data_mol4b_opt_4-QR-4-5209-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1254 _cell_length_b 5.3965 _cell_length_c 29.3341 _cell_angle_alpha 90.0 _cell_angle_beta 114.4816 _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 0.527499420000 0.117521280000 0.555467520000 1.000000000000 C2 C 0.248559490000 -0.219694140000 0.571153610000 1.000000000000 C3 C 0.366452510000 -0.152924780000 0.623321580000 1.000000000000 C4 C 0.384317720000 -0.232569700000 0.701039610000 1.000000000000 C5 C 0.398835390000 -0.314989750000 0.778121940000 1.000000000000 C6 C 0.304338910000 -0.463782910000 0.810314010000 1.000000000000 C7 C 0.419262220000 -0.396824510000 0.860042330000 1.000000000000 C8 C 0.343244930000 -0.530257020000 0.896629290000 1.000000000000 C9 C 0.472490800000 -0.444913940000 0.944533050000 1.000000000000 C10 C 0.751430910000 -0.107698390000 0.928846980000 1.000000000000 C11 C 0.633538080000 -0.174467930000 0.876679040000 1.000000000000 C12 C 0.615672670000 -0.094822840000 0.798960980000 1.000000000000 C13 C 0.601155180000 -0.012402660000 0.721878660000 1.000000000000 C14 C 0.695651490000 0.136390360000 0.689686560000 1.000000000000 C15 C 0.580728170000 0.069431970000 0.639958250000 1.000000000000 C16 C 0.656745490000 0.202864240000 0.603371280000 1.000000000000 N1 N 0.322896790000 -0.093746060000 0.538997830000 1.000000000000 N2 N 0.272709710000 -0.296999530000 0.652331180000 1.000000000000 N3 N 0.287836470000 -0.379580330000 0.729963360000 1.000000000000 N4 N 0.677093610000 -0.233646470000 0.961002760000 1.000000000000 N5 N 0.727280680000 -0.030393000000 0.847669400000 1.000000000000 N6 N 0.712153930000 0.052187790000 0.770037230000 1.000000000000 H1 H 0.580941260000 0.214823900000 0.526974870000 1.000000000000 H2 H 0.087668890000 -0.386329800000 0.558622120000 1.000000000000 H3 H 0.143205240000 -0.627205210000 0.794876910000 1.000000000000 H4 H 0.183913080000 -0.697606360000 0.885906080000 1.000000000000 H5 H 0.419048960000 -0.542216570000 0.973025700000 1.000000000000 H6 H 0.912321710000 0.058937090000 0.941378500000 1.000000000000 H7 H 0.856785170000 0.299812730000 0.705123630000 1.000000000000 H8 H 0.816077150000 0.370213700000 0.614094500000 1.000000000000 #END data_mol4b_opt_33-QR-33-466-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 54.8781 _cell_length_b 4.0221 _cell_length_c 5.4363 _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 0.972744780000 0.632815500000 0.690479300000 1.000000000000 C2 C 0.964778520000 0.950691980000 1.032678030000 1.000000000000 C3 C 0.939016350000 0.963453480000 0.977511170000 1.000000000000 C4 C 0.900522810000 1.139840680000 1.075298220000 1.000000000000 C5 C 0.862337750000 1.317730790000 1.175851770000 1.000000000000 C6 C 0.846321820000 1.492577730000 1.332643540000 1.000000000000 C7 C 0.821757970000 1.501700380000 1.276980490000 1.000000000000 C8 C 0.803577250000 1.669058490000 1.419361350000 1.000000000000 C9 C 0.779932110000 1.659599080000 1.344677100000 1.000000000000 C10 C 0.787898360000 1.341722530000 1.002478210000 1.000000000000 C11 C 0.813660510000 1.328961340000 1.057645050000 1.000000000000 C12 C 0.852154060000 1.152573830000 0.959858020000 1.000000000000 C13 C 0.890339120000 0.974683650000 0.859304320000 1.000000000000 C14 C 0.906355060000 0.799836780000 0.702512700000 1.000000000000 C15 C 0.930918900000 0.790714130000 0.758175760000 1.000000000000 C16 C 0.949099630000 0.623356320000 0.615794970000 1.000000000000 