080000 1.000000000000 H7 H 1.447564170000 -0.391269500000 0.404589220000 1.000000000000 H8 H 1.327272380000 -0.057662880000 0.406835530000 1.000000000000 H9 H 1.481123120000 -0.717265610000 0.456751530000 1.000000000000 H10 H 1.132319880000 0.246604410000 0.463657830000 1.000000000000 H11 H 1.022153710000 -0.651650890000 0.738096600000 1.000000000000 H12 H 0.921974100000 0.415473110000 0.560549910000 1.000000000000 H13 H 0.928743680000 -0.196507410000 0.693114590000 1.000000000000 #END data_mol4_opt_14-QR-14-3512-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 48.2709 _cell_length_b 5.2565 _cell_length_c 69.329 _cell_angle_alpha 90.0 _cell_angle_beta 4.5645 _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 0.195922820000 0.526817730000 0.450291700000 1.000000000000 C2 C 0.105927270000 0.701577390000 0.497909480000 1.000000000000 C3 C -1.446125790000 1.814123390000 1.580514420000 1.000000000000 C4 C 0.021632540000 0.529092280000 0.588475870000 1.000000000000 C5 C -0.156154870000 0.874266230000 0.682559780000 1.000000000000 C6 C -1.602675030000 1.795574820000 1.706914110000 1.000000000000 C7 C -1.531293630000 1.409717720000 1.701756060000 1.000000000000 C8 C -1.150005040000 1.059037780000 1.446601540000 1.000000000000 C9 C -1.647052190000 1.588938550000 1.769527360000 1.000000000000 C10 C -0.889065580000 0.892244900000 1.262175820000 1.000000000000 C11 C -1.173281500000 1.644108800000 1.387051240000 1.000000000000 C12 C -0.439873130000 0.717085610000 0.929422700000 1.000000000000 C13 C -0.613456810000 1.059147260000 1.020708100000 1.000000000000 C14 C -1.253373500000 1.241314650000 1.504037680000 1.000000000000 C15 C -1.488904870000 1.610891640000 1.641321260000 1.000000000000 C16 C -0.252697650000 0.706314550000 0.782225770000 1.000000000000 C17 C -0.344118610000 0.882884540000 0.830749050000 1.000000000000 C18 C -0.707286650000 0.891940850000 1.117994040000 1.000000000000 C19 C -0.801981170000 1.071873570000 1.168781010000 1.000000000000 C20 C -1.085423010000 1.252850870000 1.369324070000 1.000000000000 C21 C -1.209102640000 1.445345410000 1.441711060000 1.000000000000 N1 N -1.060621200000 1.469522320000 1.320968600000 1.000000000000 H1 H 0.404193450000 0.391318080000 0.303310720000 1.000000000000 H2 H 0.246885220000 0.696986460000 0.386532590000 1.000000000000 H3 H -1.527144100000 1.953762850000 1.626168680000 1.000000000000 H4 H 0.089756570000 0.395889350000 0.552541210000 1.000000000000 H5 H -0.225345900000 1.007874760000 0.719289510000 1.000000000000 H6 H -1.814495960000 1.921410180000 1.857962390000 1.000000000000 H7 H -1.649396350000 1.390932090000 1.797864160000 1.000000000000 H8 H -1.287764990000 1.058812950000 1.555868920000 1.000000000000 H9 H -1.858462170000 1.716338000000 1.920037870000 1.000000000000 H10 H -0.812733400000 0.755323260000 1.220115500000 1.000000000000 H11 H -1.042009210000 1.652425540000 1.282052290000 1.000000000000 H12 H -0.375989250000 0.585149420000 0.896603420000 1.000000000000 H13 H -0.677449380000 1.190132440000 1.053712540000 1.000000000000 #END data_mol4_opt_14-QR-14-159-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.4042 _cell_length_b 18.7627 _cell_length_c 17.933 _cell_angle_alpha 90.0 _cell_angle_beta 70.6923 _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 0.121349940000 0.077687600000 0.894839840000 1.000000000000 C2 C 0.118800010000 0.092695190000 0.817317170000 1.000000000000 C3 C 1.112788080000 -0.130857470000 0.405648350000 1.000000000000 C4 C 0.299570720000 0.022222960000 0.907774460000 1.000000000000 C5 C 0.294576920000 0.051838050000 0.754670580000 1.000000000000 C6 C 1.283317900000 -0.184245390000 0.426133950000 1.000000000000 C7 C 1.418327460000 -0.254718850000 0.605046610000 1.000000000000 C8 C 1.216615870000 -0.219938930000 0.744185910000 1.000000000000 C9 C 1.440293800000 -0.247750820000 0.528046840000 1.000000000000 C10 C 1.038979840000 -0.178336230000 0.804322060000 1.000000000000 C11 C 0.924623370000 -0.086182880000 0.466350480000 1.000000000000 C12 C 0.672236420000 -0.078669680000 0.853603600000 1.000000000000 C13 C 0.664777330000 -0.048835980000 0.701914970000 1.000000000000 C14 C 1.224056170000 -0.208002560000 0.664555060000 1.000000000000 C15 C 1.266161360000 -0.192779160000 0.505632040000 1.000000000000 C16 C 0.485470130000 -0.021392670000 0.843887760000 1.000000000000 C17 C 0.483430850000 -0.006449480000 0.765644490000 1.000000000000 C18 C 0.852294910000 -0.120638450000 0.790295300000 1.000000000000 C19 C 0.851970090000 -0.106270290000 0.710940970000 1.000000000000 C20 C 1.045300890000 -0.152070750000 0.646105720000 1.000000000000 C21 C 1.068387540000 -0.144722430000 0.563591300000 1.000000000000 N1 N 0.903121250000 -0.092561240000 0.541058810000 1.000000000000 H1 H -0.019289480000 0.110611910000 0.943769110000 1.000000000000 H2 H -0.023832070000 0.136848830000 0.808199100000 1.000000000000 H3 H 1.120659010000 -0.122902780000 0.345210770000 1.000000000000 H4 H 0.301978580000 0.010676210000 0.966870280000 1.000000000000 H5 H 0.293050550000 0.063135740000 0.695469500000 1.000000000000 H6 H 1.432770050000 -0.220514570000 0.382020630000 1.000000000000 H7 H 1.549725510000 -0.296487380000 0.623025820000 1.000000000000 H8 H 1.358252520000 -0.263592430000 0.754906630000 1.000000000000 H9 H 1.588474420000 -0.283502480000 0.483147210000 1.000000000000 H10 H 1.034801370000 -0.187842550000 0.864326210000 1.000000000000 H11 H 0.785574100000 -0.043241860000 0.452687880000 1.000000000000 H12 H 0.678203840000 -0.091018030000 0.912257070000 1.000000000000 H13 H 0.659395010000 -0.036667610000 0.643666000000 1.000000000000 #END data_mol4_opt_14-QR-14-1647-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.7684 _cell_length_b 8.0426 _cell_length_c 22.9581 _cell_angle_alpha 90.0 _cell_angle_beta 40.4753 _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 0.259772450000 0.133929110000 0.626256280000 1.000000000000 C2 C 0.376310480000 0.049066810000 0.618888070000 1.000000000000 C3 C 0.114628750000 -0.404175600000 1.036839270000 1.000000000000 C4 C 0.086053890000 0.148365390000 0.707682010000 1.000000000000 C5 C 0.316151310000 -0.019249370000 0.693158910000 1.000000000000 C6 C -0.061192640000 -0.379923270000 1.114418370000 1.000000000000 C7 C -0.436912840000 -0.180375540000 1.187467070000 1.000000000000 C8 C -0.466541300000 -0.028027710000 1.107418880000 1.000000000000 C9 C -0.343706930000 -0.265480240000 1.191735840000 1.000000000000 C10 C -0.401608770000 0.037178610000 1.032333990000 1.000000000000 C11 C 0.187942260000 -0.338313230000 0.957017420000 1.000000000000 C12 C -0.157104090000 0.089860590000 0.871298620000 1.000000000000 C13 C 0.072531460000 -0.076549200000 0.855991200000 1.000000000000 C14 C -0.356533610000 -0.115824960000 1.104792280000 1.000000000000 C15 C -0.161600730000 -0.291642140000 1.112246270000 1.000000000000 C16 C 0.018998110000 0.078745910000 0.786395090000 1.000000000000 C17 C 0.136065800000 -0.006963930000 0.779236890000 1.000000000000 C18 C -0.219917910000 0.020882840000 0.947412360000 1.000000000000 C19 C -0.103239210000 -0.066398060000 0.941163330000 1.000000000000 C20 C -0.175637010000 -0.137238060000 1.023274260000 1.000000000000 C21 C -0.075872750000 -0.228776300000 1.027856980000 1.000000000000 N1 N 0.098329580000 -0.255307650000 0.952517230000 1.000000000000 H1 H 0.309697330000 0.187301480000 0.566723740000 1.000000000000 H2 H 0.513502820000 0.038852230000 0.553828310000 1.000000000000 H3 H 0.195302750000 -0.471396500000 1.036219340000 1.000000000000 H4 H -0.003122160000 0.213099340000 0.713481480000 1.000000000000 H5 H 0.404705980000 -0.084104910000 0.687753500000 1.000000000000 H6 H -0.125534250000 -0.427790120000 1.178173760000 1.000000000000 H7 H -0.576083430000 -0.159590270000 1.247611250000 1.000000000000 H8 H -0.604231850000 -0.015397100000 1.171740840000 1.000000000000 H9 H -0.405797160000 -0.314217430000 1.254859420000 1.000000000000 H10 H -0.485915850000 0.103223380000 1.035029830000 1.000000000000 H11 H 0.326756260000 -0.354802410000 0.894030750000 1.000000000000 H12 H -0.248359800000 0.154352040000 0.878519560000 1.000000000000 H13 H 0.162820930000 -0.140505580000 0.849009110000 1.000000000000 #END data_mol4_opt_14-QR-14-4519-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.6077 _cell_length_b 5.1994 _cell_length_c 17.9601 _cell_angle_alpha 90.0 _cell_angle_beta 120.88240000000002 _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 0.149819430000 0.828383870000 0.205037840000 1.000000000000 C2 C 0.077811330000 0.976625380000 0.196323920000 1.000000000000 C3 C 0.107780130000 2.168478030000 0.522809960000 1.000000000000 C4 C 0.234109810000 0.873672080000 0.272069070000 1.000000000000 C5 C 0.091924510000 1.166488420000 0.254879300000 1.000000000000 C6 C 0.194814350000 2.193259530000 0.587331780000 1.000000000000 C7 C 0.411158700000 1.895413150000 0.654106760000 1.000000000000 C8 C 0.456303720000 1.547431190000 0.593562030000 1.000000000000 C9 C 0.350164650000 2.053908690000 0.654722420000 1.000000000000 C10 C 0.439376020000 1.362344630000 0.534167990000 1.000000000000 C11 C 0.087055270000 1.978055740000 0.459574760000 1.000000000000 C12 C 0.335868760000 1.124332760000 0.404031620000 1.000000000000 C13 C 0.194204010000 1.414094080000 0.386168070000 1.000000000000 C14 C 0.386855710000 1.704875680000 0.588498330000 1.000000000000 C15 C 0.259761110000 2.031031360000 0.588621210000 1.000000000000 C16 C 0.251177010000 1.069836890000 0.334223080000 1.000000000000 C17 C 0.178756540000 1.219778920000 0.325641640000 1.000000000000 C18 C 0.351079260000 1.317050350000 0.464084410000 1.000000000000 C19 C 0.278577110000 1.470479430000 0.456122250000 1.000000000000 C20 C 0.297926160000 1.671761870000 0.520975420000 1.000000000000 C21 C 0.232605000000 1.842065910000 0.521561030000 1.000000000000 N1 N 0.145867690000 1.823385820000 0.458788190000 1.000000000000 H1 H 0.137420730000 0.678736180000 0.158062360000 1.000000000000 H2 H 0.011489800000 0.938027290000 0.142804920000 1.000000000000 H3 H 0.056367950000 2.289957850000 0.519949000000 1.000000000000 H4 H 0.289162230000 0.760770030000 0.278871240000 1.000000000000 H5 H 0.037139260000 1.279954840000 0.248393830000 1.000000000000 H6 H 0.215057610000 2.336692150000 0.637980080000 1.000000000000 H7 H 0.480432870000 1.910855290000 0.704126310000 1.000000000000 H8 H 0.523245220000 1.581303590000 0.646692110000 1.000000000000 H9 H 0.369176260000 2.198368700000 0.704824970000 1.000000000000 H10 H 0.492364490000 1.244484910000 0.538542030000 1.000000000000 H11 H 0.018900900000 1.952074890000 0.407280730000 1.000000000000 H12 H 0.391805600000 1.013239720000 0.412037330000 1.000000000000 H13 H 0.138814350000 1.524466800000 0.378393580000 1.000000000000 #END data_mol4_opt_61-QR-61-3851-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.1548 _cell_length_b 31.6787 _cell_length_c 4.4155 _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 0.152457610000 0.678789150000 0.850601710000 1.000000000000 C2 C 0.138829500000 0.636393460000 0.936310550000 1.000000000000 C3 C 0.367806950000 0.486275550000 2.090516490000 1.000000000000 C4 C 0.207727010000 0.698976910000 0.957655340000 1.000000000000 C5 C 0.180828530000 0.615253010000 1.126997730000 1.000000000000 C6 C 0.421650420000 0.509744280000 2.179537440000 1.000000000000 C7 C 0.490725280000 0.616524290000 2.060325620000 1.000000000000 C8 C 0.453608500000 0.677341240000 1.764718040000 1.000000000000 C9 C 0.484702750000 0.576365140000 2.164506650000 1.000000000000 C10 C 0.410727500000 0.697038150000 1.576573740000 1.000000000000 C11 C 0.321868530000 0.505495130000 1.894403050000 1.000000000000 C12 C 0.309763530000 0.696935330000 1.272548650000 1.000000000000 C13 C 0.282449400000 0.613857400000 1.439540930000 1.000000000000 C14 C 0.442767430000 0.634642810000 1.861378680000 1.000000000000 C15 C 0.429413780000 0.551545350000 2.074635780000 1.000000000000 C16 C 0.252527900000 0.677901450000 1.156545730000 1.000000000000 C17 C 0.238947140000 0.635161120000 1.243578580000 1.000000000000 C18 C 0.352915050000 0.675740970000 1.466751520000 1.000000000000 C19 C 0.339749410000 0.632582330000 1.557183860000 1.000000000000 C20 C 0.386655920000 0.611571160000 1.762745570000 1.000000000000 C21 C 0.380150690000 0.568559280000 1.875000720000 1.000000000000 N1 N 0.327547920000 0.544372200000 1.792008750000 1.000000000000 H1 H 0.118650930000 0.695050040000 0.699325680000 1.000000000000 H2 H 0.094804380000 0.620910570000 0.849274000000 1.000000000000 H3 H 0.360387560000 0.454131740000 2.167004300000 1.000000000000 H4 H 0.218243600000 0.731322390000 0.892520250000 1.000000000000 H5 H 0.170559130000 0.582916550000 1.192874400000 1.000000000000 H6 H 0.458828800000 0.496718450000 2.330795110000 1.000000000000 H7 H 0.532652720000 0.635853540000 2.127273050000 1.000000000000 H8 H 0.497438700000 0.693511680000 1.847456720000 1.000000000000 H9 H 0.521373510000 0.562818680000 2.315804310000 1.000000000000 H10 H 0.419350750000 0.729337380000 1.505026390000 1.000000000000 H11 H 0.278480270000 0.488021890000 1.818502420000 1.000000000000 H12 H 0.321209200000 0.729262790000 1.209697390000 1.000000000000 H13 H 0.271222640000 0.581777960000 1.502085760000 1.000000000000 #END data_mol4_opt_61-QR-61-4525-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.534 _cell_length_b 4.4368 _cell_length_c 20.1551 _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 0.820953250000 0.653583890000 0.345698180000 1.000000000000 C2 C 0.863115340000 0.561545990000 0.360415940000 1.000000000000 C3 C 1.013799420000 -0.593061880000 0.132696600000 1.000000000000 C4 C 0.800985070000 0.551178000000 0.289776350000 1.000000000000 C5 C 0.884250580000 0.369384750000 0.318819790000 1.000000000000 C6 C 0.990271350000 -0.681797580000 0.078813360000 1.000000000000 C7 C 0.883504870000 -0.556148480000 0.008442680000 1.000000000000 C8 C 0.822830620000 -0.254448700000 0.044309040000 1.000000000000 C9 C 0.923617190000 -0.663490460000 0.015101720000 1.000000000000 C10 C 0.803197010000 -0.063964150000 0.086666850000 1.000000000000 C11 C 0.994624210000 -0.394938110000 0.178155400000 1.000000000000 C12 C 0.803204080000 0.238774970000 0.187604430000 1.000000000000 C13 C 0.885889280000 0.060446150000 0.216898300000 1.000000000000 C14 C 0.865420130000 -0.355424800000 0.055955700000 1.000000000000 C15 C 0.948447860000 -0.574774580000 0.070559740000 1.000000000000 C16 C 0.822054690000 0.350799240000 0.245385990000 1.000000000000 C17 C 0.864571000000 0.257572980000 0.260038530000 1.000000000000 C18 C 0.824385050000 0.042957950000 0.144878760000 1.000000000000 C19 C 0.867385270000 -0.052620580000 0.158967480000 1.000000000000 C20 C 0.888431740000 -0.258999720000 0.112378570000 1.000000000000 C21 C 0.931456430000 -0.373609870000 0.119416290000 1.000000000000 N1 N 0.955710860000 -0.290818670000 0.172052660000 1.000000000000 H1 H 0.804689250000 0.805881370000 0.379208060000 1.000000000000 H2 H 0.878428330000 0.644998130000 0.404940850000 1.000000000000 H3 H 1.045973460000 -0.670964480000 0.140458600000 1.000000000000 H4 H 0.768810170000 0.621016480000 0.278446810000 1.000000000000 H5 H 0.916418500000 0.298837930000 0.329897810000 1.000000000000 H6 H 1.003282250000 -0.834187490000 0.041939460000 1.000000000000 H7 H 0.864193550000 -0.621761070000 -0.033681800000 1.000000000000 H8 H 0.806709210000 -0.335538710000 0.000255490000 1.000000000000 H9 H 0.937146500000 -0.815986140000 -0.021253600000 1.000000000000 H10 H 0.771002970000 0.011219230000 0.077381340000 1.000000000000 H11 H 1.012162960000 -0.318891230000 0.221514410000 1.000000000000 H12 H 0.771005120000 0.305637330000 0.175448030000 1.000000000000 H13 H 0.917824840000 -0.006347050000 0.228869400000 1.000000000000 #END data_mol4_opt_14-QR-14-1773-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.75 _cell_length_b 4.5676 _cell_length_c 20.3552 _cell_angle_alpha 90.0 _cell_angle_beta 106.78270000000002 _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 0.699424800000 0.703328810000 0.032471460000 1.000000000000 C2 C 0.619831900000 0.587674690000 -0.012349240000 1.000000000000 C3 C 0.581661110000 -0.622755800000 -0.327634780000 1.000000000000 C4 C 0.780145620000 0.619226680000 0.026229810000 1.000000000000 C5 C 0.622977780000 0.390751820000 -0.062290590000 1.000000000000 C6 C 0.666253850000 -0.687102350000 -0.329075780000 1.000000000000 C7 C 0.896979320000 -0.486617570000 -0.235996870000 1.000000000000 C8 C 0.961387230000 -0.158185650000 -0.139673640000 1.000000000000 C9 C 0.827690710000 -0.617853760000 -0.282308760000 1.000000000000 C10 C 0.955189670000 0.035135280000 -0.091005800000 1.000000000000 C11 C 0.572014480000 -0.422325510000 -0.277831820000 1.000000000000 C12 C 0.866444950000 0.321169960000 -0.034008810000 1.000000000000 C13 C 0.709966690000 0.095423610000 -0.121478440000 1.000000000000 C14 C 0.883803240000 -0.284428720000 -0.186416360000 1.000000000000 C15 C 0.739659210000 -0.553812030000 -0.281733660000 1.000000000000 C16 C 0.785852070000 0.414638320000 -0.025217160000 1.000000000000 C17 C 0.705755130000 0.297450740000 -0.070488950000 1.000000000000 C18 C 0.870512610000 0.120896310000 -0.084671200000 1.000000000000 C19 C 0.790138030000 0.000146610000 -0.130679820000 1.000000000000 C20 C 0.797809070000 -0.210677220000 -0.183229030000 1.000000000000 C21 C 0.723574140000 -0.351886170000 -0.232784370000 1.000000000000 N1 N 0.638927910000 -0.293809210000 -0.232932860000 1.000000000000 H1 H 0.695685330000 0.859131650000 0.071733780000 1.000000000000 H2 H 0.556487670000 0.656818200000 -0.006636290000 1.000000000000 H3 H 0.523948150000 -0.721323500000 -0.363215840000 1.000000000000 H4 H 0.840972050000 0.707225420000 0.060356170000 1.000000000000 H5 H 0.562383300000 0.302062170000 -0.096545210000 1.000000000000 H6 H 0.678098160000 -0.840207780000 -0.366246580000 1.000000000000 H7 H 0.964555200000 -0.533636020000 -0.235798290000 1.000000000000 H8 H 1.025610350000 -0.222684520000 -0.144454540000 1.000000000000 H9 H 0.838259450000 -0.771426790000 -0.319837170000 1.000000000000 H10 H 1.014257220000 0.129146970000 -0.055880910000 1.000000000000 H11 H 0.506146390000 -0.365368820000 -0.274885890000 1.000000000000 H12 H 0.928041540000 0.407015650000 -0.000440870000 1.000000000000 H13 H 0.648951470000 0.010075400000 -0.154867030000 1.000000000000 #END data_mol4_opt_19-QR-19-3602-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.1424 _cell_length_b 14.9719 _cell_length_c 4.9933 _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 0.707854940000 0.137323220000 0.779252700000 1.000000000000 C2 C 0.747806430000 0.095664940000 0.574185410000 1.000000000000 C3 C 1.060022480000 0.335786800000 -0.348836190000 1.000000000000 C4 C 0.718474050000 0.225282940000 0.841849020000 1.000000000000 C5 C 0.797388430000 0.143037390000 0.436875940000 1.000000000000 C6 C 1.065186820000 0.423332650000 -0.269451700000 1.000000000000 C7 C 0.983766740000 0.576397470000 0.220137900000 1.000000000000 C8 C 0.891825320000 0.556980300000 0.554829630000 1.000000000000 C9 C 1.026262570000 0.546649010000 0.021412060000 1.000000000000 C10 C 0.843546190000 0.507645580000 0.685655570000 1.000000000000 C11 C 1.010399500000 0.281921650000 -0.218261630000 1.000000000000 C12 C 0.782687270000 0.366667630000 0.758065870000 1.000000000000 C13 C 0.860800520000 0.284224150000 0.356853440000 1.000000000000 C14 C 0.934166850000 0.519124010000 0.346580940000 1.000000000000 C15 C 1.021643130000 0.456340330000 -0.063895760000 1.000000000000 C16 C 0.769663740000 0.276598740000 0.702834410000 1.000000000000 C17 C 0.810068700000 0.234829260000 0.496019380000 1.000000000000 C18 C 0.833000220000 0.415614590000 0.619624100000 1.000000000000 C19 C 0.874329100000 0.374241310000 0.410588610000 1.000000000000 C20 C 0.926831320000 0.428553490000 0.270494010000 1.000000000000 C21 C 0.972497700000 0.396652720000 0.057878040000 1.000000000000 N1 N 0.968930110000 0.310461350000 -0.026012730000 1.000000000000 H1 H 0.668793590000 0.098785650000 0.885936650000 1.000000000000 H2 H 0.738673950000 0.025920490000 0.527359740000 1.000000000000 H3 H 1.092672940000 0.308390080000 -0.505813080000 1.000000000000 H4 H 0.688042520000 0.257227480000 0.998194630000 1.000000000000 H5 H 0.827964150000 0.111443760000 0.280402730000 1.000000000000 H6 H 1.102496130000 0.468281020000 -0.362285100000 1.000000000000 H7 H 0.986762040000 0.645166530000 0.287472580000 1.000000000000 H8 H 0.899693990000 0.626745820000 0.604912890000 1.000000000000 H9 H 1.063859880000 0.590611430000 -0.073690790000 1.000000000000 H10 H 0.811837810000 0.536885020000 0.842946450000 1.000000000000 H11 H 1.004633240000 0.212149360000 -0.274909640000 1.000000000000 H12 H 0.752711560000 0.399873810000 0.913521800000 1.000000000000 H13 H 0.890577050000 0.251445910000 0.202446560000 1.000000000000 #END data_mol4_opt_14-QR-14-2743-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.1792 _cell_length_b 4.7755 _cell_length_c 18.1003 _cell_angle_alpha 90.0 _cell_angle_beta 98.97490000000002 _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 0.140665340000 0.346860680000 0.808014440000 1.000000000000 C2 C 0.228235910000 0.388283650000 0.828919900000 1.000000000000 C3 C 0.526331790000 1.509019940000 0.632559800000 1.000000000000 C4 C 0.096801140000 0.496874690000 0.750405430000 1.000000000000 C5 C 0.269737930000 0.578763390000 0.791677390000 1.000000000000 C6 C 0.475678720000 1.643679140000 0.575587030000 1.000000000000 C7 C 0.253303540000 1.652401470000 0.488606370000 1.000000000000 C8 C 0.130170350000 1.394996360000 0.513937420000 1.000000000000 C9 C 0.336015310000 1.717522720000 0.501773660000 1.000000000000 C10 C 0.091696630000 1.205280830000 0.552338930000 1.000000000000 C11 C 0.488968790000 1.309546820000 0.674027930000 1.000000000000 C12 C 0.096443210000 0.855731110000 0.651066280000 1.000000000000 C13 C 0.268099950000 0.935585960000 0.692665500000 1.000000000000 C14 C 0.218288440000 1.448198930000 0.532244010000 1.000000000000 C15 C 0.389487720000 1.580197160000 0.560378000000 1.000000000000 C16 C 0.138042460000 0.696881410000 0.710409930000 1.000000000000 C17 C 0.226322560000 0.739325470000 0.731337290000 1.000000000000 C18 C 0.138000230000 1.050207800000 0.612701470000 1.000000000000 C19 C 0.227147880000 1.095777800000 0.633336930000 1.000000000000 C20 C 0.268178980000 1.303412860000 0.591293880000 1.000000000000 C21 C 0.356795100000 1.373730430000 0.605486780000 1.000000000000 N1 N 0.408870280000 1.244998860000 0.661381170000 1.000000000000 H1 H 0.108807760000 0.195075550000 0.838125610000 1.000000000000 H2 H 0.261950870000 0.267562380000 0.874702820000 1.000000000000 H3 H 0.592681290000 1.552987090000 0.645680650000 1.000000000000 H4 H 0.029981190000 0.465590430000 0.734334800000 1.000000000000 H5 H 0.336529010000 0.610906380000 0.807505750000 1.000000000000 H6 H 0.500733450000 1.799921840000 0.541578800000 1.000000000000 H7 H 0.211722350000 1.755762850000 0.444087680000 1.000000000000 H8 H 0.095001930000 1.512105490000 0.468149930000 1.000000000000 H9 H 0.362161090000 1.873107230000 0.468355410000 1.000000000000 H10 H 0.025030100000 1.166769590000 0.538090830000 1.000000000000 H11 H 0.526840130000 1.198151630000 0.719686560000 1.000000000000 H12 H 0.029600580000 0.827185890000 0.634065660000 1.000000000000 H13 H 0.334416990000 0.964167470000 0.709397960000 1.000000000000 #END data_mol4_opt_15-QR-15-7852-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.8464 _cell_length_b 4.4537 _cell_length_c 24.2821 _cell_angle_alpha 90.0 _cell_angle_beta 76.8956 _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 0.382786310000 0.396680210000 0.023820380000 1.000000000000 C2 C 0.422376480000 0.307467380000 -0.022776540000 1.000000000000 C3 C 0.461086450000 0.886124030000 -0.357330730000 1.000000000000 C4 C 0.345950070000 0.595024060000 0.016310520000 1.000000000000 C5 C 0.424130930000 0.418923840000 -0.075721830000 1.000000000000 C6 C 0.421824450000 1.080173940000 -0.359433330000 1.000000000000 C7 C 0.308680370000 1.408586590000 -0.262577800000 1.000000000000 C8 C 0.272716840000 1.354754530000 -0.161168240000 1.000000000000 C9 C 0.343793910000 1.347870660000 -0.311068080000 1.000000000000 C10 C 0.272528020000 1.239676710000 -0.109621920000 1.000000000000 C11 C 0.462404660000 0.760652140000 -0.304531200000 1.000000000000 C12 C 0.309957970000 0.918411630000 -0.048415170000 1.000000000000 C13 C 0.387825620000 0.742391820000 -0.139421450000 1.000000000000 C14 C 0.311640050000 1.275466960000 -0.209973660000 1.000000000000 C15 C 0.384653590000 1.147311610000 -0.309796100000 1.000000000000 C16 C 0.346611720000 0.715422760000 -0.038249290000 1.000000000000 C17 C 0.386475970000 0.626114680000 -0.085332390000 1.000000000000 C18 C 0.311321520000 1.033375030000 -0.102121450000 1.000000000000 C19 C 0.351437030000 0.945691480000 -0.150065480000 1.000000000000 C20 C 0.351304230000 1.073293110000 -0.205860050000 1.000000000000 C21 C 0.388992170000 1.008797040000 -0.257824440000 1.000000000000 N1 N 0.428390670000 0.818035350000 -0.257416010000 1.000000000000 H1 H 0.381986900000 0.306108820000 0.065463070000 1.000000000000 H2 H 0.451233250000 0.150143470000 -0.016022680000 1.000000000000 H3 H 0.490219560000 0.830047150000 -0.394633960000 1.000000000000 H4 H 0.315693610000 0.663380240000 0.051796690000 1.000000000000 H5 H 0.454290250000 0.351383490000 -0.111348260000 1.000000000000 H6 H 0.418704270000 1.184542490000 -0.398899050000 1.000000000000 H7 H 0.277303800000 1.561490510000 -0.262908850000 1.000000000000 H8 H 0.243254040000 1.510807330000 -0.166789700000 1.000000000000 H9 H 0.341286690000 1.450072420000 -0.350900260000 1.000000000000 H10 H 0.242949510000 1.301249040000 -0.072982100000 1.000000000000 H11 H 0.492880360000 0.605953200000 -0.300985240000 1.000000000000 H12 H 0.279331900000 0.989222440000 -0.013474030000 1.000000000000 H13 H 0.418152610000 0.672356270000 -0.174157730000 1.000000000000 #END data_mol4_opt_15-QR-15-5362-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.6175 _cell_length_b 4.4887 _cell_length_c 24.2233 _cell_angle_alpha 90.0 _cell_angle_beta 102.5348 _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 0.383475130000 0.395720710000 0.476025840000 1.000000000000 C2 C 0.423319010000 0.309471290000 0.522469810000 1.000000000000 C3 C 0.460357730000 0.888455580000 0.856903800000 1.000000000000 C4 C 0.346340250000 0.593012140000 0.483582910000 1.000000000000 C5 C 0.425016290000 0.422718730000 0.575315320000 1.000000000000 C6 C 0.421370960000 1.085780430000 0.858854210000 1.000000000000 C7 C 0.308768430000 1.417217800000 0.761890230000 1.000000000000 C8 C 0.272780940000 1.359762440000 0.660681310000 1.000000000000 C9 C 0.343778160000 1.356862070000 0.810348050000 1.000000000000 C10 C 0.272525180000 1.241940430000 0.609278630000 1.000000000000 C11 C 0.461642220000 0.760406320000 0.804240500000 1.000000000000 C12 C 0.310065040000 0.917916090000 0.548218560000 1.000000000000 C13 C 0.388298990000 0.746656880000 0.638973850000 1.000000000000 C14 C 0.311708700000 1.281598380000 0.709418620000 1.000000000000 C15 C 0.384452100000 1.153723440000 0.809195650000 1.000000000000 C16 C 0.346948560000 0.715330110000 0.538036490000 1.000000000000 C17 C 0.387045730000 0.628836300000 0.584973420000 1.000000000000 C18 C 0.311388480000 1.034847090000 0.601816630000 1.000000000000 C19 C 0.351603670000 0.948964240000 0.649661300000 1.000000000000 C20 C 0.351337080000 1.077928600000 0.705375160000 1.000000000000 C21 C 0.388787490000 1.012827610000 0.757350810000 1.000000000000 N1 N 0.427892250000 0.818715400000 0.757097550000 1.000000000000 H1 H 0.382732760000 0.303820260000 0.434457910000 1.000000000000 H2 H 0.452406490000 0.152908980000 0.515682160000 1.000000000000 H3 H 0.489269870000 0.831494550000 0.894235990000 1.000000000000 H4 H 0.315905630000 0.659232350000 0.448207600000 1.000000000000 H5 H 0.455349930000 0.357292790000 0.610831830000 1.000000000000 H6 H 0.418248200000 1.191913580000 0.898225660000 1.000000000000 H7 H 0.277482650000 1.571668380000 0.762149830000 1.000000000000 H8 H 0.243332910000 1.516944540000 0.666249060000 1.000000000000 H9 H 0.341269850000 1.460839930000 0.850085320000 1.000000000000 H10 H 0.242897860000 1.302323100000 0.572706040000 1.000000000000 H11 H 0.491867530000 0.602794750000 0.800830520000 1.000000000000 H12 H 0.279345860000 0.987290600000 0.513355610000 1.000000000000 H13 H 0.418751290000 0.678308890000 0.673620330000 1.000000000000 #END data_mol4_opt_14-QR-14-2475-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.0752 _cell_length_b 7.2091 _cell_length_c 25.021 _cell_angle_alpha 90.0 _cell_angle_beta 103.9721 _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 0.947913000000 0.573019000000 0.836114220000 1.000000000000 C2 C 1.051737580000 0.639671860000 0.801727110000 1.000000000000 C3 C 0.732984630000 0.863968630000 0.464654480000 1.000000000000 C4 C 0.778173920000 0.538301880000 0.814748120000 1.000000000000 C5 C 0.983162930000 0.669947870000 0.746825360000 1.000000000000 C6 C 0.562331530000 0.822289230000 0.448176600000 1.000000000000 C7 C 0.217376780000 0.647917840000 0.508588470000 1.000000000000 C8 C 0.208418270000 0.555317720000 0.601829290000 1.000000000000 C9 C 0.298192790000 0.711701510000 0.470519260000 1.000000000000 C10 C 0.281328330000 0.527785980000 0.655812830000 1.000000000000 C11 C 0.814259360000 0.837298500000 0.520508040000 1.000000000000 C12 C 0.530050210000 0.534976240000 0.733681950000 1.000000000000 C13 C 0.734775900000 0.666070670000 0.666698310000 1.000000000000 C14 C 0.305458170000 0.623074970000 0.564838380000 1.000000000000 C15 C 0.474781770000 0.755306680000 0.486724600000 1.000000000000 C16 C 0.702606350000 0.568257840000 0.757755050000 1.000000000000 C17 C 0.806846710000 0.635517410000 0.722954300000 1.000000000000 C18 C 0.458758580000 0.565195330000 0.677842470000 1.000000000000 C19 C 0.562438380000 0.633526440000 0.642206800000 1.000000000000 C20 C 0.481447080000 0.663496540000 0.583614610000 1.000000000000 C21 C 0.567922120000 0.732237770000 0.542816950000 1.000000000000 N1 N 0.736675190000 0.775015060000 0.557564430000 1.000000000000 H1 H 1.004376070000 0.549797470000 0.879509590000 1.000000000000 H2 H 1.185946720000 0.666412260000 0.819377610000 1.000000000000 H3 H 0.803827060000 0.915673440000 0.436116610000 1.000000000000 H4 H 0.698695140000 0.487389260000 0.840899720000 1.000000000000 H5 H 1.062012150000 0.720841100000 0.720490530000 1.000000000000 H6 H 0.492336680000 0.840006890000 0.405644460000 1.000000000000 H7 H 0.082541140000 0.614221890000 0.496812310000 1.000000000000 H8 H 0.073977000000 0.526691690000 0.585188900000 1.000000000000 H9 H 0.230307190000 0.730268000000 0.427826620000 1.000000000000 H10 H 0.206805330000 0.476651780000 0.683444640000 1.000000000000 H11 H 0.949355950000 0.868724060000 0.535299270000 1.000000000000 H12 H 0.448461640000 0.483739300000 0.759142150000 1.000000000000 H13 H 0.815472510000 0.716794820000 0.641349610000 1.000000000000 #END data_mol4_opt_14-QR-14-383-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.0739 _cell_length_b 7.2291 _cell_length_c 24.9628 _cell_angle_alpha 90.0 _cell_angle_beta 103.8079 _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 0.447341130000 0.930244580000 0.336508070000 1.000000000000 C2 C 0.550465380000 0.860587250000 0.302166570000 1.000000000000 C3 C 0.232335660000 0.637084320000 -0.035407290000 1.000000000000 C4 C 0.278122360000 0.966762800000 0.315110000000 1.000000000000 C5 C 0.481736050000 0.829218330000 0.247275070000 1.000000000000 C6 C 0.061482460000 0.677281910000 -0.051693500000 1.000000000000 C7 C -0.283286680000 0.851663510000 0.009103110000 1.000000000000 C8 C -0.291632330000 0.947345120000 0.102342140000 1.000000000000 C9 C -0.202689990000 0.786994970000 -0.029048050000 1.000000000000 C10 C -0.218417250000 0.976667580000 0.156264970000 1.000000000000 C11 C 0.313870500000 0.665370980000 0.020394390000 1.000000000000 C12 C 0.030254850000 0.970250770000 0.234055130000 1.000000000000 C13 C 0.233780160000 0.834060520000 0.167109390000 1.000000000000 C14 C -0.194971900000 0.878022410000 0.065303300000 1.000000000000 C15 C -0.026028860000 0.744303220000 -0.013002580000 1.000000000000 C16 C 0.202393030000 0.935653770000 0.258132110000 1.000000000000 C17 C 0.305957160000 0.865499760000 0.223368680000 1.000000000000 C18 C -0.041215350000 0.938818310000 0.178233840000 1.000000000000 C19 C 0.061958500000 0.868367380000 0.142583970000 1.000000000000 C20 C -0.019090630000 0.837698260000 0.083978330000 1.000000000000 C21 C 0.067314940000 0.768765720000 0.043043850000 1.000000000000 N1 N 0.236284720000 0.727534930000 0.057593350000 1.000000000000 H1 H 0.503907460000 0.954249850000 0.379898830000 1.000000000000 H2 H 0.684274810000 0.832478700000 0.319840290000 1.000000000000 H3 H 0.303185480000 0.585533000000 -0.064067340000 1.000000000000 H4 H 0.199157590000 1.019873770000 0.341232920000 1.000000000000 H5 H 0.560076130000 0.776146620000 0.220967760000 1.000000000000 H6 H -0.008661070000 0.658534930000 -0.094193070000 1.000000000000 H7 H -0.418106950000 0.884986460000 -0.002570800000 1.000000000000 H8 H -0.425988880000 0.975900600000 0.085774090000 1.000000000000 H9 H -0.270730430000 0.767376780000 -0.071708600000 1.000000000000 H10 H -0.292594230000 1.029251250000 0.183915950000 1.000000000000 H11 H 0.449178690000 0.635367610000 0.035021310000 1.000000000000 H12 H -0.050932090000 1.023163360000 0.259520710000 1.000000000000 H13 H 0.314035010000 0.781474850000 0.141768250000 1.000000000000 #END data_mol4_opt_15-QR-15-8950-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 36.1476 _cell_length_b 4.4755 _cell_length_c 50.0246 _cell_angle_alpha 90.0 _cell_angle_beta 20.316 _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 0.001554540000 0.336973310000 0.176999370000 1.000000000000 C2 C -0.095543250000 0.447261480000 0.231962850000 1.000000000000 C3 C -0.157985270000 1.625570490000 0.145556990000 1.000000000000 C4 C 0.097275870000 0.423465170000 0.101551610000 1.000000000000 C5 C -0.094459620000 0.641297800000 0.210076270000 1.000000000000 C6 C -0.057313050000 1.697296990000 0.068727240000 1.000000000000 C7 C 0.222390720000 1.520423490000 -0.103991880000 1.000000000000 C8 C 0.304181280000 1.200923650000 -0.125511930000 1.000000000000 C9 C 0.137427120000 1.644060530000 -0.059084240000 1.000000000000 C10 C 0.299378330000 1.009258850000 -0.101415710000 1.000000000000 C11 C -0.166829040000 1.426900320000 0.173217910000 1.000000000000 C12 C 0.196772350000 0.721532780000 0.000511920000 1.000000000000 C13 C 0.005894210000 0.935726110000 0.108749080000 1.000000000000 C14 C 0.209335500000 1.319873860000 -0.073220090000 1.000000000000 C15 C 0.032628540000 1.573078550000 0.020567210000 1.000000000000 C16 C 0.101328420000 0.625277960000 0.076780520000 1.000000000000 C17 C 0.003603500000 0.736881350000 0.132017130000 1.000000000000 C18 C 0.198917600000 0.919073030000 -0.022473370000 1.000000000000 C19 C 0.100802940000 1.033138860000 0.032666680000 1.000000000000 C20 C 0.107123670000 1.240621820000 0.005660760000 1.000000000000 C21 C 0.016079100000 1.372703550000 0.053734730000 1.000000000000 N1 N -0.084744040000 1.307014380000 0.129998310000 1.000000000000 H1 H -0.000803030000 0.183455280000 0.195355910000 1.000000000000 H2 H -0.170616100000 0.376257250000 0.291477610000 1.000000000000 H3 H -0.228615710000 1.716913350000 0.184034650000 1.000000000000 H4 H 0.171475510000 0.339683780000 0.059507200000 1.000000000000 H5 H -0.168390530000 0.725747730000 0.251860380000 1.000000000000 H6 H -0.045187390000 1.849162440000 0.043872690000 1.000000000000 H7 H 0.302863770000 1.572397620000 -0.164917250000 1.000000000000 H8 H 0.380386920000 1.269310080000 -0.185342610000 1.000000000000 H9 H 0.148015460000 1.796306500000 -0.082921890000 1.000000000000 H10 H 0.371556550000 0.920420150000 -0.141426080000 1.000000000000 H11 H -0.245125960000 1.364010980000 0.233717740000 1.000000000000 H12 H 0.271872000000 0.640589230000 -0.042398200000 1.000000000000 H13 H -0.068498960000 1.016470190000 0.151218450000 1.000000000000 #END data_mol4_opt_19-QR-19-4048-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.3612 _cell_length_b 4.9406 _cell_length_c 14.9607 _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 0.957261440000 0.026393220000 0.888296630000 1.000000000000 C2 C 0.997673520000 -0.176672580000 0.845829060000 1.000000000000 C3 C 1.309332510000 -1.101240530000 1.083190370000 1.000000000000 C4 C 0.967722290000 0.088255150000 0.976438130000 1.000000000000 C5 C 1.047536850000 -0.312802090000 0.892599040000 1.000000000000 C6 C 1.315250210000 -1.019054100000 1.170517890000 1.000000000000 C7 C 1.234839260000 -0.526068600000 1.324417780000 1.000000000000 C8 C 1.142383100000 -0.193656850000 1.306290020000 1.000000000000 C9 C 1.277261210000 -0.724888800000 1.294132250000 1.000000000000 C10 C 1.093619480000 -0.064795160000 1.257640670000 1.000000000000 C11 C 1.259258740000 -0.972495430000 1.029997580000 1.000000000000 C12 C 1.032214790000 0.005529320000 1.117291310000 1.000000000000 C13 C 1.111013390000 -0.392606960000 1.033372270000 1.000000000000 C14 C 1.184801140000 -0.401400070000 1.267801290000 1.000000000000 C15 C 1.272028190000 -0.812446980000 1.203957430000 1.000000000000 C16 C 1.019219450000 -0.049479160000 1.027129470000 1.000000000000 C17 C 1.060052710000 -0.254416850000 0.984561500000 1.000000000000 C18 C 1.082845230000 -0.131591790000 1.165612890000 1.000000000000 C19 C 1.124390200000 -0.339574880000 1.123539090000 1.000000000000 C20 C 1.177083910000 -0.478842030000 1.177278010000 1.000000000000 C21 C 1.222465380000 -0.692360740000 1.144904660000 1.000000000000 N1 N 1.218125710000 -0.779123470000 1.058925900000 1.000000000000 H1 H 0.917994190000 0.132211040000 0.850222590000 1.000000000000 H2 H 0.988653390000 -0.222969460000 0.775955500000 1.000000000000 H3 H 1.341680990000 -1.259237970000 1.055493900000 1.000000000000 H4 H 0.936965290000 0.243174660000 1.008986790000 1.000000000000 H5 H 1.078433540000 -0.467866940000 0.860402800000 1.000000000000 H6 H 1.352867070000 -1.110642060000 1.214988100000 1.000000000000 H7 H 1.238216690000 -0.457353800000 1.393134270000 1.000000000000 H8 H 1.150534860000 -0.142565080000 1.375998720000 1.000000000000 H9 H 1.315166650000 -0.818741280000 1.337610330000 1.000000000000 H10 H 1.061782540000 0.091837760000 1.287392220000 1.000000000000 H11 H 1.252833950000 -1.031608580000 0.960448150000 1.000000000000 H12 H 1.002058600000 0.160123840000 1.151025860000 1.000000000000 H13 H 1.141023470000 -0.545946960000 1.000042140000 1.000000000000 #END data_mol4_opt_14-QR-14-623-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.9483 _cell_length_b 22.9379 _cell_length_c 14.6856 _cell_angle_alpha 90.0 _cell_angle_beta 17.2769 _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 0.410911100000 0.787197260000 0.981197050000 1.000000000000 C2 C 0.546457870000 0.739133550000 0.906010990000 1.000000000000 C3 C -0.148305720000 0.396957180000 1.537180590000 1.000000000000 C4 C 0.139378010000 0.780069600000 1.175543290000 1.000000000000 C5 C 0.407002930000 0.685138130000 1.027098050000 1.000000000000 C6 C -0.420428330000 0.395602930000 1.730657410000 1.000000000000 C7 C -0.910679820000 0.496456640000 2.036044650000 1.000000000000 C8 C -0.864812090000 0.600391730000 1.960036640000 1.000000000000 C9 C -0.811164370000 0.446403140000 1.986457570000 1.000000000000 C10 C -0.718824670000 0.652886570000 1.834715370000 1.000000000000 C11 C 0.011509200000 0.450715570000 1.401620800000 1.000000000000 C12 C -0.289937280000 0.714639460000 1.505879900000 1.000000000000 C13 C -0.021596520000 0.620708940000 1.356255060000 1.000000000000 C14 C -0.740279180000 0.549992990000 1.893122900000 1.000000000000 C15 C -0.530514520000 0.446918060000 1.787480910000 1.000000000000 C16 C -0.012100670000 0.724449700000 1.305818090000 1.000000000000 C17 C 0.123900840000 0.675877840000 1.230482400000 1.000000000000 C18 C -0.434206250000 0.659882100000 1.630722850000 1.000000000000 C19 C -0.299056290000 0.610377160000 1.556117110000 1.000000000000 C20 C -0.459509990000 0.553481860000 1.693111940000 1.000000000000 C21 C -0.352557030000 0.499792370000 1.639526520000 1.000000000000 N1 N -0.084363560000 0.499411000000 1.449517730000 1.000000000000 H1 H 0.524541650000 0.829660510000 0.883195910000 1.000000000000 H2 H 0.761657670000 0.745603170000 0.751629030000 1.000000000000 H3 H -0.057466800000 0.358359970000 1.488697150000 1.000000000000 H4 H 0.035441140000 0.816680490000 1.233330380000 1.000000000000 H5 H 0.509877420000 0.648384530000 0.970114150000 1.000000000000 H6 H -0.554384650000 0.355446790000 1.842168150000 1.000000000000 H7 H -1.124385330000 0.496699030000 2.187193030000 1.000000000000 H8 H -1.080710780000 0.595181390000 2.114869500000 1.000000000000 H9 H -0.942009210000 0.405863580000 2.095932320000 1.000000000000 H10 H -0.814773530000 0.690711160000 1.886602490000 1.000000000000 H11 H 0.228178000000 0.453702480000 1.246710020000 1.000000000000 H12 H -0.397878070000 0.750734390000 1.566881320000 1.000000000000 H13 H 0.084924110000 0.584840390000 1.296226270000 1.000000000000 #END data_mol4_opt_14-QR-14-7277-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.0662 _cell_length_b 10.1135 _cell_length_c 12.2825 _cell_angle_alpha 90.0 _cell_angle_beta 37.1763 _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 0.496070890000 0.991086520000 0.679434110000 1.000000000000 C2 C 0.414828440000 1.071404070000 0.723131310000 1.000000000000 C3 C -0.307582690000 1.042911570000 1.675983470000 1.000000000000 C4 C 0.458656610000 0.897451350000 0.798107940000 1.000000000000 C5 C 0.298186200000 1.056054690000 0.884463960000 1.000000000000 C6 C -0.333999600000 0.945160540000 1.782155290000 1.000000000000 C7 C -0.181711620000 0.701805810000 1.766927780000 1.000000000000 C8 C 0.023426230000 0.650770960000 1.541749450000 1.000000000000 C9 C -0.269870470000 0.770457830000 1.829118140000 1.000000000000 C10 C 0.137761220000 0.669494380000 1.381175340000 1.000000000000 C11 C -0.189603560000 1.065812520000 1.507529080000 1.000000000000 C12 C 0.294650890000 0.784613950000 1.093577140000 1.000000000000 C13 C 0.136207690000 0.942857430000 1.177926700000 1.000000000000 C14 C -0.063241830000 0.728681830000 1.594840290000 1.000000000000 C15 C -0.244353290000 0.871821300000 1.721177790000 1.000000000000 C16 C 0.337821070000 0.878803410000 0.967275700000 1.000000000000 C17 C 0.255639440000 0.959621660000 1.011857580000 1.000000000000 C18 C 0.176110540000 0.768012610000 1.258237530000 1.000000000000 C19 C 0.092077690000 0.849163300000 1.305285920000 1.000000000000 C20 C -0.031991510000 0.828115010000 1.480600520000 1.000000000000 C21 C -0.126509030000 0.901861300000 1.547490480000 1.000000000000 N1 N -0.103789560000 0.999323610000 1.446327510000 1.000000000000 H1 H 0.588143860000 1.004588870000 0.551019330000 1.000000000000 H2 H 0.446070050000 1.145080630000 0.627450410000 1.000000000000 H3 H -0.374303320000 1.100993180000 1.718841070000 1.000000000000 H4 H 0.520476940000 0.836018930000 0.765055090000 1.000000000000 H5 H 0.235997880000 1.117196170000 0.918216110000 1.000000000000 H6 H -0.423392690000 0.922780690000 1.913617660000 1.000000000000 H7 H -0.199903320000 0.624220620000 1.847957910000 1.000000000000 H8 H -0.005492350000 0.575959850000 1.634671860000 1.000000000000 H9 H -0.359734460000 0.749454160000 1.960154020000 1.000000000000 H10 H 0.202599140000 0.610132670000 1.342374870000 1.000000000000 H11 H -0.164869680000 1.142409080000 1.419244010000 1.000000000000 H12 H 0.355105150000 0.722045780000 1.062909680000 1.000000000000 H13 H 0.076060700000 1.004755770000 1.208617980000 1.000000000000 #END data_mol4_opt_14-QR-14-3489-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1107 _cell_length_b 14.885 _cell_length_c 25.408 _cell_angle_alpha 90.0 _cell_angle_beta 63.930499999999995 _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 0.927196220000 0.157473910000 0.520010660000 1.000000000000 C2 C 0.864204250000 0.118275390000 0.474273610000 1.000000000000 C3 C 1.145128020000 0.368193380000 0.162489440000 1.000000000000 C4 C 1.044008520000 0.244469700000 0.515718250000 1.000000000000 C5 C 0.919675970000 0.167081450000 0.425381770000 1.000000000000 C6 C 1.258441400000 0.454608880000 0.163686030000 1.000000000000 C7 C 1.470088780000 0.601703230000 0.261703830000 1.000000000000 C8 C 1.458694510000 0.578524530000 0.357742590000 1.000000000000 C9 C 1.424837740000 0.574295210000 0.214358460000 1.000000000000 C10 C 1.401243640000 0.527830270000 0.405157220000 1.000000000000 C11 C 1.081665520000 0.312985220000 0.210962300000 1.000000000000 C12 C 1.223209070000 0.386414010000 0.458714380000 1.000000000000 C13 C 1.099589300000 0.308780190000 0.369272050000 1.000000000000 C14 C 1.402014990000 0.543143650000 0.309880740000 1.000000000000 C15 C 1.307190790000 0.485195580000 0.212327720000 1.000000000000 C16 C 1.104429060000 0.297228000000 0.465425520000 1.000000000000 C17 C 1.041357360000 0.257937630000 0.419208360000 1.000000000000 C18 C 1.280540580000 0.436803910000 0.409161560000 1.000000000000 C19 C 1.218731370000 0.397928460000 0.362056700000 1.000000000000 C20 C 1.283449140000 0.453684000000 0.310641650000 1.000000000000 C21 C 1.235742910000 0.424282240000 0.259827410000 1.000000000000 N1 N 1.124099550000 0.339268140000 0.257050690000 1.000000000000 H1 H 0.881804050000 0.117827700000 0.558428170000 1.000000000000 H2 H 0.771732030000 0.049263000000 0.478435720000 1.000000000000 H3 H 1.105281210000 0.342650260000 0.125825510000 1.000000000000 H4 H 1.092172440000 0.274539030000 0.550566260000 1.000000000000 H5 H 0.871979920000 0.137363370000 0.390409820000 1.000000000000 H6 H 1.312232620000 0.500492970000 0.127600110000 1.000000000000 H7 H 1.560090740000 0.669522490000 0.263827810000 1.000000000000 H8 H 1.549767520000 0.647530970000 0.354809220000 1.000000000000 H9 H 1.477269160000 0.619221970000 0.177889720000 1.000000000000 H10 H 1.445167550000 0.555196400000 0.441089740000 1.000000000000 H11 H 0.991816200000 0.244037090000 0.211773800000 1.000000000000 H12 H 1.272411650000 0.417755220000 0.493137540000 1.000000000000 H13 H 1.050771370000 0.277855130000 0.335078550000 1.000000000000 #END data_mol4_opt_14-QR-14-3077-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.086 _cell_length_b 14.8563 _cell_length_c 25.4212 _cell_angle_alpha 90.0 _cell_angle_beta 115.22000000000001 _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 0.079978630000 0.658446780000 0.020127350000 1.000000000000 C2 C 0.139837560000 0.618494940000 -0.025859310000 1.000000000000 C3 C -0.139594240000 0.866516880000 -0.337373950000 1.000000000000 C4 C -0.036369660000 0.745671680000 0.015918340000 1.000000000000 C5 C 0.081844040000 0.666801340000 -0.074906050000 1.000000000000 C6 C -0.259056950000 0.952661090000 -0.336580790000 1.000000000000 C7 C -0.478997110000 1.100296030000 -0.239095700000 1.000000000000 C8 C -0.463491380000 1.078219480000 -0.142773630000 1.000000000000 C9 C -0.433087750000 1.072464740000 -0.286405230000 1.000000000000 C10 C -0.402029520000 1.028130210000 -0.095095610000 1.000000000000 C11 C -0.072328600000 0.811893810000 -0.288655590000 1.000000000000 C12 C -0.218819080000 0.887230420000 -0.041240900000 1.000000000000 C13 C -0.099752600000 0.808250790000 -0.131056230000 1.000000000000 C14 C -0.407185890000 1.042304830000 -0.190679980000 1.000000000000 C15 C -0.310288620000 0.983539900000 -0.288107310000 1.000000000000 C16 C -0.099535500000 0.797910200000 -0.034543420000 1.000000000000 C17 C -0.039362320000 0.757881510000 -0.080992970000 1.000000000000 C18 C -0.278949020000 0.937096310000 -0.090968020000 1.000000000000 C19 C -0.218500150000 0.897602990000 -0.138191910000 1.000000000000 C20 C -0.285145630000 0.952904470000 -0.189714130000 1.000000000000 C21 C -0.235237850000 0.923171880000 -0.240380000000 1.000000000000 N1 N -0.117322960000 0.838429280000 -0.242743410000 1.000000000000 H1 H 0.127252240000 0.619181530000 0.058658500000 1.000000000000 H2 H 0.232039020000 0.549315340000 -0.021756220000 1.000000000000 H3 H -0.097424210000 0.840784390000 -0.373879270000 1.000000000000 H4 H -0.082333080000 0.776300100000 0.050942920000 1.000000000000 H5 H 0.127369430000 0.636526480000 -0.110052170000 1.000000000000 H6 H -0.315512840000 0.998135850000 -0.372834530000 1.000000000000 H7 H -0.572302230000 1.168038250000 -0.237176470000 1.000000000000 H8 H -0.557166470000 1.147166490000 -0.145859230000 1.000000000000 H9 H -0.488181360000 1.116976590000 -0.323042150000 1.000000000000 H10 H -0.445161640000 1.055941370000 -0.059091660000 1.000000000000 H11 H 0.022848240000 0.743212060000 -0.287491350000 1.000000000000 H12 H -0.266886400000 0.919042470000 -0.006718740000 1.000000000000 H13 H -0.052458610000 0.776825860000 -0.165377100000 1.000000000000 #END data_mol4_opt_14-QR-14-1997-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.39 _cell_length_b 16.863 _cell_length_c 15.646 _cell_angle_alpha 90.0 _cell_angle_beta 91.7767 _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 0.142632760000 0.980468690000 0.840096340000 1.000000000000 C2 C 0.335047270000 1.023248750000 0.883937190000 1.000000000000 C3 C 1.363866140000 1.325487220000 0.662804330000 1.000000000000 C4 C 0.112351770000 0.986169080000 0.753135640000 1.000000000000 C5 C 0.492350140000 1.070669460000 0.839690740000 1.000000000000 C6 C 1.315996010000 1.325580660000 0.576106170000 1.000000000000 C7 C 0.876012000000 1.234234800000 0.419267490000 1.000000000000 C8 C 0.528828780000 1.142358800000 0.433213620000 1.000000000000 C9 C 1.066706110000 1.278968480000 0.451304940000 1.000000000000 C10 C 0.377455180000 1.096394280000 0.479451310000 1.000000000000 C11 C 1.211021330000 1.278419430000 0.713479780000 1.000000000000 C12 C 0.250812800000 1.042983530000 0.616163490000 1.000000000000 C13 C 0.627003920000 1.126710340000 0.702830820000 1.000000000000 C14 C 0.726071230000 1.187385190000 0.473338670000 1.000000000000 C15 C 1.119492420000 1.279568830000 0.540809360000 1.000000000000 C16 C 0.272867110000 1.034986710000 0.705061690000 1.000000000000 C17 C 0.467028650000 1.078236050000 0.749033450000 1.000000000000 C18 C 0.409846460000 1.091049020000 0.570398560000 1.000000000000 C19 C 0.606501210000 1.135236230000 0.613990880000 1.000000000000 C20 C 0.769294400000 1.185223670000 0.562989310000 1.000000000000 C21 C 0.973374460000 1.233315750000 0.597313130000 1.000000000000 N1 N 1.026342840000 1.234762670000 0.682751680000 1.000000000000 H1 H 0.019755090000 0.943178220000 0.876168270000 1.000000000000 H2 H 0.356210100000 1.018009330000 0.952846190000 1.000000000000 H3 H 1.513125380000 1.360148150000 0.691894020000 1.000000000000 H4 H -0.034288320000 0.953567690000 0.719534200000 1.000000000000 H5 H 0.639254380000 1.103397150000 0.872950420000 1.000000000000 H6 H 1.427182920000 1.360716310000 0.533571420000 1.000000000000 H7 H 0.833439120000 1.233259190000 0.351065500000 1.000000000000 H8 H 0.504201270000 1.146270230000 0.364282230000 1.000000000000 H9 H 1.179825870000 1.314452340000 0.409768120000 1.000000000000 H10 H 0.228750900000 1.062632620000 0.448504220000 1.000000000000 H11 H 1.242470900000 1.276681580000 0.782471120000 1.000000000000 H12 H 0.105493870000 1.010753300000 0.581358720000 1.000000000000 H13 H 0.771396880000 1.158707910000 0.737207790000 1.000000000000 #END data_mol4_opt_14-QR-14-2889-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.1313 _cell_length_b 4.4007 _cell_length_c 79.2977 _cell_angle_alpha 90.0 _cell_angle_beta 13.5264 _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 0.767438150000 0.334163370000 0.967522620000 1.000000000000 C2 C 0.909925100000 0.430821730000 0.953118480000 1.000000000000 C3 C 2.531267220000 1.607901610000 0.624194970000 1.000000000000 C4 C 0.896111440000 0.433200930000 0.925480880000 1.000000000000 C5 C 1.177556090000 0.624165930000 0.897020650000 1.000000000000 C6 C 2.638951660000 1.688190850000 0.585755440000 1.000000000000 C7 C 2.420148000000 1.539380670000 0.587199840000 1.000000000000 C8 C 1.987462560000 1.231318640000 0.664669360000 1.000000000000 C9 C 2.582845330000 1.653543870000 0.566651500000 1.000000000000 C10 C 1.722992050000 1.040916630000 0.720695560000 1.000000000000 C11 C 2.256702610000 1.409820170000 0.682970170000 1.000000000000 C12 C 1.316699430000 0.742720840000 0.821840710000 1.000000000000 C13 C 1.593455070000 0.931207080000 0.794224610000 1.000000000000 C14 C 2.142574240000 1.338845760000 0.647270570000 1.000000000000 C15 C 2.475631920000 1.572810290000 0.605645810000 1.000000000000 C16 C 1.174728580000 0.634571540000 0.866617300000 1.000000000000 C17 C 1.319009720000 0.732634250000 0.851937510000 1.000000000000 C18 C 1.589225580000 0.939527090000 0.764551890000 1.000000000000 C19 C 1.737119450000 1.041068220000 0.749178850000 1.000000000000 C20 C 2.023916280000 1.248975120000 0.688246930000 1.000000000000 C21 C 2.197942900000 1.371927010000 0.666293770000 1.000000000000 N1 N 2.098600530000 1.297768050000 0.703013960000 1.000000000000 H1 H 0.555531250000 0.180929720000 1.012177580000 1.000000000000 H2 H 0.804646430000 0.350027140000 0.987002740000 1.000000000000 H3 H 2.651013540000 1.692531260000 0.610352990000 1.000000000000 H4 H 0.787882760000 0.359704830000 0.936351030000 1.000000000000 H5 H 1.286738480000 0.698387300000 0.885908660000 1.000000000000 H6 H 2.849384680000 1.840435160000 0.539862140000 1.000000000000 H7 H 2.499085450000 1.599278130000 0.557965170000 1.000000000000 H8 H 2.088768360000 1.307657110000 0.631435970000 1.000000000000 H9 H 2.793656990000 1.805982200000 0.520922440000 1.000000000000 H10 H 1.607357650000 0.961125890000 0.733433260000 1.000000000000 H11 H 2.163229880000 1.340611220000 0.714897780000 1.000000000000 H12 H 1.212302620000 0.671457910000 0.831767640000 1.000000000000 H13 H 1.697580960000 1.002090920000 0.784242450000 1.000000000000 #END data_mol4_opt_14-QR-14-5126-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.1523 _cell_length_b 17.404 _cell_length_c 26.5759 _cell_angle_alpha 90.0 _cell_angle_beta 36.4965 _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 0.043163910000 0.985782240000 0.647558470000 1.000000000000 C2 C 0.410145080000 1.031410870000 0.603773570000 1.000000000000 C3 C 0.587662840000 1.328159360000 0.822615400000 1.000000000000 C4 C -0.329524510000 0.987951350000 0.733989230000 1.000000000000 C5 C 0.395149760000 1.078064530000 0.647545840000 1.000000000000 C6 C 0.195497310000 1.325817260000 0.908665690000 1.000000000000 C7 C -0.872367520000 1.228444100000 1.064693560000 1.000000000000 C8 C -1.169122930000 1.135283490000 1.051220060000 1.000000000000 C9 C -0.552067210000 1.274910890000 1.032714030000 1.000000000000 C10 C -1.139673680000 1.089924690000 1.005494750000 1.000000000000 C11 C 0.632989130000 1.281899630000 0.772478200000 1.000000000000 C12 C -0.728717180000 1.040487410000 0.869885690000 1.000000000000 C13 C -0.006856370000 1.129548810000 0.783365970000 1.000000000000 C14 C -0.810755240000 1.182554190000 1.011178870000 1.000000000000 C15 C -0.144255490000 1.278242950000 0.943851210000 1.000000000000 C16 C -0.356395290000 1.035903160000 0.781556810000 1.000000000000 C17 C 0.012971070000 1.081971240000 0.737645120000 1.000000000000 C18 C -0.748033930000 1.087780570000 0.915159450000 1.000000000000 C19 C -0.377015430000 1.134514260000 0.871653930000 1.000000000000 C20 C -0.412761370000 1.183389080000 0.922144790000 1.000000000000 C21 C -0.069238220000 1.233078880000 0.887913710000 1.000000000000 N1 N 0.323207960000 1.236907990000 0.803112970000 1.000000000000 H1 H 0.060776970000 0.949164440000 0.611864960000 1.000000000000 H2 H 0.702625720000 1.028943880000 0.535288920000 1.000000000000 H3 H 0.854868570000 1.364019430000 0.793633990000 1.000000000000 H4 H -0.610024540000 0.953204050000 0.767542980000 1.000000000000 H5 H 0.674586010000 1.112920640000 0.614332000000 1.000000000000 H6 H 0.140258340000 1.360128770000 0.950774090000 1.000000000000 H7 H -1.185263170000 1.225271870000 1.132421380000 1.000000000000 H8 H -1.466352230000 1.136906600000 1.119671410000 1.000000000000 H9 H -0.601413310000 1.309614850000 1.073829380000 1.000000000000 H10 H -1.412389710000 1.054356140000 1.036384480000 1.000000000000 H11 H 0.938472520000 1.282003640000 0.704016970000 1.000000000000 H12 H -1.013027380000 1.006253040000 0.904612100000 1.000000000000 H13 H 0.274675380000 1.163598190000 0.749057440000 1.000000000000 #END data_mol4_opt_61-QR-61-1283-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.2782 _cell_length_b 14.175 _cell_length_c 17.8138 _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 0.470469030000 0.957721840000 0.898083160000 1.000000000000 C2 C 0.409931100000 1.045718770000 0.897018410000 1.000000000000 C3 C -0.179316880000 1.192667750000 1.156599970000 1.000000000000 C4 C 0.433338050000 0.886673590000 0.944499100000 1.000000000000 C5 C 0.313766640000 1.060446820000 0.942419220000 1.000000000000 C6 C -0.208396710000 1.115912690000 1.199850410000 1.000000000000 C7 C -0.102883360000 0.872667830000 1.233194380000 1.000000000000 C8 C 0.060582620000 0.780207500000 1.181182160000 1.000000000000 C9 C -0.169545970000 0.952114650000 1.239165700000 1.000000000000 C10 C 0.155248180000 0.768812480000 1.135561560000 1.000000000000 C11 C -0.081405900000 1.183985800000 1.108203420000 1.000000000000 C12 C 0.291569100000 0.829500350000 1.040972800000 1.000000000000 C13 C 0.173760230000 1.002387790000 1.038521470000 1.000000000000 C14 C -0.004292620000 0.867265340000 1.183200150000 1.000000000000 C15 C -0.141026440000 1.032227780000 1.194808180000 1.000000000000 C16 C 0.333506410000 0.899595770000 0.992496400000 1.000000000000 C17 C 0.272262080000 0.988228030000 0.991606630000 1.000000000000 C18 C 0.193746340000 0.843627700000 1.087440440000 1.000000000000 C19 C 0.131158830000 0.932886510000 1.087266380000 1.000000000000 C20 C 0.028598360000 0.944476490000 1.137340800000 1.000000000000 C21 C -0.042728070000 1.029681700000 1.143882310000 1.000000000000 N1 N -0.016664160000 1.107059790000 1.102026110000 1.000000000000 H1 H 0.546467830000 0.947285630000 0.861736400000 1.000000000000 H2 H 0.440621240000 1.101189490000 0.859886450000 1.000000000000 H3 H -0.229163270000 1.257906210000 1.159163770000 1.000000000000 H4 H 0.479364290000 0.819455500000 0.945398770000 1.000000000000 H5 H 0.267422890000 1.127502100000 0.941754220000 1.000000000000 H6 H -0.282927350000 1.118187550000 1.238344340000 1.000000000000 H7 H -0.123566190000 0.810990220000 1.266765740000 1.000000000000 H8 H 0.031441720000 0.723397390000 1.217552270000 1.000000000000 H9 H -0.244359950000 0.955675280000 1.277330740000 1.000000000000 H10 H 0.203750840000 0.702733540000 1.134501140000 1.000000000000 H11 H -0.055294060000 1.243141500000 1.072986090000 1.000000000000 H12 H 0.336307300000 0.761703830000 1.042613840000 1.000000000000 H13 H 0.129188670000 1.069564220000 1.036964250000 1.000000000000 #END data_mol4_opt_15-QR-15-11609-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 33.4022 _cell_length_b 4.5468 _cell_length_c 19.1342 _cell_angle_alpha 90.0 _cell_angle_beta 73.9918 _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 0.066444460000 0.606267800000 0.243260640000 1.000000000000 C2 C 0.109193240000 0.663187000000 0.208695180000 1.000000000000 C3 C 0.265644780000 1.780711890000 0.360207940000 1.000000000000 C4 C 0.046862740000 0.740689670000 0.307613300000 1.000000000000 C5 C 0.131286730000 0.853135680000 0.239373410000 1.000000000000 C6 C 0.242459180000 1.903272140000 0.424158830000 1.000000000000 C7 C 0.134768300000 1.876675470000 0.543901660000 1.000000000000 C8 C 0.072486980000 1.607557820000 0.537703210000 1.000000000000 C9 C 0.175511080000 1.952982260000 0.518271230000 1.000000000000 C10 C 0.051901300000 1.417989260000 0.505585020000 1.000000000000 C11 C 0.245485630000 1.582193820000 0.324827670000 1.000000000000 C12 C 0.050516500000 1.083579650000 0.406688440000 1.000000000000 C13 C 0.134335040000 1.192929550000 0.338502910000 1.000000000000 C14 C 0.115692240000 1.674122860000 0.505986670000 1.000000000000 C15 C 0.200008850000 1.828988180000 0.452140720000 1.000000000000 C16 C 0.068928530000 0.939778330000 0.341059200000 1.000000000000 C17 C 0.112037120000 0.997655020000 0.306392450000 1.000000000000 C18 C 0.072673700000 1.277501490000 0.438448240000 1.000000000000 C19 C 0.116271410000 1.337586330000 0.404126800000 1.000000000000 C20 C 0.138337230000 1.543398630000 0.439751690000 1.000000000000 C21 C 0.182028810000 1.624780260000 0.412385490000 1.000000000000 N1 N 0.205969730000 1.508034770000 0.349312940000 1.000000000000 H1 H 0.049423340000 0.455199670000 0.218180690000 1.000000000000 H2 H 0.124187250000 0.554668260000 0.157738150000 1.000000000000 H3 H 0.298279080000 1.832991990000 0.337303070000 1.000000000000 H4 H 0.014242800000 0.697678530000 0.334084330000 1.000000000000 H5 H 0.163902720000 0.896939880000 0.213152780000 1.000000000000 H6 H 0.256219210000 2.057825030000 0.454075420000 1.000000000000 H7 H 0.115697290000 1.969420710000 0.594356500000 1.000000000000 H8 H 0.056684370000 1.714097740000 0.588540220000 1.000000000000 H9 H 0.189791910000 2.107103600000 0.547432410000 1.000000000000 H10 H 0.019244600000 1.368978460000 0.530039880000 1.000000000000 H11 H 0.262720890000 1.479941780000 0.274037200000 1.000000000000 H12 H 0.017890850000 1.043802910000 0.433965720000 1.000000000000 H13 H 0.166697830000 1.232878520000 0.311526970000 1.000000000000 #END data_mol4_opt_14-QR-14-799-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9368 _cell_length_b 15.9563 _cell_length_c 22.5218 _cell_angle_alpha 90.0 _cell_angle_beta 101.79150000000001 _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 0.486412470000 0.583340940000 0.780190970000 1.000000000000 C2 C 0.476188760000 0.525862090000 0.731599630000 1.000000000000 C3 C 1.011536120000 0.627740130000 0.398329680000 1.000000000000 C4 C 0.589934100000 0.664436960000 0.775037170000 1.000000000000 C5 C 0.569814090000 0.550942840000 0.679067930000 1.000000000000 C6 C 1.106757520000 0.710529530000 0.398533500000 1.000000000000 C7 C 1.193673280000 0.893521710000 0.501117840000 1.000000000000 C8 C 1.092806310000 0.913558310000 0.603724440000 1.000000000000 C9 C 1.200140930000 0.846672450000 0.451009220000 1.000000000000 C10 C 0.998923710000 0.886065340000 0.654807630000 1.000000000000 C11 C 0.911527440000 0.596400790000 0.450555440000 1.000000000000 C12 C 0.796577940000 0.774771250000 0.713158240000 1.000000000000 C13 C 0.776240670000 0.661471370000 0.618256350000 1.000000000000 C14 C 1.090019350000 0.858855180000 0.553048020000 1.000000000000 C15 C 1.102006790000 0.760934570000 0.449864470000 1.000000000000 C16 C 0.689099300000 0.692668240000 0.720970930000 1.000000000000 C17 C 0.679267600000 0.634897170000 0.671886820000 1.000000000000 C18 C 0.892409840000 0.801066550000 0.659891970000 1.000000000000 C19 C 0.884521110000 0.743338880000 0.609973430000 1.000000000000 C20 C 0.988423780000 0.773956480000 0.554752000000 1.000000000000 C21 C 0.996121810000 0.723723720000 0.501081390000 1.000000000000 N1 N 0.903825050000 0.641581900000 0.499196020000 1.000000000000 H1 H 0.411307290000 0.562394950000 0.821470510000 1.000000000000 H2 H 0.393513520000 0.461863600000 0.736500310000 1.000000000000 H3 H 1.012484040000 0.587384800000 0.359689600000 1.000000000000 H4 H 0.597864610000 0.708420620000 0.812044800000 1.000000000000 H5 H 0.562400050000 0.507240610000 0.641928160000 1.000000000000 H6 H 1.186784720000 0.738426520000 0.359631680000 1.000000000000 H7 H 1.268216070000 0.959049890000 0.502649450000 1.000000000000 H8 H 1.173076570000 0.978021190000 0.599920270000 1.000000000000 H9 H 1.279374310000 0.873488940000 0.411707280000 1.000000000000 H10 H 1.002191800000 0.927912590000 0.692884870000 1.000000000000 H11 H 0.834358800000 0.531129000000 0.452302070000 1.000000000000 H12 H 0.805778950000 0.819756690000 0.749626930000 1.000000000000 H13 H 0.767142660000 0.616974150000 0.582000470000 1.000000000000 #END data_mol4_opt_15-QR-15-6673-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.175 _cell_length_b 4.459 _cell_length_c 49.2439 _cell_angle_alpha 90.0 _cell_angle_beta 146.17 _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 0.238116000000 0.355411840000 0.857672200000 1.000000000000 C2 C 0.282327780000 0.254173030000 0.899771200000 1.000000000000 C3 C 0.095426570000 0.744200240000 0.983079370000 1.000000000000 C4 C 0.157108020000 0.553586870000 0.826154790000 1.000000000000 C5 C 0.244390330000 0.353688970000 0.909287270000 1.000000000000 C6 C 0.015059300000 0.944013530000 0.949099570000 1.000000000000 C7 C -0.136739840000 1.309032290000 0.835369830000 1.000000000000 C8 C -0.130282050000 1.280373320000 0.788352360000 1.000000000000 C9 C -0.103877980000 1.233525780000 0.873512640000 1.000000000000 C10 C -0.090558340000 1.175796870000 0.780319270000 1.000000000000 C11 C 0.139251650000 0.629604400000 0.976210340000 1.000000000000 C12 C 0.033154530000 0.864620170000 0.804061950000 1.000000000000 C13 C 0.120308570000 0.664037160000 0.886653320000 1.000000000000 C14 C -0.089716640000 1.186690870000 0.829986410000 1.000000000000 C15 C -0.020724170000 1.027567550000 0.909100060000 1.000000000000 C16 C 0.115709600000 0.661842900000 0.834957550000 1.000000000000 C17 C 0.160047790000 0.560212750000 0.877353520000 1.000000000000 C18 C -0.006128140000 0.967655200000 0.813364060000 1.000000000000 C19 C 0.037738890000 0.866388640000 0.855997590000 1.000000000000 C20 C -0.006414850000 0.981030750000 0.864219900000 1.000000000000 C21 C 0.028629500000 0.899682340000 0.905039180000 1.000000000000 N1 N 0.107906870000 0.702635240000 0.939379910000 1.000000000000 H1 H 0.269155810000 0.274267600000 0.850708520000 1.000000000000 H2 H 0.346460460000 0.097141940000 0.924326620000 1.000000000000 H3 H 0.124668400000 0.675413610000 1.014166910000 1.000000000000 H4 H 0.123258040000 0.631231290000 0.794013380000 1.000000000000 H5 H 0.277925600000 0.276810070000 0.941361200000 1.000000000000 H6 H -0.022077390000 1.040253160000 0.952332410000 1.000000000000 H7 H -0.200209490000 1.465811150000 0.807899740000 1.000000000000 H8 H -0.194190380000 1.438374450000 0.763302160000 1.000000000000 H9 H -0.140058490000 1.327469060000 0.877341430000 1.000000000000 H10 H -0.121839300000 1.247854740000 0.748709930000 1.000000000000 H11 H 0.203044080000 0.470550710000 1.002264550000 1.000000000000 H12 H -0.001672530000 0.945311810000 0.771750700000 1.000000000000 H13 H 0.154765190000 0.584449310000 0.918697980000 1.000000000000 #END data_mol4_opt_61-QR-61-1278-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.5597 _cell_length_b 17.6561 _cell_length_c 13.0132 _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 0.452514960000 0.075410880000 0.435238800000 1.000000000000 C2 C 0.553828470000 0.110543450000 0.424793400000 1.000000000000 C3 C 0.848864870000 0.234597250000 -0.125913170000 1.000000000000 C4 C 0.393167260000 0.058245510000 0.350157490000 1.000000000000 C5 C 0.593237790000 0.127633850000 0.329495660000 1.000000000000 C6 C 0.782462520000 0.213935800000 -0.204891280000 1.000000000000 C7 C 0.519872940000 0.123350340000 -0.241137470000 1.000000000000 C8 C 0.387488510000 0.073276550000 -0.121375660000 1.000000000000 C9 C 0.614153240000 0.157004350000 -0.264136080000 1.000000000000 C10 C 0.351573180000 0.057569770000 -0.025826320000 1.000000000000 C11 C 0.814758790000 0.219284940000 -0.025096020000 1.000000000000 C12 C 0.374697930000 0.058911090000 0.160165200000 1.000000000000 C13 C 0.573318490000 0.127943830000 0.140657420000 1.000000000000 C14 C 0.488777860000 0.108963110000 -0.137514870000 1.000000000000 C15 C 0.684043830000 0.178688150000 -0.183528850000 1.000000000000 C16 C 0.431793580000 0.075237550000 0.249759240000 1.000000000000 C17 C 0.533886270000 0.110684790000 0.238909720000 1.000000000000 C18 C 0.413977680000 0.076007000000 0.062720210000 1.000000000000 C19 C 0.516894240000 0.111978870000 0.050589350000 1.000000000000 C20 C 0.554864850000 0.128998140000 -0.053730880000 1.000000000000 C21 C 0.655807040000 0.165216320000 -0.078416690000 1.000000000000 N1 N 0.723584410000 0.186483780000 -0.002353720000 1.000000000000 H1 H 0.422546740000 0.062268240000 0.511321940000 1.000000000000 H2 H 0.599715830000 0.123728830000 0.493062100000 1.000000000000 H3 H 0.924863690000 0.261759040000 -0.139703830000 1.000000000000 H4 H 0.315849710000 0.031418630000 0.357926220000 1.000000000000 H5 H 0.670477050000 0.154455050000 0.321274590000 1.000000000000 H6 H 0.804200240000 0.224264140000 -0.284381490000 1.000000000000 H7 H 0.465678710000 0.106552770000 -0.301896550000 1.000000000000 H8 H 0.340146720000 0.059185800000 -0.188403500000 1.000000000000 H9 H 0.637211470000 0.167771080000 -0.343129820000 1.000000000000 H10 H 0.274840080000 0.030630810000 -0.014451450000 1.000000000000 H11 H 0.864926970000 0.234776210000 0.039727780000 1.000000000000 H12 H 0.297244100000 0.031969960000 0.166311660000 1.000000000000 H13 H 0.650160900000 0.154631430000 0.134356930000 1.000000000000 #END data_mol4_opt_19-QR-19-6540-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.0871 _cell_length_b 18.0062 _cell_length_c 4.3521 _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 0.231973490000 0.390518310000 0.002801130000 1.000000000000 C2 C 0.202837020000 0.326904070000 -0.148332600000 1.000000000000 C3 C 0.365435110000 -0.106713600000 -0.027592220000 1.000000000000 C4 C 0.292685720000 0.384445240000 0.188834060000 1.000000000000 C5 C 0.235158810000 0.258801290000 -0.109565580000 1.000000000000 C6 C 0.426181510000 -0.105378650000 0.161484490000 1.000000000000 C7 C 0.533293700000 0.030359690000 0.617019270000 1.000000000000 C8 C 0.520716390000 0.164003660000 0.700662550000 1.000000000000 C9 C 0.512218810000 -0.035379560000 0.491518900000 1.000000000000 C10 C 0.486964170000 0.230105930000 0.656427350000 1.000000000000 C11 C 0.328571920000 -0.039141170000 -0.080416200000 1.000000000000 C12 C 0.389909170000 0.304912370000 0.421306570000 1.000000000000 C13 C 0.332192630000 0.180563870000 0.124373360000 1.000000000000 C14 C 0.494075080000 0.097523350000 0.556367580000 1.000000000000 C15 C 0.449594370000 -0.037903350000 0.294882120000 1.000000000000 C16 C 0.327726410000 0.314382440000 0.234265770000 1.000000000000 C17 C 0.298498790000 0.250108940000 0.082381890000 1.000000000000 C18 C 0.423322970000 0.235879480000 0.462514590000 1.000000000000 C19 C 0.394298690000 0.170423160000 0.311077250000 1.000000000000 C20 C 0.431365520000 0.098823710000 0.361967230000 1.000000000000 C21 C 0.408705960000 0.028317930000 0.228040770000 1.000000000000 N1 N 0.348874080000 0.024789070000 0.039929640000 1.000000000000 H1 H 0.205672260000 0.444029600000 -0.030566580000 1.000000000000 H2 H 0.154701520000 0.332777100000 -0.294815560000 1.000000000000 H3 H 0.346030460000 -0.157554810000 -0.133402370000 1.000000000000 H4 H 0.315033920000 0.432907720000 0.304341670000 1.000000000000 H5 H 0.213050590000 0.210167070000 -0.224455620000 1.000000000000 H6 H 0.456967730000 -0.155684540000 0.211435570000 1.000000000000 H7 H 0.580962910000 0.033105070000 0.767795750000 1.000000000000 H8 H 0.568993450000 0.159742170000 0.847413360000 1.000000000000 H9 H 0.542319690000 -0.086216070000 0.538832310000 1.000000000000 H10 H 0.507510600000 0.280032330000 0.766781000000 1.000000000000 H11 H 0.280159710000 -0.037737500000 -0.228626190000 1.000000000000 H12 H 0.413167020000 0.352746940000 0.538504970000 1.000000000000 H13 H 0.309248310000 0.133034870000 0.008217750000 1.000000000000 #END data_mol4_opt_14-QR-14-6793-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.5833 _cell_length_b 4.2786 _cell_length_c 40.2215 _cell_angle_alpha 90.0 _cell_angle_beta 31.475800000000003 _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 0.830169640000 0.826458280000 0.580819140000 1.000000000000 C2 C 0.726325470000 0.953702650000 0.640144500000 1.000000000000 C3 C -0.285415670000 0.663970080000 0.993414560000 1.000000000000 C4 C 0.766753680000 0.637086420000 0.577533940000 1.000000000000 C5 C 0.561636570000 0.888301560000 0.694703360000 1.000000000000 C6 C -0.334081390000 0.474442430000 0.983771160000 1.000000000000 C7 C -0.150757680000 0.069244910000 0.851022310000 1.000000000000 C8 C 0.129540920000 0.037030830000 0.736805940000 1.000000000000 C9 C -0.265589450000 0.169880010000 0.911014060000 1.000000000000 C10 C 0.291437150000 0.107145930000 0.684167510000 1.000000000000 C11 C -0.117936580000 0.743290810000 0.939941060000 1.000000000000 C12 C 0.524281230000 0.372525710000 0.632878370000 1.000000000000 C13 C 0.321976250000 0.622763090000 0.748933270000 1.000000000000 C14 C 0.017880670000 0.156276110000 0.798235820000 1.000000000000 C15 C -0.217763760000 0.366550190000 0.921964350000 1.000000000000 C16 C 0.595813500000 0.564225540000 0.633412850000 1.000000000000 C17 C 0.490722110000 0.691967070000 0.693320390000 1.000000000000 C18 C 0.356788670000 0.304310830000 0.688093450000 1.000000000000 C19 C 0.249178140000 0.431137790000 0.748981460000 1.000000000000 C20 C 0.073450590000 0.352189850000 0.805899100000 1.000000000000 C21 C -0.049622270000 0.459438320000 0.870232010000 1.000000000000 N1 N -0.006150080000 0.647143030000 0.881648610000 1.000000000000 H1 H 0.960332840000 0.880769240000 0.538078370000 1.000000000000 H2 H 0.778741340000 1.103237910000 0.641830190000 1.000000000000 H3 H -0.371560700000 0.750588430000 1.040227990000 1.000000000000 H4 H 0.845731690000 0.539776960000 0.532319550000 1.000000000000 H5 H 0.482110590000 0.984923370000 0.740032640000 1.000000000000 H6 H -0.461578550000 0.404708600000 1.023108270000 1.000000000000 H7 H -0.185484000000 -0.081245350000 0.841965080000 1.000000000000 H8 H 0.080185040000 -0.112135880000 0.733734090000 1.000000000000 H9 H -0.393579260000 0.102591710000 0.950907970000 1.000000000000 H10 H 0.374851930000 0.015591870000 0.637952420000 1.000000000000 H11 H -0.074163800000 0.892803390000 0.945480980000 1.000000000000 H12 H 0.601199260000 0.273277280000 0.588092430000 1.000000000000 H13 H 0.245400650000 0.721083490000 0.793414280000 1.000000000000 #END data_mol4_opt_14-QR-14-5334-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.0948 _cell_length_b 4.3629 _cell_length_c 20.7898 _cell_angle_alpha 90.0 _cell_angle_beta 114.85229999999999 _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 0.858572570000 0.030362480000 0.436338090000 1.000000000000 C2 C 0.771698440000 -0.053796290000 0.419191500000 1.000000000000 C3 C 0.472255860000 0.533540870000 0.626490940000 1.000000000000 C4 C 0.901635350000 0.224624210000 0.491715730000 1.000000000000 C5 C 0.730069510000 0.058505490000 0.457867230000 1.000000000000 C6 C 0.522505910000 0.723087560000 0.680911870000 1.000000000000 C7 C 0.743750540000 1.037319580000 0.757994350000 1.000000000000 C8 C 0.866528190000 0.978157540000 0.727772170000 1.000000000000 C9 C 0.661398260000 0.981217420000 0.748353710000 1.000000000000 C10 C 0.905058140000 0.862447310000 0.688081150000 1.000000000000 C11 C 0.509725380000 0.407589310000 0.583800140000 1.000000000000 C12 C 0.901095730000 0.544712240000 0.590299410000 1.000000000000 C13 C 0.730712030000 0.378643450000 0.556083380000 1.000000000000 C14 C 0.778907490000 0.903908430000 0.713246590000 1.000000000000 C15 C 0.608417790000 0.785342060000 0.692423220000 1.000000000000 C16 C 0.860249790000 0.345762120000 0.533112270000 1.000000000000 C17 C 0.772653940000 0.261548170000 0.515974870000 1.000000000000 C18 C 0.859416790000 0.660483080000 0.630089800000 1.000000000000 C19 C 0.770856960000 0.577950980000 0.613288320000 1.000000000000 C20 C 0.729607360000 0.706226840000 0.656714280000 1.000000000000 C21 C 0.641284090000 0.646699090000 0.646310310000 1.000000000000 N1 N 0.589596790000 0.460479130000 0.593019680000 1.000000000000 H1 H 0.890547810000 -0.060809010000 0.405137410000 1.000000000000 H2 H 0.738610740000 -0.207932350000 0.375135100000 1.000000000000 H3 H 0.406111160000 0.481275200000 0.616229490000 1.000000000000 H4 H 0.967934420000 0.289117210000 0.504916070000 1.000000000000 H5 H 0.663794680000 -0.005180560000 0.444906420000 1.000000000000 H6 H 0.497318270000 0.827574270000 0.715694340000 1.000000000000 H7 H 0.784916980000 1.186626180000 0.800446060000 1.000000000000 H8 H 0.901243910000 1.130905960000 0.771753850000 1.000000000000 H9 H 0.635129300000 1.083611660000 0.782595700000 1.000000000000 H10 H 0.971312250000 0.920202420000 0.699469180000 1.000000000000 H11 H 0.472143770000 0.256367840000 0.540076440000 1.000000000000 H12 H 0.967473540000 0.611612510000 0.604415040000 1.000000000000 H13 H 0.664879470000 0.312477370000 0.542209650000 1.000000000000 #END data_mol4_opt_14-QR-14-7183-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.1734 _cell_length_b 7.6728 _cell_length_c 33.8313 _cell_angle_alpha 90.0 _cell_angle_beta 138.2381 _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 0.659525580000 0.402130500000 0.770003990000 1.000000000000 C2 C 0.401847110000 0.402486420000 0.730481550000 1.000000000000 C3 C -0.679588780000 0.773709010000 0.381677440000 1.000000000000 C4 C 0.753077490000 0.467553510000 0.752367190000 1.000000000000 C5 C 0.244187330000 0.468265480000 0.674300320000 1.000000000000 C6 C -0.563349590000 0.836826480000 0.369577880000 1.000000000000 C7 C 0.067714170000 0.885022960000 0.444547320000 1.000000000000 C8 C 0.471504920000 0.808556880000 0.543735560000 1.000000000000 C9 C -0.181175550000 0.894042950000 0.401621970000 1.000000000000 C10 C 0.620350350000 0.741984990000 0.598739900000 1.000000000000 C11 C -0.531866510000 0.703272030000 0.438428300000 1.000000000000 C12 C 0.679476650000 0.605800330000 0.673799670000 1.000000000000 C13 C 0.174609890000 0.605438410000 0.596664740000 1.000000000000 C14 C 0.209742970000 0.812358690000 0.501518200000 1.000000000000 C15 C -0.304854090000 0.829717730000 0.413300880000 1.000000000000 C16 C 0.594182080000 0.537097450000 0.694183490000 1.000000000000 C17 C 0.334266190000 0.537628600000 0.654197770000 1.000000000000 C18 C 0.520835670000 0.673190800000 0.616716340000 1.000000000000 C19 C 0.257759870000 0.674222470000 0.575786970000 1.000000000000 C20 C 0.097852690000 0.746438250000 0.516027520000 1.000000000000 C21 C -0.168957810000 0.755796260000 0.469958750000 1.000000000000 N1 N -0.290480160000 0.694632050000 0.480270180000 1.000000000000 H1 H 0.781708580000 0.349528830000 0.814348110000 1.000000000000 H2 H 0.331066550000 0.350102270000 0.745226520000 1.000000000000 H3 H -0.877568320000 0.777167450000 0.349104390000 1.000000000000 H4 H 0.949634550000 0.467470800000 0.782448480000 1.000000000000 H5 H 0.047532870000 0.468671350000 0.644041780000 1.000000000000 H6 H -0.667085540000 0.892685470000 0.326594840000 1.000000000000 H7 H 0.164583390000 0.933493030000 0.436235060000 1.000000000000 H8 H 0.547249140000 0.860824920000 0.530207570000 1.000000000000 H9 H -0.287878610000 0.949443590000 0.358404880000 1.000000000000 H10 H 0.818012990000 0.739597970000 0.630312640000 1.000000000000 H11 H -0.616562740000 0.651737560000 0.449841710000 1.000000000000 H12 H 0.875556430000 0.607134750000 0.703259860000 1.000000000000 H13 H -0.019971750000 0.604350930000 0.567368250000 1.000000000000 #END data_mol4_opt_14-QR-14-2512-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.3653 _cell_length_b 3.7455 _cell_length_c 25.7385 _cell_angle_alpha 90.0 _cell_angle_beta 70.0072 _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 0.274441710000 0.056707470000 0.538223610000 1.000000000000 C2 C 0.356754680000 0.147238120000 0.494093100000 1.000000000000 C3 C 0.430036190000 0.113979700000 0.156984470000 1.000000000000 C4 C 0.197008580000 -0.050159910000 0.527591900000 1.000000000000 C5 C 0.359547330000 0.128634680000 0.440428880000 1.000000000000 C6 C 0.348500120000 0.000144450000 0.151750680000 1.000000000000 C7 C 0.114663950000 -0.280458690000 0.241191350000 1.000000000000 C8 C 0.041078730000 -0.336990010000 0.341343890000 1.000000000000 C9 C 0.187060100000 -0.201956100000 0.194717420000 1.000000000000 C10 C 0.041342290000 -0.314021670000 0.393690850000 1.000000000000 C11 C 0.433513810000 0.141654620000 0.210731140000 1.000000000000 C12 C 0.120517030000 -0.180460430000 0.458896430000 1.000000000000 C13 C 0.282219900000 -0.001532640000 0.372728820000 1.000000000000 C14 C 0.121585770000 -0.248264680000 0.294873410000 1.000000000000 C15 C 0.272054880000 -0.084340210000 0.199250540000 1.000000000000 C16 C 0.197502990000 -0.072615800000 0.472200390000 1.000000000000 C17 C 0.280348870000 0.018566240000 0.427594300000 1.000000000000 C18 C 0.122508900000 -0.200592850000 0.404430620000 1.000000000000 C19 C 0.205662260000 -0.108502800000 0.358947140000 1.000000000000 C20 C 0.204357480000 -0.133423760000 0.302223630000 1.000000000000 C21 C 0.281869540000 -0.048579380000 0.252403170000 1.000000000000 N1 N 0.363637120000 0.064961990000 0.255923390000 1.000000000000 H1 H 0.273475040000 0.072938090000 0.580480300000 1.000000000000 H2 H 0.417422100000 0.231362070000 0.503305960000 1.000000000000 H3 H 0.489938730000 0.181018710000 0.121378120000 1.000000000000 H4 H 0.134123850000 -0.119472200000 0.561193820000 1.000000000000 H5 H 0.422221430000 0.197624300000 0.406676010000 1.000000000000 H6 H 0.341403410000 -0.026493420000 0.111401260000 1.000000000000 H7 H 0.049325690000 -0.370260220000 0.238357540000 1.000000000000 H8 H -0.020460560000 -0.423398560000 0.333275020000 1.000000000000 H9 H 0.181239350000 -0.227021810000 0.154045020000 1.000000000000 H10 H -0.019912630000 -0.381450030000 0.428541340000 1.000000000000 H11 H 0.496775160000 0.231037240000 0.216732000000 1.000000000000 H12 H 0.056983270000 -0.251440490000 0.491929520000 1.000000000000 H13 H 0.345181910000 0.068548470000 0.339885450000 1.000000000000 #END data_mol4_opt_19-QR-19-5633-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2451 _cell_length_b 16.5785 _cell_length_c 20.206 _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 0.247271560000 0.151100790000 0.583359640000 1.000000000000 C2 C 0.395996530000 0.076471690000 0.598455890000 1.000000000000 C3 C 0.324635960000 -0.344684590000 0.371421540000 1.000000000000 C4 C 0.070197310000 0.159138460000 0.527138890000 1.000000000000 C5 C 0.363892720000 0.011748800000 0.556929830000 1.000000000000 C6 C 0.139241470000 -0.329240970000 0.317208880000 1.000000000000 C7 C -0.315992010000 -0.160347000000 0.245784150000 1.000000000000 C8 C -0.406410890000 -0.021293360000 0.281243790000 1.000000000000 C9 C -0.188905140000 -0.235048030000 0.252788920000 1.000000000000 C10 C -0.367824080000 0.041070750000 0.323547070000 1.000000000000 C11 C 0.371147950000 -0.281515810000 0.416836900000 1.000000000000 C12 C -0.146630860000 0.097684960000 0.424734360000 1.000000000000 C13 C 0.146638400000 -0.048266800000 0.454773050000 1.000000000000 C14 C -0.261995850000 -0.098176880000 0.293267590000 1.000000000000 C15 C 0.003137130000 -0.252269000000 0.308589920000 1.000000000000 C16 C 0.031753440000 0.092967970000 0.482811090000 1.000000000000 C17 C 0.181427370000 0.017634190000 0.497845090000 1.000000000000 C18 C -0.181173220000 0.032216060000 0.382076140000 1.000000000000 C19 C -0.030722460000 -0.044216970000 0.396550380000 1.000000000000 C20 C -0.073658810000 -0.111478420000 0.350019270000 1.000000000000 C21 C 0.063054560000 -0.191505190000 0.357428990000 1.000000000000 N1 N 0.247829610000 -0.209049850000 0.410397820000 1.000000000000 H1 H 0.275207590000 0.201734140000 0.616819170000 1.000000000000 H2 H 0.535383720000 0.071228090000 0.643214090000 1.000000000000 H3 H 0.432576830000 -0.403069510000 0.379468400000 1.000000000000 H4 H -0.043590850000 0.216015360000 0.515520100000 1.000000000000 H5 H 0.477128080000 -0.045251070000 0.568296450000 1.000000000000 H6 H 0.094565670000 -0.375461480000 0.280349760000 1.000000000000 H7 H -0.462868810000 -0.146321170000 0.203396030000 1.000000000000 H8 H -0.548243780000 -0.014506510000 0.236948740000 1.000000000000 H9 H -0.231002560000 -0.281994280000 0.216453870000 1.000000000000 H10 H -0.477821230000 0.098973710000 0.313975780000 1.000000000000 H11 H 0.516586300000 -0.291176580000 0.460449920000 1.000000000000 H12 H -0.262726810000 0.154038140000 0.412285490000 1.000000000000 H13 H 0.261431640000 -0.104248300000 0.467033630000 1.000000000000 #END data_mol4_opt_14-QR-14-1323-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.109 _cell_length_b 8.4476 _cell_length_c 17.05 _cell_angle_alpha 90.0 _cell_angle_beta 77.0469 _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 0.976348150000 0.137781990000 0.780880960000 1.000000000000 C2 C 0.887981990000 0.053242120000 0.741678800000 