data_7a_opt-QR-2-12649-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2166 _cell_length_b 15.0104 _cell_length_c 6.8077 _cell_angle_alpha 94.519 _cell_angle_beta 71.9387 _cell_angle_gamma 101.9559 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 0.680200420000 0.175070900000 0.262046050000 1.000000000000 C2 C 0.398891770000 0.248030550000 0.244763990000 1.000000000000 C3 C 0.550457260000 0.334501770000 0.248216930000 1.000000000000 C4 C 0.628331420000 0.490207070000 0.244807370000 1.000000000000 C5 C 0.559470780000 0.572445420000 0.237461840000 1.000000000000 C6 C 0.712503000000 0.654651410000 0.241231680000 1.000000000000 C7 C 0.793999170000 0.810348320000 0.237986720000 1.000000000000 C8 C 0.731009470000 0.896861930000 0.230641250000 1.000000000000 C9 C 1.086685460000 0.969666450000 0.245358430000 1.000000000000 C10 C 1.023950890000 0.814715550000 0.249423300000 1.000000000000 C11 C 1.094926590000 0.734007840000 0.256773560000 1.000000000000 C12 C 0.940754760000 0.650703830000 0.252881370000 1.000000000000 C13 C 0.860590090000 0.494033300000 0.256149360000 1.000000000000 C14 C 0.929557140000 0.410682560000 0.263447510000 1.000000000000 C15 C 0.776015220000 0.330022970000 0.259575120000 1.000000000000 N1 N 0.459485400000 0.170799080000 0.251343690000 1.000000000000 N2 N 0.478436490000 0.410797960000 0.241100150000 1.000000000000 N3 N 0.643941040000 0.734101330000 0.234020400000 1.000000000000 N4 N 0.870531090000 0.974053140000 0.234090630000 1.000000000000 N5 N 1.168456460000 0.897536400000 0.252902680000 1.000000000000 N6 N 1.009281100000 0.572340080000 0.259937580000 1.000000000000 N7 N 0.835835980000 0.247161170000 0.266352170000 1.000000000000 H1 H 0.725105910000 0.109330390000 0.267188140000 1.000000000000 H2 H 0.227012380000 0.248052950000 0.236231960000 1.000000000000 H3 H 0.388501790000 0.572484560000 0.228836230000 1.000000000000 H4 H 0.559266090000 0.896916840000 0.221812980000 1.000000000000 H5 H 1.198713890000 1.035374220000 0.248036740000 1.000000000000 H6 H 1.265820560000 0.733919770000 0.265492760000 1.000000000000 H7 H 1.100582670000 0.410710380000 0.271989310000 1.000000000000 #END data_7a_opt-QR-9-2398-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2244 _cell_length_b 29.3347 _cell_length_c 6.8297 _cell_angle_alpha 90.0 _cell_angle_beta 71.291 _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 0.473508270000 1.449023470000 0.640151840000 1.000000000000 C2 C 0.790735860000 1.412525610000 0.657867140000 1.000000000000 C3 C 0.683899750000 1.369226600000 0.651911210000 1.000000000000 C4 C 0.685703300000 1.291257440000 0.651974750000 1.000000000000 C5 C 0.796256600000 1.250090850000 0.658045610000 1.000000000000 C6 C 0.685763290000 1.208934530000 0.651911160000 1.000000000000 C7 C 0.683970090000 1.130965710000 0.651770900000 1.000000000000 C8 C 0.790915500000 1.087660090000 0.657545880000 1.000000000000 C9 C 0.473476870000 1.051165180000 0.640342660000 1.000000000000 C10 C 0.457018970000 1.128762640000 0.639391000000 1.000000000000 C11 C 0.345168760000 1.169157750000 0.633240430000 1.000000000000 C12 C 0.456346330000 1.210871970000 0.639289030000 1.000000000000 C13 C 0.456370290000 1.289322390000 0.639251150000 1.000000000000 C14 C 0.345247880000 1.331034540000 0.633038510000 1.000000000000 C15 C 0.457045030000 1.371431280000 0.639241470000 1.000000000000 N1 N 0.691086640000 1.451179110000 0.652306060000 1.000000000000 N2 N 0.794474430000 1.331030220000 0.658054420000 1.000000000000 N3 N 0.794596390000 1.169148410000 0.657839750000 1.000000000000 N4 N 0.691201070000 1.049002300000 0.652140890000 1.000000000000 N5 N 0.355207330000 1.087278790000 0.633900980000 1.000000000000 N6 N 0.348168500000 1.250095690000 0.633277070000 1.000000000000 N7 N 0.355306070000 1.412914410000 0.633526520000 1.000000000000 H1 H 0.395419590000 1.481924290000 0.635663610000 1.000000000000 H2 H 0.961899090000 1.412546150000 0.667400530000 1.000000000000 H3 H 0.966626850000 1.250092450000 0.667381730000 1.000000000000 H4 H 0.962195260000 1.087654960000 0.666771440000 1.000000000000 H5 H 0.395250340000 1.018261480000 0.636171800000 1.000000000000 H6 H 0.174771730000 1.169174850000 0.623989960000 1.000000000000 H7 H 0.174896600000 1.331004260000 0.623623700000 1.000000000000 #END data_7a_opt-QR-2-3547-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.3428 _cell_length_b 6.2149 _cell_length_c 7.9945 _cell_angle_alpha 104.8168 _cell_angle_beta 87.4267 _cell_angle_gamma 94.774 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 0.897089790000 0.849774300000 0.150762690000 1.000000000000 C2 C 0.828625840000 1.134778260000 0.066710010000 1.000000000000 C3 C 0.740601740000 0.983819620000 -0.015946690000 1.000000000000 C4 C 0.584852380000 0.908561800000 -0.171566610000 1.000000000000 C5 C 0.504115650000 0.979728380000 -0.257558630000 1.000000000000 C6 C 0.420311940000 0.827182120000 -0.335850710000 1.000000000000 C7 C 0.264508480000 0.748273990000 -0.491347370000 1.000000000000 C8 C 0.179430320000 0.813660000000 -0.581417150000 1.000000000000 C9 C 0.102215380000 0.456370040000 -0.643384960000 1.000000000000 C10 C 0.257000610000 0.516422050000 -0.487933980000 1.000000000000 C11 C 0.336170210000 0.443163160000 -0.403428720000 1.000000000000 C12 C 0.421049140000 0.596927260000 -0.323966520000 1.000000000000 C13 C 0.577766290000 0.674505520000 -0.167387030000 1.000000000000 C14 C 0.659578730000 0.603262950000 -0.080183400000 1.000000000000 C15 C 0.741845540000 0.756392490000 -0.003492440000 1.000000000000 N1 N 0.904470910000 1.072137870000 0.147390250000 1.000000000000 N2 N 0.665842850000 1.058003780000 -0.096048690000 1.000000000000 N3 N 0.342337880000 0.898012350000 -0.418976410000 1.000000000000 N4 N 0.100831790000 0.674545740000 -0.655160120000 1.000000000000 N5 N 0.172750930000 0.372369530000 -0.567251210000 1.000000000000 N6 N 0.497913980000 0.526215600000 -0.241896940000 1.000000000000 N7 N 0.823288130000 0.694405420000 0.082907790000 1.000000000000 H1 H 0.961712660000 0.803226110000 0.219306150000 1.000000000000 H2 H 0.831049120000 1.308061180000 0.060710280000 1.000000000000 H3 H 0.506458530000 1.152167820000 -0.263463640000 1.000000000000 H4 H 0.181712440000 0.986985580000 -0.587257390000 1.000000000000 H5 H 0.035423320000 0.344668780000 -0.706445090000 1.000000000000 H6 H 0.333905100000 0.270734880000 -0.397542980000 1.000000000000 H7 H 0.657145980000 0.430832320000 -0.074307510000 1.000000000000 #END data_7a_opt-QR-2-9125-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2149 _cell_length_b 13.3651 _cell_length_c 7.9948 _cell_angle_alpha 94.5577 _cell_angle_beta 75.0403 _cell_angle_gamma 112.9269 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 0.354447190000 0.897748940000 0.643198980000 1.000000000000 C2 C 0.634134000000 0.820345420000 0.581653510000 1.000000000000 C3 C 0.483801030000 0.735334240000 0.491426570000 1.000000000000 C4 C 0.406901540000 0.579551180000 0.335857650000 1.000000000000 C5 C 0.475657430000 0.495768880000 0.257540150000 1.000000000000 C6 C 0.323814490000 0.415065550000 0.171464520000 1.000000000000 C7 C 0.243342700000 0.259350010000 0.015759820000 1.000000000000 C8 C 0.306315790000 0.171359130000 -0.067004960000 1.000000000000 C9 C -0.047329170000 0.102792440000 -0.150766580000 1.000000000000 C10 C 0.014591640000 0.258046500000 0.003469280000 1.000000000000 C11 C -0.056249980000 0.340316120000 0.080198690000 1.000000000000 C12 C 0.096837610000 0.422145750000 0.167319830000 1.000000000000 C13 C 0.176076830000 0.578898790000 0.323870520000 1.000000000000 C14 C 0.107294350000 0.663815430000 0.403193800000 1.000000000000 C15 C 0.259679210000 0.742971400000 0.487774450000 1.000000000000 N1 N 0.573710080000 0.898979560000 0.655287040000 1.000000000000 N2 N 0.555600820000 0.657470390000 0.419109280000 1.000000000000 N3 N 0.392292390000 0.334111510000 0.095852640000 1.000000000000 N4 N 0.167797930000 0.095492370000 -0.147624170000 1.000000000000 N5 N -0.128930580000 0.176568530000 -0.082785290000 1.000000000000 N6 N 0.028499960000 0.502036020000 0.241794170000 1.000000000000 N7 N 0.200024650000 0.827270720000 0.566918070000 1.000000000000 H1 H 0.309751360000 0.964639670000 0.706027840000 1.000000000000 H2 H 0.804949780000 0.817955930000 0.587768760000 1.000000000000 H3 H 0.645696280000 0.493419360000 0.263485890000 1.000000000000 H4 H 0.477307560000 0.169021410000 -0.061191100000 1.000000000000 H5 H -0.158631080000 0.038098400000 -0.219086960000 1.000000000000 H6 H -0.226297640000 0.342694690000 0.074383830000 1.000000000000 H7 H -0.062730120000 0.666122630000 0.397135300000 1.000000000000 #END data_7a_opt-QR-2-12062-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.7045 _cell_length_b 12.8076 _cell_length_c 6.2048 _cell_angle_alpha 75.9665 _cell_angle_beta 90.02040000000001 _cell_angle_gamma 89.4528 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 0.138321620000 0.900954930000 0.374620770000 1.000000000000 C2 C 0.066947290000 0.827475320000 0.736349620000 1.000000000000 C3 C -0.017500270000 0.740185750000 0.670544110000 1.000000000000 C4 C -0.169617970000 0.583076160000 0.750950860000 1.000000000000 C5 C -0.249932840000 0.500094100000 0.905624760000 1.000000000000 C6 C -0.330226490000 0.417125870000 0.833929040000 1.000000000000 C7 C -0.482332820000 0.260001950000 0.910635150000 1.000000000000 C8 C -0.566758250000 0.172702500000 1.063775160000 1.000000000000 C9 C -0.638160640000 0.099259120000 0.775492090000 1.000000000000 C10 C -0.486737260000 0.255594810000 0.680445190000 1.000000000000 C11 C -0.407912840000 0.336996490000 0.525200800000 1.000000000000 C12 C -0.326446520000 0.421055600000 0.597010610000 1.000000000000 C13 C -0.173331770000 0.579135700000 0.517980080000 1.000000000000 C14 C -0.091868440000 0.663197600000 0.362095600000 1.000000000000 C15 C -0.013064120000 0.744606810000 0.435925730000 1.000000000000 N1 N 0.142429580000 0.905351610000 0.595318680000 1.000000000000 N2 N -0.092067910000 0.663232110000 0.822315750000 1.000000000000 N3 N -0.407795000000 0.336954720000 0.985455970000 1.000000000000 N4 N -0.642244700000 0.094817920000 1.000611860000 1.000000000000 N5 N -0.567746860000 0.172042450000 0.618000050000 1.000000000000 N6 N -0.249870370000 0.500088510000 0.446680760000 1.000000000000 N7 N 0.067946870000 0.828170500000 0.289900790000 1.000000000000 H1 H 0.202671770000 0.967220360000 0.261425880000 1.000000000000 H2 H 0.066905250000 0.827517010000 0.911663230000 1.000000000000 H3 H -0.249886880000 0.500090270000 1.080116910000 1.000000000000 H4 H -0.566612900000 0.172638390000 1.239155820000 1.000000000000 H5 H -0.702476300000 0.032981150000 0.728581030000 1.000000000000 H6 H -0.407955440000 0.337087610000 0.350681890000 1.000000000000 H7 H -0.091915490000 0.663123380000 0.187667710000 1.000000000000 #END data_7a_opt-QR-2-2185-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2047 _cell_length_b 7.0135 _cell_length_c 15.0079 _cell_angle_alpha 70.2392 _cell_angle_beta 102.1178 _cell_angle_gamma 86.399 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 0.781201160000 0.735420030000 0.873896780000 1.000000000000 C2 C 1.068229270000 0.741950470000 0.799931700000 1.000000000000 C3 C 0.914606390000 0.743893260000 0.712995610000 1.000000000000 C4 C 0.836561830000 0.749748410000 0.556159780000 1.000000000000 C5 C 0.907385790000 0.754259680000 0.473132710000 1.000000000000 C6 C 0.752228200000 0.755970250000 0.390519270000 1.000000000000 C7 C 0.670514360000 0.761792410000 0.233688100000 1.000000000000 C8 C 0.735375210000 0.766506230000 0.146343950000 1.000000000000 C9 C 0.373677550000 0.764914000000 0.073589970000 1.000000000000 C10 C 0.436291720000 0.758965640000 0.229686770000 1.000000000000 C11 C 0.363362230000 0.754508130000 0.311167790000 1.000000000000 C12 C 0.519714140000 0.752904640000 0.394879620000 1.000000000000 C13 C 0.600082890000 0.747090730000 0.552662980000 1.000000000000 C14 C 0.529171310000 0.742622170000 0.636786680000 1.000000000000 C15 C 0.684883200000 0.741011140000 0.717861150000 1.000000000000 N1 N 1.005928100000 0.737877500000 0.877874410000 1.000000000000 N2 N 0.988560050000 0.748108190000 0.635976010000 1.000000000000 N3 N 0.822707010000 0.760380980000 0.310307200000 1.000000000000 N4 N 0.593893380000 0.768047720000 0.068778630000 1.000000000000 N5 N 0.289788100000 0.760643230000 0.146459310000 1.000000000000 N6 N 0.449285400000 0.748620620000 0.473970340000 1.000000000000 N7 N 0.623312300000 0.736716480000 0.801460370000 1.000000000000 H1 H 0.734975130000 0.732150000000 0.940209370000 1.000000000000 H2 H 1.243284890000 0.744023460000 0.799647900000 1.000000000000 H3 H 1.081539170000 0.756469610000 0.472809050000 1.000000000000 H4 H 0.910358700000 0.768898610000 0.145970490000 1.000000000000 H5 H 0.260079850000 0.766239190000 0.007563020000 1.000000000000 H6 H 0.189268040000 0.752206460000 0.311545420000 1.000000000000 H7 H 0.354982950000 0.740483420000 0.637036920000 1.000000000000 #END data_7a_opt-QR-4-3470-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2072 _cell_length_b 6.5363 _cell_length_c 21.3963 _cell_angle_alpha 90.0 _cell_angle_beta 43.3079 _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 0.398125110000 0.430786420000 0.675665810000 1.000000000000 C2 C 0.539154780000 0.431000190000 0.748842600000 1.000000000000 C3 C 0.212496410000 0.430904750000 0.835316920000 1.000000000000 C4 C -0.177187240000 0.430831710000 0.991163250000 1.000000000000 C5 C -0.270939190000 0.430788520000 1.073521100000 1.000000000000 C6 C -0.590590540000 0.430735100000 1.155713220000 1.000000000000 C7 C -0.983937070000 0.430634170000 1.311549500000 1.000000000000 C8 C -1.092168960000 0.430497250000 1.398186390000 1.000000000000 C9 C -1.599644460000 0.430778700000 1.470869140000 1.000000000000 C10 C -1.226915860000 0.430759040000 1.315795630000 1.000000000000 C11 C -1.138368900000 0.430788710000 1.234970340000 1.000000000000 C12 C -0.815274180000 0.430732910000 1.151667780000 1.000000000000 C13 C -0.421323670000 0.430732760000 0.994857820000 1.000000000000 C14 C -0.325420900000 0.430682580000 0.911384400000 1.000000000000 C15 C -0.008310900000 0.430724450000 0.830739600000 1.000000000000 N1 N 0.631400760000 0.430949910000 0.671500790000 1.000000000000 N2 N 0.133736600000 0.430943380000 0.911744910000 1.000000000000 N3 N -0.679068180000 0.430653260000 1.235274900000 1.000000000000 N4 N -1.388145050000 0.430560890000 1.475379220000 1.000000000000 N5 N -1.539200370000 0.430845290000 1.398622450000 1.000000000000 N6 N -0.728857890000 0.430714590000 1.073172020000 1.000000000000 N7 N 0.095956290000 0.430660650000 0.747753230000 1.000000000000 H1 H 0.483490790000 0.430622790000 0.609832060000 1.000000000000 H2 H 0.714225290000 0.431112150000 0.748928460000 1.000000000000 H3 H -0.096804220000 0.430743200000 1.073631280000 1.000000000000 H4 H -0.917230040000 0.430304130000 1.398322110000 1.000000000000 H5 H -1.844828930000 0.430873940000 1.536610340000 1.000000000000 H6 H -1.312345130000 0.430908960000 1.234801800000 1.000000000000 H7 H -0.499702630000 0.430661050000 0.911333380000 1.000000000000 #END data_7a_opt-QR-14-3900-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.6905 _cell_length_b 6.2047 _cell_length_c 31.4693 _cell_angle_alpha 90.0 _cell_angle_beta 65.0564 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.487645130000 0.905391370000 0.799007800000 1.000000000000 C2 C 0.444270490000 0.580407180000 0.835873940000 1.000000000000 C3 C 0.392433720000 0.689866600000 0.879634720000 1.000000000000 C4 C 0.299255500000 0.688035620000 0.958411570000 1.000000000000 C5 C 0.250036600000 0.574838780000 1.000003620000 1.000000000000 C6 C 0.200784950000 0.688042750000 1.041598880000 1.000000000000 C7 C 0.107587320000 0.689906610000 1.120375670000 1.000000000000 C8 C 0.055703240000 0.580450180000 1.164133580000 1.000000000000 C9 C 0.012401520000 0.905459080000 1.200989920000 1.000000000000 C10 C 0.105059460000 0.922313450000 1.122601720000 1.000000000000 C11 C 0.153359950000 1.036855970000 1.081777890000 1.000000000000 C12 C 0.203139410000 0.923005410000 1.039635330000 1.000000000000 C13 C 0.296818200000 0.922982980000 0.960370630000 1.000000000000 C14 C 0.346604220000 1.036824800000 0.918220880000 1.000000000000 C15 C 0.394928660000 0.922277470000 0.877403990000 1.000000000000 N1 N 0.490402620000 0.682480970000 0.796817840000 1.000000000000 N2 N 0.346855470000 0.576580590000 0.918222770000 1.000000000000 N3 N 0.153198270000 0.576601260000 1.081784430000 1.000000000000 N4 N 0.009592830000 0.682544690000 1.203193950000 1.000000000000 N5 N 0.055621500000 1.026550730000 1.164504920000 1.000000000000 N6 N 0.249960430000 1.033812540000 0.999999860000 1.000000000000 N7 N 0.444366730000 1.026517350000 0.835495130000 1.000000000000 H1 H 0.526770620000 0.985463660000 0.765761370000 1.000000000000 H2 H 0.444390220000 0.405045770000 0.835856110000 1.000000000000 H3 H 0.249993870000 0.400356130000 0.999997390000 1.000000000000 H4 H 0.055479210000 0.405088890000 1.164149150000 1.000000000000 H5 H -0.026781380000 0.985524200000 