N1 N 0.980760160000 0.795939310000 0.898901450000 1.000000000000 N2 N 0.924582250000 1.129869030000 1.128698770000 1.000000000000 N3 N 0.886128050000 1.308698610000 1.229453340000 1.000000000000 N4 N 0.771916710000 1.496475200000 1.136254790000 1.000000000000 N5 N 0.828094630000 1.162545480000 0.906457480000 1.000000000000 N6 N 0.866548840000 0.983715900000 0.805702910000 1.000000000000 H1 H 0.986900550000 0.508313390000 0.586196280000 1.000000000000 H2 H 0.970872890000 1.079971890000 1.197195560000 1.000000000000 H3 H 0.853860480000 1.615133150000 1.493122060000 1.000000000000 H4 H 0.808779930000 1.801490770000 1.584915330000 1.000000000000 H5 H 0.765776320000 1.784101200000 1.448960120000 1.000000000000 H6 H 0.781803970000 1.212442940000 0.837960660000 1.000000000000 H7 H 0.898816410000 0.677281260000 0.542034120000 1.000000000000 H8 H 0.943896940000 0.490923820000 0.450241070000 1.000000000000 #END data_mol4b_opt_19-QR-19-3003-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.9966 _cell_length_b 55.1272 _cell_length_c 5.4625 _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 0.381121830000 0.527274390000 0.265959440000 1.000000000000 C2 C 0.694465180000 0.534913770000 0.610432430000 1.000000000000 C3 C 0.694152380000 0.560748350000 0.564471400000 1.000000000000 C4 C 0.850757280000 0.599174420000 0.675725870000 1.000000000000 C5 C 1.009017730000 0.637288590000 0.789632450000 1.000000000000 C6 C 1.175475450000 0.653163580000 0.951842600000 1.000000000000 C7 C 1.172134040000 0.677798430000 0.904960430000 1.000000000000 C8 C 1.330017550000 0.695853740000 1.053548730000 1.000000000000 C9 C 1.308590180000 0.719588290000 0.987351470000 1.000000000000 C10 C 0.995246740000 0.711948930000 0.642878320000 1.000000000000 C11 C 0.995559840000 0.686114360000 0.688839320000 1.000000000000 C12 C 0.838954630000 0.647688270000 0.577584880000 1.000000000000 C13 C 0.680694100000 0.609574100000 0.463678150000 1.000000000000 C14 C 0.514236460000 0.593699100000 0.301468150000 1.000000000000 C15 C 0.517577870000 0.569064260000 0.348350320000 1.000000000000 C16 C 0.359694680000 0.551008940000 0.199762080000 1.000000000000 N1 N 0.548052250000 0.519050440000 0.471212500000 1.000000000000 N2 N 0.852994930000 0.575046380000 0.720527380000 1.000000000000 N3 N 1.012057930000 0.613430050000 0.834730450000 1.000000000000 N4 N 1.141659660000 0.727812240000 0.782098230000 1.000000000000 N5 N 0.836716970000 0.671816320000 0.532783380000 1.000000000000 N6 N 0.677653990000 0.633432650000 0.418580300000 1.000000000000 H1 H 0.263988140000 0.513210010000 0.156833000000 1.000000000000 H2 H 0.826630960000 0.528654840000 0.772530620000 1.000000000000 H3 H 1.301660710000 0.645463860000 1.109398020000 1.000000000000 H4 H 1.464879910000 0.690486520000 1.216997910000 1.000000000000 H5 H 1.425723860000 0.733652660000 1.096477900000 1.000000000000 H6 H 0.863081250000 0.718207860000 0.480780110000 1.000000000000 H7 H 0.388051120000 0.601398800000 0.143912670000 1.000000000000 H8 H 0.224832080000 0.556376150000 0.036312990000 1.000000000000 #END data_mol4b_opt_29-QR-29-239-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 54.8963 _cell_length_b 3.9411 _cell_length_c 5.5285 _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 0.027319860000 0.364358830000 0.240004030000 1.000000000000 C2 C 0.035126970000 0.054284210000 0.583642310000 1.000000000000 C3 C 0.061002100000 0.047954060000 0.534754490000 1.000000000000 