1.000000000000 C3 C 0.223467570000 -0.499493140000 0.964079040000 1.000000000000 C4 C 0.957309160000 0.133154860000 0.862895570000 1.000000000000 C5 C 0.782767600000 -0.033803350000 0.785501700000 1.000000000000 C6 C 0.215977540000 -0.495930390000 1.045461680000 1.000000000000 C7 C 0.398586430000 -0.316398340000 1.188332400000 1.000000000000 C8 C 0.596711790000 -0.143131020000 1.170877690000 1.000000000000 C9 C 0.305378850000 -0.402468200000 1.160384160000 1.000000000000 C10 C 0.699072890000 -0.058433640000 1.125279310000 1.000000000000 C11 C 0.328526400000 -0.413097080000 0.914253030000 1.000000000000 C12 C 0.824606310000 0.034509580000 0.994308300000 1.000000000000 C13 C 0.651843030000 -0.130448730000 0.916799100000 1.000000000000 C14 C 0.503441490000 -0.230667260000 1.135324140000 1.000000000000 C15 C 0.311532900000 -0.407879060000 1.076379970000 1.000000000000 C16 C 0.848785320000 0.043664600000 0.910379130000 1.000000000000 C17 C 0.759441570000 -0.041683820000 0.871080590000 1.000000000000 C18 C 0.717871430000 -0.053742530000 1.039584560000 1.000000000000 C19 C 0.626600590000 -0.140285420000 1.000714640000 1.000000000000 C20 C 0.515399780000 -0.231487100000 1.051020350000 1.000000000000 C21 C 0.415293030000 -0.323483030000 1.021111700000 1.000000000000 N1 N 0.419394150000 -0.329813290000 0.940989190000 1.000000000000 H1 H 1.059179680000 0.206109380000 0.745217140000 1.000000000000 H2 H 0.904622510000 0.058301310000 0.676656110000 1.000000000000 H3 H 0.151715440000 -0.565833000000 0.938445970000 1.000000000000 H4 H 1.024621720000 0.197527130000 0.892947210000 1.000000000000 H5 H 0.715159810000 -0.098379260000 0.755777860000 1.000000000000 H6 H 0.137193100000 -0.560041870000 1.087082420000 1.000000000000 H7 H 0.395051490000 -0.311081040000 1.252329220000 1.000000000000 H8 H 0.582705640000 -0.146706080000 1.235807360000 1.000000000000 H9 H 0.225927790000 -0.467301590000 1.201083800000 1.000000000000 H10 H 0.768977720000 0.007441970000 1.152755780000 1.000000000000 H11 H 0.338079970000 -0.412650800000 0.849419160000 1.000000000000 H12 H 0.890952150000 0.097889700000 1.025490160000 1.000000000000 H13 H 0.585933470000 -0.193499500000 0.886001320000 1.000000000000 #END data_mol4_opt_14-QR-14-1023-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.3022 _cell_length_b 4.2286 _cell_length_c 54.3512 _cell_angle_alpha 90.0 _cell_angle_beta 154.1952 _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 0.178458880000 0.326189860000 0.471119770000 1.000000000000 C2 C 0.246420670000 0.168586400000 0.508984230000 1.000000000000 C3 C 1.482967670000 0.190784970000 0.861860300000 1.000000000000 C4 C 0.320798530000 0.501985020000 0.491378210000 1.000000000000 C5 C 0.455074400000 0.190805100000 0.566169640000 1.000000000000 C6 C 1.610032370000 0.370779420000 0.876792850000 1.000000000000 C7 C 1.560785080000 0.833071010000 0.807698570000 1.000000000000 C8 C 1.260089420000 0.941461740000 0.708800580000 1.000000000000 C9 C 1.650443170000 0.699574220000 0.849215870000 1.000000000000 C10 C 1.052512830000 0.913673850000 0.652679410000 1.000000000000 C11 C 1.265717580000 0.155127580000 0.803870850000 1.000000000000 C12 C 0.691703260000 0.706104600000 0.573746780000 1.000000000000 C13 C 0.822957790000 0.396664750000 0.647569750000 1.000000000000 C14 C 1.339332070000 0.789872560000 0.749383970000 1.000000000000 C15 C 1.521772230000 0.512086600000 0.834636610000 1.000000000000 C16 C 0.539280100000 0.530118470000 0.550677410000 1.000000000000 C17 C 0.608403850000 0.371669960000 0.588990910000 1.000000000000 C18 C 0.904592350000 0.730435860000 0.631882460000 1.000000000000 C19 C 0.976613840000 0.572225120000 0.671103550000 1.000000000000 C20 C 1.202599700000 0.605260190000 0.732037490000 1.000000000000 C21 C 1.298675020000 0.462789120000 0.776558000000 1.000000000000 N1 N 1.178066090000 0.283249480000 0.763435520000 1.000000000000 H1 H 0.012572910000 0.305960570000 0.425949120000 1.000000000000 H2 H 0.131401220000 0.030402240000 0.492165870000 1.000000000000 H3 H 1.545708430000 0.079289630000 0.893164320000 1.000000000000 H4 H 0.269343480000 0.622395540000 0.462571110000 1.000000000000 H5 H 0.507395530000 0.070946980000 0.595162660000 1.000000000000 H6 H 1.778924230000 0.407445940000 0.920841300000 1.000000000000 H7 H 1.657054550000 0.977033220000 0.818209610000 1.000000000000 H8 H 1.372036880000 1.080122700000 0.724488040000 1.000000000000 H9 H 1.818956430000 0.733616640000 0.893464390000 1.000000000000 H10 H 0.994167720000 1.029431520000 0.622345360000 1.000000000000 H11 H 1.159406260000 0.014582840000 0.790206940000 1.000000000000 H12 H 0.643454330000 0.827944510000 0.545621820000 1.000000000000 H13 H 0.871241470000 0.275866190000 0.675556240000 1.000000000000 #END data_mol4_opt_29-QR-29-876-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.0294 _cell_length_b 5.7478 _cell_length_c 14.6813 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.127417880000 0.130281020000 0.921543600000 1.000000000000 C2 C 0.163203900000 0.143763830000 0.834181470000 1.000000000000 C3 C 0.495204100000 1.125335910000 0.666085980000 1.000000000000 C4 C 0.146033160000 0.288183150000 0.987900940000 1.000000000000 C5 C 0.216724650000 0.314858160000 0.815385780000 1.000000000000 C6 C 0.508245720000 1.273863100000 0.737743980000 1.000000000000 C7 C 0.441297280000 1.357021500000 0.974965820000 1.000000000000 C8 C 0.348315540000 1.146797370000 1.071481200000 1.000000000000 C9 C 0.480770230000 1.392978140000 0.895817480000 1.000000000000 C10 C 0.295935460000 0.974748510000 1.087136370000 1.000000000000 C11 C 0.441070740000 0.943657190000 0.679276840000 1.000000000000 C12 C 0.222685520000 0.634770560000 1.035787250000 1.000000000000 C13 C 0.292592010000 0.659135100000 0.864330700000 1.000000000000 C14 C 0.386873150000 1.170082610000 0.985041920000 1.000000000000 C15 C 0.467998100000 1.241477490000 0.820835470000 1.000000000000 C16 C 0.201507450000 0.468625540000 0.970645700000 1.000000000000 C17 C 0.237737750000 0.482749690000 0.882661310000 1.000000000000 C18 C 0.277071250000 0.809823620000 1.017467020000 1.000000000000 C19 C 0.314283120000 0.825926490000 0.928945660000 1.000000000000 C20 C 0.371350030000 1.013368780000 0.912906050000 1.000000000000 C21 C 0.413801360000 1.051689370000 0.828151040000 1.000000000000 N1 N 0.402471370000 0.908347200000 0.755765690000 1.000000000000 H1 H 0.085140040000 -0.006380310000 0.935236110000 1.000000000000 H2 H 0.147738070000 0.017148560000 0.782459900000 1.000000000000 H3 H 0.525148850000 1.145354970000 0.601466490000 1.000000000000 H4 H 0.118790660000 0.278298470000 1.054608250000 1.000000000000 H5 H 0.244143020000 0.325562800000 0.748822060000 1.000000000000 H6 H 0.549357700000 1.417354130000 0.731872860000 1.000000000000 H7 H 0.450515830000 1.471196280000 1.032806720000 1.000000000000 H8 H 0.362476330000 1.271803410000 1.124323020000 1.000000000000 H9 H 0.522077770000 1.535488320000 0.888701840000 1.000000000000 H10 H 0.267151670000 0.958555840000 1.152752870000 1.000000000000 H11 H 0.429046160000 0.821954780000 0.624270020000 1.000000000000 H12 H 0.195991800000 0.628044670000 1.102901480000 1.000000000000 H13 H 0.319120150000 0.666252460000 0.797786420000 1.000000000000 #END data_mol4_opt_19-QR-19-6642-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.5267 _cell_length_b 3.9535 _cell_length_c 15.5981 _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 0.953588430000 0.753006490000 0.383490910000 1.000000000000 C2 C 0.914226030000 0.712859110000 0.454040680000 1.000000000000 C3 C 0.559237490000 1.324292090000 0.473903020000 1.000000000000 C4 C 0.934678720000 0.905696750000 0.309626540000 1.000000000000 C5 C 0.856927740000 0.826432120000 0.448933650000 1.000000000000 C6 C 0.545894720000 1.475377160000 0.397030120000 1.000000000000 C7 C 0.619566560000 1.676303870000 0.191553920000 1.000000000000 C8 C 0.719911100000 1.579202430000 0.137222730000 1.000000000000 C9 C 0.576634130000 1.655996240000 0.252476410000 1.000000000000 C10 C 0.776052510000 1.462640030000 0.144984300000 1.000000000000 C11 C 0.617197830000 1.199396150000 0.484869930000 1.000000000000 C12 C 0.853597050000 1.185245680000 0.228300410000 1.000000000000 C13 C 0.776794960000 1.104432870000 0.366959280000 1.000000000000 C14 C 0.677791890000 1.545810560000 0.205729160000 1.000000000000 C15 C 0.589583640000 1.501139460000 0.332486010000 1.000000000000 C16 C 0.875309030000 1.026997490000 0.302125420000 1.000000000000 C17 C 0.835481480000 0.986877450000 0.373102790000 1.000000000000 C18 C 0.795367500000 1.302045610000 0.222331800000 1.000000000000 C19 C 0.754588710000 1.262558330000 0.293459240000 1.000000000000 C20 C 0.693594220000 1.389371090000 0.284079890000 1.000000000000 C21 C 0.647523230000 1.367020260000 0.349288060000 1.000000000000 N1 N 0.659045040000 1.219222490000 0.426129410000 1.000000000000 H1 H 0.998828370000 0.661563000000 0.388664160000 1.000000000000 H2 H 0.929987520000 0.591257590000 0.512038670000 1.000000000000 H3 H 0.526727250000 1.300396660000 0.524709860000 1.000000000000 H4 H 0.964634450000 0.936709520000 0.255713700000 1.000000000000 H5 H 0.826788790000 0.796086540000 0.502627810000 1.000000000000 H6 H 0.501943810000 1.576562360000 0.384605310000 1.000000000000 H7 H 0.610294380000 1.793601190000 0.130137150000 1.000000000000 H8 H 0.705366210000 1.701199230000 0.078595240000 1.000000000000 H9 H 0.532459550000 1.755746460000 0.241196880000 1.000000000000 H10 H 0.807542040000 1.488900330000 0.092783580000 1.000000000000 H11 H 0.629619630000 1.077667320000 0.544788970000 1.000000000000 H12 H 0.882906000000 1.219115780000 0.173706770000 1.000000000000 H13 H 0.747644280000 1.071300430000 0.421048910000 1.000000000000 #END data_mol4_opt_14-QR-14-4038-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.1969 _cell_length_b 19.0941 _cell_length_c 15.7446 _cell_angle_alpha 90.0 _cell_angle_beta 163.0957 _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 0.001639540000 0.262895400000 0.619399540000 1.000000000000 C2 C 0.101745410000 0.212607650000 0.658412430000 1.000000000000 C3 C 1.282632640000 -0.104849540000 1.915241780000 1.000000000000 C4 C 0.099669240000 0.262689100000 0.797724060000 1.000000000000 C5 C 0.297397980000 0.163364640000 0.874825080000 1.000000000000 C6 C 1.366114240000 -0.099137200000 2.080671270000 1.000000000000 C7 C 1.219136100000 0.012100950000 2.122988690000 1.000000000000 C8 C 0.906419440000 0.112478200000 1.838320760000 1.000000000000 C9 C 1.334198230000 -0.039379660000 2.187666700000 1.000000000000 C10 C 0.712787370000 0.160032390000 1.621517940000 1.000000000000 C11 C 1.081474510000 -0.056396680000 1.687160830000 1.000000000000 C12 C 0.411297770000 0.209530080000 1.214142480000 1.000000000000 C13 C 0.605507110000 0.111106470000 1.288103270000 1.000000000000 C14 C 1.015605040000 0.060074650000 1.889198570000 1.000000000000 C15 C 1.250967330000 -0.046087670000 2.019416940000 1.000000000000 C16 C 0.303489550000 0.212165880000 1.025305720000 1.000000000000 C17 C 0.404858370000 0.161360600000 1.065268860000 1.000000000000 C18 C 0.610593450000 0.159672630000 1.435331610000 1.000000000000 C19 C 0.714452350000 0.107916290000 1.477866720000 1.000000000000 C20 C 0.924272800000 0.056337980000 1.713788120000 1.000000000000 C21 C 1.047212880000 0.001054690000 1.782809340000 1.000000000000 N1 N 0.969804740000 -0.006262190000 1.623976970000 1.000000000000 H1 H -0.153330580000 0.301526220000 0.446878620000 1.000000000000 H2 H 0.021669570000 0.213570290000 0.515040490000 1.000000000000 H3 H 1.366813780000 -0.144969750000 1.956485640000 1.000000000000 H4 H 0.023666430000 0.301018470000 0.768443980000 1.000000000000 H5 H 0.374106110000 0.124921050000 0.905082270000 1.000000000000 H6 H 1.520496080000 -0.134972780000 2.259646980000 1.000000000000 H7 H 1.280517320000 0.017805650000 2.249441080000 1.000000000000 H8 H 0.983887730000 0.112876060000 1.979439380000 1.000000000000 H9 H 1.488790010000 -0.075668200000 2.365747260000 1.000000000000 H10 H 0.631410330000 0.199404010000 1.584726630000 1.000000000000 H11 H 1.009403240000 -0.059094350000 1.550659000000 1.000000000000 H12 H 0.338221840000 0.247495890000 1.188673420000 1.000000000000 H13 H 0.678448730000 0.073412630000 1.313913960000 1.000000000000 #END data_mol4_opt_61-QR-61-4462-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.6534 _cell_length_b 4.3171 _cell_length_c 21.0726 _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 0.676133860000 0.066676110000 0.188276480000 1.000000000000 C2 C 0.633547100000 -0.020927990000 0.176437510000 1.000000000000 C3 C 0.486494250000 0.507537080000 -0.134801630000 1.000000000000 C4 C 0.697070680000 0.256700140000 0.146876210000 1.000000000000 C5 C 0.612969660000 0.083726340000 0.123474900000 1.000000000000 C6 C 0.510692830000 0.698384250000 -0.172148300000 1.000000000000 C7 C 0.618421680000 1.028228670000 -0.174172010000 1.000000000000 C8 C 0.678748130000 0.981972730000 -0.102376400000 1.000000000000 C9 C 0.578174750000 0.965318460000 -0.192434000000 1.000000000000 C10 C 0.697869990000 0.872700580000 -0.049585120000 1.000000000000 C11 C 0.505097420000 0.388503050000 -0.079318150000 1.000000000000 C12 C 0.696405280000 0.564919630000 0.047382150000 1.000000000000 C13 C 0.612944830000 0.391040230000 0.024599900000 1.000000000000 C14 C 0.635896370000 0.901860230000 -0.117387910000 1.000000000000 C15 C 0.552605300000 0.768815940000 -0.154390390000 1.000000000000 C16 C 0.676596050000 0.369982930000 0.091268410000 1.000000000000 C17 C 0.633665230000 0.282087020000 0.079152300000 1.000000000000 C18 C 0.675789460000 0.673076170000 -0.006696800000 1.000000000000 C19 C 0.632446000000 0.585624090000 -0.019630210000 1.000000000000 C20 C 0.612064150000 0.705182070000 -0.077322990000 1.000000000000 C21 C 0.568957600000 0.637292910000 -0.096990640000 1.000000000000 N1 N 0.544057300000 0.449388290000 -0.061285870000 1.000000000000 H1 H 0.691941400000 -0.018367410000 0.230472220000 1.000000000000 H2 H 0.617467630000 -0.171653220000 0.209761840000 1.000000000000 H3 H 0.454245240000 0.448881760000 -0.147100550000 1.000000000000 H4 H 0.729563540000 0.323942220000 0.155814010000 1.000000000000 H5 H 0.580489170000 0.017237800000 0.114300340000 1.000000000000 H6 H 0.498166280000 0.797425390000 -0.215584180000 1.000000000000 H7 H 0.638319570000 1.177666540000 -0.202783380000 1.000000000000 H8 H 0.695512380000 1.133527110000 -0.134791270000 1.000000000000 H9 H 0.565120660000 1.062241480000 -0.235690770000 1.000000000000 H10 H 0.730290920000 0.934467440000 -0.038692960000 1.000000000000 H11 H 0.487036330000 0.236221830000 -0.048403480000 1.000000000000 H12 H 0.728892540000 0.635206470000 0.055526100000 1.000000000000 H13 H 0.580708540000 0.321781780000 0.016434590000 1.000000000000 #END data_mol4_opt_2-QR-2-7130-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.4275 _cell_length_b 20.8866 _cell_length_c 4.4396 _cell_angle_alpha 48.335 _cell_angle_beta 59.0184 _cell_angle_gamma 86.7448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.295005060000 0.209590120000 0.582959100000 1.000000000000 C2 C 0.288117230000 0.293057910000 0.225093280000 1.000000000000 C3 C -0.272459600000 0.473357640000 0.992680490000 1.000000000000 C4 C 0.203963280000 0.149278140000 1.110769660000 1.000000000000 C5 C 0.190332380000 0.314112010000 0.404168640000 1.000000000000 C6 C -0.358124000000 0.407017880000 1.528697910000 1.000000000000 C7 C -0.407862730000 0.180766410000 2.681711220000 1.000000000000 C8 C -0.288400440000 0.084782830000 2.779586770000 1.000000000000 C9 C -0.427729390000 0.257262610000 2.393898510000 1.000000000000 C10 C -0.190052950000 0.066888060000 2.585565730000 1.000000000000 C11 C -0.168572860000 0.457606230000 0.773308720000 1.000000000000 C12 C 0.005070240000 0.109916950000 1.845773370000 1.000000000000 C13 C -0.007260930000 0.273875620000 1.140344260000 1.000000000000 C14 C -0.300934330000 0.167883230000 2.440838840000 1.000000000000 C15 C -0.340322850000 0.326606970000 1.838893150000 1.000000000000 C16 C 0.100812830000 0.169016670000 1.310737250000 1.000000000000 C17 C 0.093561420000 0.253119720000 0.951170880000 1.000000000000 C18 C -0.094983630000 0.130561900000 2.032917750000 1.000000000000 C19 C -0.103376620000 0.215397290000 1.674147690000 1.000000000000 C20 C -0.210554030000 0.234206350000 1.890096880000 1.000000000000 C21 C -0.231736150000 0.316292610000 1.581721190000 1.000000000000 N1 N -0.149035410000 0.383444520000 1.050461610000 1.000000000000 H1 H 0.373123890000 0.194020840000 0.434197290000 1.000000000000 H2 H 0.361105300000 0.340008370000 -0.191689330000 1.000000000000 H3 H -0.283347870000 0.535836600000 0.743601400000 1.000000000000 H4 H 0.208989260000 0.085530120000 1.384638030000 1.000000000000 H5 H 0.184835240000 0.377742320000 0.132172930000 1.000000000000 H6 H -0.440219320000 0.415148420000 1.721666870000 1.000000000000 H7 H -0.473751900000 0.127299790000 3.105786190000 1.000000000000 H8 H -0.360452290000 0.036393420000 3.198568150000 1.000000000000 H9 H -0.509251570000 0.266564610000 2.579986130000 1.000000000000 H10 H -0.181392240000 0.003894660000 2.845005680000 1.000000000000 H11 H -0.098416630000 0.508450110000 0.350176610000 1.000000000000 H12 H 0.008292810000 0.045717440000 2.126140760000 1.000000000000 H13 H -0.010709550000 0.337492240000 0.863013390000 1.000000000000 #END data_mol4_opt_19-QR-19-785-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.5275 _cell_length_b 22.7404 _cell_length_c 3.9369 _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 0.616509770000 0.953541230000 0.284209890000 1.000000000000 C2 C 0.546145610000 0.914594010000 0.230770020000 1.000000000000 C3 C 0.523747240000 0.560410700000 0.792729750000 1.000000000000 C4 C 0.690024710000 0.934165350000 0.439988800000 1.000000000000 C5 C 0.551077700000 0.857237430000 0.334532570000 1.000000000000 C6 C 0.600910530000 0.546260550000 0.942094070000 1.000000000000 C7 C 0.807166840000 0.617973590000 1.160764190000 1.000000000000 C8 C 0.861681300000 0.717960740000 1.085125450000 1.000000000000 C9 C 0.746033430000 0.575572700000 1.130684810000 1.000000000000 C10 C 0.853955990000 0.774251040000 0.979327770000 1.000000000000 C11 C 0.512855890000 0.618529650000 0.678438680000 1.000000000000 C12 C 0.770896870000 0.852494860000 0.711263100000 1.000000000000 C13 C 0.632459020000 0.776583220000 0.605810160000 1.000000000000 C14 C 0.793082700000 0.676376580000 1.040624290000 1.000000000000 C15 C 0.665829980000 0.589305480000 0.976394100000 1.000000000000 C16 C 0.697351460000 0.874713500000 0.551167240000 1.000000000000 C17 C 0.626535940000 0.835315940000 0.497864960000 1.000000000000 C18 C 0.776707520000 0.794189510000 0.817942460000 1.000000000000 C19 C 0.705594170000 0.753915620000 0.766478860000 1.000000000000 C20 C 0.714708240000 0.692866880000 0.883795460000 1.000000000000 C21 C 0.649135730000 0.647435380000 0.852281750000 1.000000000000 N1 N 0.571980120000 0.659773130000 0.706061000000 1.000000000000 H1 H 0.611487460000 0.998830080000 0.200334050000 1.000000000000 H2 H 0.488419680000 0.930724400000 0.106952400000 1.000000000000 H3 H 0.472623920000 0.528421570000 0.762698930000 1.000000000000 H4 H 0.743812680000 0.963794930000 0.480972260000 1.000000000000 H5 H 0.497503900000 0.827424820000 0.294232690000 1.000000000000 H6 H 0.613248050000 0.502170760000 1.035725320000 1.000000000000 H7 H 0.868677020000 0.608129670000 1.278291410000 1.000000000000 H8 H 0.920308020000 0.702905520000 1.207033380000 1.000000000000 H9 H 0.757226620000 0.531267800000 1.222769840000 1.000000000000 H10 H 0.906176150000 0.805357690000 1.014413540000 1.000000000000 H11 H 0.452675270000 0.631602490000 0.558800810000 1.000000000000 H12 H 0.825457610000 0.881423900000 0.754128790000 1.000000000000 H13 H 0.578437970000 0.747790380000 0.563399570000 1.000000000000 #END data_mol4_opt_14-QR-14-2098-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.8741 _cell_length_b 4.2583 _cell_length_c 21.1458 _cell_angle_alpha 90.0 _cell_angle_beta 90.5104 _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 0.642639870000 0.063804170000 0.813447880000 1.000000000000 C2 C 0.728212450000 -0.021213630000 0.824193940000 1.000000000000 C3 C 1.027956790000 0.505949470000 1.133440370000 1.000000000000 C4 C 0.601306970000 0.250794270000 0.855702570000 1.000000000000 C5 C 0.770297580000 0.082926620000 0.876945640000 1.000000000000 C6 C 0.980005210000 0.693735220000 1.171717030000 1.000000000000 C7 C 0.764002350000 1.015962880000 1.176749130000 1.000000000000 C8 C 0.641921900000 0.968109170000 1.106135090000 1.000000000000 C9 C 0.844992200000 0.955203850000 1.194018680000 1.000000000000 C10 C 0.602761460000 0.859436010000 1.053512840000 1.000000000000 C11 C 0.989793790000 0.387653580000 1.078093990000 1.000000000000 C12 C 0.604191790000 0.555354810000 0.955848270000 1.000000000000 C13 C 0.771891720000 0.386547530000 0.976482910000 1.000000000000 C14 C 0.728081660000 0.890461530000 1.120062370000 1.000000000000 C15 C 0.895679450000 0.761893270000 1.155004400000 1.000000000000 C16 C 0.643226880000 0.363458240000 0.911120360000 1.000000000000 C17 C 0.729494210000 0.278160730000 0.922135470000 1.000000000000 C18 C 0.646370730000 0.662960230000 1.009723190000 1.000000000000 C19 C 0.733481730000 0.578093220000 1.021546770000 1.000000000000 C20 C 0.775250090000 0.696941370000 1.079064470000 1.000000000000 C21 C 0.861999430000 0.631340690000 1.097667100000 1.000000000000 N1 N 0.911384070000 0.446484490000 1.061023650000 1.000000000000 H1 H 0.610286390000 -0.020787370000 0.771404200000 1.000000000000 H2 H 0.759932360000 -0.169552130000 0.790203050000 1.000000000000 H3 H 1.092819690000 0.449091570000 1.144925130000 1.000000000000 H4 H 0.536017840000 0.316060940000 0.847599620000 1.000000000000 H5 H 0.835565700000 0.018403500000 0.885287220000 1.000000000000 H6 H 1.005797340000 0.792052300000 1.215101320000 1.000000000000 H7 H 0.724544050000 1.162948650000 1.206107910000 1.000000000000 H8 H 0.608808180000 1.117284630000 1.139234780000 1.000000000000 H9 H 0.871839350000 1.051446730000 1.237208090000 1.000000000000 H10 H 0.537582790000 0.919316620000 1.043443130000 1.000000000000 H11 H 1.025537460000 0.237765620000 1.046463550000 1.000000000000 H12 H 0.538923920000 0.623645060000 0.948546310000 1.000000000000 H13 H 0.836655820000 0.319270150000 0.983814050000 1.000000000000 #END data_mol4_opt_15-QR-15-5578-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.5673 _cell_length_b 4.7144 _cell_length_c 38.4484 _cell_angle_alpha 90.0 _cell_angle_beta 30.900400000000005 _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 0.219545230000 0.320006220000 0.358264500000 1.000000000000 C2 C 0.207742000000 0.452517620000 0.333439590000 1.000000000000 C3 C 0.526931770000 1.663975530000 0.024985040000 1.000000000000 C4 C 0.288246730000 0.387782080000 0.331680560000 1.000000000000 C5 C 0.264965560000 0.649501740000 0.282635820000 1.000000000000 C6 C 0.592411780000 1.715422410000 0.003131850000 1.000000000000 C7 C 0.665004680000 1.476206130000 0.040213800000 1.000000000000 C8 C 0.608445310000 1.134217010000 0.120634780000 1.000000000000 C9 C 0.663235870000 1.619886230000 0.010808980000 1.000000000000 C10 C 0.550492360000 0.940489940000 0.170725550000 1.000000000000 C11 C 0.465059210000 1.463968790000 0.077111630000 1.000000000000 C12 C 0.420352670000 0.669761460000 0.249750070000 1.000000000000 C13 C 0.396647250000 0.927663220000 0.201387730000 1.000000000000 C14 C 0.600669200000 1.275174110000 0.093009320000 1.000000000000 C15 C 0.595948760000 1.570026450000 0.032781100000 1.000000000000 C16 C 0.349061890000 0.592038550000 0.278746410000 1.000000000000 C17 C 0.337402560000 0.726029280000 0.253562540000 1.000000000000 C18 C 0.479040720000 0.870073450000 0.198024480000 1.000000000000 C19 C 0.468187760000 1.006713120000 0.171966990000 1.000000000000 C20 C 0.531832000000 1.216290340000 0.117322740000 1.000000000000 C21 C 0.530067230000 1.369903770000 0.085686940000 1.000000000000 N1 N 0.466317970000 1.324633060000 0.105935300000 1.000000000000 H1 H 0.173575760000 0.164467860000 0.398535380000 1.000000000000 H2 H 0.152942220000 0.396142310000 0.355110180000 1.000000000000 H3 H 0.522388880000 1.771859310000 0.003279310000 1.000000000000 H4 H 0.297380800000 0.287018780000 0.350550000000 1.000000000000 H5 H 0.256154510000 0.750889380000 0.263575070000 1.000000000000 H6 H 0.642166730000 1.867187370000 -0.036959930000 1.000000000000 H7 H 0.716036550000 1.511944720000 0.023907520000 1.000000000000 H8 H 0.662505110000 1.187574230000 0.100057860000 1.000000000000 H9 H 0.712410360000 1.772362590000 -0.029323920000 1.000000000000 H10 H 0.556990480000 0.834952980000 0.191225990000 1.000000000000 H11 H 0.412130890000 1.416753870000 0.095895930000 1.000000000000 H12 H 0.430550570000 0.571650650000 0.268002370000 1.000000000000 H13 H 0.386644170000 1.025406250000 0.183221160000 1.000000000000 #END data_mol4_opt_4-QR-4-5023-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 34.0677 _cell_length_b 4.8684 _cell_length_c 14.9852 _cell_angle_alpha 90.0 _cell_angle_beta 16.6358 _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 0.400829440000 0.963110160000 0.360909690000 1.000000000000 C2 C 0.391943310000 1.140341570000 0.305048890000 1.000000000000 C3 C -0.225649660000 2.290314320000 1.549944360000 1.000000000000 C4 C 0.301997790000 0.969114280000 0.641004730000 1.000000000000 C5 C 0.284417030000 1.319173880000 0.530772900000 1.000000000000 C6 C -0.318407240000 2.274758720000 1.820724040000 1.000000000000 C7 C -0.369122130000 1.885509900000 2.140333780000 1.000000000000 C8 C -0.236616360000 1.525516890000 1.925817270000 1.000000000000 C9 C -0.392169000000 2.067926250000 2.123615780000 1.000000000000 C10 C -0.128542970000 1.352690620000 1.696191010000 1.000000000000 C11 C -0.111535810000 2.113992040000 1.304572660000 1.000000000000 C12 C 0.084619100000 1.167516040000 1.171877920000 1.000000000000 C13 C 0.068458970000 1.514427410000 1.059420950000 1.000000000000 C14 C -0.251719830000 1.710694990000 1.884854210000 1.000000000000 C15 C -0.297538790000 2.086824100000 1.845701590000 1.000000000000 C16 C 0.188613010000 1.152748720000 0.881247940000 1.000000000000 C17 C 0.179315000000 1.331837710000 0.825783290000 1.000000000000 C18 C -0.025384870000 1.348624950000 1.403583250000 1.000000000000 C19 C -0.035964990000 1.531224040000 1.350594540000 1.000000000000 C20 C -0.153759410000 1.718856160000 1.601850000000 1.000000000000 C21 C -0.178358920000 1.914831720000 1.583820950000 1.000000000000 N1 N -0.088865470000 1.936214400000 1.319764610000 1.000000000000 H1 H 0.486711610000 0.822730140000 0.179472820000 1.000000000000 H2 H 0.471198350000 1.132727800000 0.081732370000 1.000000000000 H3 H -0.238642260000 2.432324680000 1.523245760000 1.000000000000 H4 H 0.308529670000 0.834029520000 0.684222070000 1.000000000000 H5 H 0.277370160000 1.454689760000 0.488840710000 1.000000000000 H6 H -0.408517550000 2.405478710000 2.018435870000 1.000000000000 H7 H -0.440444030000 1.869019270000 2.350967000000 1.000000000000 H8 H -0.314786830000 1.528107390000 2.147561020000 1.000000000000 H9 H -0.481670190000 2.200207910000 2.318876940000 1.000000000000 H10 H -0.118021540000 1.213639010000 1.729429200000 1.000000000000 H11 H -0.035516710000 2.119777600000 1.085892560000 1.000000000000 H12 H 0.089193920000 1.033748390000 1.219816860000 1.000000000000 H13 H 0.063650550000 1.647226300000 1.012488400000 1.000000000000 #END data_mol4_opt_14-QR-14-6349-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.5223 _cell_length_b 12.8019 _cell_length_c 16.2615 _cell_angle_alpha 90.0 _cell_angle_beta 30.287400000000005 _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 0.929998600000 0.906736340000 0.953497180000 1.000000000000 C2 C 1.097640280000 0.899731330000 0.884839090000 1.000000000000 C3 C 1.349468330000 0.418892920000 1.035433140000 1.000000000000 C4 C 0.789553640000 0.830390190000 1.055909970000 1.000000000000 C5 C 1.120608040000 0.816520900000 0.920333940000 1.000000000000 C6 C 1.198104110000 0.348332010000 1.140564230000 1.000000000000 C7 C 0.730389370000 0.311874860000 1.365283250000 1.000000000000 C8 C 0.560089820000 0.414759520000 1.382999550000 1.000000000000 C9 C 0.881190670000 0.293339890000 1.309571190000 1.000000000000 C10 C 0.543585730000 0.498140510000 1.344351240000 1.000000000000 C11 C 1.338425680000 0.506978990000 0.991893410000 1.000000000000 C12 C 0.669872630000 0.662466210000 1.199507310000 1.000000000000 C13 C 0.999371280000 0.649462350000 1.063879540000 1.000000000000 C14 C 0.725767350000 0.402502900000 1.317582660000 1.000000000000 C15 C 1.039017120000 0.365487760000 1.200933200000 1.000000000000 C16 C 0.808783270000 0.742677050000 1.095508180000 1.000000000000 C17 C 0.977630450000 0.735311400000 1.026481730000 1.000000000000 C18 C 0.691562900000 0.577378760000 1.236620960000 1.000000000000 C19 C 0.861616430000 0.568773690000 1.167485150000 1.000000000000 C20 C 0.878128410000 0.477517720000 1.210049540000 1.000000000000 C21 C 1.039932790000 0.457497970000 1.150095760000 1.000000000000 N1 N 1.192339460000 0.525500750000 1.045876260000 1.000000000000 H1 H 0.914184970000 0.973208950000 0.924061160000 1.000000000000 H2 H 1.207395070000 0.960949130000 0.803948130000 1.000000000000 H3 H 1.473660130000 0.408002360000 0.986886500000 1.000000000000 H4 H 0.661476700000 0.835572320000 1.108488190000 1.000000000000 H5 H 1.248350840000 0.810935280000 0.868114770000 1.000000000000 H6 H 1.198083110000 0.278752720000 1.178705950000 1.000000000000 H7 H 0.608983780000 0.257416100000 1.448178380000 1.000000000000 H8 H 0.447696750000 0.354840320000 1.464812900000 1.000000000000 H9 H 0.883656170000 0.224224600000 1.346378780000 1.000000000000 H10 H 0.417811000000 0.506632590000 1.394368490000 1.000000000000 H11 H 1.455323320000 0.564787310000 0.908809770000 1.000000000000 H12 H 0.540549820000 0.666298270000 1.253536170000 1.000000000000 H13 H 1.127480280000 0.645513570000 1.010506850000 1.000000000000 #END data_mol4_opt_4-QR-4-3281-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.2106 _cell_length_b 4.6661 _cell_length_c 17.4096 _cell_angle_alpha 90.0 _cell_angle_beta 21.6928 _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 0.947495940000 0.772767380000 0.187363510000 1.000000000000 C2 C 0.911170570000 0.706710660000 0.310072300000 1.000000000000 C3 C 0.248095160000 -0.477949650000 1.283111240000 1.000000000000 C4 C 0.870657410000 0.638641160000 0.223775490000 1.000000000000 C5 C 0.798895220000 0.508105280000 0.466129950000 1.000000000000 C6 C 0.178647820000 -0.594902590000 1.305383880000 1.000000000000 C7 C 0.202614260000 -0.538342890000 1.064290850000 1.000000000000 C8 C 0.364030860000 -0.250402360000 0.778128980000 1.000000000000 C9 C 0.155028380000 -0.626278770000 1.193817650000 1.000000000000 C10 C 0.475923490000 -0.053463940000 0.625395520000 1.000000000000 C11 C 0.365175930000 -0.271774310000 1.126119200000 1.000000000000 C12 C 0.670703550000 0.287368400000 0.429373980000 1.000000000000 C13 C 0.600742780000 0.159161650000 0.668607700000 1.000000000000 C14 C 0.321965070000 -0.328219520000 0.907248020000 1.000000000000 C15 C 0.225242030000 -0.507514240000 1.173513300000 1.000000000000 C16 C 0.753065930000 0.430786630000 0.385056470000 1.000000000000 C17 C 0.716147990000 0.363517370000 0.509063420000 1.000000000000 C18 C 0.556117080000 0.084838870000 0.587868550000 1.000000000000 C19 C 0.517827520000 0.014219190000 0.714113560000 1.000000000000 C20 C 0.396293290000 -0.201063930000 0.879239880000 1.000000000000 C21 C 0.345477870000 -0.295848190000 1.017822040000 1.000000000000 N1 N 0.411475990000 -0.185118500000 1.000484430000 1.000000000000 H1 H 1.036751580000 0.930676210000 0.064409140000 1.000000000000 H2 H 0.973261170000 0.815106470000 0.278963130000 1.000000000000 H3 H 0.215074510000 -0.540430510000 1.381687440000 1.000000000000 H4 H 0.898136100000 0.688733070000 0.130392160000 1.000000000000 H5 H 0.770953840000 0.457180090000 0.559961250000 1.000000000000 H6 H 0.087634920000 -0.755173160000 1.423533920000 1.000000000000 H7 H 0.150135650000 -0.627357860000 1.077887180000 1.000000000000 H8 H 0.303244100000 -0.354769560000 0.806515930000 1.000000000000 H9 H 0.064227100000 -0.786223260000 1.312812050000 1.000000000000 H10 H 0.506944320000 0.003693760000 0.528531440000 1.000000000000 H11 H 0.423270540000 -0.173855430000 1.103102520000 1.000000000000 H12 H 0.696331340000 0.334809110000 0.337887770000 1.000000000000 H13 H 0.575046780000 0.111847840000 0.759657230000 1.000000000000 #END data_mol4_opt_4-QR-4-4264-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.9007 _cell_length_b 3.9504 _cell_length_c 15.9603 _cell_angle_alpha 90.0 _cell_angle_beta 44.5018 _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 0.682397920000 0.352390550000 0.983366910000 1.000000000000 C2 C 0.702021140000 0.492451150000 1.050354230000 1.000000000000 C3 C 0.213207510000 0.515316420000 1.794937240000 1.000000000000 C4 C 0.574963250000 0.203963530000 1.040319860000 1.000000000000 C5 C 0.613683210000 0.480501840000 1.172643400000 1.000000000000 C6 C 0.109548350000 0.363412800000 1.841279720000 1.000000000000 C7 C -0.009070110000 -0.040405970000 1.733827150000 1.000000000000 C8 C 0.076799170000 -0.145644330000 1.534310760000 1.000000000000 C9 C -0.004497300000 0.078976630000 1.810320040000 1.000000000000 C10 C 0.166575420000 -0.128962330000 1.413749800000 1.000000000000 C11 C 0.309054610000 0.538549640000 1.669810270000 1.000000000000 C12 C 0.369447160000 0.039074130000 1.230473050000 1.000000000000 C13 C 0.409054850000 0.313824410000 1.360838430000 1.000000000000 C14 C 0.090636570000 -0.010735570000 1.607403750000 1.000000000000 C15 C 0.101861310000 0.237464350000 1.764149670000 1.000000000000 C16 C 0.481010540000 0.187218540000 1.167549450000 1.000000000000 C17 C 0.500463630000 0.328030570000 1.235403980000 1.000000000000 C18 C 0.278792800000 0.025457860000 1.354945540000 1.000000000000 C19 C 0.297264340000 0.165997320000 1.424669830000 1.000000000000 C20 C 0.199051380000 0.145148850000 1.555708090000 1.000000000000 C21 C 0.203993160000 0.272409840000 1.637731300000 1.000000000000 N1 N 0.305016460000 0.424125130000 1.595231430000 1.000000000000 H1 H 0.753369750000 0.364139750000 0.886557000000 1.000000000000 H2 H 0.787706230000 0.609005110000 1.003700260000 1.000000000000 H3 H 0.222016580000 0.614417830000 1.851658100000 1.000000000000 H4 H 0.559760620000 0.096992620000 0.989404700000 1.000000000000 H5 H 0.628388890000 0.587017650000 1.223993790000 1.000000000000 H6 H 0.032433280000 0.337520740000 1.937097460000 1.000000000000 H7 H -0.089657090000 -0.162257210000 1.767814400000 1.000000000000 H8 H -0.008237910000 -0.262411800000 1.578735340000 1.000000000000 H9 H -0.080688630000 0.055358950000 1.906345010000 1.000000000000 H10 H 0.155235570000 -0.231962330000 1.359296270000 1.000000000000 H11 H 0.392838110000 0.656860850000 1.629385240000 1.000000000000 H12 H 0.352419180000 -0.068918990000 1.181151980000 1.000000000000 H13 H 0.425706030000 0.420952490000 1.409968030000 1.000000000000 #END data_mol4_opt_15-QR-15-6107-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.8726 _cell_length_b 4.0253 _cell_length_c 32.7222 _cell_angle_alpha 90.0 _cell_angle_beta 47.7896 _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 0.185791420000 0.631626640000 0.975153320000 1.000000000000 C2 C 0.174198380000 0.584346090000 1.024423680000 1.000000000000 C3 C -0.143017610000 1.200798100000 1.341081060000 1.000000000000 C4 C 0.143052950000 0.792980520000 0.976501700000 1.000000000000 C5 C 0.120137270000 0.699632020000 1.073813700000 1.000000000000 C6 C -0.181694020000 1.360702520000 1.336906550000 1.000000000000 C7 C -0.185284400000 1.583060050000 1.229483200000 1.000000000000 C8 C -0.112430950000 1.490043360000 1.129881470000 1.000000000000 C9 C -0.203466940000 1.556809250000 1.279901620000 1.000000000000 C10 C -0.058514400000 1.371509530000 1.082059480000 1.000000000000 C11 C -0.086334560000 1.073532520000 1.292321660000 1.000000000000 C12 C 0.040995360000 1.083256760000 1.031043560000 1.000000000000 C13 C 0.018718130000 0.988429440000 1.127385480000 1.000000000000 C14 C -0.127252750000 1.449831650000 1.181155070000 1.000000000000 C15 C -0.164065050000 1.392779510000 1.285072350000 1.000000000000 C16 C 0.086275810000 0.916302240000 1.027219590000 1.000000000000 C17 C 0.074404980000 0.869013020000 1.076987990000 1.000000000000 C18 C -0.014212280000 1.201882240000 1.081075100000 1.000000000000 C19 C -0.026903850000 1.155244150000 1.131711710000 1.000000000000 C20 C -0.085814220000 1.284329730000 1.183470900000 1.000000000000 C21 C -0.105387930000 1.255635440000 1.237539930000 1.000000000000 N1 N -0.068385060000 1.099060180000 1.243311130000 1.000000000000 H1 H 0.228869250000 0.538701770000 0.936393730000 1.000000000000 H2 H 0.208590270000 0.455924290000 1.022560490000 1.000000000000 H3 H -0.155179170000 1.171897460000 1.380227700000 1.000000000000 H4 H 0.151799220000 0.829444860000 0.938959660000 1.000000000000 H5 H 0.111148260000 0.663863390000 1.111471730000 1.000000000000 H6 H -0.226094000000 1.464147080000 1.373029330000 1.000000000000 H7 H -0.214921840000 1.707391770000 1.224925690000 1.000000000000 H8 H -0.145921640000 1.618876680000 1.130543800000 1.000000000000 H9 H -0.247676110000 1.658695120000 1.316458560000 1.000000000000 H10 H -0.047773720000 1.402983940000 1.043522040000 1.000000000000 H11 H -0.054343850000 0.944893710000 1.293795390000 1.000000000000 H12 H 0.048919230000 1.122656950000 0.993930210000 1.000000000000 H13 H 0.010765960000 0.949816180000 1.164255170000 1.000000000000 #END data_mol4_opt_14-QR-14-4364-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9509 _cell_length_b 20.3746 _cell_length_c 20.5642 _cell_angle_alpha 90.0 _cell_angle_beta 57.1462 _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 0.539450440000 0.023942740000 0.323892200000 1.000000000000 C2 C 0.750856780000 0.073903470000 0.267682550000 1.000000000000 C3 C 1.494801600000 0.435199150000 0.340830980000 1.000000000000 C4 C 0.435996640000 0.032522580000 0.398540300000 1.000000000000 C5 C 0.853527280000 0.131197340000 0.287550800000 1.000000000000 C6 C 1.370921580000 0.438108120000 0.417376130000 1.000000000000 C7 C 0.827065950000 0.334980240000 0.593019390000 1.000000000000 C8 C 0.526079550000 0.225671850000 0.618024730000 1.000000000000 C9 C 1.029223090000 0.386961680000 0.546544790000 1.000000000000 C10 C 0.431597810000 0.169838150000 0.595836460000 1.000000000000 C11 C 1.402723610000 0.377995540000 0.315158670000 1.000000000000 C12 C 0.439739780000 0.103052790000 0.496634310000 1.000000000000 C13 C 0.855001370000 0.200587190000 0.385893360000 1.000000000000 C14 C 0.740561780000 0.277968520000 0.564252370000 1.000000000000 C15 C 1.159338430000 0.384952740000 0.467213370000 1.000000000000 C16 C 0.538080760000 0.091581380000 0.421224090000 1.000000000000 C17 C 0.751357010000 0.142059230000 0.364713410000 1.000000000000 C18 C 0.542461150000 0.161180750000 0.517578750000 1.000000000000 C19 C 0.758754580000 0.212552480000 0.461057070000 1.000000000000 C20 C 0.860920780000 0.272938690000 0.485874910000 1.000000000000 C21 C 1.078352180000 0.328610530000 0.436048960000 1.000000000000 N1 N 1.205855790000 0.327529350000 0.359996480000 1.000000000000 H1 H 0.460509080000 -0.021125320000 0.307135550000 1.000000000000 H2 H 0.830324520000 0.066238400000 0.208825280000 1.000000000000 H3 H 1.657819510000 0.475120950000 0.301085660000 1.000000000000 H4 H 0.274584770000 -0.005519860000 0.441541490000 1.000000000000 H5 H 1.014901070000 0.169392030000 0.244801460000 1.000000000000 H6 H 1.433005410000 0.480888940000 0.440708280000 1.000000000000 H7 H 0.726216240000 0.335810110000 0.653693310000 1.000000000000 H8 H 0.441421180000 0.232183490000 0.677377650000 1.000000000000 H9 H 1.093942990000 0.430130970000 0.568852760000 1.000000000000 H10 H 0.269643950000 0.130570590000 0.636928640000 1.000000000000 H11 H 1.495558800000 0.373655410000 0.254930770000 1.000000000000 H12 H 0.277728490000 0.065628050000 0.540526550000 1.000000000000 H13 H 1.015521920000 0.237802760000 0.342465510000 1.000000000000 #END data_mol4_opt_15-QR-15-3653-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 45.9194 _cell_length_b 4.2454 _cell_length_c 21.552 _cell_angle_alpha 90.0 _cell_angle_beta 42.6821 _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 0.425699140000 1.146907580000 0.035907510000 1.000000000000 C2 C 0.382618750000 1.239141100000 0.115708150000 1.000000000000 C3 C 0.237435600000 0.757546270000 0.655330450000 1.000000000000 C4 C 0.447502110000 0.959972110000 0.042810770000 1.000000000000 C5 C 0.362426560000 1.142091270000 0.200423110000 1.000000000000 C6 C 0.262494850000 0.569011710000 0.653075900000 1.000000000000 C7 C 0.371890650000 0.230945830000 0.482511050000 1.000000000000 C8 C 0.432189450000 0.264378170000 0.315715160000 1.000000000000 C9 C 0.331271540000 0.299069580000 0.564822490000 1.000000000000 C10 C 0.450906510000 0.366192220000 0.233493160000 1.000000000000 C11 C 0.255590480000 0.868854190000 0.571310110000 1.000000000000 C12 C 0.448139940000 0.663098400000 0.141088380000 1.000000000000 C13 C 0.363706940000 0.846017330000 0.297063270000 1.000000000000 C14 C 0.388882630000 0.349527240000 0.399028190000 1.000000000000 C15 C 0.304811080000 0.493277540000 0.568596360000 1.000000000000 C16 C 0.427449170000 0.854584850000 0.129946130000 1.000000000000 C17 C 0.384023200000 0.947170630000 0.210567680000 1.000000000000 C18 C 0.427923470000 0.562673830000 0.226956530000 1.000000000000 C19 C 0.384089740000 0.654955100000 0.309031210000 1.000000000000 C20 C 0.364158740000 0.543530260000 0.398051420000 1.000000000000 C21 C 0.320655390000 0.617029490000 0.486310620000 1.000000000000 N1 N 0.294905450000 0.802864070000 0.491292790000 1.000000000000 H1 H 0.441190790000 1.225936950000 -0.030645250000 1.000000000000 H2 H 0.365853890000 1.387321090000 0.108912430000 1.000000000000 H3 H 0.204858010000 0.820130010000 0.718997220000 1.000000000000 H4 H 0.480372810000 0.889206950000 -0.017981870000 1.000000000000 H5 H 0.329571540000 1.212129170000 0.261427100000 1.000000000000 H6 H 0.250350420000 0.475863540000 0.715587410000 1.000000000000 H7 H 0.392468960000 0.083186960000 0.478600480000 1.000000000000 H8 H 0.449636790000 0.115185790000 0.320537310000 1.000000000000 H9 H 0.318589160000 0.208060170000 0.628004130000 1.000000000000 H10 H 0.483678030000 0.300672440000 0.170912320000 1.000000000000 H11 H 0.236847030000 1.019070140000 0.570019710000 1.000000000000 H12 H 0.481015180000 0.589369410000 0.081084660000 1.000000000000 H13 H 0.331086690000 0.918697240000 0.356687430000 1.000000000000 #END data_mol4_opt_15-QR-15-3624-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.0452 _cell_length_b 3.9974 _cell_length_c 43.4814 _cell_angle_alpha 90.0 _cell_angle_beta 33.9103 _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 0.136977270000 0.636153770000 0.024599960000 1.000000000000 C2 C 0.223787460000 0.585947750000 -0.024863610000 1.000000000000 C3 C 0.538877380000 1.199264600000 -0.340953800000 1.000000000000 C4 C 0.096801330000 0.797427160000 0.023487420000 1.000000000000 C5 C 0.268240380000 0.698359040000 -0.074204500000 1.000000000000 C6 C 0.491508760000 1.353542430000 -0.336698480000 1.000000000000 C7 C 0.272761830000 1.569139280000 -0.229049860000 1.000000000000 C8 C 0.146788540000 1.480696110000 -0.129375160000 1.000000000000 C9 C 0.355383130000 1.543101480000 -0.279542200000 1.000000000000 C10 C 0.105376950000 1.366293330000 -0.081572750000 1.000000000000 C11 C 0.498360010000 1.075986960000 -0.292230220000 1.000000000000 C12 C 0.103369380000 1.083669740000 -0.030782930000 1.000000000000 C13 C 0.273561410000 0.984459850000 -0.127468240000 1.000000000000 C14 C 0.234458220000 1.439856710000 -0.180767940000 1.000000000000 C15 C 0.405438870000 1.383858070000 -0.284824510000 1.000000000000 C16 C 0.141177130000 0.917651090000 -0.027176820000 1.000000000000 C17 C 0.228712620000 0.867630710000 -0.077133340000 1.000000000000 C18 C 0.147945580000 1.199171620000 -0.080767960000 1.000000000000 C19 C 0.236445740000 1.151094890000 -0.131555770000 1.000000000000 C20 C 0.280791040000 1.277749360000 -0.183234690000 1.000000000000 C21 C 0.369370030000 1.250550570000 -0.237347870000 1.000000000000 N1 N 0.418256970000 1.099682500000 -0.243193930000 1.000000000000 H1 H 0.102743690000 0.545409270000 0.063315200000 1.000000000000 H2 H 0.254564310000 0.457679960000 -0.023184950000 1.000000000000 H3 H 0.605051220000 1.172087090000 -0.380126250000 1.000000000000 H4 H 0.030561660000 0.835961310000 0.061172820000 1.000000000000 H5 H 0.334469430000 0.660542890000 -0.112004320000 1.000000000000 H6 H 0.519115170000 1.454135660000 -0.372778220000 1.000000000000 H7 H 0.233793520000 1.690357850000 -0.224392650000 1.000000000000 H8 H 0.114417630000 1.606953260000 -0.129920140000 1.000000000000 H9 H 0.384049490000 1.642138990000 -0.316058670000 1.000000000000 H10 H 0.039100430000 1.398668060000 -0.042931740000 1.000000000000 H11 H 0.533589810000 0.952212260000 -0.293757860000 1.000000000000 H12 H 0.037126110000 1.124226370000 0.006451850000 1.000000000000 H13 H 0.339275850000 0.944361040000 -0.164467350000 1.000000000000 #END data_mol4_opt_14-QR-14-1013-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.5157 _cell_length_b 4.1759 _cell_length_c 28.6565 _cell_angle_alpha 90.0 _cell_angle_beta 49.5386 _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 0.219504980000 0.164839720000 0.994167700000 1.000000000000 C2 C 0.209184880000 0.321450830000 1.041655740000 1.000000000000 C3 C -0.360284010000 0.315215480000 1.415150870000 1.000000000000 C4 C 0.130838990000 -0.007033910000 1.007438750000 1.000000000000 C5 C 0.110426630000 0.302186890000 1.101235100000 1.000000000000 C6 C -0.442987620000 0.139090750000 1.422394450000 1.000000000000 C7 C -0.482754770000 -0.318139770000 1.327171620000 1.000000000000 C8 C -0.359148620000 -0.429102900000 1.217244180000 1.000000000000 C9 C -0.505962900000 -0.185121590000 1.377508470000 1.000000000000 C10 C -0.260032970000 -0.404343830000 1.159095510000 1.000000000000 C11 C -0.255699800000 0.347629130000 1.355382780000 1.000000000000 C12 C -0.066610190000 -0.203934040000 1.085197200000 1.000000000000 C13 C -0.085757770000 0.103507550000 1.177926420000 1.000000000000 C14 C -0.375242380000 -0.278328470000 1.267410200000 1.000000000000 C15 C -0.421594410000 -0.001600600000 1.370964190000 1.000000000000 C16 C 0.026771440000 -0.032013320000 1.068978070000 1.000000000000 C17 C 0.016048640000 0.125444170000 1.116988610000 1.000000000000 C18 C -0.167611210000 -0.225227430000 1.145678530000 1.000000000000 C19 C -0.179582830000 -0.067989340000 1.194682620000 1.000000000000 C20 C -0.287684720000 -0.097727270000 1.257749110000 1.000000000000 C21 C -0.312523800000 0.044217190000 1.311735500000 1.000000000000 N1 N -0.232830300000 0.219972930000 1.306394840000 1.000000000000 H1 H 0.298354380000 0.182690700000 0.947228690000 1.000000000000 H2 H 0.280323370000 0.456511360000 1.030277600000 1.000000000000 H3 H -0.373976350000 0.426132170000 1.453662210000 1.000000000000 H4 H 0.138495100000 -0.126677650000 0.971281380000 1.000000000000 H5 H 0.102302030000 0.421295480000 1.137564680000 1.000000000000 H6 H -0.525465850000 0.105049750000 1.467350840000 1.000000000000 H7 H -0.546330560000 -0.459097430000 1.331488740000 1.000000000000 H8 H -0.429149970000 -0.564633670000 1.227322280000 1.000000000000 H9 H -0.587917040000 -0.216574990000 1.422800260000 1.000000000000 H10 H -0.248699760000 -0.519458850000 1.121497790000 1.000000000000 H11 H -0.187833270000 0.485054800000 1.347614000000 1.000000000000 H12 H -0.060690760000 -0.324934410000 1.049668030000 1.000000000000 H13 H -0.091860170000 0.223484950000 1.213249330000 1.000000000000 #END data_mol4_opt_19-QR-19-1746-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.368 _cell_length_b 21.7974 _cell_length_c 4.518 _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 0.868943600000 0.428130530000 0.815247330000 1.000000000000 C2 C 0.943145140000 0.386265630000 0.866230520000 1.000000000000 C3 C 1.003845390000 0.038907120000 0.105978490000 1.000000000000 C4 C 0.797858860000 0.413111060000 0.627049720000 1.000000000000 C5 C 0.944387200000 0.330423200000 0.727649270000 1.000000000000 C6 C 0.928404730000 0.029078440000 -0.074394010000 1.000000000000 C7 C 0.715082260000 0.110008080000 -0.311895570000 1.000000000000 C8 C 0.650072980000 0.210708820000 -0.193825210000 1.000000000000 C9 C 0.780557620000 0.065322300000 -0.288618950000 1.000000000000 C10 C 0.651762920000 0.265385440000 -0.052892640000 1.000000000000 C11 C 1.008484530000 0.095199180000 0.257359910000 1.000000000000 C12 C 0.726108120000 0.337531590000 0.284879910000 1.000000000000 C13 C 0.872056710000 0.255890470000 0.386049010000 1.000000000000 C14 C 0.722867970000 0.166406780000 -0.153583700000 1.000000000000 C15 C 0.859046650000 0.074564520000 -0.102766910000 1.000000000000 C16 C 0.796938330000 0.355344300000 0.479129440000 1.000000000000 C17 C 0.871643620000 0.313019150000 0.529864780000 1.000000000000 C18 C 0.726571630000 0.280803910000 0.142555720000 1.000000000000 C19 C 0.801704990000 0.237632200000 0.191161300000 1.000000000000 C20 C 0.799197360000 0.178413410000 0.035731470000 1.000000000000 C21 C 0.869457460000 0.130555150000 0.060102510000 1.000000000000 N1 N 0.945089700000 0.138614800000 0.236291090000 1.000000000000 H1 H 0.869083270000 0.472161930000 0.926932830000 1.000000000000 H2 H 0.998865840000 0.398956140000 1.016041930000 1.000000000000 H3 H 1.058266150000 0.004958760000 0.132476790000 1.000000000000 H4 H 0.741148330000 0.444970940000 0.587845300000 1.000000000000 H5 H 1.000905030000 0.298396320000 0.766004810000 1.000000000000 H6 H 0.920833220000 -0.013404920000 -0.197321790000 1.000000000000 H7 H 0.654827810000 0.103603450000 -0.453175270000 1.000000000000 H8 H 0.593270580000 0.199068850000 -0.341607730000 1.000000000000 H9 H 0.774148800000 0.022567840000 -0.409793990000 1.000000000000 H10 H 0.596419840000 0.298581940000 -0.085010590000 1.000000000000 H11 H 1.067113690000 0.104864640000 0.402404670000 1.000000000000 H12 H 0.668678720000 0.368729940000 0.243074790000 1.000000000000 H13 H 0.928924780000 0.224847440000 0.427289070000 1.000000000000 #END data_mol4_opt_14-QR-14-6075-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.5415 _cell_length_b 27.0147 _cell_length_c 13.1393 _cell_angle_alpha 90.0 _cell_angle_beta 116.8796 _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 0.933600790000 0.896053960000 0.673033610000 1.000000000000 C2 C 0.726786100000 0.855168860000 0.616567700000 1.000000000000 C3 C 0.155082130000 0.765410510000 -0.055601640000 1.000000000000 C4 C 1.059300790000 0.925366330000 0.617065420000 1.000000000000 C5 C 0.650908910000 0.844625070000 0.505525630000 1.000000000000 C6 C 0.293191070000 0.797737130000 -0.102486450000 1.000000000000 C7 C 0.828528840000 0.908509740000 -0.018175630000 1.000000000000 C8 C 1.093080410000 0.955804350000 0.159190600000 1.000000000000 C9 C 0.637674890000 0.870979750000 -0.083633090000 1.000000000000 C10 C 1.162190660000 0.964791110000 0.268905080000 1.000000000000 C11 C 0.220168540000 0.773362780000 0.058426630000 1.000000000000 C12 C 1.106346740000 0.944168610000 0.439984070000 1.000000000000 C13 C 0.701240030000 0.863848110000 0.330254390000 1.000000000000 C14 C 0.887308450000 0.915065060000 0.097216480000 1.000000000000 C15 C 0.492116820000 0.837192790000 -0.036763610000 1.000000000000 C16 C 0.985238160000 0.915455050000 0.501398530000 1.000000000000 C17 C 0.776914770000 0.874256130000 0.444185950000 1.000000000000 C18 C 1.030780010000 0.933821500000 0.326901150000 1.000000000000 C19 C 0.821228890000 0.892249840000 0.268083500000 1.000000000000 C20 C 0.748917680000 0.882777800000 0.148898830000 1.000000000000 C21 C 0.544954450000 0.842494860000 0.078776520000 1.000000000000 N1 N 0.404228490000 0.809761980000 0.122190040000 1.000000000000 H1 H 0.991097450000 0.903865570000 0.761002590000 1.000000000000 H2 H 0.629484120000 0.832355040000 0.662268290000 1.000000000000 H3 H 0.001428030000 0.734758220000 -0.103706150000 1.000000000000 H4 H 1.217095070000 0.956592870000 0.659956920000 1.000000000000 H5 H 0.493305950000 0.813454790000 0.462228700000 1.000000000000 H6 H 0.252465180000 0.793565270000 -0.190037020000 1.000000000000 H7 H 0.941475710000 0.934559490000 -0.052805810000 1.000000000000 H8 H 1.192565260000 0.979346170000 0.115324470000 1.000000000000 H9 H 0.594230290000 0.866235440000 -0.171301510000 1.000000000000 H10 H 1.318248420000 0.995667320000 0.315030250000 1.000000000000 H11 H 0.115718080000 0.748594100000 0.098890040000 1.000000000000 H12 H 1.264240370000 0.975619440000 0.481339170000 1.000000000000 H13 H 0.544504550000 0.832685060000 0.289022450000 1.000000000000 #END data_mol4_opt_9-QR-9-1788-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.5247 _cell_length_b 26.6483 _cell_length_c 13.142 _cell_angle_alpha 90.0 _cell_angle_beta 64.7541 _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 0.061368070000 0.146682740000 0.928739280000 1.000000000000 C2 C 0.267273630000 0.105346320000 0.874572400000 1.000000000000 C3 C 0.849663410000 0.015605920000 0.207126170000 1.000000000000 C4 C -0.063944100000 0.176214900000 0.871393360000 1.000000000000 C5 C 0.342705150000 0.094588220000 0.764386880000 1.000000000000 C6 C 0.706706210000 0.047591440000 0.159378230000 1.000000000000 C7 C 0.161751900000 0.158172220000 0.239213890000 1.000000000000 C8 C -0.102655030000 0.205972740000 0.413765720000 1.000000000000 C9 C 0.354636390000 0.120540500000 0.175523970000 1.000000000000 C10 C -0.170130560000 0.215295210000 0.522548550000 1.000000000000 C11 C 0.786024510000 0.023868380000 0.320288470000 1.000000000000 C12 C -0.111846560000 0.194925110000 0.693918610000 1.000000000000 C13 C 0.292688260000 0.113855720000 0.588543140000 1.000000000000 C14 C 0.104382790000 0.165024170000 0.353811300000 1.000000000000 C15 C 0.504308720000 0.087000950000 0.223425890000 1.000000000000 C16 C 0.009541280000 0.166075650000 0.756580030000 1.000000000000 C17 C 0.217150370000 0.124444430000 0.701658370000 1.000000000000 C18 C -0.036918310000 0.184341860000 0.581712730000 1.000000000000 C19 C 0.173123740000 0.142469770000 0.525050350000 1.000000000000 C20 C 0.245515560000 0.132844520000 0.406619550000 1.000000000000 C21 C 0.452802740000 0.092581490000 0.338243900000 1.000000000000 N1 N 0.598518700000 0.060200000000 0.382530700000 1.000000000000 H1 H 0.004146480000 0.154651300000 1.016066960000 1.000000000000 H2 H 0.364318580000 0.082368150000 0.921334160000 1.000000000000 H3 H 1.006283510000 -0.014977920000 0.160280540000 1.000000000000 H4 H -0.221188840000 0.207769660000 0.912548540000 1.000000000000 H5 H 0.499784900000 0.063092790000 0.722821020000 1.000000000000 H6 H 0.746476390000 0.043213430000 0.072375550000 1.000000000000 H7 H 0.046128700000 0.184088280000 0.203718930000 1.000000000000 H8 H -0.204121210000 0.229433370000 0.369091410000 1.000000000000 H9 H 0.397140400000 0.115587370000 0.088430330000 1.000000000000 H10 H -0.326748370000 0.246374400000 0.567092640000 1.000000000000 H11 H 0.894609950000 -0.000588090000 0.361346920000 1.000000000000 H12 H -0.269994320000 0.226614040000 0.733635450000 1.000000000000 H13 H 0.449372570000 0.082422410000 0.548974860000 1.000000000000 #END data_mol4_opt_15-QR-15-3962-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.5678 _cell_length_b 4.213 _cell_length_c 24.9484 _cell_angle_alpha 90.0 _cell_angle_beta 56.4918 _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 0.381584160000 1.045441480000 0.845300380000 1.000000000000 C2 C 0.422935350000 1.111634270000 0.848644490000 1.000000000000 C3 C 0.465769050000 0.480765080000 1.132036770000 1.000000000000 C4 C 0.343566900000 0.863381870000 0.891465090000 1.000000000000 C5 C 0.425224730000 0.994019720000 0.898083870000 1.000000000000 C6 C 0.425269190000 0.304867190000 1.175464560000 1.000000000000 C7 C 0.307584440000 0.039024200000 1.200952770000 1.000000000000 C8 C 0.269506720000 0.119776920000 1.140666250000 1.000000000000 C9 C 0.344283900000 0.078491090000 1.210889740000 1.000000000000 C10 C 0.268831610000 0.240101420000 1.090942920000 1.000000000000 C11 C 0.466643310000 0.610919660000 1.079506330000 1.000000000000 C12 C 0.306947000000 0.550139520000 0.992158660000 1.000000000000 C13 C 0.388255670000 0.680901910000 0.998127060000 1.000000000000 C14 C 0.310157750000 0.176047950000 1.146878490000 1.000000000000 C15 C 0.386452930000 0.260101650000 1.166571930000 1.000000000000 C16 C 0.344742780000 0.737172580000 0.943620780000 1.000000000000 C17 C 0.386378870000 0.803277140000 0.947148780000 1.000000000000 C18 C 0.308841740000 0.429129200000 1.042745790000 1.000000000000 C19 C 0.350728420000 0.493360400000 1.046856180000 1.000000000000 C20 C 0.351084880000 0.360166310000 1.101054170000 1.000000000000 C21 C 0.390458340000 0.401820650000 1.111654010000 1.000000000000 N1 N 0.431112360000 0.574190190000 1.069725110000 1.000000000000 H1 H 0.380384630000 1.140590350000 0.805801560000 1.000000000000 H2 H 0.452708940000 1.256287850000 0.811636860000 1.000000000000 H3 H 0.496174170000 0.519460420000 1.137458510000 1.000000000000 H4 H 0.311967730000 0.812611350000 0.889029000000 1.000000000000 H5 H 0.456724370000 1.044004190000 0.900758670000 1.000000000000 H6 H 0.422407100000 0.197982440000 1.216984140000 1.000000000000 H7 H 0.275189950000 -0.099281720000 1.234364660000 1.000000000000 H8 H 0.239127780000 -0.023126110000 1.177191430000 1.000000000000 H9 H 0.342058480000 -0.026548440000 1.252117470000 1.000000000000 H10 H 0.237938480000 0.195959300000 1.086661050000 1.000000000000 H11 H 0.498057700000 0.751708640000 1.043946970000 1.000000000000 H12 H 0.274981790000 0.497060520000 0.990631780000 1.000000000000 H13 H 0.419914160000 0.733376370000 0.999767740000 1.000000000000 #END data_mol4_opt_33-QR-33-1519-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2259 _cell_length_b 22.5408 _cell_length_c 5.2645 _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 0.925484740000 0.547633920000 0.086753340000 1.000000000000 C2 C 0.925619450000 0.587463790000 -0.122743240000 1.000000000000 C3 C 0.384299010000 0.767909550000 -0.709564170000 1.000000000000 C4 C 0.830360270000 0.535301620000 0.213255040000 1.000000000000 C5 C 0.830592130000 0.613966850000 -0.200444110000 1.000000000000 C6 C 0.294575000000 0.751515800000 -0.569327450000 1.000000000000 C7 C 0.227805830000 0.654488670000 -0.025125790000 1.000000000000 C8 C 0.338173170000 0.589499750000 0.244074980000 1.000000000000 C9 C 0.214198170000 0.693504190000 -0.219184670000 1.000000000000 C10 C 0.433887030000 0.564443460000 0.314670260000 1.000000000000 C11 C 0.485693080000 0.742885050000 -0.642957600000 1.000000000000 C12 C 0.630321720000 0.551098220000 0.259319140000 1.000000000000 C13 C 0.631640550000 0.629211600000 -0.151286290000 1.000000000000 C14 C 0.332450640000 0.630270320000 0.035123630000 1.000000000000 C15 C 0.305973790000 0.710944370000 -0.366800600000 1.000000000000 C16 C 0.729927480000 0.562106050000 0.137372640000 1.000000000000 C17 C 0.729733130000 0.602305670000 -0.073697700000 1.000000000000 C18 C 0.533035610000 0.577787970000 0.181953200000 1.000000000000 C19 C 0.531639600000 0.618602160000 -0.030627080000 1.000000000000 C20 C 0.427072020000 0.645709300000 -0.104910050000 1.000000000000 C21 C 0.412479850000 0.687627750000 -0.312542220000 1.000000000000 N1 N 0.499321120000 0.704915650000 -0.455488420000 1.000000000000 H1 H 1.001512160000 0.527035630000 0.145681620000 1.000000000000 H2 H 1.001759630000 0.596704130000 -0.220652160000 1.000000000000 H3 H 0.378326520000 0.798946320000 -0.866034080000 1.000000000000 H4 H 0.830041000000 0.504912490000 0.373123990000 1.000000000000 H5 H 0.830432430000 0.644383910000 -0.360128960000 1.000000000000 H6 H 0.214074430000 0.769301530000 -0.611148860000 1.000000000000 H7 H 0.158478740000 0.640816430000 0.089326150000 1.000000000000 H8 H 0.263086160000 0.579284530000 0.344678850000 1.000000000000 H9 H 0.134359570000 0.711735900000 -0.263759780000 1.000000000000 H10 H 0.437349240000 0.533708130000 0.473046910000 1.000000000000 H11 H 0.558869770000 0.754705070000 -0.749067760000 1.000000000000 H12 H 0.628267830000 0.520756200000 0.419442550000 1.000000000000 H13 H 0.633456140000 0.659302030000 -0.310173230000 1.000000000000 #END data_mol4_opt_14-QR-14-1614-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.5952 _cell_length_b 13.7926 _cell_length_c 24.6138 _cell_angle_alpha 90.0 _cell_angle_beta 65.5983 _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 0.612795460000 0.616318130000 0.573101420000 1.000000000000 C2 C 0.443390710000 0.689111130000 0.615234020000 1.000000000000 C3 C 0.334171290000 0.745278720000 0.961328930000 1.000000000000 C4 C 0.778495160000 0.545943870000 0.587585640000 1.000000000000 C5 C 0.444003880000 0.689691480000 0.670802420000 1.000000000000 C6 C 0.505901840000 0.670569850000 0.970582650000 1.000000000000 C7 C 0.986988140000 0.460631600000 0.888599360000 1.000000000000 C8 C 1.130590760000 0.397577070000 0.787979230000 1.000000000000 C9 C 0.840028970000 0.524825150000 0.933502850000 1.000000000000 C10 C 1.124113820000 0.399900100000 0.733598370000 1.000000000000 C11 C 0.320631550000 0.750529840000 0.905358580000 1.000000000000 C12 C 0.948979100000 0.474197490000 0.662314180000 1.000000000000 C13 C 0.616582550000 0.617404980000 0.744494010000 1.000000000000 C14 C 0.966137750000 0.468991090000 0.832543120000 1.000000000000 C15 C 0.660770770000 0.602525300000 0.924847290000 1.000000000000 C16 C 0.784148200000 0.544363960000 0.645053750000 1.000000000000 C17 C 0.613746960000 0.617652680000 0.687648970000 1.000000000000 C18 C 0.951317260000 0.473995380000 0.718756990000 1.000000000000 C19 C 0.780833030000 0.547718320000 0.762205890000 1.000000000000 C20 C 0.790719120000 0.544565780000 0.821113120000 1.000000000000 C21 C 0.633821250000 0.613471510000 0.869213620000 1.000000000000 N1 N 0.461867880000 0.688351880000 0.861722370000 1.000000000000 H1 H 0.609670130000 0.616964420000 0.529292820000 1.000000000000 H2 H 0.313475550000 0.744286210000 0.602967970000 1.000000000000 H3 H 0.212707740000 0.798693010000 0.995483300000 1.000000000000 H4 H 0.907874270000 0.490305730000 0.555519460000 1.000000000000 H5 H 0.315100390000 0.745137850000 0.703033720000 1.000000000000 H6 H 0.525630480000 0.662589000000 1.012797670000 1.000000000000 H7 H 1.124893860000 0.400999090000 0.894560490000 1.000000000000 H8 H 1.261358660000 0.341306410000 0.799176980000 1.000000000000 H9 H 0.857097640000 0.517989860000 0.975995310000 1.000000000000 H10 H 1.249457300000 0.345608420000 0.700203220000 1.000000000000 H11 H 0.187290960000 0.808619900000 0.896152700000 1.000000000000 H12 H 1.079499390000 0.417827680000 0.630895810000 1.000000000000 H13 H 0.487134760000 0.673216780000 0.775752010000 1.000000000000 #END data_mol4_opt_19-QR-19-2201-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.681 _cell_length_b 31.505 _cell_length_c 9.4637 _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 0.037651280000 0.568590230000 0.835966450000 1.000000000000 C2 C 0.100698660000 0.611786920000 0.805479630000 1.000000000000 C3 C 1.280408190000 0.765120920000 1.228875640000 1.000000000000 C4 C 0.174221950000 0.548079040000 0.944090130000 1.000000000000 C5 C 0.298815040000 0.633384960000 0.883909680000 1.000000000000 C6 C 1.400003360000 0.741244890000 1.334842500000 1.000000000000 C7 C 1.351780250000 0.632446470000 1.478858360000 1.000000000000 C8 C 1.066985380000 0.570408820000 1.413907470000 1.000000000000 C9 C 1.436999410000 0.673382850000 1.463061790000 1.000000000000 C10 C 0.870421060000 0.550285450000 1.333581300000 1.000000000000 C11 C 1.074513420000 0.745479800000 1.142641840000 1.000000000000 C12 C 0.527481380000 0.550278660000 1.139717680000 1.000000000000 C13 C 0.649774710000 0.634929790000 1.078752520000 1.000000000000 C14 C 1.141824800000 0.613925180000 1.388637490000 1.000000000000 C15 C 1.315477960000 0.698631740000 1.354215370000 1.000000000000 C16 C 0.381650170000 0.569613690000 1.027909470000 1.000000000000 C17 C 0.445888280000 0.613162440000 0.997468970000 1.000000000000 C18 C 0.729542940000 0.571932320000 1.220362550000 1.000000000000 C19 C 0.797109410000 0.615912250000 1.190620040000 1.000000000000 C20 C 1.012012000000 0.637386210000 1.278456270000 1.000000000000 C21 C 1.103881890000 0.681234590000 1.261379430000 1.000000000000 N1 N 0.990489020000 0.705844860000 1.157712660000 1.000000000000 H1 H -0.119912350000 0.551975360000 0.772760820000 1.000000000000 H2 H -0.009605970000 0.627516090000 0.719412520000 1.000000000000 H3 H 1.340656560000 0.797888520000 1.211183210000 1.000000000000 H4 H 0.126428900000 0.515122060000 0.967585030000 1.000000000000 H5 H 0.347446980000 0.666333120000 0.860888840000 1.000000000000 H6 H 1.560209020000 0.754563710000 1.404883470000 1.000000000000 H7 H 1.442917200000 0.612783560000 1.561432190000 1.000000000000 H8 H 1.173308500000 0.553970610000 1.499774440000 1.000000000000 H9 H 1.596834900000 0.687231810000 1.532074210000 1.000000000000 H10 H 0.815523400000 0.517369410000 1.353489280000 1.000000000000 H11 H 0.974557260000 0.763254210000 1.057389440000 1.000000000000 H12 H 0.482360100000 0.517338310000 1.165030510000 1.000000000000 H13 H 0.694790520000 0.667616490000 1.053899410000 1.000000000000 #END data_mol4_opt_33-QR-33-2425-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.5576 _cell_length_b 24.0412 _cell_length_c 3.7283 _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 0.938316280000 0.785434320000 0.715739820000 1.000000000000 C2 C 0.994300400000 0.740792900000 0.625982620000 1.000000000000 C3 C 0.873273650000 0.402059460000 0.667675010000 1.000000000000 C4 C 0.855733280000 0.775079460000 0.823243920000 1.000000000000 C5 C 0.966269890000 0.686907450000 0.645976980000 1.000000000000 C6 C 0.789734670000 0.397142750000 0.782042190000 1.000000000000 C7 C 0.610081340000 0.487899550000 1.061427100000 1.000000000000 C8 C 0.594859480000 0.588746580000 1.115682830000 1.000000000000 C9 C 0.654925960000 0.440945070000 0.983795660000 1.000000000000 C10 C 0.625153010000 0.641296510000 1.091339860000 1.000000000000 C11 C 0.907544860000 0.456001430000 0.638574550000 1.000000000000 C12 C 0.740767210000 0.706430360000 0.955698300000 1.000000000000 C13 C 0.851049380000 0.619260600000 0.778272190000 1.000000000000 C14 C 0.647717440000 0.541762530000 1.027793350000 1.000000000000 C15 C 0.741479180000 0.445144450000 0.865652460000 1.000000000000 C16 C 0.824441720000 0.719469480000 0.847146990000 1.000000000000 C17 C 0.880679360000 0.674348340000 0.756747710000 1.000000000000 C18 C 0.711485830000 0.651743570000 0.977246950000 1.000000000000 C19 C 0.767523880000 0.605739810000 0.885957180000 1.000000000000 C20 C 0.733691020000 0.548799760000 0.912366340000 1.000000000000 C21 C 0.781668870000 0.498464060000 0.828452530000 1.000000000000 N1 N 0.864453370000 0.501659450000 0.714422460000 1.000000000000 H1 H 0.961605510000 0.827860180000 0.698408470000 1.000000000000 H2 H 1.059509340000 0.749792300000 0.541336580000 1.000000000000 H3 H 0.912013050000 0.366066070000 0.601278160000 1.000000000000 H4 H 0.812898470000 0.809071320000 0.891968750000 1.000000000000 H5 H 1.008810070000 0.652764910000 0.577579680000 1.000000000000 H6 H 0.759575220000 0.356665110000 0.809770680000 1.000000000000 H7 H 0.543918550000 0.485324630000 1.151615370000 1.000000000000 H8 H 0.529445600000 0.580900200000 1.202594980000 1.000000000000 H9 H 0.625841500000 0.400137920000 1.009954450000 1.000000000000 H10 H 0.584644300000 0.676535620000 1.158144190000 1.000000000000 H11 H 0.973473330000 0.461763710000 0.548727260000 1.000000000000 H12 H 0.696964910000 0.739854180000 1.026111400000 1.000000000000 H13 H 0.894395740000 0.586029710000 0.708756720000 1.000000000000 #END data_mol4_opt_15-QR-15-740-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 47.6924 _cell_length_b 3.9225 _cell_length_c 22.8168 _cell_angle_alpha 90.0 _cell_angle_beta 138.783 _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 0.342792270000 0.770709710000 0.569858160000 1.000000000000 C2 C 0.386922130000 0.750758270000 0.652619340000 1.000000000000 C3 C 0.494437950000 -0.093782930000 1.123719420000 1.000000000000 C4 C 0.313157060000 0.646021080000 0.561640770000 1.000000000000 C5 C 0.400304020000 0.606538510000 0.725091560000 1.000000000000 C6 C 0.461729520000 -0.205884060000 1.107217860000 1.000000000000 C7 C 0.344223980000 -0.241790110000 0.920335900000 1.000000000000 C8 C 0.290912900000 -0.056322790000 0.765313200000 1.000000000000 C9 C 0.384861290000 -0.281937020000 1.003294680000 1.000000000000 C10 C 0.279129640000 0.087397970000 0.695459070000 1.000000000000 C11 C 0.483661550000 0.057844600000 1.052930260000 1.000000000000 C12 C 0.297118520000 0.363133330000 0.631251310000 1.000000000000 C13 C 0.383724270000 0.324750270000 0.793106410000 1.000000000000 C14 C 0.334887790000 -0.086087310000 0.850630370000 1.000000000000 C15 C 0.419141920000 -0.167128820000 1.021748050000 1.000000000000 C16 C 0.325977380000 0.494285350000 0.635757130000 1.000000000000 C17 C 0.370441710000 0.473575870000 0.719303400000 1.000000000000 C18 C 0.310346290000 0.215821620000 0.704566210000 1.000000000000 C19 C 0.355170960000 0.192437920000 0.789347560000 1.000000000000 C20 C 0.367567820000 0.034473670000 0.864707950000 1.000000000000 C21 C 0.411122430000 -0.009287480000 0.953588140000 1.000000000000 N1 N 0.444321360000 0.098301350000 0.972441740000 1.000000000000 H1 H 0.332763330000 0.885827150000 0.513149700000 1.000000000000 H2 H 0.409940670000 0.850858580000 0.657877350000 1.000000000000 H3 H 0.527448140000 -0.119831360000 1.188532590000 1.000000000000 H4 H 0.279464820000 0.661029620000 0.498566920000 1.000000000000 H5 H 0.433944160000 0.590841200000 0.788305460000 1.000000000000 H6 H 0.467965360000 -0.325299250000 1.159060880000 1.000000000000 H7 H 0.317736190000 -0.328509030000 0.905270750000 1.000000000000 H8 H 0.267211270000 -0.153164220000 0.758322650000 1.000000000000 H9 H 0.391699660000 -0.400681760000 1.055937830000 1.000000000000 H10 H 0.245797400000 0.108434800000 0.631213060000 1.000000000000 H11 H 0.508606790000 0.149970520000 1.063134890000 1.000000000000 H12 H 0.263265250000 0.376199410000 0.568766150000 1.000000000000 H13 H 0.417289140000 0.311664810000 0.855179270000 1.000000000000 #END data_mol4_opt_14-QR-14-3815-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.3241 _cell_length_b 29.5542 _cell_length_c 12.9601 _cell_angle_alpha 90.0 _cell_angle_beta 59.41510000000001 _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 0.943933090000 0.580814870000 0.636650850000 1.000000000000 C2 C 1.119566770000 0.623413590000 0.599130790000 1.000000000000 C3 C 1.736982650000 0.753509790000 -0.050309290000 1.000000000000 C4 C 0.860748110000 0.556731560000 0.563790040000 1.000000000000 C5 C 1.207567140000 0.640858440000 0.489663940000 1.000000000000 C6 C 1.642815710000 0.726004490000 -0.115294530000 1.000000000000 C7 C 1.206663540000 0.615294470000 -0.084626240000 1.000000000000 C8 C 0.954797020000 0.558526600000 0.074673280000 1.000000000000 C9 C 1.371657630000 0.655283490000 -0.133171130000 1.000000000000 C10 C 0.872168120000 0.542637920000 0.183557640000 1.000000000000 C11 C 1.656393660000 0.738316100000 0.063565950000 1.000000000000 C12 C 0.870503510000 0.550742400000 0.371031460000 1.000000000000 C13 C 1.214067290000 0.634338130000 0.298558270000 1.000000000000 C14 C 1.130628100000 0.601335930000 0.031373230000 1.000000000000 C15 C 1.471762430000 0.684182710000 -0.067453160000 1.000000000000 C16 C 0.948569380000 0.573886710000 0.449217130000 1.000000000000 C17 C 1.125531940000 0.616831560000 0.411084270000 1.000000000000 C18 C 0.958832400000 0.568138870000 0.259354000000 1.000000000000 C19 C 1.136930430000 0.611534100000 0.219746800000 1.000000000000 C20 C 1.224177930000 0.628501780000 0.101308530000 1.000000000000 C21 C 1.400322080000 0.671404670000 0.049339780000 1.000000000000 N1 N 1.497399790000 0.699526670000 0.110941500000 1.000000000000 H1 H 0.876265200000 0.567509370000 0.723648670000 1.000000000000 H2 H 1.183330800000 0.642013930000 0.658052180000 1.000000000000 H3 H 1.868358050000 0.785800120000 -0.084421680000 1.000000000000 H4 H 0.726822110000 0.524213260000 0.592203880000 1.000000000000 H5 H 1.341444920000 0.673350230000 0.460801930000 1.000000000000 H6 H 1.697474000000 0.735832980000 -0.203715850000 1.000000000000 H7 H 1.128431840000 0.592907870000 -0.133738790000 1.000000000000 H8 H 0.889298570000 0.539132610000 0.017285970000 1.000000000000 H9 H 1.428456660000 0.665663150000 -0.221422050000 1.000000000000 H10 H 0.738967270000 0.510245770000 0.215499260000 1.000000000000 H11 H 1.726214700000 0.759083010000 0.118052150000 1.000000000000 H12 H 0.737058800000 0.518121270000 0.397744650000 1.000000000000 H13 H 1.346639820000 0.666680590000 0.271826620000 1.000000000000 #END data_mol4_opt_14-QR-14-506-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.6381 _cell_length_b 13.7707 _cell_length_c 29.7532 _cell_angle_alpha 90.0 _cell_angle_beta 48.4051 _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 0.039147130000 0.383976480000 0.926353950000 1.000000000000 C2 C 0.290361380000 0.310594080000 0.883823320000 1.000000000000 C3 C 1.095181750000 0.256222820000 0.536890610000 1.000000000000 C4 C -0.097142990000 0.454786240000 0.912357470000 1.000000000000 C5 C 0.398992570000 0.309885890000 0.828350560000 1.000000000000 C6 C 0.936536810000 0.330279050000 0.528561380000 1.000000000000 C7 C 0.283528440000 0.539293750000 0.612701510000 1.000000000000 C8 C -0.058335950000 0.602756890000 0.713642300000 1.000000000000 C9 C 0.521190230000 0.475178390000 0.567233210000 1.000000000000 C10 C -0.157406560000 0.600798960000 0.767814660000 1.000000000000 C11 C 0.999804570000 0.251282850000 0.592644480000 1.000000000000 C12 C -0.120644680000 0.526677970000 0.838294510000 1.000000000000 C13 C 0.372695460000 0.382569990000 0.755235100000 1.000000000000 C14 C 0.195234110000 0.531221650000 0.668521930000 1.000000000000 C15 C 0.687686150000 0.397959190000 0.575001380000 1.000000000000 C16 C 0.010060400000 0.456220390000 0.855012960000 1.000000000000 C17 C 0.263406180000 0.382380910000 0.812001400000 1.000000000000 C18 C -0.012228880000 0.526714790000 0.781969120000 1.000000000000 C19 C 0.244268350000 0.452694630000 0.738006940000 1.000000000000 C20 C 0.350844820000 0.455848560000 0.679184430000 1.000000000000 C21 C 0.606221990000 0.387270100000 0.630387510000 1.000000000000 N1 N 0.768732940000 0.313070700000 0.636943950000 1.000000000000 H1 H -0.043945960000 0.383409100000 0.970085290000 1.000000000000 H2 H 0.395475180000 0.255088060000 0.895702210000 1.000000000000 H3 H 1.287245000000 0.203146720000 0.502162100000 1.000000000000 H4 H -0.288947830000 0.510843910000 0.944739460000 1.000000000000 H5 H 0.590679140000 0.254026490000 0.795802940000 1.000000000000 H6 H 0.999134100000 0.338074740000 0.486527560000 1.000000000000 H7 H 0.154623590000 0.598659830000 0.607382750000 1.000000000000 H8 H -0.168978190000 0.658888810000 0.703014360000 1.000000000000 H9 H 0.587007070000 0.481825750000 0.524912940000 1.000000000000 H10 H -0.349082070000 0.655268070000 0.801601780000 1.000000000000 H11 H 1.119418520000 0.193779010000 0.601100420000 1.000000000000 H12 H -0.313230600000 0.583299820000 0.870097900000 1.000000000000 H13 H 0.563544240000 0.326444170000 0.723619900000 1.000000000000 #END data_mol4_opt_14-QR-14-2411-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2691 _cell_length_b 21.4086 _cell_length_c 15.3967 _cell_angle_alpha 90.0 _cell_angle_beta 89.9734 _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 0.443427310000 0.403858460000 0.665619530000 1.000000000000 C2 C 0.348626030000 0.399300620000 0.753950740000 1.000000000000 C3 C -0.811634010000 0.649113800000 1.019909470000 1.000000000000 C4 C 0.345363610000 0.452808900000 0.615330070000 1.000000000000 C5 C 0.158065370000 0.443822260000 0.789765750000 1.000000000000 C6 C -0.891069030000 0.696006050000 0.963220040000 1.000000000000 C7 C -0.745347230000 0.740739750000 0.734921700000 1.000000000000 C8 C -0.442080690000 0.692927590000 0.617772540000 1.000000000000 C9 C -0.857553720000 0.743044120000 0.817421890000 1.000000000000 C10 C -0.254442150000 0.647857290000 0.585031630000 1.000000000000 C11 C -0.616401760000 0.601206160000 0.988653530000 1.000000000000 C12 C 0.039860970000 0.551067560000 0.602263480000 1.000000000000 C13 C -0.145036360000 0.541559590000 0.775454650000 1.000000000000 C14 C -0.547676370000 0.691116450000 0.706240800000 1.000000000000 C15 C -0.777637940000 0.695032600000 0.877099140000 1.000000000000 C16 C 0.146882540000 0.500003730000 0.650540990000 1.000000000000 C17 C 0.050693510000 0.495561680000 0.739562930000 1.000000000000 C18 C -0.154110550000 0.596704130000 0.637994090000 1.000000000000 C19 C -0.253765870000 0.592751500000 0.727790860000 1.000000000000 C20 C -0.458721320000 0.641956660000 0.762513980000 1.000000000000 C21 C -0.579605260000 0.644379010000 0.850880110000 1.000000000000 N1 N -0.506216560000 0.598821770000 0.908817480000 1.000000000000 H1 H 0.594464240000 0.368172590000 0.638324770000 1.000000000000 H2 H 0.428610510000 0.360189130000 0.792795920000 1.000000000000 H3 H -0.894826390000 0.648473960000 1.086377500000 1.000000000000 H4 H 0.417450620000 0.456399660000 0.547918790000 1.000000000000 H5 H 0.085261430000 0.440466930000 0.857116950000 1.000000000000 H6 H -1.041152780000 0.734271420000 0.983383730000 1.000000000000 H7 H -0.804662640000 0.777049150000 0.688635000000 1.000000000000 H8 H -0.517604670000 0.731700530000 0.577572450000 1.000000000000 H9 H -1.007822250000 0.780927340000 0.838727590000 1.000000000000 H10 H -0.176105230000 0.649634920000 0.518037230000 1.000000000000 H11 H -0.547966170000 0.563131760000 1.031415610000 1.000000000000 H12 H 0.109769130000 0.555548080000 0.534734710000 1.000000000000 H13 H -0.214564050000 0.537237340000 0.842444230000 1.000000000000 #END data_mol4_opt_4-QR-4-2583-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.9732 _cell_length_b 3.9333 _cell_length_c 29.6051 _cell_angle_alpha 90.0 _cell_angle_beta 22.2097 _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 0.300701140000 0.649599640000 0.516482150000 1.000000000000 C2 C 0.347988210000 0.515737550000 0.449293670000 1.000000000000 C3 C 1.583174090000 0.492491360000 -0.295245840000 1.000000000000 C4 C 0.465065560000 0.793985030000 0.459790100000 1.000000000000 C5 C 0.558525940000 0.529627230000 0.327068650000 1.000000000000 C6 C 1.732260930000 0.645977350000 -0.341251850000 1.000000000000 C7 C 1.741563770000 1.046936110000 -0.233021930000 1.000000000000 C8 C 1.456152590000 1.145929670000 -0.033393140000 1.000000000000 C9 C 1.813894090000 0.929969320000 -0.309719430000 1.000000000000 C10 C 1.246109560000 1.126138170000 0.087079660000 1.000000000000 C11 C 1.362466390000 0.466487980000 -0.170216800000 1.000000000000 C12 C 0.860483280000 0.957695930000 0.269984060000 1.000000000000 C13 C 0.951295870000 0.693728250000 0.139206810000 1.000000000000 C14 C 1.515697600000 1.014710780000 -0.106707130000 1.000000000000 C15 C 1.662158910000 0.770923650000 -0.263886270000 1.000000000000 C16 C 0.686133070000 0.812747310000 0.332636070000 1.000000000000 C17 C 0.734490970000 0.677950100000 0.264576670000 1.000000000000 C18 C 1.075486910000 0.973451430000 0.145581860000 1.000000000000 C19 C 1.126900760000 0.837591730000 0.075636920000 1.000000000000 C20 C 1.356146460000 0.859651370000 -0.055326890000 1.000000000000 C21 C 1.433862250000 0.733669820000 -0.137584240000 1.000000000000 N1 N 1.291277660000 0.580263680000 -0.095421330000 1.000000000000 H1 H 0.132978260000 0.636470250000 0.613238530000 1.000000000000 H2 H 0.215675560000 0.402275550000 0.495741500000 1.000000000000 H3 H 1.631644460000 0.393856880000 -0.352156510000 1.000000000000 H4 H 0.429387230000 0.896388180000 0.510861000000 1.000000000000 H5 H 0.595140630000 0.427642360000 0.275563070000 1.000000000000 H6 H 1.905011030000 0.673576580000 -0.436983160000 1.000000000000 H7 H 1.855610540000 1.168647030000 -0.266757170000 1.000000000000 H8 H 1.585207310000 1.262081360000 -0.077580700000 1.000000000000 H9 H 1.985931550000 0.955348280000 -0.405661930000 1.000000000000 H10 H 1.202843930000 1.225884180000 0.141696680000 1.000000000000 H11 H 1.239031610000 0.346477410000 -0.130060200000 1.000000000000 H12 H 0.828087090000 1.062017270000 0.319474270000 1.000000000000 H13 H 0.983825000000 0.590586340000 0.089913720000 1.000000000000 #END data_mol4_opt_9-QR-9-2349-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.9337 _cell_length_b 26.5374 _cell_length_c 11.9456 _cell_angle_alpha 90.0 _cell_angle_beta 10.902 _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 0.095432050000 0.896895840000 0.943057390000 1.000000000000 C2 C 0.251083510000 0.855992850000 0.686199140000 1.000000000000 C3 C 0.163680510000 0.765353250000 1.527565470000 1.000000000000 C4 C -0.089795430000 0.926080550000 1.370700100000 1.000000000000 C5 C 0.217528770000 0.845303720000 0.863600270000 1.000000000000 C6 C -0.025292060000 0.797576910000 1.953725690000 1.000000000000 C7 C -0.490549440000 0.908334260000 2.805130640000 1.000000000000 C8 C -0.584154070000 0.955816540000 2.817567100000 1.000000000000 C9 C -0.360242360000 0.870759140000 2.608113420000 1.000000000000 C10 C -0.544956400000 0.964945420000 2.630144180000 1.000000000000 C11 C 0.211334990000 0.773456120000 1.318875960000 1.000000000000 C12 C -0.315853210000 0.944597440000 2.000336440000 1.000000000000 C13 C -0.010058180000 0.864239810000 1.494519450000 1.000000000000 C14 C -0.435051450000 0.915044400000 2.579328910000 1.000000000000 C15 C -0.163653790000 0.837079580000 2.166662430000 1.000000000000 C16 C -0.129858180000 0.916016590000 1.565759010000 1.000000000000 C17 C 0.026597410000 0.874798550000 1.308024810000 1.000000000000 C18 C -0.351779530000 0.934102300000 2.184523980000 1.000000000000 C19 C -0.195646500000 0.892506050000 1.929030390000 1.000000000000 C20 C -0.241023020000 0.882873510000 2.138252750000 1.000000000000 C21 C -0.101908160000 0.842538820000 1.928159390000 1.000000000000 N1 N 0.086270600000 0.809904010000 1.507032560000 1.000000000000 H1 H 0.124696920000 0.904823670000 0.797127580000 1.000000000000 H2 H 0.396851040000 0.833281390000 0.348019810000 1.000000000000 H3 H 0.273231250000 0.734667960000 1.355073860000 1.000000000000 H4 H -0.208748090000 0.957320860000 1.567255730000 1.000000000000 H5 H 0.335878660000 0.814118900000 0.668657460000 1.000000000000 H6 H -0.071372030000 0.793286010000 2.133029270000 1.000000000000 H7 H -0.641336930000 0.934301910000 3.142426770000 1.000000000000 H8 H -0.730373370000 0.979264400000 3.154832270000 1.000000000000 H9 H -0.403648840000 0.865896440000 2.782161400000 1.000000000000 H10 H -0.658906110000 0.995844060000 2.813441320000 1.000000000000 H11 H 0.359287250000 0.748771700000 0.981503430000 1.000000000000 H12 H -0.436468470000 0.976061900000 2.201752830000 1.000000000000 H13 H 0.109484520000 0.833063810000 1.295135700000 1.000000000000 #END data_mol4_opt_14-QR-14-5872-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.1997 _cell_length_b 27.5508 _cell_length_c 15.7092 _cell_angle_alpha 90.0 _cell_angle_beta 14.4907 _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 0.697212660000 0.354287670000 0.832701000000 1.000000000000 C2 C 0.944840340000 0.396200120000 0.640278990000 1.000000000000 C3 C 2.135079700000 0.485671770000 0.114652110000 1.000000000000 C4 C 0.632323140000 0.324057630000 0.953269700000 1.000000000000 C5 C 1.121404290000 0.406822060000 0.573246670000 1.000000000000 C6 C 2.043807120000 0.452928140000 0.251929050000 1.000000000000 C7 C 1.447776750000 0.340511650000 0.764547090000 1.000000000000 C8 C 1.029923310000 0.292368440000 1.007707360000 1.000000000000 C9 C 1.692296040000 0.378649480000 0.584566810000 1.000000000000 C10 C 0.862375710000 0.283213900000 1.067184330000 1.000000000000 C11 C 1.967010360000 0.477607680000 0.170350910000 1.000000000000 C12 C 0.755264440000 0.304478330000 1.005378040000 1.000000000000 C13 C 1.240880220000 0.386690210000 0.627200730000 1.000000000000 C14 C 1.284315500000 0.333887370000 0.814269560000 1.000000000000 C15 C 1.789759270000 0.412969320000 0.440995190000 1.000000000000 C16 C 0.811419290000 0.334034790000 0.888263180000 1.000000000000 C17 C 1.061404310000 0.376246740000 0.694245390000 1.000000000000 C18 C 0.933252410000 