1.234234920000 1.000000000000 H6 H 0.153529650000 1.211317380000 1.081753170000 1.000000000000 H7 H 0.346538210000 1.211296920000 0.918248020000 1.000000000000 #END data_7a_opt-QR-15-2242-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3534 _cell_length_b 6.2041 _cell_length_c 15.618 _cell_angle_alpha 90.0 _cell_angle_beta 56.5457 _cell_angle_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 0.051362730000 0.820481680000 0.876408310000 1.000000000000 C2 C 0.086357850000 1.145301570000 0.881514790000 1.000000000000 C3 C 0.130313250000 1.035885420000 0.879167070000 1.000000000000 C4 C 0.208461260000 1.037687590000 0.878330990000 1.000000000000 C5 C 0.249206800000 1.150787320000 0.879727270000 1.000000000000 C6 C 0.291036350000 1.037656860000 0.877356480000 1.000000000000 C7 C 0.369210720000 1.035758290000 0.876453030000 1.000000000000 C8 C 0.412112910000 1.145171820000 0.877722500000 1.000000000000 C9 C 0.450235230000 0.820282700000 0.872043520000 1.000000000000 C10 C 0.372530310000 0.803472360000 0.872613340000 1.000000000000 C11 C 0.332577960000 0.688979270000 0.871172190000 1.000000000000 C12 C 0.290205060000 0.802836920000 0.873485910000 1.000000000000 C13 C 0.211564640000 0.802868390000 0.874337890000 1.000000000000 C14 C 0.170293780000 0.689088630000 0.872884550000 1.000000000000 C15 C 0.129234370000 0.803606580000 0.875250030000 1.000000000000 N1 N 0.048092320000 1.043291270000 0.880221670000 1.000000000000 N2 N 0.168047290000 1.149084150000 0.880663180000 1.000000000000 N3 N 0.330381880000 1.149028800000 0.878740810000 1.000000000000 N4 N 0.451355730000 1.043100270000 0.875628660000 1.000000000000 N5 N 0.414589240000 0.699256060000 0.870485640000 1.000000000000 N6 N 0.251421580000 0.692067430000 0.872061480000 1.000000000000 N7 N 0.088162470000 0.699427470000 0.873942610000 1.000000000000 H1 H 0.018775240000 0.740502710000 0.875362710000 1.000000000000 H2 H 0.085478440000 1.320574130000 0.884480120000 1.000000000000 H3 H 0.248369290000 1.325186480000 0.882610450000 1.000000000000 H4 H 0.411318490000 1.320439000000 0.880524000000 1.000000000000 H5 H 0.483585680000 0.740244870000 0.870425900000 1.000000000000 H6 H 0.333376130000 0.514597100000 0.868336290000 1.000000000000 H7 H 0.171160630000 0.514735000000 0.869967900000 1.000000000000 #END data_7a_opt-QR-15-1425-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3496 _cell_length_b 6.2051 _cell_length_c 13.0456 _cell_angle_alpha 90.0 _cell_angle_beta 90.9941 _cell_angle_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 0.411925840000 1.175459330000 0.872235060000 1.000000000000 C2 C 0.375248560000 0.851326420000 0.878160800000 1.000000000000 C3 C 0.332033800000 0.961510860000 0.876725520000 1.000000000000 C4 C 0.254117400000 0.961088150000 0.877540370000 1.000000000000 C5 C 0.212899970000 0.848672740000 0.879844950000 1.000000000000 C6 C 0.171836780000 0.962548100000 0.878349540000 1.000000000000 C7 C 0.093926740000 0.965804290000 0.879094790000 1.000000000000 C8 C 0.050570880000 0.857156480000 0.881311140000 1.000000000000 C9 C 0.014323930000 1.182609820000 0.876402730000 1.000000000000 C10 C 0.091867120000 1.198067100000 0.875309970000 1.000000000000 C11 C 0.132305640000 1.311802650000 0.872987510000 1.000000000000 C12 C 0.173939690000 1.197300350000 0.874414160000 1.000000000000 C13 C 0.252325420000 1.195879520000 0.873593240000 1.000000000000 C14 C 0.294094680000 1.308902970000 0.871233830000 1.000000000000 C15 C 0.334401510000 1.193719530000 0.872739830000 1.000000000000 N1 N 0.413941390000 0.952673270000 0.876003750000 1.000000000000 N2 N 0.293796780000 0.848986670000 0.879036380000 1.000000000000 N3 N 0.132018920000 0.851873280000 0.880599560000 1.000000000000 N4 N 0.012008430000 0.959895730000 0.880055810000 1.000000000000 N5 N 0.050484760000 1.302986670000 0.874049800000 1.000000000000 N6 N 0.213203790000 1.307338100000 0.872146700000 1.000000000000 N7 N 0.375915850000 1.297119130000 0.870531100000 1.000000000000 H1 H 0.444856530000 1.254875850000 0.870461200000 1.000000000000 H2 H 0.375150640000 0.676114930000 0.881119860000 1.000000000000 H3 H 0.212804550000 0.674321250000 0.882736030000 1.000000000000 H4 H 0.050458000000 0.681929810000 0.884131770000 1.000000000000 H5 H -0.018519110000 1.263209660000 0.875476600000 1.000000000000 H6 H 0.132446950000 1.486179530000 0.870139590000 1.000000000000 H7 H 0.294174630000 1.483251690000 0.868299320000 1.000000000000 #END data_7a_opt-QR-15-1681-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2061 _cell_length_b 29.3367 _cell_length_c 13.1069 _cell_angle_alpha 90.0 _cell_angle_beta 88.3401 _cell_angle_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 0.410190740000 0.837219000000 0.126240890000 1.000000000000 C2 C 0.085768050000 0.873851290000 0.124038580000 1.000000000000 C3 C 0.195616550000 0.917110080000 0.124398550000 1.000000000000 C4 C 0.194571070000 0.995063410000 0.123827780000 1.000000000000 C5 C 0.081868160000 1.036284020000 0.122810390000 1.000000000000 C6 C 0.195389800000 1.077393180000 0.123214830000 1.000000000000 C7 C 0.198046790000 1.155347240000 0.122657650000 1.000000000000 C8 C 0.089090510000 1.198698800000 0.121603610000 1.000000000000 C9 C 0.414218810000 1.235032400000 0.123547450000 1.000000000000 C10 C 0.430290420000 1.157454440000 0.124172210000 1.000000000000 C11 C 0.544348070000 1.117011510000 0.125188880000 1.000000000000 C12 C 0.430176130000 1.075347410000 0.124719730000 1.000000000000 C13 C 0.429363730000 0.996906150000 0.125252620000 1.000000000000 C14 C 0.542727270000 0.955144480000 0.126216170000 1.000000000000 C15 C 0.427844840000 0.914795040000 0.125798870000 1.000000000000 N1 N 0.187428060000 0.835150420000 0.124924000000 1.000000000000 N2 N 0.082776540000 0.955346080000 0.123435520000 1.000000000000 N3 N 0.084428780000 1.117211980000 0.122198910000 1.000000000000 N4 N 0.191503680000 1.237293810000 0.122018390000 1.000000000000 N5 N 0.534880060000 1.198879560000 0.124598820000 1.000000000000 N6 N 0.540501780000 1.036069090000 0.125679860000 1.000000000000 N7 N 0.531614860000 0.873276590000 0.126696270000 1.000000000000 H1 H 0.489877190000 0.804281570000 0.126881890000 1.000000000000 H2 H -0.089436330000 0.873921420000 0.122977110000 1.000000000000 H3 H -0.092499600000 1.036346130000 0.121680180000 1.000000000000 H4 H -0.086123730000 1.198778070000 0.120392310000 1.000000000000 H5 H 0.494557210000 1.267915680000 0.123892730000 1.000000000000 H6 H 0.718691240000 1.116909390000 0.126360080000 1.000000000000 H7 H 0.717064820000 0.955102220000 0.127315870000 1.000000000000 #END data_7a_opt-QR-2-4969-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2048 _cell_length_b 14.9876 _cell_length_c 6.8602 _cell_angle_alpha 107.5971 _cell_angle_beta 90.0021 _cell_angle_gamma 101.946 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 0.105589350000 0.901979040000 0.779818360000 1.000000000000 C2 C -0.256306780000 0.828196170000 0.774128530000 1.000000000000 C3 C -0.190598810000 0.740684960000 0.767721180000 1.000000000000 C4 C -0.271214060000 0.583117320000 0.756085160000 1.000000000000 C5 C -0.426002120000 0.499916680000 0.749944250000 1.000000000000 C6 C -0.354398640000 0.416719910000 0.743841200000 1.000000000000 C7 C -0.431324520000 0.259169110000 0.732225850000 1.000000000000 C8 C -0.584538140000 0.171648550000 0.725856730000 1.000000000000 C9 C -0.296418070000 0.097878940000 0.720129800000 1.000000000000 C10 C -0.201162090000 0.254677710000 0.731771690000 1.000000000000 C11 C -0.045792500000 0.336323520000 0.737795420000 1.000000000000 C12 C -0.117477000000 0.420658560000 0.744124980000 1.000000000000 C13 C -0.038226430000 0.579212420000 0.755906450000 1.000000000000 C14 C 0.117792200000 0.663533580000 0.762207020000 1.000000000000 C15 C 0.044063260000 0.745186300000 0.768229100000 1.000000000000 N1 N -0.115149970000 0.906334230000 0.779984650000 1.000000000000 N2 N -0.342485670000 0.663476590000 0.761954860000 1.000000000000 N3 N -0.506026610000 0.336347170000 0.737955010000 1.000000000000 N4 N -0.521515750000 0.093507250000 0.719999580000 1.000000000000 N5 N -0.138839070000 0.170845320000 0.725454880000 1.000000000000 N6 N 0.032966810000 0.499946090000 0.750027640000 1.000000000000 N7 N 0.190225770000 0.829017020000 0.774527330000 1.000000000000 H1 H 0.218918170000 0.968510270000 0.784930400000 1.000000000000 H2 H -0.431648160000 0.828206630000 0.774033330000 1.000000000000 H3 H -0.600478480000 0.499931860000 0.750002650000 1.000000000000 H4 H -0.759888700000 0.171652270000 0.726051630000 1.000000000000 H5 H -0.249620400000 0.031342080000 0.715060750000 1.000000000000 H6 H 0.128698800000 0.336349970000 0.737671990000 1.000000000000 H7 H 0.292233070000 0.663476490000 0.762233280000 1.000000000000 #END data_7a_opt-QR-4-6925-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.204 _cell_length_b 6.5593 _cell_length_c 14.9909 _cell_angle_alpha 90.0 _cell_angle_beta 78.0554 _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 0.601217780000 0.938279810000 0.102330620000 1.000000000000 C2 C 0.239682720000 0.938040450000 0.175333050000 1.000000000000 C3 C 0.305857910000 0.938133010000 0.261949360000 1.000000000000 C4 C 0.226082850000 0.938168180000 0.417879560000 1.000000000000 C5 C 0.071694770000 0.938195490000 0.500218770000 1.000000000000 C6 C 0.143721300000 0.938264730000 0.582548990000 1.000000000000 C7 C 0.067633460000 0.938320100000 0.738489380000 1.000000000000 C8 C -0.085149760000 0.938444220000 0.825106610000 1.000000000000 C9 C 0.203409620000 0.938184400000 0.898081810000 1.000000000000 C10 C 0.297852460000 0.938213970000 0.742903060000 1.000000000000 C11 C 0.452806470000 0.938201800000 0.662097150000 1.000000000000 C12 C 0.380659260000 0.938274100000 0.578650030000 1.000000000000 C13 C 0.459084380000 0.938297330000 0.421746540000 1.000000000000 C14 C 0.614671250000 0.938361720000 0.338302160000 1.000000000000 C15 C 0.540525770000 0.938308840000 0.257499860000 1.000000000000 N1 N 0.380455940000 0.938106090000 0.098005640000 1.000000000000 N2 N 0.154374090000 0.938079980000 0.338336480000 1.000000000000 N3 N -0.007515600000 0.938330520000 0.662105770000 1.000000000000 N4 N -0.021707280000 0.938381790000 0.902414830000 1.000000000000 N5 N 0.360645130000 0.938117200000 0.825846360000 1.000000000000 N6 N 0.530725100000 0.938302680000 0.500191460000 1.000000000000 N7 N 0.686259860000 0.938397280000 0.174542100000 1.000000000000 H1 H 0.714219340000 0.938446760000 0.036499880000 1.000000000000 H2 H 0.064343530000 0.937919700000 0.175310810000 1.000000000000 H3 H -0.102807320000 0.938234370000 0.500219850000 1.000000000000 H4 H -0.260543110000 0.938640240000 0.825118580000 1.000000000000 H5 H 0.250576300000 0.938065680000 0.963893890000 1.000000000000 H6 H 0.627319950000 0.938088860000 0.662043620000 1.000000000000 H7 H 0.789130370000 0.938399640000 0.338373450000 1.000000000000 #END data_7a_opt-QR-2-138-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9775 _cell_length_b 6.7519 _cell_length_c 6.2006 _cell_angle_alpha 89.4812 _cell_angle_beta 78.0354 _cell_angle_gamma 75.6392 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 0.593959270000 0.284116910000 0.301407370000 1.000000000000 C2 C 0.667588780000 0.278909820000 0.589803700000 1.000000000000 C3 C 0.755139640000 0.271054560000 0.436493220000 1.000000000000 C4 C 0.912659110000 0.257612730000 0.359556220000 1.000000000000 C5 C 0.995795490000 0.250982850000 0.431258680000 1.000000000000 C6 C 1.079020630000 0.243453860000 0.276371990000 1.000000000000 C7 C 1.236536840000 0.230010060000 0.195743590000 1.000000000000 C8 C 1.323996910000 0.223111920000 0.261551470000 1.000000000000 C9 C 1.397869270000 0.215181680000 -0.100590640000 1.000000000000 C10 C 1.241109510000 0.228564390000 -0.039084800000 1.000000000000 C11 C 1.159519170000 0.235056290000 -0.112907090000 1.000000000000 C12 C 1.075175380000 0.242810720000 0.043196710000 1.000000000000 C13 C 0.916662320000 0.256409980000 0.122476240000 1.000000000000 C14 C 0.832405360000 0.263222350000 0.050681930000 1.000000000000 C15 C 0.750726420000 0.270647760000 0.206136480000 1.000000000000 N1 N 0.589514400000 0.285236400000 0.526679000000 1.000000000000 N2 N 0.832267560000 0.264863250000 0.511285780000 1.000000000000 N3 N 1.159338180000 0.237101010000 0.347722800000 1.000000000000 N4 N 1.402158670000 0.215925730000 0.120321130000 1.000000000000 N5 N 1.324960650000 0.220852380000 -0.185314680000 1.000000000000 N6 N 0.995946540000 0.249179940000 -0.028071240000 1.000000000000 N7 N 0.666947460000 0.277485090000 0.143722770000 1.000000000000 H1 H 0.527480470000 0.289654150000 0.254549220000 1.000000000000 H2 H 0.667505820000 0.279536500000 0.765310590000 1.000000000000 H3 H 0.995712800000 0.251753470000 0.605895080000 1.000000000000 H4 H 1.323928270000 0.224021660000 0.437041780000 1.000000000000 H5 H 1.464414720000 0.209017390000 -0.213978360000 1.000000000000 H6 H 1.159555520000 0.234209790000 -0.287500780000 1.000000000000 H7 H 0.832522950000 0.262517600000 -0.123967400000 1.000000000000 #END data_7a_opt-QR-15-7100-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3568 _cell_length_b 6.2101 _cell_length_c 13.7997 _cell_angle_alpha 90.0 _cell_angle_beta 70.5818 _cell_angle_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 0.034323530000 0.316241430000 0.377518030000 1.000000000000 C2 C 0.069690600000 0.640897930000 0.384026590000 1.000000000000 C3 C 0.113491720000 0.531969090000 0.380810530000 1.000000000000 C4 C 0.191600710000 0.534408480000 0.379420160000 1.000000000000 C5 C 0.232441530000 0.647721850000 0.381108160000 1.000000000000 C6 C 0.274116820000 0.535049810000 0.377863080000 1.000000000000 C7 C 0.352247110000 0.533799090000 0.376377960000 1.000000000000 C8 C 0.395256400000 0.643411610000 0.377905350000 1.000000000000 C9 C 0.432987460000 0.319282180000 0.370313460000 1.000000000000 C10 C 0.355311160000 0.301856930000 0.371345760000 1.000000000000 C11 C 0.315247720000 0.187210430000 0.369599630000 1.000000000000 C12 C 0.273020650000 0.300534670000 0.372800220000 1.000000000000 C13 C 0.194420630000 0.299937700000 0.374224290000 1.000000000000 C14 C 0.153038490000 0.185979010000 0.372469650000 1.000000000000 C15 C 0.112129770000 0.300008430000 0.375720150000 1.000000000000 N1 N 0.031332170000 0.538695970000 0.382480990000 1.000000000000 N2 N 0.151336670000 0.645329230000 0.382602130000 1.000000000000 N3 N 0.313567630000 0.646594440000 0.379529420000 1.000000000000 N4 N 0.434352540000 0.541801250000 0.375018310000 1.000000000000 N5 N 0.397239640000 0.198115680000 0.368373640000 1.000000000000 N6 N 0.234132280000 0.189625650000 0.371094090000 1.000000000000 N7 N 0.070960360000 0.195630320000 0.374163610000 1.000000000000 H1 H 0.001655570000 0.236077380000 0.376279640000 1.000000000000 H2 H 0.069019880000 0.815900750000 0.387888010000 1.000000000000 H3 H 0.231802110000 0.821874440000 0.384880450000 1.000000000000 H4 H 0.394637710000 0.818436870000 0.381621200000 1.000000000000 H5 H 0.466241080000 0.239618960000 0.368041360000 1.000000000000 H6 H 0.315845940000 0.013068200000 0.365876410000 1.000000000000 H7 H 0.153708830000 0.011826640000 0.368658150000 1.000000000000 #END data_7a_opt-QR-14-8880-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0031 _cell_length_b 13.0231 _cell_length_c 6.2113 _cell_angle_alpha 90.0 _cell_angle_beta 77.9822 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.470679530000 0.375171560000 0.831197140000 1.000000000000 C2 C 0.397796660000 0.382238750000 1.192259940000 1.000000000000 C3 C 0.311212340000 0.379472900000 1.126739260000 1.000000000000 C4 C 0.155365480000 0.378969150000 1.207225590000 1.000000000000 C5 C 0.073091440000 0.381175920000 1.361712720000 1.000000000000 C6 C -0.009229140000 0.378359870000 1.290311450000 1.000000000000 C7 C -0.165066460000 0.377758150000 1.367117870000 1.000000000000 C8 C -0.251625250000 0.379829310000 1.520041240000 1.000000000000 C9 C -0.324642730000 0.372506960000 1.232585640000 1.000000000000 C10 C -0.169552910000 0.372639730000 1.137467110000 1.000000000000 C11 C -0.088818710000 0.370381840000 0.982411940000 1.000000000000 C12 C -0.005390790000 0.373165490000 1.053925380000 1.000000000000 C13 C 0.151425810000 0.373689060000 0.974798650000 1.000000000000 C14 C 0.234787830000 0.371408050000 0.819114240000 1.000000000000 C15 C 0.315584350000 0.374246750000 0.892636790000 1.000000000000 N1 N 0.475058860000 0.380200970000 1.051400210000 1.000000000000 N2 N 0.234892100000 0.381745800000 1.278308390000 1.000000000000 N3 N -0.088715570000 0.380526400000 1.441645040000 1.000000000000 N4 N -0.328908880000 0.377335060000 1.457173360000 1.000000000000 N5 N -0.252479880000 0.370098930000 1.075303460000 1.000000000000 N6 N 0.072986060000 0.370957400000 0.903803430000 1.000000000000 N7 N 0.398462180000 0.372170240000 0.746784120000 1.000000000000 H1 H 0.536434800000 0.373521320000 0.718121330000 1.000000000000 H2 H 0.397878260000 0.386176840000 1.367187280000 1.000000000000 H3 H 0.073141540000 0.385021660000 1.535803050000 1.000000000000 H4 H -0.251576440000 