C4 C 0.099566800000 -0.115904220000 0.641668840000 1.000000000000 C5 C 0.137820210000 -0.281304650000 0.751268240000 1.000000000000 C6 C 0.153803010000 -0.449060020000 0.911695360000 1.000000000000 C7 C 0.178475590000 -0.452092640000 0.862016870000 1.000000000000 C8 C 0.196637930000 -0.611976550000 1.008574030000 1.000000000000 C9 C 0.220399480000 -0.597000350000 0.939683620000 1.000000000000 C10 C 0.212592390000 -0.286925650000 0.596045180000 1.000000000000 C11 C 0.186717260000 -0.280595830000 0.644932990000 1.000000000000 C12 C 0.148152570000 -0.116737240000 0.538018650000 1.000000000000 C13 C 0.109899160000 0.048663270000 0.428419110000 1.000000000000 C14 C 0.093916330000 0.216418560000 0.267992130000 1.000000000000 C15 C 0.069243760000 0.219451200000 0.317670610000 1.000000000000 C16 C 0.051081410000 0.379334800000 0.171113550000 1.000000000000 N1 N 0.019165960000 0.202329420000 0.446204710000 1.000000000000 N2 N 0.075401370000 -0.111914490000 0.689208230000 1.000000000000 N3 N 0.113924900000 -0.278177140000 0.799075450000 1.000000000000 N4 N 0.228553410000 -0.434970870000 0.733482790000 1.000000000000 N5 N 0.172318000000 -0.120726970000 0.490479260000 1.000000000000 N6 N 0.133794470000 0.045535690000 0.380612050000 1.000000000000 H1 H 0.013174940000 0.483146680000 0.132461170000 1.000000000000 H2 H 0.028923950000 -0.074065090000 0.746461720000 1.000000000000 H3 H 0.146153620000 -0.571165220000 1.070137750000 1.000000000000 H4 H 0.191329160000 -0.743210670000 1.172645560000 1.000000000000 H5 H 0.234544410000 -0.715788200000 1.047226480000 1.000000000000 H6 H 0.218795420000 -0.158576680000 0.433225760000 1.000000000000 H7 H 0.101565740000 0.338523870000 0.109549680000 1.000000000000 H8 H 0.056390190000 0.510569140000 0.007042090000 1.000000000000 #END data_mol4b_opt_4-QR-4-4615-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.8746 _cell_length_b 28.015 _cell_length_c 5.5674 _cell_angle_alpha 90.0 _cell_angle_beta 145.6044 _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 0.641771390000 0.403176050000 0.773430620000 1.000000000000 C2 C 0.333123470000 0.419568120000 0.116323510000 1.000000000000 C3 C 0.353242020000 0.470465340000 0.177816020000 1.000000000000 C4 C 0.225517860000 0.546841040000 -0.069299660000 1.000000000000 C5 C 0.095897260000 0.622608640000 -0.320918250000 1.000000000000 C6 C -0.059005930000 0.654597330000 -0.642247070000 1.000000000000 C7 C -0.036758540000 0.703116530000 -0.577457830000 1.000000000000 C8 C -0.181383900000 0.739364050000 -0.875201930000 1.000000000000 C9 C -0.141678730000 0.786032920000 -0.773332850000 1.000000000000 C10 C 0.166969290000 0.769640870000 -0.116225510000 1.000000000000 C11 C 0.146850420000 0.718743670000 -0.177718310000 1.000000000000 C12 C 0.274574910000 0.642367950000 0.069397670000 1.000000000000 C13 C 0.404195570000 0.566600360000 0.321016500000 1.000000000000 C14 C 0.559098700000 0.534611660000 0.642345100000 1.000000000000 C15 C 0.536851300000 0.486092460000 0.577555850000 1.000000000000 C16 C 0.681476330000 0.449844920000 0.875299560000 1.000000000000 N1 N 0.467918880000 0.387687820000 0.394386230000 1.000000000000 N2 N 0.204768360000 0.499315360000 -0.130589660000 1.000000000000 N3 N 0.074545870000 0.575617810000 -0.383164100000 1.000000000000 N4 N 0.032173880000 0.801521160000 -0.394288210000 1.000000000000 N5 N 0.295324400000 0.689893630000 0.130687680000 1.000000000000 N6 N 0.425546890000 0.613591170000 