0.314914680000 0.938913240000 1.000000000000 C19 C 1.187312990000 0.357376930000 0.742570490000 1.000000000000 C20 C 1.368860920000 0.366825720000 0.678684940000 1.000000000000 C21 C 1.631669170000 0.407639350000 0.485175190000 1.000000000000 N1 N 1.728872240000 0.440777050000 0.345412800000 1.000000000000 H1 H 0.559711390000 0.346436380000 0.883412930000 1.000000000000 H2 H 0.992861280000 0.419727990000 0.546814340000 1.000000000000 H3 H 2.329110680000 0.516692660000 -0.031777070000 1.000000000000 H4 H 0.443404190000 0.292061370000 1.100236560000 1.000000000000 H5 H 1.310558550000 0.438756930000 0.426449370000 1.000000000000 H6 H 2.164310460000 0.457119440000 0.217746870000 1.000000000000 H7 H 1.371093540000 0.314001410000 0.875361240000 1.000000000000 H8 H 0.975514540000 0.268336560000 1.105441770000 1.000000000000 H9 H 1.815492460000 0.383426110000 0.547803730000 1.000000000000 H10 H 0.670739040000 0.251702370000 1.213514530000 1.000000000000 H11 H 2.031823500000 0.502660900000 0.065862270000 1.000000000000 H12 H 0.566783420000 0.272334420000 1.153314820000 1.000000000000 H13 H 1.427799380000 0.418571790000 0.480664560000 1.000000000000 #END data_mol4_opt_4-QR-4-1714-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.6728 _cell_length_b 4.9019 _cell_length_c 18.1091 _cell_angle_alpha 90.0 _cell_angle_beta 55.8067 _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 0.612388200000 0.700777760000 0.648853360000 1.000000000000 C2 C 0.734638980000 0.532097790000 0.578025280000 1.000000000000 C3 C 1.327406510000 -0.640273190000 0.609397930000 1.000000000000 C4 C 0.582563540000 0.681446080000 0.732044730000 1.000000000000 C5 C 0.823990070000 0.348270970000 0.592190610000 1.000000000000 C6 C 1.287219440000 -0.638208080000 0.695164810000 1.000000000000 C7 C 1.000748130000 -0.277027840000 0.907921140000 1.000000000000 C8 C 0.792524510000 0.081456480000 0.951973570000 1.000000000000 C9 C 1.120261530000 -0.452665970000 0.848025970000 1.000000000000 C10 C 0.706968220000 0.259641240000 0.935062460000 1.000000000000 C11 C 1.241554970000 -0.457944160000 0.588731400000 1.000000000000 C12 C 0.648287030000 0.463974870000 0.832715610000 1.000000000000 C13 C 0.887370060000 0.133929800000 0.693393670000 1.000000000000 C14 C 0.917103860000 -0.095668010000 0.883725160000 1.000000000000 C15 C 1.163828050000 -0.457605190000 0.758924640000 1.000000000000 C16 C 0.673358920000 0.492277060000 0.749129080000 1.000000000000 C17 C 0.796674900000 0.321777920000 0.677900450000 1.000000000000 C18 C 0.738493760000 0.277661370000 0.847963130000 1.000000000000 C19 C 0.863211720000 0.103625780000 0.776682300000 1.000000000000 C20 C 0.954967850000 -0.089952980000 0.796036680000 1.000000000000 C21 C 1.082821690000 -0.278664500000 0.731915660000 1.000000000000 N1 N 1.125920410000 -0.286691880000 0.646452600000 1.000000000000 H1 H 0.542793970000 0.845284780000 0.636429730000 1.000000000000 H2 H 0.756556510000 0.550243370000 0.512565430000 1.000000000000 H3 H 1.421417170000 -0.776372170000 0.558920230000 1.000000000000 H4 H 0.489377180000 0.809984750000 0.786192710000 1.000000000000 H5 H 0.917289880000 0.219252860000 0.538307370000 1.000000000000 H6 H 1.348918590000 -0.774146050000 0.715302600000 1.000000000000 H7 H 0.966107350000 -0.271196210000 0.976203970000 1.000000000000 H8 H 0.768612500000 0.068286360000 1.017994570000 1.000000000000 H9 H 1.183261220000 -0.589996180000 0.866950850000 1.000000000000 H10 H 0.612935450000 0.392518420000 0.987146670000 1.000000000000 H11 H 1.269501720000 -0.453062230000 0.521567210000 1.000000000000 H12 H 0.555778680000 0.591026950000 0.887722460000 1.000000000000 H13 H 0.979275960000 0.007771710000 0.638919460000 1.000000000000 #END data_mol4_opt_14-QR-14-131-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.0225 _cell_length_b 11.5273 _cell_length_c 21.0657 _cell_angle_alpha 90.0 _cell_angle_beta 133.5655 _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 0.720885120000 0.582783640000 0.860382650000 1.000000000000 C2 C 0.832418760000 0.478899440000 0.870195450000 1.000000000000 C3 C 0.572623170000 0.105432770000 0.469469980000 1.000000000000 C4 C 0.552091680000 0.631130090000 0.779310990000 1.000000000000 C5 C 0.772326270000 0.425979820000 0.798661940000 1.000000000000 C6 C 0.400051160000 0.161597160000 0.392000390000 1.000000000000 C7 C 0.034421020000 0.421824020000 0.313924950000 1.000000000000 C8 C 0.008576840000 0.572084900000 0.388707770000 1.000000000000 C9 C 0.124301080000 0.323413980000 0.312174210000 1.000000000000 C10 C 0.073694770000 0.621540920000 0.461120540000 1.000000000000 C11 C 0.645848950000 0.153776450000 0.546557580000 1.000000000000 C12 C 0.313783000000 0.623730800000 0.619011040000 1.000000000000 C13 C 0.534020700000 0.420238350000 0.639084920000 1.000000000000 C14 C 0.114490310000 0.467507180000 0.393877200000 1.000000000000 C15 C 0.302688580000 0.263925220000 0.391603610000 1.000000000000 C16 C 0.485207680000 0.578299020000 0.703418580000 1.000000000000 C17 C 0.597312250000 0.473577300000 0.713045330000 1.000000000000 C18 C 0.251021040000 0.570642250000 0.545674940000 1.000000000000 C19 C 0.363158360000 0.464946660000 0.554428750000 1.000000000000 C20 C 0.291288430000 0.412259770000 0.475196960000 1.000000000000 C21 C 0.387906290000 0.306920640000 0.473304710000 1.000000000000 N1 N 0.558908880000 0.248970540000 0.548621520000 1.000000000000 H1 H 0.770655260000 0.623519390000 0.917763220000 1.000000000000 H2 H 0.965762680000 0.441860000000 0.934932570000 1.000000000000 H3 H 0.650987180000 0.026794260000 0.472018970000 1.000000000000 H4 H 0.466687470000 0.710377540000 0.771650730000 1.000000000000 H5 H 0.857132500000 0.346750270000 0.805935130000 1.000000000000 H6 H 0.336095260000 0.128695610000 0.330286090000 1.000000000000 H7 H -0.101720550000 0.468206560000 0.253790290000 1.000000000000 H8 H -0.126026650000 0.610700360000 0.324665140000 1.000000000000 H9 H 0.062526840000 0.289245920000 0.251111030000 1.000000000000 H10 H -0.007348280000 0.700659890000 0.456512680000 1.000000000000 H11 H 0.782261930000 0.112063440000 0.609357850000 1.000000000000 H12 H 0.226053430000 0.702870450000 0.609962740000 1.000000000000 H13 H 0.620707460000 0.341686920000 0.647885660000 1.000000000000 #END data_mol4_opt_33-QR-33-882-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.1146 _cell_length_b 28.4896 _cell_length_c 4.9553 _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 0.456510620000 0.084052810000 0.678556200000 1.000000000000 C2 C 0.424637840000 0.047074670000 0.497085650000 1.000000000000 C3 C -0.186031800000 0.047378300000 -0.639747980000 1.000000000000 C4 C 0.384091980000 0.124635440000 0.679475670000 1.000000000000 C5 C 0.321122820000 0.051619570000 0.321047010000 1.000000000000 C6 C -0.251537810000 0.089404370000 -0.617292300000 1.000000000000 C7 C -0.233682540000 0.198347260000 -0.214100730000 1.000000000000 C8 C -0.086205300000 0.224646750000 0.146252000000 1.000000000000 C9 C -0.276235830000 0.166699790000 -0.399784360000 1.000000000000 C10 C 0.016976930000 0.218703330000 0.316121670000 1.000000000000 C11 C -0.077993930000 0.039642370000 -0.466725480000 1.000000000000 C12 C 0.198147770000 0.171187500000 0.491182160000 1.000000000000 C13 C 0.136785350000 0.098495930000 0.135925870000 1.000000000000 C14 C -0.123481730000 0.188865850000 -0.042863440000 1.000000000000 C15 C -0.209930790000 0.122985820000 -0.425832630000 1.000000000000 C16 C 0.275631760000 0.130540690000 0.498918540000 1.000000000000 C17 C 0.243216230000 0.093345940000 0.315575730000 1.000000000000 C18 C 0.092491270000 0.176227390000 0.312975520000 1.000000000000 C19 C 0.058776290000 0.138983830000 0.126159410000 1.000000000000 C20 C -0.053378550000 0.145958130000 -0.058166630000 1.000000000000 C21 C -0.098854230000 0.112090810000 -0.257624950000 1.000000000000 N1 N -0.036530640000 0.070138740000 -0.285828520000 1.000000000000 H1 H 0.538829210000 0.079846410000 0.816635010000 1.000000000000 H2 H 0.483117750000 0.015181080000 0.499225570000 1.000000000000 H3 H -0.215422840000 0.020886290000 -0.784609080000 1.000000000000 H4 H 0.408194980000 0.152896980000 0.817803860000 1.000000000000 H5 H 0.296587980000 0.023482210000 0.182313670000 1.000000000000 H6 H -0.335612800000 0.097495460000 -0.745167540000 1.000000000000 H7 H -0.283288490000 0.231883270000 -0.192144990000 1.000000000000 H8 H -0.143425050000 0.256838030000 0.149118900000 1.000000000000 H9 H -0.360091110000 0.174177770000 -0.529307040000 1.000000000000 H10 H 0.044416580000 0.245987520000 0.458201860000 1.000000000000 H11 H -0.023295760000 0.006822900000 -0.477970170000 1.000000000000 H12 H 0.220557110000 0.199835840000 0.628269990000 1.000000000000 H13 H 0.114312010000 0.070114850000 -0.000160350000 1.000000000000 #END data_mol4_opt_15-QR-15-3206-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.6448 _cell_length_b 10.3271 _cell_length_c 18.1769 _cell_angle_alpha 90.0 _cell_angle_beta 77.1284 _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 0.271625590000 0.953478850000 0.752223040000 1.000000000000 C2 C 0.184031310000 0.937936720000 0.794340060000 1.000000000000 C3 C 0.010716550000 0.406650510000 1.142630060000 1.000000000000 C4 C 0.337388250000 0.877014230000 0.766775390000 1.000000000000 C5 C 0.164413000000 0.846297690000 0.849968500000 1.000000000000 C6 C 0.081979660000 0.335510750000 1.151235730000 1.000000000000 C7 C 0.319610280000 0.314591850000 1.067737310000 1.000000000000 C8 C 0.417311230000 0.434278610000 0.966905980000 1.000000000000 C9 C 0.240062810000 0.288107650000 1.113024520000 1.000000000000 C10 C 0.433753620000 0.526139820000 0.912628130000 1.000000000000 C11 C 0.024738950000 0.503324590000 1.086734740000 1.000000000000 C12 C 0.383798530000 0.699691340000 0.841534370000 1.000000000000 C13 C 0.211862600000 0.670314270000 0.923845560000 1.000000000000 C14 C 0.330536390000 0.413725300000 1.011751630000 1.000000000000 C15 C 0.165502310000 0.360471670000 1.104920280000 1.000000000000 C16 C 0.319274130000 0.780614300000 0.824289470000 1.000000000000 C17 C 0.231047860000 0.764679400000 0.866896400000 1.000000000000 C18 C 0.364643690000 0.606016190000 0.898013010000 1.000000000000 C19 C 0.275836800000 0.589015730000 0.941637590000 1.000000000000 C20 C 0.258890400000 0.489072500000 1.000682010000 1.000000000000 C21 C 0.173677110000 0.460832250000 1.049348020000 1.000000000000 N1 N 0.101657080000 0.529182840000 1.042527720000 1.000000000000 H1 H 0.285974460000 1.026546060000 0.708357090000 1.000000000000 H2 H 0.132788420000 0.999395520000 0.782024960000 1.000000000000 H3 H -0.054221630000 0.389956440000 1.177268400000 1.000000000000 H4 H 0.404274930000 0.888663340000 0.734701870000 1.000000000000 H5 H 0.097665710000 0.834232610000 0.882210980000 1.000000000000 H6 H 0.075456750000 0.259600410000 1.193411580000 1.000000000000 H7 H 0.377124780000 0.260194110000 1.073338560000 1.000000000000 H8 H 0.469746110000 0.373726360000 0.977849320000 1.000000000000 H9 H 0.232296730000 0.212592200000 1.155480690000 1.000000000000 H10 H 0.499606910000 0.540971680000 0.879073910000 1.000000000000 H11 H -0.029940510000 0.561978110000 1.078077530000 1.000000000000 H12 H 0.451100540000 0.709704930000 0.810001850000 1.000000000000 H13 H 0.145138410000 0.660143960000 0.955176200000 1.000000000000 #END data_mol4_opt_33-QR-33-2760-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.6329 _cell_length_b 20.5354 _cell_length_c 7.3634 _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 0.853623380000 0.229855870000 0.374562900000 1.000000000000 C2 C 0.864682860000 0.277659890000 0.513548320000 1.000000000000 C3 C 1.301884670000 0.628594480000 0.450492880000 1.000000000000 C4 C 0.918645230000 0.238722340000 0.211153570000 1.000000000000 C5 C 0.940501420000 0.333143310000 0.485586090000 1.000000000000 C6 C 1.363011830000 0.631438700000 0.282249230000 1.000000000000 C7 C 1.386427240000 0.531971850000 -0.134884830000 1.000000000000 C8 C 1.289032890000 0.426490370000 -0.221090350000 1.000000000000 C9 C 1.406534030000 0.582109360000 -0.017491400000 1.000000000000 C10 C 1.212865630000 0.372527760000 -0.187787240000 1.000000000000 C11 C 1.221675650000 0.573262930000 0.491182100000 1.000000000000 C12 C 1.067222210000 0.307514980000 0.013292120000 1.000000000000 C13 C 1.087895130000 0.400958990000 0.286636440000 1.000000000000 C14 C 1.304107120000 0.476799900000 -0.087263620000 1.000000000000 C15 C 1.344373450000 0.580037870000 0.157326860000 1.000000000000 C16 C 0.998467150000 0.295918140000 0.177459230000 1.000000000000 C17 C 1.009823980000 0.344240540000 0.317222050000 1.000000000000 C18 C 1.144759660000 0.363792040000 -0.016790010000 1.000000000000 C19 C 1.156894980000 0.413105910000 0.123025050000 1.000000000000 C20 C 1.239637940000 0.471669690000 0.084843040000 1.000000000000 C21 C 1.260978010000 0.525487770000 0.210473450000 1.000000000000 N1 N 1.202142730000 0.524429080000 0.378109670000 1.000000000000 H1 H 0.793148120000 0.186195920000 0.399076950000 1.000000000000 H2 H 0.812452670000 0.269803890000 0.642129020000 1.000000000000 H3 H 1.314098540000 0.667219990000 0.549389530000 1.000000000000 H4 H 0.910393630000 0.202308460000 0.104904720000 1.000000000000 H5 H 0.949100030000 0.369708960000 0.591313570000 1.000000000000 H6 H 1.426078580000 0.672862260000 0.242619690000 1.000000000000 H7 H 1.433154480000 0.532922780000 -0.268873750000 1.000000000000 H8 H 1.340711760000 0.432998230000 -0.350681140000 1.000000000000 H9 H 1.469243650000 0.623902780000 -0.054740750000 1.000000000000 H10 H 1.202031390000 0.334798620000 -0.289935870000 1.000000000000 H11 H 1.171356700000 0.569075800000 0.622926420000 1.000000000000 H12 H 1.060403370000 0.271619650000 -0.094613270000 1.000000000000 H13 H 1.094881150000 0.436623140000 0.393508500000 1.000000000000 #END data_mol4_opt_4-QR-4-1219-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.5658 _cell_length_b 4.9317 _cell_length_c 24.6276 _cell_angle_alpha 90.0 _cell_angle_beta 142.3211 _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 0.533306150000 0.248397960000 0.147090920000 1.000000000000 C2 C 0.341720540000 0.080118660000 0.076792580000 1.000000000000 C3 C -0.218143520000 -1.093586280000 0.110395800000 1.000000000000 C4 C 0.646260290000 0.226620480000 0.230295860000 1.000000000000 C5 C 0.267901040000 -0.105726560000 0.091483670000 1.000000000000 C6 C -0.089608620000 -1.097655810000 0.196555090000 1.000000000000 C7 C 0.412564140000 -0.747529350000 0.409135830000 1.000000000000 C8 C 0.662581160000 -0.387861410000 0.452218470000 1.000000000000 C9 C 0.233137850000 -0.921046850000 0.349543410000 1.000000000000 C10 C 0.729264090000 -0.206758580000 0.434697810000 1.000000000000 C11 C -0.154848150000 -0.908328100000 0.089124520000 1.000000000000 C12 C 0.683023700000 0.003911140000 0.331610480000 1.000000000000 C13 C 0.306901050000 -0.324461420000 0.193224590000 1.000000000000 C14 C 0.470147270000 -0.563163570000 0.384341010000 1.000000000000 C15 C 0.098294380000 -0.920293540000 0.260118680000 1.000000000000 C16 C 0.574018780000 0.035211200000 0.247930960000 1.000000000000 C17 C 0.380875290000 -0.134747500000 0.177220720000 1.000000000000 C18 C 0.609548390000 -0.184609760000 0.347406360000 1.000000000000 C19 C 0.414334030000 -0.357263150000 0.276552990000 1.000000000000 C20 C 0.343081130000 -0.552711270000 0.296414930000 1.000000000000 C21 C 0.150482310000 -0.738332390000 0.232524050000 1.000000000000 N1 N 0.019301120000 -0.740173690000 0.146672640000 1.000000000000 H1 H 0.589442200000 0.394477800000 0.134260340000 1.000000000000 H2 H 0.254348420000 0.100243340000 0.011310220000 1.000000000000 H3 H -0.363384370000 -1.226916680000 0.060037010000 1.000000000000 H4 H 0.792532620000 0.354745640000 0.284052090000 1.000000000000 H5 H 0.121769060000 -0.234323820000 0.037991240000 1.000000000000 H6 H -0.129825110000 -1.235836450000 0.217133150000 1.000000000000 H7 H 0.516890070000 -0.745704350000 0.477621380000 1.000000000000 H8 H 0.753664120000 -0.404599280000 0.518435070000 1.000000000000 H9 H 0.190408040000 -1.060580580000 0.368911100000 1.000000000000 H10 H 0.874879540000 -0.074996680000 0.486471240000 1.000000000000 H11 H -0.252199220000 -0.898355040000 0.021607550000 1.000000000000 H12 H 0.829911900000 0.129936430000 0.386296400000 1.000000000000 H13 H 0.161304330000 -0.449822160000 0.139094320000 1.000000000000 #END data_mol4_opt_14-QR-14-3899-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7354 _cell_length_b 16.0464 _cell_length_c 23.9266 _cell_angle_alpha 90.0 _cell_angle_beta 76.0469 _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 0.441952700000 0.540173300000 0.720707910000 1.000000000000 C2 C 0.482898870000 0.491590630000 0.768488250000 1.000000000000 C3 C 0.079348460000 0.649554430000 1.110964890000 1.000000000000 C4 C 0.327894810000 0.621342060000 0.728216480000 1.000000000000 C5 C 0.408686500000 0.525417940000 0.822588040000 1.000000000000 C6 C -0.028901400000 0.731472690000 1.112744790000 1.000000000000 C7 C -0.190071390000 0.895046920000 1.012859050000 1.000000000000 C8 C -0.138009440000 0.897308110000 0.909052800000 1.000000000000 C9 C -0.166910500000 0.857252670000 1.062659560000 1.000000000000 C10 C -0.062550280000 0.861342910000 0.856433700000 1.000000000000 C11 C 0.161039100000 0.609585290000 1.057065620000 1.000000000000 C12 C 0.131359770000 0.741170970000 0.794155560000 1.000000000000 C13 C 0.211827940000 0.645258390000 0.887519670000 1.000000000000 C14 C -0.104077070000 0.851834400000 0.959166130000 1.000000000000 C15 C -0.054841260000 0.772575280000 1.061709550000 1.000000000000 C16 C 0.248331120000 0.658551020000 0.783956090000 1.000000000000 C17 C 0.289144740000 0.609763790000 0.832241710000 1.000000000000 C18 C 0.055081390000 0.776326160000 0.849024120000 1.000000000000 C19 C 0.094279890000 0.727726960000 0.898234710000 1.000000000000 C20 C 0.010095480000 0.767497430000 0.955256290000 1.000000000000 C21 C 0.034105810000 0.726965890000 1.008666900000 1.000000000000 N1 N 0.140072280000 0.645977040000 1.008624180000 1.000000000000 H1 H 0.502000960000 0.512366480000 0.678157270000 1.000000000000 H2 H 0.573516830000 0.427392070000 0.761717990000 1.000000000000 H3 H 0.101873900000 0.616226410000 1.149337610000 1.000000000000 H4 H 0.296537330000 0.658547980000 0.691823340000 1.000000000000 H5 H 0.439540990000 0.488513320000 0.859125000000 1.000000000000 H6 H -0.096007170000 0.765752560000 1.153026690000 1.000000000000 H7 H -0.275570770000 0.959652930000 1.012946280000 1.000000000000 H8 H -0.226715850000 0.961774650000 0.914581260000 1.000000000000 H9 H -0.232874200000 0.890531380000 1.103319510000 1.000000000000 H10 H -0.089349850000 0.896248590000 0.818824470000 1.000000000000 H11 H 0.247621760000 0.544674150000 1.053741680000 1.000000000000 H12 H 0.098837450000 0.779459540000 0.758288320000 1.000000000000 H13 H 0.244084690000 0.607416160000 0.923164960000 1.000000000000 #END data_mol4_opt_15-QR-15-1122-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.7333 _cell_length_b 10.1184 _cell_length_c 18.5093 _cell_angle_alpha 90.0 _cell_angle_beta 103.787 _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 0.226490820000 0.953467660000 0.751705350000 1.000000000000 C2 C 0.314005140000 0.938779650000 0.794319590000 1.000000000000 C3 C 0.489255270000 0.403794970000 1.142118890000 1.000000000000 C4 C 0.161015420000 0.876249470000 0.766091420000 1.000000000000 C5 C 0.333835880000 0.847201830000 0.850256600000 1.000000000000 C6 C 0.417972290000 0.333634380000 1.151510380000 1.000000000000 C7 C 0.180048060000 0.314301280000 1.069033470000 1.000000000000 C8 C 0.082103650000 0.433572350000 0.967633940000 1.000000000000 C9 C 0.259719130000 0.287604780000 1.114258930000 1.000000000000 C10 C 0.065513030000 0.524995160000 0.912835460000 1.000000000000 C11 C 0.475058750000 0.500121210000 1.085737990000 1.000000000000 C12 C 0.115085310000 0.698478320000 0.841157170000 1.000000000000 C13 C 0.286929960000 0.670373610000 0.924215410000 1.000000000000 C14 C 0.168936400000 0.413125890000 1.012575510000 1.000000000000 C15 C 0.334251790000 0.359260890000 1.105515460000 1.000000000000 C16 C 0.179348900000 0.779933430000 0.823941750000 1.000000000000 C17 C 0.267506870000 0.764790560000 0.867012280000 1.000000000000 C18 C 0.134447650000 0.604921120000 0.897982380000 1.000000000000 C19 C 0.223257030000 0.588309630000 0.941848790000 1.000000000000 C20 C 0.240470860000 0.488213270000 1.001108400000 1.000000000000 C21 C 0.325881320000 0.459360470000 1.049493000000 1.000000000000 N1 N 0.397936360000 0.526682710000 1.041867750000 1.000000000000 H1 H 0.211966950000 1.026521640000 0.707612820000 1.000000000000 H2 H 0.365021550000 1.000814980000 0.782122370000 1.000000000000 H3 H 0.554354900000 0.386500420000 1.176453410000 1.000000000000 H4 H 0.094182180000 0.887294370000 0.733665680000 1.000000000000 H5 H 0.400532480000 0.835730170000 0.882846620000 1.000000000000 H6 H 0.424645850000 0.257906440000 1.194018270000 1.000000000000 H7 H 0.122579300000 0.260286130000 1.075032260000 1.000000000000 H8 H 0.029766790000 0.373188770000 0.978872740000 1.000000000000 H9 H 0.267634600000 0.212275910000 1.157047890000 1.000000000000 H10 H -0.000359380000 0.539609670000 0.879134770000 1.000000000000 H11 H 0.529765710000 0.557893950000 1.076393130000 1.000000000000 H12 H 0.047796030000 0.708150690000 0.809424270000 1.000000000000 H13 H 0.353625010000 0.660642720000 0.955801870000 1.000000000000 #END data_mol4_opt_14-QR-14-802-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.2883 _cell_length_b 4.419 _cell_length_c 21.0887 _cell_angle_alpha 90.0 _cell_angle_beta 78.403 _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 0.512459270000 0.729302550000 0.578368450000 1.000000000000 C2 C 0.488964470000 0.798869050000 0.645484050000 1.000000000000 C3 C 0.769970360000 1.932737740000 0.851247030000 1.000000000000 C4 C 0.587746420000 0.850525730000 0.540779840000 1.000000000000 C5 C 0.541367210000 0.987991740000 0.673319850000 1.000000000000 C6 C 0.843853780000 2.036856880000 0.808708940000 1.000000000000 C7 C 0.948777080000 1.962940680000 0.635564080000 1.000000000000 C8 C 0.908026520000 1.682960370000 0.545816760000 1.000000000000 C9 C 0.935550590000 2.052741250000 0.698367040000 1.000000000000 C10 C 0.854265950000 1.495773290000 0.520324020000 1.000000000000 C11 C 0.712130530000 1.737014110000 0.826843690000 1.000000000000 C12 C 0.721563800000 1.178291040000 0.532154050000 1.000000000000 C13 C 0.674715330000 1.313568130000 0.663752470000 1.000000000000 C14 C 0.888138650000 1.763743020000 0.613095910000 1.000000000000 C15 C 0.859594670000 1.947124590000 0.743155100000 1.000000000000 C16 C 0.643840430000 1.048246220000 0.568190770000 1.000000000000 C17 C 0.620361010000 1.119026180000 0.635835300000 1.000000000000 C18 C 0.775475210000 1.371064730000 0.559938660000 1.000000000000 C19 C 0.752477540000 1.445155870000 0.628191520000 1.000000000000 C20 C 0.811342250000 1.649848120000 0.655265200000 1.000000000000 C21 C 0.797095910000 1.746692040000 0.722544790000 1.000000000000 N1 N 0.724747050000 1.648523670000 0.766051490000 1.000000000000 H1 H 0.470179100000 0.579030420000 0.557130400000 1.000000000000 H2 H 0.429072630000 0.700747650000 0.674501620000 1.000000000000 H3 H 0.755959140000 1.997367600000 0.901825640000 1.000000000000 H4 H 0.605829130000 0.797722400000 0.489559600000 1.000000000000 H5 H 0.523610320000 1.041572530000 0.724497830000 1.000000000000 H6 H 0.890996160000 2.188653580000 0.824550680000 1.000000000000 H7 H 1.006440750000 2.041999520000 0.600818500000 1.000000000000 H8 H 0.967768840000 1.776994230000 0.515741040000 1.000000000000 H9 H 0.981957120000 2.204334440000 0.715072420000 1.000000000000 H10 H 0.869862510000 1.436292320000 0.469385090000 1.000000000000 H11 H 0.652781800000 1.649432910000 0.858899640000 1.000000000000 H12 H 0.740870720000 1.127890300000 0.480848150000 1.000000000000 H13 H 0.655730960000 1.363775910000 0.714647240000 1.000000000000 #END data_mol4_opt_33-QR-33-2641-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.0508 _cell_length_b 12.2362 _cell_length_c 4.5163 _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 0.608359560000 0.111161210000 0.148386040000 1.000000000000 C2 C 0.648905150000 0.060730720000 0.308969410000 1.000000000000 C3 C 0.731404220000 -0.599109960000 0.246588950000 1.000000000000 C4 C 0.578133720000 0.050793940000 -0.037878770000 1.000000000000 C5 C 0.658204410000 -0.048828860000 0.279185870000 1.000000000000 C6 C 0.698225160000 -0.650643250000 0.056090330000 1.000000000000 C7 C 0.587497160000 -0.582306570000 -0.420745110000 1.000000000000 C8 C 0.541933950000 -0.411794430000 -0.522956910000 1.000000000000 C9 C 0.624564650000 -0.642338860000 -0.285559160000 1.000000000000 C10 C 0.534193960000 -0.303376070000 -0.487364470000 1.000000000000 C11 C 0.724758220000 -0.486214310000 0.290614320000 1.000000000000 C12 C 0.557049000000 -0.129188690000 -0.260944300000 1.000000000000 C13 C 0.636722190000 -0.227104360000 0.054508060000 1.000000000000 C14 C 0.582275950000 -0.467837880000 -0.368793030000 1.000000000000 C15 C 0.659212860000 -0.590578320000 -0.087319910000 1.000000000000 C16 C 0.586739200000 -0.063483220000 -0.074104120000 1.000000000000 C17 C 0.627593140000 -0.114621630000 0.087329260000 1.000000000000 C18 C 0.566124650000 -0.240812980000 -0.293063150000 1.000000000000 C19 C 0.607340420000 -0.293546150000 -0.131879660000 1.000000000000 C20 C 0.615463690000 -0.411432810000 -0.173365250000 1.000000000000 C21 C 0.655256810000 -0.475773160000 -0.029017630000 1.000000000000 N1 N 0.688804530000 -0.427659120000 0.160811510000 1.000000000000 H1 H 0.601538070000 0.198038670000 0.174709290000 1.000000000000 H2 H 0.672455760000 0.109855300000 0.455488800000 1.000000000000 H3 H 0.761748600000 -0.642826160000 0.359985110000 1.000000000000 H4 H 0.547163030000 0.089080840000 -0.160592060000 1.000000000000 H5 H 0.689113630000 -0.087530800000 0.401302110000 1.000000000000 H6 H 0.701378600000 -0.737615980000 0.012632620000 1.000000000000 H7 H 0.560803570000 -0.620724390000 -0.572844510000 1.000000000000 H8 H 0.517661570000 -0.459109960000 -0.670036400000 1.000000000000 H9 H 0.628293970000 -0.729345370000 -0.326291750000 1.000000000000 H10 H 0.503610480000 -0.261760870000 -0.605128370000 1.000000000000 H11 H 0.750236260000 -0.442200570000 0.439618050000 1.000000000000 H12 H 0.525830280000 -0.092443660000 -0.385299080000 1.000000000000 H13 H 0.667650890000 -0.263757690000 0.177762790000 1.000000000000 #END data_mol4_opt_33-QR-33-1170-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.2247 _cell_length_b 12.2498 _cell_length_c 4.4784 _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 0.891081440000 0.611951430000 0.226070230000 1.000000000000 C2 C 0.850108060000 0.561935490000 0.382766410000 1.000000000000 C3 C 0.769106860000 -0.097754570000 0.323658730000 1.000000000000 C4 C 0.921740880000 0.551350480000 0.042513710000 1.000000000000 C5 C 0.840831820000 0.452542210000 0.351947400000 1.000000000000 C6 C 0.802101410000 -0.149135220000 0.131565380000 1.000000000000 C7 C 0.912640160000 -0.080936800000 -0.345068920000 1.000000000000 C8 C 0.958403970000 0.089117880000 -0.443741420000 1.000000000000 C9 C 0.875549050000 -0.140808920000 -0.210954570000 1.000000000000 C10 C 0.966251320000 0.197288670000 -0.406205530000 1.000000000000 C11 C 0.775820070000 0.014914420000 0.369378390000 1.000000000000 C12 C 0.943202530000 0.371367780000 -0.179550830000 1.000000000000 C13 C 0.862833850000 0.274170070000 0.129312150000 1.000000000000 C14 C 0.917907840000 0.033318420000 -0.291565580000 1.000000000000 C15 C 0.840981900000 -0.089131650000 -0.011868670000 1.000000000000 C16 C 0.913156480000 0.437247150000 0.005195720000 1.000000000000 C17 C 0.871896410000 0.386510680000 0.162886900000 1.000000000000 C18 C 0.934131910000 0.259924410000 -0.212853230000 1.000000000000 C19 C 0.892654710000 0.207501540000 -0.054397170000 1.000000000000 C20 C 0.884642310000 0.089734860000 -0.096367260000 1.000000000000 C21 C 0.844962050000 0.025475930000 0.047818720000 1.000000000000 N1 N 0.811617610000 0.073430840000 0.239338780000 1.000000000000 H1 H 0.897869820000 0.698707500000 0.253104160000 1.000000000000 H2 H 0.826221860000 0.611237460000 0.527213350000 1.000000000000 H3 H 0.738892520000 -0.141445660000 0.437301120000 1.000000000000 H4 H 0.953021170000 0.589332290000 -0.077355450000 1.000000000000 H5 H 0.809617440000 0.414143010000 0.471247280000 1.000000000000 H6 H 0.798934610000 -0.235961270000 0.087092150000 1.000000000000 H7 H 0.939328760000 -0.119330240000 -0.497395070000 1.000000000000 H8 H 0.982745450000 0.041795390000 -0.590628490000 1.000000000000 H9 H 0.871802640000 -0.227665430000 -0.252734070000 1.000000000000 H10 H 0.997001320000 0.238687770000 -0.522116380000 1.000000000000 H11 H 0.750526760000 0.058775980000 0.519960060000 1.000000000000 H12 H 0.974638410000 0.407870170000 -0.301736000000 1.000000000000 H13 H 0.831653740000 0.237781190000 0.250155750000 1.000000000000 #END data_mol4_opt_14-QR-14-2114-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1868 _cell_length_b 12.7092 _cell_length_c 29.6592 _cell_angle_alpha 90.0 _cell_angle_beta 115.89329999999998 _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 0.059045050000 0.005623150000 0.103663740000 1.000000000000 C2 C -0.179343950000 0.073171230000 0.065627650000 1.000000000000 C3 C 0.062731620000 0.720631660000 0.041470450000 1.000000000000 C4 C 0.362495020000 0.045005610000 0.141337930000 1.000000000000 C5 C -0.108198760000 0.178428560000 0.066226850000 1.000000000000 C6 C 0.372453120000 0.750527770000 0.081339090000 1.000000000000 C7 C 1.102546800000 0.629979220000 0.191624320000 1.000000000000 C8 C 1.223300480000 0.449824970000 0.223518450000 1.000000000000 C9 C 0.904923210000 0.704403460000 0.158222430000 1.000000000000 C10 C 1.142989520000 0.346397140000 0.221400080000 1.000000000000 C11 C -0.031655860000 0.613683970000 0.037767560000 1.000000000000 C12 C 0.750530360000 0.198797090000 0.180722610000 1.000000000000 C13 C 0.281590460000 0.330411810000 0.105887590000 1.000000000000 C14 C 0.995476100000 0.522341280000 0.186266370000 1.000000000000 C15 C 0.583332560000 0.675094250000 0.116768820000 1.000000000000 C16 C 0.444772140000 0.154223070000 0.143116740000 1.000000000000 C17 C 0.205156920000 0.222575880000 0.104825500000 1.000000000000 C18 C 0.825837010000 0.305833820000 0.181751410000 1.000000000000 C19 C 0.586585920000 0.375801170000 0.143249050000 1.000000000000 C20 C 0.677655050000 0.488051210000 0.145891210000 1.000000000000 C21 C 0.466324510000 0.567816050000 0.110041410000 1.000000000000 N1 N 0.158368990000 0.541241450000 0.070111110000 1.000000000000 H1 H -0.001558720000 -0.077549730000 0.102603790000 1.000000000000 H2 H -0.418427060000 0.040571270000 0.036075520000 1.000000000000 H3 H -0.104932870000 0.776546130000 0.013631050000 1.000000000000 H4 H 0.544767730000 -0.006371850000 0.170411730000 1.000000000000 H5 H -0.289456990000 0.230153040000 0.037257890000 1.000000000000 H6 H 0.459972000000 0.831879030000 0.086271160000 1.000000000000 H7 H 1.348843680000 0.651207810000 0.223429910000 1.000000000000 H8 H 1.463561070000 0.480456070000 0.253624890000 1.000000000000 H9 H 0.988202080000 0.786088130000 0.162549740000 1.000000000000 H10 H 1.317161140000 0.292208410000 0.249730430000 1.000000000000 H11 H -0.274855230000 0.586646110000 0.006736470000 1.000000000000 H12 H 0.935961140000 0.148725830000 0.210192270000 1.000000000000 H13 H 0.097948900000 0.380255790000 0.076710620000 1.000000000000 #END data_mol4_opt_14-QR-14-718-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.7287 _cell_length_b 3.7456 _cell_length_c 31.774 _cell_angle_alpha 90.0 _cell_angle_beta 67.6968 _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 0.154800650000 0.209230460000 0.885754780000 1.000000000000 C2 C 0.164326910000 0.079497150000 0.926221570000 1.000000000000 C3 C 0.767305990000 -0.359176010000 0.963410010000 1.000000000000 C4 C 0.250018200000 0.273252530000 0.847759690000 1.000000000000 C5 C 0.268869290000 0.017082660000 0.927669970000 1.000000000000 C6 C 0.855845690000 -0.288200910000 0.923113420000 1.000000000000 C7 C 0.900974750000 0.033503280000 0.807578550000 1.000000000000 C8 C 0.771230090000 0.216318650000 0.771254030000 1.000000000000 C9 C 0.924555190000 -0.087446120000 0.843333520000 1.000000000000 C10 C 0.666356750000 0.274979490000 0.771371990000 1.000000000000 C11 C 0.656571950000 -0.302210160000 0.965094250000 1.000000000000 C12 C 0.460363220000 0.271332280000 0.810269840000 1.000000000000 C13 C 0.477983570000 0.017757910000 0.889829390000 1.000000000000 C14 C 0.787079840000 0.087014770000 0.810952760000 1.000000000000 C15 C 0.834135770000 -0.162997380000 0.885291640000 1.000000000000 C16 C 0.360211680000 0.211092000000 0.848075470000 1.000000000000 C17 C 0.370171830000 0.080424620000 0.888815180000 1.000000000000 C18 C 0.567278790000 0.208700050000 0.811316210000 1.000000000000 C19 C 0.578655400000 0.077458170000 0.852272130000 1.000000000000 C20 C 0.693205710000 0.015959060000 0.851741310000 1.000000000000 C21 C 0.718536810000 -0.112941150000 0.890083660000 1.000000000000 N1 N 0.633193850000 -0.185957900000 0.930504630000 1.000000000000 H1 H 0.071306130000 0.257130760000 0.885215610000 1.000000000000 H2 H 0.087960010000 0.030342150000 0.955990850000 1.000000000000 H3 H 0.781084130000 -0.455355460000 0.993057110000 1.000000000000 H4 H 0.242970280000 0.372156530000 0.816836800000 1.000000000000 H5 H 0.276419070000 -0.081767690000 0.958491070000 1.000000000000 H6 H 0.943259530000 -0.326513180000 0.919652400000 1.000000000000 H7 H 0.969165740000 0.092584330000 0.775348400000 1.000000000000 H8 H 0.846223560000 0.266296510000 0.740936350000 1.000000000000 H9 H 1.011394390000 -0.127352620000 0.840500650000 1.000000000000 H10 H 0.655296280000 0.373033660000 0.741188840000 1.000000000000 H11 H 0.583988170000 -0.354912940000 0.996375200000 1.000000000000 H12 H 0.455099970000 0.369774800000 0.778986830000 1.000000000000 H13 H 0.483424950000 -0.080093130000 0.920815100000 1.000000000000 #END data_mol4_opt_14-QR-14-3498-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.4563 _cell_length_b 3.9076 _cell_length_c 30.732 _cell_angle_alpha 90.0 _cell_angle_beta 130.829 _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 0.353392530000 0.257753990000 0.281426020000 1.000000000000 C2 C 0.341517510000 0.415220160000 0.236047410000 1.000000000000 C3 C -0.272638710000 0.857318150000 -0.093230260000 1.000000000000 C4 C 0.258796150000 0.160838930000 0.273466100000 1.000000000000 C5 C 0.235306360000 0.471834060000 0.183840590000 1.000000000000 C6 C -0.360337360000 0.745888600000 -0.095967510000 1.000000000000 C7 C -0.399876190000 0.325958170000 -0.002275040000 1.000000000000 C8 C -0.266181590000 0.124765340000 0.097216590000 1.000000000000 C9 C -0.425758730000 0.473900760000 -0.049547230000 1.000000000000 C10 C -0.159718160000 0.074492130000 0.148084040000 1.000000000000 C11 C -0.160311000000 0.810007080000 -0.041106470000 1.000000000000 C12 C 0.047292910000 0.121780840000 0.209061600000 1.000000000000 C13 C 0.025073190000 0.431407070000 0.120460190000 1.000000000000 C14 C -0.284431580000 0.283475870000 0.049680320000 1.000000000000 C15 C -0.336243190000 0.590345140000 -0.047615590000 1.000000000000 C16 C 0.146909480000 0.215876360000 0.219648240000 1.000000000000 C17 C 0.134579360000 0.374682780000 0.173797000000 1.000000000000 C18 C -0.061305880000 0.177945290000 0.156095460000 1.000000000000 C19 C -0.075084180000 0.338846210000 0.109415930000 1.000000000000 C20 C -0.191346960000 0.393134480000 0.054377400000 1.000000000000 C21 C -0.219145910000 0.552356380000 0.003735620000 1.000000000000 N1 N -0.134699160000 0.665895160000 0.004805770000 1.000000000000 H1 H 0.438186120000 0.214837960000 0.322495600000 1.000000000000 H2 H 0.417424600000 0.490309770000 0.243142690000 1.000000000000 H3 H -0.288236200000 0.977769700000 -0.129544330000 1.000000000000 H4 H 0.267635200000 0.040554290000 0.308020790000 1.000000000000 H5 H 0.225963390000 0.591992430000 0.149146450000 1.000000000000 H6 H -0.448892980000 0.775255410000 -0.134958660000 1.000000000000 H7 H -0.467353000000 0.236123240000 -0.003114540000 1.000000000000 H8 H -0.340667470000 0.045847270000 0.091197310000 1.000000000000 H9 H -0.513765160000 0.505371100000 -0.088890370000 1.000000000000 H10 H -0.146847310000 -0.045496310000 0.183771190000 1.000000000000 H11 H -0.088321000000 0.894792620000 -0.037088570000 1.000000000000 H12 H 0.054338680000 0.000622310000 0.243061640000 1.000000000000 H13 H 0.017862350000 0.551380430000 0.086653370000 1.000000000000 #END data_mol4_opt_14-QR-14-7015-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0845 _cell_length_b 4.4944 _cell_length_c 20.9911 _cell_angle_alpha 90.0 _cell_angle_beta 100.6792 _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 0.488051120000 0.730318950000 0.078837090000 1.000000000000 C2 C 0.512348170000 0.806650070000 0.145542500000 1.000000000000 C3 C 0.230240490000 1.950323150000 0.350793470000 1.000000000000 C4 C 0.412141700000 0.848030460000 0.041473820000 1.000000000000 C5 C 0.460095540000 0.998808730000 0.173206660000 1.000000000000 C6 C 0.156650980000 2.055106770000 0.308222350000 1.000000000000 C7 C 0.051696740000 1.974424760000 0.135486510000 1.000000000000 C8 C 0.091796090000 1.686147530000 0.046226860000 1.000000000000 C9 C 0.065121870000 2.068034550000 0.198062700000 1.000000000000 C10 C 0.145213990000 1.495080990000 0.020957830000 1.000000000000 C11 C 0.287793650000 1.750972080000 0.326597670000 1.000000000000 C12 C 0.277987750000 1.176143350000 0.032852440000 1.000000000000 C13 C 0.326191290000 1.323612890000 0.163712430000 1.000000000000 C14 C 0.112080280000 1.771798430000 0.113213400000 1.000000000000 C15 C 0.140942880000 1.962597980000 0.242831710000 1.000000000000 C16 C 0.356206570000 1.048875040000 0.068708350000 1.000000000000 C17 C 0.380457180000 1.126295080000 0.135950460000 1.000000000000 C18 C 0.224256380000 1.372122800000 0.060455250000 1.000000000000 C19 C 0.247809390000 1.451845530000 0.128368010000 1.000000000000 C20 C 0.188972290000 1.659058170000 0.155303010000 1.000000000000 C21 C 0.203222520000 1.758968130000 0.222402160000 1.000000000000 N1 N 0.275254970000 1.660101250000 0.265944440000 1.000000000000 H1 H 0.530235790000 0.577781540000 0.057726390000 1.000000000000 H2 H 0.572718260000 0.711197370000 0.174388370000 1.000000000000 H3 H 0.244179960000 2.016836350000 0.401261730000 1.000000000000 H4 H 0.393472490000 0.790192420000 -0.009441230000 1.000000000000 H5 H 0.478432740000 1.057398040000 0.224081110000 1.000000000000 H6 H 0.109667490000 2.209298660000 0.323928820000 1.000000000000 H7 H -0.005952160000 2.052885210000 0.100783680000 1.000000000000 H8 H 0.031974660000 1.779394170000 0.016206740000 1.000000000000 H9 H 0.018881020000 2.222085100000 0.214628970000 1.000000000000 H10 H 0.129243150000 1.431563780000 -0.029737880000 1.000000000000 H11 H 0.346844790000 1.662454940000 0.358704580000 1.000000000000 H12 H 0.258236130000 1.121413360000 -0.018191480000 1.000000000000 H13 H 0.345671500000 1.378383520000 0.214330840000 1.000000000000 #END data_mol4_opt_4-QR-4-598-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.3084 _cell_length_b 5.151 _cell_length_c 11.1687 _cell_angle_alpha 90.0 _cell_angle_beta 139.5379 _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 0.628659890000 0.049922580000 0.736846580000 1.000000000000 C2 C 0.704608940000 -0.143374360000 0.868453820000 1.000000000000 C3 C 0.999346380000 -1.191721080000 0.790132950000 1.000000000000 C4 C 0.596529260000 0.077677060000 0.578160310000 1.000000000000 C5 C 0.746526980000 -0.304063570000 0.838037490000 1.000000000000 C6 C 0.960052310000 -1.146288210000 0.625628280000 1.000000000000 C7 C 0.769220060000 -0.706469180000 0.224598360000 1.000000000000 C8 C 0.655337240000 -0.354626410000 0.147230520000 1.000000000000 C9 C 0.842321980000 -0.898344810000 0.335988990000 1.000000000000 C10 C 0.616218910000 -0.199841660000 0.183069290000 1.000000000000 C11 C 0.960806400000 -1.035304000000 0.833152180000 1.000000000000 C12 C 0.608533730000 -0.067047350000 0.382288460000 1.000000000000 C13 C 0.757558080000 -0.444901550000 0.641499730000 1.000000000000 C14 C 0.732511800000 -0.552878810000 0.274312460000 1.000000000000 C15 C 0.883809020000 -0.948678030000 0.506609490000 1.000000000000 C16 C 0.638534310000 -0.086394420000 0.542055460000 1.000000000000 C17 C 0.715155050000 -0.281450200000 0.674441010000 1.000000000000 C18 C 0.650606270000 -0.229543750000 0.349718250000 1.000000000000 C19 C 0.728269080000 -0.427105170000 0.482438610000 1.000000000000 C20 C 0.770465420000 -0.593563130000 0.442094240000 1.000000000000 C21 C 0.848989560000 -0.798877420000 0.561617380000 1.000000000000 N1 N 0.889724470000 -0.849508540000 0.725470690000 1.000000000000 H1 H 0.596278980000 0.175494000000 0.763191580000 1.000000000000 H2 H 0.729123950000 -0.162499690000 0.993382560000 1.000000000000 H3 H 1.057915400000 -1.341736540000 0.884536990000 1.000000000000 H4 H 0.538565010000 0.224979710000 0.477503010000 1.000000000000 H5 H 0.804500630000 -0.451644310000 0.938188460000 1.000000000000 H6 H 0.986678470000 -1.260260550000 0.584578210000 1.000000000000 H7 H 0.736924310000 -0.665725610000 0.093998770000 1.000000000000 H8 H 0.629097440000 -0.332051660000 0.020767060000 1.000000000000 H9 H 0.869857930000 -1.014239660000 0.297227380000 1.000000000000 H10 H 0.557956160000 -0.050389280000 0.086145210000 1.000000000000 H11 H 0.989895480000 -1.064726900000 0.962177820000 1.000000000000 H12 H 0.550515780000 0.078857810000 0.279768910000 1.000000000000 H13 H 0.815080050000 -0.589891530000 0.742945210000 1.000000000000 #END data_mol4_opt_19-QR-19-3687-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.8675 _cell_length_b 6.4376 _cell_length_c 14.3909 _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 0.424547060000 0.028040070000 0.342006420000 1.000000000000 C2 C 0.356589230000 0.171377890000 0.348287890000 1.000000000000 C3 C -0.118768830000 0.042022880000 0.104573160000 1.000000000000 C4 C 0.415999040000 -0.151615500000 0.292028470000 1.000000000000 C5 C 0.281773910000 0.131403670000 0.304423240000 1.000000000000 C6 C -0.119139420000 -0.141649390000 0.056091740000 1.000000000000 C7 C 0.024754700000 -0.578872820000 0.005888110000 1.000000000000 C8 C 0.169953520000 -0.654757670000 0.051367760000 1.000000000000 C9 C -0.045850810000 -0.459594390000 0.005426770000 1.000000000000 C10 C 0.242612900000 -0.609272550000 0.095942310000 1.000000000000 C11 C -0.044410880000 0.095801570000 0.152001910000 1.000000000000 C12 C 0.326719790000 -0.379047600000 0.193358200000 1.000000000000 C13 C 0.193870300000 -0.097096300000 0.206346240000 1.000000000000 C14 C 0.098746770000 -0.517563960000 0.055083120000 1.000000000000 C15 C -0.046686420000 -0.268857280000 0.055028310000 1.000000000000 C16 C 0.338976320000 -0.198125900000 0.245465450000 1.000000000000 C17 C 0.270301470000 -0.054037780000 0.251661180000 1.000000000000 C18 C 0.250867140000 -0.421460520000 0.148360120000 1.000000000000 C19 C 0.180869160000 -0.277536140000 0.154181510000 1.000000000000 C20 C 0.102097100000 -0.329200410000 0.105651110000 1.000000000000 C21 C 0.026340730000 -0.201628990000 0.105297930000 1.000000000000 N1 N 0.024300690000 -0.018930960000 0.152480400000 1.000000000000 H1 H 0.483364020000 0.062235540000 0.377187600000 1.000000000000 H2 H 0.364511350000 0.312890910000 0.388197570000 1.000000000000 H3 H -0.173313980000 0.143074160000 0.106809810000 1.000000000000 H4 H 0.467769830000 -0.261207850000 0.287110300000 1.000000000000 H5 H 0.229808550000 0.240400570000 0.309106780000 1.000000000000 H6 H -0.174608240000 -0.191908890000 0.018127860000 1.000000000000 H7 H 0.026270590000 -0.724973540000 -0.031611240000 1.000000000000 H8 H 0.163837980000 -0.797046410000 0.011584180000 1.000000000000 H9 H -0.101872870000 -0.507323490000 -0.032130220000 1.000000000000 H10 H 0.296060120000 -0.714123390000 0.092755340000 1.000000000000 H11 H -0.041449930000 0.239949250000 0.191316640000 1.000000000000 H12 H 0.377804310000 -0.490500720000 0.187480690000 1.000000000000 H13 H 0.143115610000 0.013282960000 0.212029130000 1.000000000000 #END data_mol4_opt_14-QR-14-2859-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.8499 _cell_length_b 15.5102 _cell_length_c 12.1662 _cell_angle_alpha 90.0 _cell_angle_beta 100.4087 _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 0.835445210000 0.867464860000 0.995601390000 1.000000000000 C2 C 0.831315170000 0.814125030000 1.090159160000 1.000000000000 C3 C 1.565150060000 0.442227350000 1.350330160000 1.000000000000 C4 C 0.968191530000 0.860583570000 0.937032850000 1.000000000000 C5 C 0.960093900000 0.755238900000 1.123772130000 1.000000000000 C6 C 1.689617910000 0.440953610000 1.284262750000 1.000000000000 C7 C 1.788829950000 0.551939730000 1.034511580000 1.000000000000 C8 C 1.642386840000 0.665918390000 0.914401110000 1.000000000000 C9 C 1.804444140000 0.496944910000 1.122643990000 1.000000000000 C10 C 1.512794400000 0.723302100000 0.884323620000 1.000000000000 C11 C 1.427659590000 0.500926770000 1.322094090000 1.000000000000 C12 C 1.243049520000 0.790035770000 0.912958690000 1.000000000000 C13 C 1.233767970000 0.685951550000 1.098619720000 1.000000000000 C14 C 1.646761570000 0.610355530000 1.009191220000 1.000000000000 C15 C 1.676874620000 0.497166470000 1.191889790000 1.000000000000 C16 C 1.104384590000 0.799934940000 0.969707410000 1.000000000000 C17 C 1.100719170000 0.746063000000 1.065023130000 1.000000000000 C18 C 1.374889370000 0.730301900000 0.946335870000 1.000000000000 C19 C 1.373102280000 0.675577050000 1.042630990000 1.000000000000 C20 C 1.515132890000 0.613649660000 1.074691210000 1.000000000000 C21 C 1.532130650000 0.554819610000 1.169287670000 1.000000000000 N1 N 1.411596390000 0.554220550000 1.236574660000 1.000000000000 H1 H 0.732339290000 0.913750740000 0.970152460000 1.000000000000 H2 H 0.725132790000 0.820486750000 1.135538720000 1.000000000000 H3 H 1.571171120000 0.399969580000 1.421813050000 1.000000000000 H4 H 0.971609070000 0.901195620000 0.864834010000 1.000000000000 H5 H 0.957341900000 0.714477360000 1.195887350000 1.000000000000 H6 H 1.799016240000 0.397172000000 1.301726460000 1.000000000000 H7 H 1.885340790000 0.552531530000 0.980984260000 1.000000000000 H8 H 1.746694390000 0.660628180000 0.867234340000 1.000000000000 H9 H 1.912888960000 0.452734260000 1.141367570000 1.000000000000 H10 H 1.510763870000 0.765065150000 0.812567540000 1.000000000000 H11 H 1.326333380000 0.504074850000 1.372285150000 1.000000000000 H12 H 1.248677360000 0.829981980000 0.840409060000 1.000000000000 H13 H 1.228423560000 0.646215810000 1.170526680000 1.000000000000 #END data_mol4_opt_9-QR-9-2418-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.8133 _cell_length_b 5.6339 _cell_length_c 15.9283 _cell_angle_alpha 90.0 _cell_angle_beta 42.8433 _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 0.493686310000 1.134274760000 0.405788580000 1.000000000000 C2 C 0.544394780000 1.311588560000 0.387357220000 1.000000000000 C3 C 0.389039950000 2.383840080000 0.884266560000 1.000000000000 C4 C 0.410692480000 1.128138800000 0.512896270000 1.000000000000 C5 C 0.510813350000 1.478323050000 0.476539420000 1.000000000000 C6 C 0.305285510000 2.360217190000 0.986553890000 1.000000000000 C7 C 0.136028700000 1.969888000000 1.100238500000 1.000000000000 C8 C 0.131687790000 1.624624740000 1.012165400000 1.000000000000 C9 C 0.175660720000 2.148783090000 1.097341980000 1.000000000000 C10 C 0.167460710000 1.463207000000 0.921799450000 1.000000000000 C11 C 0.428892930000 2.219764870000 0.787797010000 1.000000000000 C12 C 0.289270000000 1.301537880000 0.718849000000 1.000000000000 C13 C 0.389332900000 1.647972810000 0.681788010000 1.000000000000 C14 C 0.179208340000 1.807745180000 0.999929490000 1.000000000000 C15 C 0.262273780000 2.176462300000 0.992263130000 1.000000000000 C16 C 0.373682550000 1.299070480000 0.607682030000 1.000000000000 C17 C 0.424605980000 1.478071280000 0.589467100000 1.000000000000 C18 C 0.254347910000 1.470383220000 0.810321140000 1.000000000000 C19 C 0.305069470000 1.651966020000 0.793317400000 1.000000000000 C20 C 0.265446190000 1.825948450000 0.892488530000 1.000000000000 C21 C 0.307922670000 2.017416460000 0.889545390000 1.000000000000 N1 N 0.390755870000 2.046399330000 0.789949450000 1.000000000000 H1 H 0.521330470000 1.003617820000 0.334147710000 1.000000000000 H2 H 0.610019510000 1.313666170000 0.301921740000 1.000000000000 H3 H 0.423853990000 2.522803460000 0.877023450000 1.000000000000 H4 H 0.371865730000 0.993055550000 0.527164670000 1.000000000000 H5 H 0.549333730000 1.613759600000 0.462773610000 1.000000000000 H6 H 0.270983020000 2.481117340000 1.064126090000 1.000000000000 H7 H 0.069922950000 1.946495360000 1.179916550000 1.000000000000 H8 H 0.065815110000 1.619096060000 1.096532330000 1.000000000000 H9 H 0.142390590000 2.271313370000 1.174008000000 1.000000000000 H10 H 0.130991270000 1.325347480000 0.932000420000 1.000000000000 H11 H 0.495215140000 2.232034670000 0.705111120000 1.000000000000 H12 H 0.249362850000 1.168063440000 0.734805710000 1.000000000000 H13 H 0.428785490000 1.780646070000 0.666146790000 1.000000000000 #END data_mol4_opt_19-QR-19-1700-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.8493 _cell_length_b 11.8911 _cell_length_c 4.3016 _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 0.331916320000 0.087321580000 0.199481320000 1.000000000000 C2 C 0.373942410000 0.058666900000 0.369754210000 1.000000000000 C3 C 0.500776100000 -0.577354690000 0.476683680000 1.000000000000 C4 C 0.307860550000 0.007197860000 0.032371640000 1.000000000000 C5 C 0.390857110000 -0.049424160000 0.368578140000 1.000000000000 C6 C 0.473295780000 -0.649876640000 0.303414100000 1.000000000000 C7 C 0.363720640000 -0.643127620000 -0.180820400000 1.000000000000 C8 C 0.308045430000 -0.492953600000 -0.324536310000 1.000000000000 C9 C 0.403165030000 -0.683844830000 -0.033118150000 1.000000000000 C10 C 0.292683140000 -0.385176280000 -0.317432520000 1.000000000000 C11 C 0.486114950000 -0.464296900000 0.490915550000 1.000000000000 C12 C 0.301319720000 -0.191501890000 -0.140183820000 1.000000000000 C13 C 0.383809910000 -0.246623330000 0.193951990000 1.000000000000 C14 C 0.350287960000 -0.527610780000 -0.159221620000 1.000000000000 C15 C 0.432018210000 -0.610210330000 0.147712430000 1.000000000000 C16 C 0.324470990000 -0.106179950000 0.026094780000 1.000000000000 C17 C 0.366840020000 -0.135395020000 0.197372280000 1.000000000000 C18 C 0.318177290000 -0.301855980000 -0.143111700000 1.000000000000 C19 C 0.361001860000 -0.332551160000 0.028271870000 1.000000000000 C20 C 0.377422580000 -0.449969710000 0.017732000000 1.000000000000 C21 C 0.419755280000 -0.493607090000 0.175451210000 1.000000000000 N1 N 0.447836970000 -0.424417880000 0.348931590000 1.000000000000 H1 H 0.319025400000 0.173358160000 0.203068860000 1.000000000000 H2 H 0.392530300000 0.123258720000 0.500785020000 1.000000000000 H3 H 0.532658530000 -0.605104640000 0.598823450000 1.000000000000 H4 H 0.275776930000 0.028847470000 -0.097675300000 1.000000000000 H5 H 0.422913420000 -0.071540350000 0.498144840000 1.000000000000 H6 H 0.482733310000 -0.738122310000 0.283093530000 1.000000000000 H7 H 0.341381450000 -0.698360510000 -0.319916410000 1.000000000000 H8 H 0.288650080000 -0.556019790000 -0.456473210000 1.000000000000 H9 H 0.413148690000 -0.771791270000 -0.050760590000 1.000000000000 H10 H 0.260722070000 -0.359818200000 -0.443428030000 1.000000000000 H11 H 0.506885690000 -0.404018960000 0.625480490000 1.000000000000 H12 H 0.269119350000 -0.171568490000 -0.271407660000 1.000000000000 H13 H 0.415730790000 -0.266620640000 0.324088830000 1.000000000000 #END data_mol4_opt_14-QR-14-6456-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 68.2754 _cell_length_b 4.4372 _cell_length_c 24.4877 _cell_angle_alpha 90.0 _cell_angle_beta 168.8883 _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 0.757853640000 0.669643210000 0.145069130000 1.000000000000 C2 C 0.837889990000 0.576003810000 0.399184650000 1.000000000000 C3 C 0.921070960000 1.094945410000 0.951885080000 1.000000000000 C4 C 0.684788790000 0.864560130000 -0.036518760000 1.000000000000 C5 C 0.842829950000 0.679669670000 0.465285480000 1.000000000000 C6 C 0.844176380000 1.290910370000 0.754750560000 1.000000000000 C7 C 0.619004530000 1.637081970000 0.073884520000 1.000000000000 C8 C 0.544930300000 1.597106460000 -0.220029890000 1.000000000000 C9 C 0.689563650000 1.568816030000 0.305474460000 1.000000000000 C10 C 0.542880200000 1.488632030000 -0.277197690000 1.000000000000 C11 C 0.922022720000 0.976516240000 0.901220240000 1.000000000000 C12 C 0.615137250000 1.176720590000 -0.151685200000 1.000000000000 C13 C 0.772277750000 0.991021080000 0.346795160000 1.000000000000 C14 C 0.623229980000 1.511092330000 0.031890790000 1.000000000000 C15 C 0.769811410000 1.366942980000 0.512101030000 1.000000000000 C16 C 0.687627720000 0.976975370000 0.025763990000 1.000000000000 C17 C 0.768179040000 0.883006950000 0.281709340000 1.000000000000 C18 C 0.619361790000 1.283924400000 -0.086676970000 1.000000000000 C19 C 0.700174710000 1.190394930000 0.170855440000 1.000000000000 C20 C 0.701325520000 1.309198130000 0.230034610000 1.000000000000 C21 C 0.776809200000 1.235600700000 0.477919160000 1.000000000000 N1 N 0.853987890000 1.042541090000 0.677500670000 1.000000000000 H1 H 0.755137630000 0.585296050000 0.096104160000 1.000000000000 H2 H 0.895095090000 0.421459300000 0.540477530000 1.000000000000 H3 H 0.979261570000 1.031930900000 1.140218200000 1.000000000000 H4 H 0.623656180000 0.936407940000 -0.230514200000 1.000000000000 H5 H 0.903767550000 0.608587470000 0.658918230000 1.000000000000 H6 H 0.839196940000 1.389792560000 0.781575160000 1.000000000000 H7 H 0.557260860000 1.790669370000 -0.085731680000 1.000000000000 H8 H 0.486974340000 1.752501570000 -0.364486500000 1.000000000000 H9 H 0.685808010000 1.665492580000 0.335837110000 1.000000000000 H10 H 0.483303690000 1.554891110000 -0.468365630000 1.000000000000 H11 H 0.981580160000 0.820301770000 1.051989780000 1.000000000000 H12 H 0.553457510000 1.251628230000 -0.346576710000 1.000000000000 H13 H 0.833423900000 0.917174760000 0.540087950000 1.000000000000 #END data_mol4_opt_14-QR-14-5341-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.3056 _cell_length_b 24.7959 _cell_length_c 14.0987 _cell_angle_alpha 90.0 _cell_angle_beta 164.7623 _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 0.234608900000 0.007239570000 0.899244110000 1.000000000000 C2 C 0.331687440000 -0.041805690000 0.956577790000 1.000000000000 C3 C 0.178050710000 -0.351203930000 1.027111120000 1.000000000000 C4 C 0.102485100000 0.006900840000 0.850311250000 1.000000000000 C5 C 0.294137900000 -0.089965870000 0.963493010000 1.000000000000 C6 C 0.046229830000 -0.346137010000 0.978416310000 1.000000000000 C7 C -0.251758280000 -0.238581190000 0.826598650000 1.000000000000 C8 C -0.290446550000 -0.140609570000 0.770298420000 1.000000000000 C9 C -0.173809890000 -0.288605240000 0.875902170000 1.000000000000 C10 C -0.249647630000 -0.094009450000 0.764699400000 1.000000000000 C11 C 0.225172980000 -0.303731800000 1.023566390000 1.000000000000 C12 C -0.073207030000 -0.045284810000 0.808015420000 1.000000000000 C13 C 0.117313240000 -0.141189770000 0.919821320000 1.000000000000 C14 C -0.199172290000 -0.191572750000 0.825291570000 1.000000000000 C15 C -0.036656240000 -0.294690080000 0.927347890000 1.000000000000 C16 C 0.059974340000 -0.042524940000 0.855993140000 1.000000000000 C17 C 0.157432190000 -0.092061140000 0.913586500000 1.000000000000 C18 C -0.112569350000 -0.094060980000 0.814613100000 1.000000000000 C19 C -0.015910320000 -0.144440760000 0.871710410000 1.000000000000 C20 C -0.062667280000 -0.194855100000 0.875937390000 1.000000000000 C21 C 0.020168630000 -0.248493690000 0.927993720000 1.000000000000 N1 N 0.150940060000 -0.255118510000 0.976900630000 1.000000000000 H1 H 0.266180680000 0.045018250000 0.894637530000 1.000000000000 H2 H 0.435875630000 -0.040754010000 0.994806120000 1.000000000000 H3 H 0.244148700000 -0.390083550000 1.066825420000 1.000000000000 H4 H 0.028303440000 0.044272710000 0.806613050000 1.000000000000 H5 H 0.367851570000 -0.127447960000 1.007052920000 1.000000000000 H6 H 0.003629940000 -0.381248720000 0.978117540000 1.000000000000 H7 H -0.356922330000 -0.233333410000 0.786680240000 1.000000000000 H8 H -0.394013200000 -0.140491850000 0.732842280000 1.000000000000 H9 H -0.214635340000 -0.324155930000 0.876440850000 1.000000000000 H10 H -0.319694430000 -0.055693960000 0.722644520000 1.000000000000 H11 H 0.328789820000 -0.305941300000 1.060933010000 1.000000000000 H12 H -0.148472520000 -0.008326630000 0.764467390000 1.000000000000 H13 H 0.191967370000 -0.177904930000 0.963181320000 1.000000000000 #END data_mol4_opt_14-QR-14-2532-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.0657 _cell_length_b 22.475 _cell_length_c 19.4451 _cell_angle_alpha 90.0 _cell_angle_beta 52.4074 _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 0.669595880000 0.371846060000 0.817466500000 1.000000000000 C2 C 0.803229480000 0.360344070000 0.731997250000 1.000000000000 C3 C 0.211750790000 0.061867350000 0.570343510000 1.000000000000 C4 C 0.420720600000 0.332029220000 0.882921310000 1.000000000000 C5 C 0.684523440000 0.309300070000 0.714143290000 1.000000000000 C6 C -0.033597860000 0.025367720000 0.641047690000 1.000000000000 C7 C -0.492189330000 0.022347230000 0.873714000000 1.000000000000 C8 C -0.467681510000 0.091491730000 0.967537180000 1.000000000000 C9 C -0.394185890000 0.004989990000 0.796306560000 1.000000000000 C10 C -0.343860130000 0.142503740000 0.982293220000 1.000000000000 C11 C 0.348255190000 0.115450490000 0.582659860000 1.000000000000 C12 C 0.037781100000 0.236138600000 0.930909110000 1.000000000000 C13 C 0.300945860000 0.214136490000 0.763140120000 1.000000000000 C14 C -0.345877130000 0.077178460000 0.882965060000 1.000000000000 C15 C -0.140147070000 0.042078470000 0.722351370000 1.000000000000 C16 C 0.291358160000 0.278423670000 0.866607150000 1.000000000000 C17 C 0.425308050000 0.266676620000 0.780527390000 1.000000000000 C18 C -0.085037750000 0.183998210000 0.913536370000 1.000000000000 C19 C 0.047125700000 0.171599060000 0.826916530000 1.000000000000 C20 C -0.090908640000 0.116059650000 0.811803270000 1.000000000000 C21 C 0.013302110000 0.097493590000 0.728892250000 1.000000000000 N1 N 0.255193750000 0.132428200000 0.657489930000 1.000000000000 H1 H 0.766663300000 0.412504260000 0.830435930000 1.000000000000 H2 H 1.000285230000 0.392400060000 0.680967220000 1.000000000000 H3 H 0.298941690000 0.050356380000 0.507093550000 1.000000000000 H4 H 0.318434060000 0.340697330000 0.948187050000 1.000000000000 H5 H 0.785831690000 0.300406950000 0.649020250000 1.000000000000 H6 H -0.149090720000 -0.016560530000 0.635768550000 1.000000000000 H7 H -0.686178150000 -0.005499030000 0.930745810000 1.000000000000 H8 H -0.663436680000 0.060061010000 1.019697130000 1.000000000000 H9 H -0.506767290000 -0.036764140000 0.789805700000 1.000000000000 H10 H -0.437936940000 0.152929400000 1.046490160000 1.000000000000 H11 H 0.543019540000 0.145677660000 0.528353920000 1.000000000000 H12 H -0.067326420000 0.243952470000 0.996596910000 1.000000000000 H13 H 0.405003250000 0.206267910000 0.698016740000 1.000000000000 #END data_mol4_opt_14-QR-14-3254-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4143 _cell_length_b 4.8168 _cell_length_c 18.9171 _cell_angle_alpha 90.0 _cell_angle_beta 106.9992 _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 0.715446050000 0.188497980000 0.469828870000 1.000000000000 C2 C 0.801426980000 0.133642290000 0.510775520000 1.000000000000 C3 C 0.967615710000 -1.008840940000 0.855664790000 1.000000000000 C4 C 0.650116920000 0.049419350000 0.485536830000 1.000000000000 C5 C 0.819907860000 -0.058995120000 0.566408970000 1.000000000000 C6 C 0.896744840000 -1.131763390000 0.866482350000 1.000000000000 C7 C 0.662529480000 -1.103436260000 0.788585930000 1.000000000000 C8 C 0.567489850000 -0.832036400000 0.688965820000 1.000000000000 C9 C 0.740601490000 -1.180636760000 0.832305220000 1.000000000000 C10 C 0.552174920000 -0.640657770000 0.634409130000 1.000000000000 C11 C 0.954716330000 -0.808126430000 0.799475560000 1.000000000000 C12 C 0.602899630000 -0.300529180000 0.561633760000 1.000000000000 C13 C 0.771719980000 -0.406761530000 0.641417210000 1.000000000000 C14 C 0.652695410000 -0.898496170000 0.732258300000 1.000000000000 C15 C 0.814700920000 -1.055571090000 0.822071840000 1.000000000000 C16 C 0.667072500000 -0.152465850000 0.543116310000 1.000000000000 C17 C 0.753678220000 -0.208436820000 0.584507340000 1.000000000000 C18 C 0.620900380000 -0.497072020000 0.618166030000 1.000000000000 C19 C 0.708108940000 -0.556248660000 0.660341980000 1.000000000000 C20 C 0.723907640000 -0.765546910000 0.719355600000 1.000000000000 C21 C 0.807580680000 -0.848805300000 0.766126020000 1.000000000000 N1 N 0.879176520000 -0.731900930000 0.757062300000 1.000000000000 H1 H 0.701979990000 0.341802900000 0.425953610000 1.000000000000 H2 H 0.852349940000 0.245824480000 0.497546740000 1.000000000000 H3 H 1.031436920000 -1.062716430000 0.888765140000 1.000000000000 H4 H 0.584455350000 0.090962910000 0.454384700000 1.000000000000 H5 H 0.885429610000 -0.101371770000 0.597728360000 1.000000000000 H6 H 0.902466250000 -1.288284970000 0.908925740000 1.000000000000 H7 H 0.605400020000 -1.197354310000 0.795732590000 1.000000000000 H8 H 0.515326180000 -0.940430450000 0.701259540000 1.000000000000 H9 H 0.747549490000 -1.336696740000 0.875005500000 1.000000000000 H10 H 0.487519550000 -0.592078250000 0.601960320000 1.000000000000 H11 H 1.009144400000 -0.705775970000 0.789033040000 1.000000000000 H12 H 0.536787920000 -0.261644500000 0.531184180000 1.000000000000 H13 H 0.837251640000 -0.445591380000 0.671731730000 1.000000000000 #END data_mol4_opt_9-QR-9-1846-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.083 _cell_length_b 5.5862 _cell_length_c 16.0025 _cell_angle_alpha 90.0 _cell_angle_beta 137.6115 _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 0.372438590000 1.126406890000 0.432092350000 1.000000000000 C2 C 0.423661830000 1.301080480000 0.450575360000 1.000000000000 C3 C 0.270705640000 2.387825010000 -0.043336590000 1.000000000000 C4 C 0.289419340000 1.124349980000 0.324968920000 1.000000000000 C5 C 0.390554340000 1.469350250000 0.361438050000 1.000000000000 C6 C 0.187126960000 2.365416470000 -0.146680430000 1.000000000000 C7 C 0.017294220000 1.977203600000 -0.262806690000 1.000000000000 C8 C 0.012017220000 1.631781800000 -0.175054510000 1.000000000000 C9 C 0.057307190000 2.155593260000 -0.259294310000 1.000000000000 C10 C 0.047273910000 1.469386820000 -0.084493690000 1.000000000000 C11 C 0.310043630000 2.222475840000 0.053292800000 1.000000000000 C12 C 0.168518270000 1.303167030000 0.118897150000 1.000000000000 C13 C 0.269529720000 1.645059360000 0.156295250000 1.000000000000 C14 C 0.059965450000 1.813613700000 -0.162339700000 1.000000000000 C15 C 0.143789880000 2.181526450000 -0.153295320000 1.000000000000 C16 C 0.252901300000 1.296910020000 0.230203010000 1.000000000000 C17 C 0.304334760000 1.473369810000 0.248509530000 1.000000000000 C18 C 0.134085110000 1.473506950000 0.027432960000 1.000000000000 C19 C 0.185266560000 1.653223900000 0.044766020000 1.000000000000 C20 C 0.146112480000 1.829322120000 -0.054256420000 1.000000000000 C21 C 0.188942160000 2.020878870000 -0.050429350000 1.000000000000 N1 N 0.271607410000 2.048775140000 0.050255160000 1.000000000000 H1 H 0.399714730000 0.994444080000 0.503684930000 1.000000000000 H2 H 0.489296820000 1.299956440000 0.536030230000 1.000000000000 H3 H 0.305749310000 2.526971000000 -0.035339770000 1.000000000000 H4 H 0.250207250000 0.991208620000 0.310633040000 1.000000000000 H5 H 0.429459810000 1.602874140000 0.375276540000 1.000000000000 H6 H 0.153199240000 2.487546710000 -0.224353830000 1.000000000000 H7 H -0.048740120000 1.955395620000 -0.343098730000 1.000000000000 H8 H -0.053768900000 1.628231680000 -0.259881630000 1.000000000000 H9 H 0.024415390000 2.279315840000 -0.336055890000 1.000000000000 H10 H 0.010463950000 1.332745740000 -0.094979180000 1.000000000000 H11 H 0.376195310000 2.233938400000 0.136866630000 1.000000000000 H12 H 0.128268310000 1.171245220000 0.102716510000 1.000000000000 H13 H 0.309337490000 1.776032380000 0.172099500000 1.000000000000 #END data_mol4_opt_14-QR-14-1039-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.0516 _cell_length_b 11.4959 _cell_length_c 15.3523 _cell_angle_alpha 90.0 _cell_angle_beta 95.9159 _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 0.998767840000 0.583281960000 0.139487290000 1.000000000000 C2 C 1.092825020000 0.480249940000 0.129707410000 1.000000000000 C3 C 1.633055100000 0.106189410000 0.531251160000 1.000000000000 C4 C 0.990788430000 0.631186170000 0.220566670000 1.000000000000 C5 C 1.176538040000 0.427706140000 0.201282860000 1.000000000000 C6 C 1.616677560000 0.163123650000 0.608511520000 1.000000000000 C7 C 1.407685700000 0.424032630000 0.686043800000 1.000000000000 C8 C 1.230172680000 0.573404710000 0.611137900000 1.000000000000 C9 C 1.501566560000 0.325728010000 0.687945420000 1.000000000000 C10 C 1.149173950000 0.622221080000 0.538733090000 1.000000000000 C11 C 1.550949540000 0.153948370000 0.454163300000 1.000000000000 C12 C 1.072909000000 0.623923750000 0.380888620000 1.000000000000 C13 C 1.256591240000 0.421811050000 0.360927520000 1.000000000000 C14 C 1.326768300000 0.469158060000 0.606090720000 1.000000000000 C15 C 1.520278520000 0.265667020000 0.608697470000 1.000000000000 C16 C 1.076474180000 0.578758860000 0.296497040000 1.000000000000 C17 C 1.171386620000 0.474847490000 0.286911690000 1.000000000000 C18 C 1.157651330000 0.571257020000 0.454259600000 1.000000000000 C19 C 1.253734250000 0.466087770000 0.445596560000 1.000000000000 C20 C 1.340757270000 0.413643510000 0.524893730000 1.000000000000 C21 C 1.441102680000 0.308141090000 0.526993700000 1.000000000000 N1 N 1.460161870000 0.249396380000 0.451893760000 1.000000000000 H1 H 0.933253850000 0.623746390000 0.082070970000 1.000000000000 H2 H 1.097704410000 0.443541550000 0.064965140000 1.000000000000 H3 H 1.706047500000 0.027315480000 0.528875440000 1.000000000000 H4 H 0.919138460000 0.709817950000 0.228196070000 1.000000000000 H5 H 1.248348580000 0.349085540000 0.194041690000 1.000000000000 H6 H 1.676880000000 0.130606420000 0.670230150000 1.000000000000 H7 H 1.392185190000 0.470735040000 0.746057770000 1.000000000000 H8 H 1.223773610000 0.612217340000 0.675094430000 1.000000000000 H9 H 1.562663560000 0.291948760000 0.749014210000 1.000000000000 H10 H 1.076366600000 0.700993640000 0.543264640000 1.000000000000 H11 H 1.560578940000 0.111539110000 0.391538190000 1.000000000000 H12 H 1.002118280000 0.702640320000 0.389874300000 1.000000000000 H13 H 1.326980800000 0.343752280000 0.352176790000 1.000000000000 #END data_mol4_opt_14-QR-14-4822-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4081 _cell_length_b 4.7239 _cell_length_c 20.1147 _cell_angle_alpha 90.0 _cell_angle_beta 113.1254 _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 0.649162060000 0.120425380000 0.270492170000 1.000000000000 C2 C 0.581638430000 -0.059769250000 0.223526200000 1.000000000000 C3 C 0.627893700000 -1.168330640000 -0.083752590000 1.000000000000 C4 C 0.731311740000 0.125003750000 0.267983670000 1.000000000000 C5 C 0.597984090000 -0.230905750000 0.175228260000 1.000000000000 C6 C 0.712276350000 -1.142346820000 -0.081504200000 1.000000000000 C7 C 0.916955050000 -0.738915830000 0.018748830000 1.000000000000 C8 C 0.955635780000 -0.385307430000 0.114983010000 1.000000000000 C9 C 0.860297730000 -0.922889470000 -0.029173090000 1.000000000000 C10 C 0.936666030000 -0.220375460000 0.161927660000 1.000000000000 C11 C 0.605172060000 -1.000479220000 -0.035860840000 1.000000000000 C12 C 0.833253250000 -0.054221460000 0.213340620000 1.000000000000 C13 C 0.700413650000 -0.407072830000 0.121649690000 1.000000000000 C14 C 0.890771470000 -0.572961660000 0.066269620000 1.000000000000 C15 C 0.772666970000 -0.952489060000 -0.032421520000 1.000000000000 C16 C 0.750600210000 -0.050405420000 0.218336250000 1.000000000000 C17 C 0.682706890000 -0.232455150000 0.170913280000 1.000000000000 C18 C 0.850695920000 -0.227415420000 0.164381380000 1.000000000000 C19 C 0.782802680000 -0.412920090000 0.116247430000 1.000000000000 C20 C 0.804386320000 -0.591940700000 0.065625820000 1.000000000000 C21 C 0.743745470000 -0.789612410000 0.014358600000 1.000000000000 N1 N 0.659740460000 -0.821199290000 0.010568320000 1.000000000000 H1 H 0.635044200000 0.254604620000 0.308405960000 1.000000000000 H2 H 0.516960090000 -0.060580000000 0.226285550000 1.000000000000 H3 H 0.579994330000 -1.312096960000 -0.120748680000 1.000000000000 H4 H 0.782938290000 0.262373920000 0.303751420000 1.000000000000 H5 H 0.546624540000 -0.368660900000 0.139346640000 1.000000000000 H6 H 0.733873210000 -1.266189850000 -0.117043290000 1.000000000000 H7 H 0.984086250000 -0.714311630000 0.021869380000 1.000000000000 H8 H 1.020791770000 -0.379468440000 0.113136850000 1.000000000000 H9 H 0.880718840000 -1.048394940000 -0.065114690000 1.000000000000 H10 H 0.986199440000 -0.079377560000 0.198572150000 1.000000000000 H11 H 0.539008370000 -1.014657530000 -0.035838140000 1.000000000000 H12 H 0.885741240000 0.082018620000 0.248590140000 1.000000000000 H13 H 0.648437010000 -0.542295790000 0.086595600000 1.000000000000 #END data_mol4_opt_14-QR-14-2542-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9219 _cell_length_b 12.8083 _cell_length_c 28.1327 _cell_angle_alpha 90.0 _cell_angle_beta 84.5642 _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 0.663380280000 0.544809800000 0.105401590000 1.000000000000 C2 C 0.524122320000 0.595455560000 0.066618470000 1.000000000000 C3 C 0.134576090000 1.234209160000 0.043335530000 1.000000000000 C4 C 0.746567480000 0.601077590000 0.144019480000 1.000000000000 C5 C 0.471591430000 0.701127520000 0.067433990000 1.000000000000 C6 C 0.224819340000 1.281504560000 0.084109200000 1.000000000000 C7 C 0.581180650000 1.209051340000 0.196545870000 1.000000000000 C8 C 0.760689300000 1.042799410000 0.228813360000 1.000000000000 C9 C 0.453214470000 1.268900660000 0.162555720000 1.000000000000 C10 C 0.808991640000 0.938384910000 0.226463500000 1.000000000000 C11 C 0.180208990000 1.125546770000 0.039355460000 1.000000000000 C12 C 0.775002280000 0.772612070000 0.184597040000 1.000000000000 C13 C 0.502555980000 0.871073440000 0.108306000000 1.000000000000 C14 C 0.622612610000 1.098957040000 0.190871090000 1.000000000000 C15 C 0.357802870000 1.221424520000 0.120152220000 1.000000000000 C16 C 0.695141900000 0.711230930000 0.146047670000 1.000000000000 C17 C 0.554915700000 0.762585780000 0.107007750000 1.000000000000 C18 C 0.722596320000 0.880241470000 0.185852930000 1.000000000000 C19 C 0.581841310000 0.933222550000 0.146616420000 1.000000000000 C20 C 0.531703280000 1.046854550000 0.149542460000 1.000000000000 C21 C 0.395247610000 1.111073800000 0.113076350000 1.000000000000 N1 N 0.303239400000 1.067090420000 0.072248090000 1.000000000000 H1 H 0.703229330000 0.461041470000 0.104156290000 1.000000000000 H2 H 0.459777110000 0.549611540000 0.036323320000 1.000000000000 H3 H 0.031973210000 1.278073830000 0.015010720000 1.000000000000 H4 H 0.852776940000 0.562607870000 0.173662870000 1.000000000000 H5 H 0.365510370000 0.739993810000 0.037898910000 1.000000000000 H6 H 0.195999930000 1.365114900000 0.089302370000 1.000000000000 H7 H 0.655378580000 1.244257430000 0.229084200000 1.000000000000 H8 H 0.825933740000 1.086726980000 0.259641670000 1.000000000000 H9 H 0.422581270000 1.352576900000 0.167131190000 1.000000000000 H10 H 0.913800480000 0.896673080000 0.255326040000 1.000000000000 H11 H 0.112159910000 1.084990670000 0.007617310000 1.000000000000 H12 H 0.881043190000 0.735558600000 0.214637180000 1.000000000000 H13 H 0.397210430000 0.908003560000 0.078560720000 1.000000000000 #END data_mol4_opt_4-QR-4-1157-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1787 _cell_length_b 5.1115 _cell_length_c 14.7048 _cell_angle_alpha 90.0 _cell_angle_beta 59.075300000000006 _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 0.520752920000 0.388478550000 0.370818240000 1.000000000000 C2 C 0.542047210000 0.196683910000 0.293830460000 1.000000000000 C3 C 1.208200230000 -0.854224300000 0.001437400000 1.000000000000 C4 C 0.614469780000 0.415752490000 0.403763620000 1.000000000000 C5 C 0.656555090000 0.036944400000 0.251730360000 1.000000000000 C6 C 1.294799770000 -0.805945440000 0.040034730000 1.000000000000 C7 C 1.314732890000 -0.362015560000 0.230187040000 1.000000000000 C8 C 1.163495810000 -0.011812030000 0.344828340000 1.000000000000 C9 C 1.349668640000 -0.554320970000 0.157006510000 1.000000000000 C10 C 1.048866310000 0.141278480000 0.384452590000 1.000000000000 C11 C 1.087621280000 -0.699381610000 0.040399220000 1.000000000000 C12 C 0.834111040000 0.272061910000 0.392170020000 1.000000000000 C13 C 0.874585810000 -0.103638130000 0.241465080000 1.000000000000 C14 C 1.191160500000 -0.209958880000 0.267274820000 1.000000000000 C15 C 1.261569760000 -0.606997760000 0.115966940000 1.000000000000 C16 C 0.734861330000 0.252726630000 0.361557640000 1.000000000000 C17 C 0.756672570000 0.059054460000 0.283950840000 1.000000000000 C18 C 0.951129890000 0.110646750000 0.349865210000 1.000000000000 C19 C 0.974364340000 -0.086304100000 0.271570220000 1.000000000000 C20 C 1.099185930000 -0.252137130000 0.229383630000 1.000000000000 C21 C 1.136527210000 -0.458659790000 0.151115990000 1.000000000000 N1 N 1.053427270000 -0.512207520000 0.111116920000 1.000000000000 H1 H 0.429475630000 0.513357250000 0.403308820000 1.000000000000 H2 H 0.466688620000 0.177893940000 0.268691410000 1.000000000000 H3 H 1.230677290000 -1.005467200000 -0.056814390000 1.000000000000 H4 H 0.598471970000 0.562003220000 0.462478400000 1.000000000000 H5 H 0.673069440000 -0.109600720000 0.193015820000 1.000000000000 H6 H 1.389390320000 -0.918841780000 0.013171490000 1.000000000000 H7 H 1.380954110000 -0.319795120000 0.262283210000 1.000000000000 H8 H 1.237543740000 0.011867490000 0.371037480000 1.000000000000 H9 H 1.443797110000 -0.669139910000 0.129226210000 1.000000000000 H10 H 1.028853000000 0.290394120000 0.443122870000 1.000000000000 H11 H 1.016137540000 -0.731279190000 0.011962220000 1.000000000000 H12 H 0.820084330000 0.417442490000 0.450706060000 1.000000000000 H13 H 0.888773310000 -0.247909580000 0.183339880000 1.000000000000 #END data_mol4_opt_2-QR-2-911-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 38.7631 _cell_length_b 7.3781 _cell_length_c 31.2504 _cell_angle_alpha 14.950800000000001 _cell_angle_beta 162.0006 _cell_angle_gamma 155.3884 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 0.469187950000 0.390034350000 0.556310450000 1.000000000000 C2 C 0.548217750000 0.812617510000 0.535805380000 1.000000000000 C3 C 1.245068610000 0.201085720000 1.532835130000 1.000000000000 C4 C 0.504477870000 -0.179357390000 0.753251610000 1.000000000000 C5 C 0.660579020000 0.655001140000 0.712835510000 1.000000000000 C6 C 1.269568130000 -0.376504250000 1.719652820000 1.000000000000 C7 C 1.120307520000 -1.690189060000 1.899738410000 1.000000000000 C8 C 0.922006730000 -1.867377080000 1.711214290000 1.000000000000 C9 C 1.205990520000 -1.345032810000 1.907936840000 1.000000000000 C10 C 0.811933540000 -1.693546060000 1.532385800000 1.000000000000 C11 C 1.131511290000 0.401788210000 1.342558490000 1.000000000000 C12 C 0.661669720000 -0.933301770000 1.146017140000 1.000000000000 C13 C 0.815845380000 -0.101937220000 1.103999230000 1.000000000000 C14 C 1.006310230000 -1.465925070000 1.702532330000 1.000000000000 C15 C 1.182369360000 -0.745574990000 1.716294070000 1.000000000000 C16 C 0.620851550000 -0.358469120000 0.940930410000 1.000000000000 C17 C 0.700797040000 0.066135420000 0.920948980000 1.000000000000 C18 C 0.775845550000 -1.099002560000 1.327431320000 1.000000000000 C19 C 0.857613430000 -0.675699800000 1.309857980000 1.000000000000 C20 C 0.977103890000 -0.871905680000 1.505839990000 1.000000000000 C21 C 1.069000510000 -0.503068430000 1.514884630000 1.000000000000 N1 N 1.048068830000 0.070402090000 1.333431780000 1.000000000000 H1 H 0.380504030000 0.522679840000 0.414350920000 1.000000000000 H2 H 0.518712950000 1.261618990000 0.378498810000 1.000000000000 H3 H 1.310008590000 0.495509910000 1.529977380000 1.000000000000 H4 H 0.444334510000 -0.502506460000 0.769293440000 1.000000000000 H5 H 0.721075570000 0.976187670000 0.697746360000 1.000000000000 H6 H 1.355571350000 -0.558180110000 1.871815760000 1.000000000000 H7 H 1.137108800000 -2.149076880000 2.044865410000 1.000000000000 H8 H 0.949198050000 -2.317637760000 1.866327010000 1.000000000000 H9 H 1.292460250000 -1.518979420000 2.058552990000 1.000000000000 H10 H 0.748866190000 -2.000846710000 1.540738800000 1.000000000000 H11 H 1.108432360000 0.856160990000 1.191019470000 1.000000000000 H12 H 0.602811530000 -1.262453010000 1.165306260000 1.000000000000 H13 H 0.874392830000 0.224029660000 1.085235980000 1.000000000000 #END data_mol4_opt_19-QR-19-2662-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.5234 _cell_length_b 5.3712 _cell_length_c 12.5175 _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 0.447101760000 0.911061210000 0.853487200000 1.000000000000 C2 C 0.418797620000 0.720770060000 0.915707400000 1.000000000000 C3 C 0.602392360000 -0.327917780000 1.295019330000 1.000000000000 C4 C 0.510385570000 0.935522850000 0.851240270000 1.000000000000 C5 C 0.454507640000 0.559716080000 0.974134840000 1.000000000000 C6 C 0.665051910000 -0.285764050000 1.285296220000 1.000000000000 C7 C 0.771191000000 0.145497480000 1.145253350000 1.000000000000 C8 C 0.753870850000 0.495225520000 1.023900910000 1.000000000000 C9 C 0.751565410000 -0.043876530000 1.208749310000 1.000000000000 C10 C 0.716835100000 0.650458490000 0.967648880000 1.000000000000 C11 C 0.562063340000 -0.170902690000 1.237794860000 1.000000000000 C12 C 0.613837290000 0.787044730000 0.911707530000 1.000000000000 C13 C 0.557815630000 0.415069340000 1.033580530000 1.000000000000 C14 C 0.728425580000 0.299827920000 1.088706400000 1.000000000000 C15 C 0.686933900000 -0.090776050000 1.219718920000 1.000000000000 C16 C 0.548971530000 0.770979580000 0.911102140000 1.000000000000 C17 C 0.520609500000 0.578942230000 0.973965280000 1.000000000000 C18 C 0.650695640000 0.624148170000 0.970825140000 1.000000000000 C19 C 0.622679990000 0.429579160000 1.034900950000 1.000000000000 C20 C 0.663472640000 0.262546480000 1.095996110000 1.000000000000 C21 C 0.642457900000 0.059880800000 1.164246340000 1.000000000000 N1 N 0.580829760000 0.012519060000 1.175887610000 1.000000000000 H1 H 0.418097220000 1.036972500000 0.807686340000 1.000000000000 H2 H 0.368593550000 0.704231500000 0.916521380000 1.000000000000 H3 H 0.584101340000 -0.475869950000 1.344703180000 1.000000000000 H4 H 0.532094000000 1.080531810000 0.803802260000 1.000000000000 H5 H 0.433056080000 0.414418330000 1.021703030000 1.000000000000 H6 H 0.698557380000 -0.400373240000 1.327479450000 1.000000000000 H7 H 0.820398440000 0.183595040000 1.136201550000 1.000000000000 H8 H 0.803989590000 0.515245000000 1.021305920000 1.000000000000 H9 H 0.784377240000 -0.160359060000 1.251511790000 1.000000000000 H10 H 0.736535700000 0.797723870000 0.918959020000 1.000000000000 H11 H 0.512069550000 -0.197773150000 1.243306490000 1.000000000000 H12 H 0.636445610000 0.930644710000 0.864628990000 1.000000000000 H13 H 0.535498510000 0.272370500000 1.080299010000 1.000000000000 #END data_mol4_opt_14-QR-14-5420-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.7904 _cell_length_b 4.5949 _cell_length_c 32.5046 _cell_angle_alpha 90.0 _cell_angle_beta 102.2535 _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 0.779285860000 0.320166570000 0.430989930000 1.000000000000 C2 C 0.782988750000 0.390158320000 0.388622730000 1.000000000000 C3 C 0.263463820000 1.573113500000 0.233759060000 1.000000000000 C4 C 0.683724340000 0.449635280000 0.450316160000 1.000000000000 C5 C 0.691010500000 0.587941990000 0.366648140000 1.000000000000 C6 C 0.172216960000 1.685177620000 0.256417400000 1.000000000000 C7 C 0.095692410000 1.616570970000 0.362544480000 1.000000000000 C8 C 0.199304950000 1.326203800000 0.424307990000 1.000000000000 C9 C 0.086049820000 1.707878590000 0.322287000000 1.000000000000 C10 C 0.292251690000 1.130260610000 0.444844910000 1.000000000000 C11 C 0.362030580000 1.368141120000 0.253869810000 1.000000000000 C12 C 0.486413650000 0.795227920000 0.446492160000 1.000000000000 C13 C 0.494878640000 0.931195970000 0.363478280000 1.000000000000 C14 C 0.197557400000 1.407847600000 0.381583860000 1.000000000000 C15 C 0.179336700000 1.594176910000 0.298297450000 1.000000000000 C16 C 0.586388780000 0.656501700000 0.428358430000 1.000000000000 C17 C 0.589824120000 0.727731560000 0.385643660000 1.000000000000 C18 C 0.392184640000 0.996871530000 0.424443750000 1.000000000000 C19 C 0.394638300000 1.071474910000 0.381299080000 1.000000000000 C20 C 0.293308950000 1.285653440000 0.359368080000 1.000000000000 C21 C 0.283123460000 1.384066890000 0.316249630000 1.000000000000 N1 N 0.371608370000 1.278210760000 0.292847530000 1.000000000000 H1 H 0.852919440000 0.162974580000 0.447918660000 1.000000000000 H2 H 0.859427250000 0.285428450000 0.373828940000 1.000000000000 H3 H 0.260785720000 1.638458700000 0.201579140000 1.000000000000 H4 H 0.680665630000 0.396532520000 0.482638140000 1.000000000000 H5 H 0.693599490000 0.641863590000 0.334330890000 1.000000000000 H6 H 0.093793270000 1.844288390000 0.242682460000 1.000000000000 H7 H 0.025233090000 1.701714390000 0.381245810000 1.000000000000 H8 H 0.123534560000 1.426835970000 0.439800410000 1.000000000000 H9 H 0.008326760000 1.866731350000 0.308037660000 1.000000000000 H10 H 0.292773840000 1.070189250000 0.477155450000 1.000000000000 H11 H 0.436329050000 1.274057170000 0.237056290000 1.000000000000 H12 H 0.481533340000 0.744714330000 0.478781420000 1.000000000000 H13 H 0.499459780000 0.981547700000 0.331435070000 1.000000000000 #END data_mol4_opt_14-QR-14-1933-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.5625 _cell_length_b 21.5292 _cell_length_c 14.605 _cell_angle_alpha 90.0 _cell_angle_beta 78.5426 _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 0.418881860000 0.933787230000 0.403266190000 1.000000000000 C2 C 0.537228780000 0.892936200000 0.328526460000 1.000000000000 C3 C -0.091557510000 0.537270730000 0.242233540000 1.000000000000 C4 C 0.179549940000 0.916200510000 0.470472560000 1.000000000000 C5 C 0.413179740000 0.835514060000 0.322879430000 1.000000000000 C6 C -0.327776490000 0.524921140000 0.314118320000 1.000000000000 C7 C -0.749567100000 0.601854350000 0.526008750000 1.000000000000 C8 C -0.706098950000 0.703526460000 0.596609330000 1.000000000000 C9 C -0.664915420000 0.557824400000 0.459401320000 1.000000000000 C10 C -0.577134090000 0.759830850000 0.599325260000 1.000000000000 C11 C 0.049733330000 0.595326710000 0.242242720000 1.000000000000 C12 C -0.199559290000 0.836284130000 0.533502540000 1.000000000000 C13 C 0.033959120000 0.756651510000 0.386534820000 1.000000000000 C14 C -0.598946940000 0.660114530000 0.522998780000 1.000000000000 C15 C -0.420737360000 0.569665540000 0.384546110000 1.000000000000 C16 C 0.044960640000 0.856734100000 0.466754960000 1.000000000000 C17 C 0.163563380000 0.815423580000 0.391490990000 1.000000000000 C18 C -0.327739460000 0.777928700000 0.528536760000 1.000000000000 C19 C -0.210709440000 0.735753840000 0.452776680000 1.000000000000 C20 C -0.353666960000 0.674742440000 0.450461520000 1.000000000000 C21 C -0.263438260000 0.627584860000 0.378978290000 1.000000000000 N1 N -0.030822740000 0.638119130000 0.306765960000 1.000000000000 H1 H 0.519970020000 0.979098150000 0.406642980000 1.000000000000 H2 H 0.726900180000 0.907665450000 0.275918470000 1.000000000000 H3 H -0.014800620000 0.503953610000 0.187109140000 1.000000000000 H4 H 0.088891610000 0.947282280000 0.527585540000 1.000000000000 H5 H 0.502881740000 0.804254520000 0.265938210000 1.000000000000 H6 H -0.446224140000 0.480983920000 0.318026760000 1.000000000000 H7 H -0.935782000000 0.593472190000 0.583522090000 1.000000000000 H8 H -0.894870100000 