0.383612910000 1.695006670000 1.000000000000 H5 H -0.390433540000 0.370570160000 1.185877620000 1.000000000000 H6 H -0.088826490000 0.366584230000 0.808321290000 1.000000000000 H7 H 0.234672980000 0.367523650000 0.645073510000 1.000000000000 #END data_7a_opt-QR-61-8401-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 58.3518 _cell_length_b 6.2051 _cell_length_c 6.5839 _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 0.524816420000 0.347057350000 0.814422800000 1.000000000000 C2 C 0.543139660000 0.671916490000 0.825871080000 1.000000000000 C3 C 0.564854720000 0.562330370000 0.839428190000 1.000000000000 C4 C 0.603948900000 0.563939770000 0.863781380000 1.000000000000 C5 C 0.624604220000 0.677004670000 0.876567920000 1.000000000000 C6 C 0.645232780000 0.563705690000 0.889457590000 1.000000000000 C7 C 0.684333660000 0.561608760000 0.913808170000 1.000000000000 C8 C 0.706055130000 0.670943710000 0.927157600000 1.000000000000 C9 C 0.724320600000 0.345857350000 0.939048010000 1.000000000000 C10 C 0.685419580000 0.329208170000 0.914759410000 1.000000000000 C11 C 0.665148910000 0.214787130000 0.902179800000 1.000000000000 C12 C 0.644232920000 0.328757650000 0.888989260000 1.000000000000 C13 C 0.604901020000 0.329005310000 0.864411910000 1.000000000000 C14 C 0.583975030000 0.215285730000 0.851359510000 1.000000000000 C15 C 0.563720280000 0.329940320000 0.838693690000 1.000000000000 N1 N 0.523746730000 0.569941520000 0.813767600000 1.000000000000 N2 N 0.584004720000 0.675510530000 0.851342450000 1.000000000000 N3 N 0.665189020000 0.675015890000 0.901759340000 1.000000000000 N4 N 0.725425510000 0.568742880000 0.939392230000 1.000000000000 N5 N 0.706208740000 0.224846970000 0.927896540000 1.000000000000 N6 N 0.624569100000 0.218062040000 0.876755070000 1.000000000000 N7 N 0.542923880000 0.225820510000 0.825688090000 1.000000000000 H1 H 0.508304650000 0.267088870000 0.803983640000 1.000000000000 H2 H 0.543141530000 0.847267310000 0.825868390000 1.000000000000 H3 H 0.624602100000 0.851475540000 0.876402210000 1.000000000000 H4 H 0.706067600000 0.846294370000 0.926853120000 1.000000000000 H5 H 0.740816480000 0.265685990000 0.949508920000 1.000000000000 H6 H 0.665128950000 0.040332340000 0.902415280000 1.000000000000 H7 H 0.583977030000 0.040825570000 0.851434120000 1.000000000000 #END data_7a_opt-QR-15-9076-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2102 _cell_length_b 29.3616 _cell_length_c 13.2976 _cell_angle_alpha 90.0 _cell_angle_beta 100.7173 _cell_angle_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 0.028988600000 0.910357300000 0.622698160000 1.000000000000 C2 C 0.355341630000 0.873881890000 0.627159920000 1.000000000000 C3 C 0.245463370000 0.830621150000 0.625872760000 1.000000000000 C4 C 0.247362140000 0.752739920000 0.626196320000 1.000000000000 C5 C 0.361045520000 0.711600550000 0.627810800000 1.000000000000 C6 C 0.247423630000 0.670477570000 0.626494670000 1.000000000000 C7 C 0.245623480000 0.592591550000 0.626759510000 1.000000000000 C8 C 0.355531880000 0.549324740000 0.628290120000 1.000000000000 C9 C 0.029329780000 0.512877920000 0.624378170000 1.000000000000 C10 C 0.012334500000 0.590384930000 0.623817610000 1.000000000000 C11 C -0.102714490000 0.630756070000 0.622184150000 1.000000000000 C12 C 0.011539590000 0.672431020000 0.623455290000 1.000000000000 C13 C 0.011505450000 0.750803290000 0.623113410000 1.000000000000 C14 C -0.102854130000 0.792486550000 0.621444590000 1.000000000000 C15 C 0.012113620000 0.832847470000 0.622785430000 1.000000000000 N1 N 0.252797510000 0.912508000000 0.625642010000 1.000000000000 N2 N 0.359231320000 0.792473240000 0.627519310000 1.000000000000 N3 N 0.359338460000 0.630732710000 0.628062070000 1.000000000000 N4 N 0.253072210000 0.510704100000 0.627162940000 1.000000000000 N5 N -0.092275500000 0.548953450000 0.622695260000 1.000000000000 N6 N -0.099724170000 0.711622030000 0.621848570000 1.000000000000 N7 N -0.092594360000 0.874280470000 0.621216490000 1.000000000000 H1 H -0.051420660000 0.943236430000 0.621441800000 1.000000000000 H2 H 0.531382150000 0.873896560000 0.629477310000 1.000000000000 H3 H 0.536202950000 0.711606490000 0.630056380000 1.000000000000 H4 H 0.531530020000 0.549309690000 0.630461760000 1.000000000000 H5 H -0.050998880000 0.480002610000 0.623544700000 1.000000000000 H6 H -0.277819860000 0.630779750000 0.620002550000 1.000000000000 H7 H -0.278016220000 0.792460850000 0.619178330000 1.000000000000 #END data_7a_opt-QR-1-1492-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.5163 _cell_length_b 4.4856 _cell_length_c 12.4508 _cell_angle_alpha 87.3833 _cell_angle_beta 95.1198 _cell_angle_gamma 75.8899 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.804430590000 0.703028730000 0.313007510000 1.000000000000 C2 C 0.438785890000 0.912958940000 0.384290380000 1.000000000000 C3 C 0.506845100000 0.677171660000 0.471801810000 1.000000000000 C4 C 0.427778100000 0.447490550000 0.628178840000 1.000000000000 C5 C 0.272288580000 0.436221460000 0.710117560000 1.000000000000 C6 C 0.346235200000 0.203088470000 0.793365120000 1.000000000000 C7 C 0.270913870000 -0.030174950000 0.949762220000 1.000000000000 C8 C 0.117149520000 -0.051387200000 1.036048570000 1.000000000000 C9 C 0.410185610000 -0.478475580000 1.111010940000 1.000000000000 C10 C 0.504169370000 -0.264606910000 0.955484500000 1.000000000000 C11 C 0.660261710000 -0.256917120000 0.875103620000 1.000000000000 C12 C 0.586265780000 -0.021391210000 0.790790360000 1.000000000000 C13 C 0.664008710000 0.211587520000 0.633447780000 1.000000000000 C14 C 0.820746730000 0.223948310000 0.550424480000 1.000000000000 C15 C 0.744674050000 0.456131520000 0.468728040000 1.000000000000 N1 N 0.580584710000 0.927763770000 0.307352860000 1.000000000000 N2 N 0.354184190000 0.674747690000 0.547755010000 1.000000000000 N3 N 0.193929600000 0.194272870000 0.872515920000 1.000000000000 N4 N 0.182254830000 -0.266290390000 1.114144400000 1.000000000000 N5 N 0.568657790000 -0.490018860000 1.039243090000 1.000000000000 N6 N 0.737448920000 -0.013481940000 0.712750790000 1.000000000000 N7 N 0.891462840000 0.477207830000 0.386154340000 1.000000000000 H1 H 0.918260940000 0.722418130000 0.247506490000 1.000000000000 H2 H 0.261046800000 1.084772850000 0.383231000000 1.000000000000 H3 H 0.095503380000 0.607286060000 0.709134780000 1.000000000000 H4 H -0.060440790000 0.120632040000 1.035119810000 1.000000000000 H5 H 0.458644650000 -0.654774300000 1.177435160000 1.000000000000 H6 H 0.837027900000 -0.427950050000 0.876016680000 1.000000000000 H7 H 0.997536350000 0.052869710000 0.551495590000 1.000000000000 #END data_7a_opt-QR-15-7240-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3384 _cell_length_b 6.2019 _cell_length_c 13.9642 _cell_angle_alpha 90.0 _cell_angle_beta 69.926 _cell_angle_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 0.032147030000 0.336209640000 0.126131580000 1.000000000000 C2 C 0.068783130000 0.661636300000 0.124562880000 1.000000000000 C3 C 0.112065190000 0.552466770000 0.124882880000 1.000000000000 C4 C 0.190070640000 0.554896210000 0.124562420000 1.000000000000 C5 C 0.231302550000 0.668458230000 0.123853660000 1.000000000000 C6 C 0.272449790000 0.555538540000 0.124223380000 1.000000000000 C7 C 0.350448070000 0.554294380000 0.123915640000 1.000000000000 C8 C 0.393840570000 0.664127060000 0.123163640000 1.000000000000 C9 C 0.430176110000 0.339276220000 0.124725040000 1.000000000000 C10 C 0.352545320000 0.321799940000 0.125083120000 1.000000000000 C11 C 0.312077940000 0.206903370000 0.125782380000 1.000000000000 C12 C 0.270394150000 0.320475090000 0.125358320000 1.000000000000 C13 C 0.191913580000 0.319867040000 0.125630320000 1.000000000000 C14 C 0.150131610000 0.205653080000 0.126299280000 1.000000000000 C15 C 0.109759690000 0.319927000000 0.125920480000 1.000000000000 N1 N 0.030071470000 0.559199670000 0.125149960000 1.000000000000 N2 N 0.150324190000 0.666083300000 0.124222100000 1.000000000000 N3 N 0.312293870000 0.667340920000 0.123503490000 1.000000000000 N4 N 0.432450650000 0.562289220000 0.123553110000 1.000000000000 N5 N 0.393993620000 0.217838010000 0.125475850000 1.000000000000 N6 N 0.231102250000 0.209300700000 0.126020620000 1.000000000000 N7 N 0.068232780000 0.215318710000 0.126525530000 1.000000000000 H1 H -0.000797920000 0.255874340000 0.126556020000 1.000000000000 H2 H 0.068836990000 0.837056370000 0.123768280000 1.000000000000 H3 H 0.231376650000 0.843016810000 0.123003410000 1.000000000000 H4 H 0.393929550000 0.839550950000 0.122226440000 1.000000000000 H5 H 0.463058480000 0.259432280000 0.125048120000 1.000000000000 H6 H 0.311970590000 0.032348670000 0.126678520000 1.000000000000 H7 H 0.150092550000 0.031111150000 0.127113960000 1.000000000000 #END data_7a_opt-QR-2-6513-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0656 _cell_length_b 17.4564 _cell_length_c 6.2102 _cell_angle_alpha 63.8302 _cell_angle_beta 52.9508 _cell_angle_gamma 50.0134 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 0.884834600000 0.936782560000 0.379847670000 1.000000000000 C2 C 1.034800290000 0.864177160000 0.014315830000 1.000000000000 C3 C 1.205167140000 0.777418230000 0.082544180000 1.000000000000 C4 C 1.514917410000 0.621467520000 0.003758150000 1.000000000000 C5 C 1.680143570000 0.539234040000 -0.151571340000 1.000000000000 C6 C 1.841990990000 0.456759180000 -0.077467020000 1.000000000000 C7 C 2.151675100000 0.300803160000 -0.152511260000 1.000000000000 C8 C 2.325303140000 0.214261930000 -0.306096770000 1.000000000000 C9 C 2.465569440000 0.141004860000 -0.012976460000 1.000000000000 C10 C 2.157060310000 0.296165620000 0.080720010000 1.000000000000 C11 C 1.994858210000 0.376849230000 0.236671830000 1.000000000000 C12 C 1.830747550000 0.460414260000 0.162540350000 1.000000000000 C13 C 1.519078760000 0.617321410000 0.239989300000 1.000000000000 C14 C 1.351570980000 0.700639210000 0.396592820000 1.000000000000 C15 C 1.192802110000 0.781581860000 0.320380580000 1.000000000000 N1 N 0.879650500000 0.941376350000 0.155977770000 1.000000000000 N2 N 1.358625810000 0.701155700000 -0.069996080000 1.000000000000 N3 N 2.001642930000 0.377306510000 -0.229623720000 1.000000000000 N4 N 2.477416390000 0.136845540000 -0.240854510000 1.000000000000 N5 N 2.320344960000 0.213113830000 0.145336580000 1.000000000000 N6 N 1.673240900000 0.538743450000 0.313583220000 1.000000000000 N7 N 1.026394210000 0.864405770000 0.467024970000 1.000000000000 H1 H 0.752776270000 1.002480020000 0.493587690000 1.000000000000 H2 H 1.037415420000 0.864397110000 -0.163434850000 1.000000000000 H3 H 1.682706280000 0.539416270000 -0.328350090000 1.000000000000 H4 H 2.327828380000 0.214393380000 -0.483639440000 1.000000000000 H5 H 2.595198460000 0.075116030000 0.035565820000 1.000000000000 H6 H 1.992247960000 0.376736250000 0.413401130000 1.000000000000 H7 H 1.349078500000 0.700382830000 0.573380810000 1.000000000000 #END data_7a_opt-QR-2-4488-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1651 _cell_length_b 15.0007 _cell_length_c 6.2068 _cell_angle_alpha 77.9918 _cell_angle_beta 54.726000000000006 _cell_angle_gamma 115.7164 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 0.254884140000 0.436949230000 0.092098350000 1.000000000000 C2 C 0.247028630000 0.360447440000 0.463322420000 1.000000000000 C3 C 0.248146460000 0.274401630000 0.395775240000 1.000000000000 C4 C 0.245970820000 0.117602300000 0.478248320000 1.000000000000 C5 C 0.242562060000 0.033780180000 0.636836790000 1.000000000000 C6 C 0.243778950000 -0.047957820000 0.563296660000 1.000000000000 C7 C 0.241691730000 -0.204711440000 0.641962500000 1.000000000000 C8 C 0.238389670000 -0.292768890000 0.798822270000 1.000000000000 C9 C 0.243719220000 -0.363264530000 0.503688910000 1.000000000000 C10 C 0.246265820000 -0.207053510000 0.406103700000 1.000000000000 C11 C 0.249687860000 -0.124760210000 0.246916330000 1.000000000000 C12 C 0.248601140000 -0.041867920000 0.320408230000 1.000000000000 C13 C 0.250822430000 0.115919620000 0.239246690000 1.000000000000 C14 C 0.254358570000 0.200903680000 0.079292470000 1.000000000000 C15 C 0.253110330000 0.281071840000 0.154994310000 1.000000000000 N1 N 0.250262140000 0.439166020000 0.318586350000 1.000000000000 N2 N 0.244727090000 0.196523660000 0.551483530000 1.000000000000 N3 N 0.240478580000 -0.128938740000 0.718591680000 1.000000000000 N4 N 0.239327450000 -0.369605210000 0.734211120000 1.000000000000 N5 N 0.247121640000 -0.289546590000 0.342259210000 1.000000000000 N6 N 0.251983600000 0.038053190000 0.166193410000 1.000000000000 N7 N 0.256466210000 0.365500460000 0.005122500000 1.000000000000 H1 H 0.257615180000 0.503958460000 -0.024237100000 1.000000000000 H2 H 0.243358480000 0.358802320000 0.643213780000 1.000000000000 H3 H 0.239061030000 0.032185890000 0.815659700000 1.000000000000 H4 H 0.235032710000 -0.294322960000 0.978347630000 1.000000000000 H5 H 0.244316490000 -0.428764720000 0.455783180000 1.000000000000 H6 H 0.253119870000 -0.123154330000 0.068172700000 1.000000000000 H7 H 0.257930810000 0.202466170000 -0.099578440000 1.000000000000 #END data_7a_opt-QR-2-13143-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.945 _cell_length_b 15.0045 _cell_length_c 6.2121 _cell_angle_alpha 102.019 _cell_angle_beta 116.3847 _cell_angle_gamma 53.1682 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 0.260594800000 0.245246470000 0.220244640000 1.000000000000 C2 C 0.245653030000 0.176906640000 -0.147791000000 1.000000000000 C3 C 0.247985650000 0.089650420000 -0.080668480000 1.000000000000 C4 C 0.244107300000 -0.064940960000 -0.162238950000 1.000000000000 C5 C 0.237399370000 -0.145151300000 -0.319573700000 1.000000000000 C6 C 0.240040330000 -0.228222920000 -0.246447870000 1.000000000000 C7 C 0.236286830000 -0.382860240000 -0.324280550000 1.000000000000 C8 C 0.229553090000 -0.467332210000 -0.480033030000 1.000000000000 C9 C 0.241465860000 -0.543911050000 -0.186389820000 1.000000000000 C10 C 0.245877090000 -0.390225160000 -0.089919770000 1.000000000000 C11 C 0.252582960000 -0.311544080000 0.067989360000 1.000000000000 C12 C 0.249834870000 -0.227342620000 -0.005293320000 1.000000000000 C13 C 0.253591810000 -0.071728670000 0.074873380000 1.000000000000 C14 C 0.260237590000 0.009597100000 0.233382420000 1.000000000000 C15 C 0.257520520000 0.091153310000 0.158096070000 1.000000000000 N1 N 0.251662310000 0.252309700000 -0.004385170000 1.000000000000 N2 N 0.241514500000 0.015319060000 -0.235006020000 1.000000000000 N3 N 0.233443550000 -0.305678130000 -0.400573750000 1.000000000000 N4 N 0.231971780000 -0.545312360000 -0.415579690000 1.000000000000 N5 N 0.248280210000 -0.473836060000 -0.026156310000 1.000000000000 N6 N 0.256263890000 -0.150934520000 0.147582030000 1.000000000000 N7 N 0.263731420000 0.172130660000 0.306564380000 1.000000000000 H1 H 0.265305760000 0.309558490000 0.335290050000 1.000000000000 H2 H 0.238512730000 0.179119520000 -0.326232620000 1.000000000000 H3 H 0.230160690000 -0.142911110000 -0.497190890000 1.000000000000 H4 H 0.222105910000 -0.465051480000 -0.658622950000 1.000000000000 H5 H 0.243315420000 -0.610224440000 -0.138466280000 1.000000000000 H6 H 0.259922570000 -0.313765730000 0.245646230000 1.000000000000 H7 H 0.267418660000 0.007324630000 0.410932160000 1.000000000000 #END data_7a_opt-QR-15-6731-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2069 _cell_length_b 29.3102 _cell_length_c 13.5744 _cell_angle_alpha 90.0 _cell_angle_beta 105.0716 _cell_angle_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 0.155088320000 0.870511120000 0.876895870000 1.000000000000 C2 C 0.478042910000 0.906969800000 0.873380570000 1.000000000000 C3 C 0.369323060000 0.950336430000 0.874276480000 1.000000000000 C4 C 0.371218250000 1.028363790000 0.873875390000 1.000000000000 C5 C 0.483761610000 1.069547540000 0.872558930000 1.000000000000 C6 C 0.371330060000 1.110769150000 0.873480290000 1.000000000000 C7 C 0.369557730000 1.188782470000 0.873115530000 1.000000000000 C8 C 0.478434260000 1.232113980000 0.871866850000 1.000000000000 C9 C 0.155376140000 1.268696800000 0.874763930000 1.000000000000 C10 C 0.138561220000 1.191044060000 0.875345300000 1.000000000000 C11 C 0.024681670000 1.150631090000 0.876681720000 1.000000000000 C12 C 0.137813630000 1.108854920000 0.875814140000 1.000000000000 C13 C 0.137772840000 1.030352960000 0.876237610000 1.000000000000 C14 C 0.024591640000 0.988606780000 0.877610050000 1.000000000000 C15 C 0.138389090000 0.948161430000 0.876663810000 1.000000000000 N1 N 0.376568540000 0.868297150000 0.874632430000 1.000000000000 N2 N 0.481923590000 0.988548890000 0.872930570000 1.000000000000 N3 N 0.482136730000 1.150542050000 0.872203230000 1.000000000000 N4 N 0.376976400000 1.270826620000 0.872643960000 1.000000000000 N5 N 0.034964310000 1.232578040000 0.876103550000 1.000000000000 N6 N 0.027653780000 1.069613610000 0.877125580000 1.000000000000 N7 N 0.034783190000 0.906674990000 0.877962050000 1.000000000000 H1 H 0.075548960000 0.837588550000 0.877955570000 1.000000000000 