0.383262110000 1.000000000000 H1 H 0.748554450000 0.374965930000 0.992818770000 1.000000000000 H2 H 0.195671360000 0.407802440000 -0.183222470000 1.000000000000 H3 H -0.191565130000 0.639968280000 -0.932056170000 1.000000000000 H4 H -0.320862220000 0.729367260000 -1.178309180000 1.000000000000 H5 H -0.248461790000 0.814243040000 -0.992721000000 1.000000000000 H6 H 0.304421100000 0.781406580000 0.183320170000 1.000000000000 H7 H 0.691657970000 0.549240680000 0.932154330000 1.000000000000 H8 H 0.820954890000 0.459841710000 1.178406960000 1.000000000000 #END data_mol4b_opt_14-QR-14-1440-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.1431 _cell_length_b 5.3878 _cell_length_c 54.6943 _cell_angle_alpha 90.0 _cell_angle_beta 98.91460000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.581927060000 0.971350850000 0.222653610000 1.000000000000 C2 C 0.891839380000 0.634629520000 0.214930140000 1.000000000000 C3 C 0.879912340000 0.704168940000 0.189267880000 1.000000000000 C4 C 1.019465050000 0.628481040000 0.151033710000 1.000000000000 C5 C 1.161068830000 0.549982500000 0.113112410000 1.000000000000 C6 C 1.320481960000 0.402718600000 0.097272850000 1.000000000000 C7 C 1.306576550000 0.472320910000 0.072811190000 1.000000000000 C8 C 1.456461810000 0.340660240000 0.054809920000 1.000000000000 C9 C 1.424579750000 0.428569830000 0.031245980000 1.000000000000 C10 C 1.114667290000 0.765291290000 0.038969430000 1.000000000000 C11 C 1.126594210000 0.695751700000 0.064631670000 1.000000000000 C12 C 0.987041610000 0.771439790000 0.102865860000 1.000000000000 C13 C 0.845437710000 0.849938450000 0.140787150000 1.000000000000 C14 C 0.686024710000 0.997202220000 0.156626720000 1.000000000000 C15 C 0.699930100000 0.927599920000 0.181088390000 1.000000000000 C16 C 0.550044800000 1.059260320000 0.199089660000 1.000000000000 N1 N 0.752601950000 0.759028660000 0.230751490000 1.000000000000 N2 N 1.032129730000 0.561462630000 0.174993770000 1.000000000000 N3 N 1.174239370000 0.482831650000 0.136801840000 1.000000000000 N4 N 1.253904720000 0.640892140000 0.023148100000 1.000000000000 N5 N 0.974376930000 0.838458170000 0.078905820000 1.000000000000 N6 N 0.832267280000 0.917089170000 0.117097750000 1.000000000000 H1 H 0.470943060000 1.067267300000 0.236672160000 1.000000000000 H2 H 1.026900280000 0.467185710000 0.221091570000 1.000000000000 H3 H 1.449901640000 0.238340250000 0.104863500000 1.000000000000 H4 H 1.593629730000 0.172595780000 0.060081640000 1.000000000000 H5 H 1.535563750000 0.332653390000 0.017227420000 1.000000000000 H6 H 0.979606260000 0.932734940000 0.032807980000 1.000000000000 H7 H 0.556604960000 1.161580630000 0.149036110000 1.000000000000 H8 H 0.412877080000 1.227324900000 0.193817940000 1.000000000000 #END data_mol4b_opt_4-QR-4-1888-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.4677 _cell_length_b 3.9979 _cell_length_c 27.6536 _cell_angle_alpha 90.0 _cell_angle_beta 90.4157 _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 0.549843170000 0.178258860000 0.558697280000 1.000000000000 C2 C 0.898918020000 0.484043780000 0.573163930000 1.000000000000 C3 C 0.878122840000 0.441070310000 0.624895700000 1.000000000000 C4 C 1.025384640000 0.536759840000 0.701421620000 1.000000000000 C5 C 1.174978610000 0.634650920000 0.777314980000 1.000000000000 C6 C 1.351142540000 0.777584250000 0.808660510000 1.000000000000 C7 C 1.328282790000 0.733522840000 0.857990710000 1.000000000000 C8 