0.689857080000 0.650372980000 1.000000000000 H9 H -0.780647870000 0.513642980000 0.462168950000 1.000000000000 H10 H -0.659996440000 0.792334580000 0.655244160000 1.000000000000 H11 H 0.237692920000 0.607008210000 0.186533820000 1.000000000000 H12 H -0.293225660000 0.866667690000 0.591265590000 1.000000000000 H13 H 0.126584580000 0.726412470000 0.329328600000 1.000000000000 #END data_mol4_opt_33-QR-33-279-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2073 _cell_length_b 22.9542 _cell_length_c 5.1865 _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 0.573710940000 0.547256200000 0.827366870000 1.000000000000 C2 C 0.572510570000 0.587696790000 0.619661510000 1.000000000000 C3 C 1.111948680000 0.767940490000 0.028341080000 1.000000000000 C4 C 0.669496940000 0.534635760000 0.952639940000 1.000000000000 C5 C 0.667164390000 0.614498200000 0.542445570000 1.000000000000 C6 C 1.202028200000 0.752103350000 0.170493660000 1.000000000000 C7 C 1.270739750000 0.655535340000 0.717216960000 1.000000000000 C8 C 1.161635240000 0.589870890000 0.985029760000 1.000000000000 C9 C 1.283567510000 0.694642750000 0.523019910000 1.000000000000 C10 C 1.066344710000 0.564332080000 1.054454440000 1.000000000000 C11 C 1.010943880000 0.742470380000 0.093930020000 1.000000000000 C12 C 0.869757070000 0.550588050000 0.998440730000 1.000000000000 C13 C 0.866434740000 0.629694960000 0.590606650000 1.000000000000 C14 C 1.166450220000 0.630889660000 0.776517290000 1.000000000000 C15 C 1.191348620000 0.711664370000 0.373987040000 1.000000000000 C16 C 0.769557330000 0.561759660000 0.877298490000 1.000000000000 C17 C 0.768692340000 0.602540980000 0.667908290000 1.000000000000 C18 C 0.966658370000 0.577608990000 0.921670170000 1.000000000000 C19 C 0.967073380000 0.618806800000 0.710036610000 1.000000000000 C20 C 1.071323950000 0.646121960000 0.635871010000 1.000000000000 C21 C 1.085163040000 0.687945700000 0.427384770000 1.000000000000 N1 N 0.997964230000 0.704660800000 0.282444250000 1.000000000000 H1 H 0.497961120000 0.526439960000 0.885976190000 1.000000000000 H2 H 0.495860660000 0.597151490000 0.522683560000 1.000000000000 H3 H 1.117384680000 0.798825760000 -0.129042270000 1.000000000000 H4 H 0.670619300000 0.503804890000 1.111229880000 1.000000000000 H5 H 0.666523890000 0.645352450000 0.384021250000 1.000000000000 H6 H 1.282286250000 0.770186230000 0.129296370000 1.000000000000 H7 H 1.340446260000 0.642100490000 0.832457240000 1.000000000000 H8 H 1.237086370000 0.579810080000 1.086062350000 1.000000000000 H9 H 1.363151300000 0.713174700000 0.479077580000 1.000000000000 H10 H 1.063598900000 0.533342150000 1.212251190000 1.000000000000 H11 H 0.937529530000 0.753788060000 -0.013902230000 1.000000000000 H12 H 0.872559020000 0.519939430000 1.157772090000 1.000000000000 H13 H 0.863855510000 0.660140590000 0.432691130000 1.000000000000 #END data_mol4_opt_4-QR-4-626-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.983 _cell_length_b 3.9071 _cell_length_c 11.8633 _cell_angle_alpha 90.0 _cell_angle_beta 107.4723 _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 0.847095130000 0.475774480000 0.990800360000 1.000000000000 C2 C 0.761336780000 0.609213300000 0.938997950000 1.000000000000 C3 C 0.483264810000 0.630148700000 0.219201520000 1.000000000000 C4 C 0.892709940000 0.334320750000 0.921479190000 1.000000000000 C5 C 0.723348120000 0.597782650000 0.819142390000 1.000000000000 C6 C 0.535862720000 0.485609380000 0.159495530000 1.000000000000 C7 C 0.756580790000 0.101352940000 0.224860610000 1.000000000000 C8 C 0.874184890000 0.001192390000 0.408543690000 1.000000000000 C9 C 0.675699470000 0.214962640000 0.162070670000 1.000000000000 C10 C 0.909077180000 0.017080790000 0.527250800000 1.000000000000 C11 C 0.516927010000 0.652288830000 0.342948690000 1.000000000000 C12 C 0.898720460000 0.177164650000 0.721230530000 1.000000000000 C13 C 0.730475880000 0.438874730000 0.620703890000 1.000000000000 C14 C 0.787854230000 0.129628030000 0.350473740000 1.000000000000 C15 C 0.620347950000 0.365805510000 0.222184150000 1.000000000000 C16 C 0.855139680000 0.318324160000 0.796365030000 1.000000000000 C17 C 0.768677200000 0.452470190000 0.743805310000 1.000000000000 C18 C 0.860758560000 0.164152860000 0.599084810000 1.000000000000 C19 C 0.773368930000 0.297987330000 0.544765900000 1.000000000000 C20 C 0.736059890000 0.278051560000 0.415610550000 1.000000000000 C21 C 0.649300160000 0.399109530000 0.348287110000 1.000000000000 N1 N 0.595375740000 0.543461380000 0.404255220000 1.000000000000 H1 H 0.876175910000 0.487008060000 1.085895490000 1.000000000000 H2 H 0.726188080000 0.720290440000 0.995310620000 1.000000000000 H3 H 0.418123370000 0.724407540000 0.173742910000 1.000000000000 H4 H 0.958166310000 0.232413200000 0.960794380000 1.000000000000 H5 H 0.657931010000 0.699255300000 0.779363410000 1.000000000000 H6 H 0.513637280000 0.460931090000 0.063976810000 1.000000000000 H7 H 0.799518430000 -0.014640410000 0.180141850000 1.000000000000 H8 H 0.910933770000 -0.109992500000 0.354223410000 1.000000000000 H9 H 0.652384710000 0.192450420000 0.066567430000 1.000000000000 H10 H 0.974379220000 -0.080994950000 0.570301750000 1.000000000000 H11 H 0.477384890000 0.764851430000 0.393678870000 1.000000000000 H12 H 0.964321030000 0.074316270000 0.758847310000 1.000000000000 H13 H 0.665425120000 0.540911970000 0.583170320000 1.000000000000 #END data_mol4_opt_19-QR-19-820-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.6711 _cell_length_b 4.8006 _cell_length_c 34.1675 _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 0.369349770000 0.826077540000 0.009648740000 1.000000000000 C2 C 0.475186680000 1.024009090000 -0.005763680000 1.000000000000 C3 C 1.049557150000 2.077145860000 0.123549860000 1.000000000000 C4 C 0.353257940000 0.794187670000 0.049245610000 1.000000000000 C5 C 0.562294440000 1.185077800000 0.018820530000 1.000000000000 C6 C 1.021787530000 2.027564550000 0.162490930000 1.000000000000 C7 C 0.775761900000 1.575252350000 0.223824090000 1.000000000000 C8 C 0.583689050000 1.219057980000 0.208412800000 1.000000000000 C9 C 0.881809920000 1.771110720000 0.213892430000 1.000000000000 C10 C 0.500291380000 1.064011200000 0.183075240000 1.000000000000 C11 C 0.965249850000 1.920642110000 0.096111340000 1.000000000000 C12 C 0.430338550000 0.935108850000 0.116385170000 1.000000000000 C13 C 0.637703710000 1.322012640000 0.085828080000 1.000000000000 C14 C 0.693027160000 1.421762220000 0.194883340000 1.000000000000 C15 C 0.912009420000 1.825812970000 0.173763820000 1.000000000000 C16 C 0.442116390000 0.958527700000 0.075687370000 1.000000000000 C17 C 0.548991300000 1.158240070000 0.060262150000 1.000000000000 C18 C 0.518341000000 1.097953270000 0.141715900000 1.000000000000 C19 C 0.627045410000 1.300138650000 0.126549680000 1.000000000000 C20 C 0.717425750000 1.466744990000 0.154419380000 1.000000000000 C21 C 0.831345570000 1.676273530000 0.143790980000 1.000000000000 N1 N 0.861995440000 1.731066060000 0.105568140000 1.000000000000 H1 H 0.301269160000 0.700276800000 -0.010256800000 1.000000000000 H2 H 0.486390100000 1.046368910000 -0.037212980000 1.000000000000 H3 H 1.133050700000 2.230389490000 0.113934290000 1.000000000000 H4 H 0.272546940000 0.643351090000 0.061077540000 1.000000000000 H5 H 0.643163380000 1.336180590000 0.007154460000 1.000000000000 H6 H 1.083186530000 2.141355240000 0.185085220000 1.000000000000 H7 H 0.751620700000 1.531126410000 0.254348520000 1.000000000000 H8 H 0.569737020000 1.193295100000 0.239748650000 1.000000000000 H9 H 0.944277790000 1.886893070000 0.236073450000 1.000000000000 H10 H 0.418010330000 0.911155970000 0.193604620000 1.000000000000 H11 H 0.983775880000 1.953259780000 0.064956640000 1.000000000000 H12 H 0.350066650000 0.785672180000 0.128797320000 1.000000000000 H13 H 0.717352440000 1.470516000000 0.073585970000 1.000000000000 #END data_mol4_opt_33-QR-33-2514-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.2584 _cell_length_b 27.2991 _cell_length_c 5.1197 _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 0.184126300000 0.088363630000 0.229302970000 1.000000000000 C2 C 0.161161250000 0.050162280000 0.046138970000 1.000000000000 C3 C -0.429579230000 0.042298040000 -1.077889250000 1.000000000000 C4 C 0.105431460000 0.128840110000 0.234268360000 1.000000000000 C5 C 0.060052700000 0.053408730000 -0.127502130000 1.000000000000 C6 C -0.501929000000 0.084318880000 -1.051567700000 1.000000000000 C7 C -0.507917560000 0.195787640000 -0.642130460000 1.000000000000 C8 C -0.370850870000 0.224635150000 -0.283145160000 1.000000000000 C9 C -0.542330290000 0.162900010000 -0.828880970000 1.000000000000 C10 C -0.269758580000 0.219961050000 -0.115724780000 1.000000000000 C11 C -0.323409270000 0.035857670000 -0.907532940000 1.000000000000 C12 C -0.084364520000 0.173879750000 0.052693440000 1.000000000000 C13 C -0.128250270000 0.098806370000 -0.305888390000 1.000000000000 C14 C -0.399283800000 0.187593440000 -0.473714380000 1.000000000000 C15 C -0.468853020000 0.119162740000 -0.858935690000 1.000000000000 C16 C -0.000751510000 0.133408820000 0.056292440000 1.000000000000 C17 C -0.024194180000 0.094979810000 -0.128741500000 1.000000000000 C18 C -0.187651390000 0.177602080000 -0.123045420000 1.000000000000 C19 C -0.212332740000 0.139111010000 -0.311499380000 1.000000000000 C20 C -0.322313060000 0.144724770000 -0.493085020000 1.000000000000 C21 C -0.359071590000 0.109536180000 -0.693657970000 1.000000000000 N1 N -0.289815240000 0.067548720000 -0.725654000000 1.000000000000 H1 H 0.264656750000 0.085176780000 0.365436020000 1.000000000000 H2 H 0.224522800000 0.018373410000 0.045068310000 1.000000000000 H3 H -0.452350700000 0.014857340000 -1.223739980000 1.000000000000 H4 H 0.122733890000 0.158032410000 0.373892500000 1.000000000000 H5 H 0.042306250000 0.024337560000 -0.267514120000 1.000000000000 H6 H -0.584990230000 0.091446770000 -1.177233710000 1.000000000000 H7 H -0.563063800000 0.229360600000 -0.617115150000 1.000000000000 H8 H -0.433071560000 0.256735210000 -0.277129950000 1.000000000000 H9 H -0.625048340000 0.169404700000 -0.956237100000 1.000000000000 H10 H -0.249027570000 0.248195160000 0.027494120000 1.000000000000 H11 H -0.263479880000 0.003091520000 -0.921860640000 1.000000000000 H12 H -0.068788180000 0.203440780000 0.191116470000 1.000000000000 H13 H -0.143947440000 0.069516110000 -0.443299250000 1.000000000000 #END data_mol4_opt_14-QR-14-5207-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.5683 _cell_length_b 3.9894 _cell_length_c 25.2265 _cell_angle_alpha 90.0 _cell_angle_beta 115.6477 _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 0.334055650000 0.737623160000 0.721420520000 1.000000000000 C2 C 0.405320990000 0.910902780000 0.769700890000 1.000000000000 C3 C 0.388703060000 1.370113340000 1.088467610000 1.000000000000 C4 C 0.252665900000 0.629163480000 0.724159390000 1.000000000000 C5 C 0.393390780000 0.971326350000 0.819518070000 1.000000000000 C6 C 0.303933010000 1.252141840000 1.085566750000 1.000000000000 C7 C 0.090011340000 0.802993140000 0.980963430000 1.000000000000 C8 C 0.042844240000 0.585154180000 0.881680690000 1.000000000000 C9 C 0.150969540000 0.962060580000 1.030653920000 1.000000000000 C10 C 0.057671530000 0.530260590000 0.833423670000 1.000000000000 C11 C 0.407148410000 1.318802730000 1.039202350000 1.000000000000 C12 C 0.156156800000 0.583229570000 0.780568600000 1.000000000000 C13 C 0.296462810000 0.922522130000 0.874992480000 1.000000000000 C14 C 0.111927010000 0.757075990000 0.932071940000 1.000000000000 C15 C 0.238957370000 1.086434880000 1.034480900000 1.000000000000 C16 C 0.237914140000 0.687905390000 0.775354740000 1.000000000000 C17 C 0.309615610000 0.862411270000 0.824133680000 1.000000000000 C18 C 0.143169140000 0.643343700000 0.831042810000 1.000000000000 C19 C 0.215102770000 0.818676850000 0.880724120000 1.000000000000 C20 C 0.198249160000 0.875727110000 0.933019740000 1.000000000000 C21 C 0.263651220000 1.045565070000 0.986339880000 1.000000000000 N1 N 0.348205460000 1.165612780000 0.990852760000 1.000000000000 H1 H 0.344689490000 0.691978780000 0.682302170000 1.000000000000 H2 H 0.469336560000 0.994937030000 0.766741520000 1.000000000000 H3 H 0.440093110000 1.498165000000 1.127019630000 1.000000000000 H4 H 0.198171090000 0.496967570000 0.687370910000 1.000000000000 H5 H 0.447634140000 1.103342600000 0.856428070000 1.000000000000 H6 H 0.285553510000 1.283686810000 1.122147110000 1.000000000000 H7 H 0.022615450000 0.706478010000 0.977445670000 1.000000000000 H8 H -0.022040590000 0.499625660000 0.883385150000 1.000000000000 H9 H 0.133797560000 0.995901780000 1.067650590000 1.000000000000 H10 H 0.005023700000 0.399792350000 0.795572650000 1.000000000000 H11 H 0.473500250000 1.408138090000 1.039680080000 1.000000000000 H12 H 0.100740730000 0.450999840000 0.744203840000 1.000000000000 H13 H 0.351310290000 1.053814970000 0.911113430000 1.000000000000 #END data_mol4_opt_14-QR-14-659-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.3949 _cell_length_b 4.8013 _cell_length_c 19.9163 _cell_angle_alpha 90.0 _cell_angle_beta 66.4003 _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 0.350882570000 0.119306550000 0.270677680000 1.000000000000 C2 C 0.417966480000 -0.064304520000 0.224517230000 1.000000000000 C3 C 0.371882750000 -1.165712940000 -0.083528510000 1.000000000000 C4 C 0.268984050000 0.126986590000 0.267625610000 1.000000000000 C5 C 0.401448900000 -0.235628850000 0.176450800000 1.000000000000 C6 C 0.287224200000 -1.140512330000 -0.080862080000 1.000000000000 C7 C 0.082432480000 -0.736538940000 0.019520270000 1.000000000000 C8 C 0.044206400000 -0.380672970000 0.115016720000 1.000000000000 C9 C 0.138984340000 -0.921316410000 -0.028215760000 1.000000000000 C10 C 0.063461140000 -0.214746110000 0.161525290000 1.000000000000 C11 C 0.394863040000 -0.997130790000 -0.036019870000 1.000000000000 C12 C 0.167033740000 -0.049849190000 0.212821820000 1.000000000000 C13 C 0.299138460000 -0.408485850000 0.122480000000 1.000000000000 C14 C 0.108860300000 -0.570004570000 0.066687200000 1.000000000000 C15 C 0.226801780000 -0.950814010000 -0.031718160000 1.000000000000 C16 C 0.249512990000 -0.048621160000 0.218224280000 1.000000000000 C17 C 0.316984460000 -0.233955030000 0.171574130000 1.000000000000 C18 C 0.149399540000 -0.223346200000 0.164127740000 1.000000000000 C19 C 0.216994960000 -0.411219860000 0.116540320000 1.000000000000 C20 C 0.195300520000 -0.589865540000 0.066030750000 1.000000000000 C21 C 0.255949350000 -0.787517920000 0.014742920000 1.000000000000 N1 N 0.340240750000 -0.818213310000 0.010513100000 1.000000000000 H1 H 0.365124100000 0.253531840000 0.308431590000 1.000000000000 H2 H 0.482454880000 -0.067513680000 0.227691430000 1.000000000000 H3 H 0.419836380000 -1.309174090000 -0.120623390000 1.000000000000 H4 H 0.217677920000 0.266856450000 0.302805950000 1.000000000000 H5 H 0.452491120000 -0.375855320000 0.141150580000 1.000000000000 H6 H 0.265460480000 -1.264644170000 -0.116167260000 1.000000000000 H7 H 0.015210400000 -0.711644100000 0.022741520000 1.000000000000 H8 H -0.020990150000 -0.374122210000 0.113175230000 1.000000000000 H9 H 0.118393400000 -1.047142970000 -0.063917440000 1.000000000000 H10 H 0.014129170000 -0.072161220000 0.197801890000 1.000000000000 H11 H 0.461284300000 -1.010424930000 -0.036397510000 1.000000000000 H12 H 0.114782300000 0.088301520000 0.247634750000 1.000000000000 H13 H 0.350848570000 -0.545833580000 0.087916750000 1.000000000000 #END data_mol4_opt_14-QR-14-1735-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.4585 _cell_length_b 16.8291 _cell_length_c 14.3687 _cell_angle_alpha 90.0 _cell_angle_beta 126.88699999999999 _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 0.871149730000 0.584035090000 0.493237890000 1.000000000000 C2 C 0.933136970000 0.618351390000 0.425844740000 1.000000000000 C3 C 0.071723920000 0.726784730000 -0.283537700000 1.000000000000 C4 C 0.652226460000 0.565007430000 0.442798710000 1.000000000000 C5 C 0.774566970000 0.632783350000 0.309678280000 1.000000000000 C6 C -0.140698970000 0.704415020000 -0.323924830000 1.000000000000 C7 C -0.428028860000 0.614229110000 -0.211547800000 1.000000000000 C8 C -0.296541590000 0.567935790000 -0.018852890000 1.000000000000 C9 C -0.396960950000 0.646805020000 -0.287386270000 1.000000000000 C10 C -0.134620800000 0.554884380000 0.095579030000 1.000000000000 C11 C 0.245674810000 0.714251810000 -0.164929690000 1.000000000000 C12 C 0.256694060000 0.560891680000 0.265895780000 1.000000000000 C13 C 0.380147440000 0.628358330000 0.134717400000 1.000000000000 C14 C -0.245996560000 0.602676860000 -0.091870450000 1.000000000000 C15 C -0.178414770000 0.670214580000 -0.247350880000 1.000000000000 C16 C 0.482804160000 0.579213350000 0.322046190000 1.000000000000 C17 C 0.544617820000 0.613831290000 0.253813270000 1.000000000000 C18 C 0.093720410000 0.575273270000 0.147687410000 1.000000000000 C19 C 0.153630540000 0.610387830000 0.077713350000 1.000000000000 C20 C -0.024187880000 0.624528930000 -0.046543780000 1.000000000000 C21 C 0.008939540000 0.659600050000 -0.127815100000 1.000000000000 N1 N 0.216648930000 0.682494730000 -0.091078770000 1.000000000000 H1 H 0.998971800000 0.573006280000 0.585140250000 1.000000000000 H2 H 1.107381280000 0.633040750000 0.467292940000 1.000000000000 H3 H 0.106262300000 0.753209470000 -0.340003840000 1.000000000000 H4 H 0.604516380000 0.538797160000 0.494031640000 1.000000000000 H5 H 0.821307000000 0.658976930000 0.258043200000 1.000000000000 H6 H -0.282070500000 0.712580900000 -0.414539710000 1.000000000000 H7 H -0.594003910000 0.596142060000 -0.240877080000 1.000000000000 H8 H -0.469469120000 0.552363480000 -0.058232940000 1.000000000000 H9 H -0.536258170000 0.655415070000 -0.378256150000 1.000000000000 H10 H -0.174621000000 0.528642910000 0.150050380000 1.000000000000 H11 H 0.416480320000 0.731169540000 -0.129339790000 1.000000000000 H12 H 0.205632070000 0.534520120000 0.315615000000 1.000000000000 H13 H 0.430403770000 0.654473330000 0.085194340000 1.000000000000 #END data_mol4_opt_2-QR-2-9780-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.6914 _cell_length_b 16.697 _cell_length_c 15.613 _cell_angle_alpha 99.5102 _cell_angle_beta 25.3964 _cell_angle_gamma 74.8756 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 0.509932300000 0.400169470000 0.355774100000 1.000000000000 C2 C 0.817843980000 0.196612930000 -0.083349260000 1.000000000000 C3 C 1.010631270000 -0.275283810000 -0.070215200000 1.000000000000 C4 C 0.203929490000 0.542296510000 0.843286980000 1.000000000000 C5 C 0.811983330000 0.140292470000 -0.023873060000 1.000000000000 C6 C 0.685779450000 -0.116700680000 0.442483400000 1.000000000000 C7 C -0.210275710000 0.434899960000 1.758811090000 1.000000000000 C8 C -0.467540030000 0.675082700000 2.066535640000 1.000000000000 C9 C 0.060597090000 0.246824330000 1.379232670000 1.000000000000 C10 C -0.449111640000 0.723395350000 1.988490620000 1.000000000000 C11 C 1.041909090000 -0.231852180000 -0.169597490000 1.000000000000 C12 C -0.117202140000 0.628053050000 1.408987680000 1.000000000000 C13 C 0.488877390000 0.227919240000 0.543793350000 1.000000000000 C14 C -0.165568070000 0.471510230000 1.638533550000 1.000000000000 C15 C 0.398149760000 0.081216500000 0.847481580000 1.000000000000 C16 C 0.188433500000 0.488938660000 0.919440590000 1.000000000000 C17 C 0.498450720000 0.283759460000 0.477445680000 1.000000000000 C18 C -0.126605780000 0.572665510000 1.474774840000 1.000000000000 C19 C 0.185368810000 0.365300360000 1.030357530000 1.000000000000 C20 C 0.162981150000 0.313810820000 1.118412120000 1.000000000000 C21 C 0.453951390000 0.111674530000 0.710396450000 1.000000000000 N1 N 0.779305440000 -0.049083720000 0.198496580000 1.000000000000 H1 H 0.519306260000 0.442137800000 0.301524620000 1.000000000000 H2 H 1.057901360000 0.086070940000 -0.466624610000 1.000000000000 H3 H 1.236720140000 -0.428986300000 -0.390218470000 1.000000000000 H4 H -0.031463480000 0.697790290000 1.179138250000 1.000000000000 H5 H 1.046528080000 -0.014946520000 -0.358263160000 1.000000000000 H6 H 0.644850820000 -0.140552990000 0.544304640000 1.000000000000 H7 H -0.469151800000 0.562527210000 2.165944890000 1.000000000000 H8 H -0.712558420000 0.789814510000 2.456833870000 1.000000000000 H9 H 0.024576700000 0.220142370000 1.473693130000 1.000000000000 H10 H -0.678684570000 0.877554250000 2.314262500000 1.000000000000 H11 H 1.294861750000 -0.353275490000 -0.570680650000 1.000000000000 H12 H -0.355991110000 0.784780170000 1.750798270000 1.000000000000 H13 H 0.725227530000 0.072687440000 0.205659540000 1.000000000000 #END data_mol4_opt_19-QR-19-5645-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.7351 _cell_length_b 27.2591 _cell_length_c 4.4811 _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 0.298957460000 0.920519260000 0.069120140000 1.000000000000 C2 C 0.270585920000 0.878699860000 -0.105469030000 1.000000000000 C3 C -0.371994210000 0.748269860000 -0.243625890000 1.000000000000 C4 C 0.217603020000 0.943452880000 0.237756530000 1.000000000000 C5 C 0.161534860000 0.860869750000 -0.107022170000 1.000000000000 C6 C -0.445213380000 0.774105530000 -0.063617710000 1.000000000000 C7 C -0.438840600000 0.881181420000 0.441961700000 1.000000000000 C8 C -0.287685640000 0.937621860000 0.593590720000 1.000000000000 C9 C -0.479717090000 0.842093220000 0.287448100000 1.000000000000 C10 C -0.179044090000 0.954043700000 0.587959270000 1.000000000000 C11 C -0.257986840000 0.764034940000 -0.256238400000 1.000000000000 C12 C 0.016677380000 0.947772970000 0.409647320000 1.000000000000 C13 C -0.037989330000 0.865827790000 0.065955220000 1.000000000000 C14 C -0.322328020000 0.895756760000 0.421901860000 1.000000000000 C15 C -0.405287170000 0.814838210000 0.100397420000 1.000000000000 C16 C 0.103214590000 0.925854620000 0.241399800000 1.000000000000 C17 C 0.074262360000 0.883711950000 0.065584330000 1.000000000000 C18 C -0.094644680000 0.929955640000 0.410001960000 1.000000000000 C19 C -0.125200880000 0.887475730000 0.232921890000 1.000000000000 C20 C -0.243739290000 0.870092400000 0.240210500000 1.000000000000 C21 C -0.287654180000 0.828263250000 0.074146670000 1.000000000000 N1 N -0.217810930000 0.801815510000 -0.106306260000 1.000000000000 H1 H 0.385772680000 0.934138560000 0.067711300000 1.000000000000 H2 H 0.336154710000 0.861011030000 -0.237688570000 1.000000000000 H3 H -0.399939220000 0.716867890000 -0.372412310000 1.000000000000 H4 H 0.239047480000 0.975361170000 0.371226770000 1.000000000000 H5 H 0.139615800000 0.828986380000 -0.240037990000 1.000000000000 H6 H -0.534241300000 0.763796230000 -0.044488390000 1.000000000000 H7 H -0.494717140000 0.902355100000 0.585432750000 1.000000000000 H8 H -0.351511960000 0.955886410000 0.728850020000 1.000000000000 H9 H -0.568437090000 0.831250190000 0.303826250000 1.000000000000 H10 H -0.153744130000 0.985752240000 0.718408340000 1.000000000000 H11 H -0.197164810000 0.744612890000 -0.396261880000 1.000000000000 H12 H 0.036460280000 0.979694040000 0.545015730000 1.000000000000 H13 H -0.057811680000 0.834149420000 -0.068018750000 1.000000000000 #END data_mol4_opt_14-QR-14-7013-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.3911 _cell_length_b 22.4218 _cell_length_c 16.0066 _cell_angle_alpha 90.0 _cell_angle_beta 14.7888 _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 0.445795030000 0.628251000000 0.371672830000 1.000000000000 C2 C 0.233881300000 0.639200320000 0.498310320000 1.000000000000 C3 C -1.003091240000 0.937771150000 1.572974090000 1.000000000000 C4 C 0.460520840000 0.668427700000 0.422256930000 1.000000000000 C5 C 0.042015250000 0.690071060000 0.672361810000 1.000000000000 C6 C -0.968778480000 0.974105630000 1.609597280000 1.000000000000 C7 C -0.499110820000 0.977327980000 1.372941890000 1.000000000000 C8 C -0.095276400000 0.908735470000 1.062804070000 1.000000000000 C9 C -0.711359620000 0.994482660000 1.507746310000 1.000000000000 C10 C 0.090387190000 0.858006390000 0.891774820000 1.000000000000 C11 C -0.814723400000 0.884439910000 1.396819380000 1.000000000000 C12 C 0.268721920000 0.764419170000 0.661993980000 1.000000000000 C13 C -0.145193220000 0.785465270000 0.908430480000 1.000000000000 C14 C -0.313307510000 0.922729420000 1.196294330000 1.000000000000 C15 C -0.750797970000 0.957464860000 1.473056670000 1.000000000000 C16 C 0.264037030000 0.721852520000 0.602472210000 1.000000000000 C17 C 0.050166760000 0.733064190000 0.730442320000 1.000000000000 C18 C 0.074476800000 0.816367700000 0.838918700000 1.000000000000 C19 C -0.142181750000 0.828355910000 0.969049330000 1.000000000000 C20 C -0.341879520000 0.883789360000 1.153628680000 1.000000000000 C21 C -0.568849820000 0.902260170000 1.297564260000 1.000000000000 N1 N -0.609317480000 0.867501080000 1.266387890000 1.000000000000 H1 H 0.596012760000 0.587715770000 0.234400930000 1.000000000000 H2 H 0.225487490000 0.606869240000 0.455784180000 1.000000000000 H3 H -1.168084400000 0.949256710000 1.674592510000 1.000000000000 H4 H 0.621956050000 0.660166200000 0.325950590000 1.000000000000 H5 H -0.119800530000 0.698560960000 0.769189170000 1.000000000000 H6 H -1.107114070000 1.015878420000 1.742714840000 1.000000000000 H7 H -0.466280460000 1.005172820000 1.397240550000 1.000000000000 H8 H -0.083218610000 0.940210510000 1.102958580000 1.000000000000 H9 H -0.851690420000 1.036076610000 1.641638200000 1.000000000000 H10 H 0.254659920000 0.847865280000 0.791645770000 1.000000000000 H11 H -0.834322380000 0.854384520000 1.361905200000 1.000000000000 H12 H 0.428234560000 0.756928460000 0.568090140000 1.000000000000 H13 H -0.303782010000 0.792981280000 1.001996350000 1.000000000000 #END data_mol4_opt_15-QR-15-5584-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.8376 _cell_length_b 4.9819 _cell_length_c 18.4159 _cell_angle_alpha 90.0 _cell_angle_beta 78.464 _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 0.141196630000 0.930550730000 0.622716120000 1.000000000000 C2 C 0.097928510000 0.871173250000 0.619408630000 1.000000000000 C3 C 0.014807810000 -0.276707100000 0.348450660000 1.000000000000 C4 C 0.174157640000 0.795434480000 0.578603990000 1.000000000000 C5 C 0.088714000000 0.678092080000 0.572060160000 1.000000000000 C6 C 0.050544080000 -0.395533490000 0.306764890000 1.000000000000 C7 C 0.168448470000 -0.354806650000 0.282206250000 1.000000000000 C8 C 0.216173800000 -0.079050370000 0.339989350000 1.000000000000 C9 C 0.129177430000 -0.435967130000 0.272706750000 1.000000000000 C10 C 0.223796490000 0.112631100000 0.387651780000 1.000000000000 C11 C 0.021209530000 -0.075852550000 0.398790530000 1.000000000000 C12 C 0.198097490000 0.449060240000 0.482242650000 1.000000000000 C13 C 0.113143170000 0.333972810000 0.476366280000 1.000000000000 C14 C 0.173304690000 -0.149906110000 0.334019690000 1.000000000000 C15 C 0.091813480000 -0.315195640000 0.315213870000 1.000000000000 C16 C 0.165715350000 0.593212540000 0.528652180000 1.000000000000 C17 C 0.122133450000 0.532693630000 0.525175530000 1.000000000000 C18 C 0.189126320000 0.252106800000 0.433788850000 1.000000000000 C19 C 0.145244110000 0.188386440000 0.429799800000 1.000000000000 C20 C 0.137388790000 -0.021148940000 0.377919240000 1.000000000000 C21 C 0.095302240000 -0.108623760000 0.367829440000 1.000000000000 N1 N 0.059204010000 0.004166240000 0.408085430000 1.000000000000 H1 H 0.147904540000 1.084139670000 0.660540280000 1.000000000000 H2 H 0.072234220000 0.980256740000 0.654774070000 1.000000000000 H3 H -0.017297470000 -0.333817240000 0.343319820000 1.000000000000 H4 H 0.207200420000 0.840428930000 0.581011710000 1.000000000000 H5 H 0.055742040000 0.632275160000 0.569425100000 1.000000000000 H6 H 0.047736280000 -0.551925060000 0.266987600000 1.000000000000 H7 H 0.197255000000 -0.445410060000 0.250176600000 1.000000000000 H8 H 0.242487820000 -0.184340540000 0.305002170000 1.000000000000 H9 H 0.125751840000 -0.591964620000 0.233208300000 1.000000000000 H10 H 0.256327710000 0.164560940000 0.391783260000 1.000000000000 H11 H -0.006238730000 0.023338080000 0.432932800000 1.000000000000 H12 H 0.231367050000 0.491409770000 0.483750230000 1.000000000000 H13 H 0.080165230000 0.291702430000 0.474738750000 1.000000000000 #END data_mol4_opt_14-QR-14-3409-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.1436 _cell_length_b 4.0802 _cell_length_c 21.5595 _cell_angle_alpha 90.0 _cell_angle_beta 61.5336 _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 0.528035790000 0.989773720000 0.817539330000 1.000000000000 C2 C 0.500269350000 0.835516430000 0.884145950000 1.000000000000 C3 C 0.758025330000 0.769394540000 1.118149030000 1.000000000000 C4 C 0.603889590000 1.146302610000 0.785244100000 1.000000000000 C5 C 0.549075000000 0.841726480000 0.916785460000 1.000000000000 C6 C 0.832799960000 0.930660450000 1.080186110000 1.000000000000 C7 C 0.947256300000 1.371706020000 0.910801410000 1.000000000000 C8 C 0.914319670000 1.495803490000 0.815802270000 1.000000000000 C9 C 0.929820370000 1.238939540000 0.974108690000 1.000000000000 C10 C 0.864041820000 1.484313030000 0.785560270000 1.000000000000 C11 C 0.703704760000 0.751120910000 1.088673050000 1.000000000000 C12 C 0.734401180000 1.313364130000 0.787159570000 1.000000000000 C13 C 0.679218740000 1.010725130000 0.917811650000 1.000000000000 C14 C 0.890076060000 1.346581360000 0.883073500000 1.000000000000 C15 C 0.852856810000 1.070639890000 1.014134080000 1.000000000000 C16 C 0.656307450000 1.157412240000 0.817735160000 1.000000000000 C17 C 0.628519970000 1.002283690000 0.884902050000 1.000000000000 C18 C 0.784672020000 1.321263530000 0.819850400000 1.000000000000 C19 C 0.757326060000 1.166229990000 0.887792080000 1.000000000000 C20 C 0.812468370000 1.181493450000 0.920224670000 1.000000000000 C21 C 0.793732700000 1.039846540000 0.988147130000 1.000000000000 N1 N 0.720378380000 0.878562030000 1.027237370000 1.000000000000 H1 H 0.488566550000 0.982400760000 0.792444340000 1.000000000000 H2 H 0.439992730000 0.712702080000 0.908938030000 1.000000000000 H3 H 0.740743350000 0.659451050000 1.168988460000 1.000000000000 H4 H 0.625225560000 1.264114280000 0.734410920000 1.000000000000 H5 H 0.528058820000 0.724378490000 0.967604250000 1.000000000000 H6 H 0.877375850000 0.953356120000 1.100094530000 1.000000000000 H7 H 1.005746740000 1.501144730000 0.879697500000 1.000000000000 H8 H 0.974494320000 1.619147740000 0.789704680000 1.000000000000 H9 H 0.973618600000 1.259176000000 0.994841720000 1.000000000000 H10 H 0.882926610000 1.598134740000 0.734708600000 1.000000000000 H11 H 0.643799690000 0.625725820000 1.117030220000 1.000000000000 H12 H 0.756919220000 1.432252490000 0.736261640000 1.000000000000 H13 H 0.657039330000 0.892802150000 0.968286550000 1.000000000000 #END data_mol4_opt_19-QR-19-6624-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2643 _cell_length_b 21.5963 _cell_length_c 5.3983 _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 0.431426650000 0.080580560000 0.513030820000 1.000000000000 C2 C 0.380577900000 0.048583080000 0.712198740000 1.000000000000 C3 C -0.278806540000 0.064791330000 1.099278980000 1.000000000000 C4 C 0.371796320000 0.118792070000 0.362826970000 1.000000000000 C5 C 0.271343530000 0.055605680000 0.756118380000 1.000000000000 C6 C -0.329178290000 0.104711050000 0.937785660000 1.000000000000 C7 C -0.258466580000 0.202564170000 0.399636230000 1.000000000000 C8 C -0.087883410000 0.221866630000 0.178543100000 1.000000000000 C9 C -0.319048190000 0.175279730000 0.579766600000 1.000000000000 C10 C 0.020094490000 0.213465720000 0.141578740000 1.000000000000 C11 C -0.166373900000 0.054675950000 1.067897350000 1.000000000000 C12 C 0.192982450000 0.165673090000 0.256038980000 1.000000000000 C13 C 0.094144920000 0.102593470000 0.646718180000 1.000000000000 C14 C -0.144488920000 0.190834470000 0.375321210000 1.000000000000 C15 C -0.268417870000 0.133917290000 0.748928650000 1.000000000000 C16 C 0.257885990000 0.127183380000 0.403316990000 1.000000000000 C17 C 0.206311680000 0.094985020000 0.603874660000 1.000000000000 C18 C 0.081710810000 0.173220350000 0.298931040000 1.000000000000 C19 C 0.028447670000 0.140873530000 0.500530620000 1.000000000000 C20 C -0.089100580000 0.150245720000 0.538189930000 1.000000000000 C21 C -0.154120700000 0.120910610000 0.730895070000 1.000000000000 N1 N -0.107171580000 0.081129900000 0.894053720000 1.000000000000 H1 H 0.518042840000 0.074476800000 0.480970070000 1.000000000000 H2 H 0.429116160000 0.018503210000 0.829244710000 1.000000000000 H3 H -0.323096860000 0.041627590000 1.246077090000 1.000000000000 H4 H 0.410415010000 0.143271280000 0.210773490000 1.000000000000 H5 H 0.232310490000 0.031246350000 0.907845690000 1.000000000000 H6 H -0.415773050000 0.114411070000 0.952186440000 1.000000000000 H7 H -0.296058290000 0.234204300000 0.269049010000 1.000000000000 H8 H -0.134432310000 0.252439420000 0.059294720000 1.000000000000 H9 H -0.405687660000 0.184424590000 0.596992940000 1.000000000000 H10 H 0.062108070000 0.237108990000 -0.007851660000 1.000000000000 H11 H -0.123302630000 0.023360740000 1.191751170000 1.000000000000 H12 H 0.230132820000 0.190639520000 0.103206950000 1.000000000000 H13 H 0.057114760000 0.077903190000 0.798303660000 1.000000000000 #END data_mol4_opt_4-QR-4-2616-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.9569 _cell_length_b 4.3814 _cell_length_c 12.335 _cell_angle_alpha 90.0 _cell_angle_beta 56.9714 _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 0.282576890000 0.701363840000 0.267669600000 1.000000000000 C2 C 0.201415730000 0.858348120000 0.275557780000 1.000000000000 C3 C 0.040197030000 0.789992270000 -0.265106920000 1.000000000000 C4 C 0.343745340000 0.518074540000 0.163940610000 1.000000000000 C5 C 0.183466490000 0.828030510000 0.179486870000 1.000000000000 C6 C 0.107188920000 0.602834340000 -0.364206000000 1.000000000000 C7 C 0.329188030000 0.136299890000 -0.454943200000 1.000000000000 C8 C 0.419608670000 0.037819720000 -0.350087470000 1.000000000000 C9 C 0.255112550000 0.268172430000 -0.461670510000 1.000000000000 C10 C 0.434443480000 0.073778210000 -0.252927360000 1.000000000000 C11 C 0.052800550000 0.834273170000 -0.161901080000 1.000000000000 C12 C 0.387342890000 0.297512290000 -0.046123360000 1.000000000000 C13 C 0.227863080000 0.605861860000 -0.029453950000 1.000000000000 C14 C 0.338916690000 0.188371370000 -0.348118720000 1.000000000000 C15 C 0.185158830000 0.462950190000 -0.360226800000 1.000000000000 C16 C 0.327221390000 0.481396280000 0.062161960000 1.000000000000 C17 C 0.245447250000 0.639199650000 0.069784180000 1.000000000000 C18 C 0.369855260000 0.264890470000 -0.144576110000 1.000000000000 C19 C 0.287376720000 0.422388150000 -0.138038200000 1.000000000000 C20 C 0.271853150000 0.380490360000 -0.244121240000 1.000000000000 C21 C 0.192341460000 0.521255100000 -0.251247800000 1.000000000000 N1 N 0.124633280000 0.707716140000 -0.155035750000 1.000000000000 H1 H 0.295698750000 0.728060990000 0.344645490000 1.000000000000 H2 H 0.153742270000 1.002542030000 0.358465040000 1.000000000000 H3 H -0.020467050000 0.900631090000 -0.265204620000 1.000000000000 H4 H 0.405740310000 0.398114300000 0.157682510000 1.000000000000 H5 H 0.121598160000 0.947400040000 0.185241850000 1.000000000000 H6 H 0.101433620000 0.559358920000 -0.446540730000 1.000000000000 H7 H 0.383076590000 -0.013147970000 -0.531644060000 1.000000000000 H8 H 0.468698250000 -0.106822650000 -0.432203820000 1.000000000000 H9 H 0.248200120000 0.227368390000 -0.543211730000 1.000000000000 H10 H 0.495626450000 -0.041253600000 -0.255294260000 1.000000000000 H11 H 0.001331640000 0.980689440000 -0.081370680000 1.000000000000 H12 H 0.449838920000 0.175956010000 -0.054270480000 1.000000000000 H13 H 0.165946320000 0.726351570000 -0.021629100000 1.000000000000 #END data_mol4_opt_14-QR-14-4855-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.0673 _cell_length_b 14.246 _cell_length_c 14.7822 _cell_angle_alpha 90.0 _cell_angle_beta 102.4691 _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 0.035073290000 0.402974290000 0.435523920000 1.000000000000 C2 C -0.138184310000 0.402299710000 0.365549110000 1.000000000000 C3 C -0.300324370000 0.655107590000 -0.155906730000 1.000000000000 C4 C 0.196682870000 0.448400560000 0.421144180000 1.000000000000 C5 C -0.145439710000 0.447077590000 0.282932570000 1.000000000000 C6 C -0.129982800000 0.698723600000 -0.161474800000 1.000000000000 C7 C 0.361287540000 0.733519570000 -0.017042430000 1.000000000000 C8 C 0.517779410000 0.682188410000 0.138970270000 1.000000000000 C9 C 0.208695060000 0.739012990000 -0.090589850000 1.000000000000 C10 C 0.518607790000 0.636902010000 0.219389910000 1.000000000000 C11 C -0.306178320000 0.607142990000 -0.073402380000 1.000000000000 C12 C 0.354792640000 0.543382550000 0.317486800000 1.000000000000 C13 C 0.014441410000 0.541399600000 0.180739430000 1.000000000000 C14 C 0.348231070000 0.683998650000 0.065275920000 1.000000000000 C15 C 0.031105370000 0.694497790000 -0.086133800000 1.000000000000 C16 C 0.194187090000 0.495761550000 0.335939360000 1.000000000000 C17 C 0.019802390000 0.495211270000 0.265204070000 1.000000000000 C18 C 0.349190680000 0.589256750000 0.233672230000 1.000000000000 C19 C 0.174137320000 0.589109320000 0.161487020000 1.000000000000 C20 C 0.175366570000 0.638345720000 0.074229140000 1.000000000000 C21 C 0.011986960000 0.644085270000 -0.004699200000 1.000000000000 N1 N -0.158884190000 0.601805700000 -0.001784790000 1.000000000000 H1 H 0.038210070000 0.367148910000 0.500552290000 1.000000000000 H2 H -0.264779220000 0.365943860000 0.378170750000 1.000000000000 H3 H -0.426511040000 0.656992760000 -0.212478200000 1.000000000000 H4 H 0.329044000000 0.449037070000 0.474440800000 1.000000000000 H5 H -0.277364510000 0.446664990000 0.229407120000 1.000000000000 H6 H -0.116209460000 0.736817330000 -0.223307110000 1.000000000000 H7 H 0.497822660000 0.767098940000 -0.019503330000 1.000000000000 H8 H 0.646232180000 0.718353660000 0.128302190000 1.000000000000 H9 H 0.219792180000 0.776781690000 -0.152953440000 1.000000000000 H10 H 0.647596800000 0.635891020000 0.274650090000 1.000000000000 H11 H -0.438290690000 0.571575610000 -0.066125270000 1.000000000000 H12 H 0.488497420000 0.544948400000 0.369986190000 1.000000000000 H13 H -0.118062310000 0.539991620000 0.128570060000 1.000000000000 #END data_mol4_opt_14-QR-14-5113-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.8296 _cell_length_b 7.3417 _cell_length_c 22.9178 _cell_angle_alpha 90.0 _cell_angle_beta 103.3197 _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 0.020337270000 0.458575900000 0.850622690000 1.000000000000 C2 C 0.084678960000 0.388588280000 0.803740730000 1.000000000000 C3 C -0.399380140000 0.170764420000 0.452136640000 1.000000000000 C4 C -0.135312040000 0.496467380000 0.840561490000 1.000000000000 C5 C -0.008291330000 0.358270810000 0.747962570000 1.000000000000 C6 C -0.553125140000 0.212322390000 0.447929740000 1.000000000000 C7 C -0.803058750000 0.388454380000 0.544233870000 1.000000000000 C8 C -0.750014980000 0.483202520000 0.649239630000 1.000000000000 C9 C -0.760047550000 0.323631890000 0.494936830000 1.000000000000 C10 C -0.653903750000 0.511446520000 0.703565890000 1.000000000000 C11 C -0.295084440000 0.197897290000 0.507882620000 1.000000000000 C12 C -0.395319170000 0.502502550000 0.770204180000 1.000000000000 C13 C -0.267796140000 0.365644590000 0.678607210000 1.000000000000 C14 C -0.692822310000 0.413609460000 0.599869620000 1.000000000000 C15 C -0.601590640000 0.279547150000 0.498398080000 1.000000000000 C16 C -0.235495020000 0.466480200000 0.783023130000 1.000000000000 C17 C -0.171055600000 0.395996280000 0.735632990000 1.000000000000 C18 C -0.491186730000 0.472151110000 0.713610560000 1.000000000000 C19 C -0.427641410000 0.401375350000 0.665260450000 1.000000000000 C20 C -0.533330450000 0.371877640000 0.606337150000 1.000000000000 C21 C -0.487237200000 0.302773810000 0.553449310000 1.000000000000 N1 N -0.336189100000 0.260213030000 0.555867530000 1.000000000000 H1 H 0.095703870000 0.481735280000 0.894530850000 1.000000000000 H2 H 0.208243570000 0.359385560000 0.812539360000 1.000000000000 H3 H -0.358425880000 0.119019200000 0.414258140000 1.000000000000 H4 H -0.184692070000 0.549833940000 0.876266360000 1.000000000000 H5 H 0.040446310000 0.304949560000 0.712102600000 1.000000000000 H6 H -0.639303100000 0.194507900000 0.406132470000 1.000000000000 H7 H -0.923616920000 0.422831670000 0.542231530000 1.000000000000 H8 H -0.873333640000 0.512857100000 0.641723310000 1.000000000000 H9 H -0.844565910000 0.304933560000 0.452786920000 1.000000000000 H10 H -0.698289390000 0.564243470000 0.740587890000 1.000000000000 H11 H -0.172210870000 0.166796520000 0.513148720000 1.000000000000 H12 H -0.446988150000 0.555697410000 0.805356000000 1.000000000000 H13 H -0.216829480000 0.312783410000 0.643671120000 1.000000000000 #END data_mol4_opt_29-QR-29-827-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.9443 _cell_length_b 9.7244 _cell_length_c 4.5936 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.320915920000 0.163308120000 0.473528390000 1.000000000000 C2 C 0.363341420000 0.193923440000 0.405697710000 1.000000000000 C3 C 0.515332510000 -0.228443020000 -0.775569700000 1.000000000000 C4 C 0.301018050000 0.055251970000 0.341980540000 1.000000000000 C5 C 0.384801050000 0.115685630000 0.207941230000 1.000000000000 C6 C 0.492121080000 -0.334300040000 -0.889828260000 1.000000000000 C7 C 0.385449490000 -0.478416300000 -0.827415870000 1.000000000000 C8 C 0.324233170000 -0.413785830000 -0.538929190000 1.000000000000 C9 C 0.425687890000 -0.462511960000 -0.916823910000 1.000000000000 C10 C 0.304218890000 -0.333662110000 -0.342930290000 1.000000000000 C11 C 0.495777320000 -0.142415920000 -0.570454820000 1.000000000000 C12 C 0.303699190000 -0.140090500000 -0.005718940000 1.000000000000 C13 C 0.386835120000 -0.078888550000 -0.137438800000 1.000000000000 C14 C 0.366985700000 -0.388403010000 -0.618458020000 1.000000000000 C15 C 0.450243040000 -0.353766120000 -0.800837340000 1.000000000000 C16 C 0.322429610000 -0.028366570000 0.135078110000 1.000000000000 C17 C 0.365201550000 0.002201650000 0.066023510000 1.000000000000 C18 C 0.325219520000 -0.220537780000 -0.207357830000 1.000000000000 C19 C 0.368416870000 -0.190678300000 -0.279776120000 1.000000000000 C20 C 0.389778910000 -0.278315700000 -0.494038650000 1.000000000000 C21 C 0.432878550000 -0.261136300000 -0.590416080000 1.000000000000 N1 N 0.456818460000 -0.157575070000 -0.482360550000 1.000000000000 H1 H 0.304399990000 0.226362710000 0.630731770000 1.000000000000 H2 H 0.378591910000 0.279934020000 0.512057410000 1.000000000000 H3 H 0.547527290000 -0.210686000000 -0.839338130000 1.000000000000 H4 H 0.268650160000 0.031660940000 0.393431930000 1.000000000000 H5 H 0.417161520000 0.138802910000 0.155665290000 1.000000000000 H6 H 0.505412150000 -0.404185330000 -1.049165720000 1.000000000000 H7 H 0.366320740000 -0.560920600000 -0.914314220000 1.000000000000 H8 H 0.308285760000 -0.499574460000 -0.641217890000 1.000000000000 H9 H 0.439497890000 -0.531368290000 -1.075869480000 1.000000000000 H10 H 0.271882480000 -0.353658720000 -0.284467800000 1.000000000000 H11 H 0.513039860000 -0.057259770000 -0.474665850000 1.000000000000 H12 H 0.271352930000 -0.165488030000 0.043123870000 1.000000000000 H13 H 0.418933190000 -0.053947680000 -0.186135460000 1.000000000000 #END data_mol4_opt_4-QR-4-4567-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.9289 _cell_length_b 4.3505 _cell_length_c 12.3499 _cell_angle_alpha 90.0 _cell_angle_beta 105.1414 _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 0.218674000000 0.713004740000 0.949612340000 1.000000000000 C2 C 0.300624570000 0.560205650000 1.022771010000 1.000000000000 C3 C 0.458839790000 0.624860580000 1.723618580000 1.000000000000 C4 C 0.156665500000 0.893320320000 0.992091580000 1.000000000000 C5 C 0.318491410000 0.591580850000 1.136598900000 1.000000000000 C6 C 0.392155320000 0.813623940000 1.755607600000 1.000000000000 C7 C 0.170487690000 1.279773810000 1.624419230000 1.000000000000 C8 C 0.079744290000 1.374497550000 1.429452480000 1.000000000000 C9 C 0.244598550000 1.149077850000 1.705123280000 1.000000000000 C10 C 0.064750530000 1.336517410000 1.317659210000 1.000000000000 C11 C 0.446153930000 0.578827790000 1.608015850000 1.000000000000 C12 C 0.112289080000 1.112675490000 1.158259630000 1.000000000000 C13 C 0.273051730000 0.811434100000 1.300859700000 1.000000000000 C14 C 0.160716370000 1.226106260000 1.508074220000 1.000000000000 C15 C 0.314437210000 0.953493730000 1.673743640000 1.000000000000 C16 C 0.173108470000 0.931113050000 1.110193080000 1.000000000000 C17 C 0.255631790000 0.777340730000 1.184231310000 1.000000000000 C18 C 0.129726690000 1.146510910000 1.274002470000 1.000000000000 C19 C 0.212685830000 0.991964050000 1.349838820000 1.000000000000 C20 C 0.227960420000 1.034326130000 1.471245210000 1.000000000000 C21 C 0.307254040000 0.893772140000 1.557789270000 1.000000000000 N1 N 0.374618800000 0.705602080000 1.529399100000 1.000000000000 H1 H 0.205645240000 0.685587490000 0.859665960000 1.000000000000 H2 H 0.348949190000 0.418289760000 0.987604490000 1.000000000000 H3 H 0.519258200000 0.513992270000 1.784321830000 1.000000000000 H4 H 0.094099230000 1.010216690000 0.936440170000 1.000000000000 H5 H 0.380922630000 0.475245270000 1.192626400000 1.000000000000 H6 H 0.397902020000 0.858136900000 1.843541070000 1.000000000000 H7 H 0.116581910000 1.429390840000 1.647153950000 1.000000000000 H8 H 0.030497710000 1.518862500000 1.462392670000 1.000000000000 H9 H 0.251509490000 1.190953920000 1.793420180000 1.000000000000 H10 H 0.003262840000 1.449542760000 1.258922690000 1.000000000000 H11 H 0.497308810000 0.430805150000 1.579056680000 1.000000000000 H12 H 0.049392310000 1.231884470000 1.103985580000 1.000000000000 H13 H 0.335432590000 0.693548270000 1.354873950000 1.000000000000 #END data_mol4_opt_14-QR-14-5604-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.529 _cell_length_b 3.879 _cell_length_c 87.1089 _cell_angle_alpha 90.0 _cell_angle_beta 8.0821 _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 0.474563170000 0.832699340000 0.892359560000 1.000000000000 C2 C 0.551330710000 0.673405340000 0.852352940000 1.000000000000 C3 C 2.374013380000 0.012217890000 0.212380990000 1.000000000000 C4 C 0.709992740000 0.893228720000 0.824007890000 1.000000000000 C5 C 0.861695140000 0.578609490000 0.744969960000 1.000000000000 C6 C 2.587765390000 0.089627240000 0.152162530000 1.000000000000 C7 C 2.583911640000 0.488357500000 0.191986360000 1.000000000000 C8 C 2.157396460000 0.735526930000 0.351043670000 1.000000000000 C9 C 2.696067660000 0.333243910000 0.141427620000 1.000000000000 C10 C 1.847753290000 0.824163360000 0.457677190000 1.000000000000 C11 C 2.048978160000 0.100100680000 0.323787380000 1.000000000000 C12 C 1.286019070000 0.853811060000 0.638161320000 1.000000000000 C13 C 1.433491530000 0.540992860000 0.560720680000 1.000000000000 C14 C 2.251578530000 0.572637010000 0.305339530000 1.000000000000 C15 C 2.478870430000 0.251577600000 0.202261800000 1.000000000000 C16 C 1.035698660000 0.797896230000 0.711717970000 1.000000000000 C17 C 1.114044610000 0.637113790000 0.671080200000 1.000000000000 C18 C 1.602935290000 0.758580730000 0.528652720000 1.000000000000 C19 C 1.685539000000 0.595190590000 0.486499940000 1.000000000000 C20 C 2.022989920000 0.498976820000 0.370461480000 1.000000000000 C21 C 2.143219410000 0.332045120000 0.316281370000 1.000000000000 N1 N 1.939030320000 0.251361750000 0.373167530000 1.000000000000 H1 H 0.227438010000 0.906135520000 0.977655200000 1.000000000000 H2 H 0.361658350000 0.627469020000 0.907702810000 1.000000000000 H3 H 2.449773800000 -0.112071550000 0.176420480000 1.000000000000 H4 H 0.652035980000 1.014825850000 0.854333300000 1.000000000000 H5 H 0.921007180000 0.456950790000 0.714212390000 1.000000000000 H6 H 2.841765830000 0.028145240000 0.065825090000 1.000000000000 H7 H 2.746945740000 0.551938750000 0.146576890000 1.000000000000 H8 H 2.342696010000 0.785778860000 0.297339310000 1.000000000000 H9 H 2.949122780000 0.269894220000 0.055205710000 1.000000000000 H10 H 1.779007920000 0.946965910000 0.491448630000 1.000000000000 H11 H 1.871620110000 0.043132290000 0.374476580000 1.000000000000 H12 H 1.233019630000 0.975617080000 0.666884180000 1.000000000000 H13 H 1.486706500000 0.420295660000 0.532017120000 1.000000000000 #END data_mol4_opt_14-QR-14-1666-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.3006 _cell_length_b 6.2523 _cell_length_c 14.805 _cell_angle_alpha 90.0 _cell_angle_beta 110.49550000000002 _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 0.959579900000 0.534964540000 0.643541900000 1.000000000000 C2 C 0.912829350000 0.554546270000 0.708186070000 1.000000000000 C3 C 0.554826890000 1.515901530000 0.703187950000 1.000000000000 C4 C 0.948484460000 0.682522230000 0.571941720000 1.000000000000 C5 C 0.856139760000 0.721241050000 0.699583060000 1.000000000000 C6 C 0.550127850000 1.653813230000 0.629377380000 1.000000000000 C7 C 0.646533570000 1.715913310000 0.439085620000 1.000000000000 C8 C 0.752594370000 1.505542920000 0.393934060000 1.000000000000 C9 C 0.596949300000 1.756693580000 0.494165710000 1.000000000000 C10 C 0.807729320000 1.338205780000 0.404923240000 1.000000000000 C11 C 0.611457930000 1.339440140000 0.717359230000 1.000000000000 C12 C 0.876155910000 1.013715860000 0.489220110000 1.000000000000 C13 C 0.784714050000 1.050165030000 0.616241950000 1.000000000000 C14 C 0.703092360000 1.534603690000 0.456331440000 1.000000000000 C15 C 0.600993910000 1.616133440000 0.570977810000 1.000000000000 C16 C 0.889991440000 0.858127160000 0.560930130000 1.000000000000 C17 C 0.842711450000 0.878382480000 0.625940180000 1.000000000000 C18 C 0.818645800000 1.184192320000 0.479746120000 1.000000000000 C19 C 0.770281110000 1.206443300000 0.544770110000 1.000000000000 C20 C 0.710299040000 1.388742900000 0.531826980000 1.000000000000 C21 C 0.656995830000 1.432276540000 0.590710540000 1.000000000000 N1 N 0.659864100000 1.299434050000 0.664363630000 1.000000000000 H1 H 1.004225580000 0.401914020000 0.651425140000 1.000000000000 H2 H 0.922450090000 0.436115540000 0.764463620000 1.000000000000 H3 H 0.516643520000 1.540222610000 0.749268690000 1.000000000000 H4 H 0.984100350000 0.667961440000 0.522541660000 1.000000000000 H5 H 0.820361380000 0.736584120000 0.748761370000 1.000000000000 H6 H 0.507607420000 1.792847410000 0.614711140000 1.000000000000 H7 H 0.644049560000 1.821757880000 0.380140640000 1.000000000000 H8 H 0.744475540000 1.622253630000 0.337260390000 1.000000000000 H9 H 0.554082180000 1.894874580000 0.480574530000 1.000000000000 H10 H 0.844805080000 1.317593060000 0.357315490000 1.000000000000 H11 H 0.617106710000 1.226162120000 0.775004520000 1.000000000000 H12 H 0.911276180000 1.002147040000 0.439173570000 1.000000000000 H13 H 0.749835380000 1.062058010000 0.665835760000 1.000000000000 #END data_mol4_opt_14-QR-14-3038-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.0851 _cell_length_b 24.8658 _cell_length_c 14.0595 _cell_angle_alpha 90.0 _cell_angle_beta 80.143 _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 0.738662710000 0.506724370000 0.336832410000 1.000000000000 C2 C 0.829976460000 0.457803720000 0.377699710000 1.000000000000 C3 C 0.675759990000 0.148880160000 0.154956920000 1.000000000000 C4 C 0.609887880000 0.506287370000 0.253141350000 1.000000000000 C5 C 0.790217520000 0.409667680000 0.333818800000 1.000000000000 C6 C 0.541555290000 0.153745650000 0.072270230000 1.000000000000 C7 C 0.244764980000 0.260746290000 -0.074403190000 1.000000000000 C8 C 0.212241290000 0.358562580000 -0.058206610000 1.000000000000 C9 C 0.320694310000 0.210886920000 -0.045251490000 1.000000000000 C10 C 0.256460630000 0.405165080000 -0.012590790000 1.000000000000 C11 C 0.725993770000 0.196355160000 0.204887180000 1.000000000000 C12 C 0.434358160000 0.454012850000 0.120010470000 1.000000000000 C13 C 0.614974560000 0.358374310000 0.200689780000 1.000000000000 C14 C 0.300274840000 0.307761900000 -0.021216020000 1.000000000000 C15 C 0.459217980000 0.204995580000 0.040188840000 1.000000000000 C16 C 0.565059970000 0.456880980000 0.205558060000 1.000000000000 C17 C 0.656942470000 0.407473900000 0.246515040000 1.000000000000 C18 C 0.392572890000 0.405256610000 0.074673510000 1.000000000000 C19 C 0.485013320000 0.355028600000 0.115103930000 1.000000000000 C20 C 0.436736280000 0.304643640000 0.064601610000 1.000000000000 C21 C 0.518739840000 0.251202130000 0.095701430000 1.000000000000 N1 N 0.651999230000 0.244782520000 0.177115940000 1.000000000000 H1 H 0.771835280000 0.544484420000 0.372573990000 1.000000000000 H2 H 0.931620980000 0.458932780000 0.444034440000 1.000000000000 H3 H 0.741759720000 0.110158480000 0.181485290000 1.000000000000 H4 H 0.539939190000 0.543561480000 0.221829510000 1.000000000000 H5 H 0.859733020000 0.372283590000 0.364795800000 1.000000000000 H6 H 0.496957240000 0.118627730000 0.030466700000 1.000000000000 H7 H 0.139130020000 0.265853760000 -0.139543230000 1.000000000000 H8 H 0.108696810000 0.358560720000 -0.124274080000 1.000000000000 H9 H 0.277825770000 0.175332280000 -0.086109510000 1.000000000000 H10 H 0.189331310000 0.443364490000 -0.041196180000 1.000000000000 H11 H 0.831949440000 0.194307640000 0.270706830000 1.000000000000 H12 H 0.362405430000 0.490858130000 0.087621160000 1.000000000000 H13 H 0.685991780000 0.321765600000 0.232709430000 1.000000000000 #END data_mol4_opt_14-QR-14-1964-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.9991 _cell_length_b 3.9784 _cell_length_c 43.9207 _cell_angle_alpha 90.0 _cell_angle_beta 42.5202 _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 0.093257820000 0.425936700000 0.583709980000 1.000000000000 C2 C 0.001798520000 0.284872330000 0.626620330000 1.000000000000 C3 C 0.278002390000 0.264700440000 0.754375700000 1.000000000000 C4 C 0.242488000000 0.575954900000 0.558879600000 1.000000000000 C5 C 0.061901760000 0.297434370000 0.643621530000 1.000000000000 C6 C 0.429146930000 0.418245990000 0.726145210000 1.000000000000 C7 C 0.735256990000 0.825452300000 0.614258620000 1.000000000000 C8 C 0.743739160000 0.930844190000 0.557742790000 1.000000000000 C9 C 0.663427200000 0.705259860000 0.654449800000 1.000000000000 C10 C 0.679567960000 0.913498930000 0.542309930000 1.000000000000 C11 C 0.206517230000 0.240727370000 0.739677530000 1.000000000000 C12 C 0.460591100000 0.743143530000 0.551647090000 1.000000000000 C13 C 0.280002230000 0.466405650000 0.635857400000 1.000000000000 C14 C 0.657788940000 0.794978080000 0.600824170000 1.000000000000 C15 C 0.507205320000 0.545079110000 0.684098630000 1.000000000000 C16 C 0.308761490000 0.593378350000 0.575556840000 1.000000000000 C17 C 0.216893240000 0.451556870000 0.618813310000 1.000000000000 C18 C 0.523119980000 0.757399010000 0.568586510000 1.000000000000 C19 C 0.431491850000 0.615845970000 0.612286120000 1.000000000000 C20 C 0.502394850000 0.637418310000 0.628747910000 1.000000000000 C21 C 0.425298070000 0.509282260000 0.671864630000 1.000000000000 N1 N 0.275785740000 0.355940730000 0.700698570000 1.000000000000 H1 H 0.043776740000 0.413682320000 0.570764390000 1.000000000000 H2 H -0.116199800000 0.167060450000 0.645813640000 1.000000000000 H3 H 0.214825590000 0.164884020000 0.786855820000 1.000000000000 H4 H 0.312529990000 0.683695150000 0.526122500000 1.000000000000 H5 H -0.007592540000 0.190154860000 0.676348980000 1.000000000000 H6 H 0.490688320000 0.444777230000 0.735563590000 1.000000000000 H7 H 0.854449550000 0.948593330000 0.591300570000 1.000000000000 H8 H 0.862408980000 1.048888930000 0.537762500000 1.000000000000 H9 H 0.723107240000 0.729496470000 0.664427280000 1.000000000000 H10 H 0.745484570000 1.017230480000 0.509705650000 1.000000000000 H11 H 0.086815110000 0.121115500000 0.761023350000 1.000000000000 H12 H 0.532651400000 0.851931380000 0.518778180000 1.000000000000 H13 H 0.208790820000 0.358493610000 0.668445020000 1.000000000000 #END data_mol4_opt_2-QR-2-2042-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.1876 _cell_length_b 14.3661 _cell_length_c 4.3498 _cell_angle_alpha 90.6125 _cell_angle_beta 63.9951 _cell_angle_gamma 103.69620000000002 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 0.448787120000 0.199479000000 0.426695330000 1.000000000000 C2 C 0.526736720000 0.284311510000 0.207671500000 1.000000000000 C3 C 1.241900910000 0.476087820000 -0.372100100000 1.000000000000 C4 C 0.488419570000 0.140151920000 0.566928410000 1.000000000000 C5 C 0.642390050000 0.307671530000 0.134374660000 1.000000000000 C6 C 1.270488830000 0.411536400000 -0.213561400000 1.000000000000 C7 C 1.126356080000 0.185231420000 0.370806210000 1.000000000000 C8 C 0.925125160000 0.085617570000 0.643974400000 1.000000000000 C9 C 1.211634400000 0.262709530000 0.166672880000 1.000000000000 C10 C 0.811723170000 0.065221420000 0.708774400000 1.000000000000 C11 C 1.124769900000 0.457786660000 -0.311797910000 1.000000000000 C12 C 0.653599180000 0.104432130000 0.632472230000 1.000000000000 C13 C 0.805642870000 0.270818730000 0.202103110000 1.000000000000 C14 C 1.008625930000 0.169780910000 0.424201960000 1.000000000000 C15 C 1.183792020000 0.330407110000 0.000832690000 1.000000000000 C16 C 0.608301720000 0.162311830000 0.496094490000 1.000000000000 C17 C 0.687176080000 0.247758180000 0.275285300000 1.000000000000 C18 C 0.771152360000 0.127459540000 0.559873120000 1.000000000000 C19 C 0.851914320000 0.213443090000 0.336579500000 1.000000000000 C20 C 0.975096250000 0.234618290000 0.267219040000 1.000000000000 C21 C 1.066586100000 0.317539600000 0.047855500000 1.000000000000 N1 N 1.041667490000 0.382945990000 -0.113405120000 1.000000000000 H1 H 0.357451270000 0.182098640000 0.482009030000 1.000000000000 H2 H 0.493774050000 0.330444500000 0.098891370000 1.000000000000 H3 H 1.306349090000 0.539015480000 -0.538207820000 1.000000000000 H4 H 0.429105810000 0.075393580000 0.734205170000 1.000000000000 H5 H 0.702077100000 0.372315110000 -0.032691310000 1.000000000000 H6 H 1.359389260000 0.421591790000 -0.249995850000 1.000000000000 H7 H 1.146370210000 0.132910960000 0.498811020000 1.000000000000 H8 H 0.955698490000 0.038430740000 0.757351250000 1.000000000000 H9 H 1.300962060000 0.273936880000 0.127282570000 1.000000000000 H10 H 0.749306910000 0.001363770000 0.875093950000 1.000000000000 H11 H 1.098402110000 0.507090870000 -0.432579620000 1.000000000000 H12 H 0.595621880000 0.039404190000 0.800825750000 1.000000000000 H13 H 0.863318300000 0.335318510000 0.035319590000 1.000000000000 #END data_mol4_opt_14-QR-14-6642-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.4968 _cell_length_b 23.801 _cell_length_c 28.3897 _cell_angle_alpha 90.0 _cell_angle_beta 163.7762 _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 0.253243420000 0.286463390000 0.646042140000 1.000000000000 C2 C 0.466758800000 0.241266200000 0.728908000000 1.000000000000 C3 C -0.404546560000 -0.098750280000 0.471645440000 1.000000000000 C4 C -0.136424620000 0.276536060000 0.509445740000 1.000000000000 C5 C 0.285179090000 0.187265630000 0.673067090000 1.000000000000 C6 C -0.799634220000 -0.103114500000 0.333056500000 1.000000000000 C7 C -1.550492560000 -0.010640010000 0.053984630000 1.000000000000 C8 C -1.523031960000 0.090835680000 0.047836560000 1.000000000000 C9 C -1.386966510000 -0.058147230000 0.119048820000 1.000000000000 C10 C -1.330901040000 0.143459690000 0.107450590000 1.000000000000 C11 C -0.192986350000 -0.044747130000 0.537957710000 1.000000000000 C12 C -0.732919950000 0.208215280000 0.308869420000 1.000000000000 C13 C -0.310118210000 0.119933820000 0.472582490000 1.000000000000 C14 C -1.323564060000 0.043264380000 0.125764130000 1.000000000000 C15 C -0.979575350000 -0.054509410000 0.262223110000 1.000000000000 C16 C -0.334837570000 0.220823310000 0.447927150000 1.000000000000 C17 C -0.120385080000 0.175138960000 0.531171550000 1.000000000000 C18 C -0.921261960000 0.153419790000 0.250785700000 1.000000000000 C19 C -0.707137270000 0.106828530000 0.333872110000 1.000000000000 C20 C -0.917744310000 0.049782330000 0.268140450000 1.000000000000 C21 C -0.741511460000 -0.001165100000 0.338048240000 1.000000000000 N1 N -0.351388640000 0.001470630000 0.475126290000 1.000000000000 H1 H 0.401731590000 0.328973970000 0.691977730000 1.000000000000 H2 H 0.775300760000 0.249931580000 0.836932610000 1.000000000000 H3 H -0.257421860000 -0.135217500000 0.529029750000 1.000000000000 H4 H -0.300123980000 0.310954800000 0.445972530000 1.000000000000 H5 H 0.447408250000 0.152696700000 0.736038760000 1.000000000000 H6 H -0.978680780000 -0.143613950000 0.276081150000 1.000000000000 H7 H -1.860735100000 -0.012790310000 -0.055214030000 1.000000000000 H8 H -1.834084150000 0.083369250000 -0.060924110000 1.000000000000 H9 H -1.561364770000 -0.098984580000 0.063771230000 1.000000000000 H10 H -1.484017600000 0.179137660000 0.047699870000 1.000000000000 H11 H 0.121001100000 -0.039416080000 0.647764290000 1.000000000000 H12 H -0.902583320000 0.242082480000 0.243491280000 1.000000000000 H13 H -0.142732790000 0.086268530000 0.537168310000 1.000000000000 #END data_mol4_opt_14-QR-14-1208-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8496 _cell_length_b 16.9764 _cell_length_c 21.6938 _cell_angle_alpha 90.0 _cell_angle_beta 80.567 _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 0.865417200000 0.118440360000 0.942447980000 1.000000000000 C2 C 0.845106390000 0.197076290000 0.920723130000 1.000000000000 C3 C -0.167011480000 0.574863490000 1.122519540000 1.000000000000 C4 C 0.708915310000 0.098205150000 1.001581570000 1.000000000000 C5 C 0.668771130000 0.253507930000 0.958698840000 1.000000000000 C6 C -0.315072280000 0.547089720000 1.180313940000 1.000000000000 C7 C -0.385833190000 0.360000320000 1.268581350000 1.000000000000 C8 C -0.164019170000 0.227073060000 1.242946120000 1.000000000000 C9 C -0.427669330000 0.437232910000 1.255184920000 1.000000000000 C10 C 0.013411540000 0.173304230000 1.203936600000 1.000000000000 C11 C 0.020029750000 0.520935960000 1.080342650000 1.000000000000 C12 C 0.357891700000 0.138142980000 1.103173630000 1.000000000000 C13 C 0.320524670000 0.292153590000 1.060116000000 1.000000000000 C14 C -0.193650290000 0.307525870000 1.224172940000 1.000000000000 C15 C -0.277021270000 0.467079050000 1.195615090000 1.000000000000 C16 C 0.523098700000 0.155483130000 1.042358810000 1.000000000000 C17 C 0.502144360000 0.234836150000 1.020636070000 1.000000000000 C18 C 0.177488780000 0.195066540000 1.142272370000 1.000000000000 C19 C 0.154823600000 0.275521530000 1.121008410000 1.000000000000 C20 C -0.037868640000 0.333487490000 1.163970820000 1.000000000000 C21 C -0.082147410000 0.416312070000 1.149684630000 1.000000000000 N1 N 0.060603290000 0.445954670000 1.093010100000 1.000000000000 H1 H 1.006146500000 0.074496770000 0.911728680000 1.000000000000 H2 H 0.970721270000 0.212022470000 0.873738050000 1.000000000000 H3 H -0.191245570000 0.635910080000 1.109333510000 1.000000000000 H4 H 0.723962650000 0.038236760000 1.018260900000 1.000000000000 H5 H 0.652903750000 0.313548620000 0.942271160000 1.000000000000 H6 H -0.462417970000 0.585774140000 1.214947210000 1.000000000000 H7 H -0.499146650000 0.336415050000 1.313895970000 1.000000000000 H8 H -0.288558970000 0.210459600000 1.289638550000 1.000000000000 H9 H -0.574097500000 0.476765770000 1.289213700000 1.000000000000 H10 H 0.034505200000 0.112638080000 1.218600600000 1.000000000000 H11 H 0.141663260000 0.540507040000 1.034065270000 1.000000000000 H12 H 0.369506620000 0.078450530000 1.120697220000 1.000000000000 H13 H 0.308461930000 0.351401330000 1.042827140000 1.000000000000 #END data_mol4_opt_15-QR-15-3536-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.8524 _cell_length_b 4.3494 _cell_length_c 39.8405 _cell_angle_alpha 90.0 _cell_angle_beta 43.3288 _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 0.119596670000 1.068022940000 0.606109960000 1.000000000000 C2 C 0.204802120000 1.130331130000 0.567382520000 1.000000000000 C3 C 0.564120610000 0.431227400000 0.539018460000 1.000000000000 C4 C 0.088944010000 0.878179200000 0.643792590000 1.000000000000 C5 C 0.257217120000 1.001143790000 0.567316380000 1.000000000000 C6 C 0.525905480000 0.248233620000 0.578941330000 1.000000000000 C7 C 0.317331630000 -0.014917280000 0.690685570000 1.000000000000 C8 C 0.183473970000 0.082575990000 0.723938570000 1.000000000000 C9 C 0.399695960000 0.019565690000 0.656596650000 1.000000000000 C10 C 0.133981790000 0.214447070000 0.722470280000 1.000000000000 C11 C 0.514981470000 0.573454890000 0.535976140000 1.000000000000 C12 C 0.113868210000 0.544454490000 0.682465440000 1.000000000000 C13 C 0.280817390000 0.667748190000 0.606285170000 1.000000000000 C14 C 0.270065380000 0.134407110000 0.685981130000 1.000000000000 C15 C 0.440359020000 0.208334440000 0.615070210000 1.000000000000 C16 C 0.141782520000 0.739851330000 0.644888230000 1.000000000000 C17 C 0.227730490000 0.802012380000 0.605899900000 1.000000000000 C18 C 0.166612750000 0.411631740000 0.682819460000 1.000000000000 C19 C 0.253619340000 0.471795970000 0.643615090000 1.000000000000 C20 C 0.306810180000 0.326090090000 0.645564390000 1.000000000000 C21 C 0.395114610000 0.362439460000 0.608984290000 1.000000000000 N1 N 0.435086570000 0.541551480000 0.568979090000 1.000000000000 H1 H 0.078968510000 1.172368660000 0.605571360000 1.000000000000 H2 H 0.227981630000 1.281278670000 0.537834870000 1.000000000000 H3 H 0.629634340000 0.466472620000 0.510652280000 1.000000000000 H4 H 0.023948760000 0.830346110000 0.673392400000 1.000000000000 H5 H 0.322246220000 1.048143910000 0.537820070000 1.000000000000 H6 H 0.560440800000 0.131973500000 0.583386090000 1.000000000000 H7 H 0.285479950000 -0.158564430000 0.722557680000 1.000000000000 H8 H 0.158631140000 -0.066519270000 0.754044310000 1.000000000000 H9 H 0.435210640000 -0.094829210000 0.660430530000 1.000000000000 H10 H 0.068600440000 0.173587730000 0.751333240000 1.000000000000 H11 H 0.542808400000 0.720188780000 0.504928730000 1.000000000000 H12 H 0.049029180000 0.494111180000 0.712451070000 1.000000000000 H13 H 0.345159140000 0.717476220000 0.576593980000 1.000000000000 #END data_mol4_opt_2-QR-2-5010-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.4793 _cell_length_b 26.3904 _cell_length_c 13.342 _cell_angle_alpha 94.4999 _cell_angle_beta 68.6032 _cell_angle_gamma 26.8221 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 0.294822300000 0.546085030000 0.074461730000 1.000000000000 C2 C -0.119910490000 0.841931600000 0.290383980000 1.000000000000 C3 C -1.079744710000 1.518160560000 0.269254490000 1.000000000000 C4 C 0.584592580000 0.338288610000 -0.167814280000 1.000000000000 C5 C -0.234461690000 0.922546180000 0.258577550000 1.000000000000 C6 C -0.756647350000 1.287493840000 0.014770200000 1.000000000000 C7 C 0.366913990000 0.487128890000 -0.634205680000 1.000000000000 C8 C 0.855998900000 0.139704610000 -0.782533210000 1.000000000000 C9 C -0.016145470000 0.759764680000 -0.447948730000 1.000000000000 C10 C 0.954277010000 0.070512890000 -0.741584820000 1.000000000000 C11 C -0.991429530000 1.456169440000 0.320848630000 1.000000000000 C12 C 0.759702550000 0.211193210000 -0.451359440000 1.000000000000 C13 C -0.055502170000 0.792534010000 -0.025911380000 1.000000000000 C14 C 0.441323890000 0.435096640000 -0.572249560000 1.000000000000 C15 C -0.353584670000 1.000797400000 -0.184036930000 1.000000000000 C16 C 0.476083960000 0.414551380000 -0.207966020000 1.000000000000 C17 C 0.058053030000 0.712714820000 0.009358160000 1.000000000000 C18 C 0.647049910000 0.290457740000 -0.486328790000 1.000000000000 C19 C 0.224611200000 0.591559140000 -0.267852760000 1.000000000000 C20 C 0.119941190000 0.664931890000 -0.313971420000 1.000000000000 C21 C -0.291715380000 0.957741090000 -0.113765990000 1.000000000000 N1 N -0.619232760000 1.191502570000 0.140246990000 1.000000000000 H1 H 0.380169190000 0.486093930000 0.103186340000 1.000000000000 H2 H -0.345287870000 1.003569960000 0.480894060000 1.000000000000 H3 H -1.392759830000 1.740798210000 0.426419620000 1.000000000000 H4 H 0.901396040000 0.112319530000 -0.332961430000 1.000000000000 H5 H -0.550744120000 1.148133920000 0.422993170000 1.000000000000 H6 H -0.805101640000 1.321235160000 -0.037461970000 1.000000000000 H7 H 0.626979340000 0.301302850000 -0.836246310000 1.000000000000 H8 H 1.089829940000 -0.027594900000 -0.976455320000 1.000000000000 H9 H -0.070365370000 0.797622310000 -0.496543870000 1.000000000000 H10 H 1.268313190000 -0.153262830000 -0.901667670000 1.000000000000 H11 H -1.238812020000 1.632767970000 0.520009890000 1.000000000000 H12 H 1.078993700000 -0.016443190000 -0.619479010000 1.000000000000 H13 H -0.371757330000 1.018051190000 0.140395630000 1.000000000000 #END data_mol4_opt_19-QR-19-816-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.9599 _cell_length_b 14.332 _cell_length_c 6.4377 _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 0.826121350000 0.091937220000 0.219267180000 1.000000000000 C2 C 0.894345990000 0.099473420000 0.078164770000 1.000000000000 C3 C 1.366663050000 -0.145478250000 0.211697970000 1.000000000000 C4 C 0.834102140000 0.041081320000 0.398130520000 1.000000000000 C5 C 0.968848510000 0.055938650000 0.119506220000 1.000000000000 C6 C 1.367024510000 -0.193388810000 0.396372010000 1.000000000000 C7 C 1.223389230000 -0.243526590000 0.832589820000 1.000000000000 C8 C 1.078446010000 -0.199171380000 0.905403970000 1.000000000000 C9 C 1.293881610000 -0.243675120000 0.714385900000 1.000000000000 C10 C 1.005984460000 -0.155233450000 0.858170310000 1.000000000000 C11 C 1.292550970000 -0.098603460000 0.156246730000 1.000000000000 C12 C 0.922542800000 -0.057911900000 0.626511110000 1.000000000000 C13 C 1.055793920000 -0.042810450000 0.348485700000 1.000000000000 C14 C 1.149666560000 -0.194839070000 0.769662730000 1.000000000000 C15 C 1.294817970000 -0.194394960000 0.522976040000 1.000000000000 C16 C 0.910800240000 -0.005132110000 0.446068900000 1.000000000000 C17 C 0.979721420000 0.002269250000 0.304159720000 1.000000000000 C18 C 0.998092420000 -0.102530250000 0.670371760000 1.000000000000 C19 C 1.068207130000 -0.095844470000 0.528198190000 1.000000000000 C20 C 1.146566330000 -0.144229130000 0.581053020000 1.000000000000 C21 C 1.222081610000 -0.144578520000 0.454203380000 1.000000000000 N1 N 1.224105400000 -0.097999840000 0.270490530000 1.000000000000 H1 H 0.767565770000 0.126893230000 0.184037480000 1.000000000000 H2 H 0.886869580000 0.140054620000 -0.062764300000 1.000000000000 H3 H 1.421000840000 -0.143362410000 0.110992870000 1.000000000000 H4 H 0.782141810000 0.035246710000 0.506071760000 1.000000000000 H5 H 1.020998390000 0.061529340000 0.012151480000 1.000000000000 H6 H 1.422268910000 -0.231020910000 0.447787250000 1.000000000000 H7 H 1.221749880000 -0.280921130000 0.979011620000 1.000000000000 H8 H 1.084351440000 -0.238994280000 1.047911010000 1.000000000000 H9 H 1.349682890000 -0.280890450000 0.763286610000 1.000000000000 H10 H 0.952481320000 -0.159004340000 0.961776320000 1.000000000000 H11 H 1.289571860000 -0.059845450000 0.011139940000 1.000000000000 H12 H 0.871344520000 -0.064479180000 0.736618710000 1.000000000000 H13 H 1.106692100000 -0.036356350000 0.239555500000 1.000000000000 #END data_mol4_opt_15-QR-15-6456-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.3765 _cell_length_b 4.0012 _cell_length_c 28.7348 _cell_angle_alpha 90.0 _cell_angle_beta 130.3761 _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 0.468753930000 1.027025840000 0.067958320000 1.000000000000 C2 C 0.511673640000 1.167412030000 0.072638450000 1.000000000000 C3 C 0.840869660000 1.156867260000 0.382165340000 1.000000000000 C4 C 0.479285600000 0.872350690000 0.117156980000 1.000000000000 C5 C 0.564058150000 1.149530420000 0.126417300000 1.000000000000 C6 C 0.846049110000 0.998975400000 0.428132620000 1.000000000000 C7 C 0.758991670000 0.589940560000 0.452413170000 1.000000000000 C8 C 0.661343170000 0.491307620000 0.385899950000 1.000000000000 C9 C 0.804268160000 0.708784880000 0.464245420000 1.000000000000 C10 C 0.610259440000 0.513990900000 0.331898170000 1.000000000000 C11 C 0.788410080000 1.186467340000 0.325146070000 1.000000000000 C12 C 0.546487280000 0.694646330000 0.225613700000 1.000000000000 C13 C 0.630309450000 0.970116310000 0.234200910000 1.000000000000 C14 C 0.706588100000 0.626194220000 0.393758870000 1.000000000000 C15 C 0.799753850000 0.873394210000 0.417327420000 1.000000000000 C16 C 0.533358660000 0.849324920000 0.173854320000 1.000000000000 C17 C 0.576745060000 0.990446380000 0.178748880000 1.000000000000 C18 C 0.599652670000 0.674951170000 0.280622680000 1.000000000000 C19 C 0.643915740000 0.815740270000 0.286200950000 1.000000000000 C20 C 0.699303920000 0.788353180000 0.345120780000 1.000000000000 C21 C 0.747860490000 0.915049880000 0.357790640000 1.000000000000 N1 N 0.744356160000 1.072575830000 0.313461720000 1.000000000000 H1 H 0.427501320000 1.043525310000 0.025006010000 1.000000000000 H2 H 0.502560790000 1.288962580000 0.033182320000 1.000000000000 H3 H 0.875574400000 1.255868690000 0.388960070000 1.000000000000 H4 H 0.446603580000 0.765115820000 0.113705010000 1.000000000000 H5 H 0.596888400000 1.256279740000 0.130127110000 1.000000000000 H6 H 0.885442860000 0.968013440000 0.473150390000 1.000000000000 H7 H 0.761834680000 0.463465570000 0.487785260000 1.000000000000 H8 H 0.669302430000 0.369579750000 0.424733890000 1.000000000000 H9 H 0.843975150000 0.680143940000 0.508963150000 1.000000000000 H10 H 0.576336320000 0.410956770000 0.326417760000 1.000000000000 H11 H 0.782503550000 1.309651580000 0.287467780000 1.000000000000 H12 H 0.514348140000 0.586268870000 0.223110940000 1.000000000000 H13 H 0.662259220000 1.077608000000 0.236808180000 1.000000000000 #END data_mol4_opt_14-QR-14-6213-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.0823 _cell_length_b 17.3365 _cell_length_c 22.4217 _cell_angle_alpha 90.0 _cell_angle_beta 117.0078 _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 0.812943000000 0.902973490000 0.464588690000 1.000000000000 C2 C 0.907839570000 0.837075810000 0.437941330000 1.000000000000 C3 C 1.462540360000 0.401163670000 0.615395930000 1.000000000000 C4 C 0.807608990000 0.899043610000 0.525109060000 1.000000000000 C5 C 0.994995520000 0.768889840000 0.472499450000 1.000000000000 C6 C 1.450765640000 0.404843560000 0.675558390000 1.000000000000 C7 C 1.246698760000 0.547261420000 0.776775970000 1.000000000000 C8 C 1.064941240000 0.682972370000 0.759440060000 1.000000000000 C9 C 1.340616090000 0.479465280000 0.758280400000 1.000000000000 C10 C 0.980001880000 0.749052960000 0.723561980000 1.000000000000 C11 C 1.376396030000 0.468628500000 0.576370700000 1.000000000000 C12 C 0.896475000000 0.821634300000 0.624523510000 1.000000000000 C13 C 1.081268210000 0.692780120000 0.571706090000 1.000000000000 C14 C 1.161666540000 0.614222370000 0.735425620000 1.000000000000 C15 C 1.354978390000 0.474512330000 0.696278830000 1.000000000000 C16 C 0.896963470000 0.828963250000 0.562435240000 1.000000000000 C17 C 0.992648990000 0.762388170000 0.535725830000 1.000000000000 C18 C 0.984812500000 0.752543450000 0.660195290000 1.000000000000 C19 C 1.081212910000 0.684756890000 0.633759050000 1.000000000000 C20 C 1.171763510000 0.613178690000 0.673168530000 1.000000000000 C21 C 1.271673280000 0.540451670000 0.653302630000 1.000000000000 N1 N 1.286170730000 0.534568670000 0.594131290000 1.000000000000 H1 H 0.744715360000 0.956517310000 0.436534810000 1.000000000000 H2 H 0.910571970000 0.841269150000 0.389920750000 1.000000000000 H3 H 1.534850830000 0.348599980000 0.598040420000 1.000000000000 H4 H 0.735385090000 0.949252950000 0.545556620000 1.000000000000 H5 H 1.067384240000 0.718514150000 0.452297050000 1.000000000000 H6 H 1.514069950000 0.354740950000 0.707933830000 1.000000000000 H7 H 1.234299080000 0.551866280000 0.823951840000 1.000000000000 H8 H 1.061573800000 0.680452060000 0.807490150000 1.000000000000 H9 H 1.404793370000 0.428796260000 0.789994900000 1.000000000000 H10 H 0.906959630000 0.800699520000 0.742141070000 1.000000000000 H11 H 1.382178310000 0.468207110000 0.528340710000 1.000000000000 H12 H 0.825498150000 0.871246880000 0.645878300000 1.000000000000 H13 H 1.151975000000 0.643494080000 0.550644380000 1.000000000000 #END data_mol4_opt_33-QR-33-647-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.0032 _cell_length_b 15.6001 _cell_length_c 4.5147 _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 0.120082180000 0.665481590000 0.706625620000 1.000000000000 C2 C 0.086374990000 0.589654710000 0.797559910000 1.000000000000 C3 C -0.236585280000 0.561398460000 1.968752470000 1.000000000000 C4 C 0.100695670000 0.743776370000 0.813107100000 1.000000000000 C5 C 0.034111180000 0.594046240000 0.992723190000 1.000000000000 C6 C -0.250733720000 0.643240090000 2.061350150000 1.000000000000 C7 C -0.189231290000 0.863882270000 1.940744650000 1.000000000000 C8 C -0.099522980000 0.923607790000 1.636476890000 1.000000000000 C9 C -0.226614900000 0.798107630000 2.047607110000 1.000000000000 C10 C -0.048293350000 0.916313360000 1.442949550000 1.000000000000 C11 C -0.183597510000 0.550732780000 1.767358130000 1.000000000000 C12 C 0.024581610000 0.828916100000 1.132914690000 1.000000000000 C13 C -0.041216720000 0.679840590000 1.309063590000 1.000000000000 C14 C -0.135906680000 0.849806390000 1.736600180000 1.000000000000 C15 C -0.212695990000 0.712951610000 1.954904760000 1.000000000000 C16 C 0.046483580000 0.750685000000 1.016689060000 1.000000000000 C17 C 0.012355950000 0.674385170000 1.108818780000 1.000000000000 C18 C -0.028545170000 0.834216650000 1.331813210000 1.000000000000 C19 C -0.063593960000 0.757684270000 1.426351420000 1.000000000000 C20 C -0.119372180000 0.766532880000 1.636101860000 1.000000000000 C21 C -0.159550600000 0.696076490000 1.750220090000 1.000000000000 N1 N -0.147067070000 0.614228040000 1.663658850000 1.000000000000 H1 H 0.161384340000 0.660802610000 0.551908210000 1.000000000000 H2 H 0.102426180000 0.528192860000 0.710863790000 1.000000000000 H3 H -0.264828100000 0.506548400000 2.046112000000 1.000000000000 H4 H 0.126348240000 0.801726190000 0.744116080000 1.000000000000 H5 H 0.008284200000 0.536324730000 1.062441170000 1.000000000000 H6 H -0.291041240000 0.655697000000 2.216397220000 1.000000000000 H7 H -0.199331760000 0.929239960000 2.009391320000 1.000000000000 H8 H -0.114374160000 0.985864950000 1.720748220000 1.000000000000 H9 H -0.267093180000 0.809339960000 2.202722220000 1.000000000000 H10 H -0.021139860000 0.972519010000 1.368450900000 1.000000000000 H11 H -0.170747560000 0.486962260000 1.688207370000 1.000000000000 H12 H 0.049665740000 0.887615610000 1.066949420000 1.000000000000 H13 H -0.066156390000 0.621694750000 1.374969350000 1.000000000000 #END data_mol4_opt_4-QR-4-144-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.0999 _cell_length_b 3.8792 _cell_length_c 11.8646 _cell_angle_alpha 90.0 _cell_angle_beta 107.524 _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 0.152419330000 0.047891830000 0.509702590000 1.000000000000 C2 C 0.238619550000 -0.077079820000 0.560913870000 1.000000000000 C3 C 0.516796160000 -0.094435610000 1.280271750000 1.000000000000 C4 C 0.106647850000 0.183591620000 0.579495660000 1.000000000000 C5 C 0.276875730000 -0.063211570000 0.680667260000 1.000000000000 C6 C 0.464666480000 0.050010440000 1.340271110000 1.000000000000 C7 C 0.244354090000 0.425645500000 1.276050590000 1.000000000000 C8 C 0.126204760000 0.517082160000 1.092945300000 1.000000000000 C9 C 0.325300260000 0.316413030000 1.338424590000 1.000000000000 C10 C 0.090907470000 0.497628310000 0.974367910000 1.000000000000 C11 C 0.482753150000 -0.119732550000 1.156629020000 1.000000000000 C12 C 0.100861230000 0.338372250000 0.780087710000 1.000000000000 C13 C 0.269820300000 0.091857240000 0.879502450000 1.000000000000 C14 C 0.212711340000 0.394509800000 1.150519440000 1.000000000000 C15 C 0.380284540000 0.166797200000 1.277966420000 1.000000000000 C16 C 0.144504260000 0.202067640000 0.704514140000 1.000000000000 C17 C 0.231387160000 0.076214620000 0.756486730000 1.000000000000 C18 C 0.139116260000 0.354014700000 0.902127360000 1.000000000000 C19 C 0.226779840000 0.227112190000 0.955904550000 1.000000000000 C20 C 0.264294590000 0.248668500000 1.084999880000 1.000000000000 C21 C 0.350980470000 0.130952470000 1.151924080000 1.000000000000 N1 N 0.404426000000 -0.013400570000 1.095664730000 1.000000000000 H1 H 0.123139730000 0.034917400000 0.414677390000 1.000000000000 H2 H 0.273881760000 -0.183731870000 0.504234460000 1.000000000000 H3 H 0.581819810000 -0.186669290000 1.325441410000 1.000000000000 H4 H 0.040872420000 0.279203900000 0.540626130000 1.000000000000 H5 H 0.342608780000 -0.158430320000 0.720002730000 1.000000000000 H6 H 0.487152810000 0.076578610000 1.435743880000 1.000000000000 H7 H 0.201635530000 0.540105170000 1.321054660000 1.000000000000 H8 H 0.089615680000 0.626363210000 1.147549200000 1.000000000000 H9 H 0.348877720000 0.340900630000 1.433874330000 1.000000000000 H10 H 0.025423220000 0.590787050000 0.931709750000 1.000000000000 H11 H 0.521877930000 -0.232721940000 1.105688650000 1.000000000000 H12 H 0.035042870000 0.435837400000 0.742887530000 1.000000000000 H13 H 0.335125140000 -0.004486920000 0.916610860000 1.000000000000 #END data_mol4_opt_4-QR-4-3388-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.2 _cell_length_b 4.8426 _cell_length_c 20.7387 _cell_angle_alpha 90.0 _cell_angle_beta 24.3756 _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 0.376753350000 0.631829700000 0.141826530000 1.000000000000 C2 C 0.220492470000 0.812953810000 0.267132070000 1.000000000000 C3 C 0.058440210000 1.953123880000 0.687101580000 1.000000000000 C4 C 0.519556180000 0.631833410000 0.078291230000 1.000000000000 C5 C 0.210998800000 0.989579090000 0.325739600000 1.000000000000 C6 C 0.208907480000 1.931484450000 0.614717560000 1.000000000000 C7 C 0.649072730000 1.529492680000 0.297819090000 1.000000000000 C8 C 0.793560320000 1.168734380000 0.122709430000 1.000000000000 C9 C 0.511229920000 1.715007150000 0.415612340000 1.000000000000 C10 C 0.797365720000 0.998281630000 0.068251850000 1.000000000000 C11 C 0.056382400000 1.779466050000 0.634307140000 1.000000000000 C12 C 0.655890250000 0.821693590000 0.076270550000 1.000000000000 C13 C 0.349046820000 1.176283220000 0.321717120000 1.000000000000 C14 C 0.640618760000 1.357584920000 0.248412870000 1.000000000000 C15 C 0.354238770000 1.740199760000 0.492156410000 1.000000000000 C16 C 0.514178000000 0.813018590000 0.136502150000 1.000000000000 C17 C 0.356904760000 0.996018230000 0.262788950000 1.000000000000 C18 C 0.647804040000 1.000501230000 0.134968030000 1.000000000000 C19 C 0.489977100000 1.187001050000 0.262298410000 1.000000000000 C20 C 0.487877070000 1.371999890000 0.320073140000 1.000000000000 C21 C 0.340371240000 1.571296810000 0.446097150000 1.000000000000 N1 N 0.189348050000 1.598703970000 0.520468180000 1.000000000000 H1 H 0.381937740000 0.493275060000 0.096874170000 1.000000000000 H2 H 0.108682920000 0.810081110000 0.315985140000 1.000000000000 H3 H -0.055295020000 2.097833180000 0.781426260000 1.000000000000 H4 H 0.638915560000 0.493768800000 -0.017301510000 1.000000000000 H5 H 0.092019930000 1.128053190000 0.421283060000 1.000000000000 H6 H 0.218782330000 2.059884790000 0.650015290000 1.000000000000 H7 H 0.769843840000 1.508195210000 0.238232730000 1.000000000000 H8 H 0.906917380000 1.166559020000 0.072133940000 1.000000000000 H9 H 0.518713440000 1.845045860000 0.452472580000 1.000000000000 H10 H 0.913721990000 0.856415570000 -0.026918870000 1.000000000000 H11 H -0.060178940000 1.790061070000 0.688396940000 1.000000000000 H12 H 0.776350320000 0.684869320000 -0.019244470000 1.000000000000 H13 H 0.229640450000 1.312104510000 0.416526220000 1.000000000000 #END data_mol4_opt_14-QR-14-3986-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.38 _cell_length_b 14.6631 _cell_length_c 22.5215 _cell_angle_alpha 90.0 _cell_angle_beta 79.0385 _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 0.186857790000 0.153754070000 0.624164610000 1.000000000000 C2 C 0.299097550000 0.244179450000 0.612139720000 1.000000000000 C3 C 0.096280630000 0.565894890000 0.315646450000 1.000000000000 C4 C 