H2 H 0.652281960000 0.906929160000 0.871602010000 1.000000000000 H3 H 0.657185300000 1.069508280000 0.870852300000 1.000000000000 H4 H 0.652760630000 1.232083290000 0.870249440000 1.000000000000 H5 H 0.075792390000 1.301633390000 0.875305620000 1.000000000000 H6 H -0.148767540000 1.150649950000 0.878327740000 1.000000000000 H7 H -0.148791810000 0.988676670000 0.879347140000 1.000000000000 #END data_7a_opt-QR-15-9321-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3558 _cell_length_b 6.2022 _cell_length_c 16.1314 _cell_angle_alpha 90.0 _cell_angle_beta 54.2023 _cell_angle_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 0.050526180000 0.979550130000 0.122146020000 1.000000000000 C2 C 0.085307540000 1.304785510000 0.127045080000 1.000000000000 C3 C 0.129052840000 1.195630280000 0.125663940000 1.000000000000 C4 C 0.206832870000 1.198052720000 0.126055950000 1.000000000000 C5 C 0.247357030000 1.311538580000 0.127847220000 1.000000000000 C6 C 0.288986800000 1.198646990000 0.126419100000 1.000000000000 C7 C 0.366790780000 1.197399940000 0.126756860000 1.000000000000 C8 C 0.409483250000 1.307175390000 0.128442030000 1.000000000000 C9 C 0.447422940000 0.982449410000 0.124164030000 1.000000000000 C10 C 0.370115030000 0.965017820000 0.123534670000 1.000000000000 C11 C 0.330361520000 0.850169470000 0.121731300000 1.000000000000 C12 C 0.288185940000 0.963694390000 0.123096250000 1.000000000000 C13 C 0.209930810000 0.963139020000 0.122690530000 1.000000000000 C14 C 0.168873520000 0.848988420000 0.120853150000 1.000000000000 C15 C 0.128007870000 0.963230710000 0.122288510000 1.000000000000 N1 N 0.047234990000 1.202400530000 0.125367830000 1.000000000000 N2 N 0.166600840000 1.309190900000 0.127477650000 1.000000000000 N3 N 0.328130010000 1.310389490000 0.128158380000 1.000000000000 N4 N 0.448534040000 1.205369630000 0.127231190000 1.000000000000 N5 N 0.411976210000 0.861076070000 0.122329370000 1.000000000000 N6 N 0.249602410000 0.852595070000 0.121317550000 1.000000000000 N7 N 0.087144800000 0.858687850000 0.120563680000 1.000000000000 H1 H 0.018098550000 0.899222020000 0.120772490000 1.000000000000 H2 H 0.084414570000 1.480120200000 0.129567720000 1.000000000000 H3 H 0.246503620000 1.486027480000 0.130291850000 1.000000000000 H4 H 0.408659110000 1.482513350000 0.130831890000 1.000000000000 H5 H 0.480619080000 0.902625400000 0.123274880000 1.000000000000 H6 H 0.331173560000 0.675704260000 0.119329580000 1.000000000000 H7 H 0.169757840000 0.674522240000 0.118361980000 1.000000000000 #END data_7a_opt-QR-2-9085-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.8583 _cell_length_b 6.2069 _cell_length_c 17.372 _cell_angle_alpha 57.5315 _cell_angle_beta 108.32470000000002 _cell_angle_gamma 77.6654 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 0.742616160000 0.169365400000 0.824115160000 1.000000000000 C2 C 0.750504710000 0.598532170000 0.753167270000 1.000000000000 C3 C 0.749435630000 0.619957340000 0.666223450000 1.000000000000 C4 C 0.751705540000 0.854482580000 0.510815630000 1.000000000000 C5 C 0.755156640000 1.088983630000 0.429346100000 1.000000000000 C6 C 0.753998580000 1.100315780000 0.346649080000 1.000000000000 C7 C 0.756175980000 1.331208110000 0.191213830000 1.000000000000 C8 C 0.759520930000 1.568481320000 0.105438110000 1.000000000000 C9 C 0.754245180000 1.356803960000 0.031033310000 1.000000000000 C10 C 0.751631200000 1.108624890000 0.185589460000 1.000000000000 C11 C 0.748147590000 0.875095020000 0.265511080000 1.000000000000 C12 C 0.749174090000 0.862857690000 0.349275820000 1.000000000000 C13 C 0.746881690000 0.628734070000 0.505651770000 1.000000000000 C14 C 0.743289340000 0.392015090000 0.588192190000 1.000000000000 C15 C 0.744498630000 0.384307810000 0.669358050000 1.000000000000 N1 N 0.747248820000 0.382535730000 0.829660880000 1.000000000000 N2 N 0.752891160000 0.845596870000 0.590710680000 1.000000000000 N3 N 0.757347810000 1.328929700000 0.267943750000 1.000000000000 N4 N 0.758635400000 1.583174710000 0.027842070000 1.000000000000 N5 N 0.750821440000 1.129570940000 0.102380950000 1.000000000000 N6 N 0.745767540000 0.636549620000 0.426862380000 1.000000000000 N7 N 0.741087700000 0.157816110000 0.751450520000 1.000000000000 H1 H 0.739860710000 -0.007657460000 0.889227430000 1.000000000000 H2 H 0.754161520000 0.771300550000 0.754159520000 1.000000000000 H3 H 0.758654930000 1.261014150000 0.430279520000 1.000000000000 H4 H 0.762863450000 1.741537220000 0.106305160000 1.000000000000 H5 H 0.753700270000 1.376003890000 -0.034968910000 1.000000000000 H6 H 0.744736850000 0.702930050000 0.264656390000 1.000000000000 H7 H 0.739728060000 0.220122930000 0.587178610000 1.000000000000 #END data_7a_opt-QR-61-2239-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3406 _cell_length_b 6.2069 _cell_length_c 13.1182 _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 0.801112680000 0.413835880000 0.625546720000 1.000000000000 C2 C 0.837612510000 0.089066260000 0.622627270000 1.000000000000 C3 C 0.880906590000 0.198467310000 0.623638580000 1.000000000000 C4 C 0.958843910000 0.196696350000 0.623693940000 1.000000000000 C5 C 1.000007320000 0.083574800000 0.622739570000 1.000000000000 C6 C 1.041162130000 0.196752290000 0.623796280000 1.000000000000 C7 C 1.119109530000 0.198654130000 0.623875220000 1.000000000000 C8 C 1.162404890000 0.089268230000 0.623005780000 1.000000000000 C9 C 1.198890300000 0.414123740000 0.625739200000 1.000000000000 C10 C 1.121311290000 0.430928580000 0.625854610000 1.000000000000 C11 C 1.080924530000 0.545376400000 0.626816920000 1.000000000000 C12 C 1.039215370000 0.431567370000 0.625832870000 1.000000000000 C13 C 0.960773700000 0.431514700000 0.625811590000 1.000000000000 C14 C 0.919072910000 0.545272000000 0.626802160000 1.000000000000 C15 C 0.878677550000 0.430753930000 0.625767870000 1.000000000000 N1 N 0.798958880000 0.191068360000 0.623535420000 1.000000000000 N2 N 0.919088130000 0.085259030000 0.622651780000 1.000000000000 N3 N 1.080930250000 0.085372450000 0.622865180000 1.000000000000 N4 N 1.201050640000 0.191326230000 0.623885090000 1.000000000000 N5 N 1.162774980000 0.535160990000 0.626734300000 1.000000000000 N6 N 0.999995620000 0.542302530000 0.626800700000 1.000000000000 N7 N 0.837209360000 0.534906310000 0.626696290000 1.000000000000 H1 H 0.768208520000 0.493861340000 0.626338010000 1.000000000000 H2 H 0.837596520000 -0.086197900000 0.621031600000 1.000000000000 H3 H 1.000010030000 -0.090790600000 0.621240330000 1.000000000000 H4 H 1.162419700000 -0.086013960000 0.621575150000 1.000000000000 H5 H 1.231780700000 0.494165620000 0.626384590000 1.000000000000 H6 H 1.080894470000 0.719754000000 0.628280740000 1.000000000000 H7 H 0.919097600000 0.719635870000 0.628336760000 1.000000000000 #END data_7a_opt-QR-2-9348-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.1462 _cell_length_b 7.7312 _cell_length_c 15.2411 _cell_angle_alpha 121.5161 _cell_angle_beta 56.2951 _cell_angle_gamma 142.3485 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 0.649807250000 0.470648360000 0.035430990000 1.000000000000 C2 C 0.287936750000 0.255232020000 0.108612370000 1.000000000000 C3 C 0.353730600000 0.494022300000 0.195229460000 1.000000000000 C4 C 0.273222680000 0.725258610000 0.351251470000 1.000000000000 C5 C 0.118497300000 0.735390670000 0.433661070000 1.000000000000 C6 C 0.190149910000 0.971461910000 0.516010250000 1.000000000000 C7 C 0.113348660000 1.206403480000 0.672018530000 1.000000000000 C8 C -0.039778250000 1.226725130000 0.758680130000 1.000000000000 C9 C 0.248337790000 1.659976270000 0.831702420000 1.000000000000 C10 C 0.343488580000 1.444882550000 0.676416010000 1.000000000000 C11 C 0.498803540000 1.438423290000 0.595540810000 1.000000000000 C12 C 0.427074240000 1.200128270000 0.512057830000 1.000000000000 C13 C 0.506221520000 0.965617400000 0.355046540000 1.000000000000 C14 C 0.662172720000 0.954544870000 0.271505270000 1.000000000000 C15 C 0.588394540000 0.719431820000 0.190685540000 1.000000000000 N1 N 0.429061160000 0.241612390000 0.031192360000 1.000000000000 N2 N 0.201890380000 0.495090750000 0.271699020000 1.000000000000 N3 N 0.038602920000 0.979190740000 0.595614960000 1.000000000000 N4 N 0.023293160000 1.444147890000 0.836042010000 1.000000000000 N5 N 0.405857910000 1.672833190000 0.759433600000 1.000000000000 N6 N 0.577455340000 1.193456930000 0.433514930000 1.000000000000 N7 N 0.734506410000 0.699531990000 0.107625140000 1.000000000000 H1 H 0.763096920000 0.452268020000 -0.030494290000 1.000000000000 H2 H 0.112605940000 0.080152760000 0.108637980000 1.000000000000 H3 H -0.055955210000 0.561277440000 0.433671020000 1.000000000000 H4 H -0.215087300000 1.051882700000 0.758682170000 1.000000000000 H5 H 0.295149360000 1.838158960000 0.897592610000 1.000000000000 H6 H 0.673262180000 1.612383530000 0.595495100000 1.000000000000 H7 H 0.836617070000 1.128789510000 0.271520840000 1.000000000000 #END data_7a_opt-QR-2-1219-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2071 _cell_length_b 6.9426 _cell_length_c 16.8937 _cell_angle_alpha 82.5512 _cell_angle_beta 56.3156 _cell_angle_gamma 90.0282 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 0.812692850000 0.239024360000 0.507376330000 1.000000000000 C2 C 1.248830440000 0.307638920000 0.433725400000 1.000000000000 C3 C 1.269730080000 0.396362170000 0.347516840000 1.000000000000 C4 C 1.506843650000 0.553179270000 0.191852930000 1.000000000000 C5 C 1.744603840000 0.634395480000 0.109390470000 1.000000000000 C6 C 1.755313730000 0.718848690000 0.027444530000 1.000000000000 C7 C 1.988713930000 0.875714920000 -0.128205930000 1.000000000000 C8 C 2.229183400000 0.961396050000 -0.214914110000 1.000000000000 C9 C 2.013393920000 1.039124510000 -0.287056610000 1.000000000000 C10 C 1.762336600000 0.883354910000 -0.132107320000 1.000000000000 C11 C 1.525539330000 0.803705110000 -0.051184200000 1.000000000000 C12 C 1.513796130000 0.718244690000 0.031882760000 1.000000000000 C13 C 1.277044420000 0.560483340000 0.188523420000 1.000000000000 C14 C 1.036950710000 0.478249470000 0.272101750000 1.000000000000 C15 C 1.029906580000 0.395323230000 0.352513190000 1.000000000000 N1 N 1.029757300000 0.231385390000 0.511160830000 1.000000000000 N2 N 1.498619730000 0.471541150000 0.270983910000 1.000000000000 N3 N 1.987100620000 0.797331130000 -0.052203740000 1.000000000000 N4 N 2.243462120000 1.040521350000 -0.291870580000 1.000000000000 N5 N 1.782982350000 0.968166550000 -0.214704750000 1.000000000000 N6 N 1.284266600000 0.640942220000 0.110458670000 1.000000000000 N7 N 0.800167320000 0.313459400000 0.435573420000 1.000000000000 H1 H 0.633049110000 0.174126000000 0.573297660000 1.000000000000 H2 H 1.424680250000 0.305058800000 0.433331760000 1.000000000000 H3 H 1.919572510000 0.631959720000 0.109014210000 1.000000000000 H4 H 2.405021810000 0.959097870000 -0.215300110000 1.000000000000 H5 H 2.032442450000 1.106341770000 -0.352605550000 1.000000000000 H6 H 1.350508090000 0.806009450000 -0.050746760000 1.000000000000 H7 H 0.862052070000 0.480792500000 0.272443410000 1.000000000000 #END data_7a_opt-QR-15-7692-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3598 _cell_length_b 6.2009 _cell_length_c 13.0847 _cell_angle_alpha 90.0 _cell_angle_beta 91.4643 _cell_angle_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 0.487675550000 0.523537070000 0.624922720000 1.000000000000 C2 C 0.451387050000 0.198143260000 0.629403680000 1.000000000000 C3 C 0.408057330000 0.307204040000 0.627410250000 1.000000000000 C4 C 0.330167860000 0.304626060000 0.626743230000 1.000000000000 C5 C 0.289087960000 0.191004690000 0.628003270000 1.000000000000 C6 C 0.247886540000 0.303826110000 0.625984000000 1.000000000000 C7 C 0.169980940000 0.304939810000 0.625259810000 1.000000000000 C8 C 0.126773360000 0.195020930000 0.626397980000 1.000000000000 C9 C 0.090138380000 0.519724240000 0.621538680000 1.000000000000 C10 C 0.167637610000 0.537350220000 0.621946590000 1.000000000000 C11 C 0.207950220000 0.652306720000 0.620661580000 1.000000000000 C12 C 0.249706870000 0.538830940000 0.622633790000 1.000000000000 C13 C 0.328089120000 0.539578030000 0.623285470000 1.000000000000 C14 C 0.369709780000 0.653844220000 0.621978940000 1.000000000000 C15 C 0.410140840000 0.539670500000 0.623995200000 1.000000000000 N1 N 0.489965930000 0.300613510000 0.628233920000 1.000000000000 N2 N 0.369958700000 0.193533700000 0.628736720000 1.000000000000 N3 N 0.208213470000 0.191990270000 0.627213530000 1.000000000000 N4 N 0.088086640000 0.296765990000 0.624633010000 1.000000000000 N5 N 0.126144080000 0.641216060000 0.620137270000 1.000000000000 N6 N 0.288824820000 0.650040540000 0.621352850000 1.000000000000 N7 N 0.451524970000 0.644321890000 0.622806940000 1.000000000000 H1 H 0.520503970000 0.603921600000 0.623967030000 1.000000000000 H2 H 0.451502950000 0.022772810000 0.631978360000 1.000000000000 H3 H 0.289189530000 0.016494410000 0.630495920000 1.000000000000 H4 H 0.126869070000 0.019633430000 0.628813610000 1.000000000000 H5 H 0.057210010000 0.599512760000 0.620162050000 1.000000000000 H6 H 0.207876620000 0.826814570000 0.618219270000 1.000000000000 H7 H 0.369579150000 0.828340010000 0.619454610000 1.000000000000 #END data_7a_opt-QR-33-432-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.5646 _cell_length_b 29.3484 _cell_length_c 6.1971 _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 0.250175680000 0.237758400000 0.370754170000 1.000000000000 C2 C 0.250392960000 0.201536180000 0.044734040000 1.000000000000 C3 C 0.250262670000 0.158166940000 0.153575190000 1.000000000000 C4 C 0.250150560000 0.080243960000 0.150380760000 1.000000000000 C5 C 0.250097890000 0.039181190000 0.036330970000 1.000000000000 C6 C 0.250009530000 -0.002049200000 0.148961410000 1.000000000000 C7 C 0.249875960000 -0.079971770000 0.149464620000 1.000000000000 C8 C 0.249703350000 -0.123175580000 0.039115240000 1.000000000000 C9 C 0.249961140000 -0.159895740000 0.363867060000 1.000000000000 C10 C 0.250004800000 -0.082363420000 0.382104490000 1.000000000000 C11 C 0.250025180000 -0.042076680000 0.497495410000 1.000000000000 C12 C 0.250018120000 -0.000283900000 0.384223070000 1.000000000000 C13 C 0.250045550000 0.078124690000 0.385586930000 1.000000000000 C14 C 0.250014220000 0.119736210000 0.500298370000 1.000000000000 C15 C 0.250086190000 0.160203020000 0.386304770000 1.000000000000 N1 N 0.250348620000 0.240095740000 0.147624860000 1.000000000000 N2 N 0.250288380000 0.120081270000 0.039483600000 1.000000000000 N3 N 0.249902600000 -0.041717750000 0.036678960000 1.000000000000 N4 N 0.249772370000 -0.161893900000 0.140652050000 1.000000000000 N5 N 0.250055760000 -0.123900980000 0.485751900000 1.000000000000 N6 N 0.249998400000 0.038833760000 0.495855330000 1.000000000000 N7 N 0.250041650000 0.201578440000 0.491406560000 1.000000000000 H1 H 0.250021760000 0.270587090000 0.451491980000 1.000000000000 H2 H 0.250492340000 0.201687280000 -0.130832730000 1.000000000000 H3 H 0.250041950000 0.039321090000 -0.138361430000 1.000000000000 H4 H 0.249526370000 -0.123046680000 -0.136459930000 1.000000000000 H5 H 0.250046660000 -0.192850310000 0.443463280000 1.000000000000 H6 H 0.250167210000 -0.042185560000 0.672187450000 1.000000000000 H7 H 0.249980370000 0.119564840000 0.674970610000 1.000000000000 #END data_7a_opt-QR-15-13947-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2056 _cell_length_b 29.3311 _cell_length_c 14.721 _cell_angle_alpha 90.0 _cell_angle_beta 116.4853 _cell_angle_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 0.459365910000 0.621877710000 0.125305840000 1.000000000000 C2 C 0.784274300000 0.658445110000 0.125426220000 1.000000000000 C3 C 0.674584540000 0.701719390000 0.125404160000 1.000000000000 C4 C 0.676060580000 0.779691050000 0.125426720000 1.000000000000 C5 C 0.789145940000 0.820893890000 0.125544720000 1.000000000000 C6 C 0.675732620000 0.862038410000 0.125492390000 1.000000000000 C7 C 0.673546260000 0.940017650000 0.125526730000 1.000000000000 C8 C 0.782932950000 0.983344920000 0.125682180000 1.000000000000 C9 C 0.457411000000 1.019758020000 0.125308520000 1.000000000000 C10 C 0.440923780000 0.942164210000 0.125305230000 1.000000000000 C11 C 0.326480230000 0.901737570000 0.125211430000 1.000000000000 C12 C 0.440636570000 0.860041080000 0.125320670000 1.000000000000 C13 C 0.441038390000 0.781579800000 0.125313980000 1.000000000000 C14 C 0.327336930000 0.739834210000 0.125264700000 1.000000000000 C15 C 0.442110300000 0.699457670000 0.125317810000 1.000000000000 N1 N 0.682342170000 0.619755540000 0.125380040000 1.000000000000 N2 N 0.787745360000 0.739956660000 0.125469760000 1.000000000000 N3 N 0.787102190000 0.901838940000 0.125608480000 1.000000000000 N4 N 0.680551840000 1.021991910000 0.125573290000 1.000000000000 N5 N 0.336354330000 0.983622090000 0.125192580000 1.000000000000 N6 N 0.329944330000 0.820782890000 0.125250720000 1.000000000000 N7 N 0.338054870000 0.657954140000 0.125280370000 1.000000000000 H1 H 0.379491370000 0.588930720000 0.125321340000 