C 1.493026090000 0.864144140000 0.893724440000 1.000000000000 C9 C 1.450139540000 0.803186480000 0.941304050000 1.000000000000 C10 C 1.101064540000 0.497401470000 0.926837410000 1.000000000000 C11 C 1.121859710000 0.540375220000 0.875105680000 1.000000000000 C12 C 0.974597910000 0.444685400000 0.798579730000 1.000000000000 C13 C 0.825003810000 0.346794220000 0.722686400000 1.000000000000 C14 C 0.648840020000 0.203860990000 0.691340830000 1.000000000000 C15 C 0.671699770000 0.247922400000 0.642010640000 1.000000000000 C16 C 0.506956540000 0.117301420000 0.606276880000 1.000000000000 N1 N 0.745573450000 0.361461660000 0.541786690000 1.000000000000 N2 N 1.046666940000 0.578864460000 0.653107850000 1.000000000000 N3 N 1.196813420000 0.677123080000 0.729541210000 1.000000000000 N4 N 1.254409120000 0.619983580000 0.958214660000 1.000000000000 N5 N 0.953315620000 0.402580780000 0.846893490000 1.000000000000 N6 N 0.803169140000 0.304322160000 0.770460140000 1.000000000000 H1 H 0.428079990000 0.082454390000 0.530847760000 1.000000000000 H2 H 1.053722180000 0.628677220000 0.560279730000 1.000000000000 H3 H 1.500056180000 0.918514370000 0.792911510000 1.000000000000 H4 H 1.650026190000 1.010042150000 0.882621360000 1.000000000000 H5 H 1.571902730000 0.898990960000 0.969153580000 1.000000000000 H6 H 0.946260370000 0.352768310000 0.939721650000 1.000000000000 H7 H 0.499926300000 0.062930820000 0.707089810000 1.000000000000 H8 H 0.349956510000 -0.028596810000 0.617379980000 1.000000000000 #END data_mol4b_opt_9-QR-9-1366-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8284 _cell_length_b 55.8262 _cell_length_c 6.7155 _cell_angle_alpha 90.0 _cell_angle_beta 57.393600000000006 _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 0.262591520000 0.529411840000 0.355338190000 1.000000000000 C2 C 0.218206300000 0.537452590000 0.704079930000 1.000000000000 C3 C 0.234479010000 0.563022940000 0.665501790000 1.000000000000 C4 C 0.233845720000 0.601295800000 0.788775900000 1.000000000000 C5 C 0.232544980000 0.639261930000 0.914616210000 1.000000000000 C6 C 0.216311830000 0.655229300000 1.082469180000 1.000000000000 C7 C 0.231882770000 0.679606420000 1.042591250000 1.000000000000 C8 C 0.218342570000 0.697718670000 1.197387760000 1.000000000000 C9 C 0.236431800000 0.721177660000 1.137826010000 1.000000000000 C10 C 0.280817090000 0.713136930000 0.789084110000 1.000000000000 C11 C 0.264544660000 0.687566600000 0.827662250000 1.000000000000 C12 C 0.265177670000 0.649293720000 0.704388140000 1.000000000000 C13 C 0.266478480000 0.611327580000 0.578547690000 1.000000000000 C14 C 0.282711550000 0.595360210000 0.410694870000 1.000000000000 C15 C 0.267140610000 0.570983090000 0.450572800000 1.000000000000 C16 C 0.280681050000 0.552870840000 0.295776370000 1.000000000000 N1 N 0.231187800000 0.521527120000 0.559349760000 1.000000000000 N2 N 0.218690920000 0.577418420000 0.826707930000 1.000000000000 N3 N 0.217578990000 0.615652920000 0.952932480000 1.000000000000 N4 N 0.267835580000 0.729062390000 0.933814280000 1.000000000000 N5 N 0.280332460000 0.673171090000 0.666456110000 1.000000000000 N6 N 0.281444380000 0.634936600000 0.540231580000 1.000000000000 H1 H 0.272287310000 0.515312230000 0.241417180000 1.000000000000 H2 H 0.193464700000 0.531459570000 0.865265960000 1.000000000000 H3 H 0.191859870000 0.647801740000 1.238670190000 1.000000000000 H4 H 0.193894210000 0.692612810000 1.360203380000 1.000000000000 