0.029288060000 0.110669270000 0.585255170000 1.000000000000 C5 C 0.250878800000 0.289249460000 0.561493930000 1.000000000000 C6 C -0.061503760000 0.515183250000 0.280026310000 1.000000000000 C7 C -0.411268530000 0.286004620000 0.278713850000 1.000000000000 C8 C -0.450594320000 0.156175640000 0.347835620000 1.000000000000 C9 C -0.321383900000 0.372000000000 0.260973270000 1.000000000000 C10 C -0.398391500000 0.114329570000 0.398434000000 1.000000000000 C11 C 0.156053390000 0.525047170000 0.368769680000 1.000000000000 C12 C -0.184081560000 0.114882640000 0.490720730000 1.000000000000 C13 C 0.036437580000 0.292222690000 0.467693680000 1.000000000000 C14 C -0.345016770000 0.247504480000 0.333049020000 1.000000000000 C15 C -0.157441810000 0.425510020000 0.297147310000 1.000000000000 C16 C -0.024960930000 0.155583640000 0.532085300000 1.000000000000 C17 C 0.087732650000 0.246768070000 0.519814570000 1.000000000000 C18 C -0.234540660000 0.160044340000 0.438992420000 1.000000000000 C19 C -0.122639640000 0.252264850000 0.426079800000 1.000000000000 C20 C -0.181903220000 0.297119140000 0.371009350000 1.000000000000 C21 C -0.086203990000 0.389359720000 0.352039560000 1.000000000000 N1 N 0.070246080000 0.441621540000 0.386106710000 1.000000000000 H1 H 0.227193740000 0.119079600000 0.664495800000 1.000000000000 H2 H 0.423414850000 0.277228640000 0.643477950000 1.000000000000 H3 H 0.172971950000 0.634886800000 0.303802380000 1.000000000000 H4 H -0.056512610000 0.041662700000 0.594322900000 1.000000000000 H5 H 0.336118310000 0.358239770000 0.552204780000 1.000000000000 H6 H -0.114934180000 0.542867670000 0.238491530000 1.000000000000 H7 H -0.536845600000 0.244395000000 0.251567920000 1.000000000000 H8 H -0.574495630000 0.121392710000 0.317110710000 1.000000000000 H9 H -0.372725230000 0.400798110000 0.219601770000 1.000000000000 H10 H -0.479395590000 0.045290880000 0.409226050000 1.000000000000 H11 H 0.280260640000 0.562867430000 0.398300950000 1.000000000000 H12 H -0.271349910000 0.045818790000 0.498941310000 1.000000000000 H13 H 0.122938010000 0.360720630000 0.459421270000 1.000000000000 #END data_mol4_opt_14-QR-14-4157-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.0378 _cell_length_b 11.6651 _cell_length_c 15.8578 _cell_angle_alpha 90.0 _cell_angle_beta 129.142 _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 0.206951590000 0.552092350000 0.646181870000 1.000000000000 C2 C 0.187723200000 0.570983070000 0.550406490000 1.000000000000 C3 C -0.370533650000 1.099330150000 0.099862090000 1.000000000000 C4 C 0.129557720000 0.623641410000 0.672140630000 1.000000000000 C5 C 0.091565610000 0.660985070000 0.482996420000 1.000000000000 C6 C -0.442682980000 1.163935250000 0.134140070000 1.000000000000 C7 C -0.457352950000 1.170634650000 0.361163130000 1.000000000000 C8 C -0.329374220000 1.049653210000 0.521356150000 1.000000000000 C9 C -0.487433860000 1.200656570000 0.267716690000 1.000000000000 C10 C -0.232981640000 0.959922760000 0.585694560000 1.000000000000 C11 C -0.269226860000 1.004970490000 0.164288700000 1.000000000000 C12 C -0.053662220000 0.793927370000 0.626154710000 1.000000000000 C13 C -0.090115010000 0.830255960000 0.438740840000 1.000000000000 C14 C -0.353592300000 1.074011690000 0.423772890000 1.000000000000 C15 C -0.414188870000 1.134799460000 0.230781640000 1.000000000000 C16 C 0.028479500000 0.718172290000 0.603755050000 1.000000000000 C17 C 0.008838810000 0.737530520000 0.507140880000 1.000000000000 C18 C -0.151942990000 0.885835200000 0.558148420000 1.000000000000 C19 C -0.172601000000 0.906604470000 0.460388950000 1.000000000000 C20 C -0.277269370000 1.004721210000 0.391320250000 1.000000000000 C21 C -0.309250130000 1.037085170000 0.291277770000 1.000000000000 N1 N -0.240018430000 0.975271430000 0.254787000000 1.000000000000 H1 H 0.283570490000 0.480366650000 0.698636210000 1.000000000000 H2 H 0.249988420000 0.513416840000 0.531157360000 1.000000000000 H3 H -0.389836960000 1.119418210000 0.026136490000 1.000000000000 H4 H 0.143999060000 0.609387970000 0.745161310000 1.000000000000 H5 H 0.076698110000 0.675644770000 0.409898190000 1.000000000000 H6 H -0.522062790000 1.237874420000 0.088041860000 1.000000000000 H7 H -0.512324750000 1.220193590000 0.390392120000 1.000000000000 H8 H -0.390863380000 1.105637930000 0.542287010000 1.000000000000 H9 H -0.566442880000 1.274272630000 0.220579870000 1.000000000000 H10 H -0.215363200000 0.942298320000 0.659348120000 1.000000000000 H11 H -0.209590680000 0.951557310000 0.140105820000 1.000000000000 H12 H -0.040985300000 0.781016100000 0.698744220000 1.000000000000 H13 H -0.102964120000 0.843205460000 0.366650190000 1.000000000000 #END data_mol4_opt_19-QR-19-1928-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.398 _cell_length_b 20.7456 _cell_length_c 4.4209 _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 0.542780820000 0.130119940000 0.778494690000 1.000000000000 C2 C 0.457261320000 0.148202000000 0.865416030000 1.000000000000 C3 C 0.322932980000 0.449550160000 2.030394520000 1.000000000000 C4 C 0.613187750000 0.162890360000 0.888334010000 1.000000000000 C5 C 0.444310090000 0.198619510000 1.060024840000 1.000000000000 C6 C 0.398531920000 0.478013780000 2.126672650000 1.000000000000 C7 C 0.635259160000 0.460154140000 2.017396710000 1.000000000000 C8 C 0.723472710000 0.385961260000 1.717224160000 1.000000000000 C9 C 0.558396490000 0.483562720000 2.120615470000 1.000000000000 C10 C 0.733238590000 0.335989380000 1.524082590000 1.000000000000 C11 C 0.329971620000 0.397291200000 1.829257530000 1.000000000000 C12 C 0.671573640000 0.250767860000 1.211006150000 1.000000000000 C13 C 0.503601570000 0.285867700000 1.379253800000 1.000000000000 C14 C 0.639063490000 0.406949680000 1.813356190000 1.000000000000 C15 C 0.479467960000 0.454710740000 2.024086170000 1.000000000000 C16 C 0.602062000000 0.215619550000 1.091452240000 1.000000000000 C17 C 0.515940340000 0.234013360000 1.179537820000 1.000000000000 C18 C 0.659228570000 0.302171910000 1.409382880000 1.000000000000 C19 C 0.572578510000 0.321394110000 1.499834050000 1.000000000000 C20 C 0.562840900000 0.375964160000 1.709178090000 1.000000000000 C21 C 0.480466800000 0.401162880000 1.819373620000 1.000000000000 N1 N 0.404311870000 0.374278030000 1.729105030000 1.000000000000 H1 H 0.551829920000 0.090055250000 0.624160320000 1.000000000000 H2 H 0.402266590000 0.121686510000 0.776095470000 1.000000000000 H3 H 0.259808740000 0.466284430000 2.104738910000 1.000000000000 H4 H 0.678508990000 0.149174050000 0.822410470000 1.000000000000 H5 H 0.379155300000 0.212543200000 1.126683010000 1.000000000000 H6 H 0.397439210000 0.518563640000 2.281724110000 1.000000000000 H7 H 0.696031100000 0.481744080000 2.088981690000 1.000000000000 H8 H 0.779636580000 0.411489770000 1.804209040000 1.000000000000 H9 H 0.556046140000 0.524049920000 2.275675160000 1.000000000000 H10 H 0.797340820000 0.320531320000 1.452609250000 1.000000000000 H11 H 0.271669350000 0.373378670000 1.747260230000 1.000000000000 H12 H 0.737440010000 0.237730940000 1.148147350000 1.000000000000 H13 H 0.438325070000 0.298869950000 1.442085710000 1.000000000000 #END data_mol4_opt_14-QR-14-3971-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.5792 _cell_length_b 4.0043 _cell_length_c 23.0702 _cell_angle_alpha 90.0 _cell_angle_beta 137.3388 _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 0.162449770000 0.937236650000 0.357538640000 1.000000000000 C2 C 0.090101230000 1.063702660000 0.273600090000 1.000000000000 C3 C 0.112333670000 2.082293210000 -0.026366720000 1.000000000000 C4 C 0.245842190000 0.978239350000 0.397310560000 1.000000000000 C5 C 0.102982380000 1.228000620000 0.231540830000 1.000000000000 C6 C 0.198739950000 2.110044950000 0.020521660000 1.000000000000 C7 C 0.415611040000 1.867396820000 0.233158430000 1.000000000000 C8 C 0.462519180000 1.568777170000 0.353937710000 1.000000000000 C9 C 0.354041250000 2.000562510000 0.153286820000 1.000000000000 C10 C 0.446777400000 1.407531220000 0.393000360000 1.000000000000 C11 C 0.092860430000 1.916502080000 0.011783290000 1.000000000000 C12 C 0.345378730000 1.197653000000 0.392935270000 1.000000000000 C13 C 0.203016880000 1.443827270000 0.228314040000 1.000000000000 C14 C 0.392587540000 1.701438890000 0.269136900000 1.000000000000 C15 C 0.264302000000 1.974966470000 0.103808810000 1.000000000000 C16 C 0.261622120000 1.148155520000 0.355383730000 1.000000000000 C17 C 0.188847760000 1.275913610000 0.270738910000 1.000000000000 C18 C 0.359338160000 1.364599640000 0.350786490000 1.000000000000 C19 C 0.286423430000 1.494360690000 0.265171570000 1.000000000000 C20 C 0.304416860000 1.668202730000 0.223287880000 1.000000000000 C21 C 0.238439180000 1.810349610000 0.137610630000 1.000000000000 N1 N 0.152286400000 1.787744130000 0.089275820000 1.000000000000 H1 H 0.151033840000 0.807767150000 0.389903930000 1.000000000000 H2 H 0.024502570000 1.028847600000 0.243099360000 1.000000000000 H3 H 0.060469300000 2.183063040000 -0.090440160000 1.000000000000 H4 H 0.301156900000 0.882045820000 0.461366960000 1.000000000000 H5 H 0.047928660000 1.324665810000 0.167498280000 1.000000000000 H6 H 0.218002500000 2.234940230000 -0.005362070000 1.000000000000 H7 H 0.484373600000 1.884817140000 0.271635130000 1.000000000000 H8 H 0.528832950000 1.601432920000 0.386060500000 1.000000000000 H9 H 0.372074410000 2.126296400000 0.126370740000 1.000000000000 H10 H 0.500108310000 1.307929860000 0.457100440000 1.000000000000 H11 H 0.025226610000 1.888826490000 -0.023173310000 1.000000000000 H12 H 0.401586100000 1.103707740000 0.457044450000 1.000000000000 H13 H 0.147366780000 1.537420020000 0.164731040000 1.000000000000 #END data_mol4_opt_14-QR-14-856-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.49 _cell_length_b 9.0305 _cell_length_c 28.2183 _cell_angle_alpha 90.0 _cell_angle_beta 31.5851 _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 0.337267530000 0.783647650000 0.070003490000 1.000000000000 C2 C 0.092408040000 0.737278050000 0.140711370000 1.000000000000 C3 C -0.399097530000 0.120850710000 0.097123610000 1.000000000000 C4 C 0.519908430000 0.727042920000 -0.015400050000 1.000000000000 C5 C 0.036375110000 0.635428940000 0.124220140000 1.000000000000 C6 C -0.200924230000 0.073727920000 0.008853770000 1.000000000000 C7 C 0.462710470000 0.138694730000 -0.206145870000 1.000000000000 C8 C 0.737227360000 0.297050090000 -0.247484400000 1.000000000000 C9 C 0.240124330000 0.082629870000 -0.146458130000 1.000000000000 C10 C 0.784370550000 0.397559830000 -0.228136580000 1.000000000000 C11 C -0.358644980000 0.225586700000 0.120346540000 1.000000000000 C12 C 0.647148650000 0.559417000000 -0.120910530000 1.000000000000 C13 C 0.166515010000 0.469102790000 0.018298830000 1.000000000000 C14 C 0.494548610000 0.244918290000 -0.179320300000 1.000000000000 C15 C 0.032771070000 0.130157710000 -0.054865870000 1.000000000000 C16 C 0.468014730000 0.620825500000 -0.034949710000 1.000000000000 C17 C 0.221381040000 0.573751750000 0.036166230000 1.000000000000 C18 C 0.592386210000 0.455689880000 -0.138553440000 1.000000000000 C19 C 0.344094100000 0.406839160000 -0.067316990000 1.000000000000 C20 C 0.295401850000 0.297094280000 -0.089181970000 1.000000000000 C21 C 0.056942470000 0.236725790000 -0.025190610000 1.000000000000 N1 N -0.143385470000 0.280632600000 0.062717310000 1.000000000000 H1 H 0.378333090000 0.864435270000 0.084280630000 1.000000000000 H2 H -0.049882820000 0.783316690000 0.207947030000 1.000000000000 H3 H -0.580761820000 0.079690970000 0.147660940000 1.000000000000 H4 H 0.706881940000 0.762279450000 -0.069473150000 1.000000000000 H5 H -0.150215210000 0.599798810000 0.178019210000 1.000000000000 H6 H -0.220156680000 -0.007016200000 -0.013295370000 1.000000000000 H7 H 0.622668820000 0.103317020000 -0.276274760000 1.000000000000 H8 H 0.882901170000 0.253237500000 -0.315436270000 1.000000000000 H9 H 0.217424610000 0.001855970000 -0.167377960000 1.000000000000 H10 H 0.968521300000 0.436171580000 -0.280145530000 1.000000000000 H11 H -0.510653710000 0.265808150000 0.189568660000 1.000000000000 H12 H 0.835274910000 0.593411770000 -0.175948840000 1.000000000000 H13 H -0.019993810000 0.435265430000 0.072774410000 1.000000000000 #END data_mol4_opt_33-QR-33-609-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2951 _cell_length_b 26.7195 _cell_length_c 4.3965 _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 0.034366270000 0.856371980000 0.979921270000 1.000000000000 C2 C 0.082927990000 0.897366580000 0.824630350000 1.000000000000 C3 C 0.737732110000 0.980896380000 0.892486910000 1.000000000000 C4 C 0.095704380000 0.826125800000 1.163503670000 1.000000000000 C5 C 0.191640880000 0.907077100000 0.856844640000 1.000000000000 C6 C 0.789956730000 0.948274270000 1.084528370000 1.000000000000 C7 C 0.725445070000 0.837944150000 1.558266830000 1.000000000000 C8 C 0.557423760000 0.791654000000 1.654131250000 1.000000000000 C9 C 0.783947880000 0.875124780000 1.425545520000 1.000000000000 C10 C 0.449884280000 0.783373510000 1.615226740000 1.000000000000 C11 C 0.625675260000 0.973724470000 0.845375300000 1.000000000000 C12 C 0.275710670000 0.805554140000 1.387108020000 1.000000000000 C13 C 0.370058970000 0.885963160000 1.080974960000 1.000000000000 C14 C 0.611762680000 0.832203810000 1.503384510000 1.000000000000 C15 C 0.731378940000 0.909309040000 1.226550690000 1.000000000000 C16 C 0.209132010000 0.835168170000 1.202256050000 1.000000000000 C17 C 0.258402720000 0.876451690000 1.045981260000 1.000000000000 C18 C 0.386472760000 0.815068570000 1.421826550000 1.000000000000 C19 C 0.437416800000 0.856578250000 1.264793390000 1.000000000000 C20 C 0.554512340000 0.865068880000 1.308217230000 1.000000000000 C21 C 0.617305390000 0.904848380000 1.165508080000 1.000000000000 N1 N 0.568483330000 0.937834020000 0.974082710000 1.000000000000 H1 H -0.051867880000 0.849236270000 0.951793570000 1.000000000000 H2 H 0.033059190000 0.920921730000 0.680139750000 1.000000000000 H3 H 0.780325690000 1.011164270000 0.779905760000 1.000000000000 H4 H 0.058832050000 0.794829880000 1.282304200000 1.000000000000 H5 H 0.228931140000 0.938309340000 0.738616240000 1.000000000000 H6 H 0.876373460000 0.951804510000 1.130030700000 1.000000000000 H7 H 0.764532270000 0.811545680000 1.710499370000 1.000000000000 H8 H 0.605334830000 0.767632120000 1.801061410000 1.000000000000 H9 H 0.870376950000 0.879232030000 1.468366220000 1.000000000000 H10 H 0.409590640000 0.752587890000 1.730057590000 1.000000000000 H11 H 0.581182650000 0.998713580000 0.694778710000 1.000000000000 H12 H 0.240317500000 0.774108060000 1.508248510000 1.000000000000 H13 H 0.405347050000 0.917153510000 0.961173700000 1.000000000000 #END data_mol4_opt_14-QR-14-6838-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2461 _cell_length_b 15.226 _cell_length_c 23.197 _cell_angle_alpha 90.0 _cell_angle_beta 109.6539 _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 0.220987460000 0.334412600000 0.593301510000 1.000000000000 C2 C 0.320208600000 0.244792080000 0.597059980000 1.000000000000 C3 C 1.002912110000 -0.024580260000 0.347944070000 1.000000000000 C4 C 0.230191520000 0.385523500000 0.545356830000 1.000000000000 C5 C 0.426191690000 0.208541610000 0.552764920000 1.000000000000 C6 C 0.997613290000 0.033030200000 0.302096990000 1.000000000000 C7 C 0.779081510000 0.264746840000 0.259842840000 1.000000000000 C8 C 0.570268320000 0.383506850000 0.308077690000 1.000000000000 C9 C 0.883196190000 0.181049000000 0.256864410000 1.000000000000 C10 C 0.468088270000 0.416635150000 0.352886690000 1.000000000000 C11 C 0.898354750000 0.007036570000 0.395544500000 1.000000000000 C12 C 0.353276080000 0.398966240000 0.448376940000 1.000000000000 C13 C 0.547904300000 0.223243620000 0.456308500000 1.000000000000 C14 C 0.675162530000 0.293748080000 0.309116860000 1.000000000000 C15 C 0.889961010000 0.120406720000 0.303793570000 1.000000000000 C16 C 0.339143670000 0.349891190000 0.498425700000 1.000000000000 C17 C 0.439505110000 0.259569740000 0.502063520000 1.000000000000 C18 C 0.460597150000 0.362803890000 0.402981270000 1.000000000000 C19 C 0.563478220000 0.271694860000 0.406126700000 1.000000000000 C20 C 0.675183020000 0.236559900000 0.357211990000 1.000000000000 C21 C 0.787485840000 0.146908560000 0.354064970000 1.000000000000 N1 N 0.796286940000 0.088034280000 0.398582110000 1.000000000000 H1 H 0.137677700000 0.362036060000 0.628793980000 1.000000000000 H2 H 0.311284690000 0.205309870000 0.635379070000 1.000000000000 H3 H 1.084235730000 -0.092020560000 0.348008730000 1.000000000000 H4 H 0.154522090000 0.453919250000 0.542377750000 1.000000000000 H5 H 0.502142350000 0.140207230000 0.555511850000 1.000000000000 H6 H 1.075493390000 0.012647590000 0.264117210000 1.000000000000 H7 H 0.772896900000 0.311779270000 0.224360950000 1.000000000000 H8 H 0.575423560000 0.424367520000 0.270108740000 1.000000000000 H9 H 0.961920280000 0.159507060000 0.219252570000 1.000000000000 H10 H 0.389526320000 0.484606770000 0.351697740000 1.000000000000 H11 H 0.898869840000 -0.036426290000 0.432797530000 1.000000000000 H12 H 0.278133150000 0.467484460000 0.444521120000 1.000000000000 H13 H 0.622396600000 0.155273330000 0.460013040000 1.000000000000 #END data_mol4_opt_19-QR-19-5703-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.6769 _cell_length_b 30.5223 _cell_length_c 4.366 _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 0.255566870000 0.580847320000 0.153755780000 1.000000000000 C2 C 0.185152680000 0.544023820000 0.052878220000 1.000000000000 C3 C -0.435072180000 0.549176310000 -1.115238440000 1.000000000000 C4 C 0.223835280000 0.622216180000 0.060945970000 1.000000000000 C5 C 0.084760340000 0.549503790000 -0.138350200000 1.000000000000 C6 C -0.458036860000 0.592152490000 -1.189160460000 1.000000000000 C7 C -0.327181770000 0.701809550000 -1.026656800000 1.000000000000 C8 C -0.150360350000 0.726938410000 -0.717436760000 1.000000000000 C9 C -0.403094120000 0.670310110000 -1.144236020000 1.000000000000 C10 C -0.051806170000 0.720007390000 -0.529336650000 1.000000000000 C11 C -0.333425660000 0.540410750000 -0.919756640000 1.000000000000 C12 C 0.083055350000 0.670615600000 -0.239892140000 1.000000000000 C13 C -0.054112580000 0.598166360000 -0.436705140000 1.000000000000 C14 C -0.225135810000 0.691273780000 -0.828975050000 1.000000000000 C15 C -0.381020660000 0.625662320000 -1.070087920000 1.000000000000 C16 C 0.119830300000 0.629110670000 -0.138061200000 1.000000000000 C17 C 0.048632160000 0.592066240000 -0.240364780000 1.000000000000 C18 C -0.018991590000 0.676619260000 -0.434485810000 1.000000000000 C19 C -0.091619490000 0.639487000000 -0.540268200000 1.000000000000 C20 C -0.198306920000 0.647459820000 -0.745628340000 1.000000000000 C21 C -0.279538110000 0.613702550000 -0.872249620000 1.000000000000 N1 N -0.259735280000 0.570822390000 -0.804402930000 1.000000000000 H1 H 0.334796050000 0.575898050000 0.305232490000 1.000000000000 H2 H 0.211678510000 0.511496780000 0.128754740000 1.000000000000 H3 H -0.492355960000 0.522701630000 -1.202834010000 1.000000000000 H4 H 0.277397900000 0.650367770000 0.137672110000 1.000000000000 H5 H 0.030885870000 0.521479550000 -0.215779710000 1.000000000000 H6 H -0.535012820000 0.601046670000 -1.339120340000 1.000000000000 H7 H -0.342859350000 0.736031070000 -1.081526110000 1.000000000000 H8 H -0.175188300000 0.759846500000 -0.788813030000 1.000000000000 H9 H -0.480479500000 0.678585990000 -1.294471320000 1.000000000000 H10 H 0.004192530000 0.747194610000 -0.446477170000 1.000000000000 H11 H -0.311912580000 0.506804140000 -0.855576390000 1.000000000000 H12 H 0.135337100000 0.699203740000 -0.165315950000 1.000000000000 H13 H -0.106168690000 0.569859860000 -0.510863900000 1.000000000000 #END data_mol4_opt_2-QR-2-2008-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.279 _cell_length_b 33.7512 _cell_length_c 14.864 _cell_angle_alpha 153.9334 _cell_angle_beta 114.96399999999998 _cell_angle_gamma 80.7906 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 0.915771480000 0.159232050000 0.349780820000 1.000000000000 C2 C 0.751192920000 0.085788850000 0.106493270000 1.000000000000 C3 C -0.531836490000 0.112576790000 -0.434793000000 1.000000000000 C4 C 0.869970040000 0.244307600000 0.521541800000 1.000000000000 C5 C 0.544939890000 0.099293160000 0.041118080000 1.000000000000 C6 C -0.560618490000 0.200006390000 -0.247943310000 1.000000000000 C7 C -0.239103490000 0.418929150000 0.402642080000 1.000000000000 C8 C 0.140766350000 0.465901450000 0.686482250000 1.000000000000 C9 C -0.411420810000 0.356860640000 0.180571680000 1.000000000000 C10 C 0.342946180000 0.449646740000 0.743300380000 1.000000000000 C11 C -0.324186280000 0.092485940000 -0.384073020000 1.000000000000 C12 C 0.600365560000 0.346144700000 0.627415660000 1.000000000000 C13 C 0.279872120000 0.201779360000 0.150179470000 1.000000000000 C14 C -0.031493780000 0.395218020000 0.445132060000 1.000000000000 C15 C -0.385579660000 0.265947960000 -0.015309220000 1.000000000000 C16 C 0.656840450000 0.260761760000 0.459705270000 1.000000000000 C17 C 0.490598890000 0.186913730000 0.214655360000 1.000000000000 C18 C 0.390852630000 0.360729160000 0.563039920000 1.000000000000 C19 C 0.222053110000 0.286899880000 0.316424530000 1.000000000000 C20 C 0.004117840000 0.305703880000 0.257457870000 1.000000000000 C21 C -0.179860720000 0.239339120000 0.019743490000 1.000000000000 N1 N -0.157552670000 0.152199970000 -0.169514900000 1.000000000000 H1 H 1.078214020000 0.147292100000 0.398333310000 1.000000000000 H2 H 0.790500740000 0.018865380000 -0.027107240000 1.000000000000 H3 H -0.662633420000 0.060424140000 -0.615293660000 1.000000000000 H4 H 0.995175800000 0.300441720000 0.707268570000 1.000000000000 H5 H 0.419157390000 0.043429480000 -0.144272420000 1.000000000000 H6 H -0.716724500000 0.219835460000 -0.275384870000 1.000000000000 H7 H -0.256148250000 0.488646660000 0.553983840000 1.000000000000 H8 H 0.104323880000 0.533256910000 0.823171220000 1.000000000000 H9 H -0.568671690000 0.375442160000 0.149756920000 1.000000000000 H10 H 0.472329100000 0.503607770000 0.926421140000 1.000000000000 H11 H -0.294157020000 0.024079050000 -0.526883200000 1.000000000000 H12 H 0.722814460000 0.403089680000 0.813975120000 1.000000000000 H13 H 0.157912850000 0.145361270000 -0.034849620000 1.000000000000 #END data_mol4_opt_15-QR-15-2264-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.7325 _cell_length_b 4.0041 _cell_length_c 41.25 _cell_angle_alpha 90.0 _cell_angle_beta 38.1507 _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 0.034092630000 0.688274350000 0.856916090000 1.000000000000 C2 C -0.002909930000 0.515317470000 0.850584020000 1.000000000000 C3 C 0.201291360000 -0.020421460000 0.566057040000 1.000000000000 C4 C 0.110422480000 0.785712990000 0.813993830000 1.000000000000 C5 C 0.037372390000 0.444124980000 0.801471600000 1.000000000000 C6 C 0.276916750000 0.093020450000 0.526346510000 1.000000000000 C7 C 0.410635010000 0.546953940000 0.510431950000 1.000000000000 C8 C 0.395380570000 0.778315610000 0.572967570000 1.000000000000 C9 C 0.384191020000 0.383402310000 0.497738100000 1.000000000000 C10 C 0.353469110000 0.842712110000 0.622169410000 1.000000000000 C11 C 0.155448430000 0.041244480000 0.617935400000 1.000000000000 C12 C 0.232159740000 0.809590700000 0.717032630000 1.000000000000 C13 C 0.159050150000 0.469707920000 0.705109850000 1.000000000000 C14 C 0.361824930000 0.603622610000 0.563715370000 1.000000000000 C15 C 0.306091920000 0.264586200000 0.538250420000 1.000000000000 C16 C 0.154094330000 0.715728600000 0.762281650000 1.000000000000 C17 C 0.117003480000 0.541285550000 0.755734520000 1.000000000000 C18 C 0.273782070000 0.738661530000 0.666824350000 1.000000000000 C19 C 0.237120900000 0.561907320000 0.659608920000 1.000000000000 C20 C 0.283430460000 0.492409950000 0.605895080000 1.000000000000 C21 C 0.255168010000 0.316490580000 0.592267720000 1.000000000000 N1 N 0.180704230000 0.200471980000 0.630473600000 1.000000000000 H1 H 0.001293130000 0.742614200000 0.896111780000 1.000000000000 H2 H -0.063416120000 0.440056630000 0.885041360000 1.000000000000 H3 H 0.177144180000 -0.152986810000 0.558246980000 1.000000000000 H4 H 0.138780890000 0.917797840000 0.818723110000 1.000000000000 H5 H 0.009318780000 0.312135660000 0.796511690000 1.000000000000 H6 H 0.315264220000 0.053076040000 0.485492390000 1.000000000000 H7 H 0.470154230000 0.638800610000 0.479908200000 1.000000000000 H8 H 0.455739000000 0.857689700000 0.539168300000 1.000000000000 H9 H 0.421677390000 0.341212260000 0.457124790000 1.000000000000 H10 H 0.379404450000 0.974735520000 0.628741430000 1.000000000000 H11 H 0.095228330000 -0.044569980000 0.650570990000 1.000000000000 H12 H 0.261539570000 0.942402690000 0.720937100000 1.000000000000 H13 H 0.130020240000 0.338148770000 0.701133910000 1.000000000000 #END data_mol4_opt_14-QR-14-3817-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1137 _cell_length_b 17.4044 _cell_length_c 19.9029 _cell_angle_alpha 90.0 _cell_angle_beta 96.5792 _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 0.617301990000 0.597013220000 0.034199090000 1.000000000000 C2 C 0.473278380000 0.662620560000 0.061440190000 1.000000000000 C3 C 0.268546320000 1.097905310000 -0.115952860000 1.000000000000 C4 C 0.740983800000 0.601345720000 -0.026667300000 1.000000000000 C5 C 0.456549900000 0.730922100000 0.027108520000 1.000000000000 C6 C 0.403541560000 1.095050090000 -0.175873940000 1.000000000000 C7 C 0.812182900000 0.954475690000 -0.277222530000 1.000000000000 C8 C 0.955454070000 0.818968420000 -0.260520920000 1.000000000000 C9 C 0.681915040000 1.021808660000 -0.258517500000 1.000000000000 C10 C 0.966124290000 0.752665230000 -0.224993320000 1.000000000000 C11 C 0.274415170000 1.030212830000 -0.077246340000 1.000000000000 C12 C 0.850450510000 0.679353440000 -0.126101250000 1.000000000000 C13 C 0.566860160000 0.807541300000 -0.072263100000 1.000000000000 C14 C 0.812438330000 0.887271710000 -0.236171530000 1.000000000000 C15 C 0.541582750000 1.025977110000 -0.196653290000 1.000000000000 C16 C 0.727690440000 0.671567310000 -0.063756060000 1.000000000000 C17 C 0.582561440000 0.737834800000 -0.036472330000 1.000000000000 C18 C 0.834966960000 0.748580650000 -0.161524690000 1.000000000000 C19 C 0.688358260000 0.815965210000 -0.134653180000 1.000000000000 C20 C 0.677270140000 0.887645150000 -0.173906990000 1.000000000000 C21 C 0.537043790000 0.959786370000 -0.153953090000 1.000000000000 N1 N 0.401181860000 0.964835420000 -0.095033800000 1.000000000000 H1 H 0.628511570000 0.543377770000 0.062088940000 1.000000000000 H2 H 0.376550870000 0.658106550000 0.109723650000 1.000000000000 H3 H 0.160594220000 1.149980050000 -0.098585180000 1.000000000000 H4 H 0.851080670000 0.551369750000 -0.047550900000 1.000000000000 H5 H 0.346744880000 0.781063750000 0.047743400000 1.000000000000 H6 H 0.406374190000 1.145337330000 -0.208044910000 1.000000000000 H7 H 0.919899560000 0.950434670000 -0.324352490000 1.000000000000 H8 H 1.055307990000 0.821987200000 -0.308575510000 1.000000000000 H9 H 0.682580160000 1.072654860000 -0.290022880000 1.000000000000 H10 H 1.074563230000 0.701327930000 -0.243873570000 1.000000000000 H11 H 0.169886990000 1.029961720000 -0.029453780000 1.000000000000 H12 H 0.961991010000 0.630041590000 -0.147797790000 1.000000000000 H13 H 0.456493090000 0.856553230000 -0.050826430000 1.000000000000 #END data_mol4_opt_4-QR-4-1958-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.7198 _cell_length_b 8.6651 _cell_length_c 4.7969 _cell_angle_alpha 90.0 _cell_angle_beta 104.70600000000002 _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 0.518432550000 0.137286320000 0.093134920000 1.000000000000 C2 C 0.488001960000 0.243827980000 0.262161570000 1.000000000000 C3 C 0.747386180000 0.814390950000 1.561833500000 1.000000000000 C4 C 0.597322640000 0.119752980000 0.136208570000 1.000000000000 C5 C 0.537251110000 0.330180880000 0.470038950000 1.000000000000 C6 C 0.824932660000 0.785188180000 1.585940880000 1.000000000000 C7 C 0.946506840000 0.536614530000 1.249134440000 1.000000000000 C8 C 0.915251650000 0.344816900000 0.863219170000 1.000000000000 C9 C 0.927004670000 0.643170370000 1.426470910000 1.000000000000 C10 C 0.864511910000 0.262206050000 0.659946960000 1.000000000000 C11 C 0.692455610000 0.730944490000 1.353121990000 1.000000000000 C12 C 0.731375780000 0.194540250000 0.404522760000 1.000000000000 C13 C 0.671037320000 0.403298740000 0.734112280000 1.000000000000 C14 C 0.888585980000 0.454796680000 1.040595200000 1.000000000000 C15 C 0.847097090000 0.674849300000 1.405241510000 1.000000000000 C16 C 0.650279510000 0.207792590000 0.350880800000 1.000000000000 C17 C 0.619826440000 0.315374170000 0.521666920000 1.000000000000 C18 C 0.782115450000 0.281762420000 0.615592450000 1.000000000000 C19 C 0.752184650000 0.391166460000 0.789347310000 1.000000000000 C20 C 0.807992770000 0.480678800000 1.008995040000 1.000000000000 C21 C 0.787124490000 0.595142310000 1.198703570000 1.000000000000 N1 N 0.711017890000 0.627203720000 1.181175850000 1.000000000000 H1 H 0.478562840000 0.069820470000 -0.070559540000 1.000000000000 H2 H 0.425340170000 0.256174040000 0.224978230000 1.000000000000 H3 H 0.728452160000 0.898348230000 1.697092130000 1.000000000000 H4 H 0.620685230000 0.038501760000 0.007563390000 1.000000000000 H5 H 0.514219630000 0.411584320000 0.599264980000 1.000000000000 H6 H 0.870143220000 0.845866710000 1.742700150000 1.000000000000 H7 H 1.007286840000 0.511346130000 1.262763870000 1.000000000000 H8 H 0.977677980000 0.329723070000 0.896776770000 1.000000000000 H9 H 0.971394370000 0.704934110000 1.584441890000 1.000000000000 H10 H 0.885272700000 0.179429530000 0.526811270000 1.000000000000 H11 H 0.630404690000 0.750611710000 1.326775080000 1.000000000000 H12 H 0.755895630000 0.113708210000 0.278377720000 1.000000000000 H13 H 0.646854480000 0.483500690000 0.859644360000 1.000000000000 #END data_mol4_opt_33-QR-33-2724-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2874 _cell_length_b 26.6104 _cell_length_c 4.4219 _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 0.965067980000 0.356002050000 0.971063580000 1.000000000000 C2 C 0.916127810000 0.396573370000 0.811917220000 1.000000000000 C3 C 0.261472630000 0.481276180000 0.883493940000 1.000000000000 C4 C 0.903969240000 0.326141830000 1.157320590000 1.000000000000 C5 C 0.807289720000 0.406263330000 0.843094980000 1.000000000000 C6 C 0.209081610000 0.448454660000 1.073740430000 1.000000000000 C7 C 0.273622150000 0.337960410000 1.547217600000 1.000000000000 C8 C 0.442018940000 0.291924310000 1.646559630000 1.000000000000 C9 C 0.215005090000 0.375098450000 1.413542260000 1.000000000000 C10 C 0.549769510000 0.283788240000 1.609638780000 1.000000000000 C11 C 0.373718140000 0.474212340000 0.838112740000 1.000000000000 C12 C 0.724010910000 0.305855660000 1.381866100000 1.000000000000 C13 C 0.629018710000 0.385571570000 1.069243730000 1.000000000000 C14 C 0.387480130000 0.332309170000 1.493923630000 1.000000000000 C15 C 0.267669700000 0.409383850000 1.215573790000 1.000000000000 C16 C 0.790409760000 0.335159830000 1.194974110000 1.000000000000 C17 C 0.740774180000 0.376040430000 1.034995380000 1.000000000000 C18 C 0.613109050000 0.315331560000 1.415393680000 1.000000000000 C19 C 0.561895950000 0.356575510000 1.255709230000 1.000000000000 C20 C 0.444725240000 0.365125790000 1.298661920000 1.000000000000 C21 C 0.381903280000 0.404991210000 1.155952850000 1.000000000000 N1 N 0.430900010000 0.438192830000 0.966423560000 1.000000000000 H1 H 1.051390990000 0.348868570000 0.943645830000 1.000000000000 H2 H 0.965814190000 0.419830790000 0.665381820000 1.000000000000 H3 H 0.218893380000 0.511653590000 0.771295730000 1.000000000000 H4 H 0.941118730000 0.295152780000 1.278936520000 1.000000000000 H5 H 0.769724830000 0.437192720000 0.722079680000 1.000000000000 H6 H 0.122546850000 0.451938040000 1.118201420000 1.000000000000 H7 H 0.234501950000 0.311539300000 1.699100250000 1.000000000000 H8 H 0.394112520000 0.267947030000 1.793584120000 1.000000000000 H9 H 0.128455060000 0.379155320000 1.455291550000 1.000000000000 H10 H 0.590247230000 0.253174620000 1.726260180000 1.000000000000 H11 H 0.418373150000 0.499397320000 0.689260690000 1.000000000000 H12 H 0.759616900000 0.274627800000 1.505122160000 1.000000000000 H13 H 0.593494920000 0.416511080000 0.947075450000 1.000000000000 #END data_mol4_opt_2-QR-2-3750-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.3896 _cell_length_b 4.2413 _cell_length_c 54.6353 _cell_angle_alpha 137.5627 _cell_angle_beta 148.1609 _cell_angle_gamma 69.2442 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 0.595145350000 0.096554620000 0.216488090000 1.000000000000 C2 C 0.449480970000 -0.586816720000 0.138414940000 1.000000000000 C3 C 0.924395890000 -1.290744940000 0.075241060000 1.000000000000 C4 C 0.837570000000 0.723471960000 0.290915130000 1.000000000000 C5 C 0.549987210000 -0.625965740000 0.136751600000 1.000000000000 C6 C 1.166623060000 -0.627102220000 0.153228670000 1.000000000000 C7 C 1.650818050000 1.307016690000 0.375091380000 1.000000000000 C8 C 1.658122980000 1.936870040000 0.443680950000 1.000000000000 C9 C 1.538728010000 0.702714490000 0.306716390000 1.000000000000 C10 C 1.551787480000 1.950357400000 0.442501660000 1.000000000000 C11 C 0.806027150000 -1.302929410000 0.070945270000 1.000000000000 C12 C 1.194530360000 1.325204250000 0.365496830000 1.000000000000 C13 C 0.907537150000 -0.017493590000 0.212174800000 1.000000000000 C14 C 1.522749900000 1.266787480000 0.367494460000 1.000000000000 C15 C 1.287916270000 0.010933930000 0.225390490000 1.000000000000 C16 C 0.948100410000 0.702539790000 0.291480760000 1.000000000000 C17 C 0.801914660000 0.014622070000 0.212916060000 1.000000000000 C18 C 1.298905900000 1.292387560000 0.364606500000 1.000000000000 C19 C 1.153843640000 0.601313700000 0.285825540000 1.000000000000 C20 C 1.272323040000 0.594407640000 0.288174530000 1.000000000000 C21 C 1.152653710000 -0.052981840000 0.215027630000 1.000000000000 N1 N 0.913259140000 -0.719082720000 0.136858490000 1.000000000000 H1 H 0.512475010000 0.117374270000 0.216613060000 1.000000000000 H2 H 0.257768060000 -1.077737280000 0.080088070000 1.000000000000 H3 H 0.826130380000 -1.790290270000 0.018676370000 1.000000000000 H4 H 0.949053830000 1.245559150000 0.350555530000 1.000000000000 H5 H 0.439414380000 -1.146393310000 0.077317310000 1.000000000000 H6 H 1.268305240000 -0.581479990000 0.160759100000 1.000000000000 H7 H 1.842399520000 1.838857440000 0.437621500000 1.000000000000 H8 H 1.849589320000 2.435950860000 0.502707080000 1.000000000000 H9 H 1.637427250000 0.737845750000 0.313031110000 1.000000000000 H10 H 1.655889500000 2.459914870000 0.500499580000 1.000000000000 H11 H 0.614235810000 -1.817349410000 0.010418670000 1.000000000000 H12 H 1.308865510000 1.852654240000 0.425729190000 1.000000000000 H13 H 0.794391820000 -0.540133920000 0.152471120000 1.000000000000 #END data_mol4_opt_14-QR-14-3917-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.3796 _cell_length_b 31.0036 _cell_length_c 10.9847 _cell_angle_alpha 90.0 _cell_angle_beta 20.143 _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 0.896539080000 0.922653290000 0.849529550000 1.000000000000 C2 C 0.994294600000 0.880744990000 0.782576500000 1.000000000000 C3 C 0.325376760000 0.741623710000 2.088346680000 1.000000000000 C4 C 0.672968260000 0.944381030000 1.151165950000 1.000000000000 C5 C 0.865931530000 0.861617160000 1.019062610000 1.000000000000 C6 C 0.106610610000 0.766804600000 2.377796620000 1.000000000000 C7 C -0.258177370000 0.874290530000 2.730434490000 1.000000000000 C8 C -0.191998050000 0.932418280000 2.512279070000 1.000000000000 C9 C -0.192408920000 0.834679440000 2.707089470000 1.000000000000 C10 C -0.059563450000 0.950035040000 2.272040560000 1.000000000000 C11 C 0.469564510000 0.758673270000 1.831171660000 1.000000000000 C12 C 0.305460390000 0.946134070000 1.715342350000 1.000000000000 C13 C 0.498462540000 0.863920750000 1.581607360000 1.000000000000 C14 C -0.105397330000 0.890192040000 2.462300200000 1.000000000000 C15 C 0.033590000000 0.808166190000 2.409428470000 1.000000000000 C16 C 0.534445910000 0.925425860000 1.403043940000 1.000000000000 C17 C 0.632293890000 0.883171160000 1.336560220000 1.000000000000 C18 C 0.173097220000 0.927006240000 1.958081440000 1.000000000000 C19 C 0.269144640000 0.884289380000 1.894811560000 1.000000000000 C20 C 0.122490130000 0.865436280000 2.158773570000 1.000000000000 C21 C 0.192400710000 0.822944450000 2.134256760000 1.000000000000 N1 N 0.407382210000 0.797097960000 1.851919410000 1.000000000000 H1 H 1.000767400000 0.937315430000 0.659276300000 1.000000000000 H2 H 1.171675360000 0.864019350000 0.542214710000 1.000000000000 H3 H 0.386600900000 0.709748510000 2.056209240000 1.000000000000 H4 H 0.598045430000 0.976367150000 1.202807040000 1.000000000000 H5 H 0.939930270000 0.829647360000 0.968804870000 1.000000000000 H6 H -0.013064720000 0.755467290000 2.585539570000 1.000000000000 H7 H -0.430412490000 0.894867800000 2.956357310000 1.000000000000 H8 H -0.368025160000 0.949935790000 2.749877180000 1.000000000000 H9 H -0.309665400000 0.822813670000 2.912146320000 1.000000000000 H10 H -0.126858270000 0.981969930000 2.312457160000 1.000000000000 H11 H 0.644087530000 0.739775880000 1.597776510000 1.000000000000 H12 H 0.227695490000 0.978181670000 1.771573190000 1.000000000000 H13 H 0.575347410000 0.832140930000 1.526324440000 1.000000000000 #END data_mol4_opt_2-QR-2-2876-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.5937 _cell_length_b 12.9217 _cell_length_c 4.243 _cell_angle_alpha 90.7484 _cell_angle_beta 109.5306 _cell_angle_gamma 137.6454 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 0.238609140000 0.786410230000 0.309427030000 1.000000000000 C2 C 0.156274410000 0.616202420000 0.260138910000 1.000000000000 C3 C 0.067832550000 -0.124194700000 -0.351391570000 1.000000000000 C4 C 0.313287550000 0.843378280000 0.254708980000 1.000000000000 C5 C 0.150707390000 0.507237940000 0.157377820000 1.000000000000 C6 C 0.146519490000 -0.052509520000 -0.401078060000 1.000000000000 C7 C 0.377911160000 0.359746410000 -0.338809550000 1.000000000000 C8 C 0.454685630000 0.631957760000 -0.177906590000 1.000000000000 C9 C 0.305233240000 0.194943250000 -0.395029780000 1.000000000000 C10 C 0.457273800000 0.735259520000 -0.075519970000 1.000000000000 C11 C 0.067363010000 -0.021364890000 -0.244998550000 1.000000000000 C12 C 0.383924960000 0.784530210000 0.087359830000 1.000000000000 C13 C 0.222267880000 0.451221180000 -0.007620380000 1.000000000000 C14 C 0.374090590000 0.458978810000 -0.231034810000 1.000000000000 C15 C 0.223112760000 0.118375740000 -0.345660010000 1.000000000000 C16 C 0.309855330000 0.733309770000 0.147498150000 1.000000000000 C17 C 0.226987600000 0.561628010000 0.097661060000 1.000000000000 C18 C 0.379083870000 0.674783360000 -0.017438010000 1.000000000000 C19 C 0.295931450000 0.501077640000 -0.068011060000 1.000000000000 C20 C 0.294209620000 0.390198260000 -0.178146870000 1.000000000000 C21 C 0.216450160000 0.213645930000 -0.237675590000 1.000000000000 N1 N 0.137454990000 0.138340730000 -0.191100620000 1.000000000000 H1 H 0.241791860000 0.870969380000 0.390840290000 1.000000000000 H2 H 0.097814210000 0.573316590000 0.304747980000 1.000000000000 H3 H 0.007911500000 -0.254902680000 -0.391529620000 1.000000000000 H4 H 0.376175700000 0.973187010000 0.292047270000 1.000000000000 H5 H 0.088017190000 0.377343250000 0.119672150000 1.000000000000 H6 H 0.151236280000 -0.125186770000 -0.482856560000 1.000000000000 H7 H 0.441098540000 0.419902430000 -0.375171750000 1.000000000000 H8 H 0.513941160000 0.677945170000 -0.222220790000 1.000000000000 H9 H 0.308694260000 0.120342290000 -0.476854600000 1.000000000000 H10 H 0.518589080000 0.865876850000 -0.035801570000 1.000000000000 H11 H 0.006433290000 -0.073139240000 -0.202444400000 1.000000000000 H12 H 0.447373370000 0.913853430000 0.122761620000 1.000000000000 H13 H 0.159369630000 0.322843680000 -0.043118300000 1.000000000000 #END data_mol4_opt_19-QR-19-389-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.9364 _cell_length_b 3.8694 _cell_length_c 30.5535 _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 0.847107010000 0.134616880000 0.422032090000 1.000000000000 C2 C 0.829449780000 0.005405610000 0.379007570000 1.000000000000 C3 C 0.223124560000 -0.006276590000 0.242068490000 1.000000000000 C4 C 0.760110600000 0.273022680000 0.445363710000 1.000000000000 C5 C 0.725206280000 0.017909720000 0.360396000000 1.000000000000 C6 C 0.142941950000 0.134878140000 0.268870160000 1.000000000000 C7 C 0.120781840000 0.507610740000 0.379897930000 1.000000000000 C8 C 0.257075820000 0.602894900000 0.438377720000 1.000000000000 C9 C 0.090261920000 0.397893360000 0.339389070000 1.000000000000 C10 C 0.361398670000 0.586100100000 0.455434480000 1.000000000000 C11 C 0.332948410000 -0.029216000000 0.258481130000 1.000000000000 C12 C 0.558493610000 0.428195280000 0.449318560000 1.000000000000 C13 C 0.524947600000 0.174796480000 0.364907960000 1.000000000000 C14 C 0.233406160000 0.478681340000 0.395096870000 1.000000000000 C15 C 0.171938780000 0.250582980000 0.311195260000 1.000000000000 C16 C 0.650469740000 0.290025730000 0.426987270000 1.000000000000 C17 C 0.632336990000 0.160140620000 0.383611340000 1.000000000000 C18 C 0.451961110000 0.442258860000 0.430730740000 1.000000000000 C19 C 0.432442940000 0.312729560000 0.386897140000 1.000000000000 C20 C 0.318677220000 0.333628840000 0.368672160000 1.000000000000 C21 C 0.285967680000 0.216754290000 0.325220820000 1.000000000000 N1 N 0.362955140000 0.075829280000 0.297767440000 1.000000000000 H1 H 0.930234210000 0.122588670000 0.436263940000 1.000000000000 H2 H 0.899367590000 -0.103298740000 0.361015980000 1.000000000000 H3 H 0.203628860000 -0.097349190000 0.209421360000 1.000000000000 H4 H 0.773365250000 0.371700640000 0.478203640000 1.000000000000 H5 H 0.711474620000 -0.080339110000 0.327578060000 1.000000000000 H6 H 0.056685460000 0.159970280000 0.258097490000 1.000000000000 H7 H 0.059325590000 0.620883200000 0.401760620000 1.000000000000 H8 H 0.188510700000 0.711620910000 0.457163800000 1.000000000000 H9 H 0.004451210000 0.420878860000 0.328066820000 1.000000000000 H10 H 0.378432580000 0.680977740000 0.488177540000 1.000000000000 H11 H 0.399042610000 -0.139182550000 0.238305950000 1.000000000000 H12 H 0.570002340000 0.527786650000 0.482237800000 1.000000000000 H13 H 0.513304790000 0.075984940000 0.332265220000 1.000000000000 #END data_mol4_opt_14-QR-14-3716-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.5081 _cell_length_b 9.3204 _cell_length_c 20.4215 _cell_angle_alpha 90.0 _cell_angle_beta 96.3811 _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 0.293542880000 0.053973730000 0.852287060000 1.000000000000 C2 C 0.165851150000 0.146587200000 0.876835150000 1.000000000000 C3 C 0.344762400000 0.686551650000 1.204415140000 1.000000000000 C4 C 0.464927880000 0.046398760000 0.882925720000 1.000000000000 C5 C 0.212802280000 0.229321270000 0.931416840000 1.000000000000 C6 C 0.519438260000 0.668284950000 1.230965870000 1.000000000000 C7 C 0.917661860000 0.457315270000 1.199211830000 1.000000000000 C8 C 0.972156390000 0.281649630000 1.114818160000 1.000000000000 C9 C 0.812846290000 0.551109620000 1.228460160000 1.000000000000 C10 C 0.920132310000 0.202139040000 1.060717860000 1.000000000000 C11 C 0.284684700000 0.605852920000 1.148070130000 1.000000000000 C12 C 0.691446440000 0.127526850000 0.973212520000 1.000000000000 C13 C 0.440064220000 0.308934660000 1.020796530000 1.000000000000 C14 C 0.850489610000 0.377770070000 1.142059080000 1.000000000000 C15 C 0.631680140000 0.571348840000 1.201809510000 1.000000000000 C16 C 0.518355320000 0.131032230000 0.939882020000 1.000000000000 C17 C 0.390020920000 0.224580520000 0.964768270000 1.000000000000 C18 C 0.740852400000 0.211194750000 1.028839210000 1.000000000000 C19 C 0.612725430000 0.306449800000 1.054452710000 1.000000000000 C20 C 0.671192960000 0.392710720000 1.113185390000 1.000000000000 C21 C 0.559016760000 0.493487550000 1.144471480000 1.000000000000 N1 N 0.385542230000 0.514475170000 1.119614720000 1.000000000000 H1 H 0.254011940000 -0.010810090000 0.809000180000 1.000000000000 H2 H 0.030705470000 0.151183610000 0.851917180000 1.000000000000 H3 H 0.255219290000 0.760099910000 1.225579660000 1.000000000000 H4 H 0.562593170000 -0.024216040000 0.864299310000 1.000000000000 H5 H 0.115722800000 0.300107570000 0.950250170000 1.000000000000 H6 H 0.573862620000 0.727512950000 1.274397920000 1.000000000000 H7 H 1.056283910000 0.440872010000 1.218989290000 1.000000000000 H8 H 1.108019230000 0.274532220000 1.138961970000 1.000000000000 H9 H 0.864935930000 0.611228260000 1.271898550000 1.000000000000 H10 H 1.013197470000 0.129870050000 1.040480770000 1.000000000000 H11 H 0.147247020000 0.617146090000 1.125442230000 1.000000000000 H12 H 0.791030460000 0.057399480000 0.955402400000 1.000000000000 H13 H 0.341486140000 0.378526950000 1.038581740000 1.000000000000 #END data_mol4_opt_33-QR-33-1823-4 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.229 _cell_length_b 27.2254 _cell_length_c 5.1617 _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 0.818363730000 0.911874910000 0.640990050000 1.000000000000 C2 C 0.839542240000 0.949688910000 0.826370430000 1.000000000000 C3 C 1.430829900000 0.957510140000 1.943666270000 1.000000000000 C4 C 0.898375520000 0.871602260000 0.634004640000 1.000000000000 C5 C 0.940242070000 0.946273230000 1.000117890000 1.000000000000 C6 C 1.503027940000 0.915265360000 1.918612830000 1.000000000000 C7 C 1.510307120000 0.803764350000 1.510534770000 1.000000000000 C8 C 1.374900180000 0.775345720000 1.150269220000 1.000000000000 C9 C 1.543957660000 0.836537150000 1.697386630000 1.000000000000 C10 C 1.274515510000 0.780280620000 0.982042670000 1.000000000000 C11 C 1.325266100000 0.964190350000 1.772701600000 1.000000000000 C12 C 1.088852950000 0.826523000000 0.814116660000 1.000000000000 C13 C 1.129592590000 0.900941110000 1.176276910000 1.000000000000 C14 C 1.402212740000 0.812186380000 1.341610380000 1.000000000000 C15 C 1.470354970000 0.880424890000 1.726717430000 1.000000000000 C16 C 1.004140190000 0.866854790000 0.812112280000 1.000000000000 C17 C 1.025843670000 0.904910780000 0.999247480000 1.000000000000 C18 C 1.191683150000 0.822615010000 0.990063990000 1.000000000000 C19 C 1.214975210000 0.860833970000 1.179849810000 1.000000000000 C20 C 1.324756210000 0.855099540000 1.361099610000 1.000000000000 C21 C 1.361040600000 0.890263970000 1.561043970000 1.000000000000 N1 N 1.291967030000 0.932483040000 1.591678500000 1.000000000000 H1 H 0.738112690000 0.915185380000 0.504849290000 1.000000000000 H2 H 0.775166640000 0.981324140000 0.828997700000 1.000000000000 H3 H 1.453365600000 0.984973030000 2.088789720000 1.000000000000 H4 H 0.882394310000 0.842693130000 0.492779650000 1.000000000000 H5 H 0.956677880000 0.975063660000 1.141708450000 1.000000000000 H6 H 1.585745360000 0.907979990000 2.044551800000 1.000000000000 H7 H 1.565697330000 0.770119090000 1.485767200000 1.000000000000 H8 H 1.437487880000 0.743211530000 1.144117430000 1.000000000000 H9 H 1.626314440000 0.829872330000 1.825032980000 1.000000000000 H10 H 1.254754690000 0.752232990000 0.837975850000 1.000000000000 H11 H 1.265573860000 0.997166840000 1.785814870000 1.000000000000 H12 H 1.074366690000 0.797176310000 0.674590780000 1.000000000000 H13 H 1.144118860000 0.929992630000 1.314974390000 1.000000000000 #END data_mol4_opt_14-QR-14-3975-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9583 _cell_length_b 12.6948 _cell_length_c 31.5121 _cell_angle_alpha 90.0 _cell_angle_beta 63.918600000000005 _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 0.198279840000 0.469611460000 0.627938260000 1.000000000000 C2 C 0.466846520000 0.418166280000 0.586857360000 1.000000000000 C3 C 0.538315130000 -0.224918610000 0.526373660000 1.000000000000 C4 C -0.083144250000 0.413318240000 0.662560840000 1.000000000000 C5 C 0.447155350000 0.311692460000 0.581435640000 1.000000000000 C6 C 0.246493230000 -0.272459580000 0.563641030000 1.000000000000 C7 C -0.533545410000 -0.198959240000 0.678356440000 1.000000000000 C8 C -0.739855420000 -0.031157870000 0.719844310000 1.000000000000 C9 C -0.302230600000 -0.259457910000 0.641442660000 1.000000000000 C10 C -0.710296560000 0.074104280000 0.723685050000 1.000000000000 C11 C 0.580125590000 -0.115403620000 0.528863080000 1.000000000000 C12 C -0.393097230000 0.240849400000 0.692320430000 1.000000000000 C13 C 0.134510570000 0.140895470000 0.611578290000 1.000000000000 C14 C -0.479510460000 -0.088020100000 0.679265380000 1.000000000000 C15 C 0.001675630000 -0.211793470000 0.602584690000 1.000000000000 C16 C -0.111937230000 0.302333690000 0.658066420000 1.000000000000 C17 C 0.158216700000 0.250183130000 0.616691570000 1.000000000000 C18 C -0.416036540000 0.132396510000 0.687215980000 1.000000000000 C19 C -0.145552650000 0.078676530000 0.645552520000 1.000000000000 C20 C -0.181635220000 -0.035765280000 0.641735430000 1.000000000000 C21 C 0.065725860000 -0.100614030000 0.602132370000 1.000000000000 N1 N 0.357389310000 -0.056401800000 0.564616380000 1.000000000000 H1 H 0.218186370000 0.554005120000 0.631647900000 1.000000000000 H2 H 0.687815540000 0.464045650000 0.559796770000 1.000000000000 H3 H 0.730992190000 -0.269205060000 0.495966700000 1.000000000000 H4 H -0.288350330000 0.452388670000 0.693946270000 1.000000000000 H5 H 0.651522490000 0.272225100000 0.550133240000 1.000000000000 H6 H 0.199117100000 -0.356696320000 0.563818660000 1.000000000000 H7 H -0.766919560000 -0.234272530000 0.708246330000 1.000000000000 H8 H -0.962776150000 -0.075232860000 0.747540960000 1.000000000000 H9 H -0.345250310000 -0.343766030000 0.641009620000 1.000000000000 H10 H -0.908757630000 0.116368280000 0.754494080000 1.000000000000 H11 H 0.807529980000 -0.074607410000 0.500074650000 1.000000000000 H12 H -0.600741930000 0.278449690000 0.724012010000 1.000000000000 H13 H 0.340296870000 0.103404340000 0.580183560000 1.000000000000 #END data_mol4_opt_2-QR-2-3235-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2338 _cell_length_b 19.2941 _cell_length_c 12.5123 _cell_angle_alpha 82.13 _cell_angle_beta 92.2744 _cell_angle_gamma 45.6811 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 0.605686360000 0.713337540000 0.946837870000 1.000000000000 C2 C 0.968107860000 0.636560710000 1.035694560000 1.000000000000 C3 C 0.809596750000 0.576348850000 1.700536630000 1.000000000000 C4 C 0.180205370000 0.787371230000 0.965827820000 1.000000000000 C5 C 0.895830720000 0.635756980000 1.141328990000 1.000000000000 C6 C 0.370600730000 0.654918840000 1.708851760000 1.000000000000 C7 C -0.718641110000 0.876108420000 1.527199950000 1.000000000000 C8 C -0.944363400000 0.942826500000 1.328366910000 1.000000000000 C9 C -0.411955810000 0.808399320000 1.620395200000 1.000000000000 C10 C -0.857963160000 0.940580020000 1.225389200000 1.000000000000 C11 C 0.915190080000 0.571023920000 1.594886900000 1.000000000000 C12 C -0.334537250000 0.862633820000 1.099067390000 1.000000000000 C13 C 0.378433470000 0.711601580000 1.272579730000 1.000000000000 C14 C -0.594995720000 0.867511440000 1.421763030000 1.000000000000 C15 C 0.044054730000 0.726672320000 1.613550410000 1.000000000000 C16 C 0.092995360000 0.788833940000 1.074804110000 1.000000000000 C17 C 0.457479540000 0.711535380000 1.164607840000 1.000000000000 C18 C -0.412358710000 0.862649140000 1.206260430000 1.000000000000 C19 C -0.047530540000 0.784900800000 1.297787330000 1.000000000000 C20 C -0.146307050000 0.788019610000 1.409333450000 1.000000000000 C21 C 0.182086670000 0.715350290000 1.509227320000 1.000000000000 N1 N 0.619543910000 0.636595000000 1.504287460000 1.000000000000 H1 H 0.669088350000 0.712808580000 0.863689570000 1.000000000000 H2 H 1.302900860000 0.578520050000 1.019078700000 1.000000000000 H3 H 1.068123820000 0.520031080000 1.772036750000 1.000000000000 H4 H -0.096873830000 0.846052640000 0.898166460000 1.000000000000 H5 H 1.171557860000 0.577277100000 1.209281820000 1.000000000000 H6 H 0.267689760000 0.663168190000 1.788054170000 1.000000000000 H7 H -1.068078380000 0.938837820000 1.531177140000 1.000000000000 H8 H -1.282167910000 1.002005120000 1.342730020000 1.000000000000 H9 H -0.508660240000 0.815442000000 1.700264470000 1.000000000000 H10 H -1.124558140000 0.997839180000 1.155321720000 1.000000000000 H11 H 1.258981850000 0.509941580000 1.584615880000 1.000000000000 H12 H -0.616056600000 0.922076400000 1.032515770000 1.000000000000 H13 H 0.657208790000 0.652744330000 1.338746630000 1.000000000000 #END data_mol4_opt_33-QR-33-2155-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.2102 _cell_length_b 4.0857 _cell_length_c 21.1272 _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 0.357191520000 0.443051880000 0.612219340000 1.000000000000 C2 C 0.290659620000 0.429615740000 0.568420860000 1.000000000000 C3 C 0.294822720000 -0.487357670000 0.214704980000 1.000000000000 C4 C 0.431122200000 0.298388580000 0.598199990000 1.000000000000 C5 C 0.299744840000 0.271768970000 0.511693790000 1.000000000000 C6 C 0.371894500000 -0.619225250000 0.206007730000 1.000000000000 C7 C 0.569878450000 -0.683886320000 0.291832060000 1.000000000000 C8 C 0.616270630000 -0.488198470000 0.395211060000 1.000000000000 C9 C 0.512744260000 -0.720164110000 0.245333680000 1.000000000000 C10 C 0.604525700000 -0.330450860000 0.450709080000 1.000000000000 C11 C 0.279818250000 -0.320630420000 0.271791450000 1.000000000000 C12 C 0.516882720000 -0.019724890000 0.522692590000 1.000000000000 C13 C 0.385948570000 -0.045096980000 0.437264710000 1.000000000000 C14 C 0.551703930000 -0.512338920000 0.348972190000 1.000000000000 C15 C 0.432695150000 -0.585051450000 0.253379300000 1.000000000000 C16 C 0.442721580000 0.132050380000 0.539555750000 1.000000000000 C17 C 0.375780420000 0.117860030000 0.495282080000 1.000000000000 C18 C 0.526901630000 -0.181065170000 0.465079220000 1.000000000000 C19 C 0.459747830000 -0.198022260000 0.419944080000 1.000000000000 C20 C 0.473236480000 -0.371301950000 0.359855910000 1.000000000000 C21 C 0.411965700000 -0.410868650000 0.310059300000 1.000000000000 N1 N 0.335037020000 -0.283907640000 0.316957560000 1.000000000000 H1 H 0.348904460000 0.569168510000 0.656928570000 1.000000000000 H2 H 0.232540370000 0.545602620000 0.580341780000 1.000000000000 H3 H 0.246805440000 -0.509373630000 0.179305170000 1.000000000000 H4 H 0.481989230000 0.308381180000 0.631534900000 1.000000000000 H5 H 0.249102870000 0.261002450000 0.478192770000 1.000000000000 H6 H 0.387297830000 -0.750963830000 0.162995890000 1.000000000000 H7 H 0.631226100000 -0.786012480000 0.286358900000 1.000000000000 H8 H 0.675168350000 -0.600950080000 0.384365310000 1.000000000000 H9 H 0.527035170000 -0.851033840000 0.202026500000 1.000000000000 H10 H 0.653722570000 -0.313803600000 0.485372460000 1.000000000000 H11 H 0.219563690000 -0.212631970000 0.280610540000 1.000000000000 H12 H 0.568552460000 -0.012017360000 0.555364520000 1.000000000000 H13 H 0.334796830000 -0.052918660000 0.404758800000 1.000000000000 #END data_mol4_opt_14-QR-14-5256-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.8808 _cell_length_b 23.8659 _cell_length_c 8.3271 _cell_angle_alpha 90.0 _cell_angle_beta 146.3965 _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 0.339089980000 0.286038900000 0.477447570000 1.000000000000 C2 C 0.453791100000 0.240814270000 0.677412070000 1.000000000000 C3 C 0.288631240000 -0.098676210000 0.261739070000 1.000000000000 C4 C 0.183662070000 0.276181470000 0.184939900000 1.000000000000 C5 C 0.410152200000 0.186858030000 0.579765830000 1.000000000000 C6 C 0.128840440000 -0.103083730000 -0.035288320000 1.000000000000 C7 C -0.233238470000 -0.010751200000 -0.677412710000 1.000000000000 C8 C -0.280809730000 0.090672120000 -0.734866940000 1.000000000000 C9 C -0.138485900000 -0.058214970000 -0.516353690000 1.000000000000 C10 C -0.232260820000 0.143276230000 -0.628933630000 1.000000000000 C11 C 0.344452300000 -0.044700470000 0.381700120000 1.000000000000 C12 C -0.023124980000 0.207963860000 -0.220644370000 1.000000000000 C13 C 0.203039090000 0.119653580000 0.173454710000 1.000000000000 C14 C -0.170998280000 0.043122830000 -0.545519770000 1.000000000000 C15 C 0.026968470000 -0.054550860000 -0.208741410000 1.000000000000 C16 C 0.134085030000 0.220513560000 0.075762150000 1.000000000000 C17 C 0.249415150000 0.174806040000 0.276677500000 1.000000000000 C18 C -0.069057630000 0.153209980000 -0.322734580000 1.000000000000 C19 C 0.046408620000 0.106621650000 -0.122280190000 1.000000000000 C20 C -0.007575180000 0.049636700000 -0.240308110000 1.000000000000 C21 C 0.094154290000 -0.001239920000 -0.067785830000 1.000000000000 N1 N 0.252865610000 0.001443710000 0.226650290000 1.000000000000 H1 H 0.375751810000 0.328512170000 0.558641140000 1.000000000000 H2 H 0.576382330000 0.249424960000 0.908361490000 1.000000000000 H3 H 0.369997650000 -0.135083360000 0.400931020000 1.000000000000 H4 H 0.095888870000 0.310618220000 0.031921650000 1.000000000000 H5 H 0.497399160000 0.152271940000 0.731748880000 1.000000000000 H6 H 0.078520910000 -0.143556910000 -0.141041340000 1.000000000000 H7 H -0.359694120000 -0.012912140000 -0.912494620000 1.000000000000 H8 H -0.404661630000 0.083212620000 -0.966985370000 1.000000000000 H9 H -0.186690680000 -0.099026230000 -0.618279430000 1.000000000000 H10 H -0.316154920000 0.178946470000 -0.773943270000 1.000000000000 H11 H 0.470301990000 -0.039329980000 0.616102820000 1.000000000000 H12 H -0.112874060000 0.241833160000 -0.377219210000 1.000000000000 H13 H 0.291793690000 0.085979930000 0.328350790000 1.000000000000 #END data_mol4_opt_33-QR-33-733-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.0067 _cell_length_b 3.8519 _cell_length_c 21.3433 _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 0.925702450000 0.706866810000 0.521934860000 1.000000000000 C2 C 0.984715820000 0.826392560000 0.479944710000 1.000000000000 C3 C 0.910517660000 1.702504260000 0.126504410000 1.000000000000 C4 C 0.847895460000 0.727663310000 0.505981200000 1.000000000000 C5 C 0.964418980000 0.963770330000 0.423045730000 1.000000000000 C6 C 0.830918790000 1.705890750000 0.115798030000 1.000000000000 C7 C 0.647427800000 1.450795410000 0.196326810000 1.000000000000 C8 C 0.620571570000 1.188098720000 0.298360860000 1.000000000000 C9 C 0.696175490000 1.577284100000 0.151384110000 1.000000000000 C10 C 0.643246820000 1.055091670000 0.354099130000 1.000000000000 C11 C 0.936824850000 1.566074180000 0.183915740000 1.000000000000 C12 C 0.746127940000 0.896450260000 0.428302960000 1.000000000000 C13 C 0.862333520000 1.130659730000 0.346429670000 1.000000000000 C14 C 0.676965440000 1.314804440000 0.253875450000 1.000000000000 C15 C 0.778718290000 1.575536070000 0.161520130000 1.000000000000 C16 C 0.824680450000 0.869184840000 0.447101350000 1.000000000000 C17 C 0.884002990000 0.990094580000 0.404646830000 1.000000000000 C18 C 0.724722970000 1.035692530000 0.370494600000 1.000000000000 C19 C 0.784011120000 1.159620030000 0.327181980000 1.000000000000 C20 C 0.758551390000 1.304803730000 0.266808270000 1.000000000000 C21 C 0.810764290000 1.441101100000 0.218676780000 1.000000000000 N1 N 0.889856130000 1.442209930000 0.227582110000 1.000000000000 H1 H 0.942847910000 0.598750980000 0.566809480000 1.000000000000 H2 H 1.046055280000 0.807866500000 0.493385060000 1.000000000000 H3 H 0.952121700000 1.800667700000 0.092404310000 1.000000000000 H4 H 0.802756980000 0.636547640000 0.537934100000 1.000000000000 H5 H 1.009294750000 1.055270650000 0.390920890000 1.000000000000 H6 H 0.806929040000 1.808008060000 0.072432990000 1.000000000000 H7 H 0.584272440000 1.450772890000 0.189249520000 1.000000000000 H8 H 0.558803920000 1.202237500000 0.285979970000 1.000000000000 H9 H 0.673255940000 1.680347660000 0.107753370000 1.000000000000 H10 H 0.600138610000 0.960233670000 0.387426030000 1.000000000000 H11 H 0.999427140000 1.558709490000 0.194302260000 1.000000000000 H12 H 0.700099290000 0.806238730000 0.459574680000 1.000000000000 H13 H 0.907889570000 1.220147660000 0.315310940000 1.000000000000 #END data_mol4_opt_14-QR-14-3595-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.6346 _cell_length_b 9.6358 _cell_length_c 25.9794 _cell_angle_alpha 90.0 _cell_angle_beta 144.3959 _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 0.023827510000 0.479961970000 0.090408900000 1.000000000000 C2 C 0.103186210000 0.570052380000 0.154167230000 1.000000000000 C3 C -0.729454530000 1.144276170000 0.063940110000 1.000000000000 C4 C -0.209039490000 0.482118070000 0.004472290000 1.000000000000 C5 C -0.052397030000 0.660040870000 0.130366480000 1.000000000000 C6 C -0.956688620000 1.137482780000 -0.024056440000 1.000000000000 C7 C -1.291390230000 0.943374660000 -0.224126190000 1.000000000000 C8 C -1.178190570000 0.761871860000 -0.251015400000 1.000000000000 C9 C -1.244770890000 1.034901930000 -0.171603740000 1.000000000000 C10 C -1.018659750000 0.674492790000 -0.224578590000 1.000000000000 C11 C -0.557354000000 1.055239820000 0.094405000000 1.000000000000 C12 C -0.615650450000 0.581349320000 -0.109451730000 1.000000000000 C13 C -0.458128360000 0.757255420000 0.016170660000 1.000000000000 C14 C -1.110562930000 0.855140640000 -0.190107760000 1.000000000000 C15 C -1.010717290000 1.043674010000 -0.080416870000 1.000000000000 C16 C -0.375820390000 0.574544760000 -0.022593460000 1.000000000000 C17 C -0.296519620000 0.665501640000 0.041501190000 1.000000000000 C18 C -0.775744500000 0.672544080000 -0.134502510000 1.000000000000 C19 C -0.698282890000 0.764825670000 -0.070415930000 1.000000000000 C20 C -0.873752060000 0.859002560000 -0.099959770000 1.000000000000 C21 C -0.824002920000 0.956912950000 -0.043654200000 1.000000000000 N1 N -0.601364730000 0.966582690000 0.043744590000 1.000000000000 H1 H 0.149529280000 0.409361390000 0.110427610000 1.000000000000 H2 H 0.288313480000 0.566884930000 0.221940050000 1.000000000000 H3 H -0.682213950000 1.215056060000 0.108928530000 1.000000000000 H4 H -0.270011740000 0.413502760000 -0.044306080000 1.000000000000 H5 H 0.007572130000 0.728861100000 0.178852710000 1.000000000000 H6 H -1.097509990000 1.203406850000 -0.051590250000 1.000000000000 H7 H -1.469329450000 0.935467560000 -0.293857570000 1.000000000000 H8 H -1.362154430000 0.763327300000 -0.319327960000 1.000000000000 H9 H -1.383265980000 1.101616470000 -0.197967130000 1.000000000000 H10 H -1.071645320000 0.604306370000 -0.271137160000 1.000000000000 H11 H -0.375155870000 1.057218830000 0.163676390000 1.000000000000 H12 H -0.680047420000 0.513683240000 -0.159260870000 1.000000000000 H13 H -0.394643830000 0.824541380000 0.065451050000 1.000000000000 #END data_mol4_opt_2-QR-2-155-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.4879 _cell_length_b 18.0451 _cell_length_c 4.2916 _cell_angle_alpha 121.0016 _cell_angle_beta 101.0565 _cell_angle_gamma 69.4353 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 0.934753950000 0.832153580000 0.250706430000 1.000000000000 C2 C 1.008775250000 0.746243550000 0.213391400000 1.000000000000 C3 C 1.760713670000 0.497556190000 -0.328499750000 1.000000000000 C4 C 0.985104870000 0.882736340000 0.195046430000 1.000000000000 C5 C 1.131321790000 0.713084260000 0.121362100000 1.000000000000 C6 C 1.799724830000 0.554098450000 -0.380370040000 1.000000000000 C7 C 1.671455310000 0.776927270000 -0.345030870000 1.000000000000 C8 C 1.465547100000 0.888882210000 -0.206848870000 1.000000000000 C9 C 1.754343190000 0.697022730000 -0.389197770000 1.000000000000 C10 C 1.345076630000 0.919078700000 -0.114810340000 1.000000000000 C11 C 1.635938170000 0.526202810000 -0.232605820000 1.000000000000 C12 C 1.168701950000 0.898939810000 0.038283370000 1.000000000000 C13 C 1.312971400000 0.730516020000 -0.033277280000 1.000000000000 C14 C 1.545676140000 0.803011820000 -0.247606960000 1.000000000000 C15 C 1.715749130000 0.637515980000 -0.337371040000 1.000000000000 C16 C 1.112387010000 0.850255470000 0.098818590000 1.000000000000 C17 C 1.187335510000 0.763685930000 0.061070120000 1.000000000000 C18 C 1.293350180000 0.865896260000 -0.055655940000 1.000000000000 C19 C 1.370281360000 0.778633170000 -0.093951840000 1.000000000000 C20 C 1.501265940000 0.746720530000 -0.192910320000 1.000000000000 C21 C 1.590217910000 0.661171680000 -0.239518970000 1.000000000000 N1 N 1.555080880000 0.603471530000 -0.190411580000 1.000000000000 H1 H 0.837841640000 0.857358730000 0.323717480000 1.000000000000 H2 H 0.967296370000 0.707126220000 0.258563750000 1.000000000000 H3 H 1.822814770000 0.433133990000 -0.359225280000 1.000000000000 H4 H 0.928805740000 0.948299080000 0.223259570000 1.000000000000 H5 H 1.188040110000 0.647589250000 0.092803230000 1.000000000000 H6 H 1.894903390000 0.535883470000 -0.454442770000 1.000000000000 H7 H 1.699652400000 0.823065500000 -0.383409570000 1.000000000000 H8 H 1.504561540000 0.929226630000 -0.251992200000 1.000000000000 H9 H 1.849839760000 0.677686260000 -0.463202630000 1.000000000000 H10 H 1.285298770000 0.984133910000 -0.084402620000 1.000000000000 H11 H 1.601226040000 0.483470150000 -0.188740530000 1.000000000000 H12 H 1.113884600000 0.964621630000 0.064645270000 1.000000000000 H13 H 1.367526370000 0.665352850000 -0.059796060000 1.000000000000 #END data_mol4_opt_33-QR-33-2355-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.0866 _cell_length_b 4.4237 _cell_length_c 13.3051 _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 0.510637760000 0.311132310000 0.044374660000 1.000000000000 C2 C 0.460706820000 0.183712010000 0.006176590000 1.000000000000 C3 C 0.138858010000 0.551342380000 0.207087570000 1.000000000000 C4 C 0.509084510000 0.514461930000 0.121859700000 1.000000000000 C5 C 0.410468170000 0.262902300000 0.046439950000 1.000000000000 C6 C 0.142867760000 0.754259480000 0.284825700000 1.000000000000 C7 C 0.251501150000 1.170060240000 0.423973970000 1.000000000000 C8 C 0.352645400000 1.186437860000 0.409958160000 1.000000000000 C9 C 0.200404070000 1.071149720000 0.395991740000 1.000000000000 C10 C 0.401306570000 1.102380320000 0.367814360000 1.000000000000 C11 C 0.188478820000 0.457255450000 0.160994240000 1.000000000000 C12 C 0.453412230000 0.808238710000 0.244893840000 1.000000000000 C13 C 0.355790830000 0.557455330000 0.169230410000 1.000000000000 C14 C 0.300691160000 1.067784930000 0.374864940000 1.000000000000 C15 C 0.195382860000 0.860813330000 0.315848650000 1.000000000000 C16 C 0.457488460000 0.601906270000 0.165569800000 1.000000000000 C17 C 0.407053840000 0.474027660000 0.127241500000 1.000000000000 C18 C 0.402517410000 0.890579710000 0.286541870000 1.000000000000 C19 C 0.351210770000 0.763741970000 0.248433290000 1.000000000000 C20 C 0.298556890000 0.857851300000 0.294696990000 1.000000000000 C21 C 0.243769670000 0.752407550000 0.264592690000 1.000000000000 N1 N 0.238137510000 0.551725270000 0.187986860000 1.000000000000 H1 H 0.550065620000 0.245789430000 0.011583350000 1.000000000000 H2 H 0.462744830000 0.023005570000 -0.055241790000 1.000000000000 H3 H 0.099205290000 0.465334060000 0.181452370000 1.000000000000 H4 H 0.547128260000 0.611942840000 0.151155920000 1.000000000000 H5 H 0.372306150000 0.166177960000 0.017447270000 1.000000000000 H6 H 0.106097010000 0.835719290000 0.323410260000 1.000000000000 H7 H 0.255957980000 1.330859670000 0.484982640000 1.000000000000 H8 H 0.351807470000 1.346712830000 0.471622990000 1.000000000000 H9 H 0.163194880000 1.150064450000 0.433692060000 1.000000000000 H10 H 0.440357170000 1.193597220000 0.394850810000 1.000000000000 H11 H 0.187166580000 0.296823220000 0.099073470000 1.000000000000 H12 H 0.491011380000 0.907943090000 0.275357460000 1.000000000000 H13 H 0.318435510000 0.458726820000 0.139177700000 1.000000000000 #END data_mol4_opt_14-QR-14-5659-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.5666 _cell_length_b 10.6741 _cell_length_c 16.8426 _cell_angle_alpha 90.0 _cell_angle_beta 165.5686 _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 0.879708190000 0.203779680000 0.952983330000 1.000000000000 C2 C 0.991343990000 0.123185710000 1.202360390000 1.000000000000 C3 C 0.742191510000 -0.449084730000 1.052685610000 1.000000000000 C4 C 0.713454120000 0.192375550000 0.653190390000 1.000000000000 C5 C 0.933874760000 0.033187200000 1.145597350000 1.000000000000 C6 C 0.573679060000 -0.450229760000 0.744204260000 1.000000000000 C7 C 0.213347580000 -0.279371150000 -0.009724670000 1.000000000000 C8 C 0.184729270000 -0.105589100000 -0.156821630000 1.000000000000 C9 C 0.302783740000 -0.363555090000 0.200170690000 1.000000000000 C10 C 0.246823940000 -0.018250650000 -0.090338810000 1.000000000000 C11 C 0.812297270000 -0.359639680000 1.132801740000 1.000000000000 C12 C 0.480823140000 0.083896220000 0.284247350000 1.000000000000 C13 C 0.700850760000 -0.073752750000 0.774862180000 1.000000000000 C14 C 0.290215830000 -0.190315370000 0.083053430000 1.000000000000 C15 C 0.477281990000 -0.363748250000 0.520538870000 1.000000000000 C16 C 0.649381530000 0.099699170000 0.585757960000 1.000000000000 C17 C 0.761534230000 0.018231840000 0.836521870000 1.000000000000 C18 C 0.420806230000 -0.007345070000 0.223509980000 1.000000000000 C19 C 0.532642070000 -0.090509510000 0.474373340000 1.000000000000 C20 C 0.463488170000 -0.185376250000 0.398650410000 1.000000000000 C21 C 0.559268440000 -0.275806890000 0.623355680000 1.000000000000 N1 N 0.726241730000 -0.277573760000 0.930558670000 1.000000000000 H1 H 0.927402500000 0.274556970000 1.002236410000 1.000000000000 H2 H 1.122641360000 0.133591220000 1.438348710000 1.000000000000 H3 H 0.819643920000 -0.514189980000 1.229979890000 1.000000000000 H4 H 0.628023270000 0.253783020000 0.462525880000 1.000000000000 H5 H 1.018712310000 -0.028459840000 1.335295090000 1.000000000000 H6 H 0.512148710000 -0.517026920000 0.667465530000 1.000000000000 H7 H 0.080010220000 -0.278214650000 -0.255164970000 1.000000000000 H8 H 0.052853120000 -0.113630440000 -0.394714470000 1.000000000000 H9 H 0.243410130000 -0.431001960000 0.127750360000 1.000000000000 H10 H 0.166001850000 0.045297620000 -0.273465650000 1.000000000000 H11 H 0.945349420000 -0.355566050000 1.374586030000 1.000000000000 H12 H 0.393367460000 0.144540600000 0.090431340000 1.000000000000 H13 H 0.787367500000 -0.133980550000 0.966784850000 1.000000000000 #END data_mol4_opt_14-QR-14-3384-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.4803 _cell_length_b 17.0406 _cell_length_c 13.0677 _cell_angle_alpha 90.0 _cell_angle_beta 119.654 _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 0.888270280000 0.082109950000 0.511725120000 1.000000000000 C2 C 1.084458190000 0.117701720000 0.580113810000 1.000000000000 C3 C 1.650193520000 0.227961820000 1.296559220000 1.000000000000 C4 C 0.771532090000 0.062677940000 0.562063850000 1.000000000000 C5 C 1.158974470000 0.132958460000 0.697155670000 1.000000000000 C6 C 1.518114450000 0.206519550000 1.336219540000 1.000000000000 C7 C 1.004367640000 0.116488510000 1.220415060000 1.000000000000 C8 C 0.749716150000 0.068458550000 1.025737000000 1.000000000000 C9 C 1.187647440000 0.149514710000 1.297538820000 1.000000000000 C10 C 0.682388470000 0.054293030000 0.910582190000 1.000000000000 C11 C 1.586417430000 0.214365820000 1.177199350000 1.000000000000 C12 C 0.731707270000 0.059245830000 0.739729510000 1.000000000000 C13 C 1.116751100000 0.128881240000 0.872974850000 1.000000000000 C14 C 0.946479160000 0.103903420000 1.099997490000 1.000000000000 C15 C 1.326283240000 0.172224850000 1.258183700000 1.000000000000 C16 C 0.844385160000 0.077753650000 0.683698510000 1.000000000000 C17 C 1.042143590000 0.113603180000 0.752956500000 1.000000000000 C18 C 0.805865500000 0.074510410000 0.858804460000 1.000000000000 C19 C 1.005604390000 0.110541750000 0.929938980000 1.000000000000 C20 C 1.077329970000 0.125380700000 1.055158480000 1.000000000000 C21 C 1.273946320000 0.160622000000 1.137920730000 1.000000000000 N1 N 1.408686250000 0.182573940000 1.101955170000 1.000000000000 H1 H 0.831654000000 0.070459240000 0.419131010000 1.000000000000 H2 H 1.174782140000 0.132683830000 0.538734020000 1.000000000000 H3 H 1.798473770000 0.254372920000 1.354167880000 1.000000000000 H4 H 0.621758510000 0.035534120000 0.510057890000 1.000000000000 H5 H 1.308596170000 0.160079190000 0.749568070000 1.000000000000 H6 H 1.558456410000 0.215422670000 1.427393370000 1.000000000000 H7 H 0.897074110000 0.098798480000 1.249258540000 1.000000000000 H8 H 0.655838970000 0.053182710000 1.064804200000 1.000000000000 H9 H 1.230567800000 0.158869210000 1.388979840000 1.000000000000 H10 H 0.533445870000 0.027412940000 0.855213620000 1.000000000000 H11 H 1.686464330000 0.230437560000 1.142177480000 1.000000000000 H12 H 0.581367140000 0.032162940000 0.689164690000 1.000000000000 H13 H 1.265798400000 0.155784960000 0.923307730000 1.000000000000 #END data_mol4_opt_19-QR-19-3518-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.1681 _cell_length_b 22.4695 _cell_length_c 12.3329 _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 0.774346590000 0.332345240000 0.684476570000 1.000000000000 C2 C 0.973039320000 0.299113470000 0.632533360000 1.000000000000 C3 C 1.367972340000 0.313256520000 -0.024296860000 1.000000000000 C4 C 0.624536530000 0.371119750000 0.626299600000 1.000000000000 C5 C 1.016921580000 0.305504930000 0.523689930000 1.000000000000 C6 C 1.203683400000 0.352919050000 -0.073602170000 1.000000000000 C7 C 0.659653030000 0.451812310000 -0.000418670000 1.000000000000 C8 C 0.438312420000 0.472704820000 0.170554770000 1.000000000000 C9 C 0.841113500000 0.423855770000 -0.061673810000 1.000000000000 C10 C 0.402107060000 0.465103890000 0.278193930000 1.000000000000 C11 C 1.337225490000 0.303897660000 0.087714880000 1.000000000000 C12 C 0.517643270000 0.417765230000 0.449338140000 1.000000000000 C13 C 0.908122050000 0.352476030000 0.348440890000 1.000000000000 C14 C 0.635945700000 0.440805340000 0.113076640000 1.000000000000 C15 C 1.012624670000 0.382589750000 -0.012220530000 1.000000000000 C16 C 0.664920410000 0.378857890000 0.512824610000 1.000000000000 C17 C 0.865122230000 0.345450050000 0.460166130000 1.000000000000 C18 C 0.560385850000 0.424646280000 0.338463180000 1.000000000000 C19 C 0.762363030000 0.391287360000 0.284212640000 1.000000000000 C20 C 0.800323140000 0.400120910000 0.167193860000 1.000000000000 C21 C 0.995149150000 0.370264460000 0.101543130000 1.000000000000 N1 N 1.161196510000 0.330746660000 0.147448060000 1.000000000000 H1 H 0.742267560000 0.326715770000 0.770757850000 1.000000000000 H2 H 1.089801230000 0.268609370000 0.679928820000 1.000000000000 H3 H 1.516637340000 0.289787300000 -0.069069000000 1.000000000000 H4 H 0.472758750000 0.396515740000 0.665744080000 1.000000000000 H5 H 1.168390100000 0.280233530000 0.483838110000 1.000000000000 H6 H 1.217693460000 0.362108620000 -0.159793690000 1.000000000000 H7 H 0.527551760000 0.483468910000 -0.037073230000 1.000000000000 H8 H 0.317988510000 0.503332820000 0.124978410000 1.000000000000 H9 H 0.857957850000 0.432479690000 -0.147927920000 1.000000000000 H10 H 0.252272380000 0.489471750000 0.320907500000 1.000000000000 H11 H 1.463465960000 0.272865820000 0.129970830000 1.000000000000 H12 H 0.364603560000 0.443508830000 0.487267590000 1.000000000000 H13 H 1.059730250000 0.326962110000 0.310615930000 1.000000000000 #END data_mol4_opt_14-QR-14-2213-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9432 _cell_length_b 16.1282 _cell_length_c 22.2007 _cell_angle_alpha 90.0 _cell_angle_beta 92.63960000000002 _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 0.021923390000 0.894281890000 0.085400200000 1.000000000000 C2 C -0.120110810000 0.815401420000 0.097819970000 1.000000000000 C3 C -0.226593900000 0.407724270000 -0.134835490000 1.000000000000 C4 C 0.157839700000 0.909585850000 0.030873190000 1.000000000000 C5 C -0.122600840000 0.753797360000 0.055384160000 1.000000000000 C6 C -0.086294580000 0.430968460000 -0.187720870000 1.000000000000 C7 C 0.313068920000 0.615359770000 -0.253341080000 1.000000000000 C8 C 0.436779430000 0.754530400000 -0.214655110000 1.000000000000 C9 C 0.189879870000 0.537114110000 -0.248510920000 1.000000000000 C10 C 0.434568820000 0.813477610000 -0.171409930000 1.000000000000 C11 C -0.234574890000 0.467132200000 -0.088552000000 1.000000000000 C12 C 0.294327200000 0.859026740000 -0.070852250000 1.000000000000 C13 C 0.015861430000 0.704571190000 -0.045937840000 1.000000000000 C14 C 0.299058960000 0.673480990000 -0.205074890000 1.000000000000 C15 C 0.043221650000 0.511911190000 -0.194204610000 1.000000000000 C16 C 0.159383270000 0.846851140000 -0.014349890000 1.000000000000 C17 C 0.016535310000 0.767230430000 -0.001991750000 1.000000000000 C18 C 0.293181540000 0.796813920000 -0.114433400000 1.000000000000 C19 C 0.150419220000 0.716003100000 -0.102530300000 1.000000000000 C20 C 0.155485700000 0.652349420000 -0.149866240000 1.000000000000 C21 C 0.024147900000 0.568418180000 -0.144666540000 1.000000000000 N1 N -0.116404390000 0.543144980000 -0.093041180000 1.000000000000 H1 H 0.021695710000 0.942361040000 0.119539390000 1.000000000000 H2 H -0.226619000000 0.804405670000 0.141269140000 1.000000000000 H3 H -0.328042990000 0.346103960000 -0.128412300000 1.000000000000 H4 H 0.266285400000 0.969731890000 0.021282450000 1.000000000000 H5 H -0.230658740000 0.693553150000 0.064728140000 1.000000000000 H6 H -0.072406560000 0.387943580000 -0.225113180000 1.000000000000 H7 H 0.426012430000 0.635433520000 -0.294520060000 1.000000000000 H8 H 0.543677390000 0.767293940000 -0.257835740000 1.000000000000 H9 H 0.201562760000 0.493272410000 -0.285412230000 1.000000000000 H10 H 0.539573980000 0.874541900000 -0.179087730000 1.000000000000 H11 H -0.343343190000 0.451262630000 -0.045901220000 1.000000000000 H12 H 0.403547020000 0.918819050000 -0.081349640000 1.000000000000 H13 H -0.092516110000 0.645217980000 -0.035644160000 1.000000000000 #END data_mol4_opt_19-QR-19-158-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.8729 _cell_length_b 12.2532 _cell_length_c 4.3626 _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 0.641783910000 0.616344970000 0.176720440000 1.000000000000 C2 C 0.600899160000 0.567259050000 0.022350640000 1.000000000000 C3 C 0.518261990000 -0.089874740000 0.102263050000 1.000000000000 C4 C 0.672343690000 0.554974250000 0.359149890000 1.000000000000 C5 C 0.591603570000 0.458006670000 0.054357570000 1.000000000000 C6 C 0.551761400000 -0.142500800000 0.288297800000 1.000000000000 C7 C 0.663396950000 -0.077817750000 0.748428990000 1.000000000000 C8 C 0.709239290000 0.091186630000 0.842701870000 1.000000000000 C9 C 0.626049500000 -0.136625620000 0.619109980000 1.000000000000 C10 C 0.716969720000 0.199347530000 0.805149290000 1.000000000000 C11 C 0.524883310000 0.022800080000 0.056393180000 1.000000000000 C12 C 0.693770840000 0.374291280000 0.580643100000 1.000000000000 C13 C 0.613437980000 0.279015810000 0.277421460000 1.000000000000 C14 C 0.668578690000 0.036477410000 0.694823180000 1.000000000000 C15 C 0.591062440000 -0.083722430000 0.425525230000 1.000000000000 C16 C 0.663751450000 0.440981460000 0.397534380000 1.000000000000 C17 C 0.622557340000 0.391197520000 0.242369560000 1.000000000000 C18 C 0.684701470000 0.262967080000 0.614965310000 1.000000000000 C19 C 0.643151230000 0.211598410000 0.460145800000 1.000000000000 C20 C 0.635052940000 0.093979000000 0.503767460000 1.000000000000 C21 C 0.594966500000 0.030951270000 0.365746160000 1.000000000000 N1 N 0.561098830000 0.080170040000 0.180465470000 1.000000000000 H1 H 0.648596880000 0.702997240000 0.148711520000 1.000000000000 H2 H 0.577086900000 0.617165430000 -0.121196410000 1.000000000000 H3 H 0.487692150000 -0.132590610000 -0.006341990000 1.000000000000 H4 H 0.703572700000 0.592234330000 0.477115220000 1.000000000000 H5 H 0.560437120000 0.420329470000 -0.063015490000 1.000000000000 H6 H 0.548646230000 -0.229368850000 0.332898070000 1.000000000000 H7 H 0.690353520000 -0.117116660000 0.896942930000 1.000000000000 H8 H 0.733764180000 0.043069010000 0.986634130000 1.000000000000 H9 H 0.622353240000 -0.223508390000 0.661068500000 1.000000000000 H10 H 0.747798040000 0.239950570000 0.918165590000 1.000000000000 H11 H 0.499158150000 0.067652360000 -0.089208820000 1.000000000000 H12 H 0.725246380000 0.410002530000 0.700206730000 1.000000000000 H13 H 0.582253140000 0.243387130000 0.158907780000 1.000000000000 #END data_mol4_opt_9-QR-9-1851-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.149 _cell_length_b 31.3552 _cell_length_c 10.8858 _cell_angle_alpha 90.0 _cell_angle_beta 22.4667 _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 0.473226350000 1.325153420000 0.340795380000 1.000000000000 C2 C 0.570656300000 1.366967780000 0.215316440000 1.000000000000 C3 C -0.088732530000 1.509719690000 0.244343550000 1.000000000000 C4 C 0.251694130000 1.304169830000 0.482365900000 1.000000000000 C5 C 0.444014890000 1.386748330000 0.234622890000 1.000000000000 C6 C -0.305522110000 1.485259030000 0.388345190000 1.000000000000 C7 C -0.668129050000 1.378517790000 0.755695290000 1.000000000000 C8 C -0.603668770000 1.319713320000 0.839935220000 1.000000000000 C9 C -0.602407770000 1.418136230000 0.650089660000 1.000000000000 C10 C -0.472985040000 1.301433630000 0.816371750000 1.000000000000 C11 C 0.053588850000 1.491964630000 0.214390810000 1.000000000000 C12 C -0.111863020000 1.303885270000 0.648152190000 1.000000000000 C13 C 0.080475660000 1.385904770000 0.401954890000 1.000000000000 C14 C -0.517288110000 1.361884490000 0.719681390000 1.000000000000 C15 C -0.378433710000 1.443912340000 0.499978430000 1.000000000000 C16 C 0.115001510000 1.323817850000 0.506452750000 1.000000000000 C17 C 0.212527030000 1.365979940000 0.380337860000 1.000000000000 C18 C -0.242459450000 1.323682650000 0.669149340000 1.000000000000 C19 C -0.146718440000 1.366312850000 0.543431880000 1.000000000000 C20 C -0.291463260000 1.385888290000 0.571592970000 1.000000000000 C21 C -0.221607190000 1.428386260000 0.459068560000 1.000000000000 N1 N -0.008551210000 1.453531890000 0.315502330000 1.000000000000 H1 H 0.576072530000 1.309967720000 0.323385690000 1.000000000000 H2 H 0.746410320000 1.383099200000 0.104017500000 1.000000000000 H3 H -0.027648660000 1.541562390000 0.156242680000 1.000000000000 H4 H 0.177024510000 1.272257210000 0.578214410000 1.000000000000 H5 H 0.517769850000 1.418648140000 0.139226350000 1.000000000000 H6 H -0.423699190000 1.497161120000 0.418801570000 1.000000000000 H7 H -0.838831750000 1.358497960000 0.871012390000 1.000000000000 H8 H -0.778076280000 1.302787450000 0.951247550000 1.000000000000 H9 H -0.718183190000 1.430560720000 0.678449670000 1.000000000000 H10 H -0.540097710000 1.269546110000 0.908280210000 1.000000000000 H11 H 0.226511980000 1.510278040000 0.101948430000 1.000000000000 H12 H -0.189337420000 1.271925200000 0.745044020000 1.000000000000 H13 H 0.157077830000 1.417599880000 0.305848170000 1.000000000000 #END data_mol4_opt_15-QR-15-7510-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 34.4354 _cell_length_b 4.3755 _cell_length_c 30.2547 _cell_angle_alpha 90.0 _cell_angle_beta 141.7486 _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 0.087114550000 0.905433380000 0.333482110000 1.000000000000 C2 C 0.146205610000 1.023856140000 0.399801090000 1.000000000000 C3 C 0.493169830000 0.664276790000 0.592159310000 1.000000000000 C4 C 0.083064640000 0.711202920000 0.294516020000 1.000000000000 C5 C 0.199769220000 0.945042160000 0.425480130000 1.000000000000 C6 C 0.483010290000 0.466206840000 0.548619540000 1.000000000000 C7 C 0.350643180000 0.065977330000 0.376732380000 1.000000000000 C8 C 0.237823330000 0.055839930000 0.290219920000 1.000000000000 C9 C 0.410187760000 0.159612360000 0.438410010000 1.000000000000 C10 C 0.186136970000 0.140254120000 0.266820230000 1.000000000000 C11 C 0.440704210000 0.758173270000 0.569952240000 1.000000000000 C12 C 0.136578120000 0.426492930000 0.282183820000 1.000000000000 C13 C 0.252142460000 0.660655980000 0.412191960000 1.000000000000 C14 C 0.298888920000 0.167650890000 0.356500400000 1.000000000000 C15 C 0.421689590000 0.364089600000 0.484240660000 1.000000000000 C16 C 0.137903260000 0.624307630000 0.319676750000 1.000000000000 C17 C 0.197564670000 0.743310450000 