1.000000000000 H2 H 0.959682870000 0.658467390000 0.125512340000 1.000000000000 H3 H 0.963773270000 0.820925620000 0.125685510000 1.000000000000 H4 H 0.958500140000 0.983387240000 0.125899510000 1.000000000000 H5 H 0.377074870000 1.052662880000 0.125204510000 1.000000000000 H6 H 0.151846580000 0.901675370000 0.125016720000 1.000000000000 H7 H 0.152766760000 0.739833080000 0.125153470000 1.000000000000 #END data_7a_opt-QR-5-1954-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3449 _cell_length_b 6.1983 _cell_length_c 8.0722 _cell_angle_alpha 90.0 _cell_angle_beta 54.3292 _cell_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 0.448897800000 0.491963600000 0.748940630000 1.000000000000 C2 C 0.412422640000 0.817315380000 0.748914770000 1.000000000000 C3 C 0.369081360000 0.707733880000 0.749241860000 1.000000000000 C4 C 0.291077780000 0.709589550000 0.749702910000 1.000000000000 C5 C 0.249874050000 0.822896550000 0.749976500000 1.000000000000 C6 C 0.208686930000 0.709595740000 0.750240380000 1.000000000000 C7 C 0.130678280000 0.707744770000 0.750731390000 1.000000000000 C8 C 0.087321600000 0.817324530000 0.751097610000 1.000000000000 C9 C 0.050866910000 0.491986190000 0.751015940000 1.000000000000 C10 C 0.128486300000 0.475101800000 0.750615100000 1.000000000000 C11 C 0.168894010000 0.360428830000 0.750379740000 1.000000000000 C12 C 0.210637200000 0.474397290000 0.750214550000 1.000000000000 C13 C 0.289118020000 0.474402470000 0.749820210000 1.000000000000 C14 C 0.330856490000 0.360429470000 0.749635230000 1.000000000000 C15 C 0.371271530000 0.475076640000 0.749390110000 1.000000000000 N1 N 0.451091210000 0.715114070000 0.748765420000 1.000000000000 N2 N 0.330881620000 0.821151460000 0.749403960000 1.000000000000 N3 N 0.168873270000 0.821156080000 0.750541660000 1.000000000000 N4 N 0.048652050000 0.715127930000 0.751243310000 1.000000000000 N5 N 0.086998760000 0.370752200000 0.750741160000 1.000000000000 N6 N 0.249877600000 0.363466380000 0.750029150000 1.000000000000 N7 N 0.412764600000 0.370733310000 0.749238670000 1.000000000000 H1 H 0.481798650000 0.411830930000 0.748928870000 1.000000000000 H2 H 0.412458090000 0.992853510000 0.748821640000 1.000000000000 H3 H 0.249883570000 0.997572290000 0.750003270000 1.000000000000 H4 H 0.087284280000 0.992862810000 0.751305420000 1.000000000000 H5 H 0.017959070000 0.411841020000 0.751062360000 1.000000000000 H6 H 0.168949870000 0.185784200000 0.750241550000 1.000000000000 H7 H 0.330814160000 0.185775760000 0.749667650000 1.000000000000 #END data_7a_opt-QR-1-870-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2097 _cell_length_b 5.682 _cell_length_c 17.374 _cell_angle_alpha 115.1118 _cell_angle_beta 122.3469 _cell_angle_gamma 111.3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.497112780000 0.514029780000 0.106529740000 1.000000000000 C2 C 0.259879460000 0.485464880000 0.171222600000 1.000000000000 C3 C 0.503651520000 0.492130810000 0.259702790000 1.000000000000 C4 C 0.731565780000 0.487915720000 0.414309090000 1.000000000000 C5 C 0.733004160000 0.476715150000 0.493362670000 1.000000000000 C6 C 0.974394160000 0.483739680000 0.577677700000 1.000000000000 C7 C 1.206239310000 0.479863820000 0.732381960000 1.000000000000 C8 C 1.218065170000 0.469018800000 0.815803720000 1.000000000000 C9 C 1.669680460000 0.492709060000 0.895587900000 1.000000000000 C10 C 1.458906410000 0.498228540000 0.742104160000 1.000000000000 C11 C 1.461200840000 0.509559250000 0.664639330000 1.000000000000 C12 C 1.217662990000 0.502730820000 0.579280170000 1.000000000000 C13 C 0.986472410000 0.506965200000 0.423700930000 1.000000000000 C14 C 0.984252900000 0.518450380000 0.343635660000 1.000000000000 C15 C 0.743705940000 0.511300750000 0.260812070000 1.000000000000 N1 N 0.254235180000 0.495862990000 0.096962940000 1.000000000000 N2 N 0.496098350000 0.480903730000 0.332789170000 1.000000000000 N3 N 0.973609120000 0.472797550000 0.654012410000 1.000000000000 N4 N 1.440120710000 0.475052320000 0.894816360000 1.000000000000 N5 N 1.691497490000 0.504221170000 0.826743750000 1.000000000000 N6 N 1.219539490000 0.513807540000 0.504070330000 1.000000000000 N7 N 0.732061420000 0.522057740000 0.181028890000 1.000000000000 H1 H 0.485222050000 0.522563230000 0.043227110000 1.000000000000 H2 H 0.073832890000 0.471150230000 0.167048330000 1.000000000000 H3 H 0.548109750000 0.462758290000 0.489311200000 1.000000000000 H4 H 1.032540420000 0.455316910000 0.811860730000 1.000000000000 H5 H 1.851342190000 0.497134300000 0.962646900000 1.000000000000 H6 H 1.645854190000 0.523328790000 0.668577000000 1.000000000000 H7 H 1.169297190000 0.532538580000 0.347773190000 1.000000000000 #END data_7a_opt-QR-14-6428-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2098 _cell_length_b 13.1152 _cell_length_c 14.987 _cell_angle_alpha 90.0 _cell_angle_beta 78.0481 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.907566790000 0.128709530000 0.826766190000 1.000000000000 C2 C 1.268737590000 0.123552840000 0.753913650000 1.000000000000 C3 C 1.202921930000 0.124210420000 0.667218710000 1.000000000000 C4 C 1.283066090000 0.122678860000 0.511249100000 1.000000000000 C5 C 1.437433130000 0.120395210000 0.428943430000 1.000000000000 C6 C 1.365740570000 0.121129230000 0.346528620000 1.000000000000 C7 C 1.442195640000 0.119655900000 0.190566890000 1.000000000000 C8 C 1.594998050000 0.117402330000 0.103975300000 1.000000000000 C9 C 1.307113120000 0.120872380000 0.030807410000 1.000000000000 C10 C 1.212346790000 0.122633430000 0.186010470000 1.000000000000 C11 C 1.057384080000 0.124939780000 0.266786980000 1.000000000000 C12 C 1.129185990000 0.124279570000 0.350301480000 1.000000000000 C13 C 1.050404980000 0.125825570000 0.507238720000 1.000000000000 C14 C 0.894829810000 0.128182790000 0.590662360000 1.000000000000 C15 C 0.968625010000 0.127432710000 0.671543450000 1.000000000000 N1 N 1.127970990000 0.125709490000 0.831210810000 1.000000000000 N2 N 1.354400900000 0.121942320000 0.590866440000 1.000000000000 N3 N 1.516965910000 0.118896450000 0.267011100000 1.000000000000 N4 N 1.531871500000 0.117963450000 0.026583600000 1.000000000000 N5 N 1.149906490000 0.123160200000 0.102996840000 1.000000000000 N6 N 0.979147860000 0.126527580000 0.428731140000 1.000000000000 N7 N 0.822892780000 0.129671950000 0.754470530000 1.000000000000 H1 H 0.794575470000 0.130507290000 0.892558320000 1.000000000000 H2 H 1.443802870000 0.121182690000 0.754022000000 1.000000000000 H3 H 1.611655200000 0.118093790000 0.429047230000 1.000000000000 H4 H 1.770105450000 0.115189650000 0.104042780000 1.000000000000 H5 H 1.260206840000 0.121231890000 -0.035066280000 1.000000000000 H6 H 0.883162200000 0.127192200000 0.266744920000 1.000000000000 H7 H 0.720639190000 0.130513550000 0.590507680000 1.000000000000 #END data_7a_opt-QR-14-984-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2111 _cell_length_b 13.111 _cell_length_c 14.9956 _cell_angle_alpha 90.0 _cell_angle_beta 77.8928 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.166518180000 0.123072940000 0.530251620000 1.000000000000 C2 C -0.195300110000 0.118826770000 0.602852480000 1.000000000000 C3 C -0.130581700000 0.120785870000 0.689629160000 1.000000000000 C4 C -0.212548900000 0.121521230000 0.845604390000 1.000000000000 C5 C -0.367826610000 0.120369280000 0.927819460000 1.000000000000 C6 C -0.297162670000 0.122329060000 1.010322350000 1.000000000000 C7 C -0.375460580000 0.123126250000 1.166299420000 1.000000000000 C8 C -0.529201140000 0.122092690000 1.252809810000 1.000000000000 C9 C -0.242385290000 0.126773030000 1.326218570000 1.000000000000 C10 C -0.145806410000 0.126284470000 1.171027790000 1.000000000000 C11 C 0.010032300000 0.127463790000 1.090336970000 1.000000000000 C12 C -0.060699250000 0.125533950000 1.006729480000 1.000000000000 C13 C 0.019897140000 0.124814350000 0.849781370000 1.000000000000 C14 C 0.176394680000 0.126029050000 0.766460960000 1.000000000000 C15 C 0.103613560000 0.124054630000 0.685486770000 1.000000000000 N1 N -0.053690590000 0.119915250000 0.525632370000 1.000000000000 N2 N -0.282897490000 0.119568910000 0.765898710000 1.000000000000 N3 N -0.449260140000 0.121211250000 1.089755820000 1.000000000000 N4 N -0.467042060000 0.123831910000 1.330280670000 1.000000000000 N5 N -0.084399730000 0.128048160000 1.254126280000 1.000000000000 N6 N 0.090202330000 0.126714870000 0.928391080000 1.000000000000 N7 N 0.250258990000 0.125139900000 0.602644250000 1.000000000000 H1 H 0.280222320000 0.123947020000 0.464510390000 1.000000000000 H2 H -0.370268610000 0.116368360000 0.602610670000 1.000000000000 H3 H -0.541936190000 0.117995750000 0.927592000000 1.000000000000 H4 H -0.704217690000 0.119791430000 1.252602650000 1.000000000000 H5 H -0.196296520000 0.128121690000 1.392147890000 1.000000000000 H6 H 0.184148170000 0.129802490000 1.090516580000 1.000000000000 H7 H 0.350489240000 0.128423110000 0.766737140000 1.000000000000 #END data_7a_opt-QR-9-1143-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2068 _cell_length_b 29.3581 _cell_length_c 6.9099 _cell_angle_alpha 90.0 _cell_angle_beta 71.4472 _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 0.366277520000 0.878385100000 0.106437970000 1.000000000000 C2 C 0.046182400000 0.841891700000 0.093852970000 1.000000000000 C3 C 0.154461770000 0.798623910000 0.097140670000 1.000000000000 C4 C 0.153317610000 0.720730140000 0.095785770000 1.000000000000 C5 C 0.042031360000 0.679588620000 0.091021700000 1.000000000000 C6 C 0.153995730000 0.638467550000 0.094457110000 1.000000000000 C7 C 0.156481010000 0.560570720000 0.093231650000 1.000000000000 C8 C 0.048845140000 0.517288470000 0.088677150000 1.000000000000 C9 C 0.369775880000 0.480857220000 0.099510180000 1.000000000000 C10 C 0.385730330000 0.558383760000 0.101464690000 1.000000000000 C11 C 0.498343640000 0.598753320000 0.106285650000 1.000000000000 C12 C 0.385689990000 0.640427790000 0.102955490000 1.000000000000 C13 C 0.384991140000 0.718816600000 0.104317000000 1.000000000000 C14 C 0.496862640000 0.760510300000 0.109226530000 1.000000000000 C15 C 0.383580900000 0.800861080000 0.105732070000 1.000000000000 N1 N 0.146500770000 0.880527360000 0.098247620000 1.000000000000 N2 N 0.043092930000 0.760460340000 0.092357320000 1.000000000000 N3 N 0.044410790000 0.598723620000 0.089807760000 1.000000000000 N4 N 0.149897320000 0.478670340000 0.091623170000 1.000000000000 N5 N 0.488918560000 0.516947790000 0.104426940000 1.000000000000 N6 N 0.494603930000 0.679634870000 0.107669470000 1.000000000000 N7 N 0.485978810000 0.842312200000 0.110304910000 1.000000000000 H1 H 0.444869730000 0.911275240000 0.110057680000 1.000000000000 H2 H -0.126705270000 0.841885760000 0.087416950000 1.000000000000 H3 H -0.130046290000 0.679575940000 0.084750070000 1.000000000000 H4 H -0.124158170000 0.517261710000 0.082539930000 1.000000000000 H5 H 0.449062690000 0.447983530000 0.101710870000 1.000000000000 H6 H 0.670441900000 0.598792370000 0.112462270000 1.000000000000 H7 H 0.668910330000 0.760485910000 0.115552670000 1.000000000000 #END data_7a_opt-QR-14-773-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8292 _cell_length_b 59.4358 _cell_length_c 6.2226 _cell_angle_alpha 90.0 _cell_angle_beta 122.281 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.841172190000 0.775183530000 0.571327820000 1.000000000000 C2 C 0.816865120000 0.793217170000 0.239637260000 1.000000000000 C3 C 0.841074300000 0.814568310000 0.356407610000 1.000000000000 C4 C 0.863494270000 0.853022990000 0.361654330000 1.000000000000 C5 C 0.863629040000 0.873347720000 0.248841830000 1.000000000000 C6 C 0.887555970000 0.893639710000 0.369242780000 1.000000000000 C7 C 0.910339980000 0.932093250000 0.378282430000 1.000000000000 C8 C 0.911659840000 0.953473030000 0.269576030000 1.000000000000 C9 C 0.955971170000 0.971437560000 0.607585620000 1.000000000000 C10 C 0.935450570000 0.933167610000 0.617925590000 1.000000000000 C11 C 0.935832240000 0.913227890000 0.732247960000 1.000000000000 C12 C 0.911865650000 0.892659530000 0.611182590000 1.000000000000 C13 C 0.889105900000 0.853955280000 0.603954920000 1.000000000000 C14 C 0.889237670000 0.833364990000 0.717511380000 1.000000000000 C15 C 0.865412460000 0.813450550000 0.595802290000 1.000000000000 N1 N 0.816680400000 0.774140380000 0.341359020000 1.000000000000 N2 N 0.840167790000 0.833422760000 0.243184890000 1.000000000000 N3 N 0.887492370000 0.913273550000 0.258119260000 1.000000000000 N4 N 0.933526820000 0.972533500000 0.378276670000 1.000000000000 N5 N 0.958219830000 0.953614560000 0.729050450000 1.000000000000 N6 N 0.912298220000 0.873298160000 0.721782300000 1.000000000000 N7 N 0.864594180000 0.792977660000 0.699455640000 1.000000000000 H1 H 0.840443260000 0.758940170000 0.650906530000 1.000000000000 H2 H 0.798113850000 0.793227010000 0.058888140000 1.000000000000 H3 H 0.845247600000 0.873361720000 0.069080760000 1.000000000000 H4 H 0.893525240000 0.953492170000 0.089001510000 1.000000000000 H5 H 0.973750600000 0.987665520000 0.693032760000 1.000000000000 H6 H 0.953926810000 0.913194910000 0.911901910000 1.000000000000 H7 H 0.907794000000 0.833365290000 0.897321960000 1.000000000000 #END data_7a_opt-QR-15-7291-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3237 _cell_length_b 6.1989 _cell_length_c 13.6811 _cell_angle_alpha 90.0 _cell_angle_beta 73.6602 _cell_angle_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 0.106187980000 0.525733090000 0.122176400000 1.000000000000 C2 C 0.142331640000 0.200702330000 0.125564280000 1.000000000000 C3 C 0.185705680000 0.310486590000 0.124980260000 1.000000000000 C4 C 0.263586010000 0.309096090000 0.125769340000 1.000000000000 C5 C 0.304591860000 0.196048750000 0.127293750000 1.000000000000 C6 C 0.345838230000 0.309560610000 0.126620470000 1.000000000000 C7 C 0.423712360000 0.311864360000 0.127398630000 1.000000000000 C8 C 0.466863550000 0.202568690000 0.128939820000 1.000000000000 C9 C 0.503671250000 0.527999460000 0.126031050000 1.000000000000 C10 C 0.426177190000 0.544438090000 0.125126230000 1.000000000000 C11 C 0.385938360000 0.658837510000 0.123608980000 1.000000000000 C12 C 0.344124510000 0.544674210000 0.124331410000 1.000000000000 C13 C 0.265754190000 0.544221690000 0.123584890000 1.000000000000 C14 C 0.224185930000 0.657923030000 0.122104630000 1.000000000000 C15 C 0.183706410000 0.543056690000 0.122796930000 1.000000000000 N1 N 0.103817560000 0.302642320000 0.124230820000 1.000000000000 N2 N 0.223745460000 0.197332470000 0.126415570000 1.000000000000 N3 N 0.385461140000 0.198263800000 0.128115760000 1.000000000000 N4 N 0.505596900000 0.304951620000 0.128299220000 1.000000000000 N5 N 0.467728230000 0.648993760000 0.124476190000 1.000000000000 N6 N 0.305056460000 0.655347970000 0.122909150000 1.000000000000 N7 N 0.142380480000 0.647141810000 0.121430630000 1.000000000000 H1 H 0.073377430000 0.605660230000 0.121175020000 1.000000000000 H2 H 0.142136630000 0.025210540000 0.127199950000 1.000000000000 H3 H 0.304411800000 0.021442140000 0.128981490000 1.000000000000 H4 H 0.466682370000 0.027089380000 0.130732370000 1.000000000000 H5 H 0.536639710000 0.608306420000 0.125517940000 1.000000000000 H6 H 0.386106800000 0.833439600000 0.121862400000 1.000000000000 H7 H 0.224407560000 0.832519660000 0.120436890000 1.000000000000 #END data_7a_opt-QR-15-12400-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2076 _cell_length_b 29.3218 _cell_length_c 15.4006 _cell_angle_alpha 90.0 _cell_angle_beta 121.25030000000001 _cell_angle_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 0.425688590000 1.075846890000 0.624067170000 1.000000000000 C2 C 0.753376710000 1.039527050000 0.625902920000 1.000000000000 C3 C 0.644096950000 0.996144080000 0.625549400000 1.000000000000 C4 C 0.647415460000 0.918139410000 0.625926710000 1.000000000000 C5 C 0.762042340000 0.877027810000 0.626655440000 1.000000000000 C6 C 0.648969560000 0.835775780000 0.626279860000 1.000000000000 C7 C 0.648588340000 0.757777790000 0.626633670000 1.000000000000 C8 C 0.759417130000 0.714523200000 0.627295690000 1.000000000000 C9 C 0.433497780000 0.677825750000 0.626063480000 1.000000000000 C10 C 0.414988490000 0.755429370000 0.625584440000 1.000000000000 C11 C 0.299023740000 0.795787310000 0.624847920000 1.000000000000 C12 C 0.412661420000 0.837584920000 0.625148440000 1.000000000000 C13 C 0.411125710000 0.916066620000 0.624757240000 1.000000000000 C14 C 0.295785120000 0.957740620000 0.623968740000 1.000000000000 C15 C 0.410212770000 0.998218040000 0.624350790000 1.000000000000 N1 N 0.649918490000 1.078142060000 0.625194710000 1.000000000000 N2 N 0.758789960000 0.958007150000 0.626307260000 1.000000000000 N3 N 0.761768660000 0.796052950000 0.626981410000 1.000000000000 N4 N 0.657561810000 0.675779280000 0.627040700000 1.000000000000 N5 N 0.311029420000 0.713873220000 0.625344340000 1.000000000000 N6 N 0.300431220000 0.876758740000 0.624410050000 1.000000000000 N7 N 0.304507810000 1.039646920000 0.623607340000 1.000000000000 H1 H 0.344437060000 1.108727360000 