H5 H 0.226736020000 0.735277270000 1.251747010000 1.000000000000 H6 H 0.305559000000 0.719129950000 0.627898080000 1.000000000000 H7 H 0.307163480000 0.602787760000 0.254493790000 1.000000000000 H8 H 0.305129110000 0.557976690000 0.132960810000 1.000000000000 #END data_mol4b_opt_33-QR-33-1849-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 55.9079 _cell_length_b 5.4625 _cell_length_c 3.9663 _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 0.720559310000 0.176953130000 0.115062960000 1.000000000000 C2 C 0.712821000000 0.524445540000 -0.193327360000 1.000000000000 C3 C 0.687252810000 0.488910750000 -0.167728300000 1.000000000000 C4 C 0.649134610000 0.615641020000 -0.287988080000 1.000000000000 C5 C 0.611324980000 0.744897040000 -0.410222540000 1.000000000000 C6 C 0.595519490000 0.913480070000 -0.562484480000 1.000000000000 C7 C 0.571142030000 0.876540230000 -0.535007640000 1.000000000000 C8 C 0.553183620000 1.032383040000 -0.676492510000 1.000000000000 C9 C 0.529706490000 0.975768630000 -0.631664560000 1.000000000000 C10 C 0.537444790000 0.628276080000 -0.323274140000 1.000000000000 C11 C 0.563012970000 0.663810860000 -0.348873500000 1.000000000000 C12 C 0.601131180000 0.537080590000 -0.228613410000 1.000000000000 C13 C 0.638940800000 0.407824430000 -0.106378880000 1.000000000000 C14 C 0.654746310000 0.239241550000 0.045882960000 1.000000000000 C15 C 0.679123760000 0.276181390000 0.018406140000 1.000000000000 C16 C 0.697082170000 0.120338650000 0.159890710000 1.000000000000 N1 N 0.728604020000 0.378853300000 -0.061260520000 1.000000000000 N2 N 0.673011410000 0.650704900000 -0.313856480000 1.000000000000 N3 N 0.634934040000 0.780366120000 -0.436635810000 1.000000000000 N4 N 0.521661770000 0.773868320000 -0.455340980000 1.000000000000 N5 N 0.577254380000 0.502016730000 -0.202745020000 1.000000000000 N6 N 0.615331750000 0.372355500000 -0.079965700000 1.000000000000 H1 H 0.734544620000 0.062174580000 0.219375820000 1.000000000000 H2 H 0.718940750000 0.683990880000 -0.332683180000 1.000000000000 H3 H 0.603067590000 1.067902600000 -0.697221020000 1.000000000000 H4 H 0.558418720000 1.193638830000 -0.817693540000 1.000000000000 H5 H 0.515721170000 1.090547190000 -0.735977420000 1.000000000000 H6 H 0.531325030000 0.468730730000 -0.183918630000 1.000000000000 H7 H 0.647198220000 0.084818950000 0.180619590000 1.000000000000 H8 H 0.691847090000 -0.040917070000 0.301091940000 1.000000000000 #END data_mol4b_opt_5-QR-5-6443-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.2952 _cell_length_b 6.6904 _cell_length_c 40.3766 _cell_angle_alpha 90.0 _cell_angle_beta 32.8867 _cell_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 0.360933770000 0.618243910000 0.941758690000 1.000000000000 C2 C 0.411385180000 0.955619560000 0.923793080000 1.000000000000 C3 C 0.507208560000 0.923688570000 0.873489110000 1.000000000000 C4 C 0.660710010000 1.050122020000 0.797134790000 1.000000000000 C5 C 0.813046220000 1.178917230000 0.721390010000 1.000000000000 C6 C 0.883642940000 1.343747390000 0.688842270000 1.000000000000 C7 C 0.974551650000 1.310229370000 0.640941430000 1.000000000000 C8 C 1.052619260000 1.462922000000 0.604234490000 1.000000000000 C9 C 1.139056250000 1.410320640000 0.558243670000 1.000000000000 C10 C 1.088604900000 1.072944860000 0.576209260000 1.000000000000 C11 C 0.992781790000 1.104875930000 0.626513180000 1.000000000000 C12 C 0.839280080000 0.978442390000 0.702867570000 