0.386503950000 1.000000000000 C18 C 0.190783330000 0.344463430000 0.307776600000 1.000000000000 C19 C 0.251370470000 0.463467090000 0.375133020000 1.000000000000 C20 C 0.307187670000 0.370709580000 0.399854750000 1.000000000000 C21 C 0.371002420000 0.471515760000 0.465882410000 1.000000000000 N1 N 0.382899180000 0.667484130000 0.510317560000 1.000000000000 H1 H 0.045168700000 0.970277370000 0.313960000000 1.000000000000 H2 H 0.148505820000 1.177457000000 0.429932410000 1.000000000000 H3 H 0.539625170000 0.746991790000 0.641874130000 1.000000000000 H4 H 0.038031890000 0.620470850000 0.243905340000 1.000000000000 H5 H 0.244911570000 1.035067070000 0.476038790000 1.000000000000 H6 H 0.521554680000 0.385500080000 0.562753790000 1.000000000000 H7 H 0.341158290000 -0.089904010000 0.341193240000 1.000000000000 H8 H 0.234227140000 -0.099221130000 0.259153780000 1.000000000000 H9 H 0.449291260000 0.081329600000 0.453409270000 1.000000000000 H10 H 0.140175900000 0.054607060000 0.216604660000 1.000000000000 H11 H 0.446669390000 0.915133630000 0.602850700000 1.000000000000 H12 H 0.091985060000 0.332914890000 0.231487470000 1.000000000000 H13 H 0.296440340000 0.753049450000 0.462490000000 1.000000000000 #END data_mol4_opt_14-QR-14-6560-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.1037 _cell_length_b 9.4092 _cell_length_c 21.1062 _cell_angle_alpha 90.0 _cell_angle_beta 63.6579 _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 0.040116990000 0.712427080000 0.248368790000 1.000000000000 C2 C -0.038406500000 0.678855900000 0.201863550000 1.000000000000 C3 C 0.386864120000 0.110276190000 -0.137464900000 1.000000000000 C4 C 0.201359470000 0.650136200000 0.239767790000 1.000000000000 C5 C 0.046324520000 0.583797720000 0.147919380000 1.000000000000 C6 C 0.548101330000 0.056377180000 -0.140932670000 1.000000000000 C7 C 0.834588570000 0.089223530000 -0.045770540000 1.000000000000 C8 C 0.803405550000 0.228727310000 0.056651200000 1.000000000000 C9 C 0.777574610000 0.045382610000 -0.094147050000 1.000000000000 C10 C 0.714890060000 0.322896520000 0.109282060000 1.000000000000 C11 C 0.290098660000 0.208788800000 -0.083528270000 1.000000000000 C12 C 0.458342370000 0.483975150000 0.172798050000 1.000000000000 C13 C 0.302874250000 0.418753420000 0.082057450000 1.000000000000 C14 C 0.731555740000 0.189541920000 0.008007950000 1.000000000000 C15 C 0.611296330000 0.100075590000 -0.091527810000 1.000000000000 C16 C 0.293277040000 0.550711430000 0.184141380000 1.000000000000 C17 C 0.214508460000 0.516544470000 0.137159530000 1.000000000000 C18 C 0.545951450000 0.387062200000 0.118056390000 1.000000000000 C19 C 0.467754090000 0.351267190000 0.070275990000 1.000000000000 C20 C 0.565057560000 0.248322770000 0.013409610000 1.000000000000 C21 C 0.503807440000 0.201063180000 -0.038362420000 1.000000000000 N1 N 0.344969680000 0.251977760000 -0.036609290000 1.000000000000 H1 H -0.028866730000 0.787977640000 0.290807870000 1.000000000000 H2 H -0.166227290000 0.729242390000 0.209491740000 1.000000000000 H3 H 0.334576500000 0.078898780000 -0.174540510000 1.000000000000 H4 H 0.261576700000 0.675607130000 0.275172760000 1.000000000000 H5 H -0.013256810000 0.557932910000 0.112370480000 1.000000000000 H6 H 0.629027720000 -0.020098090000 -0.181296980000 1.000000000000 H7 H 0.961191090000 0.048264070000 -0.047094750000 1.000000000000 H8 H 0.931535470000 0.180322370000 0.050026920000 1.000000000000 H9 H 0.856671710000 -0.030967730000 -0.134867810000 1.000000000000 H10 H 0.770297400000 0.351724420000 0.145814140000 1.000000000000 H11 H 0.161652320000 0.254035520000 -0.078863530000 1.000000000000 H12 H 0.520932510000 0.508205660000 0.207589540000 1.000000000000 H13 H 0.241109500000 0.394601990000 0.047448570000 1.000000000000 #END data_mol4_opt_5-QR-5-433-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 48.6771 _cell_length_b 4.4369 _cell_length_c 16.3418 _cell_angle_alpha 90.0 _cell_angle_beta 23.9689 _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 0.374534680000 1.107890590000 0.962019860000 1.000000000000 C2 C 0.374653320000 1.008608030000 1.044440410000 1.000000000000 C3 C 0.647242060000 1.529956110000 0.666998290000 1.000000000000 C4 C 0.422376030000 1.307243920000 0.804715120000 1.000000000000 C5 C 0.422624470000 1.111256110000 0.967451880000 1.000000000000 C6 C 0.692657430000 1.726039270000 0.508688830000 1.000000000000 C7 C 0.726522880000 2.077233640000 0.215587960000 1.000000000000 C8 C 0.670715430000 2.042256080000 0.234356140000 1.000000000000 C9 C 0.733387050000 2.006416380000 0.277337160000 1.000000000000 C10 C 0.622333580000 1.935664260000 0.315307240000 1.000000000000 C11 C 0.596010710000 1.413083970000 0.755884340000 1.000000000000 C12 C 0.523219890000 1.622184310000 0.560060330000 1.000000000000 C13 C 0.522850380000 1.426467400000 0.723186970000 1.000000000000 C14 C 0.673659310000 1.952581630000 0.310643620000 1.000000000000 C15 C 0.686985050000 1.803588570000 0.440636750000 1.000000000000 C16 C 0.473078160000 1.418635150000 0.720854180000 1.000000000000 C17 C 0.473352320000 1.319161210000 0.803586050000 1.000000000000 C18 C 0.572340540000 1.728237620000 0.480322770000 1.000000000000 C19 C 0.573151180000 1.630234320000 0.562681820000 1.000000000000 C20 C 0.625898020000 1.748675510000 0.473728010000 1.000000000000 C21 C 0.633191780000 1.673353550000 0.540132780000 1.000000000000 N1 N 0.589222850000 1.480272230000 0.696295970000 1.000000000000 H1 H 0.336161750000 1.024211690000 1.024864450000 1.000000000000 H2 H 0.336354570000 0.850636540000 1.169049840000 1.000000000000 H3 H 0.650179520000 1.465982600000 0.722871690000 1.000000000000 H4 H 0.422402990000 1.383274900000 0.741527570000 1.000000000000 H5 H 0.422837280000 1.036023890000 1.030033750000 1.000000000000 H6 H 0.733313610000 1.824110110000 0.433822860000 1.000000000000 H7 H 0.761547850000 2.231987030000 0.091211940000 1.000000000000 H8 H 0.708611890000 2.199174120000 0.109149330000 1.000000000000 H9 H 0.773710450000 2.102222940000 0.204309940000 1.000000000000 H10 H 0.620520120000 2.005057050000 0.256624210000 1.000000000000 H11 H 0.558955270000 1.257122180000 0.881799640000 1.000000000000 H12 H 0.524167750000 1.700600950000 0.494550020000 1.000000000000 H13 H 0.522039630000 1.348877170000 0.787841410000 1.000000000000 #END data_mol4_opt_4-QR-4-4301-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.1342 _cell_length_b 4.2226 _cell_length_c 20.3549 _cell_angle_alpha 90.0 _cell_angle_beta 92.5221 _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 0.700454900000 0.677371720000 0.540262710000 1.000000000000 C2 C 0.568477300000 0.638942190000 0.583125180000 1.000000000000 C3 C 0.598371720000 -0.366459710000 0.937256030000 1.000000000000 C4 C 0.850433800000 0.542113370000 0.555104460000 1.000000000000 C5 C 0.589835150000 0.466188630000 0.639768200000 1.000000000000 C6 C 0.753384600000 -0.492205980000 0.946233440000 1.000000000000 C7 C 1.146189510000 -0.507650550000 0.861702960000 1.000000000000 C8 C 1.234119830000 -0.274429710000 0.759093170000 1.000000000000 C9 C 1.033884370000 -0.565037930000 0.907692950000 1.000000000000 C10 C 1.207693650000 -0.101377010000 0.703780920000 1.000000000000 C11 C 0.565246960000 -0.184741040000 0.880302210000 1.000000000000 C12 C 1.027414570000 0.216818370000 0.631279250000 1.000000000000 C13 C 0.767876520000 0.143718060000 0.715003830000 1.000000000000 C14 C 1.106660010000 -0.321690660000 0.804656610000 1.000000000000 C15 C 0.872759820000 -0.437502060000 0.899250370000 1.000000000000 C16 C 0.876943190000 0.360633110000 0.613672950000 1.000000000000 C17 C 0.744203700000 0.321441810000 0.657026900000 1.000000000000 C18 C 1.050667390000 0.040287800000 0.688795050000 1.000000000000 C19 C 0.917778750000 -0.000721970000 0.733141740000 1.000000000000 C20 C 0.948305410000 -0.188549670000 0.793245530000 1.000000000000 C21 C 0.828086580000 -0.249565730000 0.842626150000 1.000000000000 N1 N 0.673488550000 -0.129065240000 0.835461010000 1.000000000000 H1 H 0.681334570000 0.814961690000 0.495598790000 1.000000000000 H2 H 0.450533950000 0.747838930000 0.570565250000 1.000000000000 H3 H 0.504027870000 -0.403891560000 0.972379000000 1.000000000000 H4 H 0.951317660000 0.571023470000 0.522468470000 1.000000000000 H5 H 0.489419500000 0.436523980000 0.672575350000 1.000000000000 H6 H 0.786635430000 -0.634382990000 0.989205520000 1.000000000000 H7 H 1.269725230000 -0.603287840000 0.867535630000 1.000000000000 H8 H 1.353142760000 -0.381933350000 0.770337100000 1.000000000000 H9 H 1.064910340000 -0.706609440000 0.950949170000 1.000000000000 H10 H 1.304921450000 -0.066861290000 0.669676350000 1.000000000000 H11 H 0.444013700000 -0.080605450000 0.871307640000 1.000000000000 H12 H 1.129799090000 0.242577050000 0.599223040000 1.000000000000 H13 H 0.666468910000 0.117671700000 0.746865740000 1.000000000000 #END data_mol4_opt_14-QR-14-5744-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6062 _cell_length_b 13.0392 _cell_length_c 24.7373 _cell_angle_alpha 90.0 _cell_angle_beta 137.0095 _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 0.390888430000 0.068884000000 0.627271320000 1.000000000000 C2 C 0.532900560000 0.155522170000 0.678478650000 1.000000000000 C3 C 0.607571490000 0.298503820000 1.022218430000 1.000000000000 C4 C 0.246808540000 -0.000961630000 0.631025000000 1.000000000000 C5 C 0.527257920000 0.170119860000 0.732168090000 1.000000000000 C6 C 0.454007020000 0.223895730000 1.019638410000 1.000000000000 C7 C 0.036531500000 -0.013590830000 0.908607220000 1.000000000000 C8 C -0.078911630000 -0.104549440000 0.802248980000 1.000000000000 C9 C 0.161558490000 0.064173810000 0.961598660000 1.000000000000 C10 C -0.067231130000 -0.116064420000 0.750277990000 1.000000000000 C11 C 0.625321960000 0.289682910000 0.969117100000 1.000000000000 C12 C 0.092365490000 -0.056913290000 0.692599090000 1.000000000000 C13 C 0.372146960000 0.113107050000 0.792807160000 1.000000000000 C14 C 0.060573940000 -0.019184110000 0.855872470000 1.000000000000 C15 C 0.320916710000 0.142200500000 0.965102270000 1.000000000000 C16 C 0.236530770000 0.011885250000 0.686216960000 1.000000000000 C17 C 0.379540340000 0.099116440000 0.737967620000 1.000000000000 C18 C 0.084984290000 -0.042873580000 0.746994660000 1.000000000000 C19 C 0.229078750000 0.044778530000 0.799782640000 1.000000000000 C20 C 0.215613180000 0.056211430000 0.856216160000 1.000000000000 C21 C 0.350123300000 0.139426580000 0.913143690000 1.000000000000 N1 N 0.503858580000 0.214625530000 0.917468290000 1.000000000000 H1 H 0.397551440000 0.058542250000 0.585095860000 1.000000000000 H2 H 0.645984450000 0.210045550000 0.674662700000 1.000000000000 H3 H 0.712318540000 0.362147560000 1.063371200000 1.000000000000 H4 H 0.138210070000 -0.067118190000 0.591999940000 1.000000000000 H5 H 0.635455090000 0.236112370000 0.771327820000 1.000000000000 H6 H 0.432517130000 0.226328570000 1.059119060000 1.000000000000 H7 H -0.085565470000 -0.073742520000 0.905319700000 1.000000000000 H8 H -0.194657960000 -0.160026710000 0.804595590000 1.000000000000 H9 H 0.142357520000 0.067867610000 1.001516450000 1.000000000000 H10 H -0.173228660000 -0.180923270000 0.710028670000 1.000000000000 H11 H 0.745062520000 0.347117200000 0.969226950000 1.000000000000 H12 H -0.017998010000 -0.123507100000 0.653993010000 1.000000000000 H13 H 0.481322190000 0.179141020000 0.831139000000 1.000000000000 #END data_mol4_opt_33-QR-33-757-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0984 _cell_length_b 4.6325 _cell_length_c 20.1229 _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 0.885045900000 0.494411850000 0.309095630000 1.000000000000 C2 C 0.812174610000 0.501694180000 0.353841250000 1.000000000000 C3 C 0.763841250000 -0.438244340000 0.706621850000 1.000000000000 C4 C 0.956432340000 0.320641220000 0.321627160000 1.000000000000 C5 C 0.812539970000 0.334979650000 0.410009450000 1.000000000000 C6 C 0.838555050000 -0.604729000000 0.713209570000 1.000000000000 C7 C 1.047229350000 -0.746206410000 0.622916520000 1.000000000000 C8 C 1.109043680000 -0.559001900000 0.519246040000 1.000000000000 C9 C 0.983625400000 -0.762908570000 0.670493860000 1.000000000000 C10 C 1.105985310000 -0.390393960000 0.464486130000 1.000000000000 C11 C 0.757763260000 -0.259443310000 0.650325520000 1.000000000000 C12 C 1.030097010000 -0.037643170000 0.394916170000 1.000000000000 C13 C 0.886943440000 -0.021063040000 0.482349890000 1.000000000000 C14 C 1.038004970000 -0.561403940000 0.566624830000 1.000000000000 C15 C 0.905769470000 -0.592769270000 0.664529530000 1.000000000000 C16 C 0.958990000000 0.144186540000 0.379637230000 1.000000000000 C17 C 0.885662260000 0.151006890000 0.424885280000 1.000000000000 C18 C 1.031233530000 -0.208461670000 0.451925430000 1.000000000000 C19 C 0.957702290000 -0.203302690000 0.498170170000 1.000000000000 C20 C 0.961993900000 -0.386946890000 0.557652970000 1.000000000000 C21 C 0.893927140000 -0.404468330000 0.608736490000 1.000000000000 N1 N 0.819098730000 -0.242973810000 0.603950470000 1.000000000000 H1 H 0.883629610000 0.627878210000 0.264840360000 1.000000000000 H2 H 0.756197600000 0.640686120000 0.343100590000 1.000000000000 H3 H 0.711089910000 -0.442335080000 0.743092070000 1.000000000000 H4 H 1.012106460000 0.314647390000 0.287550810000 1.000000000000 H5 H 0.757067320000 0.340123060000 0.444249530000 1.000000000000 H6 H 0.847222700000 -0.747006190000 0.755560920000 1.000000000000 H7 H 1.107056210000 -0.874680050000 0.626852500000 1.000000000000 H8 H 1.165700130000 -0.697004060000 0.528649840000 1.000000000000 H9 H 0.991144460000 -0.903904340000 0.713162360000 1.000000000000 H10 H 1.160073770000 -0.389991260000 0.428996520000 1.000000000000 H11 H 0.699698410000 -0.123889030000 0.643206330000 1.000000000000 H12 H 1.086375770000 -0.047020410000 0.361392470000 1.000000000000 H13 H 0.831169550000 -0.012261770000 0.515663930000 1.000000000000 #END data_mol4_opt_19-QR-19-228-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.3777 _cell_length_b 4.1753 _cell_length_c 12.5678 _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 0.364246190000 0.783950270000 0.716314070000 1.000000000000 C2 C 0.405352230000 0.929844120000 0.666951770000 1.000000000000 C3 C 0.476244830000 0.860029390000 0.020365340000 1.000000000000 C4 C 0.331646080000 0.610214990000 0.657275740000 1.000000000000 C5 C 0.412816930000 0.898321000000 0.559759380000 1.000000000000 C6 C 0.441360390000 0.677995850000 -0.029650800000 1.000000000000 C7 C 0.329072960000 0.231096780000 0.038119390000 1.000000000000 C8 C 0.285291970000 0.142404550000 0.205047670000 1.000000000000 C9 C 0.366043490000 0.355835290000 -0.020840510000 1.000000000000 C10 C 0.279284660000 0.180319260000 0.311035770000 1.000000000000 C11 C 0.471483760000 0.905715630000 0.130745680000 1.000000000000 C12 C 0.306233690000 0.397428740000 0.481262380000 1.000000000000 C13 C 0.386893630000 0.685147160000 0.385334030000 1.000000000000 C14 C 0.325824870000 0.284125430000 0.150038810000 1.000000000000 C15 C 0.402539080000 0.544372370000 0.029447300000 1.000000000000 C16 C 0.338310880000 0.572467290000 0.545477850000 1.000000000000 C17 C 0.379699930000 0.719297210000 0.495408390000 1.000000000000 C18 C 0.313446680000 0.363507750000 0.372063760000 1.000000000000 C19 C 0.355040900000 0.511130940000 0.320347430000 1.000000000000 C20 C 0.361057510000 0.468992010000 0.204971760000 1.000000000000 C21 C 0.400618200000 0.603208730000 0.141699060000 1.000000000000 N1 N 0.435799150000 0.784637780000 0.188358640000 1.000000000000 H1 H 0.358908540000 0.811377110000 0.801318900000 1.000000000000 H2 H 0.430790020000 1.066604400000 0.714992810000 1.000000000000 H3 H 0.506471380000 0.966008710000 -0.022682260000 1.000000000000 H4 H 0.300259070000 0.498589080000 0.694762040000 1.000000000000 H5 H 0.444128810000 1.009405160000 0.521865210000 1.000000000000 H6 H 0.442971720000 0.634126930000 -0.114693270000 1.000000000000 H7 H 0.300929460000 0.086913140000 0.000769770000 1.000000000000 H8 H 0.259398120000 0.003186800000 0.158937350000 1.000000000000 H9 H 0.368249320000 0.314496580000 -0.105918230000 1.000000000000 H10 H 0.248493160000 0.072384530000 0.351856970000 1.000000000000 H11 H 0.498314550000 1.048526380000 0.173469710000 1.000000000000 H12 H 0.274649940000 0.283517500000 0.517297530000 1.000000000000 H13 H 0.418213450000 0.797772330000 0.349410850000 1.000000000000 #END data_mol4_opt_19-QR-19-3205-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.3507 _cell_length_b 4.0428 _cell_length_c 21.389 _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 0.827498680000 0.179719010000 0.748126940000 1.000000000000 C2 C 0.771811700000 0.362189920000 0.710457230000 1.000000000000 C3 C 0.855700530000 1.044687160000 0.347127260000 1.000000000000 C4 C 0.903509360000 0.100260360000 0.725925180000 1.000000000000 C5 C 0.793551490000 0.460588250000 0.651515480000 1.000000000000 C6 C 0.933586590000 0.952916200000 0.330565180000 1.000000000000 C7 C 1.109286750000 0.503519310000 0.398375620000 1.000000000000 C8 C 1.131693340000 0.233632000000 0.499197550000 1.000000000000 C9 C 1.063479750000 0.676219240000 0.356653420000 1.000000000000 C10 C 1.107614350000 0.140880660000 0.557043620000 1.000000000000 C11 C 0.828050870000 0.953621960000 0.406961900000 1.000000000000 C12 C 1.005034640000 0.124983470000 0.639701870000 1.000000000000 C13 C 0.895274820000 0.481959880000 0.566230180000 1.000000000000 C14 C 1.078501210000 0.416945580000 0.458604320000 1.000000000000 C15 C 0.982804060000 0.773941890000 0.372937990000 1.000000000000 C16 C 0.928158260000 0.198856180000 0.664769610000 1.000000000000 C17 C 0.872175860000 0.382751200000 0.626637510000 1.000000000000 C18 C 1.027893550000 0.223870410000 0.579774160000 1.000000000000 C19 C 0.971900430000 0.409149130000 0.540661820000 1.000000000000 C20 C 0.998738970000 0.507514580000 0.477763020000 1.000000000000 C21 C 0.949604430000 0.692000690000 0.432974310000 1.000000000000 N1 N 0.872265490000 0.787022260000 0.447666790000 1.000000000000 H1 H 0.809254160000 0.103832440000 0.794708540000 1.000000000000 H2 H 0.711854600000 0.422865080000 0.728826390000 1.000000000000 H3 H 0.816378330000 1.181970900000 0.315698650000 1.000000000000 H4 H 0.946118470000 -0.038877100000 0.754585520000 1.000000000000 H5 H 0.751201710000 0.599713220000 0.622658740000 1.000000000000 H6 H 0.958457960000 1.015542350000 0.285035490000 1.000000000000 H7 H 1.170960200000 0.427025220000 0.386556100000 1.000000000000 H8 H 1.192166620000 0.170862620000 0.482071590000 1.000000000000 H9 H 1.087321610000 0.741023560000 0.310937810000 1.000000000000 H10 H 1.148274030000 0.002113580000 0.587351480000 1.000000000000 H11 H 0.766705690000 1.021230680000 0.421941170000 1.000000000000 H12 H 1.048581120000 -0.013603430000 0.667680170000 1.000000000000 H13 H 0.852200180000 0.619628430000 0.538397670000 1.000000000000 #END data_mol4_opt_19-QR-19-1764-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.5592 _cell_length_b 4.197 _cell_length_c 27.2806 _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 0.965587520000 0.538212500000 0.113680470000 1.000000000000 C2 C 0.916012740000 0.688728210000 0.154428200000 1.000000000000 C3 C 0.269581240000 0.614787340000 0.226617760000 1.000000000000 C4 C 0.906647330000 0.361152880000 0.081449470000 1.000000000000 C5 C 0.808714780000 0.658333350000 0.161918120000 1.000000000000 C6 C 0.219333210000 0.434417060000 0.191581070000 1.000000000000 C7 C 0.286861090000 -0.013095050000 0.079131950000 1.000000000000 C8 C 0.454018590000 -0.105905040000 0.035511380000 1.000000000000 C9 C 0.227888720000 0.112976050000 0.116085320000 1.000000000000 C10 C 0.560184690000 -0.070166510000 0.029588780000 1.000000000000 C11 C 0.380125620000 0.658595300000 0.221907310000 1.000000000000 C12 C 0.730570440000 0.146938970000 0.056364770000 1.000000000000 C13 C 0.634304690000 0.442523970000 0.136442820000 1.000000000000 C14 C 0.398938170000 0.038228580000 0.075916890000 1.000000000000 C15 C 0.278355610000 0.300723650000 0.152645960000 1.000000000000 C16 C 0.794735510000 0.324592190000 0.088138100000 1.000000000000 C17 C 0.744465030000 0.475876330000 0.129187110000 1.000000000000 C18 C 0.621253490000 0.114315010000 0.063587930000 1.000000000000 C19 C 0.569413340000 0.265215350000 0.104964140000 1.000000000000 C20 C 0.453966930000 0.223552570000 0.111080470000 1.000000000000 C21 C 0.390755890000 0.358053120000 0.150739210000 1.000000000000 N1 N 0.437654020000 0.537705430000 0.186088420000 1.000000000000 H1 H 1.050669130000 0.564874940000 0.108310310000 1.000000000000 H2 H 0.963981150000 0.828037040000 0.179580210000 1.000000000000 H3 H 0.226611200000 0.720559980000 0.256955860000 1.000000000000 H4 H 0.944286340000 0.246141400000 0.050321700000 1.000000000000 H5 H 0.770669650000 0.772770210000 0.192974470000 1.000000000000 H6 H 0.134181200000 0.391651140000 0.193185830000 1.000000000000 H7 H 0.249406480000 -0.157162530000 0.050986680000 1.000000000000 H8 H 0.407837230000 -0.245491940000 0.009678650000 1.000000000000 H9 H 0.142700570000 0.072779030000 0.118281430000 1.000000000000 H10 H 0.601085980000 -0.180332420000 -0.001064240000 1.000000000000 H11 H 0.423056610000 0.799723480000 0.248891060000 1.000000000000 H12 H 0.766705750000 0.030421930000 0.024962460000 1.000000000000 H13 H 0.598262330000 0.558033990000 0.167552350000 1.000000000000 #END data_mol4_opt_19-QR-19-3031-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.202 _cell_length_b 8.1925 _cell_length_c 40.5408 _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 0.700077360000 0.987925370000 0.770063630000 1.000000000000 C2 C 0.744588410000 0.853165840000 0.791688630000 1.000000000000 C3 C 1.763161290000 0.858476210000 0.968818410000 1.000000000000 C4 C 0.830974280000 1.136678780000 0.777282310000 1.000000000000 C5 C 0.918908350000 0.870584660000 0.819996800000 1.000000000000 C6 C 1.884162550000 1.012698610000 0.973094390000 1.000000000000 C7 C 1.883273980000 1.410894900000 0.930260290000 1.000000000000 C8 C 1.643034550000 1.505798930000 0.878804880000 1.000000000000 C9 C 1.946208270000 1.295545410000 0.953423940000 1.000000000000 C10 C 1.468632230000 1.483218220000 0.851169890000 1.000000000000 C11 C 1.580249130000 0.829320450000 0.940371310000 1.000000000000 C12 C 1.153478470000 1.308169100000 0.815147480000 1.000000000000 C13 C 1.238511430000 1.043190930000 0.857391080000 1.000000000000 C14 C 1.696328610000 1.375349490000 0.901775710000 1.000000000000 C15 C 1.823643230000 1.135187540000 0.949423660000 1.000000000000 C16 C 1.013928360000 1.159110240000 0.806546640000 1.000000000000 C17 C 1.059245370000 1.023554510000 0.828418630000 1.000000000000 C18 C 1.331548440000 1.327421450000 0.843889610000 1.000000000000 C19 C 1.378724550000 1.191639770000 0.866258910000 1.000000000000 C20 C 1.567952630000 1.217972550000 0.896286040000 1.000000000000 C21 C 1.634908580000 1.094476510000 0.921157330000 1.000000000000 N1 N 1.519211520000 0.940542180000 0.917787490000 1.000000000000 H1 H 0.561327860000 0.971914530000 0.747745290000 1.000000000000 H2 H 0.639085750000 0.736247240000 0.785567430000 1.000000000000 H3 H 1.805107860000 0.761808810000 0.986521020000 1.000000000000 H4 H 0.797421090000 1.239681310000 0.760816190000 1.000000000000 H5 H 0.953207390000 0.768037710000 0.836547920000 1.000000000000 H6 H 2.026966780000 1.042942990000 0.994546610000 1.000000000000 H7 H 1.975072780000 1.533883750000 0.933007160000 1.000000000000 H8 H 1.747063330000 1.623902160000 0.884265400000 1.000000000000 H9 H 2.088491820000 1.323548120000 0.975021370000 1.000000000000 H10 H 1.429539110000 1.582678680000 0.833973690000 1.000000000000 H11 H 1.479744240000 0.708839410000 0.936039950000 1.000000000000 H12 H 1.123053090000 1.412635830000 0.798969050000 1.000000000000 H13 H 1.269185460000 0.939715370000 0.873470850000 1.000000000000 #END data_mol4_opt_2-QR-2-8090-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.8962 _cell_length_b 15.7669 _cell_length_c 82.5218 _cell_angle_alpha 167.3276 _cell_angle_beta 17.8734 _cell_angle_gamma 150.9254 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 0.118137010000 0.199659740000 0.681506620000 1.000000000000 C2 C -0.333635130000 0.501896560000 0.818661560000 1.000000000000 C3 C -2.142860210000 3.467820520000 1.731533330000 1.000000000000 C4 C 0.298743190000 0.385405330000 0.690278640000 1.000000000000 C5 C -0.593486090000 0.982450060000 0.961180320000 1.000000000000 C6 C -1.920517260000 3.605105340000 1.723602320000 1.000000000000 C7 C -0.796022830000 3.060144870000 1.425739330000 1.000000000000 C8 C -0.106709760000 2.241727180000 1.142400880000 1.000000000000 C9 C -1.231575140000 3.397513180000 1.567384790000 1.000000000000 C10 C 0.136901290000 1.770548460000 1.004450750000 1.000000000000 C11 C -1.902110930000 2.980137910000 1.590638590000 1.000000000000 C12 C 0.205002350000 1.092850190000 0.852527900000 1.000000000000 C13 C -0.680995690000 1.682886860000 1.120898850000 1.000000000000 C14 C -0.565814020000 2.569032750000 1.285870800000 1.000000000000 C15 C -1.466932020000 3.261921410000 1.577842180000 1.000000000000 C16 C 0.037740370000 0.884085710000 0.836753540000 1.000000000000 C17 C -0.418007580000 1.190164810000 0.975352090000 1.000000000000 C18 C -0.056070490000 1.581395510000 0.996914260000 1.000000000000 C19 C -0.517813240000 1.896071540000 1.138231910000 1.000000000000 C20 C -0.780228760000 2.409414160000 1.287953100000 1.000000000000 C21 C -1.247768470000 2.772174760000 1.440079590000 1.000000000000 N1 N -1.478957360000 2.650204440000 1.452638780000 1.000000000000 H1 H 0.319137930000 -0.180230940000 0.569572710000 1.000000000000 H2 H -0.471028960000 0.348440940000 0.809465560000 1.000000000000 H3 H -2.490907260000 3.722383970000 1.841546150000 1.000000000000 H4 H 0.643471380000 0.155395650000 0.585755200000 1.000000000000 H5 H -0.938315910000 1.214087670000 1.066057110000 1.000000000000 H6 H -2.087988140000 3.976522090000 1.828284730000 1.000000000000 H7 H -0.612428460000 3.158924020000 1.416108350000 1.000000000000 H8 H 0.040435430000 2.383944460000 1.147755530000 1.000000000000 H9 H -1.404377490000 3.770382310000 1.673246020000 1.000000000000 H10 H 0.483515510000 1.526436160000 0.896738610000 1.000000000000 H11 H -2.065811140000 2.856439840000 1.591760110000 1.000000000000 H12 H 0.549635480000 0.868031630000 0.749131720000 1.000000000000 H13 H -1.022790900000 1.906392170000 1.223568300000 1.000000000000 #END data_mol4_opt_2-QR-2-4564-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.231 _cell_length_b 14.6377 _cell_length_c 17.9283 _cell_angle_alpha 92.3831 _cell_angle_beta 46.3545 _cell_angle_gamma 110.37420000000002 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 0.964632390000 0.258442840000 0.545417840000 1.000000000000 C2 C 1.427757270000 0.340458930000 0.457383230000 1.000000000000 C3 C 3.014520810000 0.433384290000 -0.193405010000 1.000000000000 C4 C 0.735107240000 0.184389830000 0.527993170000 1.000000000000 C5 C 1.649685960000 0.346351790000 0.354116140000 1.000000000000 C6 C 2.750351780000 0.354228840000 -0.200326270000 1.000000000000 C7 C 1.579146110000 0.121529030000 -0.019369630000 1.000000000000 C8 C 0.925409890000 0.044411510000 0.176009130000 1.000000000000 C9 C 2.016165490000 0.194569490000 -0.111505380000 1.000000000000 C10 C 0.719157510000 0.041734050000 0.276632640000 1.000000000000 C11 C 2.814043340000 0.433695710000 -0.090216990000 1.000000000000 C12 C 0.738568840000 0.114586290000 0.398911420000 1.000000000000 C13 C 1.646045010000 0.275862370000 0.226987510000 1.000000000000 C14 C 1.391005800000 0.125163960000 0.083560090000 1.000000000000 C15 C 2.295378050000 0.276992970000 -0.106069900000 1.000000000000 C16 C 0.955831130000 0.188148480000 0.421494300000 1.000000000000 C17 C 1.422663570000 0.270738260000 0.332526000000 1.000000000000 C18 C 0.960897060000 0.119724880000 0.294133390000 1.000000000000 C19 C 1.432028370000 0.202851980000 0.203473980000 1.000000000000 C20 C 1.651573700000 0.205056710000 0.094488700000 1.000000000000 C21 C 2.119487170000 0.283440860000 -0.004270810000 1.000000000000 N1 N 2.391209830000 0.362946100000 -0.000651600000 1.000000000000 H1 H 0.794215200000 0.254980650000 0.626684860000 1.000000000000 H2 H 1.604086870000 0.398431620000 0.472733030000 1.000000000000 H3 H 3.364608640000 0.493846220000 -0.264159250000 1.000000000000 H4 H 0.381767450000 0.121716250000 0.595031880000 1.000000000000 H5 H 2.002878430000 0.408835280000 0.286795620000 1.000000000000 H6 H 2.885103850000 0.349684280000 -0.277617780000 1.000000000000 H7 H 1.361834890000 0.058203300000 -0.022293790000 1.000000000000 H8 H 0.741960350000 -0.014819960000 0.162878550000 1.000000000000 H9 H 2.156663810000 0.191278840000 -0.189467260000 1.000000000000 H10 H 0.366824200000 -0.019614180000 0.346001280000 1.000000000000 H11 H 3.011261640000 0.495049890000 -0.081115300000 1.000000000000 H12 H 0.385365460000 0.051195960000 0.464876980000 1.000000000000 H13 H 1.996556720000 0.338641760000 0.161406960000 1.000000000000 #END data_mol4_opt_14-QR-14-4281-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1273 _cell_length_b 22.1308 _cell_length_c 20.1839 _cell_angle_alpha 90.0 _cell_angle_beta 130.4885 _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 0.003253730000 0.554639520000 0.112408360000 1.000000000000 C2 C -0.056037940000 0.573442680000 0.037796110000 1.000000000000 C3 C 0.654611750000 0.906262600000 -0.029610500000 1.000000000000 C4 C 0.191146940000 0.592431820000 0.182381700000 1.000000000000 C5 C 0.074153370000 0.629580780000 0.035049980000 1.000000000000 C6 C 0.834028030000 0.940009560000 0.044001310000 1.000000000000 C7 C 1.086039710000 0.925475780000 0.255602680000 1.000000000000 C8 C 0.984492440000 0.844150510000 0.322533210000 1.000000000000 C9 C 1.055116540000 0.950002750000 0.189999060000 1.000000000000 C10 C 0.852050660000 0.788301070000 0.322531940000 1.000000000000 C11 C 0.511830100000 0.847834760000 -0.032515410000 1.000000000000 C12 C 0.523742560000 0.691718910000 0.251250920000 1.000000000000 C13 C 0.406689700000 0.728030460000 0.104699570000 1.000000000000 C14 C 0.936253040000 0.865939650000 0.249582900000 1.000000000000 C15 C 0.869843280000 0.915857630000 0.113244390000 1.000000000000 C16 C 0.330409990000 0.651200870000 0.181704270000 1.000000000000 C17 C 0.271342400000 0.670316530000 0.106611780000 1.000000000000 C18 C 0.657509820000 0.748994300000 0.249222210000 1.000000000000 C19 C 0.600787880000 0.768870890000 0.173869510000 1.000000000000 C20 C 0.747578430000 0.829635840000 0.174825090000 1.000000000000 C21 C 0.715349610000 0.855898600000 0.104605630000 1.000000000000 N1 N 0.539893090000 0.823886850000 0.030780200000 1.000000000000 H1 H -0.101866880000 0.510017170000 0.113455210000 1.000000000000 H2 H -0.205461890000 0.542891360000 -0.017022390000 1.000000000000 H3 H 0.622601130000 0.923457420000 -0.083858660000 1.000000000000 H4 H 0.236638870000 0.578194460000 0.239380290000 1.000000000000 H5 H 0.029498250000 0.644049290000 -0.021758300000 1.000000000000 H6 H 0.950608300000 0.985401670000 0.050240270000 1.000000000000 H7 H 1.227117420000 0.951005000000 0.314617670000 1.000000000000 H8 H 1.131416930000 0.873907910000 0.378104960000 1.000000000000 H9 H 1.169879160000 0.995300720000 0.195083380000 1.000000000000 H10 H 0.890294980000 0.772239540000 0.378042340000 1.000000000000 H11 H 0.367934200000 0.819567580000 -0.089614260000 1.000000000000 H12 H 0.571521530000 0.678353250000 0.308819860000 1.000000000000 H13 H 0.359423840000 0.741407040000 0.047642940000 1.000000000000 #END data_mol4_opt_15-QR-15-3503-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.476 _cell_length_b 4.0251 _cell_length_c 32.2753 _cell_angle_alpha 90.0 _cell_angle_beta 49.9154 _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 0.317081360000 0.539318980000 0.281869720000 1.000000000000 C2 C 0.321604370000 0.681653770000 0.239087250000 1.000000000000 C3 C 0.630915880000 0.665882550000 -0.089906530000 1.000000000000 C4 C 0.366418620000 0.381568720000 0.271222550000 1.000000000000 C5 C 0.375368580000 0.662596210000 0.186721070000 1.000000000000 C6 C 0.677038710000 0.504845000000 -0.095209910000 1.000000000000 C7 C 0.701778410000 0.089307840000 -0.008534720000 1.000000000000 C8 C 0.635418350000 -0.009632590000 0.088975000000 1.000000000000 C9 C 0.713466430000 0.209710630000 -0.053688070000 1.000000000000 C10 C 0.581423470000 0.014318040000 0.140045590000 1.000000000000 C11 C 0.573898210000 0.696898760000 -0.037455560000 1.000000000000 C12 C 0.475003100000 0.199433880000 0.203921950000 1.000000000000 C13 C 0.483279790000 0.478755670000 0.120369470000 1.000000000000 C14 C 0.643119480000 0.127101470000 0.043865480000 1.000000000000 C15 C 0.666387630000 0.377568410000 -0.049044470000 1.000000000000 C16 C 0.423105380000 0.357240890000 0.217164750000 1.000000000000 C17 C 0.427841450000 0.500320940000 0.173916580000 1.000000000000 C18 C 0.529999060000 0.178512710000 0.150773840000 1.000000000000 C19 C 0.535416170000 0.321262060000 0.106649860000 1.000000000000 C20 C 0.594327390000 0.292481780000 0.051274630000 1.000000000000 C21 C 0.606840970000 0.420856350000 0.002850100000 1.000000000000 N1 N 0.562355520000 0.581497110000 0.006479190000 1.000000000000 H1 H 0.274138450000 0.556788700000 0.323109760000 1.000000000000 H2 H 0.282039740000 0.805634990000 0.248290350000 1.000000000000 H3 H 0.637589750000 0.766253130000 -0.124509930000 1.000000000000 H4 H 0.363086880000 0.272841160000 0.303799740000 1.000000000000 H5 H 0.378958440000 0.770827200000 0.153995400000 1.000000000000 H6 H 0.722063250000 0.472657400000 -0.134604040000 1.000000000000 H7 H 0.737273450000 -0.039644340000 -0.011477240000 1.000000000000 H8 H 0.674366190000 -0.133816730000 0.080923530000 1.000000000000 H9 H 0.758188530000 0.179883090000 -0.093393410000 1.000000000000 H10 H 0.576062370000 -0.090130040000 0.173865860000 1.000000000000 H11 H 0.536099010000 0.822573210000 -0.031453340000 1.000000000000 H12 H 0.472622970000 0.089519020000 0.235955270000 1.000000000000 H13 H 0.485765990000 0.587765530000 0.088524540000 1.000000000000 #END data_mol4_opt_29-QR-29-2544-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.2291 _cell_length_b 7.8472 _cell_length_c 7.9817 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.896141450000 0.451992260000 0.706668130000 1.000000000000 C2 C 0.937893960000 0.563787090000 0.776667410000 1.000000000000 C3 C 1.284749870000 0.340560230000 0.949417690000 1.000000000000 C4 C 0.911017600000 0.289806520000 0.660786160000 1.000000000000 C5 C 0.993487200000 0.510549190000 0.799004370000 1.000000000000 C6 C 1.294073750000 0.175214300000 0.900174660000 1.000000000000 C7 C 1.212436590000 -0.184083670000 0.718101800000 1.000000000000 C8 C 1.112038980000 -0.217899080000 0.632590030000 1.000000000000 C9 C 1.257195660000 -0.093541300000 0.781862500000 1.000000000000 C10 C 1.057696740000 -0.159909880000 0.612418270000 1.000000000000 C11 C 1.228789790000 0.406292610000 0.930829170000 1.000000000000 C12 C 0.986125840000 0.065815560000 0.637928030000 1.000000000000 C13 C 1.067635740000 0.286257670000 0.774931220000 1.000000000000 C14 C 1.156372590000 -0.111728070000 0.701763730000 1.000000000000 C15 C 1.248408190000 0.077619300000 0.833784950000 1.000000000000 C16 C 0.968514790000 0.230184600000 0.682335150000 1.000000000000 C17 C 1.010740490000 0.342536920000 0.752808750000 1.000000000000 C18 C 1.042585830000 0.010105190000 0.660103910000 1.000000000000 C19 C 1.085741740000 0.122344210000 0.730802320000 1.000000000000 C20 C 1.144729880000 0.057902040000 0.751532890000 1.000000000000 C21 C 1.192749140000 0.155009360000 0.819530080000 1.000000000000 N1 N 1.185197820000 0.318964090000 0.869538210000 1.000000000000 H1 H 0.852302830000 0.496295490000 0.689891730000 1.000000000000 H2 H 0.925322740000 0.691830220000 0.812267000000 1.000000000000 H3 H 1.318863230000 0.418848370000 1.000763600000 1.000000000000 H4 H 0.879232690000 0.204246050000 0.607388500000 1.000000000000 H5 H 1.025440040000 0.595540430000 0.852317220000 1.000000000000 H6 H 1.336309940000 0.117165390000 0.911209520000 1.000000000000 H7 H 1.218529350000 -0.314850460000 0.677815630000 1.000000000000 H8 H 1.123401750000 -0.346847030000 0.596564140000 1.000000000000 H9 H 1.299704800000 -0.149457110000 0.793837540000 1.000000000000 H10 H 1.024503130000 -0.241162960000 0.559876850000 1.000000000000 H11 H 1.219550890000 0.536773590000 0.968201730000 1.000000000000 H12 H 0.954941160000 -0.021792840000 0.584533950000 1.000000000000 H13 H 1.098642960000 0.372898330000 0.827962920000 1.000000000000 #END data_mol4_opt_14-QR-14-231-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6788 _cell_length_b 12.8648 _cell_length_c 19.0457 _cell_angle_alpha 90.0 _cell_angle_beta 62.76420000000001 _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 0.878938860000 0.931959570000 0.628429030000 1.000000000000 C2 C 0.815665070000 0.845853960000 0.681050180000 1.000000000000 C3 C -0.487026610000 0.700425010000 1.024415730000 1.000000000000 C4 C 0.720243630000 1.001315390000 0.631065990000 1.000000000000 C5 C 0.595212280000 0.831274420000 0.734990310000 1.000000000000 C6 C -0.629162810000 0.775635210000 1.021704170000 1.000000000000 C7 C -0.599707050000 1.014119800000 0.909194080000 1.000000000000 C8 C -0.289117800000 1.104844760000 0.801567660000 1.000000000000 C9 C -0.687425290000 0.936214260000 0.962876880000 1.000000000000 C10 C -0.069674870000 1.116104180000 0.749151610000 1.000000000000 C11 C -0.256985190000 0.709048360000 0.970947940000 1.000000000000 C12 C 0.319957640000 1.056947020000 0.691919440000 1.000000000000 C13 C 0.197854390000 0.887717910000 0.794659350000 1.000000000000 C14 C -0.364856140000 1.019540570000 0.856147750000 1.000000000000 C15 C -0.543117210000 0.857756410000 0.966708830000 1.000000000000 C16 C 0.489173450000 0.988499910000 0.686507520000 1.000000000000 C17 C 0.424694640000 0.901762120000 0.739641180000 1.000000000000 C18 C 0.094970080000 1.042960710000 0.746595340000 1.000000000000 C19 C 0.027268180000 0.955548070000 0.800529970000 1.000000000000 C20 C -0.212032220000 0.943996620000 0.857059020000 1.000000000000 C21 C -0.306215050000 0.860388140000 0.914495470000 1.000000000000 N1 N -0.170908980000 0.784555480000 0.918930160000 1.000000000000 H1 H 1.054347330000 0.942309220000 0.586088350000 1.000000000000 H2 H 0.943695350000 0.791705960000 0.678097720000 1.000000000000 H3 H -0.547696360000 0.636398430000 1.065875230000 1.000000000000 H4 H 0.768112690000 1.067095440000 0.590990260000 1.000000000000 H5 H 0.546400800000 0.765651560000 0.775192860000 1.000000000000 H6 H -0.808479210000 0.773300470000 1.061371990000 1.000000000000 H7 H -0.707919270000 1.074501500000 0.905554760000 1.000000000000 H8 H -0.413637490000 1.160415950000 0.803486710000 1.000000000000 H9 H -0.866211560000 0.932621260000 1.002997050000 1.000000000000 H10 H -0.014172540000 1.180830700000 0.708094480000 1.000000000000 H11 H -0.138588540000 0.651071470000 0.971080260000 1.000000000000 H12 H 0.364492270000 1.123329490000 0.652416840000 1.000000000000 H13 H 0.153271600000 0.821957050000 0.833940880000 1.000000000000 #END data_mol4_opt_19-QR-19-1084-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.6813 _cell_length_b 4.8861 _cell_length_c 33.6676 _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 0.649267900000 0.629600410000 0.260230370000 1.000000000000 C2 C 0.761581680000 0.810602930000 0.244247470000 1.000000000000 C3 C 1.280876710000 1.956131090000 0.371082180000 1.000000000000 C4 C 0.616414340000 0.632471720000 0.299988780000 1.000000000000 C5 C 0.838236410000 0.989940200000 0.268437710000 1.000000000000 C6 C 1.236642760000 1.941042010000 0.410172010000 1.000000000000 C7 C 0.964790950000 1.549894010000 0.472723690000 1.000000000000 C8 C 0.779339380000 1.186917330000 0.458244370000 1.000000000000 C9 C 1.074986900000 1.733606650000 0.462270260000 1.000000000000 C10 C 0.706708790000 1.012847630000 0.433296660000 1.000000000000 C11 C 1.208227170000 1.778816810000 0.344031520000 1.000000000000 C12 C 0.665026420000 0.828757120000 0.366860660000 1.000000000000 C13 C 0.885230760000 1.182204270000 0.335201300000 1.000000000000 C14 C 0.894349450000 1.374241440000 0.444159580000 1.000000000000 C15 C 1.122154390000 1.752694260000 0.421968670000 1.000000000000 C16 C 0.694032580000 0.816623010000 0.326029630000 1.000000000000 C17 C 0.807388760000 0.999363720000 0.310031340000 1.000000000000 C18 C 0.742259740000 1.010480960000 0.391791820000 1.000000000000 C19 C 0.857331630000 1.195879090000 0.376059960000 1.000000000000 C20 C 0.935864550000 1.383491020000 0.403532660000 1.000000000000 C21 C 1.054220040000 1.580028900000 0.392359070000 1.000000000000 N1 N 1.101028270000 1.600854450000 0.353976350000 1.000000000000 H1 H 0.589650000000 0.488922940000 0.240630440000 1.000000000000 H2 H 0.786098540000 0.805408720000 0.212678420000 1.000000000000 H3 H 1.368393060000 2.098286410000 0.361070600000 1.000000000000 H4 H 0.530731260000 0.494610220000 0.312253980000 1.000000000000 H5 H 0.924007040000 1.128206340000 0.256338260000 1.000000000000 H6 H 1.288445510000 2.072246370000 0.432490160000 1.000000000000 H7 H 0.927742160000 1.532907220000 0.503391600000 1.000000000000 H8 H 0.752129260000 1.188661440000 0.489683620000 1.000000000000 H9 H 1.128032980000 1.866409610000 0.484169200000 1.000000000000 H10 H 0.620010990000 0.871874540000 0.444249830000 1.000000000000 H11 H 1.239926590000 1.783969370000 0.312779650000 1.000000000000 H12 H 0.579538620000 0.692766590000 0.379694270000 1.000000000000 H13 H 0.970024480000 1.317423760000 0.322537090000 1.000000000000 #END data_mol4_opt_33-QR-33-1909-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.9922 _cell_length_b 4.2883 _cell_length_c 12.3836 _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 0.889434390000 0.790729340000 0.831355590000 1.000000000000 C2 C 0.848265680000 0.942286770000 0.880154070000 1.000000000000 C3 C 0.770452130000 0.880161340000 1.533222890000 1.000000000000 C4 C 0.920881460000 0.612188440000 0.892140260000 1.000000000000 C5 C 0.839586580000 0.911476970000 0.988543920000 1.000000000000 C6 C 0.804239680000 0.693133570000 1.584924010000 1.000000000000 C7 C 0.915822500000 0.230786260000 1.519559950000 1.000000000000 C8 C 0.961065470000 0.136451780000 1.351716870000 1.000000000000 C9 C 0.878630440000 0.360514100000 1.578210690000 1.000000000000 C10 C 0.968297210000 0.173831350000 1.244506300000 1.000000000000 C11 C 0.776507040000 0.925506570000 1.421524740000 1.000000000000 C12 C 0.943799430000 0.395254770000 1.071233680000 1.000000000000 C13 C 0.863033460000 0.694065350000 1.166045530000 1.000000000000 C14 C 0.920403150000 0.283693390000 1.406257540000 1.000000000000 C15 C 0.843253070000 0.554288560000 1.526185340000 1.000000000000 C16 C 0.912934720000 0.575028660000 1.005220010000 1.000000000000 C17 C 0.871479000000 0.727555920000 1.054726990000 1.000000000000 C18 C 0.935343290000 0.362008850000 1.181663390000 1.000000000000 C19 C 0.893670470000 0.515328930000 1.232835170000 1.000000000000 C20 C 0.886322540000 0.473661530000 1.349560410000 1.000000000000 C21 C 0.846527840000 0.613193540000 1.412506800000 1.000000000000 N1 N 0.812407290000 0.799644920000 1.364198170000 1.000000000000 H1 H 0.895742430000 0.817674290000 0.745383820000 1.000000000000 H2 H 0.823751940000 1.082802420000 0.830724320000 1.000000000000 H3 H 0.740113540000 0.990210610000 1.575951820000 1.000000000000 H4 H 0.952313180000 0.496240250000 0.855086930000 1.000000000000 H5 H 0.808224160000 1.026870940000 1.026012790000 1.000000000000 H6 H 0.801604950000 0.649233650000 1.671042880000 1.000000000000 H7 H 0.943123430000 0.082558580000 1.558231440000 1.000000000000 H8 H 0.986042600000 -0.006534710000 1.399199770000 1.000000000000 H9 H 0.875408720000 0.319227960000 1.664347740000 1.000000000000 H10 H 0.999177030000 0.061691540000 1.204054300000 1.000000000000 H11 H 0.750573820000 1.072164340000 1.377449150000 1.000000000000 H12 H 0.975403840000 0.277004780000 1.035655060000 1.000000000000 H13 H 0.831689450000 0.810998450000 1.201517920000 1.000000000000 #END data_mol4_opt_19-QR-19-806-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.7192 _cell_length_b 33.7675 _cell_length_c 4.8521 _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 0.398423120000 0.489709540000 0.610258810000 1.000000000000 C2 C 0.511636460000 0.505573410000 0.430467400000 1.000000000000 C3 C 1.033360580000 0.378893700000 -0.715076960000 1.000000000000 C4 C 0.366028650000 0.450050680000 0.607845830000 1.000000000000 C5 C 0.589605850000 0.481367940000 0.252731430000 1.000000000000 C6 C 0.991645190000 0.339785680000 -0.695857020000 1.000000000000 C7 C 0.723023070000 0.277285270000 -0.298480160000 1.000000000000 C8 C 0.535746480000 0.291857050000 0.062428570000 1.000000000000 C9 C 0.833009490000 0.287700110000 -0.482984240000 1.000000000000 C10 C 0.461324750000 0.316844240000 0.234052000000 1.000000000000 C11 C 0.958950770000 0.405975700000 -0.540127710000 1.000000000000 C12 C 0.416846300000 0.383246440000 0.414314090000 1.000000000000 C13 C 0.638307150000 0.414700440000 0.062357540000 1.000000000000 C14 C 0.650820480000 0.305875830000 -0.125185780000 1.000000000000 C15 C 0.877957810000 0.327998620000 -0.505677720000 1.000000000000 C16 C 0.445064170000 0.423994150000 0.425446790000 1.000000000000 C17 C 0.559247240000 0.439877350000 0.243784840000 1.000000000000 C18 C 0.495494770000 0.358296460000 0.234355000000 1.000000000000 C19 C 0.610914900000 0.373941080000 0.049185400000 1.000000000000 C20 C 0.690632010000 0.346470180000 -0.137105510000 1.000000000000 C21 C 0.808291460000 0.357629420000 -0.335318830000 1.000000000000 N1 N 0.852558220000 0.396033320000 -0.360337530000 1.000000000000 H1 H 0.337794980000 0.509318240000 0.749722450000 1.000000000000 H2 H 0.535755520000 0.537065600000 0.435247410000 1.000000000000 H3 H 1.120113800000 0.388903570000 -0.858883650000 1.000000000000 H4 H 0.279720370000 0.437872990000 0.744889400000 1.000000000000 H5 H 0.675995130000 0.493380730000 0.115269190000 1.000000000000 H6 H 1.044738250000 0.317452320000 -0.825352500000 1.000000000000 H7 H 0.687466240000 0.246631160000 -0.279088080000 1.000000000000 H8 H 0.509834940000 0.260443270000 0.062691300000 1.000000000000 H9 H 0.887340090000 0.265784810000 -0.614089350000 1.000000000000 H10 H 0.374423310000 0.305950710000 0.374967370000 1.000000000000 H11 H 0.988501100000 0.437250490000 -0.548801540000 1.000000000000 H12 H 0.331079330000 0.370482270000 0.550084280000 1.000000000000 H13 H 0.723504480000 0.427288740000 -0.072422390000 1.000000000000 #END data_mol4_opt_14-QR-14-5770-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.6884 _cell_length_b 14.1702 _cell_length_c 24.0199 _cell_angle_alpha 90.0 _cell_angle_beta 169.8533 _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 0.345774710000 0.111449750000 0.897767140000 1.000000000000 C2 C 0.419537900000 0.179953600000 1.010701100000 1.000000000000 C3 C -0.276303670000 0.191721040000 0.661486210000 1.000000000000 C4 C 0.141611900000 0.038515640000 0.711293640000 1.000000000000 C5 C 0.287244100000 0.173780160000 0.934297160000 1.000000000000 C6 C -0.478956210000 0.116164150000 0.471123380000 1.000000000000 C7 C -0.788242120000 -0.083686720000 0.087905770000 1.000000000000 C8 C -0.698002920000 -0.134980540000 0.079618600000 1.000000000000 C9 C -0.741482790000 -0.024831350000 0.177183990000 1.000000000000 C10 C -0.561432800000 -0.126273600000 0.161440730000 1.000000000000 C11 C -0.128886380000 0.203620550000 0.752415440000 1.000000000000 C12 C -0.210886080000 -0.042971110000 0.437118430000 1.000000000000 C13 C -0.063917860000 0.091627860000 0.660510050000 1.000000000000 C14 C -0.633141540000 -0.068629880000 0.186293330000 1.000000000000 C15 C -0.533158600000 0.053827900000 0.373644230000 1.000000000000 C16 C -0.000465830000 0.029954270000 0.627104790000 1.000000000000 C17 C 0.073401520000 0.098860370000 0.740598980000 1.000000000000 C18 C -0.347189350000 -0.050001690000 0.357607630000 1.000000000000 C19 C -0.274183550000 0.018982240000 0.471155220000 1.000000000000 C20 C -0.423427300000 0.008515950000 0.381358750000 1.000000000000 C21 C -0.372858070000 0.071461460000 0.477538940000 1.000000000000 N1 N -0.174014190000 0.146944080000 0.665868720000 1.000000000000 H1 H 0.452718920000 0.117447540000 0.960596250000 1.000000000000 H2 H 0.581800730000 0.237237950000 1.158181800000 1.000000000000 H3 H -0.229523760000 0.240818910000 0.740493630000 1.000000000000 H4 H 0.084884650000 -0.013830300000 0.624755980000 1.000000000000 H5 H 0.343115900000 0.225906490000 1.020155640000 1.000000000000 H6 H -0.599803490000 0.103100540000 0.393066170000 1.000000000000 H7 H -0.946426660000 -0.144073180000 -0.061830120000 1.000000000000 H8 H -0.860605340000 -0.192765270000 -0.069367590000 1.000000000000 H9 H -0.860238340000 -0.036775600000 0.101448560000 1.000000000000 H10 H -0.611858090000 -0.176860830000 0.079739490000 1.000000000000 H11 H 0.033566230000 0.262540590000 0.903310570000 1.000000000000 H12 H -0.271029810000 -0.095965530000 0.347798800000 1.000000000000 H13 H -0.004768540000 0.144143250000 0.748679380000 1.000000000000 #END data_mol4_opt_19-QR-19-1375-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.097 _cell_length_b 4.232 _cell_length_c 14.1108 _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 0.281852770000 0.728668720000 0.352020810000 1.000000000000 C2 C 0.241579970000 0.876906660000 0.293278280000 1.000000000000 C3 C -0.102716700000 0.805392740000 0.362832750000 1.000000000000 C4 C 0.265727980000 0.552095050000 0.428477210000 1.000000000000 C5 C 0.186181880000 0.844828930000 0.312493160000 1.000000000000 C6 C -0.113530500000 0.620506320000 0.440619730000 1.000000000000 C7 C -0.036353110000 0.166653850000 0.621434520000 1.000000000000 C8 C 0.062518630000 0.076617720000 0.649206700000 1.000000000000 C9 C -0.079703070000 0.293326370000 0.573045180000 1.000000000000 C10 C 0.116756230000 0.115163370000 0.627748530000 1.000000000000 C11 C -0.046817440000 0.851841550000 0.337801420000 1.000000000000 C12 C 0.189524760000 0.335806820000 0.527618050000 1.000000000000 C13 C 0.110956400000 0.628122140000 0.412072850000 1.000000000000 C14 C 0.019706640000 0.220564970000 0.593220070000 1.000000000000 C15 C -0.069387800000 0.484837290000 0.492281400000 1.000000000000 C16 C 0.208388880000 0.513692910000 0.450527880000 1.000000000000 C17 C 0.167659020000 0.662877370000 0.391493560000 1.000000000000 C18 C 0.133243210000 0.301295750000 0.547894070000 1.000000000000 C19 C 0.091626940000 0.451259050000 0.488998010000 1.000000000000 C20 C 0.032790550000 0.408378700000 0.513303070000 1.000000000000 C21 C -0.013685470000 0.544651550000 0.461584120000 1.000000000000 N1 N -0.004630980000 0.728918880000 0.384286890000 1.000000000000 H1 H 0.325556030000 0.756576210000 0.335738650000 1.000000000000 H2 H 0.255128200000 1.015901050000 0.233019300000 1.000000000000 H3 H -0.135634290000 0.912991810000 0.321707290000 1.000000000000 H4 H 0.296378460000 0.438678670000 0.473392480000 1.000000000000 H5 H 0.155361190000 0.957694060000 0.267836930000 1.000000000000 H6 H -0.155791990000 0.575906740000 0.463596380000 1.000000000000 H7 H -0.043607770000 0.020186290000 0.683282600000 1.000000000000 H8 H 0.050093930000 -0.064823780000 0.709686600000 1.000000000000 H9 H -0.122214790000 0.251297400000 0.594965910000 1.000000000000 H10 H 0.148805670000 0.005523660000 0.670575760000 1.000000000000 H11 H -0.036417270000 0.996885060000 0.276680180000 1.000000000000 H12 H 0.219541860000 0.220085080000 0.573324220000 1.000000000000 H13 H 0.081097510000 0.742543810000 0.366804800000 1.000000000000 #END data_mol4_opt_61-QR-61-249-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.1338 _cell_length_b 31.7983 _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,+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 0.393092230000 0.823339550000 0.940734770000 1.000000000000 C2 C 0.383924050000 0.865351520000 1.049588050000 1.000000000000 C3 C 0.629210370000 1.012163960000 2.108900140000 1.000000000000 C4 C 0.446046990000 0.802860520000 1.008178110000 1.000000000000 C5 C 0.427961950000 0.885829270000 1.223164580000 1.000000000000 C6 C 0.679803140000 0.988177670000 2.163357580000 1.000000000000 C7 C 0.736165590000 0.881399970000 1.977528850000 1.000000000000 C8 C 0.692735760000 0.821620160000 1.683161040000 1.000000000000 C9 C 0.734668630000 0.921281640000 2.096657960000 1.000000000000 C10 C 0.648107360000 0.802641280000 1.511923470000 1.000000000000 C11 C 0.581565810000 0.993676830000 1.931838220000 1.000000000000 C12 C 0.547815060000 0.803847870000 1.264726760000 1.000000000000 C13 C 0.529379680000 0.886243580000 1.476203060000 1.000000000000 C14 C 0.686622260000 0.864019360000 1.799225780000 1.000000000000 C15 C 0.682696560000 0.946579320000 2.043396770000 1.000000000000 C16 C 0.492854290000 0.823239950000 1.188424700000 1.000000000000 C17 C 0.483791970000 0.865602600000 1.298492230000 1.000000000000 C18 C 0.592984980000 0.824357620000 1.441356060000 1.000000000000 C19 C 0.584517080000 0.867193510000 1.553497370000 1.000000000000 C20 C 0.633489540000 0.887523720000 1.738490480000 1.000000000000 C21 C 0.631961570000 0.930299570000 1.865622310000 1.000000000000 N1 N 0.582697250000 0.954991780000 1.816562730000 1.000000000000 H1 H 0.357715360000 0.807599360000 0.803570200000 1.000000000000 H2 H 0.341684940000 0.881075770000 0.993850100000 1.000000000000 H3 H 0.625574870000 1.044181530000 2.197518430000 1.000000000000 H4 H 0.453144160000 0.770799030000 0.925461300000 1.000000000000 H5 H 0.421113050000 0.917880840000 1.306448080000 1.000000000000 H6 H 0.718117680000 1.000649990000 2.298129550000 1.000000000000 H7 H 0.775573890000 0.861737300000 2.016093700000 1.000000000000 H8 H 0.734454290000 0.805099740000 1.736755010000 1.000000000000 H9 H 0.772534560000 0.934274520000 2.231927200000 1.000000000000 H10 H 0.653197790000 0.770585310000 1.425046730000 1.000000000000 H11 H 0.540669800000 1.011595030000 1.883075710000 1.000000000000 H12 H 0.555748780000 0.771752830000 1.184569530000 1.000000000000 H13 H 0.521603120000 0.918075100000 1.556151790000 1.000000000000 #END data_mol4_opt_19-QR-19-3048-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.664 _cell_length_b 13.8806 _cell_length_c 4.3158 _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 0.364401330000 0.327947200000 0.812565010000 1.000000000000 C2 C 0.325047990000 0.399037510000 0.713866850000 1.000000000000 C3 C -0.016123660000 0.430744400000 1.206051870000 1.000000000000 C4 C 0.347760830000 0.255164300000 1.006091320000 1.000000000000 C5 C 0.270031630000 0.395547930000 0.811257080000 1.000000000000 C6 C -0.027637310000 0.353972810000 1.396431400000 1.000000000000 C7 C 0.046907190000 0.146142450000 1.741947000000 1.000000000000 C8 C 0.144523730000 0.089281890000 1.712550990000 1.000000000000 C9 C 0.004481050000 0.208241070000 1.670961960000 1.000000000000 C10 C 0.198438440000 0.095632870000 1.611310550000 1.000000000000 C11 C 0.039463750000 0.440197670000 1.094864170000 1.000000000000 C12 C 0.271422100000 0.176565130000 1.309363180000 1.000000000000 C13 C 0.194683110000 0.316464720000 1.114886570000 1.000000000000 C14 C 0.102681290000 0.158769930000 1.623183750000 1.000000000000 C15 C 0.015511540000 0.288023110000 1.473956320000 1.000000000000 C16 C 0.290794740000 0.249334750000 1.111904670000 1.000000000000 C17 C 0.250996020000 0.320894570000 1.013006230000 1.000000000000 C18 C 0.215517390000 0.172215530000 1.410022240000 1.000000000000 C19 C 0.174867230000 0.244144950000 1.312563660000 1.000000000000 C20 C 0.116413620000 0.236601500000 1.425203000000 1.000000000000 C21 C 0.070952440000 0.303256200000 1.349732170000 1.000000000000 N1 N 0.080723520000 0.380071790000 1.162200370000 1.000000000000 H1 H 0.407811840000 0.331823790000 0.733099700000 1.000000000000 H2 H 0.338995210000 0.456167520000 0.560551350000 1.000000000000 H3 H -0.048268170000 0.482640670000 1.142268300000 1.000000000000 H4 H 0.377706440000 0.200818730000 1.081659800000 1.000000000000 H5 H 0.239915810000 0.449685710000 0.736460010000 1.000000000000 H6 H -0.069696400000 0.342744820000 1.489962810000 1.000000000000 H7 H 0.039108940000 0.084958230000 1.892306060000 1.000000000000 H8 H 0.131636150000 0.031132770000 1.864802670000 1.000000000000 H9 H -0.037815880000 0.198159920000 1.762275510000 1.000000000000 H10 H 0.229762560000 0.042766440000 1.680431410000 1.000000000000 H11 H 0.050401760000 0.500036310000 0.943535480000 1.000000000000 H12 H 0.300715550000 0.121433090000 1.387194060000 1.000000000000 H13 H 0.165535420000 0.371042480000 1.037856200000 1.000000000000 #END data_mol4_opt_19-QR-19-703-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.849 _cell_length_b 11.9336 _cell_length_c 30.7238 _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 0.105904680000 0.095582660000 0.327711060000 1.000000000000 C2 C 0.227162250000 0.078866200000 0.370949710000 1.000000000000 C3 C 0.235846790000 -0.526389760000 0.507945700000 1.000000000000 C4 C -0.027256640000 0.007958390000 0.304304080000 1.000000000000 C5 C 0.212212510000 -0.025092770000 0.389691480000 1.000000000000 C6 C 0.094148430000 -0.606799240000 0.481370300000 1.000000000000 C7 C -0.271671070000 -0.630417690000 0.370536960000 1.000000000000 C8 C -0.358683140000 -0.495158190000 0.311792060000 1.000000000000 C9 C -0.165826730000 -0.660325520000 0.411077940000 1.000000000000 C10 C -0.338271890000 -0.391193050000 0.294538750000 1.000000000000 C11 C 0.262012160000 -0.416886590000 0.491348120000 1.000000000000 C12 C -0.180600580000 -0.193929190000 0.300458740000 1.000000000000 C13 C 0.058635660000 -0.225735280000 0.385215830000 1.000000000000 C14 C -0.239789800000 -0.518082170000 0.355158670000 1.000000000000 C15 C -0.019098080000 -0.578326280000 0.439094260000 1.000000000000 C16 C -0.046765530000 -0.101398220000 0.322819760000 1.000000000000 C17 C 0.075347210000 -0.118600860000 0.366399450000 1.000000000000 C18 C -0.197312170000 -0.300163590000 0.319189140000 1.000000000000 C19 C -0.074168990000 -0.318850720000 0.363155810000 1.000000000000 C20 C -0.096714770000 -0.432398920000 0.381481210000 1.000000000000 C21 C 0.017380040000 -0.464553260000 0.424897760000 1.000000000000 N1 N 0.158946880000 -0.387342300000 0.452119750000 1.000000000000 H1 H 0.119686770000 0.178502580000 0.313382400000 1.000000000000 H2 H 0.331841890000 0.149268180000 0.388995870000 1.000000000000 H3 H 0.325337410000 -0.545503090000 0.540536550000 1.000000000000 H4 H -0.120034470000 0.020507440000 0.271309510000 1.000000000000 H5 H 0.304601640000 -0.038122240000 0.422662560000 1.000000000000 H6 H 0.067087310000 -0.692863380000 0.492269750000 1.000000000000 H7 H -0.383896210000 -0.692166920000 0.348780190000 1.000000000000 H8 H -0.465954700000 -0.564023950000 0.293083370000 1.000000000000 H9 H -0.190858060000 -0.745933350000 0.422527850000 1.000000000000 H10 H -0.428638030000 -0.374759600000 0.261707090000 1.000000000000 H11 H 0.372907570000 -0.350657010000 0.511321600000 1.000000000000 H12 H -0.275224010000 -0.183058870000 0.267433770000 1.000000000000 H13 H 0.152159730000 -0.236718530000 0.417981820000 1.000000000000 #END data_mol4_opt_15-QR-15-2734-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.9578 _cell_length_b 4.429 _cell_length_c 21.4999 _cell_angle_alpha 90.0 _cell_angle_beta 70.5139 _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 0.096274220000 0.214391190000 0.361351410000 1.000000000000 C2 C 0.139206080000 0.153944320000 0.364579900000 1.000000000000 C3 C 0.244987620000 0.842825880000 0.642404060000 1.000000000000 C4 C 0.067737430000 0.402649210000 0.406318200000 1.000000000000 C5 C 0.152516870000 0.283312360000 0.412715610000 1.000000000000 C6 C 0.213628270000 1.028938120000 0.683971020000 1.000000000000 C7 C 0.099929500000 1.297667440000 0.707212480000 1.000000000000 C8 C 0.047765820000 1.199415210000 0.648379400000 1.000000000000 C9 C 0.139405670000 1.262221590000 0.717264600000 1.000000000000 C10 C 0.035965890000 1.066327160000 0.600135550000 1.000000000000 C11 C 0.234155890000 0.699606880000 0.591401490000 1.000000000000 C12 C 0.052777680000 0.735641890000 0.504268980000 1.000000000000 C13 C 0.136987170000 0.614908240000 0.510194000000 1.000000000000 C14 C 0.090489340000 1.147437290000 0.654703760000 1.000000000000 C15 C 0.172312690000 1.071048150000 0.674732110000 1.000000000000 C16 C 0.080523140000 0.541233250000 0.457080900000 1.000000000000 C17 C 0.123774400000 0.480762950000 0.460516330000 1.000000000000 C18 C 0.065952130000 0.868803690000 0.553495850000 1.000000000000 C19 C 0.109515580000 0.809239470000 0.557666720000 1.000000000000 C20 C 0.121879290000 0.954571920000 0.610509570000 1.000000000000 C21 C 0.164149670000 0.916150310000 0.621393380000 1.000000000000 N1 N 0.195989640000 0.733786540000 0.581307540000 1.000000000000 H1 H 0.086286110000 0.109990680000 0.322884340000 1.000000000000 H2 H 0.161363120000 0.004201140000 0.328538420000 1.000000000000 H3 H 0.276993710000 0.805633930000 0.648170190000 1.000000000000 H4 H 0.034965500000 0.449191010000 0.403947300000 1.000000000000 H5 H 0.185238680000 0.237575710000 0.415322620000 1.000000000000 H6 H 0.219965970000 1.145755560000 0.724304140000 1.000000000000 H7 H 0.074480890000 1.442726000000 0.739336040000 1.000000000000 H8 H 0.025019060000 1.349324820000 0.683638730000 1.000000000000 H9 H 0.146326600000 1.377177990000 0.757316810000 1.000000000000 H10 H 0.003570970000 1.106930780000 0.595813140000 1.000000000000 H11 H 0.258042800000 0.550125050000 0.557384700000 1.000000000000 H12 H 0.019882260000 0.785408770000 0.502672060000 1.000000000000 H13 H 0.169613520000 0.566025240000 0.511858810000 1.000000000000 #END data_mol4_opt_14-QR-14-6682-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.4149 _cell_length_b 4.228 _cell_length_c 85.8051 _cell_angle_alpha 90.0 _cell_angle_beta 171.7405 _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 0.751387360000 0.273965680000 0.549340330000 1.000000000000 C2 C 0.865599170000 0.391239980000 0.600075320000 1.000000000000 C3 C 2.762450030000 0.063382720000 1.240476410000 1.000000000000 C4 C 0.957846290000 0.086471720000 0.605715740000 1.000000000000 C5 C 1.183509350000 0.318047140000 0.705943750000 1.000000000000 C6 C 2.943063800000 -0.128405540000 1.287685600000 1.000000000000 C7 C 2.832857010000 -0.521845190000 1.214713500000 1.000000000000 C8 C 2.365150310000 -0.537577750000 1.048118240000 1.000000000000 C9 C 2.979911640000 -0.428299190000 1.274766450000 1.000000000000 C10 C 2.049753690000 -0.458824220000 0.943550240000 1.000000000000 C11 C 2.432684030000 0.151229380000 1.131646520000 1.000000000000 C12 C 1.511973950000 -0.185293940000 0.777546310000 1.000000000000 C13 C 1.733378870000 0.046593570000 0.876221540000 1.000000000000 C14 C 2.497140800000 -0.426463250000 1.104448390000 1.000000000000 C15 C 2.797032670000 -0.230298980000 1.227352400000 1.000000000000 C16 C 1.290360300000 0.005546580000 0.716069550000 1.000000000000 C17 C 1.406488800000 0.123420400000 0.767521690000 1.000000000000 C18 C 1.836150400000 -0.261563560000 0.885369470000 1.000000000000 C19 C 1.957200790000 -0.143578100000 0.938491420000 1.000000000000 C20 C 2.301154590000 -0.230070780000 1.052352400000 1.000000000000 C21 C 2.459171770000 -0.129317360000 1.116828360000 1.000000000000 N1 N 2.288474140000 0.060543450000 1.072942590000 1.000000000000 H1 H 0.498777250000 0.334292440000 0.465413940000 1.000000000000 H2 H 0.698532920000 0.539468310000 0.554145040000 1.000000000000 H3 H 2.867200160000 0.145754390000 1.284541250000 1.000000000000 H4 H 0.871244690000 -0.003375250000 0.567173460000 1.000000000000 H5 H 1.271411580000 0.407219310000 0.744884240000 1.000000000000 H6 H 3.198900750000 -0.204243850000 1.371429110000 1.000000000000 H7 H 2.969605050000 -0.672803070000 1.249885540000 1.000000000000 H8 H 2.526551970000 -0.687397630000 1.092053250000 1.000000000000 H9 H 3.235349790000 -0.501769630000 1.358576790000 1.000000000000 H10 H 1.952449260000 -0.543873670000 0.901722640000 1.000000000000 H11 H 2.280932850000 0.303116590000 1.091162100000 1.000000000000 H12 H 1.429854520000 -0.277903360000 0.740396090000 1.000000000000 H13 H 1.815355600000 0.138029390000 0.913237830000 1.000000000000 #END data_mol4_opt_14-QR-14-1691-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2849 _cell_length_b 31.4249 _cell_length_c 12.9284 _cell_angle_alpha 90.0 _cell_angle_beta 56.2237 _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 0.666276010000 0.573101810000 0.135553150000 1.000000000000 C2 C 0.516966440000 0.615070220000 0.161866200000 1.000000000000 C3 C -0.080139640000 0.760334430000 0.788021480000 1.000000000000 C4 C 0.723971240000 0.552392170000 0.216688950000 1.000000000000 C5 C 0.429136440000 0.635274980000 0.268682970000 1.000000000000 C6 C -0.013113110000 0.736120760000 0.862113020000 1.000000000000 C7 C 0.346899970000 0.629244810000 0.862018400000 1.000000000000 C8 C 0.575991510000 0.569816510000 0.715407770000 1.000000000000 C9 C 0.205160960000 0.669056790000 0.900300420000 1.000000000000 C10 C 0.659519890000 0.551114290000 0.608740650000 1.000000000000 C11 C 0.002407230000 0.742137990000 0.676066200000 1.000000000000 C12 C 0.688173780000 0.552846530000 0.415109390000 1.000000000000 C13 C 0.396417980000 0.635162980000 0.465558980000 1.000000000000 C14 C 0.426018500000 0.612162280000 0.747547830000 1.000000000000 C15 C 0.133267800000 0.694583950000 0.825073160000 1.000000000000 C16 C 0.635534730000 0.572484020000 0.328799280000 1.000000000000 C17 C 0.485078660000 0.614802430000 0.355639210000 1.000000000000 C18 C 0.599728270000 0.573076720000 0.524197070000 1.000000000000 C19 C 0.448312800000 0.615868090000 0.552407920000 1.000000000000 C20 C 0.359890180000 0.635901640000 0.668512120000 1.000000000000 C21 C 0.208726560000 0.678605920000 0.709461110000 1.000000000000 N1 N 0.138852570000 0.703517570000 0.638648440000 1.000000000000 H1 H 0.734208140000 0.557579180000 0.050504750000 1.000000000000 H2 H 0.473188290000 0.630979860000 0.096498920000 1.000000000000 H3 H -0.192142600000 0.792312870000 0.813734190000 1.000000000000 H4 H 0.837774430000 0.520362940000 0.196835680000 1.000000000000 H5 H 0.315312360000 0.667293080000 0.289000950000 1.000000000000 H6 H -0.070701950000 0.748365000000 0.949596530000 1.000000000000 H7 H 0.403488180000 0.609410530000 0.918457270000 1.000000000000 H8 H 0.621072080000 0.553108050000 0.779445800000 1.000000000000 H9 H 0.145846330000 0.681822890000 0.987454850000 1.000000000000 H10 H 0.773068600000 0.519097510000 0.585257930000 1.000000000000 H11 H -0.046303720000 0.760243760000 0.614590100000 1.000000000000 H12 H 0.801217430000 0.520776980000 0.397025450000 1.000000000000 H13 H 0.284039630000 0.666967820000 0.483741960000 1.000000000000 #END data_mol4_opt_33-QR-33-1348-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.5979 _cell_length_b 28.4687 _cell_length_c 3.9908 _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 0.737142030000 0.126474660000 0.890822360000 1.000000000000 C2 C 0.698891720000 0.166520130000 0.715325110000 1.000000000000 C3 C 0.071228870000 0.216369960000 0.135800700000 1.000000000000 C4 C 0.669222310000 0.091125340000 0.980628670000 1.000000000000 C5 C 0.593648990000 0.170205270000 0.634078840000 1.000000000000 C6 C 0.011660930000 0.178531230000 0.236460280000 1.000000000000 C7 C 0.048901950000 0.065584270000 0.677528440000 1.000000000000 C8 C 0.204062150000 0.027001710000 0.921482620000 1.000000000000 C9 C -0.000042810000 0.101337860000 0.513486390000 1.000000000000 C10 C 0.308508110000 0.024869710000 0.997253790000 1.000000000000 C11 C 0.180406140000 0.215650690000 0.209142940000 1.000000000000 C12 C 0.486186940000 0.058749800000 0.984985940000 1.000000000000 C13 C 0.412076670000 0.137475150000 0.641555530000 1.000000000000 C14 C 0.160029470000 0.066460270000 0.746093020000 1.000000000000 C15 C 0.060226220000 0.140761220000 0.406784190000 1.000000000000 C16 C 0.559152540000 0.093815560000 0.899947930000 1.000000000000 C17 C 0.520273490000 0.134142120000 0.723136130000 1.000000000000 C18 C 0.378866280000 0.062087580000 0.903579640000 1.000000000000 C19 C 0.338407960000 0.102675770000 0.725658270000 1.000000000000 C20 C 0.224589240000 0.104636460000 0.645809360000 1.000000000000 C21 C 0.172045620000 0.142995400000 0.470629330000 1.000000000000 N1 N 0.228336750000 0.181028010000 0.367256360000 1.000000000000 H1 H 0.820757830000 0.124138470000 0.953092140000 1.000000000000 H2 H 0.753864690000 0.194178900000 0.646256960000 1.000000000000 H3 H 0.036387000000 0.245909930000 0.004775150000 1.000000000000 H4 H 0.698222210000 0.060527260000 1.114472930000 1.000000000000 H5 H 0.564220830000 0.200714380000 0.500315170000 1.000000000000 H6 H -0.073011030000 0.177002700000 0.187540560000 1.000000000000 H7 H 0.003861630000 0.035281020000 0.760721070000 1.000000000000 H8 H 0.150873270000 -0.001260330000 0.992320180000 1.000000000000 H9 H -0.084588590000 0.100415720000 0.462379870000 1.000000000000 H10 H 0.340994750000 -0.005103370000 1.130161990000 1.000000000000 H11 H 0.230483960000 0.244945730000 0.134013740000 1.000000000000 H12 H 0.513672680000 0.027823740000 1.118510640000 1.000000000000 H13 H 0.384628090000 0.168107720000 0.508934270000 1.000000000000 #END data_mol4_opt_14-QR-14-2888-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.8176 _cell_length_b 23.064 _cell_length_c 6.9944 _cell_angle_alpha 90.0 _cell_angle_beta 99.434 _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 0.164803960000 0.021413240000 0.308211440000 1.000000000000 C2 C 0.052650240000 0.066271380000 0.282624520000 1.000000000000 C3 C 0.224813620000 0.422870260000 0.320816410000 1.000000000000 C4 C 0.318155930000 0.034648240000 0.343908380000 1.000000000000 C5 C 0.096706990000 0.123249650000 0.293367790000 1.000000000000 C6 C 0.381292690000 0.430445080000 0.359112450000 1.000000000000 C7 C 0.733919450000 0.341147980000 0.444366410000 1.000000000000 C8 C 0.778591740000 0.236512200000 0.454170790000 1.000000000000 C9 C 0.642049060000 0.388758150000 0.422458190000 1.000000000000 C10 C 0.729967820000 0.180863560000 0.441937940000 1.000000000000 C11 C 0.168960990000 0.365652600000 0.306957090000 1.000000000000 C12 C 0.523102630000 0.109581110000 0.392421900000 1.000000000000 C13 C 0.302187760000 0.197150510000 0.341575470000 1.000000000000 C14 C 0.671740260000 0.283912960000 0.429044880000 1.000000000000 C15 C 0.479861540000 0.381838600000 0.383100630000 1.000000000000 C16 C 0.368071130000 0.093519470000 0.356075950000 1.000000000000 C17 C 0.255347580000 0.138870800000 0.330288080000 1.000000000000 C18 C 0.569396810000 0.167430620000 0.403761670000 1.000000000000 C19 C 0.456800270000 0.213712580000 0.377571050000 1.000000000000 C20 C 0.511215720000 0.274047700000 0.390557350000 1.000000000000 C21 C 0.412808460000 0.325093910000 0.366673600000 1.000000000000 N1 N 0.257458330000 0.319335670000 0.328599170000 1.000000000000 H1 H 0.127833200000 -0.023484110000 0.299247650000 1.000000000000 H2 H -0.068311970000 0.054963380000 0.254444780000 1.000000000000 H3 H 0.146073030000 0.459243030000 0.301570630000 1.000000000000 H4 H 0.403954150000 0.000496870000 0.363536370000 1.000000000000 H5 H 0.011435540000 0.157566850000 0.273854000000 1.000000000000 H6 H 0.431533010000 0.473512740000 0.371408300000 1.000000000000 H7 H 0.857958340000 0.345777480000 0.474292370000 1.000000000000 H8 H 0.900321160000 0.246615490000 0.483335290000 1.000000000000 H9 H 0.690217220000 0.432137430000 0.434266930000 1.000000000000 H10 H 0.811696530000 0.145339100000 0.461012100000 1.000000000000 H11 H 0.045741870000 0.357714700000 0.276675230000 1.000000000000 H12 H 0.610697640000 0.076046950000 0.412763930000 1.000000000000 H13 H 0.215506560000 0.230495860000 0.321556340000 1.000000000000 #END data_mol4_opt_19-QR-19-4984-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.8002 _cell_length_b 4.8785 _cell_length_c 9.4836 _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 0.071198620000 0.490447720000 0.998119320000 1.000000000000 C2 C 0.036527020000 0.646279690000 0.939973850000 1.000000000000 C3 C 0.056782030000 1.837719780000 0.309831970000 1.000000000000 C4 C 0.112859900000 0.529033010000 0.951995330000 1.000000000000 C5 C 0.044397530000 0.836801950000 0.837128630000 1.000000000000 C6 C 0.099818130000 1.859017940000 0.273746440000 1.000000000000 C7 C 0.204995830000 1.548017540000 0.371604980000 1.000000000000 C8 C 0.225507940000 1.193568060000 0.541167230000 1.000000000000 C9 C 0.175720170000 1.711274540000 0.305131890000 1.000000000000 C10 C 0.216248150000 1.007268660000 0.642254950000 1.000000000000 C11 C 0.045633540000 1.646477490000 0.414719610000 1.000000000000 C12 C 0.164135890000 0.774050680000 0.794047390000 1.000000000000 C13 C 0.095886820000 1.077893400000 0.680620940000 1.000000000000 C14 C 0.192088050000 1.356972920000 0.477507660000 1.000000000000 C15 C 0.131053870000 1.692671840000 0.341131970000 1.000000000000 C16 C 0.122216740000 0.725758960000 0.845075070000 1.000000000000 C17 C 0.087345950000 0.883204010000 0.786149590000 1.000000000000 C18 C 0.172564440000 0.967494100000 0.689422240000 1.000000000000 C19 C 0.137641660000 1.127631140000 0.628682990000 1.000000000000 C20 C 0.148129750000 1.328878540000 0.518474690000 1.000000000000 C21 C 0.116752520000 1.503495710000 0.446976300000 1.000000000000 N1 N 0.073888600000 1.488225400000 0.479796550000 1.000000000000 H1 H 0.064370050000 0.340435560000 1.079521710000 1.000000000000 H2 H 0.003731520000 0.612899240000 0.977811630000 1.000000000000 H3 H 0.032016860000 1.962255120000 0.260108710000 1.000000000000 H4 H 0.139372960000 0.410431300000 0.996225180000 1.000000000000 H5 H 0.018017960000 0.955932830000 0.792532640000 1.000000000000 H6 H 0.110490510000 2.002602370000 0.193504010000 1.000000000000 H7 H 0.239201130000 1.559840090000 0.345102560000 1.000000000000 H8 H 0.258638810000 1.223675410000 0.505659520000 1.000000000000 H9 H 0.185791480000 1.855983260000 0.224681610000 1.000000000000 H10 H 0.241748680000 0.884599910000 0.689637120000 1.000000000000 H11 H 0.011893110000 1.622940000000 0.446404310000 1.000000000000 H12 H 0.191111810000 0.657753720000 0.837107700000 1.000000000000 H13 H 0.069183780000 1.193630300000 0.637794580000 1.000000000000 #END data_mol4_opt_33-QR-33-364-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.8779 _cell_length_b 4.3109 _cell_length_c 12.3794 _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 0.389708250000 0.204983270000 0.306645160000 1.000000000000 C2 C 0.348933960000 0.049258690000 0.355827350000 1.000000000000 C3 C 0.270202750000 0.115648350000 1.008730540000 1.000000000000 C4 C 0.420830530000 0.386507930000 0.367159870000 1.000000000000 C5 C 0.340308810000 0.079040010000 0.464317450000 1.000000000000 C6 C 0.304217720000 0.300930890000 1.060522020000 1.000000000000 C7 C 0.415997370000 0.763300680000 0.994991760000 1.000000000000 C8 C 0.460965070000 0.861310400000 0.826787600000 1.000000000000 C9 C 0.378845270000 0.632496520000 1.053783180000 1.000000000000 C10 C 0.468025200000 0.825957690000 0.719402030000 1.000000000000 C11 C 0.276118110000 0.072054330000 0.896879950000 1.000000000000 C12 C 0.443557000000 0.604668850000 0.546140240000 1.000000000000 C13 C 0.363434520000 0.298818820000 0.641617300000 1.000000000000 C14 C 0.420455020000 0.711988360000 0.881550940000 1.000000000000 C15 C 0.343332460000 0.439648780000 1.001732800000 1.000000000000 C16 C 0.412943470000 0.422579770000 0.480343760000 1.000000000000 C17 C 0.371862990000 0.266045330000 0.530222600000 1.000000000000 C18 C 0.435172690000 0.636725450000 0.656682440000 1.000000000000 C19 C 0.393745720000 0.480512580000 0.708140640000 1.000000000000 C20 C 0.386379620000 0.521761260000 0.824917900000 1.000000000000 C21 C 0.346503250000 0.382157780000 0.887931590000 1.000000000000 N1 N 0.312140630000 0.197560490000 0.839524980000 1.000000000000 H1 H 0.395986490000 0.178733550000 0.220603990000 1.000000000000 H2 H 0.324669690000 -0.093542230000 0.306604750000 1.000000000000 H3 H 0.239758290000 0.005944970000 1.051479520000 1.000000000000 H4 H 0.451976590000 0.505502270000 0.329824030000 1.000000000000 H5 H 0.309228410000 -0.039369360000 0.502066400000 1.000000000000 H6 H 0.301657250000 0.343796890000 1.146731160000 1.000000000000 H7 H 0.443349820000 0.911279670000 1.033646520000 1.000000000000 H8 H 0.485931910000 1.004518490000 0.874221540000 1.000000000000 H9 H 0.375700800000 0.672715070000 1.140013930000 1.000000000000 H10 H 0.498745500000 0.940054690000 0.678751930000 1.000000000000 H11 H 0.249968180000 -0.072879740000 0.852705060000 1.000000000000 H12 H 0.474960340000 0.725226500000 0.510335880000 1.000000000000 H13 H 0.332322580000 0.179312820000 0.677335480000 1.000000000000 #END data_mol4_opt_19-QR-19-6109-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.4242 _cell_length_b 3.9562 _cell_length_c 14.6493 _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 0.108088900000 0.232377640000 0.106151370000 1.000000000000 C2 C 0.074543650000 0.404336360000 0.170489300000 1.000000000000 C3 C -0.250574190000 1.000416850000 0.093549690000 1.000000000000 C4 C 0.088027030000 0.149384760000 0.021842190000 1.000000000000 C5 C 0.021764640000 0.488947960000 0.148883100000 1.000000000000 C6 C -0.265630960000 0.906606750000 0.006882380000 1.000000000000 C7 C -0.205523650000 0.478155790000 -0.193641310000 1.000000000000 C8 C -0.115409910000 0.233325260000 -0.223608830000 1.000000000000 C9 C -0.242701390000 0.639557460000 -0.140215670000 1.000000000000 C10 C -0.063596830000 0.154019070000 -0.199327180000 1.000000000000 C11 C -0.196974000000 0.923195200000 0.121747320000 1.000000000000 C12 C 0.010627380000 0.155656800000 -0.088068010000 1.000000000000 C13 C -0.054789020000 0.492083950000 0.038702070000 1.000000000000 C14 C -0.151562700000 0.405444870000 -0.161940500000 1.000000000000 C15 C -0.227889940000 0.739194180000 -0.050399850000 1.000000000000 C16 C 0.033259230000 0.233729190000 -0.002925240000 1.000000000000 C17 C -0.000697510000 0.406989460000 0.061765850000 1.000000000000 C18 C -0.043037740000 0.240547740000 -0.110883460000 1.000000000000 C19 C -0.077863400000 0.414935170000 -0.046137460000 1.000000000000 C20 C -0.134192040000 0.498669490000 -0.073283080000 1.000000000000 C21 C -0.174094990000 0.671010850000 -0.015978430000 1.000000000000 N1 N -0.160710940000 0.767628430000 0.070163040000 1.000000000000 H1 H 0.149802500000 0.167361710000 0.124421420000 1.000000000000 H2 H 0.091134720000 0.468006760000 0.236951270000 1.000000000000 H3 H -0.278557110000 1.129049990000 0.139199080000 1.000000000000 H4 H 0.113547800000 0.018253350000 -0.027377990000 1.000000000000 H5 H -0.003932300000 0.620025110000 0.197821330000 1.000000000000 H6 H -0.306426190000 0.958791000000 -0.018878060000 1.000000000000 H7 H -0.216280450000 0.400344490000 -0.262333530000 1.000000000000 H8 H -0.130904980000 0.167908890000 -0.290702600000 1.000000000000 H9 H -0.283660000000 0.693849180000 -0.164811100000 1.000000000000 H10 H -0.036604390000 0.023627160000 -0.246432950000 1.000000000000 H11 H -0.183382610000 0.992875540000 0.189915700000 1.000000000000 H12 H 0.035530390000 0.024945190000 -0.138305870000 1.000000000000 H13 H -0.079564890000 0.621928800000 0.088404060000 1.000000000000 #END data_mol4_opt_19-QR-19-6065-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.8026 _cell_length_b 22.1379 _cell_length_c 5.5652 _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 0.199717610000 0.907279600000 0.946188040000 1.000000000000 C2 C 0.252102670000 0.867571970000 0.778833260000 1.000000000000 C3 C 0.931779110000 0.761301610000 0.774950070000 1.000000000000 C4 C 0.261436210000 0.932487790000 1.128663210000 1.000000000000 C5 C 0.364919410000 0.854068690000 0.798215110000 1.000000000000 C6 C 0.984416890000 0.789816350000 0.963448420000 1.000000000000 C7 C 0.912828880000 0.895553590000 1.454374430000 1.000000000000 C8 C 0.736866590000 0.945321980000 1.574655330000 1.000000000000 C9 C 0.975023600000 0.858527730000 1.311288010000 1.000000000000 C10 C 0.625233380000 0.957291970000 1.549085370000 1.000000000000 C11 C 0.815555460000 0.772468220000 0.741319240000 1.000000000000 C12 C 0.446319910000 0.943914330000 1.336759440000 1.000000000000 C13 C 0.548032570000 0.865899060000 1.007918480000 1.000000000000 C14 C 0.795005070000 0.905475390000 1.412883070000 1.000000000000 C15 C 0.922176270000 0.828690670000 1.115099470000 1.000000000000 C16 C 0.379098120000 0.919418180000 1.154119690000 1.000000000000 C17 C 0.432213600000 0.879387050000 0.985802480000 1.000000000000 C18 C 0.561259290000 0.930531550000 1.358332410000 1.000000000000 C19 C 0.616009850000 0.890052870000 1.189911320000 1.000000000000 C20 C 0.737373300000 0.877244070000 1.220225800000 1.000000000000 C21 C 0.804022700000 0.837461030000 1.067227720000 1.000000000000 N1 N 0.754905490000 0.808447020000 0.879045380000 1.000000000000 H1 H 0.110264830000 0.917479340000 0.928093380000 1.000000000000 H2 H 0.201864990000 0.848023240000 0.635448980000 1.000000000000 H3 H 0.977099410000 0.731190390000 0.655374900000 1.000000000000 H4 H 0.221664210000 0.962812870000 1.256550220000 1.000000000000 H5 H 0.405117350000 0.823780880000 0.670886940000 1.000000000000 H6 H 1.073927790000 0.783025770000 0.998986970000 1.000000000000 H7 H 0.952038140000 0.918589220000 1.604949200000 1.000000000000 H8 H 0.785252750000 0.965696100000 1.719155040000 1.000000000000 H9 H 1.064576250000 0.851202880000 1.344062770000 1.000000000000 H10 H 0.582051620000 0.987446970000 1.672475750000 1.000000000000 H11 H 0.770562990000 0.750757340000 0.594189900000 1.000000000000 H12 H 0.408137460000 0.974427010000 1.466288000000 1.000000000000 H13 H 0.586119610000 0.835669070000 0.879562730000 1.000000000000 #END data_mol4_opt_19-QR-19-4092-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.0549 _cell_length_b 14.1879 _cell_length_c 4.2182 _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 0.967895800000 0.096709260000 0.528318180000 1.000000000000 C2 C 1.008466740000 0.039546980000 0.376105190000 1.000000000000 C3 C 1.352978790000 0.114604770000 0.441125900000 1.000000000000 C4 C 0.983708310000 0.172910450000 0.705690630000 1.000000000000 C5 C 1.063843580000 0.060036370000 0.405157840000 1.000000000000 C6 C 1.363417950000 0.193082960000 0.622001150000 1.000000000000 C7 C 1.285261170000 0.372718850000 1.073514830000 1.000000000000 C8 C 1.186148700000 0.397896230000 1.169343160000 1.000000000000 C9 C 1.328895640000 0.325299390000 0.945746640000 1.000000000000 C10 C 1.131954960000 0.374961740000 1.134885120000 1.000000000000 C11 C 1.297135260000 0.088122330000 0.398610020000 1.000000000000 C12 C 1.059560820000 0.273322150000 0.918784760000 1.000000000000 C13 C 1.138726400000 0.160618210000 0.619871870000 1.000000000000 C14 C 1.229270590000 0.343080440000 1.023456210000 1.000000000000 C15 C 1.318961650000 0.244029940000 0.757454970000 1.000000000000 C16 C 1.041014810000 0.196288430000 0.740884330000 1.000000000000 C17 C 1.082046500000 0.138807110000 0.587886160000 1.000000000000 C18 C 1.115815680000 0.294925900000 0.950053730000 1.000000000000 C19 C 1.157745760000 0.237353720000 0.797408890000 1.000000000000 C20 C 1.216547770000 0.262869290000 0.837681680000 1.000000000000 C21 C 1.263339070000 0.211951720000 0.701356300000 1.000000000000 N1 N 1.254660540000 0.133972420000 0.521154280000 1.000000000000 H1 H 0.924213500000 0.079445700000 0.502703870000 1.000000000000 H2 H 0.995164080000 -0.020540970000 0.236572800000 1.000000000000 H3 H 1.386145240000 0.073953310000 0.334012300000 1.000000000000 H4 H 0.952828650000 0.216650950000 0.821996790000 1.000000000000 H5 H 1.094892750000 0.016551630000 0.289424000000 1.000000000000 H6 H 1.405620830000 0.217098300000 0.663829810000 1.000000000000 H7 H 1.292227600000 0.434840650000 1.218013960000 1.000000000000 H8 H 1.198304100000 0.458639610000 1.309200480000 1.000000000000 H9 H 1.371353840000 0.348269400000 0.984988810000 1.000000000000 H10 H 1.099673230000 0.416825600000 1.246370380000 1.000000000000 H11 H 1.287030250000 0.026345220000 0.257135890000 1.000000000000 H12 H 1.029304170000 0.318029110000 1.036591640000 1.000000000000 H13 H 1.168819810000 0.116405550000 0.503082600000 1.000000000000 #END data_mol4_opt_19-QR-19-1599-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.464 _cell_length_b 16.3887 _cell_length_c 4.0183 _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 0.247762760000 0.826784300000 0.809298130000 1.000000000000 C2 C 0.209594580000 0.770747270000 0.631948900000 1.000000000000 