0.623432600000 1.000000000000 H2 H 0.929754910000 1.039635850000 0.626799930000 1.000000000000 H3 H 0.937458300000 0.877133540000 0.627457430000 1.000000000000 H4 H 0.935632330000 0.714617320000 0.628034720000 1.000000000000 H5 H 0.353684090000 0.644857240000 0.625898820000 1.000000000000 H6 H 0.123667850000 0.795708640000 0.624084260000 1.000000000000 H7 H 0.120295050000 0.957594490000 0.623129260000 1.000000000000 #END data_7a_opt-QR-9-7-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7629 _cell_length_b 58.7318 _cell_length_c 6.2251 _cell_angle_alpha 90.0 _cell_angle_beta 59.3584 _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 0.115016040000 0.724175260000 0.803071500000 1.000000000000 C2 C 0.083088680000 0.705924290000 1.136290660000 1.000000000000 C3 C 0.103743820000 0.684308790000 1.021126560000 1.000000000000 C4 C 0.117557260000 0.645378310000 1.018855340000 1.000000000000 C5 C 0.111689180000 0.624810690000 1.133370490000 1.000000000000 C6 C 0.132415680000 0.604261020000 1.014452750000 1.000000000000 C7 C 0.146600030000 0.565331860000 1.008413080000 1.000000000000 C8 C 0.141847310000 0.543695250000 1.118874270000 1.000000000000 C9 C 0.185786540000 0.525502070000 0.782047030000 1.000000000000 C10 C 0.174007320000 0.564243680000 0.768740850000 1.000000000000 C11 C 0.180124310000 0.584428680000 0.652821140000 1.000000000000 C12 C 0.159559330000 0.605250250000 0.772333720000 1.000000000000 C13 C 0.145575730000 0.644428170000 0.776488960000 1.000000000000 C14 C 0.151638480000 0.665269090000 0.661274930000 1.000000000000 C15 C 0.130952750000 0.685435170000 0.781504040000 1.000000000000 N1 N 0.088311500000 0.725237610000 1.033036020000 1.000000000000 N2 N 0.097258990000 0.665226810000 1.135896710000 1.000000000000 N3 N 0.126574690000 0.584392020000 1.127214640000 1.000000000000 N4 N 0.160495910000 0.524401080000 1.011625180000 1.000000000000 N5 N 0.193298760000 0.543542850000 0.659179840000 1.000000000000 N6 N 0.165582880000 0.624849710000 0.660154850000 1.000000000000 N7 N 0.135952340000 0.706154500000 0.676197000000 1.000000000000 H1 H 0.118947710000 0.740614710000 0.722141080000 1.000000000000 H2 H 0.062381280000 0.705917000000 1.317119520000 1.000000000000 H3 H 0.091393400000 0.624799480000 1.313208310000 1.000000000000 H4 H 0.121682130000 0.543679900000 1.299565010000 1.000000000000 H5 H 0.200680350000 0.509077390000 0.697881000000 1.000000000000 H6 H 0.200285720000 0.584454770000 0.473021860000 1.000000000000 H7 H 0.172081500000 0.665266980000 0.481392360000 1.000000000000 #END data_7a_opt-QR-5-1120-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.683 _cell_length_b 6.2011 _cell_length_c 7.0227 _cell_angle_alpha 90.0 _cell_angle_beta 97.58550000000001 _cell_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 0.429196030000 0.510952080000 0.105922060000 1.000000000000 C2 C 0.392165000000 0.835863930000 0.036977450000 1.000000000000 C3 C 0.349027980000 0.726061610000 -0.050704850000 1.000000000000 C4 C 0.271046530000 0.727359550000 -0.206187090000 1.000000000000 C5 C 0.229692410000 0.840321610000 -0.286865540000 1.000000000000 C6 C 0.188703310000 0.726797660000 -0.370364510000 1.000000000000 C7 C 0.110705190000 0.724413720000 -0.525891080000 1.000000000000 C8 C 0.067212450000 0.833639130000 -0.610805320000 1.000000000000 C9 C 0.031269150000 0.508257260000 -0.687906950000 1.000000000000 C10 C 0.108893200000 0.491903130000 -0.533307890000 1.000000000000 C11 C 0.149484350000 0.377578820000 -0.454161630000 1.000000000000 C12 C 0.191018370000 0.491761660000 -0.369441040000 1.000000000000 C13 C 0.269473890000 0.492300630000 -0.212920910000 1.000000000000 C14 C 0.311386480000 0.378682640000 -0.131052120000 1.000000000000 C15 C 0.351609180000 0.493549690000 -0.049065460000 1.000000000000 N1 N 0.431001920000 0.733983000000 0.112894870000 1.000000000000 N2 N 0.310643010000 0.839136630000 -0.125532490000 1.000000000000 N3 N 0.148725980000 0.838026740000 -0.448269380000 1.000000000000 N4 N 0.028729730000 0.731237860000 -0.689259220000 1.000000000000 N5 N 0.067590230000 0.387343580000 -0.617432880000 1.000000000000 N6 N 0.230440940000 0.381154060000 -0.292543180000 1.000000000000 N7 N 0.393262200000 0.389541150000 0.032455170000 1.000000000000 H1 H 0.462215800000 0.431081420000 0.170698540000 1.000000000000 H2 H 0.391908940000 1.011293810000 0.039134310000 1.000000000000 H3 H 0.229401360000 1.014889750000 -0.284638470000 1.000000000000 H4 H 0.066904320000 1.009053570000 -0.608446950000 1.000000000000 H5 H -0.001505400000 0.427932130000 -0.754662860000 1.000000000000 H6 H 0.149808500000 0.203033120000 -0.456391600000 1.000000000000 H7 H 0.311644370000 0.204123900000 -0.133275950000 1.000000000000 #END data_7a_opt-QR-4-4266-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0364 _cell_length_b 6.2056 _cell_length_c 6.5651 _cell_angle_alpha 90.0 _cell_angle_beta 102.5674 _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 0.602392440000 0.446736830000 0.551225360000 1.000000000000 C2 C 0.675328250000 0.771696400000 0.587935470000 1.000000000000 C3 C 0.761891150000 0.662250690000 0.631105310000 1.000000000000 C4 C 0.917715390000 0.664065850000 0.708955430000 1.000000000000 C5 C 1.000002840000 0.777244260000 0.750055690000 1.000000000000 C6 C 1.082289120000 0.664063240000 0.791124270000 1.000000000000 C7 C 1.238107140000 0.662188220000 0.868934700000 1.000000000000 C8 C 1.324668720000 0.771646960000 0.912085790000 1.000000000000 C9 C 1.397601670000 0.446676300000 0.948796410000 1.000000000000 C10 C 1.242530310000 0.429816710000 0.871263560000 1.000000000000 C11 C 1.161779210000 0.315292370000 0.830903490000 1.000000000000 C12 C 1.078380180000 0.429139210000 0.789160280000 1.000000000000 C13 C 0.921589690000 0.429153180000 0.710754030000 1.000000000000 C14 C 0.838200680000 0.315328810000 0.669007790000 1.000000000000 C15 C 0.757448080000 0.429862180000 0.628699390000 1.000000000000 N1 N 0.598067670000 0.669627220000 0.549241430000 1.000000000000 N2 N 0.838225420000 0.775513280000 0.669304560000 1.000000000000 N3 N 1.161773850000 0.775487690000 0.830786410000 1.000000000000 N4 N 1.401935580000 0.669561800000 0.950774400000 1.000000000000 N5 N 1.325417990000 0.325576400000 0.912778910000 1.000000000000 N6 N 0.999977070000 0.318339470000 0.749932300000 1.000000000000 N7 N 0.674551320000 0.325628640000 0.587167370000 1.000000000000 H1 H 0.536602890000 0.366701920000 0.518158880000 1.000000000000 H2 H 0.675301550000 0.947033020000 0.588018100000 1.000000000000 H3 H 0.999996490000 0.951706560000 0.750013490000 1.000000000000 H4 H 1.324680980000 0.946973380000 0.911900050000 1.000000000000 H5 H 1.463363450000 0.366614910000 0.981793550000 1.000000000000 H6 H 1.161716780000 0.140840280000 0.830992430000 1.000000000000 H7 H 0.838265960000 0.140866900000 0.669012670000 1.000000000000 #END data_7a_opt-QR-2-7482-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.3993 _cell_length_b 6.6007 _cell_length_c 6.2036 _cell_angle_alpha 89.9358 _cell_angle_beta 101.2365 _cell_angle_gamma 113.7386 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 0.465586180000 0.715718600000 0.803383300000 1.000000000000 C2 C 0.538839970000 0.788696540000 1.165729780000 1.000000000000 C3 C 0.625360550000 0.875307410000 1.100318730000 1.000000000000 C4 C 0.781244540000 1.031201560000 1.181464340000 1.000000000000 C5 C 0.863669470000 1.113629810000 1.336640740000 1.000000000000 C6 C 0.945895270000 1.195905920000 1.265284930000 1.000000000000 C7 C 1.101793500000 1.351819390000 1.342778240000 1.000000000000 C8 C 1.188485560000 1.438624670000 1.496386750000 1.000000000000 C9 C 1.261170270000 1.511047080000 1.208338030000 1.000000000000 C10 C 1.106010270000 1.355960620000 1.112490490000 1.000000000000 C11 C 1.025131540000 1.275078050000 0.956772050000 1.000000000000 C12 C 0.941785990000 1.191810290000 1.028204680000 1.000000000000 C13 C 0.784922010000 1.035001540000 0.948383050000 1.000000000000 C14 C 0.701388780000 0.951556360000 0.791980930000 1.000000000000 C15 C 0.620708020000 0.870839850000 0.865464700000 1.000000000000 N1 N 0.461435850000 0.711394370000 1.024236620000 1.000000000000 N2 N 0.701820320000 0.951700770000 1.252520930000 1.000000000000 N3 N 1.025513280000 1.275569010000 1.417285120000 1.000000000000 N4 N 1.265693510000 1.515755110000 1.433581090000 1.000000000000 N5 N 1.188837630000 1.438675820000 1.050380740000 1.000000000000 N6 N 0.863246320000 1.113324970000 0.877381710000 1.000000000000 N7 N 0.537678230000 0.787920980000 0.718945110000 1.000000000000 H1 H 0.399692900000 0.650021850000 0.689790860000 1.000000000000 H2 H 0.538961400000 0.788712200000 1.341181650000 1.000000000000 H3 H 0.863809970000 1.113796650000 1.511234850000 1.000000000000 H4 H 1.188650030000 1.438977880000 1.671868100000 1.000000000000 H5 H 1.326896630000 1.576643830000 1.161711810000 1.000000000000 H6 H 1.024909490000 1.274747000000 0.782139880000 1.000000000000 H7 H 0.701315770000 0.951519170000 0.617434430000 1.000000000000 #END data_7a_opt-QR-14-4857-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2076 _cell_length_b 13.1819 _cell_length_c 14.9836 _cell_angle_alpha 90.0 _cell_angle_beta 102.0774 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.389187440000 0.871956400000 0.606590480000 1.000000000000 C2 C 0.751045760000 0.873918690000 0.679471040000 1.000000000000 C3 C 0.685717660000 0.874184140000 0.766235290000 1.000000000000 C4 C 0.766846790000 0.875462150000 0.922304810000 1.000000000000 C5 C 0.921832400000 0.876564180000 1.004659750000 1.000000000000 C6 C 0.850583670000 0.876796470000 1.087151260000 1.000000000000 C7 C 0.928007900000 0.878067540000 1.243222700000 1.000000000000 C8 C 1.081446070000 0.879142560000 1.329864350000 1.000000000000 C9 C 0.793806180000 0.878658760000 1.403085640000 1.000000000000 C10 C 0.698041830000 0.877284950000 1.247781270000 1.000000000000 C11 C 0.542490460000 0.876184110000 1.166962600000 1.000000000000 C12 C 0.613821700000 0.875887670000 1.083373310000 1.000000000000 C13 C 0.534065270000 0.874553850000 0.926327800000 1.000000000000 C14 C 0.377869940000 0.873394080000 0.842862270000 1.000000000000 C15 C 0.451232830000 0.873171030000 0.761917920000 1.000000000000 N1 N 0.609729590000 0.872830290000 0.602133410000 1.000000000000 N2 N 0.837760020000 0.875255440000 0.842628560000 1.000000000000 N3 N 1.002397370000 0.877846970000 1.166712850000 1.000000000000 N4 N 1.018745770000 0.879435480000 1.407311180000 1.000000000000 N5 N 0.636054950000 0.877624730000 1.330879180000 1.000000000000 N6 N 0.463216840000 0.874784090000 1.004916760000 1.000000000000 N7 N 0.304891870000 0.872043270000 0.678945260000 1.000000000000 H1 H 0.275742210000 0.871002330000 0.540751080000 1.000000000000 H2 H 0.926256940000 0.874618530000 0.679356160000 1.000000000000 H3 H 1.096165280000 0.877204860000 1.004558680000 1.000000000000 H4 H 1.256671310000 0.879714970000 1.329775050000 1.000000000000 H5 H 0.747269350000 0.878963500000 1.469022370000 1.000000000000 H6 H 0.368143000000 0.875581000000 1.167018960000 1.000000000000 H7 H 0.203564010000 0.872722380000 0.843034540000 1.000000000000 #END data_7a_opt-QR-15-4498-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3311 _cell_length_b 6.2091 _cell_length_c 15.5128 _cell_angle_alpha 90.0 _cell_angle_beta 122.1634 _cell_angle_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 0.121806770000 0.175263730000 0.129070560000 1.000000000000 C2 C 0.156905370000 -0.148578690000 0.123160190000 1.000000000000 C3 C 0.200350410000 -0.038362560000 0.123926840000 1.000000000000 C4 C 0.277825770000 -0.038611200000 0.122206360000 1.000000000000 C5 C 0.318357630000 -0.150841210000 0.119576400000 1.000000000000 C6 C 0.359661190000 -0.036948150000 0.120420570000 1.000000000000 C7 C 0.437152850000 -0.033516120000 0.118757220000 1.000000000000 C8 C 0.479838850000 -0.141964950000 0.116201490000 1.000000000000 C9 C 0.517182200000 0.183394510000 0.120226790000 1.000000000000 C10 C 0.440145950000 0.198669700000 0.122201150000 1.000000000000 C11 C 0.400385450000 0.312235470000 0.124851910000 1.000000000000 C12 C 0.358532580000 0.197671760000 0.124061760000 1.000000000000 C13 C 0.280587830000 0.196083380000 0.125802530000 1.000000000000 C14 C 0.239526290000 0.308940440000 0.128486860000 1.000000000000 C15 C 0.198964460000 0.193703730000 0.127612370000 1.000000000000 N1 N 0.118862050000 -0.047386260000 0.125610310000 1.000000000000 N2 N 0.237906550000 -0.150742660000 0.121340300000 1.000000000000 N3 N 0.398810690000 -0.147440640000 0.117868210000 1.000000000000 N4 N 0.518599850000 -0.039198180000 0.116870270000 1.000000000000 N5 N 0.481705370000 0.303617620000 0.122845120000 1.000000000000 N6 N 0.319941540000 0.307571190000 0.126626940000 1.000000000000 N7 N 0.158114530000 0.296965970000 0.130174310000 1.000000000000 H1 H 0.089404860000 0.254556820000 0.131109580000 1.000000000000 H2 H 0.156285590000 -0.323715250000 0.120446020000 1.000000000000 H3 H 0.317750570000 -0.325112410000 0.116938960000 1.000000000000 H4 H 0.479270150000 -0.317118330000 0.113623340000 1.000000000000 H5 H 0.550151310000 0.264035960000 0.120661370000 1.000000000000 H6 H 0.400949390000 0.486514790000 0.127455960000 1.000000000000 H7 H 0.240167000000 0.483197370000 0.131172630000 1.000000000000 #END data_7a_opt-QR-15-8947-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3721 _cell_length_b 6.2062 _cell_length_c 13.9783 _cell_angle_alpha 90.0 _cell_angle_beta 69.792 _cell_angle_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 0.467770880000 0.475348590000 0.125789130000 1.000000000000 C2 C 0.430932590000 0.800231400000 0.128176070000 1.000000000000 C3 C 0.387901970000 0.690818900000 0.126813640000 1.000000000000 C4 C 0.310178840000 0.692678960000 0.126028730000 1.000000000000 C5 C 0.268971640000 0.805841640000 0.126627310000 1.000000000000 C6 C 0.228076990000 0.692713500000 0.125237080000 1.000000000000 C7 C 0.150360800000 0.690877620000 0.124438450000 1.000000000000 C8 C 0.107002220000 0.800308890000 0.125027550000 1.000000000000 C9 C 0.071118680000 0.475443340000 0.121662080000 1.000000000000 C10 C 0.148492220000 0.458559060000 0.122316170000 1.000000000000 C11 C 0.188939060000 0.344045520000 0.121704240000 1.000000000000 C12 C 0.230364830000 0.457832280000 0.123171210000 1.000000000000 C13 C 0.308565080000 0.457814960000 0.124000540000 1.000000000000 C14 C 0.350323520000 0.344006800000 0.123461600000 1.000000000000 C15 C 0.390443150000 0.458486310000 0.124854880000 1.000000000000 N1 N 0.469628440000 0.698167890000 0.127694530000 1.000000000000 N2 N 0.349672550000 0.804066930000 0.127375320000 1.000000000000 N3 N 0.188259500000 0.804104960000 0.125843020000 1.000000000000 N4 N 0.068616600000 0.698250660000 0.123689290000 1.000000000000 N5 N 0.107300740000 0.354386050000 0.120926430000 1.000000000000 N6 N 0.269631660000 0.347065740000 0.122622530000 1.000000000000 N7 N 0.431940070000 0.354266220000 0.124402550000 1.000000000000 H1 H 0.500687850000 0.395301600000 0.125506310000 1.000000000000 H2 H 0.430702220000 0.975510480000 0.129662760000 1.000000000000 H3 H 0.268713790000 0.980253110000 0.128191870000 1.000000000000 H4 H 0.106720320000 0.975570590000 0.126668930000 1.000000000000 H5 H 0.038433540000 0.395418710000 0.120540520000 1.000000000000 H6 H 0.189235440000 0.169659060000 0.120108330000 1.000000000000 H7 H 0.350543710000 0.169600210000 0.121936770000 1.000000000000 #END data_7a_opt-QR-14-9083-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.0078 _cell_length_b 13.1111 _cell_length_c 6.2053 _cell_angle_alpha 90.0 _cell_angle_beta 101.8846 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.820177630000 0.622921580000 0.883438280000 1.000000000000 C2 C 0.747146050000 0.625907810000 1.171803740000 1.000000000000 C3 C 0.660696140000 0.625118300000 1.019095870000 1.000000000000 C4 C 0.504964690000 0.625445650000 0.942984880000 1.000000000000 C5 C 0.422687230000 0.626525680000 1.014984800000 1.000000000000 C6 C 0.340512170000 0.625727240000 0.860672830000 1.000000000000 C7 C 0.184788660000 0.626000110000 0.780900280000 1.000000000000 C8 C 0.098245770000 0.627028810000 0.847011090000 1.000000000000 C9 C 0.025504710000 0.624582100000 0.485685750000 1.000000000000 C10 C 0.180476850000 0.624110530000 0.546389160000 1.000000000000 C11 C 0.261212220000 0.622996590000 0.472280570000 1.000000000000 C12 C 0.344497120000 0.623750220000 0.627777350000 1.000000000000 C13 C 0.501188080000 0.623426340000 0.706216410000 1.000000000000 C14 C 0.584568970000 0.622270570000 0.634129400000 1.000000000000 C15 C 0.665221580000 0.623068430000 0.789025910000 1.000000000000 N1 N 0.824406380000 0.624882210000 1.108383950000 1.000000000000 N2 N 0.584355440000 0.626257020000 1.094150600000 1.000000000000 N3 N 0.261021700000 0.626781750000 0.932325820000 1.000000000000 N4 N 0.021078340000 0.626367650000 0.706307060000 1.000000000000 N5 N 0.097671380000 0.623450190000 0.400726590000 1.000000000000 N6 N 0.422895510000 0.622660740000 0.556233820000 1.000000000000 N7 N 0.748102860000 0.622007340000 0.726268820000 1.000000000000 