1.000000000000 C13 C 0.686943920000 0.849647060000 0.778612320000 1.000000000000 C14 C 0.616347140000 0.684817040000 0.811160080000 1.000000000000 C15 C 0.525438430000 0.718335050000 0.859060920000 1.000000000000 C16 C 0.447370960000 0.565642570000 0.895767850000 1.000000000000 N1 N 0.342179550000 0.813033900000 0.956130340000 1.000000000000 N2 N 0.571559160000 1.081852030000 0.844066220000 1.000000000000 N3 N 0.725037680000 1.211103610000 0.767776020000 1.000000000000 N4 N 1.157810520000 1.215530520000 0.543872010000 1.000000000000 N5 N 0.928430920000 0.946712400000 0.655936130000 1.000000000000 N6 N 0.774952380000 0.817460810000 0.732226330000 1.000000000000 H1 H 0.300574530000 0.505729940000 0.970288410000 1.000000000000 H2 H 0.397451290000 1.109559990000 0.934683570000 1.000000000000 H3 H 0.864092670000 1.492652360000 0.702574960000 1.000000000000 H4 H 1.042276250000 1.618646160000 0.613348270000 1.000000000000 H5 H 1.199415500000 1.522834620000 0.529713960000 1.000000000000 H6 H 1.102539060000 0.919004510000 0.565318720000 1.000000000000 H7 H 0.635897330000 0.535911990000 0.797427420000 1.000000000000 H8 H 0.457713780000 0.409918390000 0.886654100000 1.000000000000 #END data_mol4b_opt_14-QR-14-4261-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.0186 _cell_length_b 6.6862 _cell_length_c 46.3301 _cell_angle_alpha 90.0 _cell_angle_beta 150.6559 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.332845780000 0.144447020000 0.191943870000 1.000000000000 C2 C 0.265505280000 -0.193013020000 0.174143270000 1.000000000000 C3 C 0.118279170000 -0.160522470000 0.123710850000 1.000000000000 C4 C -0.112512260000 -0.286248800000 0.047265880000 1.000000000000 C5 C -0.341512540000 -0.414344870000 -0.028568480000 1.000000000000 C6 C -0.444588560000 -0.578964020000 -0.061087750000 1.000000000000 C7 C -0.584467980000 -0.544909840000 -0.109116130000 1.000000000000 C8 C -0.699305500000 -0.697337380000 -0.145811170000 1.000000000000 C9 C -0.832840870000 -0.644205060000 -0.191934970000 1.000000000000 C10 C -0.765500460000 -0.306744870000 -0.174134400000 1.000000000000 C11 C -0.618274670000 -0.339235500000 -0.123702030000 1.000000000000 C12 C -0.387482920000 -0.213509090000 -0.047257000000 1.000000000000 C13 C -0.158482710000 -0.085412900000 0.028577330000 1.000000000000 C14 C -0.055406620000 0.079206110000 0.061096630000 1.000000000000 C15 C 0.084472810000 0.045151920000 0.109125000000 1.000000000000 C16 C 0.199310170000 0.197579370000 0.145820020000 1.000000000000 N1 N 0.367066560000 -0.050654080000 0.206464150000 1.000000000000 N2 N 0.024611920000 -0.318503060000 0.094321070000 1.000000000000 N3 N -0.206081010000 -0.447050380000 0.017941540000 1.000000000000 N4 N -0.867061730000 -0.449103810000 -0.206455280000 1.000000000000 N5 N -0.524607100000 -0.181254810000 -0.094312200000 1.000000000000 N6 N -0.293914150000 -0.052707530000 -0.017932660000 1.000000000000 H1 H 0.421811270000 0.256749840000 0.220468560000 1.000000000000 H2 H 0.291185100000 -0.347194310000 0.185149920000 1.000000000000 H3 H -0.410410520000 -0.728136320000 -0.047233750000 1.000000000000 H4 H -0.679015920000 -0.853285330000 -0.136582740000 1.000000000000 H5 H -0.921806370000 -0.756507880000 -0.220459670000 1.000000000000 H6 H -0.791180600000 -0.152563680000 -0.185141110000 1.000000000000 H7 H -0.089584550000 0.228378510000 0.047242640000 1.000000000000 H8 H 0.179020800000 0.353527280000 0.136591640000 1.000000000000 #END