C3 C -0.153013100000 0.854969900000 -0.045330480000 1.000000000000 C4 C 0.226019840000 0.902963400000 0.886734420000 1.000000000000 C5 C 0.150630360000 0.792320100000 0.536464120000 1.000000000000 C6 C -0.169549660000 0.932465330000 0.049730330000 1.000000000000 C7 C -0.101356240000 1.107737490000 0.499340140000 1.000000000000 C8 C -0.000181640000 1.130510410000 0.762704540000 1.000000000000 C9 C -0.143267920000 1.061919100000 0.328422560000 1.000000000000 C10 C 0.057773840000 1.106721100000 0.851396820000 1.000000000000 C11 C -0.093103420000 0.827586050000 0.041902430000 1.000000000000 C12 C 0.140176470000 1.004396250000 0.863909450000 1.000000000000 C13 C 0.065830100000 0.894083960000 0.515659230000 1.000000000000 C14 C -0.041074310000 1.077206970000 0.582216490000 1.000000000000 C15 C -0.127090590000 0.981544930000 0.228326570000 1.000000000000 C16 C 0.164843890000 0.927431560000 0.791208770000 1.000000000000 C17 C 0.126227530000 0.871118630000 0.612260000000 1.000000000000 C18 C 0.080214450000 1.027066750000 0.768158220000 1.000000000000 C19 C 0.040720810000 0.970873750000 0.586569940000 1.000000000000 C20 C -0.022131030000 0.997604850000 0.490574080000 1.000000000000 C21 C -0.067023200000 0.948584960000 0.306756230000 1.000000000000 N1 N -0.052344250000 0.871648270000 0.208373060000 1.000000000000 H1 H 0.294348840000 0.808660510000 0.883005430000 1.000000000000 H2 H 0.227607780000 0.710665240000 0.572768820000 1.000000000000 H3 H -0.184489030000 0.815786230000 -0.182654260000 1.000000000000 H4 H 0.255048560000 0.945823670000 1.022120730000 1.000000000000 H5 H 0.121408760000 0.749722150000 0.401062850000 1.000000000000 H6 H -0.215100080000 0.957160180000 -0.010280280000 1.000000000000 H7 H -0.113051670000 1.169234250000 0.577104360000 1.000000000000 H8 H -0.017141000000 1.190865500000 0.826324460000 1.000000000000 H9 H -0.189009660000 1.085583010000 0.266265730000 1.000000000000 H10 H 0.088344660000 1.147508920000 0.987600700000 1.000000000000 H11 H -0.078112820000 0.766589240000 -0.028747530000 1.000000000000 H12 H 0.168457550000 1.048105200000 0.999621420000 1.000000000000 H13 H 0.037671420000 0.850814620000 0.381171950000 1.000000000000 #END data_mol4_opt_33-QR-33-1801-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.6227 _cell_length_b 28.6934 _cell_length_c 3.9467 _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 0.266076610000 0.627350950000 0.210241920000 1.000000000000 C2 C 0.305669020000 0.667663210000 0.043179480000 1.000000000000 C3 C 0.933686940000 0.715527640000 -0.532377000000 1.000000000000 C4 C 0.332760120000 0.591556760000 0.294268540000 1.000000000000 C5 C 0.410979910000 0.671159280000 -0.035683750000 1.000000000000 C6 C 0.992321270000 0.677660810000 -0.432108060000 1.000000000000 C7 C 0.952115860000 0.564757720000 -0.000226900000 1.000000000000 C8 C 0.795809960000 0.526257840000 0.235034570000 1.000000000000 C9 C 1.002042280000 0.600489190000 -0.159777390000 1.000000000000 C10 C 0.691260260000 0.524229960000 0.307357540000 1.000000000000 C11 C 0.824469310000 0.714948640000 -0.462081590000 1.000000000000 C12 C 0.514653830000 0.558581930000 0.296124780000 1.000000000000 C13 C 0.591315830000 0.637738090000 -0.032110530000 1.000000000000 C14 C 0.841004260000 0.565792970000 0.065586860000 1.000000000000 C15 C 0.942812010000 0.640011760000 -0.264992120000 1.000000000000 C16 C 0.442871190000 0.594049720000 0.216003590000 1.000000000000 C17 C 0.483086960000 0.634628150000 0.047462570000 1.000000000000 C18 C 0.622043530000 0.561738460000 0.217283640000 1.000000000000 C19 C 0.663759040000 0.602481180000 0.046334450000 1.000000000000 C20 C 0.777544840000 0.604178360000 -0.031925030000 1.000000000000 C21 C 0.831059130000 0.642422780000 -0.203580850000 1.000000000000 N1 N 0.775695110000 0.680465840000 -0.306651200000 1.000000000000 H1 H 0.182431680000 0.625175470000 0.270810480000 1.000000000000 H2 H 0.251661440000 0.695670750000 -0.021440440000 1.000000000000 H3 H 0.969251550000 0.744960640000 -0.661214070000 1.000000000000 H4 H 0.302745010000 0.560765780000 0.421834610000 1.000000000000 H5 H 0.441418130000 0.701857530000 -0.163209440000 1.000000000000 H6 H 1.076944410000 0.675995370000 -0.479215950000 1.000000000000 H7 H 0.996323710000 0.534342790000 0.081257590000 1.000000000000 H8 H 0.848176430000 0.497824240000 0.303828750000 1.000000000000 H9 H 1.086558030000 0.599433570000 -0.208985340000 1.000000000000 H10 H 0.657861540000 0.494164610000 0.435309610000 1.000000000000 H11 H 0.775089990000 0.744244670000 -0.537386210000 1.000000000000 H12 H 0.486198860000 0.527520660000 0.424240810000 1.000000000000 H13 H 0.619746080000 0.668528030000 -0.159029360000 1.000000000000 #END data_mol4_opt_14-QR-14-6239-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.5682 _cell_length_b 20.4379 _cell_length_c 15.4 _cell_angle_alpha 90.0 _cell_angle_beta 79.3104 _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 0.548190940000 0.951601900000 0.863726570000 1.000000000000 C2 C 0.615595790000 0.901772230000 0.798630800000 1.000000000000 C3 C -0.251012840000 0.541702620000 0.796138820000 1.000000000000 C4 C 0.323158330000 0.943093360000 0.935003980000 1.000000000000 C5 C 0.456180520000 0.844677460000 0.806460080000 1.000000000000 C6 C -0.468165800000 0.538847200000 0.870751480000 1.000000000000 C7 C -0.768033840000 0.641738450000 1.064174210000 1.000000000000 C8 C -0.639848350000 0.750703340000 1.110840950000 1.000000000000 C9 C -0.733216280000 0.589900470000 1.008010340000 1.000000000000 C10 C -0.477239540000 0.806341430000 1.100370610000 1.000000000000 C11 C -0.076048020000 0.598704120000 0.782549300000 1.000000000000 C12 C -0.079324840000 0.872850830000 1.016715290000 1.000000000000 C13 C 0.054420130000 0.775571750000 0.888573190000 1.000000000000 C14 C -0.584721840000 0.698546890000 1.047519760000 1.000000000000 C15 C -0.509478920000 0.591857150000 0.930534230000 1.000000000000 C16 C 0.152721000000 0.884241070000 0.945237970000 1.000000000000 C17 C 0.219923160000 0.833895800000 0.879730390000 1.000000000000 C18 C -0.243163400000 0.814925310000 1.025440220000 1.000000000000 C19 C -0.178221530000 0.763689150000 0.959665060000 1.000000000000 C20 C -0.357414880000 0.703515060000 0.971676500000 1.000000000000 C21 C -0.320617910000 0.647996890000 0.911402790000 1.000000000000 N1 N -0.108241490000 0.649030790000 0.836892010000 1.000000000000 H1 H 0.676792910000 0.996512700000 0.856468870000 1.000000000000 H2 H 0.794632150000 0.909378150000 0.742611050000 1.000000000000 H3 H -0.213693310000 0.501888720000 0.748951400000 1.000000000000 H4 H 0.271350210000 0.981036110000 0.984776090000 1.000000000000 H5 H 0.506991720000 0.806583100000 0.756901840000 1.000000000000 H6 H -0.610671280000 0.496219940000 0.884950630000 1.000000000000 H7 H -0.938130540000 0.640946250000 1.123543360000 1.000000000000 H8 H -0.816938460000 0.744247240000 1.167719750000 1.000000000000 H9 H -0.873564200000 0.546885420000 1.021127430000 1.000000000000 H10 H -0.520857310000 0.845504150000 1.148592880000 1.000000000000 H11 H 0.098358690000 0.602995410000 0.724238680000 1.000000000000 H12 H -0.134305480000 0.910178370000 1.067283990000 1.000000000000 H13 H 0.108648040000 0.738452940000 0.838520480000 1.000000000000 #END data_mol4_opt_14-QR-14-1908-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.867 _cell_length_b 15.182 _cell_length_c 23.8901 _cell_angle_alpha 90.0 _cell_angle_beta 94.74360000000001 _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 0.891954890000 0.399530940000 0.541298820000 1.000000000000 C2 C 0.802115480000 0.469435900000 0.576974130000 1.000000000000 C3 C 1.147382120000 0.484338930000 0.926934270000 1.000000000000 C4 C 1.049689760000 0.325186790000 0.563477620000 1.000000000000 C5 C 0.872344780000 0.463226990000 0.633945590000 1.000000000000 C6 C 1.302457420000 0.406403020000 0.943969700000 1.000000000000 C7 C 1.602200560000 0.200484670000 0.881143730000 1.000000000000 C8 C 1.596675480000 0.147838840000 0.784379400000 1.000000000000 C9 C 1.535385750000 0.261052790000 0.920679790000 1.000000000000 C10 C 1.523267530000 0.156841730000 0.728376880000 1.000000000000 C11 C 1.065991640000 0.496563980000 0.868988520000 1.000000000000 C12 C 1.286861230000 0.242082150000 0.647596840000 1.000000000000 C13 C 1.110236600000 0.379640590000 0.717105900000 1.000000000000 C14 C 1.514541370000 0.215926290000 0.822786160000 1.000000000000 C15 C 1.374563600000 0.342031640000 0.903917370000 1.000000000000 C16 C 1.126517970000 0.316523370000 0.622617670000 1.000000000000 C17 C 1.036464440000 0.386873800000 0.658724870000 1.000000000000 C18 C 1.359597920000 0.234967800000 0.705538870000 1.000000000000 C19 C 1.270814940000 0.305607100000 0.742528750000 1.000000000000 C20 C 1.353159910000 0.295116270000 0.803337210000 1.000000000000 C21 C 1.282284750000 0.360091470000 0.845722250000 1.000000000000 N1 N 1.129267690000 0.437981270000 0.830484570000 1.000000000000 H1 H 0.834347690000 0.405567200000 0.496266490000 1.000000000000 H2 H 0.677312460000 0.527833180000 0.558653090000 1.000000000000 H3 H 1.088727720000 0.535073740000 0.956591150000 1.000000000000 H4 H 1.118410690000 0.271745720000 0.536344430000 1.000000000000 H5 H 0.804237380000 0.516448900000 0.661269270000 1.000000000000 H6 H 1.371884530000 0.393031950000 0.988096990000 1.000000000000 H7 H 1.725155310000 0.138398100000 0.893328910000 1.000000000000 H8 H 1.720356500000 0.088543460000 0.801622080000 1.000000000000 H9 H 1.602926150000 0.248827860000 0.964973870000 1.000000000000 H10 H 1.586675860000 0.105001580000 0.699692620000 1.000000000000 H11 H 0.943126620000 0.557393920000 0.853693860000 1.000000000000 H12 H 1.357177810000 0.187843170000 0.621170410000 1.000000000000 H13 H 1.040553290000 0.433337710000 0.743412540000 1.000000000000 #END data_mol4_opt_29-QR-29-16-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.7213 _cell_length_b 4.3914 _cell_length_c 12.2274 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.144541350000 0.924547790000 0.419280150000 1.000000000000 C2 C 0.103539160000 0.768242640000 0.467724400000 1.000000000000 C3 C 0.016476680000 0.851937310000 1.123724690000 1.000000000000 C4 C 0.174457460000 1.109788440000 0.481163710000 1.000000000000 C5 C 0.093485090000 0.801174350000 0.576864010000 1.000000000000 C6 C 0.049389660000 1.040876100000 1.176917530000 1.000000000000 C7 C 0.160850730000 1.507315470000 1.114031470000 1.000000000000 C8 C 0.207677100000 1.602178410000 0.945710150000 1.000000000000 C9 C 0.123286420000 1.376408620000 1.172252690000 1.000000000000 C10 C 0.216165120000 1.563609980000 0.837634990000 1.000000000000 C11 C 0.023896330000 0.804918640000 1.011116560000 1.000000000000 C12 C 0.194407910000 1.335171890000 0.662254190000 1.000000000000 C13 C 0.113850760000 1.028125280000 0.756266280000 1.000000000000 C14 C 0.166851680000 1.452446170000 0.999779250000 1.000000000000 C15 C 0.088898230000 1.179824200000 1.118759940000 1.000000000000 C16 C 0.165067360000 1.149209370000 0.595056930000 1.000000000000 C17 C 0.123752110000 0.992098120000 0.644194070000 1.000000000000 C18 C 0.184563560000 1.370463140000 0.773470330000 1.000000000000 C19 C 0.142880270000 1.213690400000 0.824184810000 1.000000000000 C20 C 0.133952830000 1.258427360000 0.941712630000 1.000000000000 C21 C 0.093632180000 1.118694830000 1.004108600000 1.000000000000 N1 N 0.060327470000 0.930533150000 0.954317990000 1.000000000000 H1 H 0.151959420000 0.895769890000 0.332708420000 1.000000000000 H2 H 0.080243910000 0.622475870000 0.417417620000 1.000000000000 H3 H -0.014232630000 0.741950810000 1.165956250000 1.000000000000 H4 H 0.205774720000 1.229236020000 0.444394110000 1.000000000000 H5 H 0.062226860000 0.682328730000 0.614051830000 1.000000000000 H6 H 0.045646670000 1.086488880000 1.263766000000 1.000000000000 H7 H 0.187355890000 1.658117830000 1.153783230000 1.000000000000 H8 H 0.231698170000 1.748362270000 0.994243080000 1.000000000000 H9 H 0.118965720000 1.419342510000 1.259106480000 1.000000000000 H10 H 0.247111120000 1.678041810000 0.797516820000 1.000000000000 H11 H -0.001346110000 0.657022790000 0.965826810000 1.000000000000 H12 H 0.225960110000 1.456259070000 0.627039370000 1.000000000000 H13 H 0.082588660000 0.908107070000 0.791403750000 1.000000000000 #END data_mol4_opt_14-QR-14-5542-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 25.6032 _cell_length_b 3.7251 _cell_length_c 25.365 _cell_angle_alpha 90.0 _cell_angle_beta 144.7134 _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 0.697311990000 0.952332430000 0.076985090000 1.000000000000 C2 C 0.785090740000 1.071366540000 0.164079100000 1.000000000000 C3 C 0.979953950000 1.304169960000 0.632118010000 1.000000000000 C4 C 0.634914970000 0.863993820000 0.063251760000 1.000000000000 C5 C 0.808260290000 1.099022780000 0.235262560000 1.000000000000 C6 C 0.911391280000 1.211513710000 0.609483330000 1.000000000000 C7 C 0.674693120000 0.896502120000 0.408205630000 1.000000000000 C8 C 0.572607210000 0.763272210000 0.250874080000 1.000000000000 C9 C 0.755162360000 1.002994370000 0.495030900000 1.000000000000 C10 C 0.552699470000 0.739185680000 0.182590890000 1.000000000000 C11 C 0.962246610000 1.283419440000 0.563138660000 1.000000000000 C12 C 0.595719700000 0.803523850000 0.125740210000 1.000000000000 C13 C 0.768082270000 1.036428250000 0.296233060000 1.000000000000 C14 C 0.659967590000 0.879933150000 0.340539020000 1.000000000000 C15 C 0.826893500000 1.100536960000 0.519766220000 1.000000000000 C16 C 0.656765260000 0.889743420000 0.135864660000 1.000000000000 C17 C 0.745206820000 1.009517390000 0.223785190000 1.000000000000 C18 C 0.618491750000 0.830690120000 0.197672660000 1.000000000000 C19 C 0.707663420000 0.950530330000 0.286936800000 1.000000000000 C20 C 0.728552260000 0.974338980000 0.360696310000 1.000000000000 C21 C 0.814851810000 1.087720670000 0.453820560000 1.000000000000 N1 N 0.884292910000 1.181340670000 0.478790190000 1.000000000000 H1 H 0.680119070000 0.932077080000 0.021368250000 1.000000000000 H2 H 0.833639970000 1.140155410000 0.173686710000 1.000000000000 H3 H 1.045565770000 1.390266120000 0.700325260000 1.000000000000 H4 H 0.567883110000 0.773189340000 -0.003148600000 1.000000000000 H5 H 0.875172380000 1.189627060000 0.301787040000 1.000000000000 H6 H 0.920842310000 1.221635440000 0.659674600000 1.000000000000 H7 H 0.619349190000 0.820945410000 0.388373620000 1.000000000000 H8 H 0.522631780000 0.694217080000 0.239298900000 1.000000000000 H9 H 0.765837050000 1.014782560000 0.546101860000 1.000000000000 H10 H 0.486468780000 0.650417150000 0.115060380000 1.000000000000 H11 H 1.014728610000 1.354223580000 0.578188190000 1.000000000000 H12 H 0.528266900000 0.712659750000 0.059795070000 1.000000000000 H13 H 0.834938200000 1.126697780000 0.361703960000 1.000000000000 #END data_mol4_opt_33-QR-33-1222-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.3445 _cell_length_b 20.3303 _cell_length_c 5.8682 _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 0.228366880000 0.368786720000 0.257515180000 1.000000000000 C2 C 0.253453150000 0.332114740000 0.058007300000 1.000000000000 C3 C 0.865381150000 0.290077330000 -0.534618770000 1.000000000000 C4 C 0.307988500000 0.401949280000 0.372169760000 1.000000000000 C5 C 0.357566830000 0.329528110000 -0.021808890000 1.000000000000 C6 C 0.937394580000 0.325810470000 -0.406313670000 1.000000000000 C7 C 0.937182560000 0.430546820000 0.108412080000 1.000000000000 C8 C 0.794594580000 0.465035670000 0.371595990000 1.000000000000 C9 C 0.974424210000 0.397736100000 -0.077365130000 1.000000000000 C10 C 0.690782650000 0.466117150000 0.444632110000 1.000000000000 C11 C 0.756366260000 0.289829200000 -0.465025690000 1.000000000000 C12 C 0.501828870000 0.433307720000 0.403831600000 1.000000000000 C13 C 0.550075030000 0.361129050000 0.012813650000 1.000000000000 C14 C 0.825690010000 0.428811720000 0.172150460000 1.000000000000 C15 C 0.901177680000 0.360579440000 -0.212540530000 1.000000000000 C16 C 0.417259190000 0.400326990000 0.293760550000 1.000000000000 C17 C 0.442884750000 0.363387560000 0.092724590000 1.000000000000 C18 C 0.608134070000 0.431070060000 0.324204760000 1.000000000000 C19 C 0.635269990000 0.393824180000 0.121602520000 1.000000000000 C20 C 0.748541670000 0.392862710000 0.044433850000 1.000000000000 C21 C 0.788544460000 0.357588660000 -0.154391370000 1.000000000000 N1 N 0.719748670000 0.321691940000 -0.285460410000 1.000000000000 H1 H 0.145452290000 0.370299870000 0.318293080000 1.000000000000 H2 H 0.189323180000 0.306150250000 -0.030580050000 1.000000000000 H3 H 0.890565940000 0.262844930000 -0.684164840000 1.000000000000 H4 H 0.289045310000 0.429980650000 0.524409480000 1.000000000000 H5 H 0.376968280000 0.301580550000 -0.173903770000 1.000000000000 H6 H 1.022629750000 0.327920930000 -0.451039660000 1.000000000000 H7 H 0.992203480000 0.459067220000 0.213307350000 1.000000000000 H8 H 0.857108120000 0.491686400000 0.462915970000 1.000000000000 H9 H 1.059333620000 0.399284100000 -0.124674310000 1.000000000000 H10 H 0.668129350000 0.493614940000 0.595732070000 1.000000000000 H11 H 0.696654660000 0.262110330000 -0.561804920000 1.000000000000 H12 H 0.484498560000 0.461704640000 0.556243720000 1.000000000000 H13 H 0.567460770000 0.333022520000 -0.138421480000 1.000000000000 #END data_mol4_opt_14-QR-14-4955-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2784 _cell_length_b 11.8341 _cell_length_c 28.3754 _cell_angle_alpha 90.0 _cell_angle_beta 94.7416 _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 0.451122360000 0.829671160000 0.582211820000 1.000000000000 C2 C 0.309049500000 0.857161820000 0.624311720000 1.000000000000 C3 C 0.271895970000 1.493970750000 0.751253590000 1.000000000000 C4 C 0.601925850000 0.910987130000 0.558341710000 1.000000000000 C5 C 0.321357400000 0.965315390000 0.641478830000 1.000000000000 C6 C 0.431966700000 1.567261510000 0.724469810000 1.000000000000 C7 C 0.854629170000 1.562822760000 0.616046710000 1.000000000000 C8 C 0.962409370000 1.413467610000 0.560129620000 1.000000000000 C9 C 0.730425180000 1.602790040000 0.655304040000 1.000000000000 C10 C 0.943976990000 1.305693200000 0.544394280000 1.000000000000 C11 C 0.246998410000 1.380848490000 0.736224920000 1.000000000000 C12 C 0.770475810000 1.110908850000 0.552340610000 1.000000000000 C13 C 0.490464870000 1.163850870000 0.634852470000 1.000000000000 C14 C 0.823209790000 1.447188100000 0.602242380000 1.000000000000 C15 C 0.564435730000 1.528272420000 0.683528630000 1.000000000000 C16 C 0.619253540000 1.024453770000 0.575230000000 1.000000000000 C17 C 0.476199960000 1.052515770000 0.617654030000 1.000000000000 C18 C 0.784686990000 1.221321990000 0.569474960000 1.000000000000 C19 C 0.640596250000 1.250969850000 0.612236970000 1.000000000000 C20 C 0.661383280000 1.368565930000 0.628879410000 1.000000000000 C21 C 0.527721470000 1.411503510000 0.670897250000 1.000000000000 N1 N 0.367677360000 1.341559360000 0.698274540000 1.000000000000 H1 H 0.439127980000 0.743560600000 0.569126820000 1.000000000000 H2 H 0.190583510000 0.791637750000 0.642745950000 1.000000000000 H3 H 0.167421140000 1.521207710000 0.782841440000 1.000000000000 H4 H 0.710590200000 0.890214110000 0.526216610000 1.000000000000 H5 H 0.213127300000 0.986560810000 0.673575080000 1.000000000000 H6 H 0.459129270000 1.655632710000 0.734180720000 1.000000000000 H7 H 0.981723490000 1.618776360000 0.594139570000 1.000000000000 H8 H 1.083531960000 1.477275300000 0.541108930000 1.000000000000 H9 H 0.755250800000 1.690845600000 0.665557860000 1.000000000000 H10 H 1.049807280000 1.281085260000 0.512493730000 1.000000000000 H11 H 0.121949170000 1.320002300000 0.756410190000 1.000000000000 H12 H 0.881051380000 1.091791050000 0.520182840000 1.000000000000 H13 H 0.381103970000 1.183013070000 0.666761830000 1.000000000000 #END data_mol4_opt_14-QR-14-6955-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.5093 _cell_length_b 9.4026 _cell_length_c 23.969 _cell_angle_alpha 90.0 _cell_angle_beta 57.2976 _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 0.586592280000 0.944092100000 0.351832690000 1.000000000000 C2 C 0.412088900000 0.849489590000 0.376206830000 1.000000000000 C3 C -0.062935090000 0.314310180000 0.705384110000 1.000000000000 C4 C 0.695615860000 0.953706630000 0.382576420000 1.000000000000 C5 C 0.350993920000 0.766877410000 0.430731780000 1.000000000000 C6 C 0.059959600000 0.332608300000 0.731269870000 1.000000000000 C7 C 0.521713750000 0.544654100000 0.698219880000 1.000000000000 C8 C 0.742303370000 0.721423070000 0.613871340000 1.000000000000 C9 C 0.359156910000 0.450279870000 0.727733640000 1.000000000000 C10 C 0.796847340000 0.801218670000 0.560001400000 1.000000000000 C11 C -0.011842470000 0.395135170000 0.649239720000 1.000000000000 C12 C 0.742027750000 0.874497750000 0.472795830000 1.000000000000 C13 C 0.399366310000 0.689658420000 0.520216870000 1.000000000000 C14 C 0.567393780000 0.624230700000 0.641260250000 1.000000000000 C15 C 0.230387770000 0.429643070000 0.701637940000 1.000000000000 C16 C 0.636308070000 0.869208630000 0.439458310000 1.000000000000 C17 C 0.460405910000 0.773738970000 0.464199070000 1.000000000000 C18 C 0.681393250000 0.790899790000 0.528338010000 1.000000000000 C19 C 0.503675930000 0.694198070000 0.553983590000 1.000000000000 C20 C 0.445532050000 0.608383590000 0.612740080000 1.000000000000 C21 C 0.271033930000 0.507440430000 0.644479810000 1.000000000000 N1 N 0.145914420000 0.486483550000 0.620309100000 1.000000000000 H1 H 0.632809180000 1.008721100000 0.308578600000 1.000000000000 H2 H 0.327591560000 0.843307730000 0.351213280000 1.000000000000 H3 H -0.194853580000 0.240770650000 0.726957160000 1.000000000000 H4 H 0.828860990000 1.025784500000 0.364061570000 1.000000000000 H5 H 0.217907420000 0.694644410000 0.449457600000 1.000000000000 H6 H 0.028535220000 0.273442340000 0.774573280000 1.000000000000 H7 H 0.621228910000 0.561590670000 0.717642270000 1.000000000000 H8 H 0.830124840000 0.729254670000 0.637761270000 1.000000000000 H9 H 0.325400540000 0.390201520000 0.771044920000 1.000000000000 H10 H 0.929255970000 0.874465860000 0.539711190000 1.000000000000 H11 H -0.105261480000 0.383951970000 0.627182370000 1.000000000000 H12 H 0.875950290000 0.945789850000 0.454979360000 1.000000000000 H13 H 0.266637140000 0.618792930000 0.537963740000 1.000000000000 #END data_mol4_opt_2-QR-2-8919-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.7903 _cell_length_b 33.3345 _cell_length_c 9.6482 _cell_angle_alpha 147.8736 _cell_angle_beta 138.8941 _cell_angle_gamma 14.2247 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 0.767449490000 0.700970160000 0.526460430000 1.000000000000 C2 C 0.455116310000 0.932769140000 0.775037250000 1.000000000000 C3 C -1.270127630000 1.956871840000 0.801989400000 1.000000000000 C4 C 0.807969650000 0.626246140000 0.258629240000 1.000000000000 C5 C 0.191118950000 1.084020930000 0.749465210000 1.000000000000 C6 C -1.198304330000 1.862131820000 0.523934310000 1.000000000000 C7 C -0.485085270000 1.303118510000 -0.205462180000 1.000000000000 C8 C 0.089029870000 0.929123860000 -0.388095610000 1.000000000000 C9 C -0.797107260000 1.527866800000 0.008128960000 1.000000000000 C10 C 0.342945240000 0.785519920000 -0.353103590000 1.000000000000 C11 C -1.013231960000 1.813746260000 0.848725950000 1.000000000000 C12 C 0.565354010000 0.712429750000 -0.043866850000 1.000000000000 C13 C -0.045710100000 1.166274700000 0.444783790000 1.000000000000 C14 C -0.232602250000 1.164795000000 -0.147162680000 1.000000000000 C15 C -0.876424130000 1.629219480000 0.297391860000 1.000000000000 C16 C 0.538322330000 0.779168640000 0.224189700000 1.000000000000 C17 C 0.223037200000 1.012977640000 0.474248890000 1.000000000000 C18 C 0.298423190000 0.864821720000 -0.072656580000 1.000000000000 C19 C -0.021535540000 1.101379920000 0.177848040000 1.000000000000 C20 C -0.295536160000 1.255507530000 0.136467950000 1.000000000000 C21 C -0.629953840000 1.496238060000 0.365094150000 1.000000000000 N1 N -0.710382300000 1.595989150000 0.642809800000 1.000000000000 H1 H 0.973864170000 0.583528820000 0.550749800000 1.000000000000 H2 H 0.427657790000 0.988884190000 0.985453100000 1.000000000000 H3 H -1.514519150000 2.134929830000 0.980557130000 1.000000000000 H4 H 1.046042010000 0.449476630000 0.068652630000 1.000000000000 H5 H -0.047436920000 1.260920950000 0.938633340000 1.000000000000 H6 H -1.385829040000 1.963552570000 0.473731210000 1.000000000000 H7 H -0.420967920000 1.223386370000 -0.427411080000 1.000000000000 H8 H 0.123167800000 0.868833550000 -0.600668660000 1.000000000000 H9 H -0.987720540000 1.631886590000 -0.037985910000 1.000000000000 H10 H 0.585184460000 0.607575130000 -0.536757760000 1.000000000000 H11 H -1.059546780000 1.881897300000 1.065719570000 1.000000000000 H12 H 0.801465980000 0.536402230000 -0.236388740000 1.000000000000 H13 H -0.280208390000 1.341032480000 0.635507660000 1.000000000000 #END data_mol4_opt_14-QR-14-4653-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2751 _cell_length_b 4.3973 _cell_length_c 30.1668 _cell_angle_alpha 90.0 _cell_angle_beta 63.1016 _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 0.309332950000 0.237346640000 0.892038680000 1.000000000000 C2 C 0.305909550000 0.391369170000 0.851235110000 1.000000000000 C3 C -0.259462880000 0.324692800000 0.769281110000 1.000000000000 C4 C 0.214243530000 0.055358520000 0.922353190000 1.000000000000 C5 C 0.207440730000 0.359513180000 0.841779180000 1.000000000000 C6 C -0.348033650000 0.134277310000 0.801950940000 1.000000000000 C7 C -0.405326710000 -0.335597100000 0.911918490000 1.000000000000 C8 C -0.287754620000 -0.430796120000 0.957750020000 1.000000000000 C9 C -0.422953070000 -0.203928640000 0.874940030000 1.000000000000 C10 C -0.188880440000 -0.392297900000 0.965780540000 1.000000000000 C11 C -0.154824110000 0.371324360000 0.776195780000 1.000000000000 C12 C 0.010643140000 -0.166224200000 0.943269750000 1.000000000000 C13 C 0.004837530000 0.137414660000 0.863232580000 1.000000000000 C14 C -0.297470820000 -0.281261630000 0.917401100000 1.000000000000 C15 C -0.332308840000 -0.006622870000 0.840711150000 1.000000000000 C16 C 0.110298710000 0.017022480000 0.913574270000 1.000000000000 C17 C 0.106483050000 0.172022400000 0.872483770000 1.000000000000 C18 C -0.090101560000 -0.200562870000 0.934014050000 1.000000000000 C19 C -0.095346240000 -0.044802250000 0.892700550000 1.000000000000 C20 C -0.203585420000 -0.087763510000 0.884479610000 1.000000000000 C21 C -0.222644070000 0.053820370000 0.844916010000 1.000000000000 N1 N -0.137089040000 0.243628620000 0.811890620000 1.000000000000 H1 H 0.388068460000 0.265168020000 0.898973680000 1.000000000000 H2 H 0.382072970000 0.534603920000 0.827622180000 1.000000000000 H3 H -0.268754790000 0.436382550000 0.739166000000 1.000000000000 H4 H 0.216655400000 -0.062472300000 0.953503830000 1.000000000000 H5 H 0.204538570000 0.476777210000 0.810692990000 1.000000000000 H6 H -0.430943270000 0.089223140000 0.798614760000 1.000000000000 H7 H -0.473809490000 -0.486535570000 0.938347790000 1.000000000000 H8 H -0.362471030000 -0.576465170000 0.981826200000 1.000000000000 H9 H -0.505236560000 -0.246323590000 0.871028090000 1.000000000000 H10 H -0.182468430000 -0.506201960000 0.996415420000 1.000000000000 H11 H -0.082468410000 0.520644940000 0.751160130000 1.000000000000 H12 H 0.011401730000 -0.286379010000 0.974574010000 1.000000000000 H13 H 0.003901070000 0.256239550000 0.832183510000 1.000000000000 #END data_mol4_opt_14-QR-14-3688-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.9402 _cell_length_b 4.1252 _cell_length_c 16.7469 _cell_angle_alpha 90.0 _cell_angle_beta 76.154 _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 0.463375790000 0.791464970000 0.612549270000 1.000000000000 C2 C 0.422789530000 0.622552250000 0.569449610000 1.000000000000 C3 C 0.067961420000 -0.312450520000 0.778428110000 1.000000000000 C4 C 0.445913630000 0.811812040000 0.696545450000 1.000000000000 C5 C 0.365744480000 0.478238720000 0.611453480000 1.000000000000 C6 C 0.056274800000 -0.277692270000 0.862213250000 1.000000000000 C7 C 0.133998230000 0.101097300000 1.015271140000 1.000000000000 C8 C 0.235129800000 0.412811090000 1.003290150000 1.000000000000 C9 C 0.089942430000 -0.066450290000 0.983580140000 1.000000000000 C10 C 0.290932650000 0.552282350000 0.959348150000 1.000000000000 C11 C 0.125523260000 -0.171362120000 0.730211350000 1.000000000000 C12 C 0.366615000000 0.676953930000 0.828052040000 1.000000000000 C13 C 0.287367930000 0.347095860000 0.742875140000 1.000000000000 C14 C 0.191764200000 0.239845480000 0.963766980000 1.000000000000 C15 C 0.101199860000 -0.105574070000 0.897063330000 1.000000000000 C16 C 0.386852240000 0.664289870000 0.742226220000 1.000000000000 C17 C 0.345787680000 0.493874620000 0.698994100000 1.000000000000 C18 C 0.308663520000 0.530923160000 0.871511850000 1.000000000000 C19 C 0.266609270000 0.358557110000 0.828642550000 1.000000000000 C20 C 0.205942300000 0.208935810000 0.877141150000 1.000000000000 C21 C 0.158633040000 0.029925460000 0.843196500000 1.000000000000 N1 N 0.168499310000 -0.009456250000 0.760605470000 1.000000000000 H1 H 0.508396370000 0.904295890000 0.578282380000 1.000000000000 H2 H 0.437410650000 0.608975510000 0.502902040000 1.000000000000 H3 H 0.034466150000 -0.442923490000 0.749760890000 1.000000000000 H4 H 0.476809500000 0.940489550000 0.729574380000 1.000000000000 H5 H 0.334669210000 0.349304790000 0.578753190000 1.000000000000 H6 H 0.012700200000 -0.380748130000 0.902758200000 1.000000000000 H7 H 0.126008110000 0.133129400000 1.081209360000 1.000000000000 H8 H 0.221804770000 0.428910850000 1.069860220000 1.000000000000 H9 H 0.046122340000 -0.171152840000 1.023154590000 1.000000000000 H10 H 0.323360660000 0.682730380000 0.989819110000 1.000000000000 H11 H 0.136637980000 -0.193007080000 0.663567880000 1.000000000000 H12 H 0.396903980000 0.804148590000 0.862230950000 1.000000000000 H13 H 0.257256070000 0.220617490000 0.709110840000 1.000000000000 #END data_mol4_opt_4-QR-4-4518-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.0073 _cell_length_b 5.9611 _cell_length_c 10.951 _cell_angle_alpha 90.0 _cell_angle_beta 120.7354 _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 0.278594110000 0.093755200000 0.441125710000 1.000000000000 C2 C 0.342063140000 0.288684210000 0.442152960000 1.000000000000 C3 C 0.992507640000 0.744942310000 1.120012970000 1.000000000000 C4 C 0.322615560000 -0.039802460000 0.559038100000 1.000000000000 C5 C 0.447991710000 0.345126160000 0.561107030000 1.000000000000 C6 C 1.026433340000 0.599284540000 1.231334460000 1.000000000000 C7 C 0.916317220000 0.081349000000 1.311998400000 1.000000000000 C8 C 0.738701980000 -0.150746110000 1.172869110000 1.000000000000 C9 C 0.987688400000 0.259744720000 1.329954810000 1.000000000000 C10 C 0.634621940000 -0.200411730000 1.053048210000 1.000000000000 C11 C 0.884674630000 0.699927500000 0.993138310000 1.000000000000 C12 C 0.481781060000 -0.116053350000 0.808282710000 1.000000000000 C13 C 0.605548280000 0.266226720000 0.808929910000 1.000000000000 C14 C 0.807593720000 0.042790180000 1.181106500000 1.000000000000 C15 C 0.954058960000 0.412580400000 1.216146380000 1.000000000000 C16 C 0.432644910000 0.014040600000 0.684728680000 1.000000000000 C17 C 0.496924260000 0.210387370000 0.686166810000 1.000000000000 C18 C 0.589520230000 -0.060307740000 0.930059930000 1.000000000000 C19 C 0.655584540000 0.137294240000 0.932954390000 1.000000000000 C20 C 0.768865630000 0.188987200000 1.063764920000 1.000000000000 C21 C 0.845528050000 0.379903470000 1.082969760000 1.000000000000 N1 N 0.814959630000 0.527607820000 0.975252300000 1.000000000000 H1 H 0.194811680000 0.051607050000 0.345976790000 1.000000000000 H2 H 0.305820650000 0.392475610000 0.347751990000 1.000000000000 H3 H 1.046033410000 0.889672200000 1.128200880000 1.000000000000 H4 H 0.274335430000 -0.188596880000 0.558530190000 1.000000000000 H5 H 0.496637150000 0.493670510000 0.562210120000 1.000000000000 H6 H 1.108723350000 0.624739820000 1.331995800000 1.000000000000 H7 H 0.940926030000 -0.036823380000 1.397934660000 1.000000000000 H8 H 0.772684300000 -0.256963500000 1.266035730000 1.000000000000 H9 H 1.070246780000 0.287873410000 1.429805210000 1.000000000000 H10 H 0.583257430000 -0.347233570000 1.047879330000 1.000000000000 H11 H 0.854531680000 0.811040480000 0.902294040000 1.000000000000 H12 H 0.434737960000 -0.265407460000 0.809970330000 1.000000000000 H13 H 0.652349570000 0.414377720000 0.807545460000 1.000000000000 #END data_mol4_opt_14-QR-14-5538-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.011 _cell_length_b 4.1036 _cell_length_c 16.7761 _cell_angle_alpha 90.0 _cell_angle_beta 103.9972 _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 0.963530230000 0.789428230000 0.887874130000 1.000000000000 C2 C 0.922588690000 0.624946130000 0.931075530000 1.000000000000 C3 C 0.568491120000 -0.315526270000 0.722680170000 1.000000000000 C4 C 0.946278750000 0.806549520000 0.803913100000 1.000000000000 C5 C 0.865414500000 0.481670370000 0.889205070000 1.000000000000 C6 C 0.556383480000 -0.278725990000 0.639012580000 1.000000000000 C7 C 0.633561600000 0.100532030000 0.485969460000 1.000000000000 C8 C 0.735004640000 0.408454350000 0.497728970000 1.000000000000 C9 C 0.589533820000 -0.066008170000 0.517717030000 1.000000000000 C10 C 0.791075130000 0.545772310000 0.541518610000 1.000000000000 C11 C 0.626291890000 -0.176286900000 0.770743920000 1.000000000000 C12 C 0.866961500000 0.670306290000 0.672600170000 1.000000000000 C13 C 0.787167350000 0.347879410000 0.757953860000 1.000000000000 C14 C 0.691554000000 0.237599970000 0.537320650000 1.000000000000 C15 C 0.601112710000 -0.106271090000 0.604130360000 1.000000000000 C16 C 0.887075000000 0.660131120000 0.758372680000 1.000000000000 C17 C 0.845677450000 0.493967200000 0.801704030000 1.000000000000 C18 C 0.808857860000 0.525491520000 0.629279290000 1.000000000000 C19 C 0.766617920000 0.356137100000 0.672228140000 1.000000000000 C20 C 0.705892400000 0.206876340000 0.623861570000 1.000000000000 C21 C 0.658755320000 0.027744010000 0.657846250000 1.000000000000 N1 N 0.669057480000 -0.013804160000 0.740321140000 1.000000000000 H1 H 1.008640310000 0.901567580000 0.922037060000 1.000000000000 H2 H 0.937051650000 0.613840130000 0.997592660000 1.000000000000 H3 H 0.535181710000 -0.446533600000 0.751364360000 1.000000000000 H4 H 0.977427970000 0.931994600000 0.770809310000 1.000000000000 H5 H 0.834089440000 0.355934750000 0.921980140000 1.000000000000 H6 H 0.512655920000 -0.380699310000 0.598581150000 1.000000000000 H7 H 0.625385380000 0.132926070000 0.420100510000 1.000000000000 H8 H 0.721564250000 0.424378620000 0.431227150000 1.000000000000 H9 H 0.545559330000 -0.169593170000 0.478256290000 1.000000000000 H10 H 0.823617070000 0.674197350000 0.510989460000 1.000000000000 H11 H 0.637781910000 -0.199923090000 0.837284910000 1.000000000000 H12 H 0.897405160000 0.795088520000 0.638362340000 1.000000000000 H13 H 0.756864590000 0.224109210000 0.791782250000 1.000000000000 #END data_mol4_opt_9-QR-9-610-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.2865 _cell_length_b 17.8995 _cell_length_c 11.3181 _cell_angle_alpha 90.0 _cell_angle_beta 94.6764 _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 0.019529570000 0.081273540000 0.899216900000 1.000000000000 C2 C 0.155130580000 0.115868220000 0.834056070000 1.000000000000 C3 C 0.038281610000 0.233227130000 0.116935360000 1.000000000000 C4 C -0.149596580000 0.063529730000 0.844953320000 1.000000000000 C5 C 0.118149560000 0.131855420000 0.716240640000 1.000000000000 C6 C -0.134984230000 0.212088960000 0.072672160000 1.000000000000 C7 C -0.548680500000 0.122303260000 0.177416310000 1.000000000000 C8 C -0.621504200000 0.073974600000 0.370112440000 1.000000000000 C9 C -0.435560330000 0.155320280000 0.103313080000 1.000000000000 C10 C -0.579248530000 0.059355810000 0.486297430000 1.000000000000 C11 C 0.088323590000 0.219047040000 0.237485310000 1.000000000000 C12 C -0.363040770000 0.062414820000 0.662341840000 1.000000000000 C13 C -0.096250700000 0.130399910000 0.535576710000 1.000000000000 C14 C -0.491544060000 0.109062800000 0.299187800000 1.000000000000 C15 C -0.255667810000 0.177483290000 0.147350340000 1.000000000000 C16 C -0.192720850000 0.079372240000 0.722390540000 1.000000000000 C17 C -0.056395990000 0.114273830000 0.656399840000 1.000000000000 C18 C -0.402319580000 0.078387460000 0.542420450000 1.000000000000 C19 C -0.266072180000 0.113794940000 0.474683960000 1.000000000000 C20 C -0.313999650000 0.129627620000 0.348497530000 1.000000000000 C21 C -0.192950800000 0.165160680000 0.269092020000 1.000000000000 N1 N -0.020572610000 0.186870040000 0.309659530000 1.000000000000 H1 H 0.051207110000 0.069005410000 0.992472370000 1.000000000000 H2 H 0.288341200000 0.129525120000 0.878530130000 1.000000000000 H3 H 0.134133220000 0.259919090000 0.062010130000 1.000000000000 H4 H -0.253279600000 0.037111660000 0.894475890000 1.000000000000 H5 H 0.221274910000 0.158263630000 0.666301730000 1.000000000000 H6 H -0.181860850000 0.221546450000 -0.019600910000 1.000000000000 H7 H -0.686457260000 0.105150060000 0.145036350000 1.000000000000 H8 H -0.755582030000 0.059435680000 0.327685640000 1.000000000000 H9 H -0.480047510000 0.165215280000 0.010831810000 1.000000000000 H10 H -0.678540250000 0.032860920000 0.539163130000 1.000000000000 H11 H 0.224296980000 0.234947960000 0.276149790000 1.000000000000 H12 H -0.468513140000 0.035868970000 0.710295790000 1.000000000000 H13 H 0.008190740000 0.156694050000 0.487796850000 1.000000000000 #END data_mol4_opt_19-QR-19-5494-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.6428 _cell_length_b 4.215 _cell_length_c 26.6859 _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 0.199503470000 0.252484940000 0.333872730000 1.000000000000 C2 C 0.141173390000 0.436630520000 0.298797160000 1.000000000000 C3 C -0.506820180000 0.825728680000 0.309468440000 1.000000000000 C4 C 0.149897880000 0.117196290000 0.374142220000 1.000000000000 C5 C 0.034677050000 0.480864930000 0.304884770000 1.000000000000 C6 C -0.547349360000 0.675758540000 0.350905950000 1.000000000000 C7 C -0.454158550000 0.171670120000 0.455259930000 1.000000000000 C8 C -0.280449200000 -0.037839770000 0.478119070000 1.000000000000 C9 C -0.520678350000 0.340937370000 0.425551900000 1.000000000000 C10 C -0.175420060000 -0.074741190000 0.470715190000 1.000000000000 C11 C -0.397819890000 0.793637980000 0.300254830000 1.000000000000 C12 C -0.015730080000 0.025463020000 0.422020700000 1.000000000000 C13 C -0.129210050000 0.387555230000 0.353072350000 1.000000000000 C14 C -0.344029400000 0.145979170000 0.444329730000 1.000000000000 C15 C -0.480320510000 0.497383440000 0.382461780000 1.000000000000 C16 C 0.039094860000 0.158364450000 0.381618660000 1.000000000000 C17 C -0.019984170000 0.343961370000 0.346347610000 1.000000000000 C18 C -0.124133750000 0.068687560000 0.428616420000 1.000000000000 C19 C -0.184803650000 0.256217470000 0.393344450000 1.000000000000 C20 C -0.298903410000 0.295425380000 0.401924550000 1.000000000000 C21 C -0.370197200000 0.477387420000 0.370154970000 1.000000000000 N1 N -0.333009540000 0.629126740000 0.328844520000 1.000000000000 H1 H 0.283809050000 0.219888980000 0.328460170000 1.000000000000 H2 H 0.181809600000 0.542007420000 0.267124550000 1.000000000000 H3 H -0.556098760000 0.964467010000 0.284521900000 1.000000000000 H4 H 0.194228460000 -0.023489840000 0.400950990000 1.000000000000 H5 H -0.010031750000 0.621287610000 0.278203230000 1.000000000000 H6 H -0.630814640000 0.691625860000 0.360072550000 1.000000000000 H7 H -0.483857130000 0.051218760000 0.488306060000 1.000000000000 H8 H -0.319213420000 -0.147007470000 0.510011840000 1.000000000000 H9 H -0.604323190000 0.359411990000 0.434125070000 1.000000000000 H10 H -0.128042090000 -0.213989610000 0.496505330000 1.000000000000 H11 H -0.362471360000 0.908796540000 0.267843110000 1.000000000000 H12 H 0.027187440000 -0.116488080000 0.449213620000 1.000000000000 H13 H -0.171970470000 0.528126490000 0.326131510000 1.000000000000 #END data_mol4_opt_19-QR-19-506-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.2231 _cell_length_b 25.7525 _cell_length_c 13.0675 _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 0.244421900000 0.334940420000 0.232848840000 1.000000000000 C2 C 0.365440310000 0.299030040000 0.160008630000 1.000000000000 C3 C 0.067232500000 0.306285890000 -0.472271520000 1.000000000000 C4 C 0.058008930000 0.375516640000 0.202080400000 1.000000000000 C5 C 0.296979590000 0.304610760000 0.058205630000 1.000000000000 C6 C -0.123953600000 0.348078110000 -0.493185720000 1.000000000000 C7 C -0.524880320000 0.454422530000 -0.354366850000 1.000000000000 C8 C -0.549320590000 0.478579860000 -0.173639090000 1.000000000000 C9 C -0.427359710000 0.423922490000 -0.433090140000 1.000000000000 C10 C -0.475186270000 0.471660110000 -0.073959610000 1.000000000000 C11 C 0.150330150000 0.297551700000 -0.369485490000 1.000000000000 C12 C -0.207553260000 0.423160890000 0.060899670000 1.000000000000 C13 C 0.031645300000 0.352582590000 -0.081222520000 1.000000000000 C14 C -0.434248040000 0.443953120000 -0.251235330000 1.000000000000 C15 C -0.229907500000 0.380450110000 -0.413022150000 1.000000000000 C16 C -0.018027630000 0.382481760000 0.096679380000 1.000000000000 C17 C 0.103631680000 0.346369620000 0.023000970000 1.000000000000 C18 C -0.279018900000 0.429245700000 -0.042533690000 1.000000000000 C19 C -0.157168810000 0.393128240000 -0.117871580000 1.000000000000 C20 C -0.238650770000 0.401197030000 -0.226069940000 1.000000000000 C21 C -0.133634230000 0.368583890000 -0.310504100000 1.000000000000 N1 N 0.055775540000 0.326902480000 -0.292825250000 1.000000000000 H1 H 0.301020060000 0.329920290000 0.313180590000 1.000000000000 H2 H 0.512743820000 0.267125420000 0.185795700000 1.000000000000 H3 H 0.152643870000 0.280715620000 -0.532019290000 1.000000000000 H4 H -0.034688770000 0.402961530000 0.257517590000 1.000000000000 H5 H 0.389016260000 0.277292920000 0.002451720000 1.000000000000 H6 H -0.196218210000 0.356908650000 -0.570962950000 1.000000000000 H7 H -0.675473490000 0.487770570000 -0.368566430000 1.000000000000 H8 H -0.698319230000 0.510709970000 -0.197309560000 1.000000000000 H9 H -0.497230260000 0.432150090000 -0.511309570000 1.000000000000 H10 H -0.563201740000 0.498084530000 -0.015895480000 1.000000000000 H11 H 0.301579550000 0.264884130000 -0.349573620000 1.000000000000 H12 H -0.302963500000 0.450984620000 0.115185780000 1.000000000000 H13 H 0.125865660000 0.325014330000 -0.135217300000 1.000000000000 #END data_mol4_opt_2-QR-2-229-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.767 _cell_length_b 8.2086 _cell_length_c 12.1893 _cell_angle_alpha 38.5982 _cell_angle_beta 133.4523 _cell_angle_gamma 123.21990000000001 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 0.490678880000 0.175773830000 0.143145000000 1.000000000000 C2 C 0.421664810000 0.211989980000 -0.032889740000 1.000000000000 C3 C -0.280803510000 -0.230743440000 -0.503934110000 1.000000000000 C4 C 0.443502200000 0.057293030000 0.254465780000 1.000000000000 C5 C 0.307175870000 0.128799490000 -0.093178040000 1.000000000000 C6 C -0.317366460000 -0.348522550000 -0.378887330000 1.000000000000 C7 C -0.197873480000 -0.515534130000 0.087429540000 1.000000000000 C8 C -0.005618170000 -0.450259140000 0.308352420000 1.000000000000 C9 C -0.275203050000 -0.494623420000 -0.076256130000 1.000000000000 C10 C 0.106930370000 -0.364590510000 0.362066360000 1.000000000000 C11 C -0.164226360000 -0.138695900000 -0.453788310000 1.000000000000 C12 C 0.271840690000 -0.154308550000 0.304080070000 1.000000000000 C13 C 0.137326690000 -0.081702330000 -0.041559900000 1.000000000000 C14 C -0.080352560000 -0.419094170000 0.132068900000 1.000000000000 C15 C -0.239020290000 -0.373810140000 -0.207283130000 1.000000000000 C16 C 0.324585510000 -0.031764840000 0.196051900000 1.000000000000 C17 C 0.254705100000 0.004480190000 0.018618020000 1.000000000000 C18 C 0.155387730000 -0.239939760000 0.244281320000 1.000000000000 C19 C 0.083649450000 -0.204101900000 0.065076910000 1.000000000000 C20 C -0.038732740000 -0.297337840000 0.007919090000 1.000000000000 C21 C -0.121725710000 -0.274472020000 -0.167750000000 1.000000000000 N1 N -0.088782700000 -0.159084270000 -0.294994770000 1.000000000000 H1 H 0.581221550000 0.242857770000 0.188690750000 1.000000000000 H2 H 0.460523140000 0.306266620000 -0.119200180000 1.000000000000 H3 H -0.338737730000 -0.208198290000 -0.636793310000 1.000000000000 H4 H 0.495993150000 0.029370420000 0.388878110000 1.000000000000 H5 H 0.254292780000 0.156215570000 -0.227422630000 1.000000000000 H6 H -0.406299630000 -0.423440870000 -0.409474640000 1.000000000000 H7 H -0.224316010000 -0.607111830000 0.188684970000 1.000000000000 H8 H -0.042164380000 -0.544957670000 0.397920390000 1.000000000000 H9 H -0.364431240000 -0.568382750000 -0.109204280000 1.000000000000 H10 H 0.162679790000 -0.388918940000 0.495541680000 1.000000000000 H11 H -0.131707560000 -0.043995080000 -0.548897620000 1.000000000000 H12 H 0.322950070000 -0.184404440000 0.439171400000 1.000000000000 H13 H 0.086462980000 -0.052203320000 -0.175455180000 1.000000000000 #END data_mol4_opt_14-QR-14-185-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.6365 _cell_length_b 20.3629 _cell_length_c 15.2445 _cell_angle_alpha 90.0 _cell_angle_beta 79.2785 _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 0.045793850000 0.549479130000 0.364045770000 1.000000000000 C2 C 0.112065210000 0.599715970000 0.298591980000 1.000000000000 C3 C -0.747836220000 0.960465620000 0.297310490000 1.000000000000 C4 C -0.178609010000 0.557407090000 0.435495100000 1.000000000000 C5 C -0.047787200000 0.656632300000 0.306253390000 1.000000000000 C6 C -0.968103520000 0.962190270000 0.371196820000 1.000000000000 C7 C -1.273613120000 0.856793890000 0.563451280000 1.000000000000 C8 C -1.144779880000 0.747571250000 0.610418530000 1.000000000000 C9 C -1.237767200000 0.909256860000 0.507453960000 1.000000000000 C10 C -0.980894020000 0.692252430000 0.600316560000 1.000000000000 C11 C -0.571741990000 0.903792790000 0.284053880000 1.000000000000 C12 C -0.581474800000 0.626782360000 0.517067060000 1.000000000000 C13 C -0.449080470000 0.724986730000 0.388434260000 1.000000000000 C14 C -1.089214990000 0.800336380000 0.547117800000 1.000000000000 C15 C -1.011462430000 0.908380350000 0.430569600000 1.000000000000 C16 C -0.349570620000 0.616045060000 0.445539120000 1.000000000000 C17 C -0.283365000000 0.666820080000 0.379705920000 1.000000000000 C18 C -0.745887180000 0.684501360000 0.525590460000 1.000000000000 C19 C -0.681076280000 0.736290100000 0.459698010000 1.000000000000 C20 C -0.860313680000 0.796299490000 0.471634930000 1.000000000000 C21 C -0.821586990000 0.852604000000 0.411740000000 1.000000000000 N1 N -0.605998420000 0.852712170000 0.337977190000 1.000000000000 H1 H 0.174679480000 0.504710480000 0.356905070000 1.000000000000 H2 H 0.290643630000 0.592572250000 0.242447100000 1.000000000000 H3 H -0.708733540000 1.000936080000 0.250489700000 1.000000000000 H4 H -0.229655900000 0.519138140000 0.485515250000 1.000000000000 H5 H 0.002282480000 0.695053510000 0.256451800000 1.000000000000 H6 H -1.111341020000 1.004550010000 0.385175890000 1.000000000000 H7 H -1.445331630000 0.856807250000 0.622451410000 1.000000000000 H8 H -1.323019020000 0.753333320000 0.667035220000 1.000000000000 H9 H -1.378842980000 0.952014710000 0.520351120000 1.000000000000 H10 H -1.024555750000 0.652666270000 0.648592770000 1.000000000000 H11 H -0.394646120000 0.900422510000 0.226375030000 1.000000000000 H12 H -0.636271480000 0.589040000000 0.567743710000 1.000000000000 H13 H -0.395253480000 0.762485370000 0.338221520000 1.000000000000 #END data_mol4_opt_15-QR-15-1658-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 33.4119 _cell_length_b 3.6822 _cell_length_c 25.0004 _cell_angle_alpha 90.0 _cell_angle_beta 114.06100000000002 _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 0.384322930000 0.577189300000 0.967204330000 1.000000000000 C2 C 0.425024080000 0.489078340000 1.013884430000 1.000000000000 C3 C 0.463143190000 -0.110581660000 1.353798140000 1.000000000000 C4 C 0.346326210000 0.570501800000 0.975590080000 1.000000000000 C5 C 0.426697380000 0.396442090000 1.067786470000 1.000000000000 C6 C 0.423017740000 -0.103773550000 1.356775420000 1.000000000000 C7 C 0.307410460000 0.092895290000 1.260478380000 1.000000000000 C8 C 0.270666860000 0.276758710000 1.157897800000 1.000000000000 C9 C 0.343295680000 0.000270610000 1.309148440000 1.000000000000 C10 C 0.270521800000 0.365845990000 1.105377840000 1.000000000000 C11 C 0.464567150000 -0.019448300000 1.299973150000 1.000000000000 C12 C 0.309105720000 0.464421340000 1.042254100000 1.000000000000 C13 C 0.389078400000 0.291410200000 1.133400190000 1.000000000000 C14 C 0.310527280000 0.183412950000 1.206819820000 1.000000000000 C15 C 0.385113970000 -0.007778080000 1.306992330000 1.000000000000 C16 C 0.346877640000 0.475330670000 1.031159980000 1.000000000000 C17 C 0.387846460000 0.386185510000 1.078327910000 1.000000000000 C18 C 0.310387000000 0.370657420000 1.096941060000 1.000000000000 C19 C 0.351530650000 0.279133120000 1.144969210000 1.000000000000 C20 C 0.351215440000 0.181495220000 1.201806460000 1.000000000000 C21 C 0.389654640000 0.081435810000 1.253951150000 1.000000000000 N1 N 0.429905880000 0.071541750000 1.252695520000 1.000000000000 H1 H 0.383609930000 0.649995790000 0.924798220000 1.000000000000 H2 H 0.454789460000 0.495808430000 1.006427730000 1.000000000000 H3 H 0.492839140000 -0.183187400000 1.391183420000 1.000000000000 H4 H 0.315230110000 0.637720630000 0.940044090000 1.000000000000 H5 H 0.457691200000 0.328977520000 1.103477040000 1.000000000000 H6 H 0.419745600000 -0.171589820000 1.397049270000 1.000000000000 H7 H 0.275267150000 0.099874030000 1.261471600000 1.000000000000 H8 H 0.240431730000 0.273656450000 1.164234950000 1.000000000000 H9 H 0.340652840000 -0.068308890000 1.349783140000 1.000000000000 H10 H 0.240202570000 0.435721000000 1.068653860000 1.000000000000 H11 H 0.495693910000 -0.021639810000 1.295708930000 1.000000000000 H12 H 0.277681430000 0.531305730000 1.007278550000 1.000000000000 H13 H 0.420215830000 0.225148290000 1.168176030000 1.000000000000 #END data_mol4_opt_14-QR-14-2866-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.2929 _cell_length_b 3.8669 _cell_length_c 25.684 _cell_angle_alpha 90.0 _cell_angle_beta 81.1934 _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 0.663810100000 0.700953040000 0.109423230000 1.000000000000 C2 C 0.589716780000 0.654912800000 0.078890970000 1.000000000000 C3 C 0.608724050000 1.167178770000 -0.238775810000 1.000000000000 C4 C 0.748369100000 0.842803440000 0.087342530000 1.000000000000 C5 C 0.602067640000 0.751894620000 0.027030470000 1.000000000000 C6 C 0.696023210000 1.308854080000 -0.256093180000 1.000000000000 C7 C 0.916651950000 1.515528210000 -0.204076340000 1.000000000000 C8 C 0.965583580000 1.442796080000 -0.117614960000 1.000000000000 C9 C 0.853690630000 1.487559190000 -0.238461580000 1.000000000000 C10 C 0.950399770000 1.342676770000 -0.066603980000 1.000000000000 C11 C 0.589755920000 1.059481420000 -0.185910330000 1.000000000000 C12 C 0.848475480000 1.093378890000 0.008853080000 1.000000000000 C13 C 0.702779580000 1.001125040000 -0.050643090000 1.000000000000 C14 C 0.894075680000 1.402547150000 -0.150752020000 1.000000000000 C15 C 0.762943880000 1.342244480000 -0.221286510000 1.000000000000 C16 C 0.763630920000 0.946750950000 0.033454370000 1.000000000000 C17 C 0.689113620000 0.900635250000 0.002534660000 1.000000000000 C18 C 0.861896390000 1.193262960000 -0.043905090000 1.000000000000 C19 C 0.787314890000 1.147504030000 -0.075661770000 1.000000000000 C20 C 0.804855800000 1.256354500000 -0.131135560000 1.000000000000 C21 C 0.737472140000 1.225752770000 -0.168038700000 1.000000000000 N1 N 0.650418740000 1.086844860000 -0.152359490000 1.000000000000 H1 H 0.652786630000 0.622694940000 0.150447800000 1.000000000000 H2 H 0.523215030000 0.542080600000 0.097050250000 1.000000000000 H3 H 0.555826740000 1.137807490000 -0.264482810000 1.000000000000 H4 H 0.805005180000 0.878286370000 0.110562070000 1.000000000000 H5 H 0.545696560000 0.717010380000 0.003631350000 1.000000000000 H6 H 0.714987310000 1.396690690000 -0.296462630000 1.000000000000 H7 H 0.986230230000 1.625682830000 -0.216656570000 1.000000000000 H8 H 1.032659610000 1.556354380000 -0.134738380000 1.000000000000 H9 H 0.871403510000 1.573982280000 -0.278953160000 1.000000000000 H10 H 1.004955300000 1.373984910000 -0.041894990000 1.000000000000 H11 H 0.521473150000 0.945654070000 -0.170592570000 1.000000000000 H12 H 0.905950700000 1.131497490000 0.031439180000 1.000000000000 H13 H 0.645849870000 0.963756030000 -0.073123590000 1.000000000000 #END data_mol4_opt_4-QR-4-2928-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4881 _cell_length_b 3.9903 _cell_length_c 21.0145 _cell_angle_alpha 90.0 _cell_angle_beta 149.3443 _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 0.811884480000 0.004124790000 0.837300550000 1.000000000000 C2 C 0.726250190000 -0.127308680000 0.726745380000 1.000000000000 C3 C -0.257181160000 -0.028912280000 0.007092380000 1.000000000000 C4 C 0.733481670000 0.164362210000 0.832677500000 1.000000000000 C5 C 0.564322930000 -0.095133370000 0.614323530000 1.000000000000 C6 C -0.321818800000 0.133232960000 0.014959160000 1.000000000000 C7 C -0.188628390000 0.526458090000 0.254898710000 1.000000000000 C8 C 0.072908310000 0.600807870000 0.480249300000 1.000000000000 C9 C -0.287158790000 0.417544880000 0.141533150000 1.000000000000 C10 C 0.232693390000 0.564078290000 0.589162700000 1.000000000000 C11 C -0.091228710000 -0.073046720000 0.118204860000 1.000000000000 C12 C 0.478603990000 0.363166440000 0.706932940000 1.000000000000 C13 C 0.312038190000 0.105144010000 0.490772610000 1.000000000000 C14 C -0.020827830000 0.475566800000 0.365098050000 1.000000000000 C15 C -0.222636250000 0.248748300000 0.131466270000 1.000000000000 C16 C 0.564917670000 0.202225220000 0.717185450000 1.000000000000 C17 C 0.478159810000 0.070165560000 0.605506940000 1.000000000000 C18 C 0.313748450000 0.397398130000 0.593033910000 1.000000000000 C19 C 0.224556400000 0.265896480000 0.479385570000 1.000000000000 C20 C 0.050894690000 0.308541640000 0.361486760000 1.000000000000 C21 C -0.054733980000 0.192495650000 0.239911430000 1.000000000000 N1 N 0.004825070000 0.031167890000 0.228413260000 1.000000000000 H1 H 0.940119250000 -0.023673150000 0.925549830000 1.000000000000 H2 H 0.790371300000 -0.253453940000 0.732204760000 1.000000000000 H3 H -0.329967860000 -0.120458890000 -0.080853170000 1.000000000000 H4 H 0.798553940000 0.264787470000 0.916912670000 1.000000000000 H5 H 0.498666680000 -0.195025220000 0.529820030000 1.000000000000 H6 H -0.449064470000 0.175263490000 -0.067447610000 1.000000000000 H7 H -0.236221780000 0.655977820000 0.263964720000 1.000000000000 H8 H 0.011649460000 0.726852090000 0.477504880000 1.000000000000 H9 H -0.414629940000 0.457296360000 0.058163250000 1.000000000000 H10 H 0.302487040000 0.659909890000 0.675696250000 1.000000000000 H11 H -0.035147190000 -0.200051000000 0.116121440000 1.000000000000 H12 H 0.541518560000 0.464908850000 0.790177990000 1.000000000000 H13 H 0.249347540000 0.004256260000 0.408070660000 1.000000000000 #END data_mol4_opt_61-QR-61-172-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.041 _cell_length_b 22.2786 _cell_length_c 31.8602 _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 0.952795450000 0.891820370000 0.676070490000 1.000000000000 C2 C 1.057744030000 0.883540900000 0.633860370000 1.000000000000 C3 C 2.112521240000 1.129818320000 0.487933890000 1.000000000000 C4 C 1.021065560000 0.944193690000 0.696790180000 1.000000000000 C5 C 1.228397110000 0.927859000000 0.613432950000 1.000000000000 C6 C 2.162477160000 1.180239960000 0.511885240000 1.000000000000 C7 C 1.973036070000 1.235304840000 0.618632150000 1.000000000000 C8 C 1.684171760000 1.190891470000 0.678461580000 1.000000000000 C9 C 2.091423080000 1.234370240000 0.578738210000 1.000000000000 C10 C 1.517039130000 1.145906280000 0.697447220000 1.000000000000 C11 C 1.939389450000 1.081852320000 0.506407260000 1.000000000000 C12 C 1.274483990000 1.045735130000 0.696062930000 1.000000000000 C13 C 1.479615920000 1.028935980000 0.613341650000 1.000000000000 C14 C 1.798580990000 1.185469900000 0.635988100000 1.000000000000 C15 C 2.041804670000 1.182663560000 0.553428410000 1.000000000000 C16 C 1.198196240000 0.991282360000 0.676462750000 1.000000000000 C17 C 1.304540610000 0.983097540000 0.633911640000 1.000000000000 C18 C 1.447956130000 1.091199490000 0.675596600000 1.000000000000 C19 C 1.557624470000 1.083508270000 0.632636770000 1.000000000000 C20 C 1.740168280000 1.132695590000 0.612400280000 1.000000000000 C21 C 1.867736600000 1.131668160000 0.569672470000 1.000000000000 N1 N 1.823250930000 1.082571180000 0.545024730000 1.000000000000 H1 H 0.817837340000 0.856238970000 0.691763790000 1.000000000000 H2 H 1.001448270000 0.841749590000 0.617948740000 1.000000000000 H3 H 2.202033260000 1.126522630000 0.455970150000 1.000000000000 H4 H 0.941171190000 0.950625200000 0.728995520000 1.000000000000 H5 H 1.308882090000 0.921672440000 0.581239730000 1.000000000000 H6 H 2.294490670000 1.218749990000 0.499442010000 1.000000000000 H7 H 2.009351820000 1.274463400000 0.638329000000 1.000000000000 H8 H 1.735983290000 1.232349100000 0.695051020000 1.000000000000 H9 H 2.223920940000 1.272441390000 0.565772340000 1.000000000000 H10 H 1.431831690000 1.150436630000 0.729581910000 1.000000000000 H11 H 1.894607390000 1.041048110000 0.488533070000 1.000000000000 H12 H 1.196268760000 1.053071730000 0.728261680000 1.000000000000 H13 H 1.557310170000 1.021778430000 0.581391400000 1.000000000000 #END data_mol4_opt_14-QR-14-5405-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.2553 _cell_length_b 14.3834 _cell_length_c 14.6103 _cell_angle_alpha 90.0 _cell_angle_beta 71.2778 _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 0.305194580000 0.906308100000 0.583387600000 1.000000000000 C2 C 0.233167550000 0.839488930000 0.658111770000 1.000000000000 C3 C -0.701855870000 0.477563740000 0.723078620000 1.000000000000 C4 C 0.219839390000 0.916560670000 0.512953850000 1.000000000000 C5 C 0.077563260000 0.784588000000 0.660504510000 1.000000000000 C6 C -0.775567430000 0.495120790000 0.649214210000 1.000000000000 C7 C -0.679429590000 0.650371310000 0.437478890000 1.000000000000 C8 C -0.437112570000 0.771512140000 0.370905440000 1.000000000000 C9 C -0.764540920000 0.583466640000 0.503024160000 1.000000000000 C10 C -0.282932090000 0.824084510000 0.371222410000 1.000000000000 C11 C -0.541363650000 0.530702700000 0.726331350000 1.000000000000 C12 C -0.035526450000 0.868083980000 0.443259440000 1.000000000000 C13 C -0.175172960000 0.737179130000 0.589990560000 1.000000000000 C14 C -0.516722760000 0.702514110000 0.443863850000 1.000000000000 C15 C -0.690646300000 0.564365130000 0.580069440000 1.000000000000 C16 C 0.057523680000 0.860558210000 0.513259340000 1.000000000000 C17 C -0.015476200000 0.793086420000 0.588455860000 1.000000000000 C18 C -0.194092300000 0.812618160000 0.444932180000 1.000000000000 C19 C -0.269147450000 0.744006890000 0.520340630000 1.000000000000 C20 C -0.436466210000 0.687055450000 0.518971250000 1.000000000000 C21 C -0.527485560000 0.615197990000 0.589086290000 1.000000000000 N1 N -0.458603710000 0.595827220000 0.663148070000 1.000000000000 H1 H 0.428566170000 0.949214370000 0.582627650000 1.000000000000 H2 H 0.302644620000 0.832341670000 0.713295590000 1.000000000000 H3 H -0.763601190000 0.424900100000 0.777252410000 1.000000000000 H4 H 0.274499310000 0.967515350000 0.455874200000 1.000000000000 H5 H 0.022319490000 0.733534400000 0.717390820000 1.000000000000 H6 H -0.899164750000 0.456428420000 0.642687950000 1.000000000000 H7 H -0.734202420000 0.665644300000 0.378227560000 1.000000000000 H8 H -0.504407790000 0.780366990000 0.315053130000 1.000000000000 H9 H -0.888187970000 0.544099100000 0.497655770000 1.000000000000 H10 H -0.223746210000 0.876013570000 0.315687690000 1.000000000000 H11 H -0.478386810000 0.518987820000 0.783626530000 1.000000000000 H12 H 0.016807350000 0.918753640000 0.385631280000 1.000000000000 H13 H -0.227427720000 0.686899470000 0.647116070000 1.000000000000 #END data_mol4_opt_15-QR-15-9658-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.9376 _cell_length_b 5.782 _cell_length_c 25.3349 _cell_angle_alpha 90.0 _cell_angle_beta 94.728 _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 0.371850240000 0.981085130000 0.863411430000 1.000000000000 C2 C 0.410971290000 0.781009530000 0.854791160000 1.000000000000 C3 C 0.473045240000 0.188707420000 0.561765870000 1.000000000000 C4 C 0.339504880000 1.096395810000 0.821532800000 1.000000000000 C5 C 0.416763460000 0.701296680000 0.804491220000 1.000000000000 C6 C 0.437804240000 0.317639820000 0.523328880000 1.000000000000 C7 C 0.328234950000 0.833951420000 0.513257770000 1.000000000000 C8 C 0.287920910000 1.097489470000 0.579140790000 1.000000000000 C9 C 0.363664470000 0.647719910000 0.498362330000 1.000000000000 C10 C 0.283708260000 1.170411810000 0.629441000000 1.000000000000 C11 C 0.470070510000 0.258155590000 0.614721280000 1.000000000000 C12 C 0.312435130000 1.128835240000 0.724371460000 1.000000000000 C13 C 0.389396120000 0.736712110000 0.707953780000 1.000000000000 C14 C 0.326742970000 0.897516830000 0.567560530000 1.000000000000 C15 C 0.400361310000 0.511884060000 0.537535860000 1.000000000000 C16 C 0.344441160000 1.018111470000 0.768635240000 1.000000000000 C17 C 0.383857330000 0.816506470000 0.759779220000 1.000000000000 C18 C 0.317927790000 1.049318370000 0.672973460000 1.000000000000 C19 C 0.357704830000 0.846157970000 0.663414500000 1.000000000000 C20 C 0.362065650000 0.769138110000 0.608510540000 1.000000000000 C21 C 0.400149830000 0.569837390000 0.592514330000 1.000000000000 N1 N 0.435656770000 0.438144660000 0.629405000000 1.000000000000 H1 H 0.367809910000 1.041771000000 0.903522590000 1.000000000000 H2 H 0.436242750000 0.691906430000 0.888449260000 1.000000000000 H3 H 0.502276820000 0.038790560000 0.552183360000 1.000000000000 H4 H 0.309608900000 1.249068160000 0.828009120000 1.000000000000 H5 H 0.446585210000 0.548771450000 0.797784280000 1.000000000000 H6 H 0.438124010000 0.273060130000 0.481738800000 1.000000000000 H7 H 0.300030110000 0.939357360000 0.483772700000 1.000000000000 H8 H 0.261891880000 1.189308540000 0.546199690000 1.000000000000 H9 H 0.364563090000 0.600547660000 0.456985060000 1.000000000000 H10 H 0.254264900000 1.321917840000 0.637769900000 1.000000000000 H11 H 0.497292190000 0.160888440000 0.646406820000 1.000000000000 H12 H 0.282207420000 1.281679140000 0.730028740000 1.000000000000 H13 H 0.419322760000 0.585046530000 0.702241230000 1.000000000000 #END data_mol4_opt_19-QR-19-3745-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.4211 _cell_length_b 16.1729 _cell_length_c 4.5558 _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 0.691717520000 0.867693560000 0.286908070000 1.000000000000 C2 C 0.683013130000 0.944327910000 0.435410950000 1.000000000000 C3 C 0.369587310000 1.062219570000 1.621507160000 1.000000000000 C4 C 0.646156680000 0.804315360000 0.330655510000 1.000000000000 C5 C 0.628951750000 0.955644000000 0.623992670000 1.000000000000 C6 C 0.327269380000 0.994523210000 1.644287060000 1.000000000000 C7 C 0.313876070000 0.782902580000 1.343626760000 1.000000000000 C8 C 0.384113790000 0.704259710000 0.996798120000 1.000000000000 C9 C 0.298590790000 0.851564450000 1.502449780000 1.000000000000 C10 C 0.438295090000 0.695727000000 0.813131690000 1.000000000000 C11 C 0.426631120000 1.056158630000 1.432574920000 1.000000000000 C12 C 0.541101710000 0.751436050000 0.578277790000 1.000000000000 C13 C 0.524655460000 0.901887170000 0.868685720000 1.000000000000 C14 C 0.372391020000 0.779750590000 1.154633030000 1.000000000000 C15 C 0.341667270000 0.922292950000 1.481543590000 1.000000000000 C16 C 0.589275920000 0.813987150000 0.525445270000 1.000000000000 C17 C 0.580338040000 0.891147960000 0.675665720000 1.000000000000 C18 C 0.485838750000 0.762213580000 0.769662030000 1.000000000000 C19 C 0.476245430000 0.839771470000 0.923473500000 1.000000000000 C20 C 0.417248220000 0.848147430000 1.123383510000 1.000000000000 C21 C 0.400924070000 0.921663920000 1.294150860000 1.000000000000 N1 N 0.441593730000 0.989840320000 1.277449390000 1.000000000000 H1 H 0.734831390000 0.859820370000 0.138282850000 1.000000000000 H2 H 0.719623060000 0.993835740000 0.398045810000 1.000000000000 H3 H 0.359990540000 1.118547920000 1.743453810000 1.000000000000 H4 H 0.652677400000 0.745788730000 0.217536680000 1.000000000000 H5 H 0.622183740000 1.014018450000 0.737671280000 1.000000000000 H6 H 0.282449530000 0.995298050000 1.786537320000 1.000000000000 H7 H 0.281476870000 0.728419250000 1.357617490000 1.000000000000 H8 H 0.348086500000 0.653842440000 1.029227780000 1.000000000000 H9 H 0.254010590000 0.853466710000 1.645743040000 1.000000000000 H10 H 0.446729140000 0.638370670000 0.695002800000 1.000000000000 H11 H 0.461496750000 1.108355570000 1.408230590000 1.000000000000 H12 H 0.546672380000 0.692463790000 0.466863470000 1.000000000000 H13 H 0.518996300000 0.960348750000 0.979344170000 1.000000000000 #END data_mol4_opt_19-QR-19-3697-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.9024 _cell_length_b 12.6565 _cell_length_c 4.1757 _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 0.667166440000 0.201287830000 0.747288270000 1.000000000000 C2 C 0.701838790000 0.142382200000 0.932248970000 1.000000000000 C3 C 0.690410710000 -0.505811590000 1.310031490000 1.000000000000 C4 C 0.626953870000 0.152459670000 0.611593960000 1.000000000000 C5 C 0.695420350000 0.036098560000 0.976819790000 1.000000000000 C6 C 0.648528860000 -0.545160910000 1.164880230000 1.000000000000 C7 C 0.543887880000 -0.449304110000 0.670551340000 1.000000000000 C8 C 0.521640960000 -0.275266320000 0.461099330000 1.000000000000 C9 C 0.573489310000 -0.516507390000 0.837702170000 1.000000000000 C10 C 0.529487020000 -0.170561900000 0.422674810000 1.000000000000 C11 C 0.700051740000 -0.397159470000 1.276606840000 1.000000000000 C12 C 0.578698660000 -0.012084490000 0.520577950000 1.000000000000 C13 C 0.646981390000 -0.126785920000 0.883063630000 1.000000000000 C14 C 0.555238110000 -0.339554200000 0.643563070000 1.000000000000 C15 C 0.616942010000 -0.477307180000 0.990058720000 1.000000000000 C16 C 0.619126280000 0.041908340000 0.653226140000 1.000000000000 C17 C 0.654010930000 -0.017763910000 0.839443250000 1.000000000000 C18 C 0.571749010000 -0.120250360000 0.564329310000 1.000000000000 C19 C 0.606752500000 -0.181601220000 0.751277550000 1.000000000000 C20 C 0.597882980000 -0.295474470000 0.790291820000 1.000000000000 C21 C 0.629655270000 -0.367583860000 0.968842770000 1.000000000000 N1 N 0.671415260000 -0.331582080000 1.115618640000 1.000000000000 H1 H 0.672830610000 0.285419300000 0.714502910000 1.000000000000 H2 H 0.733476210000 0.182402450000 1.037898830000 1.000000000000 H3 H 0.715415080000 -0.555760720000 1.445743960000 1.000000000000 H4 H 0.600437780000 0.197240980000 0.470429250000 1.000000000000 H5 H 0.721811300000 -0.009060250000 1.117694530000 1.000000000000 H6 H 0.639059000000 -0.628330080000 1.181618670000 1.000000000000 H7 H 0.510616030000 -0.478150850000 0.552760660000 1.000000000000 H8 H 0.489562110000 -0.313246770000 0.353889750000 1.000000000000 H9 H 0.564611500000 -0.599868570000 0.857032180000 1.000000000000 H10 H 0.503881500000 -0.122672970000 0.284055140000 1.000000000000 H11 H 0.732856470000 -0.362761170000 1.387658700000 1.000000000000 H12 H 0.551714130000 0.031351160000 0.378947390000 1.000000000000 H13 H 0.673684260000 -0.170037230000 1.023618740000 1.000000000000 #END data_mol4_opt_19-QR-19-6315-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.1759 _cell_length_b 16.1655 _cell_length_c 4.6228 _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 0.309450850000 0.630859400000 0.215451930000 1.000000000000 C2 C 0.317245040000 0.554411480000 0.066703860000 1.000000000000 C3 C 0.630199080000 0.435624870000 -1.121787220000 1.000000000000 C4 C 0.355557690000 0.694141050000 0.169495080000 1.000000000000 C5 C 0.370972990000 0.543174940000 -0.124283380000 1.000000000000 C6 C 0.672336180000 0.503777000000 -1.151022900000 1.000000000000 C7 C 0.686331770000 0.716189350000 -0.861207340000 1.000000000000 C8 C 0.617088300000 0.794703140000 -0.512325470000 1.000000000000 C9 C 0.701202830000 0.647393790000 -1.018197910000 1.000000000000 C10 C 0.563390290000 0.803032600000 -0.325234810000 1.000000000000 C11 C 0.573594830000 0.441504310000 -0.929443380000 1.000000000000 C12 C 0.460698800000 0.747089510000 -0.083628790000 1.000000000000 C13 C 0.475540250000 0.596874830000 -0.373489740000 1.000000000000 C14 C 0.628226670000 0.719166530000 -0.668741300000 1.000000000000 C15 C 0.658170590000 0.576290950000 -0.991378440000 1.000000000000 C16 C 0.412093400000 0.684561990000 -0.027940100000 1.000000000000 C17 C 0.420144220000 0.607567500000 -0.178248200000 1.000000000000 C18 C 0.515601470000 0.736411920000 -0.277632030000 1.000000000000 C19 C 0.524481110000 0.658892510000 -0.430556660000 1.000000000000 C20 C 0.583237640000 0.650538410000 -0.632667520000 1.000000000000 C21 C 0.599289370000 0.576756150000 -0.800520770000 1.000000000000 N1 N 0.558812150000 0.508109990000 -0.777306930000 1.000000000000 H1 H 0.266579670000 0.638679050000 0.365941970000 1.000000000000 H2 H 0.280218380000 0.504973820000 0.105873660000 1.000000000000 H3 H 0.639657850000 0.379047160000 -1.241038090000 1.000000000000 H4 H 0.349710230000 0.752540790000 0.282676430000 1.000000000000 H5 H 0.377072440000 0.484924480000 -0.238014310000 1.000000000000 H6 H 0.716876680000 0.503120920000 -1.295848030000 1.000000000000 H7 H 0.718772450000 0.770908200000 -0.879314340000 1.000000000000 H8 H 0.653210120000 0.845287690000 -0.548396780000 1.000000000000 H9 H 0.745495590000 0.645609860000 -1.164031370000 1.000000000000 H10 H 0.555458620000 0.860381010000 -0.207870980000 1.000000000000 H11 H 0.538934070000 0.388912840000 -0.899703890000 1.000000000000 H12 H 0.455683490000 0.806020430000 0.027140740000 1.000000000000 H13 H 0.480603380000 0.538486610000 -0.483765000000 1.000000000000 #END data_mol4_opt_4-QR-4-1606-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.5021 _cell_length_b 4.1783 _cell_length_c 21.7628 _cell_angle_alpha 90.0 _cell_angle_beta 22.022100000000002 _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 0.659244760000 0.079623720000 0.801055510000 1.000000000000 C2 C 0.485133300000 0.047070160000 0.931937390000 1.000000000000 C3 C 0.160057750000 -0.948061220000 0.902995460000 1.000000000000 C4 C 0.793588570000 -0.057795640000 0.651993270000 1.000000000000 C5 C 0.449761660000 -0.122168930000 0.910437820000 1.000000000000 C6 C 0.305596880000 -1.071148890000 0.747993770000 1.000000000000 C7 C 0.781518800000 -1.089069470000 0.356059890000 1.000000000000 C8 C 0.971607760000 -0.863806330000 0.269021170000 1.000000000000 C9 C 0.623670290000 -1.143697910000 0.467912490000 1.000000000000 C10 C 1.000532960000 -0.695292650000 0.295771270000 1.000000000000 C11 C 0.183971910000 -0.770673750000 0.936375460000 1.000000000000 C12 C 0.893534630000 -0.380749120000 0.475659900000 1.000000000000 C13 C 0.551630010000 -0.443551530000 0.733266830000 1.000000000000 C14 C 0.799155860000 -0.907295000000 0.395799950000 1.000000000000 C15 C 0.471561120000 -1.017940900000 0.628853720000 1.000000000000 C16 C 0.761424550000 -0.235603780000 0.625342520000 1.000000000000 C17 C 0.586051600000 -0.269071550000 0.757015630000 1.000000000000 C18 C 0.859187240000 -0.553551970000 0.452238600000 1.000000000000 C19 C 0.682598910000 -0.589987340000 0.584276500000 1.000000000000 C20 C 0.652855640000 -0.774782740000 0.553747350000 1.000000000000 C21 C 0.483663480000 -0.833993280000 0.673691050000 1.000000000000 N1 N 0.336715910000 -0.716191050000 0.828300220000 1.000000000000 H1 H 0.684872910000 0.214559890000 0.820260090000 1.000000000000 H2 H 0.380370880000 0.157564000000 1.049171590000 1.000000000000 H3 H 0.030888820000 -0.984656540000 0.997200630000 1.000000000000 H4 H 0.926560400000 -0.033223120000 0.551920050000 1.000000000000 H5 H 0.317082820000 -0.147520440000 1.010049870000 1.000000000000 H6 H 0.295760710000 -1.210342460000 0.714624530000 1.000000000000 H7 H 0.898753320000 -1.183862730000 0.232754020000 1.000000000000 H8 H 1.078898100000 -0.970755160000 0.150309980000 1.000000000000 H9 H 0.611335580000 -1.282244230000 0.436756630000 1.000000000000 H10 H 1.131404470000 -0.664022670000 0.199134780000 1.000000000000 H11 H 0.072100430000 -0.669082700000 1.057669120000 1.000000000000 H12 H 1.027469060000 -0.358511170000 0.373946470000 1.000000000000 H13 H 0.418880580000 -0.465799350000 0.833954130000 1.000000000000 #END data_mol4_opt_14-QR-14-2620-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.2224 _cell_length_b 3.8936 _cell_length_c 35.6188 _cell_angle_alpha 90.0 _cell_angle_beta 140.7707 _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 0.487267890000 0.982058250000 0.671450210000 1.000000000000 C2 C 0.560119590000 0.865458190000 0.665666600000 1.000000000000 C3 C 0.259413610000 -0.063693740000 0.366528740000 1.000000000000 C4 C 0.354600920000 0.945809950000 0.625466000000 1.000000000000 C5 C 0.498433880000 0.715537920000 0.614023640000 1.000000000000 C6 C 0.126777350000 -0.088229130000 0.324094280000 1.000000000000 C7 C -0.124973490000 0.135646590000 0.305335560000 1.000000000000 C8 C -0.115506250000 0.409065870000 0.370392370000 1.000000000000 C9 C -0.070171750000 0.013321250000 0.292635850000 1.000000000000 C10 C -0.050658180000 0.556256570000 0.422112710000 1.000000000000 C11 C 0.330937930000 0.087580550000 0.421106570000 1.000000000000 C12 C 0.151938990000 0.746730900000 0.522667090000 1.000000000000 C13 C 0.295764370000 0.519838780000 0.511799760000 1.000000000000 C14 C -0.048209990000 0.287020370000 0.361428990000 1.000000000000 C15 C 0.066908430000 0.035780300000 0.335979280000 1.000000000000 C16 C 0.287234650000 0.790788010000 0.571068630000 1.000000000000 C17 C 0.360334820000 0.673017940000 0.565056230000 1.000000000000 C18 C 0.088020890000 0.594390630000 0.469870350000 1.000000000000 C19 C 0.160578950000 0.474888670000 0.463109070000 1.000000000000 C20 C 0.088829410000 0.316366370000 0.406559970000 1.000000000000 C21 C 0.147485730000 0.185882840000 0.392877980000 1.000000000000 N1 N 0.278380090000 0.205733060000 0.433725480000 1.000000000000 H1 H 0.537740720000 1.100173850000 0.712681660000 1.000000000000 H2 H 0.665149850000 0.896351920000 0.702564500000 1.000000000000 H3 H 0.308324500000 -0.156216380000 0.358803210000 1.000000000000 H4 H 0.298798580000 1.034491430000 0.629776450000 1.000000000000 H5 H 0.553726610000 0.626431490000 0.609467230000 1.000000000000 H6 H 0.066158620000 -0.202112880000 0.281062200000 1.000000000000 H7 H -0.229526330000 0.120479350000 0.272648270000 1.000000000000 H8 H -0.220591280000 0.380006120000 0.334268570000 1.000000000000 H9 H -0.129215760000 -0.101344470000 0.249869690000 1.000000000000 H10 H -0.102464490000 0.647931200000 0.428424170000 1.000000000000 H11 H 0.436250700000 0.112250880000 0.455936280000 1.000000000000 H12 H 0.094393610000 0.833305050000 0.526135270000 1.000000000000 H13 H 0.352644140000 0.433569200000 0.508262820000 1.000000000000 #END data_mol4_opt_33-QR-33-2533-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.4516 _cell_length_b 4.7866 _cell_length_c 15.326 _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 0.115292520000 0.228301380000 0.228590470000 1.000000000000 C2 C 0.092787910000 0.159730220000 0.142941860000 1.000000000000 C3 C -0.210429700000 -1.004681560000 0.011878730000 1.000000000000 C4 C 0.087087370000 0.098572520000 0.299669780000 1.000000000000 C5 C 0.042624470000 -0.036887140000 0.130538260000 1.000000000000 C6 C -0.234040790000 -1.121315870000 0.088035120000 1.000000000000 C7 C -0.203133520000 -1.065337790000 0.325312800000 1.000000000000 C8 C -0.125437370000 -0.778445990000 0.412980460000 1.000000000000 C9 C -0.230422410000 -1.152959680000 0.248465330000 1.000000000000 C10 C -0.075907330000 -0.582664260000 0.422210630000 1.000000000000 C11 C -0.158806410000 -0.800020830000 0.018340660000 1.000000000000 C12 C 0.004183840000 -0.246640390000 0.359322860000 1.000000000000 C13 C -0.039629050000 -0.378878140000 0.191111540000 1.000000000000 C14 C -0.150763360000 -0.856915140000 0.328515940000 1.000000000000 C15 C -0.206605530000 -1.035206870000 0.168950080000 1.000000000000 C16 C 0.034760970000 -0.107208670000 0.289124400000 1.000000000000 C17 C 0.011913950000 -0.176845770000 0.202878130000 1.000000000000 C18 C -0.046910250000 -0.447255900000 0.347536540000 1.000000000000 C19 C -0.070617630000 -0.519291590000 0.260788970000 1.000000000000 C20 C -0.124681770000 -0.731850980000 0.251669680000 1.000000000000 C21 C -0.154054370000 -0.825412790000 0.169331480000 1.000000000000 N1 N -0.132024870000 -0.714825070000 0.092638140000 1.000000000000 H1 H 0.155086980000 0.384529040000 0.237198300000 1.000000000000 H2 H 0.115719070000 0.264676270000 0.087411630000 1.000000000000 H3 H -0.230418500000 -1.066045320000 -0.051242230000 1.000000000000 H4 H 0.104185750000 0.150479160000 0.365088460000 1.000000000000 H5 H 0.025331620000 -0.089590080000 0.065289580000 1.000000000000 H6 H -0.273855540000 -1.280139500000 0.087409520000 1.000000000000 H7 H -0.220866140000 -1.153231160000 0.386536820000 1.000000000000 H8 H -0.147301060000 -0.881094840000 0.469636860000 1.000000000000 H9 H -0.270246270000 -1.311490310000 0.246576680000 1.000000000000 H10 H -0.057152060000 -0.524677550000 0.486367000000 1.000000000000 H11 H -0.138680010000 -0.702151280000 -0.040408750000 1.000000000000 H12 H 0.020658690000 -0.197945990000 0.425284150000 1.000000000000 H13 H -0.056032230000 -0.427662190000 0.125737140000 1.000000000000 #END data_mol4_opt_33-QR-33-270-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.316 _cell_length_b 23.493 _cell_length_c 8.1354 _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 0.352597900000 0.031294340000 0.772884730000 1.000000000000 C2 C 0.313912130000 0.070016380000 0.902667120000 1.000000000000 C3 C 0.332408910000 0.425230910000 0.843854180000 1.000000000000 C4 C 0.399163530000 0.051025990000 0.620227460000 1.000000000000 C5 C 0.322757790000 0.127510860000 0.876489920000 1.000000000000 C6 C 0.382215010000 0.439585700000 0.686515690000 1.000000000000 C7 C 0.503453730000 0.368268080000 0.296572530000 1.000000000000 C8 C 0.526637200000 0.268279610000 0.216115450000 1.000000000000 C9 C 0.469866210000 0.410575880000 0.406276120000 1.000000000000 C10 C 0.515847710000 0.211877440000 0.247319650000 1.000000000000 C11 C 0.319565120000 0.366977490000 0.881953690000 1.000000000000 C12 C 0.456777750000 0.133187790000 0.435300940000 1.000000000000 C13 C 0.380236360000 0.208690620000 0.690585250000 1.000000000000 C14 C 0.488649040000 0.309715840000 0.341146880000 1.000000000000 C15 C 0.418466960000 0.396605420000 0.569732640000 1.000000000000 C16 C 0.409714240000 0.110626420000 0.588689630000 1.000000000000 C17 C 0.370741240000 0.149803720000 0.719204240000 1.000000000000 C18 C 0.466309400000 0.191631120000 0.407136450000 1.000000000000 C19 C 0.426887900000 0.231721000000 0.537738080000 1.000000000000 C20 C 0.438492120000 0.292948650000 0.502027940000 1.000000000000 C21 C 0.402123820000 0.338313910000 0.619466010000 1.000000000000 N1 N 0.352461190000 0.325779870000 0.776240310000 1.000000000000 H1 H 0.344949370000 -0.014110260000 0.795826590000 1.000000000000 H2 H 0.277242340000 0.053605940000 1.022789610000 1.000000000000 H3 H 0.303602610000 0.457171600000 0.936315730000 1.000000000000 H4 H 0.428792790000 0.021564590000 0.521009160000 1.000000000000 H5 H 0.293269370000 0.157157370000 0.975221870000 1.000000000000 H6 H 0.394397240000 0.483798330000 0.649431940000 1.000000000000 H7 H 0.542663770000 0.378306820000 0.171307650000 1.000000000000 H8 H 0.564406610000 0.283550220000 0.094978000000 1.000000000000 H9 H 0.481368830000 0.454999900000 0.371416260000 1.000000000000 H10 H 0.544701880000 0.180896530000 0.151897040000 1.000000000000 H11 H 0.280413790000 0.353750820000 1.005170990000 1.000000000000 H12 H 0.487183570000 0.104408030000 0.334508700000 1.000000000000 H13 H 0.350235290000 0.237327090000 0.790402410000 1.000000000000 #END data_mol4_opt_29-QR-29-739-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.2571 _cell_length_b 4.0287 _cell_length_c 12.5496 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.377453750000 0.872267150000 0.647786130000 1.000000000000 C2 C 0.337187090000 1.053033790000 0.612382080000 1.000000000000 C3 C 0.280591120000 1.646303150000 -0.013103690000 1.000000000000 C4 C 0.411869670000 0.779051450000 0.577117470000 1.000000000000 C5 C 0.332352410000 1.136007870000 0.507164670000 1.000000000000 C6 C 0.317588750000 1.541796040000 -0.075577140000 1.000000000000 C7 C 0.430402830000 1.086644510000 -0.046513760000 1.000000000000 C8 C 0.470514430000 0.836159740000 0.106180720000 1.000000000000 C9 C 0.394280860000 1.255592430000 -0.092955230000 1.000000000000 C10 C 0.473792190000 0.758865400000 0.210711870000 1.000000000000 C11 C 0.282516270000 1.571548080000 0.096273540000 1.000000000000 C12 C 0.442050870000 0.773042420000 0.391284310000 1.000000000000 C13 C 0.362899970000 1.126827210000 0.322770590000 1.000000000000 C14 C 0.430762480000 1.016834470000 0.064935200000 1.000000000000 C15 C 0.355716060000 1.366318630000 -0.029662020000 1.000000000000 C16 C 0.407971590000 0.861398720000 0.466989030000 1.000000000000 C17 C 0.367417820000 1.043522730000 0.430975140000 1.000000000000 C18 C 0.437539170000 0.856158890000 0.283958920000 1.000000000000 C19 C 0.396704770000 1.039451740000 0.246379780000 1.000000000000 C20 C 0.393489380000 1.120930170000 0.132439410000 1.000000000000 C21 C 0.354732240000 1.301382050000 0.082580020000 1.000000000000 N1 N 0.317504980000 1.408666960000 0.141783070000 1.000000000000 H1 H 0.380706410000 0.808695090000 0.731425250000 1.000000000000 H2 H 0.310278860000 1.124747520000 0.669510150000 1.000000000000 H3 H 0.250806010000 1.781322570000 -0.045865840000 1.000000000000 H4 H 0.442634570000 0.641182690000 0.603942230000 1.000000000000 H5 H 0.301671210000 1.273790790000 0.479904100000 1.000000000000 H6 H 0.318171180000 1.591562190000 -0.160557270000 1.000000000000 H7 H 0.460059300000 1.000346470000 -0.093876230000 1.000000000000 H8 H 0.498047840000 0.762566510000 0.050799440000 1.000000000000 H9 H 0.394261330000 1.307616730000 -0.177764460000 1.000000000000 H10 H 0.503976520000 0.621957180000 0.241078640000 1.000000000000 H11 H 0.253915520000 1.649610290000 0.148609600000 1.000000000000 H12 H 0.473127130000 0.635466670000 0.416568330000 1.000000000000 H13 H 0.332116830000 1.263461660000 0.297502670000 1.000000000000 #END data_mol4_opt_14-QR-14-7188-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.0287 _cell_length_b 10.7582 _cell_length_c 12.6973 _cell_angle_alpha 90.0 _cell_angle_beta 140.7273 _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 0.026206510000 0.229870150000 0.848053910000 1.000000000000 C2 C -0.026425200000 0.143098300000 0.865123190000 1.000000000000 C3 C -0.746408740000 0.160916040000 0.361866700000 1.000000000000 C4 C -0.041997720000 0.328625930000 0.741669050000 1.000000000000 C5 C -0.145977050000 0.157279110000 0.775328810000 1.000000000000 C6 C -0.804462590000 0.263979130000 0.261133390000 1.000000000000 C7 C -0.735358760000 0.524592260000 0.152564160000 1.000000000000 C8 C -0.551208940000 0.582461090000 0.242671470000 1.000000000000 C9 C -0.799109480000 0.450226790000 0.153782640000 1.000000000000 C10 C -0.432956600000 0.564715770000 0.333434980000 1.000000000000 C11 C -0.623151470000 0.138791750000 0.458738710000 1.000000000000 C12 C -0.240697550000 0.445434840000 0.535905700000 1.000000000000 C13 C -0.342973910000 0.274564500000 0.570130480000 1.000000000000 C14 C -0.610280300000 0.498254790000 0.253239790000 1.000000000000 C15 C -0.740622010000 0.343276030000 0.257359510000 1.000000000000 C16 C -0.166753250000 0.346226930000 0.646295360000 1.000000000000 C17 C -0.220166030000 0.258916310000 