H1 H 0.885932530000 0.622039650000 0.836311960000 1.000000000000 H2 H 0.747100730000 0.627435780000 1.347084970000 1.000000000000 H3 H 0.422635670000 0.627976730000 1.189383900000 1.000000000000 H4 H 0.098160370000 0.628398310000 1.022263660000 1.000000000000 H5 H -0.040188120000 0.624103250000 0.372749590000 1.000000000000 H6 H 0.261336990000 0.621611820000 0.297908960000 1.000000000000 H7 H 0.584578430000 0.620797990000 0.459716870000 1.000000000000 #END data_7a_opt-QR-2-8451-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2049 _cell_length_b 9.8214 _cell_length_c 13.6591 _cell_angle_alpha 130.3908 _cell_angle_beta 103.1305 _cell_angle_gamma 71.5834 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 0.874114450000 0.045261970000 0.647480870000 1.000000000000 C2 C 1.235659500000 -0.100758190000 0.574577360000 1.000000000000 C3 C 1.169515460000 -0.273994070000 0.487964430000 1.000000000000 C4 C 1.249349670000 -0.585895550000 0.332048960000 1.000000000000 C5 C 1.403720900000 -0.750579170000 0.249704040000 1.000000000000 C6 C 1.331703930000 -0.915283600000 0.167356570000 1.000000000000 C7 C 1.407834970000 -1.227164640000 0.011448700000 1.000000000000 C8 C 1.560579820000 -1.400411870000 -0.075216780000 1.000000000000 C9 C 1.272173850000 -1.546423240000 -0.148026760000 1.000000000000 C10 C 1.177703160000 -1.236020840000 0.007114670000 1.000000000000 C11 C 1.022740150000 -1.074413350000 0.087905020000 1.000000000000 C12 C 1.094804720000 -0.907496500000 0.171279450000 1.000000000000 C13 C 1.016343310000 -0.593648000000 0.328144620000 1.000000000000 C14 C 0.860732930000 -0.426735290000 0.411538910000 1.000000000000 C15 C 0.934868310000 -0.265099330000 0.492346220000 1.000000000000 N1 N 1.094889560000 0.053903600000 0.651865420000 1.000000000000 N2 N 1.321021990000 -0.426795800000 0.411600740000 1.000000000000 N3 N 1.482911730000 -1.074389930000 0.087797740000 1.000000000000 N4 N 1.497187410000 -1.555081840000 -0.152478830000 1.000000000000 N5 N 1.114969960000 -1.401974580000 -0.075785990000 1.000000000000 N6 N 0.944753980000 -0.750556220000 0.249718370000 1.000000000000 N7 N 0.789113550000 -0.099160700000 0.575260990000 1.000000000000 H1 H 0.761081240000 0.176943170000 0.713212700000 1.000000000000 H2 H 1.411017050000 -0.100696360000 0.574646130000 1.000000000000 H3 H 1.578178460000 -0.750554470000 0.249680040000 1.000000000000 H4 H 1.735876900000 -1.400426170000 -0.075346150000 1.000000000000 H5 H 1.225085450000 -1.678100560000 -0.213775810000 1.000000000000 H6 H 0.848301750000 -1.074314480000 0.088043000000 1.000000000000 H7 H 0.686300400000 -0.426867990000 0.411486950000 1.000000000000 #END data_7a_opt-QR-15-10492-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.329 _cell_length_b 6.2022 _cell_length_c 23.1453 _cell_angle_alpha 90.0 _cell_angle_beta 34.7086 _cell_angle_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 0.407436600000 1.276281080000 0.373647850000 1.000000000000 C2 C 0.370785080000 1.601172300000 0.373705790000 1.000000000000 C3 C 0.327363110000 1.491354120000 0.373933910000 1.000000000000 C4 C 0.249150050000 1.492673450000 0.374297470000 1.000000000000 C5 C 0.207815950000 1.605617780000 0.374492820000 1.000000000000 C6 C 0.166552990000 1.492108190000 0.374696230000 1.000000000000 C7 C 0.088329410000 1.489711750000 0.375057010000 1.000000000000 C8 C 0.044822480000 1.598914830000 0.375309480000 1.000000000000 C9 C 0.008407850000 1.273533820000 0.375340920000 1.000000000000 C10 C 0.086215750000 1.257196010000 0.375009570000 1.000000000000 C11 C 0.126791310000 1.142885470000 0.374821390000 1.000000000000 C12 C 0.168570300000 1.257062300000 0.374681090000 1.000000000000 C13 C 0.247251910000 1.257615860000 0.374345560000 1.000000000000 C14 C 0.289110620000 1.143997820000 0.374186270000 1.000000000000 C15 C 0.329603970000 1.258871320000 0.373996950000 1.000000000000 N1 N 0.409578310000 1.499288800000 0.373563400000 1.000000000000 N2 N 0.289029170000 1.604442310000 0.374074780000 1.000000000000 N3 N 0.126584700000 1.603328200000 0.374903430000 1.000000000000 N4 N 0.006106310000 1.496521950000 0.375441090000 1.000000000000 N5 N 0.044681720000 1.152621200000 0.375147010000 1.000000000000 N6 N 0.207948610000 1.146465700000 0.374520740000 1.000000000000 N7 N 0.371207000000 1.154890970000 0.373862930000 1.000000000000 H1 H 0.440407040000 1.196424090000 0.373582120000 1.000000000000 H2 H 0.370789750000 1.776586410000 0.373650050000 1.000000000000 H3 H 0.207757300000 1.780183330000 0.374505200000 1.000000000000 H4 H 0.044691960000 1.774350290000 0.375422100000 1.000000000000 H5 H -0.024542260000 1.193205990000 0.375422170000 1.000000000000 H6 H 0.126911970000 0.968335560000 0.374753780000 1.000000000000 H7 H 0.289124070000 0.969462870000 0.374198920000 1.000000000000 #END data_7a_opt-QR-2-3572-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.6425 _cell_length_b 14.9841 _cell_length_c 11.0899 _cell_angle_alpha 128.2935 _cell_angle_beta 33.9052 _cell_angle_gamma 130.5038 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 0.236799580000 0.568062980000 0.014083910000 1.000000000000 C2 C 0.606864630000 0.499072210000 -0.345345870000 1.000000000000 C3 C 0.534927640000 0.410515570000 -0.278681660000 1.000000000000 C4 C 0.610700770000 0.253782690000 -0.356771180000 1.000000000000 C5 C 0.766471290000 0.172494260000 -0.509825730000 1.000000000000 C6 C 0.688706060000 0.088207310000 -0.437337400000 1.000000000000 C7 C 0.760641570000 -0.068589230000 -0.511761340000 1.000000000000 C8 C 0.914520790000 -0.154260450000 -0.663194820000 1.000000000000 C9 C 0.614112040000 -0.231812750000 -0.375099950000 1.000000000000 C10 C 0.523117410000 -0.076059530000 -0.282392840000 1.000000000000 C11 C 0.366685010000 0.003654640000 -0.128771680000 1.000000000000 C12 C 0.444482440000 0.089018270000 -0.201372570000 1.000000000000 C13 C 0.370099640000 0.246731740000 -0.124647990000 1.000000000000 C14 C 0.213038630000 0.329084990000 0.029578170000 1.000000000000 C15 C 0.292945530000 0.411848580000 -0.045002790000 1.000000000000 N1 N 0.464829650000 0.575410560000 -0.205842000000 1.000000000000 N2 N 0.688035100000 0.335246250000 -0.428891970000 1.000000000000 N3 N 0.841313750000 0.009697450000 -0.587273810000 1.000000000000 N4 N 0.845920480000 -0.233305110000 -0.599291570000 1.000000000000 N5 N 0.455000320000 -0.160790400000 -0.219121980000 1.000000000000 N6 N 0.292984890000 0.166411080000 -0.052620240000 1.000000000000 N7 N 0.145986840000 0.493811330000 0.099408160000 1.000000000000 H1 H 0.122871010000 0.633098820000 0.126009900000 1.000000000000 H2 H 0.787813000000 0.501459560000 -0.519999080000 1.000000000000 H3 H 0.946419100000 0.174795050000 -0.683639590000 1.000000000000 H4 H 1.095223810000 -0.152035310000 -0.837904130000 1.000000000000 H5 H 0.562843110000 -0.298989990000 -0.327523220000 1.000000000000 H6 H 0.186803860000 0.001447990000 0.045066310000 1.000000000000 H7 H 0.033091250000 0.326695780000 0.203339460000 1.000000000000 #END data_7a_opt-QR-2-13357-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2077 _cell_length_b 11.8493 _cell_length_c 8.4739 _cell_angle_alpha 93.6251 _cell_angle_beta 105.7735 _cell_angle_gamma 86.3404 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 0.985198810000 0.255656360000 0.991319600000 1.000000000000 C2 C 0.626703740000 0.331899950000 0.924165410000 1.000000000000 C3 C 0.693214910000 0.417171900000 0.835421770000 1.000000000000 C4 C 0.615368990000 0.572761110000 0.679288720000 1.000000000000 C5 C 0.462714090000 0.656062460000 0.598817610000 1.000000000000 C6 C 0.535032320000 0.737039130000 0.514305980000 1.000000000000 C7 C 0.460846540000 0.892575550000 0.358097750000 1.000000000000 C8 C 0.309793120000 0.980092380000 0.273215270000 1.000000000000 C9 C 0.597243010000 1.049659130000 0.194544900000 1.000000000000 C10 C 0.689653340000 0.894650240000 0.349604310000 1.000000000000 C11 C 0.842900140000 0.812864800000 0.428504960000 1.000000000000 C12 C 0.770426710000 0.730745360000 0.514052360000 1.000000000000 C13 C 0.846908830000 0.574190900000 0.671150510000 1.000000000000 C14 C 1.000729560000 0.489730550000 0.752644390000 1.000000000000 C15 C 0.926310580000 0.410305420000 0.835616110000 1.000000000000 N1 N 0.765850920000 0.253690850000 0.999745740000 1.000000000000 N2 N 0.543417680000 0.494576670000 0.760975100000 1.000000000000 N3 N 0.385497450000 0.817527420000 0.436589990000 1.000000000000 N4 N 0.373561380000 1.056213320000 0.194022390000 1.000000000000 N5 N 0.752831340000 0.976382060000 0.264753080000 1.000000000000 N6 N 0.918795770000 0.651316100000 0.590618640000 1.000000000000 N7 N 1.070335000000 0.326437660000 0.916786700000 1.000000000000 H1 H 1.096816660000 0.189112490000 1.055699830000 1.000000000000 H2 H 0.452496220000 0.333702650000 0.927376050000 1.000000000000 H3 H 0.289317990000 0.657833570000 0.601902550000 1.000000000000 H4 H 0.135486310000 0.981840140000 0.276181260000 1.000000000000 H5 H 0.644746120000 1.114554290000 0.127294690000 1.000000000000 H6 H 1.016323200000 0.811052910000 0.425533660000 1.000000000000 H7 H 1.174069960000 0.488002370000 0.749458940000 1.000000000000 #END data_7a_opt-QR-14-5510-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9899 _cell_length_b 13.157 _cell_length_c 6.2046 _cell_angle_alpha 90.0 _cell_angle_beta 101.984 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.041181980000 0.125428790000 0.498166760000 1.000000000000 C2 C -0.031903860000 0.126817960000 0.786385000000 1.000000000000 C3 C -0.118505020000 0.126091080000 0.633372140000 1.000000000000 C4 C -0.274475840000 0.125718150000 0.556764180000 1.000000000000 C5 C -0.356860460000 0.126020050000 0.628512470000 1.000000000000 C6 C -0.439193770000 0.125316190000 0.473882870000 1.000000000000 C7 C -0.595140860000 0.124917560000 0.393602930000 1.000000000000 C8 C -0.681805530000 0.125146160000 0.459451120000 1.000000000000 C9 C -0.754724960000 0.123672050000 0.097785660000 1.000000000000 C10 C -0.599513940000 0.123934690000 0.159005240000 1.000000000000 C11 C -0.518660370000 0.123625010000 0.085114920000 1.000000000000 C12 C -0.435227900000 0.124285910000 0.240937470000 1.000000000000 C13 C -0.278297830000 0.124629420000 0.319881010000 1.000000000000 C14 C -0.194805310000 0.124278040000 0.248038920000 1.000000000000 C15 C -0.114004770000 0.124998640000 0.403196400000 1.000000000000 N1 N 0.045467550000 0.126505630000 0.723222910000 1.000000000000 N2 N -0.194946420000 0.126435890000 0.708209340000 1.000000000000 N3 N -0.518781390000 0.125584390000 0.545324700000 1.000000000000 N4 N -0.759117590000 0.124556080000 0.318490080000 1.000000000000 N5 N -0.682460810000 0.123343130000 0.013013250000 1.000000000000 N6 N -0.356734930000 0.123952130000 0.169603050000 1.000000000000 N7 N -0.031014100000 0.124663590000 0.340733030000 1.000000000000 H1 H 0.107048880000 0.125133090000 0.451227880000 1.000000000000 H2 H -0.031915640000 0.127636820000 0.961746740000 1.000000000000 H3 H -0.356893210000 0.126782860000 0.802952720000 1.000000000000 H4 H -0.681866220000 0.125820830000 0.634787610000 1.000000000000 H5 H -0.820539470000 0.123242280000 -0.015394680000 1.000000000000 H6 H -0.518571850000 0.122910950000 -0.089301440000 1.000000000000 H7 H -0.194834710000 0.123486090000 0.073559810000 1.000000000000 #END data_7a_opt-QR-9-241-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.3876 _cell_length_b 6.2012 _cell_length_c 10.5576 _cell_angle_alpha 90.0 _cell_angle_beta 84.4311 _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 0.430571910000 1.218562590000 0.203259560000 1.000000000000 C2 C 0.466857830000 1.543744650000 0.276653960000 1.000000000000 C3 C 0.510014530000 1.434228480000 0.363590590000 1.000000000000 C4 C 0.587690210000 1.436041600000 0.520156260000 1.000000000000 C5 C 0.628709250000 1.549325580000 0.602821300000 1.000000000000 C6 C 0.669729040000 1.436060860000 0.685484540000 1.000000000000 C7 C 0.747404710000 1.434189820000 0.842039420000 1.000000000000 C8 C 0.790571510000 1.543714410000 0.928971550000 1.000000000000 C9 C 0.826847750000 1.218541020000 1.002368550000 1.000000000000 C10 C 0.749567960000 1.201669060000 0.846519130000 1.000000000000 C11 C 0.709320070000 1.087053190000 0.765394740000 1.000000000000 C12 C 0.667790890000 1.200962390000 0.681578160000 1.000000000000 C13 C 0.589650880000 1.200986010000 0.524004250000 1.000000000000 C14 C 0.548111610000 1.087068360000 0.440170490000 1.000000000000 C15 C 0.507852360000 1.201664930000 0.359053840000 1.000000000000 N1 N 0.428370490000 1.441599020000 0.198980340000 1.000000000000 N2 N 0.548048970000 1.547555490000 0.440324430000 1.000000000000 N3 N 0.709359610000 1.547561870000 0.765344600000 1.000000000000 N4 N 0.829058320000 1.441566660000 1.006634630000 1.000000000000 N5 N 0.790865450000 1.097351540000 0.929879490000 1.000000000000 N6 N 0.628720940000 1.090095100000 0.602779990000 1.000000000000 N7 N 0.466565820000 1.097371190000 0.275718850000 1.000000000000 H1 H 0.397833740000 1.138457310000 0.137081850000 1.000000000000 H2 H 0.466806700000 1.719198490000 0.276659310000 1.000000000000 H3 H 0.628710650000 1.723898680000 0.602797990000 1.000000000000 H4 H 0.790635430000 1.719179060000 0.928893020000 1.000000000000 H5 H 0.859593340000 1.138423150000 1.068512540000 1.000000000000 H6 H 0.709275910000 0.912480060000 0.765398950000 1.000000000000 H7 H 0.548164070000 0.912495260000 0.440238650000 1.000000000000 #END data_7a_opt-QR-15-10112-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.1496 _cell_length_b 6.2007 _cell_length_c 49.0527 _cell_angle_alpha 90.0 _cell_angle_beta 105.2313 _cell_angle_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 0.100218780000 0.352626980000 0.224541220000 1.000000000000 C2 C -0.006948710000 0.027534630000 0.206353650000 1.000000000000 C3 C -0.133405290000 0.137220740000 0.184735240000 1.000000000000 C4 C -0.361338140000 0.135719920000 0.145825460000 1.000000000000 C5 C -0.481808400000 0.022625460000 0.125275050000 1.000000000000 C6 C -0.602020710000 0.135995040000 0.104730870000 1.000000000000 C7 C -0.829944190000 0.138141480000 0.065822040000 1.000000000000 C8 C -0.956645270000 0.028780580000 0.044205070000 1.000000000000 C9 C -1.063099040000 0.354107310000 0.026015490000 1.000000000000 C10 C -0.836227010000 0.370654230000 0.064734020000 1.000000000000 C11 C -0.717987060000 0.485177170000 0.084884430000 1.000000000000 C12 C -0.596089180000 0.371087660000 0.105702480000 1.000000000000 C13 C -0.366693000000 0.370779470000 0.144846190000 1.000000000000 C14 C -0.244547130000 0.484564900000 0.165657210000 1.000000000000 C15 C -0.126576290000 0.369824250000 0.185817570000 1.000000000000 N1 N 0.106239490000 0.129598840000 0.225631710000 1.000000000000 N2 N -0.245223590000 0.023974780000 0.165682430000 1.000000000000 N3 N -0.718415530000 0.024641320000 0.084878100000 1.000000000000 N4 N -1.069597390000 0.131086910000 0.024917670000 1.000000000000 N5 N -0.957432290000 0.475196350000 0.044035850000 1.000000000000 N6 N -0.481260720000 0.481828930000 0.125275600000 1.000000000000 N7 N -0.005156140000 0.473975280000 0.206504980000 1.000000000000 H1 H 0.196630630000 0.432626880000 0.240943750000 1.000000000000 H2 H -0.007134070000 -0.147870780000 0.206360550000 1.000000000000 H3 H -0.481962860000 -0.152029550000 0.125283140000 1.000000000000 H4 H -0.956741260000 -0.146695460000 0.044185910000 1.000000000000 H5 H -1.159308920000 0.434387780000 0.009599800000 1.000000000000 H6 H -0.717797790000 0.659762450000 0.084907200000 1.000000000000 H7 H -0.244453280000 0.659151830000 0.165634520000 1.000000000000 #END data_7a_opt-QR-5-5933-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.7541 _cell_length_b 6.2067 _cell_length_c 29.383 _cell_angle_alpha 90.0 _cell_angle_beta 103.4344 _cell_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 0.139797930000 0.724861990000 0.949277120000 1.000000000000 C2 C 0.068488540000 1.049757160000 0.912701120000 1.000000000000 C3 C -0.016451730000 0.940322990000 0.869328070000 1.000000000000 C4 C -0.169249230000 0.942159080000 0.791233730000 1.000000000000 C5 C -0.249947060000 1.055320240000 0.749990940000 1.000000000000 C6 C -0.330663630000 0.942151200000 0.708762160000 1.000000000000 C7 C -0.483469490000 0.940296130000 0.630664660000 1.000000000000 C8 C -0.568457480000 1.049725000000 0.587292570000 1.000000000000 C9 C -0.639690300000 0.724827660000 0.550728360000 1.000000000000 C10 C -0.487704570000 0.707970610000 0.628450750000 1.000000000000 C11 C -0.408519350000 0.593458270000 0.668916960000 1.000000000000 C12 C -0.326818500000 0.707276710000 0.710708830000 1.000000000000 C13 C -0.173131630000 0.707291620000 0.789292090000 1.000000000000 C14 C -0.091430020000 0.593483970000 0.831094420000 1.000000000000 C15 C -0.012231190000 0.707986610000 0.871555290000 1.000000000000 N1 N 0.144166660000 0.947698070000 0.951432310000 1.000000000000 N2 N -0.091263290000 1.053577490000 0.831070630000 1.000000000000 N3 N -0.408656210000 1.053566110000 0.668925100000 1.000000000000 N4 N -0.644141820000 0.947670970000 0.548564280000 1.000000000000 