0.663109560000 1.000000000000 C18 C -0.362505070000 0.460901200000 0.443847590000 1.000000000000 C19 C -0.417793270000 0.373264200000 0.459271070000 1.000000000000 C20 C -0.546620850000 0.393388120000 0.359426760000 1.000000000000 C21 C -0.615084050000 0.313564390000 0.360414660000 1.000000000000 N1 N -0.560775500000 0.210748500000 0.458413950000 1.000000000000 H1 H 0.121052420000 0.217200930000 0.920172860000 1.000000000000 H2 H 0.029002880000 0.065427310000 0.949996450000 1.000000000000 H3 H -0.792802840000 0.098203670000 0.367578790000 1.000000000000 H4 H -0.002034280000 0.394982090000 0.728459810000 1.000000000000 H5 H -0.186403000000 0.091226540000 0.788032510000 1.000000000000 H6 H -0.899562760000 0.286087480000 0.183293360000 1.000000000000 H7 H -0.778878320000 0.606501530000 0.073981700000 1.000000000000 H8 H -0.604421810000 0.661267260000 0.159197900000 1.000000000000 H9 H -0.894211870000 0.470866410000 0.076827970000 1.000000000000 H10 H -0.389179920000 0.628872670000 0.324441400000 1.000000000000 H11 H -0.573750170000 0.058121760000 0.540190790000 1.000000000000 H12 H -0.202342300000 0.512932410000 0.521119250000 1.000000000000 H13 H -0.381209350000 0.207768430000 0.584652270000 1.000000000000 #END data_mol4_opt_15-QR-15-8218-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.5141 _cell_length_b 4.0242 _cell_length_c 33.4935 _cell_angle_alpha 90.0 _cell_angle_beta 135.8568 _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 0.129384590000 0.582156720000 0.771117120000 1.000000000000 C2 C 0.132678970000 0.501625560000 0.731981320000 1.000000000000 C3 C -0.132868680000 0.991549770000 0.383891130000 1.000000000000 C4 C 0.079076970000 0.755141630000 0.753028180000 1.000000000000 C5 C 0.085567440000 0.596184100000 0.675728000000 1.000000000000 C6 C -0.180872640000 1.160215160000 0.370997650000 1.000000000000 C7 C -0.223712030000 1.450672610000 0.444074370000 1.000000000000 C8 C -0.171800970000 1.408944210000 0.542945040000 1.000000000000 C9 C -0.227515990000 1.395420280000 0.401655100000 1.000000000000 C10 C -0.124178070000 1.311341260000 0.598111720000 1.000000000000 C11 C -0.082304440000 0.884899420000 0.440813600000 1.000000000000 C12 C -0.023359730000 1.034205470000 0.673871010000 1.000000000000 C13 C -0.016314140000 0.875561620000 0.597571190000 1.000000000000 C14 C -0.171397920000 1.337323440000 0.501235140000 1.000000000000 C15 C -0.178386040000 1.220904830000 0.414102490000 1.000000000000 C16 C 0.029183720000 0.857408420000 0.694748540000 1.000000000000 C17 C 0.032343850000 0.776800290000 0.655164120000 1.000000000000 C18 C -0.071633030000 1.131757440000 0.616697970000 1.000000000000 C19 C -0.069007860000 1.052719450000 0.576245200000 1.000000000000 C20 C -0.120999210000 1.161322530000 0.516418120000 1.000000000000 C21 C -0.125035880000 1.102795790000 0.470962120000 1.000000000000 N1 N -0.078448870000 0.936938350000 0.482075630000 1.000000000000 H1 H 0.167123480000 0.505230720000 0.815520700000 1.000000000000 H2 H 0.172896690000 0.364465820000 0.747084410000 1.000000000000 H3 H -0.133336900000 0.941086020000 0.351819470000 1.000000000000 H4 H 0.076446700000 0.816810610000 0.782805010000 1.000000000000 H5 H 0.087952520000 0.535224950000 0.645774100000 1.000000000000 H6 H -0.221181490000 1.249200250000 0.327867010000 1.000000000000 H7 H -0.260851810000 1.583829150000 0.435202130000 1.000000000000 H8 H -0.211622540000 1.544689190000 0.528916770000 1.000000000000 H9 H -0.267444780000 1.482495390000 0.358298600000 1.000000000000 H10 H -0.124911110000 1.366962650000 0.629322650000 1.000000000000 H11 H -0.043274550000 0.750578590000 0.452868230000 1.000000000000 H12 H -0.026910590000 1.097860540000 0.702972580000 1.000000000000 H13 H -0.012916930000 0.812545130000 0.568611270000 1.000000000000 #END data_mol4_opt_4-QR-4-4838-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.5937 _cell_length_b 8.1954 _cell_length_c 4.0158 _cell_angle_alpha 90.0 _cell_angle_beta 102.1774 _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 0.539517950000 0.268855860000 0.841683620000 1.000000000000 C2 C 0.583058800000 0.137461790000 0.857465740000 1.000000000000 C3 C 0.937877580000 0.175382970000 0.338275030000 1.000000000000 C4 C 0.553761970000 0.419630410000 0.731832230000 1.000000000000 C5 C 0.639764750000 0.160183910000 0.762992840000 1.000000000000 C6 C 0.946276080000 0.331144430000 0.229955550000 1.000000000000 C7 C 0.859969590000 0.723362270000 0.111820650000 1.000000000000 C8 C 0.756718850000 0.809220480000 0.207502860000 1.000000000000 C9 C 0.906532100000 0.611732660000 0.113660540000 1.000000000000 C10 C 0.701355940000 0.781428580000 0.303953010000 1.000000000000 C11 C 0.880899020000 0.140836910000 0.440912240000 1.000000000000 C12 C 0.629398890000 0.598906390000 0.516820150000 1.000000000000 C13 C 0.714443200000 0.340486390000 0.549581730000 1.000000000000 C14 C 0.802925680000 0.682390150000 0.218354910000 1.000000000000 C15 C 0.898703340000 0.449862870000 0.224278490000 1.000000000000 C16 C 0.612378100000 0.447565690000 0.631440670000 1.000000000000 C17 C 0.656412870000 0.315415940000 0.647112750000 1.000000000000 C18 C 0.686973960000 0.623551880000 0.419825150000 1.000000000000 C19 C 0.731991950000 0.491258770000 0.435060760000 1.000000000000 C20 C 0.792123510000 0.523249780000 0.330575200000 1.000000000000 C21 C 0.842105180000 0.403741850000 0.333191430000 1.000000000000 N1 N 0.835520450000 0.248435910000 0.438764190000 1.000000000000 H1 H 0.494814820000 0.248653770000 0.917469180000 1.000000000000 H2 H 0.570966080000 0.018871800000 0.945166960000 1.000000000000 H3 H 0.973458950000 0.081509320000 0.345817820000 1.000000000000 H4 H 0.520609290000 0.520073120000 0.719475010000 1.000000000000 H5 H 0.673086800000 0.060214390000 0.774846350000 1.000000000000 H6 H 0.989230550000 0.365491210000 0.147728510000 1.000000000000 H7 H 0.865324900000 0.847448270000 0.028288520000 1.000000000000 H8 H 0.767511250000 0.928893780000 0.119377930000 1.000000000000 H9 H 0.949780650000 0.643854020000 0.032353200000 1.000000000000 H10 H 0.666758000000 0.878185560000 0.295041280000 1.000000000000 H11 H 0.872348400000 0.018968490000 0.528723940000 1.000000000000 H12 H 0.596829690000 0.700878550000 0.502137880000 1.000000000000 H13 H 0.746816710000 0.239493880000 0.563736320000 1.000000000000 #END data_mol4_opt_29-QR-29-2384-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.4385 _cell_length_b 3.9945 _cell_length_c 12.5673 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.123242300000 0.864483090000 0.993604860000 1.000000000000 C2 C 0.163792060000 1.038493720000 0.957185830000 1.000000000000 C3 C 0.218696490000 1.632314750000 0.331536070000 1.000000000000 C4 C 0.088428780000 0.776064740000 0.923854270000 1.000000000000 C5 C 0.168500550000 1.119737420000 0.851900770000 1.000000000000 C6 C 0.181742680000 1.527239630000 0.269677620000 1.000000000000 C7 C 0.069034870000 1.077239310000 0.300802980000 1.000000000000 C8 C 0.028925170000 0.833284510000 0.454366340000 1.000000000000 C9 C 0.105142220000 1.243181280000 0.253657710000 1.000000000000 C10 C 0.025682120000 0.758811240000 0.559009430000 1.000000000000 C11 C 0.216840100000 1.560014060000 0.440975760000 1.000000000000 C12 C 0.057768780000 0.772271920000 0.738838910000 1.000000000000 C13 C 0.137375240000 1.114120760000 0.668412710000 1.000000000000 C14 C 0.068761560000 1.009637910000 0.412272210000 1.000000000000 C15 C 0.143737510000 1.353455130000 0.316246740000 1.000000000000 C16 C 0.092196290000 0.856639430000 0.813675690000 1.000000000000 C17 C 0.133017450000 1.032179010000 0.776653700000 1.000000000000 C18 C 0.062164520000 0.853478850000 0.631442100000 1.000000000000 C19 C 0.103163160000 1.031467340000 0.592932000000 1.000000000000 C20 C 0.106180530000 1.111971280000 0.479006200000 1.000000000000 C21 C 0.144824930000 1.290459060000 0.428470360000 1.000000000000 N1 N 0.181991800000 1.398418610000 0.487065040000 1.000000000000 H1 H 0.120100660000 0.802117730000 1.077277940000 1.000000000000 H2 H 0.191010760000 1.106517700000 1.013597820000 1.000000000000 H3 H 0.248370480000 1.766308140000 0.298278060000 1.000000000000 H4 H 0.057459430000 0.643196790000 0.951444720000 1.000000000000 H5 H 0.199382550000 1.252557720000 0.823878690000 1.000000000000 H6 H 0.181078460000 1.575571960000 0.184711110000 1.000000000000 H7 H 0.039316100000 0.991833200000 0.254014490000 1.000000000000 H8 H 0.001269950000 0.761011760000 0.399561260000 1.000000000000 H9 H 0.105083090000 1.293706210000 0.168848380000 1.000000000000 H10 H -0.004602100000 0.625620870000 0.590048850000 1.000000000000 H11 H 0.245381730000 1.638963620000 0.492859900000 1.000000000000 H12 H 0.026551200000 0.638846540000 0.764842180000 1.000000000000 H13 H 0.168323610000 1.246309200000 0.642411680000 1.000000000000 #END data_mol4_opt_61-QR-61-3694-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.3004 _cell_length_b 23.2617 _cell_length_c 6.9969 _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 0.667625050000 0.017804580000 0.867034990000 1.000000000000 C2 C 0.724149410000 0.062189140000 0.865212400000 1.000000000000 C3 C 0.638686560000 0.415892770000 0.875764890000 1.000000000000 C4 C 0.590553150000 0.031053570000 0.869985860000 1.000000000000 C5 C 0.702161590000 0.118719610000 0.866406460000 1.000000000000 C6 C 0.559998290000 0.423535050000 0.876813650000 1.000000000000 C7 C 0.382366060000 0.335293640000 0.878554900000 1.000000000000 C8 C 0.359594070000 0.231584340000 0.878307400000 1.000000000000 C9 C 0.428714350000 0.382422030000 0.878180100000 1.000000000000 C10 C 0.383888610000 0.176367780000 0.877478500000 1.000000000000 C11 C 0.666610450000 0.359114670000 0.874725910000 1.000000000000 C12 C 0.487712740000 0.105519150000 0.874021320000 1.000000000000 C13 C 0.599055650000 0.192161790000 0.870865050000 1.000000000000 C14 C 0.413471010000 0.278493110000 0.877392010000 1.000000000000 C15 C 0.510271260000 0.375425120000 0.876772480000 1.000000000000 C16 C 0.565624310000 0.089465830000 0.871253880000 1.000000000000 C17 C 0.622437670000 0.134338810000 0.869497070000 1.000000000000 C18 C 0.464601390000 0.162915420000 0.875193470000 1.000000000000 C19 C 0.521359900000 0.208710570000 0.873885440000 1.000000000000 C20 C 0.494175860000 0.268577640000 0.875485510000 1.000000000000 C21 C 0.543828080000 0.319106780000 0.875501070000 1.000000000000 N1 N 0.621954770000 0.313266480000 0.874542130000 1.000000000000 H1 H 0.686084510000 -0.026741720000 0.866027190000 1.000000000000 H2 H 0.784940510000 0.050877460000 0.862893560000 1.000000000000 H3 H 0.678404180000 0.451889650000 0.875842310000 1.000000000000 H4 H 0.547311430000 -0.002736820000 0.871328930000 1.000000000000 H5 H 0.745139050000 0.152674860000 0.865083830000 1.000000000000 H6 H 0.534857280000 0.466278570000 0.877787180000 1.000000000000 H7 H 0.319992900000 0.339987690000 0.879795070000 1.000000000000 H8 H 0.298402020000 0.241703360000 0.879815700000 1.000000000000 H9 H 0.404616330000 0.425472800000 0.879126210000 1.000000000000 H10 H 0.342683430000 0.141213200000 0.878334190000 1.000000000000 H11 H 0.728569190000 0.351140270000 0.873994740000 1.000000000000 H12 H 0.443565160000 0.072342630000 0.875110730000 1.000000000000 H13 H 0.642741580000 0.225152020000 0.869678940000 1.000000000000 #END data_mol4_opt_14-QR-14-4834-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.5351 _cell_length_b 3.7321 _cell_length_c 24.8418 _cell_angle_alpha 90.0 _cell_angle_beta 141.7071 _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 0.732603550000 0.847738120000 0.901562520000 1.000000000000 C2 C 0.651145750000 0.741632440000 0.815232400000 1.000000000000 C3 C 0.572197100000 0.034683720000 0.438386070000 1.000000000000 C4 C 0.808167570000 0.841956650000 0.930203190000 1.000000000000 C5 C 0.647315750000 0.632358250000 0.759711770000 1.000000000000 C6 C 0.652017210000 0.044188670000 0.474456060000 1.000000000000 C7 C 0.882982340000 0.280740280000 0.683265480000 1.000000000000 C8 C 0.957072160000 0.499320580000 0.821616040000 1.000000000000 C9 C 0.811110710000 0.169983740000 0.599667080000 1.000000000000 C10 C 0.957854280000 0.604496800000 0.874277730000 1.000000000000 C11 C 0.569866740000 0.142159870000 0.490821880000 1.000000000000 C12 C 0.881642280000 0.718879380000 0.899814440000 1.000000000000 C13 C 0.721600400000 0.510699770000 0.730772810000 1.000000000000 C14 C 0.877280310000 0.387395030000 0.733885180000 1.000000000000 C15 C 0.727908740000 0.158824740000 0.561119610000 1.000000000000 C16 C 0.806554710000 0.729738530000 0.874106950000 1.000000000000 C17 C 0.724560700000 0.622427220000 0.787030250000 1.000000000000 C18 C 0.878584310000 0.608271190000 0.843889180000 1.000000000000 C19 C 0.796241590000 0.498314900000 0.755794080000 1.000000000000 C20 C 0.796346160000 0.383328720000 0.699281700000 1.000000000000 C21 C 0.719366160000 0.263856220000 0.609734110000 1.000000000000 N1 N 0.639280590000 0.250728980000 0.571821820000 1.000000000000 H1 H 0.734415030000 0.933578230000 0.944653350000 1.000000000000 H2 H 0.591959810000 0.747924650000 0.793684000000 1.000000000000 H3 H 0.512755730000 -0.052028870000 0.372108470000 1.000000000000 H4 H 0.870400210000 0.922885930000 0.996040800000 1.000000000000 H5 H 0.585285520000 0.551148640000 0.693829520000 1.000000000000 H6 H 0.658154410000 -0.035653220000 0.437372860000 1.000000000000 H7 H 0.946943900000 0.290318060000 0.713563320000 1.000000000000 H8 H 1.017190110000 0.497016990000 0.844719260000 1.000000000000 H9 H 0.815991930000 0.089211060000 0.561610170000 1.000000000000 H10 H 1.018544670000 0.688359510000 0.940525160000 1.000000000000 H11 H 0.507967620000 0.138478000000 0.464798810000 1.000000000000 H12 H 0.944518240000 0.799321010000 0.965393650000 1.000000000000 H13 H 0.659295530000 0.430964540000 0.665669740000 1.000000000000 #END data_mol4_opt_19-QR-19-2011-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.1636 _cell_length_b 4.0279 _cell_length_c 42.3178 _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 0.307687890000 0.894178760000 0.269855980000 1.000000000000 C2 C 0.439945780000 0.924353220000 0.291538440000 1.000000000000 C3 C 0.407889970000 1.837964130000 0.468810380000 1.000000000000 C4 C 0.156999380000 1.022539530000 0.277051030000 1.000000000000 C5 C 0.418151800000 1.082154960000 0.319878680000 1.000000000000 C6 C 0.252129830000 1.958384460000 0.473089000000 1.000000000000 C7 C -0.141892640000 1.987761320000 0.430181980000 1.000000000000 C8 C -0.229566050000 1.779048750000 0.378646880000 1.000000000000 C9 C -0.029378650000 2.035591790000 0.453383690000 1.000000000000 C10 C -0.202678870000 1.620671780000 0.350974620000 1.000000000000 C11 C 0.441511660000 1.671485830000 0.440327500000 1.000000000000 C12 C -0.021186950000 1.324692420000 0.314930960000 1.000000000000 C13 C 0.238917820000 1.381664350000 0.357280100000 1.000000000000 C14 C -0.101839400000 1.817198190000 0.401663080000 1.000000000000 C15 C 0.132508000000 1.913394080000 0.449386660000 1.000000000000 C16 C 0.130019480000 1.188472680000 0.306348300000 1.000000000000 C17 C 0.263041380000 1.219292140000 0.328277070000 1.000000000000 C18 C -0.044890970000 1.486014720000 0.343706450000 1.000000000000 C19 C 0.088286690000 1.518361770000 0.366126050000 1.000000000000 C20 C 0.057270080000 1.690144650000 0.396182360000 1.000000000000 C21 C 0.177723040000 1.740854390000 0.421087740000 1.000000000000 N1 N 0.333057060000 1.625201870000 0.417715430000 1.000000000000 H1 H 0.327160860000 0.768427810000 0.247513270000 1.000000000000 H2 H 0.558453020000 0.821107050000 0.285435010000 1.000000000000 H3 H 0.502443080000 1.868227100000 0.486535470000 1.000000000000 H4 H 0.055899060000 0.999911470000 0.260541910000 1.000000000000 H5 H 0.518781200000 1.105483190000 0.336472650000 1.000000000000 H6 H 0.218471100000 2.088888560000 0.494565740000 1.000000000000 H7 H -0.266004060000 2.079454430000 0.432923180000 1.000000000000 H8 H -0.349171700000 1.881290260000 0.384101780000 1.000000000000 H9 H -0.060804860000 2.165462690000 0.475006190000 1.000000000000 H10 H -0.300110100000 1.592926020000 0.333741820000 1.000000000000 H11 H 0.563344690000 1.572010530000 0.435990890000 1.000000000000 H12 H -0.123805700000 1.305062520000 0.298714320000 1.000000000000 H13 H 0.340553720000 1.401621680000 0.373399560000 1.000000000000 #END data_mol4_opt_14-QR-14-6361-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.207 _cell_length_b 13.8004 _cell_length_c 27.8503 _cell_angle_alpha 90.0 _cell_angle_beta 117.0917 _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 0.678423960000 0.971113690000 0.422227050000 1.000000000000 C2 C 0.638856190000 0.904387350000 0.458052130000 1.000000000000 C3 C 0.685898960000 0.300127670000 0.441059200000 1.000000000000 C4 C 0.728465130000 0.938482560000 0.379751600000 1.000000000000 C5 C 0.650371790000 0.806683420000 0.450494380000 1.000000000000 C6 C 0.733731440000 0.276669620000 0.396877040000 1.000000000000 C7 C 0.847374870000 0.400490790000 0.288032540000 1.000000000000 C8 C 0.867050000000 0.571194750000 0.266114980000 1.000000000000 C9 C 0.816310420000 0.327791340000 0.318503260000 1.000000000000 C10 C 0.854766210000 0.667009870000 0.275162400000 1.000000000000 C11 C 0.671187600000 0.399050520000 0.452015410000 1.000000000000 C12 C 0.791744450000 0.799782810000 0.327938850000 1.000000000000 C13 C 0.714657800000 0.669663410000 0.398509940000 1.000000000000 C14 C 0.830560280000 0.499881680000 0.300786310000 1.000000000000 C15 C 0.766080320000 0.350555690000 0.364323810000 1.000000000000 C16 C 0.741729640000 0.837227230000 0.370684360000 1.000000000000 C17 C 0.702081780000 0.769721680000 0.406726920000 1.000000000000 C18 C 0.803825720000 0.700475910000 0.319808980000 1.000000000000 C19 C 0.764981980000 0.631418420000 0.355970550000 1.000000000000 C20 C 0.780096960000 0.527420470000 0.345790750000 1.000000000000 C21 C 0.747588190000 0.449470340000 0.378503670000 1.000000000000 N1 N 0.700136540000 0.469832880000 0.422532840000 1.000000000000 H1 H 0.668557880000 1.048258190000 0.428819840000 1.000000000000 H2 H 0.599457640000 0.931568940000 0.491482830000 1.000000000000 H3 H 0.660301170000 0.245184560000 0.466859580000 1.000000000000 H4 H 0.758629380000 0.989253590000 0.352350890000 1.000000000000 H5 H 0.620390540000 0.755600400000 0.477761310000 1.000000000000 H6 H 0.747589220000 0.201641450000 0.386303650000 1.000000000000 H7 H 0.886135620000 0.384182370000 0.252959870000 1.000000000000 H8 H 0.905260300000 0.545955990000 0.232223770000 1.000000000000 H9 H 0.829482710000 0.252389460000 0.308548200000 1.000000000000 H10 H 0.882915230000 0.720341770000 0.248732120000 1.000000000000 H11 H 0.633826470000 0.420800660000 0.486652220000 1.000000000000 H12 H 0.821932940000 0.849402070000 0.300031990000 1.000000000000 H13 H 0.684574340000 0.620293650000 0.426121450000 1.000000000000 #END data_mol4_opt_19-QR-19-2426-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.9021 _cell_length_b 13.8086 _cell_length_c 4.2026 _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 0.837236380000 0.977938600000 0.073841690000 1.000000000000 C2 C 0.799750220000 0.914435590000 0.220925800000 1.000000000000 C3 C 0.803933720000 0.309439950000 0.151504410000 1.000000000000 C4 C 0.879000170000 0.941652980000 -0.101115780000 1.000000000000 C5 C 0.804982610000 0.816218360000 0.189340210000 1.000000000000 C6 C 0.847004840000 0.282224380000 -0.031774050000 1.000000000000 C7 C 0.957610790000 0.396503470000 -0.482057220000 1.000000000000 C8 C 0.983518760000 0.565054620000 -0.571687250000 1.000000000000 C9 C 0.925684400000 0.326536990000 -0.356303460000 1.000000000000 C10 C 0.976891850000 0.661502100000 -0.533672230000 1.000000000000 C11 C 0.795448340000 0.409158940000 0.197344610000 1.000000000000 C12 C 0.927487860000 0.798651460000 -0.315219680000 1.000000000000 C13 C 0.853818150000 0.674866110000 -0.025168860000 1.000000000000 C14 C 0.947334280000 0.496846690000 -0.428821210000 1.000000000000 C15 C 0.880872750000 0.353210650000 -0.166465150000 1.000000000000 C16 C 0.885644100000 0.839759510000 -0.138964260000 1.000000000000 C17 C 0.847945120000 0.775495160000 0.009062090000 1.000000000000 C18 C 0.933232520000 0.698785880000 -0.349216020000 1.000000000000 C19 C 0.895519530000 0.632968680000 -0.200400310000 1.000000000000 C20 C 0.903289250000 0.528232310000 -0.242674280000 1.000000000000 C21 C 0.869149770000 0.453203310000 -0.107377280000 1.000000000000 N1 N 0.826176210000 0.477312910000 0.075296010000 1.000000000000 H1 H 0.832470590000 1.055543680000 0.101337240000 1.000000000000 H2 H 0.766920180000 0.944490810000 0.358645180000 1.000000000000 H3 H 0.777200630000 0.256787530000 0.258322180000 1.000000000000 H4 H 0.907648120000 0.989960670000 -0.213650420000 1.000000000000 H5 H 0.776464270000 0.767587190000 0.301329380000 1.000000000000 H6 H 0.855720990000 0.206393780000 -0.075828730000 1.000000000000 H7 H 0.991992530000 0.377195830000 -0.627242620000 1.000000000000 H8 H 1.016592530000 0.536924430000 -0.711862490000 1.000000000000 H9 H 0.933775260000 0.250386850000 -0.397808930000 1.000000000000 H10 H 1.004499030000 0.712463870000 -0.642481580000 1.000000000000 H11 H 0.761799830000 0.433846270000 0.341123030000 1.000000000000 H12 H 0.956521100000 0.845773940000 -0.430046240000 1.000000000000 H13 H 0.825050330000 0.627970480000 0.088364910000 1.000000000000 #END data_mol4_opt_14-QR-14-227-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.3245 _cell_length_b 4.2849 _cell_length_c 21.1801 _cell_angle_alpha 90.0 _cell_angle_beta 75.3054 _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 0.353015060000 0.075786980000 0.243816800000 1.000000000000 C2 C 0.268202560000 -0.017849370000 0.272701990000 1.000000000000 C3 C -0.027069240000 0.509086800000 0.640217590000 1.000000000000 C4 C 0.394548930000 0.269834170000 0.276635230000 1.000000000000 C5 C 0.227054230000 0.084997600000 0.333694290000 1.000000000000 C6 C 0.021527450000 0.699383090000 0.668226790000 1.000000000000 C7 C 0.237205930000 1.034096210000 0.628193450000 1.000000000000 C8 C 0.357663470000 0.994019450000 0.532608160000 1.000000000000 C9 C 0.156725330000 0.968354340000 0.662242040000 1.000000000000 C10 C 0.395786040000 0.887484030000 0.472247540000 1.000000000000 C11 C 0.010048940000 0.392484490000 0.577402660000 1.000000000000 C12 C 0.392957620000 0.579512030000 0.376044540000 1.000000000000 C13 C 0.226619040000 0.394932310000 0.432113150000 1.000000000000 C14 C 0.272083800000 0.909949530000 0.564537990000 1.000000000000 C15 C 0.105476220000 0.771524080000 0.634160560000 1.000000000000 C16 C 0.353609800000 0.381262060000 0.340233340000 1.000000000000 C17 C 0.268090300000 0.287478520000 0.369512170000 1.000000000000 C18 C 0.351749050000 0.685702300000 0.438183080000 1.000000000000 C19 C 0.265278080000 0.593456070000 0.468318630000 1.000000000000 C20 C 0.224447480000 0.711835420000 0.533889020000 1.000000000000 C21 C 0.138127870000 0.641990620000 0.570348360000 1.000000000000 N1 N 0.088112130000 0.454718160000 0.544239740000 1.000000000000 H1 H 0.384637570000 -0.007966640000 0.195466090000 1.000000000000 H2 H 0.236305750000 -0.171662230000 0.245971090000 1.000000000000 H3 H -0.091688520000 0.449359740000 0.665040950000 1.000000000000 H4 H 0.459273960000 0.341546220000 0.254705640000 1.000000000000 H5 H 0.162350240000 0.014070900000 0.355852000000 1.000000000000 H6 H -0.003489910000 0.796947750000 0.716570720000 1.000000000000 H7 H 0.277036000000 1.184257040000 0.649003660000 1.000000000000 H8 H 0.391162620000 1.146634520000 0.558386290000 1.000000000000 H9 H 0.130655760000 1.063743190000 0.710616800000 1.000000000000 H10 H 0.460490940000 0.952627870000 0.448513010000 1.000000000000 H11 H -0.026265410000 0.241025700000 0.553418390000 1.000000000000 H12 H 0.457752860000 0.653535230000 0.354988770000 1.000000000000 H13 H 0.162355850000 0.321684680000 0.453120830000 1.000000000000 #END data_mol4_opt_5-QR-5-2339-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 50.1446 _cell_length_b 3.8779 _cell_length_c 12.6851 _cell_angle_alpha 90.0 _cell_angle_beta 144.8051 _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 0.379615670000 0.893441220000 0.690787820000 1.000000000000 C2 C 0.419976610000 0.734418300000 0.862990210000 1.000000000000 C3 C 0.464417070000 0.184023120000 1.635636650000 1.000000000000 C4 C 0.343160270000 0.973097330000 0.637444160000 1.000000000000 C5 C 0.422858860000 0.659020670000 0.977521790000 1.000000000000 C6 C 0.425906570000 0.279410810000 1.567492390000 1.000000000000 C7 C 0.312401410000 0.690844420000 1.154150250000 1.000000000000 C8 C 0.274570300000 0.915222220000 0.873833290000 1.000000000000 C9 C 0.348095000000 0.538787000000 1.321322850000 1.000000000000 C10 C 0.273165930000 0.984338730000 0.764923430000 1.000000000000 C11 C 0.464499750000 0.251237710000 1.526959160000 1.000000000000 C12 C 0.308843090000 0.974210420000 0.706058910000 1.000000000000 C13 C 0.388105150000 0.661716910000 1.043150290000 1.000000000000 C14 C 0.314121330000 0.753804880000 1.048966670000 1.000000000000 C15 C 0.388274540000 0.438732130000 1.394358550000 1.000000000000 C16 C 0.345002670000 0.898256800000 0.753344930000 1.000000000000 C17 C 0.385628540000 0.737815700000 0.927040740000 1.000000000000 C18 C 0.311370160000 0.898835090000 0.821495970000 1.000000000000 C19 C 0.352156160000 0.736039860000 0.997217520000 1.000000000000 C20 C 0.353176840000 0.661159030000 1.114083990000 1.000000000000 C21 C 0.391383830000 0.497511030000 1.293103240000 1.000000000000 N1 N 0.430052470000 0.399439290000 1.365030240000 1.000000000000 H1 H 0.377931840000 0.951361890000 0.601809700000 1.000000000000 H2 H 0.448512760000 0.673167910000 0.902940670000 1.000000000000 H3 H 0.493856560000 0.061191350000 1.767920930000 1.000000000000 H4 H 0.312330290000 1.094530640000 0.506133060000 1.000000000000 H5 H 0.453592970000 0.537622890000 1.108939810000 1.000000000000 H6 H 0.423713700000 0.234323230000 1.644697830000 1.000000000000 H7 H 0.281490720000 0.768314740000 1.096608630000 1.000000000000 H8 H 0.245608030000 0.980556710000 0.830838750000 1.000000000000 H9 H 0.346517060000 0.491701460000 1.400443110000 1.000000000000 H10 H 0.243083870000 1.106205220000 0.632693270000 1.000000000000 H11 H 0.494319270000 0.179595770000 1.575757880000 1.000000000000 H12 H 0.277728930000 1.096199390000 0.575367730000 1.000000000000 H13 H 0.418945240000 0.540881450000 1.172914870000 1.000000000000 #END data_mol4_opt_19-QR-19-1969-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 40.8666 _cell_length_b 4.1588 _cell_length_c 8.2231 _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 0.730042220000 0.198342210000 0.982579340000 1.000000000000 C2 C 0.708251260000 0.237006510000 0.849167830000 1.000000000000 C3 C 0.531326650000 1.245952570000 0.856424310000 1.000000000000 C4 C 0.722890630000 0.331461490000 1.130592910000 1.000000000000 C5 C 0.679851570000 0.407902250000 0.867152420000 1.000000000000 C6 C 0.526808540000 1.364308360000 1.010658660000 1.000000000000 C7 C 0.569330400000 1.365781530000 1.407293760000 1.000000000000 C8 C 0.620964110000 1.133360810000 1.500572130000 1.000000000000 C9 C 0.546184000000 1.426018210000 1.292742710000 1.000000000000 C10 C 0.648759180000 0.963417250000 1.477276850000 1.000000000000 C11 C 0.559921750000 1.067285790000 0.826603790000 1.000000000000 C12 C 0.684948700000 0.651778320000 1.302057050000 1.000000000000 C13 C 0.642453480000 0.726579320000 1.039527810000 1.000000000000 C14 C 0.597958170000 1.182933820000 1.371124360000 1.000000000000 C15 C 0.550378470000 1.305212690000 1.132531050000 1.000000000000 C16 C 0.693526440000 0.510836930000 1.153603390000 1.000000000000 C17 C 0.671499380000 0.550461720000 1.019373880000 1.000000000000 C18 C 0.656102970000 0.826211200000 1.321905070000 1.000000000000 C19 C 0.633650670000 0.868854990000 1.187267060000 1.000000000000 C20 C 0.603563450000 1.055152670000 1.214067060000 1.000000000000 C21 C 0.578780510000 1.120377810000 1.091242040000 1.000000000000 N1 N 0.582398940000 1.007369940000 0.937290210000 1.000000000000 H1 H 0.752427100000 0.062174190000 0.966147430000 1.000000000000 H2 H 0.714323770000 0.129857440000 0.732813710000 1.000000000000 H3 H 0.513719830000 1.287118320000 0.760186620000 1.000000000000 H4 H 0.739474590000 0.302222630000 1.232589810000 1.000000000000 H5 H 0.663184170000 0.437911980000 0.765606080000 1.000000000000 H6 H 0.505256400000 1.504196890000 1.041336460000 1.000000000000 H7 H 0.566464600000 1.456753800000 1.530086570000 1.000000000000 H8 H 0.615418090000 1.236865060000 1.618451170000 1.000000000000 H9 H 0.524486290000 1.565344350000 1.321191930000 1.000000000000 H10 H 0.666006030000 0.927534960000 1.575914970000 1.000000000000 H11 H 0.564465950000 0.969314720000 0.706036720000 1.000000000000 H12 H 0.701195900000 0.624845520000 1.405645520000 1.000000000000 H13 H 0.626287010000 0.753480530000 0.936972140000 1.000000000000 #END data_mol4_opt_29-QR-29-280-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.135 _cell_length_b 5.6433 _cell_length_c 16.0775 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.969766420000 0.131779270000 0.027253370000 1.000000000000 C2 C 1.003337440000 0.312190460000 -0.024505270000 1.000000000000 C3 C 1.335723300000 1.370858790000 0.120462110000 1.000000000000 C4 C 0.990854850000 0.119855070000 0.109605040000 1.000000000000 C5 C 1.057173190000 0.476154730000 0.007409290000 1.000000000000 C6 C 1.351274690000 1.341441080000 0.203780260000 1.000000000000 C7 C 1.290775330000 0.940268610000 0.375017120000 1.000000000000 C8 C 1.199308940000 0.595575930000 0.382206540000 1.000000000000 C9 C 1.328384610000 1.121481260000 0.334192780000 1.000000000000 C10 C 1.146540690000 0.437067690000 0.348059240000 1.000000000000 C11 C 1.281090250000 1.209985200000 0.082293180000 1.000000000000 C12 C 1.070378210000 0.284324680000 0.228581350000 1.000000000000 C13 C 1.135940820000 0.636879920000 0.126459670000 1.000000000000 C14 C 1.235745410000 0.781555190000 0.333533440000 1.000000000000 C15 C 1.312994380000 1.155145250000 0.248015080000 1.000000000000 C16 C 1.046726860000 0.287766210000 0.144886210000 1.000000000000 C17 C 1.080731140000 0.469875080000 0.092897880000 1.000000000000 C18 C 1.125107880000 0.450300780000 0.261810220000 1.000000000000 C19 C 1.160102220000 0.634970460000 0.209985280000 1.000000000000 C20 C 1.217638600000 0.805741580000 0.247824340000 1.000000000000 C21 C 1.258105840000 0.999693640000 0.204057720000 1.000000000000 N1 N 1.244273190000 1.034393290000 0.121606580000 1.000000000000 H1 H 0.927201800000 0.003386110000 0.000927360000 1.000000000000 H2 H 0.985927710000 0.318851940000 -0.089599660000 1.000000000000 H3 H 1.364116540000 1.511903490000 0.084737820000 1.000000000000 H4 H 0.965304030000 -0.017601470000 0.149232000000 1.000000000000 H5 H 1.082907770000 0.613942230000 -0.031917120000 1.000000000000 H6 H 1.392901420000 1.459636840000 0.236799520000 1.000000000000 H7 H 1.302006160000 0.912313770000 0.440803710000 1.000000000000 H8 H 1.215410870000 0.585455780000 0.447603890000 1.000000000000 H9 H 1.370170140000 1.241375220000 0.366174400000 1.000000000000 H10 H 1.119378430000 0.297007220000 0.385385660000 1.000000000000 H11 H 1.267107270000 1.226859870000 0.016366540000 1.000000000000 H12 H 1.045392940000 0.148397680000 0.269276420000 1.000000000000 H13 H 1.160773850000 0.771976140000 0.086225930000 1.000000000000 #END data_mol4_opt_14-QR-14-1683-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.132 _cell_length_b 23.6409 _cell_length_c 7.0934 _cell_angle_alpha 90.0 _cell_angle_beta 26.2124 _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 0.651483070000 0.991141390000 0.429915730000 1.000000000000 C2 C 0.539483010000 0.946871870000 0.675982500000 1.000000000000 C3 C 0.726700370000 0.599789180000 0.256468930000 1.000000000000 C4 C 0.807449430000 0.978929650000 0.084914010000 1.000000000000 C5 C 0.586301860000 0.891491120000 0.570798730000 1.000000000000 C6 C 0.885931740000 0.593116940000 -0.097501380000 1.000000000000 C7 C 1.240726920000 0.681840380000 -0.882943350000 1.000000000000 C8 C 1.282122140000 0.784115480000 -0.971608310000 1.000000000000 C9 C 1.149225090000 0.634976610000 -0.681197030000 1.000000000000 C10 C 1.230652520000 0.838177500000 -0.855746840000 1.000000000000 C11 C 0.667853430000 0.655348950000 0.388613050000 1.000000000000 C12 C 1.018100130000 0.906768150000 -0.383075550000 1.000000000000 C13 C 0.797387570000 0.820337940000 0.102300300000 1.000000000000 C14 C 1.175466450000 0.737388260000 -0.736634060000 1.000000000000 C15 C 0.984272530000 0.640984170000 -0.314863200000 1.000000000000 C16 C 0.860286740000 0.921729120000 -0.033672910000 1.000000000000 C17 C 0.747715890000 0.876975750000 0.213713280000 1.000000000000 C18 C 1.067231360000 0.850547850000 -0.493464510000 1.000000000000 C19 C 0.954753750000 0.804886390000 -0.245871540000 1.000000000000 C20 C 1.012170430000 0.746277880000 -0.374382040000 1.000000000000 C21 C 0.914092880000 0.696031560000 -0.157720960000 1.000000000000 N1 N 0.756065560000 0.700936790000 0.193590580000 1.000000000000 H1 H 0.612308720000 1.034769710000 0.517815590000 1.000000000000 H2 H 0.416423460000 0.957351420000 0.948234410000 1.000000000000 H3 H 0.648039370000 0.563946640000 0.430468270000 1.000000000000 H4 H 0.893144730000 1.012634870000 -0.103418210000 1.000000000000 H5 H 0.501145300000 0.857626500000 0.757945080000 1.000000000000 H6 H 0.938532740000 0.551334460000 -0.215281430000 1.000000000000 H7 H 1.366828450000 0.677891790000 -1.162807180000 1.000000000000 H8 H 1.406045110000 0.774816210000 -1.246549800000 1.000000000000 H9 H 1.199735660000 0.592880700000 -0.794358690000 1.000000000000 H10 H 1.312234900000 0.873204420000 -1.035353160000 1.000000000000 H11 H 0.542375130000 0.662527530000 0.667717260000 1.000000000000 H12 H 1.105687130000 0.939880070000 -0.575898060000 1.000000000000 H13 H 0.710737900000 0.787414600000 0.292944810000 1.000000000000 #END data_mol4_opt_33-QR-33-2185-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.6029 _cell_length_b 7.4885 _cell_length_c 20.2564 _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 0.348711260000 0.778832160000 0.297151200000 1.000000000000 C2 C 0.361735240000 0.640453140000 0.344834510000 1.000000000000 C3 C 0.803874570000 0.695530330000 0.699762420000 1.000000000000 C4 C 0.412443680000 0.940196510000 0.306845340000 1.000000000000 C5 C 0.438179280000 0.666960450000 0.401028290000 1.000000000000 C6 C 0.863580820000 0.861825420000 0.703388100000 1.000000000000 C7 C 0.881801870000 1.276301920000 0.604737350000 1.000000000000 C8 C 0.782001190000 1.363690080000 0.498530630000 1.000000000000 C9 C 0.903718150000 1.159205470000 0.654878170000 1.000000000000 C10 C 0.705277790000 1.331865190000 0.443850700000 1.000000000000 C11 C 0.723152680000 0.656432520000 0.643665790000 1.000000000000 C12 C 0.560370410000 1.134397200000 0.377251310000 1.000000000000 C13 C 0.584896780000 0.862250770000 0.470452890000 1.000000000000 C14 C 0.799031980000 1.230347990000 0.548770860000 1.000000000000 C15 C 0.843048760000 0.986398660000 0.652003240000 1.000000000000 C16 C 0.492867960000 0.972336200000 0.364795170000 1.000000000000 C17 C 0.506204010000 0.833176950000 0.412999010000 1.000000000000 C18 C 0.638527440000 1.162985010000 0.434256470000 1.000000000000 C19 C 0.652656810000 1.023747350000 0.483462980000 1.000000000000 C20 C 0.735983710000 1.060292020000 0.542815960000 1.000000000000 C21 C 0.759261680000 0.934969950000 0.596640270000 1.000000000000 N1 N 0.701869830000 0.769237980000 0.594821800000 1.000000000000 H1 H 0.287765820000 0.755491990000 0.252920950000 1.000000000000 H2 H 0.310505810000 0.513499330000 0.336318040000 1.000000000000 H3 H 0.817555000000 0.596951310000 0.738353670000 1.000000000000 H4 H 0.402692480000 1.045979900000 0.270524990000 1.000000000000 H5 H 0.448275270000 0.561689230000 0.437504370000 1.000000000000 H6 H 0.926951290000 0.900158460000 0.745425700000 1.000000000000 H7 H 0.927375720000 1.408759700000 0.606297760000 1.000000000000 H8 H 0.832651520000 1.491682040000 0.505687410000 1.000000000000 H9 H 0.966758070000 1.195177750000 0.697278860000 1.000000000000 H10 H 0.692960250000 1.433627940000 0.406181890000 1.000000000000 H11 H 0.673915340000 0.526252450000 0.638846350000 1.000000000000 H12 H 0.552046410000 1.241811920000 0.341461770000 1.000000000000 H13 H 0.593375610000 0.755864000000 0.506013210000 1.000000000000 #END data_mol4_opt_14-QR-14-2567-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.1374 _cell_length_b 31.0321 _cell_length_c 10.798 _cell_angle_alpha 90.0 _cell_angle_beta 20.6821 _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 0.742746690000 0.572505040000 0.794915080000 1.000000000000 C2 C 0.835685380000 0.615037670000 0.729480720000 1.000000000000 C3 C 0.170269450000 0.759994850000 2.025931350000 1.000000000000 C4 C 0.522964100000 0.551272460000 1.094813500000 1.000000000000 C5 C 0.706460360000 0.635266210000 0.965675730000 1.000000000000 C6 C -0.048934130000 0.735549800000 2.316924910000 1.000000000000 C7 C -0.410640920000 0.627792540000 2.672502290000 1.000000000000 C8 C -0.340320370000 0.567923810000 2.454111320000 1.000000000000 C9 C -0.346755360000 0.667927110000 2.648625130000 1.000000000000 C10 C -0.206161670000 0.549145160000 2.213455260000 1.000000000000 C11 C 0.315885040000 0.741754360000 1.768529570000 1.000000000000 C12 C 0.157759140000 0.551262280000 1.657379270000 1.000000000000 C13 C 0.342333640000 0.634614110000 1.525870560000 1.000000000000 C14 C -0.256621870000 0.610690210000 2.404224730000 1.000000000000 C15 C -0.121104900000 0.693751780000 2.349935100000 1.000000000000 C16 C 0.383561310000 0.571380670000 1.346422430000 1.000000000000 C17 C 0.476730510000 0.614254770000 1.281338860000 1.000000000000 C18 C 0.024401410000 0.571522450000 1.899925030000 1.000000000000 C19 C 0.116774190000 0.614798460000 1.837292890000 1.000000000000 C20 C -0.030128710000 0.634796660000 2.100525010000 1.000000000000 C21 C 0.038742460000 0.677777000000 2.074714800000 1.000000000000 N1 N 0.254259910000 0.702912270000 1.790729000000 1.000000000000 H1 H 0.847533110000 0.556976130000 0.604960550000 1.000000000000 H2 H 1.010143760000 0.631354550000 0.490461390000 1.000000000000 H3 H 0.231046970000 0.792163800000 1.992578150000 1.000000000000 H4 H 0.451597250000 0.518820900000 1.145384210000 1.000000000000 H5 H 0.776934090000 0.667703680000 0.916466350000 1.000000000000 H6 H -0.169365650000 0.747790510000 2.524676310000 1.000000000000 H7 H -0.582190570000 0.607700490000 2.898917860000 1.000000000000 H8 H -0.515279450000 0.550937960000 2.691771980000 1.000000000000 H9 H -0.464815500000 0.680696820000 2.853699780000 1.000000000000 H10 H -0.270909190000 0.516783840000 2.253542360000 1.000000000000 H11 H 0.491077530000 0.760017890000 1.533724490000 1.000000000000 H12 H 0.082893260000 0.518814460000 1.713026920000 1.000000000000 H13 H 0.416087440000 0.666812040000 1.471354840000 1.000000000000 #END data_mol4_opt_2-QR-2-256-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 35.6334 _cell_length_b 27.9149 _cell_length_c 17.6312 _cell_angle_alpha 29.019500000000004 _cell_angle_beta 19.6763 _cell_angle_gamma 11.0513 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 0.664770580000 0.283613440000 0.845831200000 1.000000000000 C2 C 0.668750210000 0.375225950000 0.677086700000 1.000000000000 C3 C 1.754989750000 -0.041331540000 -0.629576060000 1.000000000000 C4 C 0.848973340000 0.111637040000 0.803465060000 1.000000000000 C5 C 0.856942020000 0.292474230000 0.470144530000 1.000000000000 C6 C 1.923987460000 -0.209568910000 -0.648251760000 1.000000000000 C7 C 2.034385030000 -0.522124300000 -0.300844860000 1.000000000000 C8 C 1.811251330000 -0.503457300000 0.084780930000 1.000000000000 C9 C 2.067393720000 -0.455813630000 -0.480409470000 1.000000000000 C10 C 1.622848780000 -0.417474760000 0.286020190000 1.000000000000 C11 C 1.555369280000 0.053469180000 -0.422782390000 1.000000000000 C12 C 1.240207250000 -0.153580810000 0.537584240000 1.000000000000 C13 C 1.246920930000 0.026563560000 0.207446420000 1.000000000000 C14 C 1.828498770000 -0.420549910000 -0.094231430000 1.000000000000 C15 C 1.893942480000 -0.281423980000 -0.463983390000 1.000000000000 C16 C 1.047635160000 0.021533050000 0.589893200000 1.000000000000 C17 C 1.052457520000 0.113310250000 0.419211730000 1.000000000000 C18 C 1.432671990000 -0.239139740000 0.327642210000 1.000000000000 C19 C 1.440873600000 -0.148889060000 0.152908470000 1.000000000000 C20 C 1.648157400000 -0.245151530000 -0.066197250000 1.000000000000 C21 C 1.684477610000 -0.174917120000 -0.259329750000 1.000000000000 N1 N 1.521323820000 -0.009128120000 -0.247346530000 1.000000000000 H1 H 0.514216700000 0.351272110000 1.008842790000 1.000000000000 H2 H 0.521273250000 0.511396970000 0.713664090000 1.000000000000 H3 H 1.772865100000 0.017498150000 -0.767870230000 1.000000000000 H4 H 0.846244210000 0.041545150000 0.932026880000 1.000000000000 H5 H 0.860629330000 0.361882420000 0.340982180000 1.000000000000 H6 H 2.082368180000 -0.289747770000 -0.803634800000 1.000000000000 H7 H 2.165691390000 -0.655387760000 -0.311228190000 1.000000000000 H8 H 1.954770540000 -0.638193580000 0.053850340000 1.000000000000 H9 H 2.224551700000 -0.533993160000 -0.637030060000 1.000000000000 H10 H 1.611821110000 -0.481624220000 0.420042010000 1.000000000000 H11 H 1.417489720000 0.186987440000 -0.401007600000 1.000000000000 H12 H 1.240225150000 -0.225443420000 0.664386050000 1.000000000000 H13 H 1.247092980000 0.097775600000 0.081538400000 1.000000000000 #END data_mol4_opt_14-QR-14-2487-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.1267 _cell_length_b 14.361 _cell_length_c 11.8785 _cell_angle_alpha 90.0 _cell_angle_beta 40.0468 _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 0.106371080000 0.838169660000 0.911988560000 1.000000000000 C2 C 0.007695210000 0.863621700000 1.087464110000 1.000000000000 C3 C 0.298625990000 0.955931000000 1.504719810000 1.000000000000 C4 C 0.265637630000 0.825969920000 0.792594280000 1.000000000000 C5 C 0.070812240000 0.876242980000 1.139114830000 1.000000000000 C6 C 0.458991390000 0.940775170000 1.373720430000 1.000000000000 C7 C 0.785656730000 0.874397850000 0.906569340000 1.000000000000 C8 C 0.796587030000 0.837753660000 0.696514220000 1.000000000000 C9 C 0.708489690000 0.899036590000 1.067645250000 1.000000000000 C10 C 0.729338330000 0.826227230000 0.651110360000 1.000000000000 C11 C 0.223554020000 0.944662400000 1.463430260000 1.000000000000 C12 C 0.497147320000 0.826892970000 0.725619540000 1.000000000000 C13 C 0.302571070000 0.876995010000 1.069891170000 1.000000000000 C14 C 0.704186170000 0.863790230000 0.871061120000 1.000000000000 C15 C 0.542542080000 0.914873480000 1.204999790000 1.000000000000 C16 C 0.335286730000 0.838523280000 0.841936610000 1.000000000000 C17 C 0.236204230000 0.864219730000 1.018716660000 1.000000000000 C18 C 0.562801810000 0.839509140000 0.776639380000 1.000000000000 C19 C 0.464200160000 0.865682440000 0.954712120000 1.000000000000 C20 C 0.538900600000 0.878316630000 1.002237720000 1.000000000000 C21 C 0.456304790000 0.904920070000 1.174763120000 1.000000000000 N1 N 0.297679430000 0.920534320000 1.307650030000 1.000000000000 H1 H 0.054355150000 0.828451150000 0.873364950000 1.000000000000 H2 H -0.118214260000 0.872988180000 1.180234150000 1.000000000000 H3 H 0.231087330000 0.975906080000 1.635517570000 1.000000000000 H4 H 0.341173420000 0.806524400000 0.658633060000 1.000000000000 H5 H -0.004136110000 0.895687610000 1.272858450000 1.000000000000 H6 H 0.523787530000 0.948408170000 1.397262540000 1.000000000000 H7 H 0.912373570000 0.862164480000 0.800415370000 1.000000000000 H8 H 0.922787990000 0.827554660000 0.601268720000 1.000000000000 H9 H 0.771294900000 0.906987550000 1.093591430000 1.000000000000 H10 H 0.800269520000 0.806605410000 0.518752560000 1.000000000000 H11 H 0.096642320000 0.956049250000 1.563373000000 1.000000000000 H12 H 0.574667870000 0.807307040000 0.591069190000 1.000000000000 H13 H 0.225899720000 0.896373890000 1.203321660000 1.000000000000 #END data_mol4_opt_5-QR-5-280-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.7205 _cell_length_b 3.8237 _cell_length_c 12.5251 _cell_angle_alpha 90.0 _cell_angle_beta 105.8307 _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 0.151252500000 1.061177590000 0.750285990000 1.000000000000 C2 C 0.108264710000 1.210337730000 0.744512740000 1.000000000000 C3 C 0.014013340000 1.826063790000 1.282024870000 1.000000000000 C4 C 0.181867960000 1.003763130000 0.850863840000 1.000000000000 C5 C 0.096978950000 1.298369800000 0.839499250000 1.000000000000 C6 C 0.047326730000 1.752586920000 1.377339210000 1.000000000000 C7 C 0.162573130000 1.378041770000 1.459927300000 1.000000000000 C8 C 0.212427590000 1.147384310000 1.354396280000 1.000000000000 C9 C 0.123347130000 1.523343880000 1.468671300000 1.000000000000 C10 C 0.222188660000 1.065193590000 1.258543950000 1.000000000000 C11 C 0.022682600000 1.744612600000 1.180258670000 1.000000000000 C12 C 0.201141720000 1.039084410000 1.056437590000 1.000000000000 C13 C 0.116802650000 1.332077990000 1.044071130000 1.000000000000 C14 C 0.169779210000 1.299988930000 1.354668960000 1.000000000000 C15 C 0.088438490000 1.600783060000 1.371047200000 1.000000000000 C16 C 0.171223750000 1.092248540000 0.951418420000 1.000000000000 C17 C 0.127923700000 1.242811240000 0.945943390000 1.000000000000 C18 C 0.190040560000 1.127495140000 1.153736440000 1.000000000000 C19 C 0.146456530000 1.280558540000 1.149474940000 1.000000000000 C20 C 0.136325170000 1.369874160000 1.254310840000 1.000000000000 C21 C 0.094325750000 1.526310960000 1.263725090000 1.000000000000 N1 N 0.060593430000 1.602840100000 1.171286210000 1.000000000000 H1 H 0.159619490000 0.992995950000 0.674202670000 1.000000000000 H2 H 0.084444770000 1.253942850000 0.664098390000 1.000000000000 H3 H -0.017895630000 1.942604670000 1.283996940000 1.000000000000 H4 H 0.214686900000 0.889891930000 0.855487470000 1.000000000000 H5 H 0.064220540000 1.412296420000 0.835370450000 1.000000000000 H6 H 0.042709030000 1.809498330000 1.458435920000 1.000000000000 H7 H 0.189535450000 1.317797500000 1.533760670000 1.000000000000 H8 H 0.236810210000 1.099619740000 1.433757940000 1.000000000000 H9 H 0.118131340000 1.582010740000 1.549018280000 1.000000000000 H10 H 0.254546360000 0.950160560000 1.259240160000 1.000000000000 H11 H -0.002795550000 1.798774110000 1.102748130000 1.000000000000 H12 H 0.234119740000 0.924959090000 1.062822520000 1.000000000000 H13 H 0.084098450000 1.445145730000 1.037956110000 1.000000000000 #END data_mol4_opt_5-QR-5-615-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 32.8301 _cell_length_b 3.9082 _cell_length_c 12.6645 _cell_angle_alpha 90.0 _cell_angle_beta 118.80570000000002 _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 0.121324430000 0.535241550000 0.569967530000 1.000000000000 C2 C 0.081207150000 0.702182770000 0.479223280000 1.000000000000 C3 C 0.034893420000 1.255842400000 -0.207492010000 1.000000000000 C4 C 0.157363610000 0.450357810000 0.549470300000 1.000000000000 C5 C 0.078142260000 0.780009820000 0.370235190000 1.000000000000 C6 C 0.073370160000 1.160870870000 -0.216477960000 1.000000000000 C7 C 0.186911280000 0.742284400000 -0.030515650000 1.000000000000 C8 C 0.224829740000 0.509651770000 0.173949820000 1.000000000000 C9 C 0.151195350000 0.898261610000 -0.126148650000 1.000000000000 C10 C 0.226338930000 0.436967590000 0.280107030000 1.000000000000 C11 C 0.034949240000 1.185445250000 -0.098521560000 1.000000000000 C12 C 0.191112710000 0.447394430000 0.411151340000 1.000000000000 C13 C 0.112243910000 0.774014620000 0.233840840000 1.000000000000 C14 C 0.185347500000 0.676414170000 0.078276720000 1.000000000000 C15 C 0.111114900000 0.999004990000 -0.118567750000 1.000000000000 C16 C 0.155330550000 0.527684410000 0.437020030000 1.000000000000 C17 C 0.114934630000 0.695867800000 0.345283970000 1.000000000000 C18 C 0.188409950000 0.525396230000 0.300564930000 1.000000000000 C19 C 0.147764600000 0.694580800000 0.206929990000 1.000000000000 C20 C 0.146492170000 0.771106650000 0.091739450000 1.000000000000 C21 C 0.108178050000 0.937616280000 -0.010885550000 1.000000000000 N1 N 0.069526710000 1.035177430000 -0.005396400000 1.000000000000 H1 H 0.123163030000 0.475577560000 0.655776860000 1.000000000000 H2 H 0.052997470000 0.767446030000 0.497071680000 1.000000000000 H3 H 0.005354720000 1.380330620000 -0.280958330000 1.000000000000 H4 H 0.188017430000 0.323047370000 0.618581280000 1.000000000000 H5 H 0.047580830000 0.907245020000 0.300818270000 1.000000000000 H6 H 0.075429720000 1.207898870000 -0.298232390000 1.000000000000 H7 H 0.217713440000 0.663698220000 -0.035066680000 1.000000000000 H8 H 0.253628020000 0.442812810000 0.158646400000 1.000000000000 H9 H 0.152643170000 0.947364700000 -0.208579090000 1.000000000000 H10 H 0.256337400000 0.310581820000 0.351833540000 1.000000000000 H11 H 0.005137190000 1.256267700000 -0.087644190000 1.000000000000 H12 H 0.222103420000 0.320438290000 0.479191520000 1.000000000000 H13 H 0.081547590000 0.900128360000 0.166222780000 1.000000000000 #END data_mol4_opt_14-QR-14-5925-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 44.5291 _cell_length_b 11.9249 _cell_length_c 77.4965 _cell_angle_alpha 90.0 _cell_angle_beta 177.9842 _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 0.906664270000 0.835622730000 0.040612280000 1.000000000000 C2 C 1.235999820000 0.783821700000 0.244859440000 1.000000000000 C3 C 2.611455800000 0.110046360000 1.045413870000 1.000000000000 C4 C 0.782281290000 0.774302380000 -0.045529610000 1.000000000000 C5 C 1.432762720000 0.671972670000 0.357878070000 1.000000000000 C6 C 2.450578300000 0.057731210000 0.937588920000 1.000000000000 C7 C 1.623274050000 0.128339040000 0.419199920000 1.000000000000 C8 C 1.111020760000 0.302678780000 0.112080800000 1.000000000000 C9 C 1.944923950000 0.066790820000 0.617140950000 1.000000000000 C10 C 0.927343450000 0.413357440000 0.007141630000 1.000000000000 C11 C 2.429238700000 0.225281910000 0.941932860000 1.000000000000 C12 C 0.865164820000 0.590871160000 -0.013011820000 1.000000000000 C13 C 1.512252160000 0.490293590000 0.388298700000 1.000000000000 C14 C 1.448476330000 0.245166850000 0.320628990000 1.000000000000 C15 C 2.114379780000 0.119320650000 0.730538090000 1.000000000000 C16 C 0.980158710000 0.657645950000 0.067679100000 1.000000000000 C17 C 1.312633440000 0.605121260000 0.273825150000 1.000000000000 C18 C 1.062788380000 0.476916610000 0.100342360000 1.000000000000 C19 C 1.401019180000 0.422769320000 0.309844160000 1.000000000000 C20 C 1.600944320000 0.302438880000 0.423876980000 1.000000000000 C21 C 1.947431980000 0.236480280000 0.637016070000 1.000000000000 N1 N 2.115147800000 0.285305020000 0.748795730000 1.000000000000 H1 H 0.754197100000 0.924310390000 -0.046731080000 1.000000000000 H2 H 1.330375040000 0.833731230000 0.310591560000 1.000000000000 H3 H 2.869538730000 0.065206480000 1.204594760000 1.000000000000 H4 H 0.530842500000 0.813630560000 -0.201475440000 1.000000000000 H5 H 1.684340310000 0.632221790000 0.513862450000 1.000000000000 H6 H 2.578147530000 -0.031026230000 1.009130120000 1.000000000000 H7 H 1.491481050000 0.089360990000 0.331157320000 1.000000000000 H8 H 1.007055690000 0.254607230000 0.040687010000 1.000000000000 H9 H 2.076356900000 -0.022005940000 0.691138730000 1.000000000000 H10 H 0.673057600000 0.456070820000 -0.150120250000 1.000000000000 H11 H 2.547743320000 0.269988010000 1.021982560000 1.000000000000 H12 H 0.613073370000 0.628623620000 -0.169460530000 1.000000000000 H13 H 1.761962250000 0.452635290000 0.543273640000 1.000000000000 #END data_mol4_opt_15-QR-15-9526-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.1992 _cell_length_b 4.726 _cell_length_c 36.1788 _cell_angle_alpha 90.0 _cell_angle_beta 127.5861 _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 0.466341220000 0.657979340000 0.574459460000 1.000000000000 C2 C 0.493184670000 0.807908700000 0.615773820000 1.000000000000 C3 C 0.860664860000 1.999624170000 0.753697880000 1.000000000000 C4 C 0.501516840000 0.701216670000 0.553378200000 1.000000000000 C5 C 0.554541710000 0.997369430000 0.634964900000 1.000000000000 C6 C 0.891372620000 2.021922230000 0.729626090000 1.000000000000 C7 C 0.858036050000 1.718119050000 0.624868530000 1.000000000000 C8 C 0.763828720000 1.369081300000 0.567269730000 1.000000000000 C9 C 0.890207580000 1.878236770000 0.663730790000 1.000000000000 C10 C 0.702963670000 1.184549120000 0.549466400000 1.000000000000 C11 C 0.797248630000 1.809837170000 0.736448120000 1.000000000000 C12 C 0.603777800000 0.949283590000 0.552420950000 1.000000000000 C13 C 0.655770350000 1.242451140000 0.633366720000 1.000000000000 C14 C 0.793679710000 1.528302260000 0.608740240000 1.000000000000 C15 C 0.859367510000 1.857873950000 0.689166330000 1.000000000000 C16 C 0.565568010000 0.896896500000 0.572428960000 1.000000000000 C17 C 0.592783310000 1.048549970000 0.614069450000 1.000000000000 C18 C 0.666320800000 1.141558000000 0.571635630000 1.000000000000 C19 C 0.694330200000 1.296784750000 0.613636960000 1.000000000000 C20 C 0.760384470000 1.497571650000 0.632548110000 1.000000000000 C21 C 0.794776920000 1.669693580000 0.674143300000 1.000000000000 N1 N 0.765969340000 1.653498830000 0.698868590000 1.000000000000 H1 H 0.417670630000 0.508674720000 0.559743120000 1.000000000000 H2 H 0.464597620000 0.770928050000 0.631988250000 1.000000000000 H3 H 0.883848000000 2.122560960000 0.784844600000 1.000000000000 H4 H 0.481155240000 0.587013930000 0.521857920000 1.000000000000 H5 H 0.575137530000 1.112131750000 0.666468640000 1.000000000000 H6 H 0.940294200000 2.164771880000 0.741141610000 1.000000000000 H7 H 0.880937330000 1.731668090000 0.605078970000 1.000000000000 H8 H 0.791592060000 1.401164420000 0.550454670000 1.000000000000 H9 H 0.939124020000 2.022145040000 0.675762790000 1.000000000000 H10 H 0.680794660000 1.065362190000 0.518073710000 1.000000000000 H11 H 0.771136520000 1.785825660000 0.754452340000 1.000000000000 H12 H 0.584354040000 0.836811470000 0.520911690000 1.000000000000 H13 H 0.675176740000 1.354168150000 0.664638170000 1.000000000000 #END data_mol4_opt_14-QR-14-2672-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0797 _cell_length_b 23.726 _cell_length_c 7.2723 _cell_angle_alpha 90.0 _cell_angle_beta 114.76500000000001 _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 0.642193760000 0.492555390000 0.761967040000 1.000000000000 C2 C 0.531989810000 0.447803780000 0.740584750000 1.000000000000 C3 C 0.735100920000 0.103081140000 0.787040960000 1.000000000000 C4 C 0.798631640000 0.481284020000 0.792652700000 1.000000000000 C5 C 0.581038930000 0.392893770000 0.750453660000 1.000000000000 C6 C 0.893850170000 0.097340180000 0.816225330000 1.000000000000 C7 C 1.243395410000 0.187761310000 0.879959620000 1.000000000000 C8 C 1.280502210000 0.289899920000 0.886331350000 1.000000000000 C9 C 1.154190180000 0.140546830000 0.863753750000 1.000000000000 C10 C 1.227023740000 0.343471060000 0.876044240000 1.000000000000 C11 C 0.674161110000 0.158101930000 0.775220940000 1.000000000000 C12 C 1.012061040000 0.410594330000 0.834502680000 1.000000000000 C13 C 0.795021750000 0.323212880000 0.792827760000 1.000000000000 C14 C 1.176041350000 0.242733400000 0.866878260000 1.000000000000 C15 C 0.989650140000 0.145591630000 0.833181900000 1.000000000000 C16 C 0.853753760000 0.424595230000 0.803671440000 1.000000000000 C17 C 0.743026430000 0.379358560000 0.782262350000 1.000000000000 C18 C 1.063429800000 0.354860820000 0.844760250000 1.000000000000 C19 C 0.952999350000 0.308721640000 0.823854790000 1.000000000000 C20 C 1.012847490000 0.250657270000 0.836044430000 1.000000000000 C21 C 0.917389920000 0.200036720000 0.819121730000 1.000000000000 N1 N 0.759937510000 0.204024250000 0.790256730000 1.000000000000 H1 H 0.601253340000 0.535799630000 0.753717290000 1.000000000000 H2 H 0.408529560000 0.457538360000 0.716378130000 1.000000000000 H3 H 0.658395810000 0.066922590000 0.773509980000 1.000000000000 H4 H 0.882939580000 0.515358520000 0.808958930000 1.000000000000 H5 H 0.497279720000 0.358663590000 0.734265170000 1.000000000000 H6 H 0.948038320000 0.056011130000 0.826789100000 1.000000000000 H7 H 1.369219070000 0.184547040000 0.903502910000 1.000000000000 H8 H 1.404468230000 0.281343060000 0.909812810000 1.000000000000 H9 H 1.206304390000 0.098893510000 0.873922250000 1.000000000000 H10 H 1.307013360000 0.378837200000 0.891095510000 1.000000000000 H11 H 0.549025520000 0.164540050000 0.752312990000 1.000000000000 H12 H 1.098173900000 0.444087390000 0.850873320000 1.000000000000 H13 H 0.709795770000 0.289912660000 0.776517100000 1.000000000000 #END data_mol4_opt_14-QR-14-4062-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.1981 _cell_length_b 4.6609 _cell_length_c 24.7153 _cell_angle_alpha 90.0 _cell_angle_beta 133.6734 _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 0.738082650000 0.301899420000 0.021745830000 1.000000000000 C2 C 0.692721900000 0.096023060000 0.035757600000 1.000000000000 C3 C 0.059750850000 -0.506371420000 -0.272460030000 1.000000000000 C4 C 0.676819950000 0.423431050000 -0.047576240000 1.000000000000 C5 C 0.587210510000 0.016843220000 -0.019930830000 1.000000000000 C6 C 0.006744900000 -0.367492310000 -0.339016580000 1.000000000000 C7 C 0.063153660000 0.173616160000 -0.417453500000 1.000000000000 C8 C 0.224604440000 0.442245580000 -0.364623150000 1.000000000000 C9 C 0.008196860000 -0.019506660000 -0.413388130000 1.000000000000 C10 C 0.329158950000 0.513614560000 -0.308073380000 1.000000000000 C11 C 0.168745670000 -0.438630980000 -0.212000320000 1.000000000000 C12 C 0.500264010000 0.463339540000 -0.178703850000 1.000000000000 C13 C 0.412288510000 0.059019850000 -0.150616060000 1.000000000000 C14 C 0.173801040000 0.235214770000 -0.354488980000 1.000000000000 C15 C 0.061545840000 -0.165086610000 -0.344998040000 1.000000000000 C16 C 0.566667150000 0.345970610000 -0.106841540000 1.000000000000 C17 C 0.520648730000 0.138397320000 -0.092944280000 1.000000000000 C18 C 0.392726920000 0.384555200000 -0.235853080000 1.000000000000 C19 C 0.345205520000 0.174618220000 -0.222675350000 1.000000000000 C20 C 0.231513780000 0.098150660000 -0.284722030000 1.000000000000 C21 C 0.172631050000 -0.109282100000 -0.280441120000 1.000000000000 N1 N 0.222352710000 -0.251018570000 -0.215557030000 1.000000000000 H1 H 0.821798140000 0.362113750000 0.066517810000 1.000000000000 H2 H 0.742483080000 0.002007490000 0.091020790000 1.000000000000 H3 H 0.020043350000 -0.662858820000 -0.266035590000 1.000000000000 H4 H 0.711239710000 0.580631080000 -0.058401380000 1.000000000000 H5 H 0.552382770000 -0.140208290000 -0.009425720000 1.000000000000 H6 H -0.077395320000 -0.410506110000 -0.387759030000 1.000000000000 H7 H 0.023474270000 0.286187890000 -0.469328240000 1.000000000000 H8 H 0.176511470000 0.540507350000 -0.419297560000 1.000000000000 H9 H -0.075924940000 -0.065225290000 -0.461524740000 1.000000000000 H10 H 0.366831550000 0.670230900000 -0.316331790000 1.000000000000 H11 H 0.213763710000 -0.543877410000 -0.158273760000 1.000000000000 H12 H 0.533156870000 0.621296840000 -0.190623420000 1.000000000000 H13 H 0.379455720000 -0.097513380000 -0.138918410000 1.000000000000 #END data_mol4_opt_15-QR-15-1914-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.5727 _cell_length_b 4.2054 _cell_length_c 22.0039 _cell_angle_alpha 90.0 _cell_angle_beta 90.7662 _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 0.424640620000 1.143840510000 0.402614450000 1.000000000000 C2 C 0.381901410000 1.268415060000 0.392623220000 1.000000000000 C3 C 0.241294190000 2.408273790000 0.632348240000 1.000000000000 C4 C 0.446857070000 1.205582320000 0.455726780000 1.000000000000 C5 C 0.362455830000 1.451670920000 0.436011430000 1.000000000000 C6 C 0.266675800000 2.450197500000 0.683667270000 1.000000000000 C7 C 0.375543330000 2.213686130000 0.743038600000 1.000000000000 C8 C 0.434675540000 1.893431810000 0.701174190000 1.000000000000 C9 C 0.335348070000 2.350975120000 0.740459760000 1.000000000000 C10 C 0.452660830000 1.714304190000 0.657056200000 1.000000000000 C11 C 0.258685620000 2.223205610000 0.585235450000 1.000000000000 C12 C 0.448719040000 1.465897820000 0.557028580000 1.000000000000 C13 C 0.364955520000 1.709417300000 0.536871020000 1.000000000000 C14 C 0.391760980000 2.027708660000 0.694015060000 1.000000000000 C15 C 0.308559460000 2.309977000000 0.687805650000 1.000000000000 C16 C 0.427582190000 1.395450170000 0.501884390000 1.000000000000 C17 C 0.384503400000 1.521583150000 0.491972790000 1.000000000000 C18 C 0.429262150000 1.652070910000 0.601559830000 1.000000000000 C19 C 0.385793570000 1.781717050000 0.592119060000 1.000000000000 C20 C 0.366669110000 1.977069050000 0.640371920000 1.000000000000 C21 C 0.323626730000 2.124844640000 0.637578770000 1.000000000000 N1 N 0.297578640000 2.088803980000 0.587552430000 1.000000000000 H1 H 0.439539790000 0.999103910000 0.367750940000 1.000000000000 H2 H 0.364800380000 1.217030490000 0.350267530000 1.000000000000 H3 H 0.209034080000 2.512725160000 0.627734980000 1.000000000000 H4 H 0.479467910000 1.110725620000 0.463464680000 1.000000000000 H5 H 0.329863660000 1.547127360000 0.428518360000 1.000000000000 H6 H 0.255120350000 2.590648900000 0.721589510000 1.000000000000 H7 H 0.396367360000 2.243207560000 0.782934600000 1.000000000000 H8 H 0.452433590000 1.940057020000 0.743233970000 1.000000000000 H9 H 0.323255000000 2.492131440000 0.777922510000 1.000000000000 H10 H 0.485143260000 1.614080450000 0.662898600000 1.000000000000 H11 H 0.239666690000 2.184197640000 0.543766070000 1.000000000000 H12 H 0.481340270000 1.372806510000 0.565672710000 1.000000000000 H13 H 0.332586870000 1.801890110000 0.528417020000 1.000000000000 #END data_mol4_opt_19-QR-19-4869-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.9037 _cell_length_b 5.3466 _cell_length_c 11.87 _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 0.906456230000 0.538569770000 0.192086580000 1.000000000000 C2 C 0.865794010000 0.706355090000 0.241948440000 1.000000000000 C3 C 0.761065410000 0.721881300000 0.916578760000 1.000000000000 C4 C 0.932556280000 0.356256910000 0.255455900000 1.000000000000 C5 C 0.852261240000 0.687585300000 0.353961310000 1.000000000000 C6 C 0.789610280000 0.530482650000 0.970539160000 1.000000000000 C7 C 0.896020400000 0.031999970000 0.904506690000 1.000000000000 C8 C 0.946441630000 -0.090012500000 0.731527870000 1.000000000000 C9 C 0.858650650000 0.177189610000 0.964647980000 1.000000000000 C10 C 0.958614690000 -0.064351430000 0.620723740000 1.000000000000 C11 C 0.772367370000 0.755484350000 0.801112110000 1.000000000000 C12 C 0.944734010000 0.148547620000 0.441096140000 1.000000000000 C13 C 0.865050720000 0.478913370000 0.537972740000 1.000000000000 C14 C 0.906035270000 0.073453730000 0.787357610000 1.000000000000 C15 C 0.828622500000 0.375884210000 0.910321760000 1.000000000000 C16 C 0.919461180000 0.331358820000 0.372331130000 1.000000000000 C17 C 0.878503930000 0.500226020000 0.422923430000 1.000000000000 C18 C 0.931298250000 0.127487990000 0.555221260000 1.000000000000 C19 C 0.890097940000 0.297156340000 0.607543320000 1.000000000000 C20 C 0.877397040000 0.267788670000 0.728205200000 1.000000000000 C21 C 0.837442910000 0.423690620000 0.792763140000 1.000000000000 N1 N 0.808423050000 0.614881530000 0.742309070000 1.000000000000 H1 H 0.916653290000 0.556143140000 0.103231770000 1.000000000000 H2 H 0.845553280000 0.849624630000 0.190433340000 1.000000000000 H3 H 0.730885880000 0.843879310000 0.960357730000 1.000000000000 H4 H 0.963585960000 0.227960680000 0.217596500000 1.000000000000 H5 H 0.821275760000 0.815339400000 0.392251940000 1.000000000000 H6 H 0.782787450000 0.495025970000 1.059595590000 1.000000000000 H7 H 0.919285320000 -0.120236260000 0.944906950000 1.000000000000 H8 H 0.967131780000 -0.235685560000 0.781016050000 1.000000000000 H9 H 0.851283250000 0.144514170000 1.053714510000 1.000000000000 H10 H 0.989265360000 -0.188794410000 0.579329830000 1.000000000000 H11 H 0.750694320000 0.905044370000 0.755153770000 1.000000000000 H12 H 0.975821190000 0.018162000000 0.404758160000 1.000000000000 H13 H 0.834199610000 0.607948620000 0.574202070000 1.000000000000 #END data_mol4_opt_14-QR-14-6700-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.5009 _cell_length_b 10.8275 _cell_length_c 26.3743 _cell_angle_alpha 90.0 _cell_angle_beta 138.1086 _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 0.218562160000 0.492505210000 0.830275650000 1.000000000000 C2 C 0.144955970000 0.558628460000 0.770249660000 1.000000000000 C3 C 0.510600170000 1.295062060000 0.782502110000 1.000000000000 C4 C 0.362433590000 0.549130610000 0.898234470000 1.000000000000 C5 C 0.217136150000 0.679744260000 0.779709400000 1.000000000000 C6 C 0.651708620000 1.341515080000 0.852725010000 1.000000000000 C7 C 0.908077370000 1.236458560000 1.031113150000 1.000000000000 C8 C 0.886582740000 1.039116310000 1.071392510000 1.000000000000 C9 C 0.855314430000 1.311846520000 0.980019600000 1.000000000000 C10 C 0.811636000000 0.919629010000 1.059638580000 1.000000000000 C11 C 0.428247260000 1.171054290000 0.767715390000 1.000000000000 C12 C 0.587587970000 0.737731570000 0.978187760000 1.000000000000 C13 C 0.442658740000 0.866336990000 0.860156700000 1.000000000000 C14 C 0.820089120000 1.111158110000 1.013422030000 1.000000000000 C15 C 0.709215410000 1.265597760000 0.907017170000 1.000000000000 C16 C 0.440858780000 0.675154200000 0.910021780000 1.000000000000 C17 C 0.367118500000 0.742122520000 0.849649900000 1.000000000000 C18 C 0.662179260000 0.861023850000 0.988501890000 1.000000000000 C19 C 0.589608190000 0.929768730000 0.928068100000 1.000000000000 C20 C 0.673159050000 1.059529340000 0.941676420000 1.000000000000 C21 C 0.617158820000 1.140297740000 0.886991120000 1.000000000000 N1 N 0.478173510000 1.097640450000 0.816950360000 1.000000000000 H1 H 0.159654120000 0.396624930000 0.821782230000 1.000000000000 H2 H 0.030985060000 0.512248060000 0.716810730000 1.000000000000 H3 H 0.463307820000 1.350853780000 0.739603940000 1.000000000000 H4 H 0.418777330000 0.498881940000 0.944116760000 1.000000000000 H5 H 0.161367620000 0.730422990000 0.734038970000 1.000000000000 H6 H 0.721023110000 1.436480800000 0.867627690000 1.000000000000 H7 H 1.019624700000 1.270490900000 1.087091150000 1.000000000000 H8 H 0.999577690000 1.083429270000 1.125308290000 1.000000000000 H9 H 0.922980230000 1.407012370000 0.993912330000 1.000000000000 H10 H 0.863096920000 0.865939230000 1.103859790000 1.000000000000 H11 H 0.316113250000 1.130564140000 0.712805590000 1.000000000000 H12 H 0.645543810000 0.689112880000 1.024741900000 1.000000000000 H13 H 0.385272900000 0.914786690000 0.814043900000 1.000000000000 #END data_mol4_opt_29-QR-29-30-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 23.4086 _cell_length_b 7.8744 _cell_length_c 7.8991 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.397007720000 0.054458940000 0.854487670000 1.000000000000 C2 C 0.438295640000 -0.059497800000 0.921844440000 1.000000000000 C3 C 0.783411350000 0.151092630000 1.095085650000 1.000000000000 C4 C 0.412210470000 0.216290080000 0.810133320000 1.000000000000 C5 C 0.493760090000 -0.008711680000 0.943164110000 1.000000000000 C6 C 0.793352690000 0.315240160000 1.044443140000 1.000000000000 C7 C 0.713542810000 0.676578370000 0.862243730000 1.000000000000 C8 C 0.613748610000 0.714856040000 0.779498040000 1.000000000000 C9 C 0.757734620000 0.584383100000 0.925241440000 1.000000000000 C10 C 0.559458660000 0.659505320000 0.760967600000 1.000000000000 C11 C 0.727500880000 0.088020160000 1.077987160000 1.000000000000 C12 C 0.487553410000 0.437116930000 0.787293320000 1.000000000000 C13 C 0.568092360000 0.212701910000 0.919825030000 1.000000000000 C14 C 0.657513480000 0.606870760000 0.847309080000 1.000000000000 C15 C 0.748347310000 0.414236850000 0.978058980000 1.000000000000 C16 C 0.469591960000 0.273358060000 0.830607850000 1.000000000000 C17 C 0.511339730000 0.158862980000 0.898537160000 1.000000000000 C18 C 0.543895870000 0.490300750000 0.808343080000 1.000000000000 C19 C 0.586510910000 0.376129500000 0.877187610000 1.000000000000 C20 C 0.645356270000 0.438095980000 0.897245910000 1.000000000000 C21 C 0.692711540000 0.339454000000 0.965100520000 1.000000000000 N1 N 0.684530290000 0.176651550000 1.016564610000 1.000000000000 H1 H 0.353268310000 0.012070110000 0.838444880000 1.000000000000 H2 H 0.425468500000 -0.187214620000 0.956286240000 1.000000000000 H3 H 0.816999450000 0.071827850000 1.146592560000 1.000000000000 H4 H 0.380787310000 0.303467250000 0.758667870000 1.000000000000 H5 H 0.525350510000 -0.095320750000 0.994562170000 1.000000000000 H6 H 0.835566810000 0.371321150000 1.054519660000 1.000000000000 H7 H 0.720074440000 0.806694580000 0.821563610000 1.000000000000 H8 H 0.625484410000 0.843065450000 0.743346970000 1.000000000000 H9 H 0.800213980000 0.638319380000 0.936239090000 1.000000000000 H10 H 0.526676680000 0.742199860000 0.709692990000 1.000000000000 H11 H 0.717769540000 -0.041368560000 1.116690200000 1.000000000000 H12 H 0.456771660000 0.526151120000 0.735364190000 1.000000000000 H13 H 0.598714900000 0.124580900000 0.971225650000 1.000000000000 #END data_mol4_opt_14-QR-14-6093-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.6632 _cell_length_b 14.4206 _cell_length_c 11.8031 _cell_angle_alpha 90.0 _cell_angle_beta 101.9045 _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 0.896841810000 0.662286640000 0.484059110000 1.000000000000 C2 C 0.993712660000 0.635410430000 0.405997100000 1.000000000000 C3 C 0.696712290000 0.544122640000 -0.305092400000 1.000000000000 C4 C 0.738257600000 0.675384990000 0.445254190000 1.000000000000 C5 C 0.929523300000 0.622317460000 0.291062220000 1.000000000000 C6 C 0.536679860000 0.558472420000 -0.332911130000 1.000000000000 C7 C 0.213320470000 0.624559430000 -0.188005790000 1.000000000000 C8 C 0.205071570000 0.662578760000 0.012480940000 1.000000000000 C9 C 0.289024600000 0.599587420000 -0.273266190000 1.000000000000 C10 C 0.273447090000 0.674940870000 0.125160380000 1.000000000000 C11 C 0.772884460000 0.556136730000 -0.188732210000 1.000000000000 C12 C 0.506220680000 0.674613580000 0.281694860000 1.000000000000 C13 C 0.697375490000 0.622128840000 0.129427530000 1.000000000000 C14 C 0.295848970000 0.635862980000 -0.071075890000 1.000000000000 C15 C 0.454519170000 0.584266790000 -0.246216310000 1.000000000000 C16 C 0.667516610000 0.662330390000 0.326134110000 1.000000000000 C17 C 0.764797830000 0.635267660000 0.247149980000 1.000000000000 C18 C 0.439469430000 0.661464470000 0.164877540000 1.000000000000 C19 C 0.536363970000 0.634326030000 0.084019770000 1.000000000000 C20 C 0.460628560000 0.621425880000 -0.038363400000 1.000000000000 C21 C 0.541765560000 0.594855650000 -0.129828950000 1.000000000000 N1 N 0.700036900000 0.580083840000 -0.105657240000 1.000000000000 H1 H 0.949681540000 0.672337700000 0.574818140000 1.000000000000 H2 H 1.119108420000 0.625360590000 0.438299330000 1.000000000000 H3 H 0.763215030000 0.524323770000 -0.369560490000 1.000000000000 H4 H 0.664085000000 0.695868690000 0.504654850000 1.000000000000 H5 H 1.003110450000 0.601845020000 0.231292300000 1.000000000000 H6 H 0.471119030000 0.550371990000 -0.421193060000 1.000000000000 H7 H 0.087009970000 0.636564640000 -0.207417940000 1.000000000000 H8 H 0.079203690000 0.672716700000 -0.017448500000 1.000000000000 H9 H 0.225436210000 0.591158840000 -0.361982010000 1.000000000000 H10 H 0.203779750000 0.695213580000 0.187627810000 1.000000000000 H11 H 0.899609220000 0.545512530000 -0.162986730000 1.000000000000 H12 H 0.429983860000 0.694968690000 0.339769660000 1.000000000000 H13 H 0.772744040000 0.601884260000 0.071655840000 1.000000000000 #END data_mol4_opt_33-QR-33-293-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.6027 _cell_length_b 11.3806 _cell_length_c 5.1586 _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 0.931926990000 0.568850420000 0.641858270000 1.000000000000 C2 C 0.893394330000 0.595683710000 0.445076580000 1.000000000000 C3 C 0.749307810000 0.117899030000 -0.576181110000 1.000000000000 C4 C 0.949185020000 0.455710650000 0.678192710000 1.000000000000 C5 C 0.873084200000 0.508662620000 0.289572790000 1.000000000000 C6 C 0.770147260000 0.008688160000 -0.522286460000 1.000000000000 C7 C 0.867637620000 -0.128375640000 -0.068840800000 1.000000000000 C8 C 0.924303700000 -0.050074120000 0.279953150000 1.000000000000 C9 C 0.830686850000 -0.117619140000 -0.263020680000 1.000000000000 C10 C 0.943186180000 0.038513350000 0.429382770000 1.000000000000 C11 C 0.767839780000 0.212793950000 -0.425571590000 1.000000000000 C12 C 0.945107840000 0.245839600000 0.547865060000 1.000000000000 C13 C 0.869489570000 0.299468700000 0.163104070000 1.000000000000 C14 C 0.885207610000 -0.029354640000 0.078615120000 1.000000000000 C15 C 0.808714400000 -0.005352720000 -0.322074960000 1.000000000000 C16 C 0.928885180000 0.362948840000 0.519705640000 1.000000000000 C17 C 0.890015000000 0.389640550000 0.321160610000 1.000000000000 C18 C 0.924742110000 0.156478160000 0.390714310000 1.000000000000 C19 C 0.885355010000 0.182097510000 0.189715460000 1.000000000000 C20 C 0.864999540000 0.084893520000 0.029147460000 1.000000000000 C21 C 0.825307420000 0.096331840000 -0.178634780000 1.000000000000 N1 N 0.803765940000 0.202942680000 -0.237576860000 1.000000000000 H1 H 0.947589830000 0.638887050000 0.763227640000 1.000000000000 H2 H 0.880190950000 0.685816140000 0.419138990000 1.000000000000 H3 H 0.719652980000 0.131628420000 -0.728400550000 1.000000000000 H4 H 0.978595320000 0.435017760000 0.828169920000 1.000000000000 H5 H 0.843673930000 0.528842690000 0.139353080000 1.000000000000 H6 H 0.757449190000 -0.068066540000 -0.631465100000 1.000000000000 H7 H 0.884720740000 -0.213569990000 -0.021462280000 1.000000000000 H8 H 0.938372160000 -0.139403180000 0.309322410000 1.000000000000 H9 H 0.817520560000 -0.193348640000 -0.374212700000 1.000000000000 H10 H 0.972710200000 0.021903210000 0.581231920000 1.000000000000 H11 H 0.752344380000 0.300805950000 -0.461759200000 1.000000000000 H12 H 0.974563080000 0.223370950000 0.696570520000 1.000000000000 H13 H 0.840288470000 0.321546730000 0.015351850000 1.000000000000 #END data_mol4_opt_15-QR-15-8799-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 30.0587 _cell_length_b 4.3235 _cell_length_c 27.7128 _cell_angle_alpha 90.0 _cell_angle_beta 52.735 _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 0.292032140000 1.139496340000 0.304059120000 1.000000000000 C2 C 0.243884680000 1.280436250000 0.315125130000 1.000000000000 C3 C -0.085096620000 1.101342980000 0.629029580000 1.000000000000 C4 C 0.287217810000 0.952141630000 0.346813440000 1.000000000000 C5 C 0.192123790000 1.230456240000 0.368687830000 1.000000000000 C6 C -0.084460610000 0.907233370000 0.667815470000 1.000000000000 C7 C 0.017745040000 0.462205910000 0.672657250000 1.000000000000 C8 C 0.119110390000 0.399261130000 0.600842300000 1.000000000000 C9 C -0.031950010000 0.579806350000 0.690285040000 1.000000000000 C10 C 0.169397540000 0.455521110000 0.547398820000 1.000000000000 C11 C -0.033689460000 1.166281720000 0.572829050000 1.000000000000 C12 C 0.226540870000 0.705525760000 0.448356180000 1.000000000000 C13 C 0.132466620000 0.983656760000 0.469594270000 1.000000000000 C14 C 0.068849790000 0.534904920000 0.615102580000 1.000000000000 C15 C -0.033503600000 0.780639050000 0.650767190000 1.000000000000 C16 C 0.233956920000 0.895042240000 0.403080580000 1.000000000000 C17 C 0.185316160000 1.036812880000 0.414417760000 1.000000000000 C18 C 0.174064750000 0.652770880000 0.503060590000 1.000000000000 C19 C 0.124564660000 0.795026400000 0.515201300000 1.000000000000 C20 C 0.070152200000 0.732817260000 0.573587360000 1.000000000000 C21 C 0.016890360000 0.859331600000 0.592558320000 1.000000000000 N1 N 0.014592290000 1.052260360000 0.555428730000 1.000000000000 H1 H 0.332703860000 1.181616350000 0.261372430000 1.000000000000 H2 H 0.248505390000 1.428175420000 0.280728700000 1.000000000000 H3 H -0.123474130000 1.202372610000 0.640749320000 1.000000000000 H4 H 0.323892340000 0.844265700000 0.338469800000 1.000000000000 H5 H 0.155319020000 1.337709720000 0.377272950000 1.000000000000 H6 H -0.122740300000 0.848334470000 0.711859040000 1.000000000000 H7 H 0.019566890000 0.308782550000 0.702386400000 1.000000000000 H8 H 0.115640120000 0.249428570000 0.634365460000 1.000000000000 H9 H -0.070628950000 0.523486560000 0.734132780000 1.000000000000 H10 H 0.207153400000 0.352018970000 0.537077810000 1.000000000000 H11 H -0.032317120000 1.319130270000 0.540768720000 1.000000000000 H12 H 0.262710640000 0.595108680000 0.440836400000 1.000000000000 H13 H 0.096517680000 1.092791470000 0.477147170000 1.000000000000 #END data_mol4_opt_14-QR-14-617-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.4697 _cell_length_b 12.7411 _cell_length_c 21.701 _cell_angle_alpha 90.0 _cell_angle_beta 45.1173 _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 0.066746240000 0.938658290000 0.629891700000 1.000000000000 C2 C -0.044557650000 0.862170310000 0.617672840000 1.000000000000 C3 C 0.652861590000 0.320041880000 0.313526100000 1.000000000000 C4 C 0.311622600000 0.927896160000 0.589676540000 1.000000000000 C5 C 0.091878590000 0.776820300000 0.565535480000 1.000000000000 C6 C 0.896205420000 0.318773080000 0.276319330000 1.000000000000 C7 C 1.312362270000 0.480433620000 0.273678460000 1.000000000000 C8 C 1.249042570000 0.645236440000 0.344618810000 1.000000000000 C9 C 1.234230980000 0.400678190000 0.255757150000 1.000000000000 C10 C 1.107261830000 0.728116510000 0.396798450000 1.000000000000 C11 C 0.498391670000 0.404909500000 0.368299240000 1.000000000000 C12 C 0.710152200000 0.825039360000 0.492139870000 1.000000000000 C13 C 0.489737030000 0.675476000000 0.468833770000 1.000000000000 C14 C 1.148449400000 0.564929040000 0.329705190000 1.000000000000 C15 C 0.983310840000 0.400643810000 0.293491820000 1.000000000000 C16 C 0.459158910000 0.840002290000 0.534926680000 1.000000000000 C17 C 0.347587040000 0.762694770000 0.522469860000 1.000000000000 C18 C 0.851034450000 0.738502760000 0.438873040000 1.000000000000 C19 C 0.740615160000 0.659640220000 0.425840660000 1.000000000000 C20 C 0.896569590000 0.569699950000 0.369176290000 1.000000000000 C21 C 0.812756420000 0.484077880000 0.350093920000 1.000000000000 N1 N 0.573326840000 0.482592160000 0.385713210000 1.000000000000 H1 H -0.044110320000 1.005775950000 0.671408420000 1.000000000000 H2 H -0.238798750000 0.871998630000 0.650062070000 1.000000000000 H3 H 0.580199680000 0.258422550000 0.301704390000 1.000000000000 H4 H 0.396999120000 0.986168750000 0.598878870000 1.000000000000 H5 H 0.007488640000 0.718321840000 0.556106580000 1.000000000000 H6 H 1.024672560000 0.255401860000 0.233495280000 1.000000000000 H7 H 1.503365720000 0.481437610000 0.245385980000 1.000000000000 H8 H 1.443287650000 0.637549420000 0.312702160000 1.000000000000 H9 H 1.359994710000 0.336691120000 0.213105530000 1.000000000000 H10 H 1.185046610000 0.788368320000 0.407701980000 1.000000000000 H11 H 0.304271800000 0.408930670000 0.399142480000 1.000000000000 H12 H 0.799099960000 0.882552670000 0.500412720000 1.000000000000 H13 H 0.401965130000 0.618344220000 0.460484780000 1.000000000000 #END data_mol4_opt_4-QR-4-1986-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.2074 _cell_length_b 5.4164 _cell_length_c 11.876 _cell_angle_alpha 90.0 _cell_angle_beta 127.449 _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 0.688151480000 0.992363530000 0.691239070000 1.000000000000 C2 C 0.768601380000 0.825049730000 0.698007380000 1.000000000000 C3 C 0.979685950000 0.832726210000 0.176788180000 1.000000000000 C4 C 0.636361700000 1.176776020000 0.592012940000 1.000000000000 C5 C 0.795242380000 0.846410550000 0.605352030000 1.000000000000 C6 C 0.921290470000 1.022949330000 0.081758020000 1.000000000000 C7 C 0.706678200000 1.514920350000 -0.004043640000 1.000000000000 C8 C 0.606690190000 1.632844130000 0.097734420000 1.000000000000 C9 C 0.781562310000 1.372209000000 -0.011097310000 1.000000000000 C10 C 0.583148710000 1.605305060000 0.191480060000 1.000000000000 C11 C 0.957816780000 0.797006540000 0.276319840000 1.000000000000 C12 C 0.611710000000 1.388978960000 0.390208850000 1.000000000000 C13 C 0.769769200000 1.060218950000 0.404706850000 1.000000000000 C14 C 0.687355720000 1.471274090000 0.098941160000 1.000000000000 C15 C 0.842659350000 1.174241840000 0.086117100000 1.000000000000 C16 C 0.662084600000 1.204320250000 0.493870030000 1.000000000000 C17 C 0.743185400000 1.036054900000 0.500388320000 1.000000000000 C18 C 0.638091720000 1.412573930000 0.295253970000 1.000000000000 C19 C 0.720078160000 1.244252300000 0.300794540000 1.000000000000 C20 C 0.745234970000 1.276751730000 0.198558140000 1.000000000000 C21 C 0.825684290000 1.124176970000 0.191146540000 1.000000000000 N1 N 0.885067990000 0.934332880000 0.283399970000 1.000000000000 H1 H 0.668060840000 0.972685010000 0.765461440000 1.000000000000 H2 H 0.808781400000 0.680114790000 0.777330370000 1.000000000000 H3 H 1.040610820000 0.713374710000 0.176298110000 1.000000000000 H4 H 0.574921200000 1.304633550000 0.586610290000 1.000000000000 H5 H 0.856603510000 0.719122200000 0.610273260000 1.000000000000 H6 H 0.934447770000 1.060146680000 0.002407150000 1.000000000000 H7 H 0.659515000000 1.666845820000 -0.077511190000 1.000000000000 H8 H 0.564868230000 1.778830510000 0.019051350000 1.000000000000 H9 H 0.795806800000 1.406629940000 -0.089694570000 1.000000000000 H10 H 0.522092350000 1.728567690000 0.189747840000 1.000000000000 H11 H 1.002310960000 0.648471490000 0.353583600000 1.000000000000 H12 H 0.549884330000 1.518498940000 0.382944600000 1.000000000000 H13 H 0.831023470000 0.931870670000 0.411648060000 1.000000000000 #END data_mol4_opt_14-QR-14-5042-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.6032 _cell_length_b 6.2157 _cell_length_c 16.8083 _cell_angle_alpha 90.0 _cell_angle_beta 107.6963 _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 0.540062310000 0.571645980000 0.659064040000 1.000000000000 C2 C 0.581945770000 0.629870740000 0.744241020000 1.000000000000 C3 C 0.930410640000 1.700232640000 0.922970920000 1.000000000000 C4 C 0.555505880000 0.694760070000 0.596850170000 1.000000000000 C5 C 0.638225240000 0.809814460000 0.765053720000 1.000000000000 C6 C 0.941172280000 1.808573500000 0.855191560000 1.000000000000 C7 C 0.861694950000 1.763573910000 0.625066210000 1.000000000000 C8 C 0.760586150000 1.504231540000 0.528017770000 1.000000000000 C9 C 0.906168850000 1.841439730000 0.702733490000 1.000000000000 C10 C 0.705347130000 1.325574500000 0.510308050000 1.000000000000 C11 C 0.873548630000 1.513163440000 0.907506810000 1.000000000000 C12 C 0.632069670000 1.014762790000 0.555353700000 1.000000000000 C13 C 0.713620520000 1.127568260000 0.722552450000 1.000000000000 C14 C 0.804713480000 1.572859510000 0.612553380000 1.000000000000 C15 C 0.896056080000 1.731482140000 0.773666170000 1.000000000000 C16 C 0.613747410000 0.883150180000 0.616295880000 1.000000000000 C17 C 0.656072390000 0.942436230000 0.702097950000 1.000000000000 C18 C 0.689263920000 1.198304650000 0.575752670000 1.000000000000 C19 C 0.732318710000 1.260458790000 0.662168300000 1.000000000000 C20 C 0.791964720000 1.455529780000 0.680568580000 1.000000000000 C21 C 0.839480330000 1.539319200000 0.763793600000 1.000000000000 N1 N 0.830485220000 1.436592980000 0.832365150000 1.000000000000 H1 H 0.495688340000 0.428558810000 0.643720960000 1.000000000000 H2 H 0.568911570000 0.530407530000 0.792682690000 1.000000000000 H3 H 0.964032150000 1.755175470000 0.986309250000 1.000000000000 H4 H 0.523647330000 0.650635820000 0.531810080000 1.000000000000 H5 H 0.670250320000 0.854694640000 0.829967590000 1.000000000000 H6 H 0.984092470000 1.954062490000 0.862989420000 1.000000000000 H7 H 0.868714700000 1.845968250000 0.570334330000 1.000000000000 H8 H 0.772791790000 1.600362140000 0.478347610000 1.000000000000 H9 H 0.949354740000 1.986604170000 0.711728740000 1.000000000000 H10 H 0.672246630000 1.275162000000 0.446179140000 1.000000000000 H11 H 0.863106890000 1.422551090000 0.959443090000 1.000000000000 H12 H 0.600961410000 0.973161710000 0.489923510000 1.000000000000 H13 H 0.744605740000 1.169107260000 0.787418190000 1.000000000000 #END