N5 N -0.568879060000 0.603753970000 0.586899480000 1.000000000000 N6 N -0.249990730000 0.596508040000 0.750002410000 1.000000000000 N7 N 0.068962200000 0.603775290000 0.913109990000 1.000000000000 H1 H 0.204128430000 0.644830970000 0.982246040000 1.000000000000 H2 H 0.068588980000 1.225057270000 0.912710090000 1.000000000000 H3 H -0.249992840000 1.229747140000 0.750002200000 1.000000000000 H4 H -0.568674900000 1.225022880000 0.587300270000 1.000000000000 H5 H -0.704056240000 0.644788450000 0.517752970000 1.000000000000 H6 H -0.408344320000 0.419047990000 0.668935350000 1.000000000000 H7 H -0.091514720000 0.419065790000 0.831054240000 1.000000000000 #END data_7a_opt-QR-2-7634-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.913 _cell_length_b 6.2162 _cell_length_c 11.2075 _cell_angle_alpha 43.4473 _cell_angle_beta 91.2108 _cell_angle_gamma 72.9885 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 0.608745920000 0.130752730000 0.425879710000 1.000000000000 C2 C 0.676481150000 -0.177076490000 0.379903480000 1.000000000000 C3 C 0.763614460000 -0.082240800000 0.347462960000 1.000000000000 C4 C 0.917776370000 -0.096394520000 0.280236900000 1.000000000000 C5 C 0.997686030000 -0.208295500000 0.239801380000 1.000000000000 C6 C 1.080629760000 -0.109603660000 0.209366110000 1.000000000000 C7 C 1.234851080000 -0.120368710000 0.142309090000 1.000000000000 C8 C 1.319064670000 -0.229248320000 0.100260620000 1.000000000000 C9 C 1.395504620000 0.067662570000 0.082914650000 1.000000000000 C10 C 1.242309570000 0.095648570000 0.150536740000 1.000000000000 C11 C 1.163954890000 0.208653320000 0.190403410000 1.000000000000 C12 C 1.079933800000 0.109291350000 0.221384850000 1.000000000000 C13 C 0.924804300000 0.121703310000 0.289033890000 1.000000000000 C14 C 0.843853030000 0.234144790000 0.330072990000 1.000000000000 C15 C 0.762407730000 0.134078680000 0.359799400000 1.000000000000 N1 N 0.601423550000 -0.076038300000 0.417786870000 1.000000000000 N2 N 0.837610790000 -0.193634750000 0.309526500000 1.000000000000 N3 N 1.157808590000 -0.219713150000 0.170231670000 1.000000000000 N4 N 1.396854700000 -0.140318820000 0.071389520000 1.000000000000 N5 N 1.325711830000 0.186186880000 0.119303110000 1.000000000000 N6 N 1.003857600000 0.218562140000 0.260112070000 1.000000000000 N7 N 0.681810170000 0.237534190000 0.400206660000 1.000000000000 H1 H 0.544793710000 0.210200410000 0.457941640000 1.000000000000 H2 H 0.674062220000 -0.340049280000 0.372095350000 1.000000000000 H3 H 0.995344880000 -0.370684730000 0.232150610000 1.000000000000 H4 H 1.316774130000 -0.392662670000 0.092702900000 1.000000000000 H5 H 1.461617990000 0.137111500000 0.057961420000 1.000000000000 H6 H 1.166219360000 0.371150550000 0.197999340000 1.000000000000 H7 H 0.846269890000 0.396431310000 0.337750220000 1.000000000000 #END data_7a_opt-QR-4-1187-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9874 _cell_length_b 6.5851 _cell_length_c 6.2005 _cell_angle_alpha 90.0 _cell_angle_beta 77.9882 _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 0.961591840000 0.776115120000 0.996803170000 1.000000000000 C2 C 1.034780610000 0.775882120000 1.285002780000 1.000000000000 C3 C 1.121388630000 0.775937980000 1.131648410000 1.000000000000 C4 C 1.277387910000 0.775931230000 1.054584300000 1.000000000000 C5 C 1.359830560000 0.775953570000 1.126165030000 1.000000000000 C6 C 1.442149400000 0.775976490000 0.971248940000 1.000000000000 C7 C 1.598161530000 0.775983000000 0.890476910000 1.000000000000 C8 C 1.684859630000 0.776092860000 0.956161330000 1.000000000000 C9 C 1.757723970000 0.775792510000 0.594090800000 1.000000000000 C10 C 1.602456080000 0.775861200000 0.655741030000 1.000000000000 C11 C 1.521566130000 0.775855360000 0.582029780000 1.000000000000 C12 C 1.438138780000 0.775965030000 0.738164800000 1.000000000000 C13 C 1.281160140000 0.776031050000 0.817579500000 1.000000000000 C14 C 1.197614380000 0.776111180000 0.745896080000 1.000000000000 C15 C 1.116824620000 0.776099370000 0.901385120000 1.000000000000 N1 N 0.957363040000 0.775969300000 1.221996250000 1.000000000000 N2 N 1.197871860000 0.775877060000 1.206339770000 1.000000000000 N3 N 1.521787490000 0.776024860000 1.042481780000 1.000000000000 N4 N 1.762172530000 0.775992430000 0.814898060000 1.000000000000 N5 N 1.685405290000 0.775728380000 0.509469100000 1.000000000000 N6 N 1.359580180000 0.776011260000 0.667004600000 1.000000000000 N7 N 1.033779430000 0.776212560000 0.839086070000 1.000000000000 H1 H 0.895701450000 0.776308120000 0.950004410000 1.000000000000 H2 H 1.034833160000 0.775786690000 1.460438190000 1.000000000000 H3 H 1.359906650000 0.775997650000 1.300726000000 1.000000000000 H4 H 1.684972360000 0.776297830000 1.131584800000 1.000000000000 H5 H 1.823529190000 0.775633110000 0.480679750000 1.000000000000 H6 H 1.521429440000 0.775726820000 0.407512520000 1.000000000000 H7 H 1.197586520000 0.776132820000 0.571319440000 1.000000000000 #END data_7a_opt-QR-14-9231-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2056 _cell_length_b 13.149 _cell_length_c 15.0008 _cell_angle_alpha 90.0 _cell_angle_beta 102.0811 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.033254840000 0.876890730000 0.027779570000 1.000000000000 C2 C -0.254393520000 0.872771750000 0.100909690000 1.000000000000 C3 C -0.100985550000 0.874258560000 0.187463770000 1.000000000000 C4 C -0.023541600000 0.874396670000 0.343366860000 1.000000000000 C5 C -0.094828350000 0.873060380000 0.425748030000 1.000000000000 C6 C 0.060167120000 0.874579480000 0.508023230000 1.000000000000 C7 C 0.141249960000 0.874764840000 0.663927250000 1.000000000000 C8 C 0.075905720000 0.873535670000 0.750580250000 1.000000000000 C9 C 0.437781350000 0.877518250000 0.823400950000 1.000000000000 C10 C 0.375746330000 0.877621030000 0.668245250000 1.000000000000 C11 C 0.449153430000 0.878974420000 0.587409530000 1.000000000000 C12 C 0.292979880000 0.877516890000 0.504027170000 1.000000000000 C13 C 0.213194060000 0.877396270000 0.347143290000 1.000000000000 C14 C 0.284548230000 0.878778910000 0.263659600000 1.000000000000 C15 C 0.129000620000 0.877244490000 0.182921360000 1.000000000000 N1 N -0.191688220000 0.874017330000 0.023552100000 1.000000000000 N2 N -0.175374140000 0.872876660000 0.263892190000 1.000000000000 N3 N -0.010783260000 0.873288220000 0.587608120000 1.000000000000 N4 N 0.217222440000 0.874839220000 0.827846190000 1.000000000000 N5 N 0.522103290000 0.878939700000 0.751145490000 1.000000000000 N6 N 0.363797790000 0.878835820000 0.425529840000 1.000000000000 N7 N 0.190983620000 0.878517320000 0.099939340000 1.000000000000 H1 H 0.079776150000 0.877918790000 -0.038065080000 1.000000000000 H2 H -0.429624150000 0.870535670000 0.100955050000 1.000000000000 H3 H -0.269189680000 0.870892020000 0.425817690000 1.000000000000 H4 H -0.099324410000 0.871432630000 0.750686110000 1.000000000000 H5 H 0.551261100000 0.878529360000 0.889176190000 1.000000000000 H6 H 0.623474220000 0.881084060000 0.587279570000 1.000000000000 H7 H 0.458913830000 0.880966070000 0.263643500000 1.000000000000 #END data_7a_opt-QR-2-10426-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.2236 _cell_length_b 6.2091 _cell_length_c 12.9663 _cell_angle_alpha 80.4728 _cell_angle_beta 83.1562 _cell_angle_gamma 54.8856 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 0.654229860000 0.313417610000 0.597361710000 1.000000000000 C2 C 0.733440060000 0.594760130000 0.526098600000 1.000000000000 C3 C 0.816985560000 0.444063290000 0.438444620000 1.000000000000 C4 C 0.971571060000 0.367416450000 0.281876470000 1.000000000000 C5 C 1.055489870000 0.436882060000 0.199876430000 1.000000000000 C6 C 1.134751720000 0.284639410000 0.116495860000 1.000000000000 C7 C 1.289251290000 0.204384440000 -0.040104990000 1.000000000000 C8 C 1.377264110000 0.268104070000 -0.126437940000 1.000000000000 C9 C 1.443138820000 -0.087082040000 -0.201628600000 1.000000000000 C10 C 1.288930300000 -0.025472410000 -0.045922960000 1.000000000000 C11 C 1.206490360000 -0.097017110000 0.034524030000 1.000000000000 C12 C 1.126053790000 0.056529580000 0.118984410000 1.000000000000 C13 C 0.970503660000 0.135494770000 0.276527140000 1.000000000000 C14 C 0.885398550000 0.066043360000 0.359604930000 1.000000000000 C15 C 0.807686760000 0.218838160000 0.441449160000 1.000000000000 N1 N 0.654643140000 0.533742440000 0.603094540000 1.000000000000 N2 N 0.895070730000 0.516529880000 0.362441200000 1.000000000000 N3 N 1.215845660000 0.353781810000 0.037290030000 1.000000000000 N4 N 1.451860420000 0.129198680000 -0.204664200000 1.000000000000 N5 N 1.369097070000 -0.169379310000 -0.129823220000 1.000000000000 N6 N 1.045977720000 -0.012484220000 0.197093740000 1.000000000000 N7 N 0.723230940000 0.158574240000 0.524086310000 1.000000000000 H1 H 0.587201020000 0.268273340000 0.662937020000 1.000000000000 H2 H 0.737095860000 0.766403940000 0.527223670000 1.000000000000 H3 H 1.059039690000 0.607778830000 0.200936190000 1.000000000000 H4 H 1.380736860000 0.439956010000 -0.125446970000 1.000000000000 H5 H 1.506827120000 -0.198680120000 -0.268160620000 1.000000000000 H6 H 1.202958650000 -0.267939450000 0.033543730000 1.000000000000 H7 H 0.881847600000 -0.104793990000 0.358483520000 1.000000000000 #END data_7a_opt-QR-2-13728-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2062 _cell_length_b 14.2309 _cell_length_c 8.2781 _cell_angle_alpha 97.5425 _cell_angle_beta 63.3748 _cell_angle_gamma 113.3133 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 1.005076490000 0.586099710000 0.162545570000 1.000000000000 C2 C 0.568879190000 0.514454220000 0.239746640000 1.000000000000 C3 C 0.548067530000 0.427201180000 0.324778320000 1.000000000000 C4 C 0.311047030000 0.271027590000 0.480523030000 1.000000000000 C5 C 0.073218790000 0.189080520000 0.564324790000 1.000000000000 C6 C 0.062618470000 0.106092970000 0.645018040000 1.000000000000 C7 C -0.170713640000 -0.050098720000 0.800714850000 1.000000000000 C8 C -0.411238470000 -0.136318340000 0.888819970000 1.000000000000 C9 C -0.195077720000 -0.211009560000 0.956977950000 1.000000000000 C10 C 0.055884980000 -0.055634250000 0.801831030000 1.000000000000 C11 C 0.292718850000 0.024749060000 0.719549210000 1.000000000000 C12 C 0.304308400000 0.108887390000 0.637863200000 1.000000000000 C13 C 0.540931880000 0.266066730000 0.481225090000 1.000000000000 C14 C 0.781052780000 0.349120670000 0.396385580000 1.000000000000 C15 C 0.787968700000 0.430593590000 0.317260720000 1.000000000000 N1 N 0.787950300000 0.591449140000 0.161184850000 1.000000000000 N2 N 0.319169680000 0.351202550000 0.402584580000 1.000000000000 N3 N -0.169209780000 0.026954200000 0.726033160000 1.000000000000 N4 N -0.425373910000 -0.214268360000 0.964553250000 1.000000000000 N5 N 0.035412200000 -0.139243800000 0.883135360000 1.000000000000 N6 N 0.533846240000 0.186969000000 0.558025060000 1.000000000000 N7 N 1.017696470000 0.513213730000 0.233056870000 1.000000000000 H1 H 1.184672790000 0.651695390000 0.095847250000 1.000000000000 H2 H 0.392960670000 0.515288370000 0.242079800000 1.000000000000 H3 H -0.101877500000 0.189924850000 0.566777040000 1.000000000000 H4 H -0.587288000000 -0.135465850000 0.891421080000 1.000000000000 H5 H -0.213970060000 -0.277337370000 1.021476010000 1.000000000000 H6 H 0.467930630000 0.023949440000 0.716984860000 1.000000000000 H7 H 0.956046290000 0.348243900000 0.394053260000 1.000000000000 #END data_7a_opt-QR-14-4843-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.206 _cell_length_b 13.1962 _cell_length_c 14.9754 _cell_angle_alpha 90.0 _cell_angle_beta 77.9726 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.644549930000 0.879296690000 0.262154170000 1.000000000000 C2 C 0.356862230000 0.875661200000 0.188832470000 1.000000000000 C3 C 0.510217480000 0.876105870000 0.102181670000 1.000000000000 C4 C 0.587558950000 0.874983670000 -0.053956720000 1.000000000000 C5 C 0.516224720000 0.873267440000 -0.136475830000 1.000000000000 C6 C 0.671167380000 0.873814910000 -0.218850300000 1.000000000000 C7 C 0.752182980000 0.872714240000 -0.374982440000 1.000000000000 C8 C 0.686791650000 0.870964560000 -0.461795230000 1.000000000000 C9 C 1.048569290000 0.873831750000 -0.534644400000 1.000000000000 C10 C 0.986646840000 0.875057030000 -0.379242000000 1.000000000000 C11 C 1.060081210000 0.876771220000 -0.298261400000 1.000000000000 C12 C 0.903947450000 0.876181550000 -0.214775210000 1.000000000000 C13 C 0.824283320000 0.877248030000 -0.057679830000 1.000000000000 C14 C 0.895677660000 0.878936420000 0.025963680000 1.000000000000 C15 C 0.740205180000 0.878378590000 0.106794560000 1.000000000000 N1 N 0.419613150000 0.877187020000 0.266338310000 1.000000000000 N2 N 0.435796470000 0.874466570000 0.025614300000 1.000000000000 N3 N 0.600195310000 0.872102780000 -0.298573870000 1.000000000000 N4 N 0.828043100000 0.871470100000 -0.539146570000 1.000000000000 N5 N 1.132928000000 0.875587410000 -0.462244680000 1.000000000000 N6 N 0.974856160000 0.877821480000 -0.136151950000 1.000000000000 N7 N 0.802247500000 0.879951660000 0.189927940000 1.000000000000 H1 H 0.691123890000 0.880463380000 0.328112360000 1.000000000000 H2 H 0.181630650000 0.873956500000 0.188743280000 1.000000000000 H3 H 0.341903420000 0.871507670000 -0.136586020000 1.000000000000 H4 H 0.511575270000 0.869099450000 -0.461935210000 1.000000000000 H5 H 1.161996890000 0.874236950000 -0.600491510000 1.000000000000 H6 H 1.234376200000 0.878580930000 -0.298088280000 1.000000000000 H7 H 1.070044600000 0.880670080000 0.026012260000 1.000000000000 #END data_7a_opt-QR-9-2753-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9786 _cell_length_b 13.1958 _cell_length_c 6.2072 _cell_angle_alpha 90.0 _cell_angle_beta 78.1486 _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 0.427625860000 1.124549700000 0.936014470000 1.000000000000 C2 C 0.354835330000 1.126577060000 0.646941930000 1.000000000000 C3 C 0.268100240000 1.125692530000 0.798937480000 1.000000000000 C4 C 0.112110060000 1.125432740000 0.873733010000 1.000000000000 C5 C 0.029803110000 1.126087840000 0.801013810000 1.000000000000 C6 C -0.052651720000 1.125175740000 0.954648150000 1.000000000000 C7 C -0.208665400000 1.124905200000 1.033142890000 1.000000000000 C8 C -0.295237420000 1.125570070000 0.966242700000 1.000000000000 C9 C -0.368510000000 1.123034910000 1.327080010000 1.000000000000 C10 C -0.213269420000 1.123218590000 1.267681040000 1.000000000000 C11 C -0.132526080000 1.122553540000 1.342508470000 1.000000000000 C12 C -0.048944790000 1.123548870000 1.187662010000 1.000000000000 C13 C 0.108021910000 1.123849130000 1.110545350000 1.000000000000 C14 C 0.191422930000 1.123232760000 1.183391970000 1.000000000000 C15 C 0.272363110000 1.124154700000 1.029143870000 1.000000000000 N1 N 0.432127950000 1.126034590000 0.711004430000 1.000000000000 N2 N 0.191764840000 1.126313640000 0.723200400000 1.000000000000 N3 N -0.132153490000 1.125843010000 0.882316840000 1.000000000000 N4 N -0.372675510000 1.124681680000 1.106339220000 1.000000000000 N5 N -0.296336590000 1.122286270000 1.412664810000 1.000000000000 N6 N 0.029463450000 1.122925330000 1.259924410000 1.000000000000 N7 N 0.355267360000 1.123635870000 1.092607170000 1.000000000000 H1 H 0.493406790000 1.124195610000 0.983728760000 1.000000000000 H2 H 0.355015490000 1.127746120000 0.471565320000 1.000000000000 H3 H 0.029946490000 1.127334890000 0.626555120000 1.000000000000 H4 H -0.295118320000 1.126900420000 0.790923710000 1.000000000000 H5 H -0.434428120000 1.122288340000 1.439476390000 1.000000000000 H6 H -0.132608290000 1.121281350000 1.516927560000 1.000000000000 H7 H 0.191233450000 1.122031400000 1.357860120000 1.000000000000 #END data_7a_opt-QR-15-276-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3141 _cell_length_b 6.2106 _cell_length_c 18.4359 _cell_angle_alpha 90.0 _cell_angle_beta 134.2768 _cell_angle_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 0.276378500000 0.424146060000 0.869045000000 1.000000000000 C2 C 0.315579860000 0.100306330000 0.874598140000 1.000000000000 C3 C 0.358865830000 0.210478780000 0.874690810000 1.000000000000 C4 C 0.438105490000 0.210188730000 0.877481610000 1.000000000000 C5 C 0.480699570000 0.097950850000 0.880495870000 1.000000000000 C6 C 0.521783390000 0.211814050000 0.880449140000 1.000000000000 C7 C 0.600999700000 0.215209280000 0.883202700000 1.000000000000 C8 C 0.645752100000 0.106745630000 0.886269210000 1.000000000000 C9 C 0.680600770000 0.432035700000 0.883057160000 1.000000000000 C10 C 0.601655270000 0.447325400000 0.880098220000 1.000000000000 C11 C 0.559846100000 0.560927490000 0.877134630000 1.000000000000 C12 C 0.518222880000 0.446409750000 0.877220520000 1.000000000000 C13 C 0.438518660000 0.444833190000 0.874450050000 1.000000000000 C14 C 0.395387790000 0.557727680000 0.871495400000 1.000000000000 C15 C 0.355101840000 0.442530300000 0.871568650000 1.000000000000 N1 N 0.275635080000 0.201499090000 0.871888060000 1.000000000000 N2 N 0.398427840000 0.098086280000 0.877541590000 1.000000000000 N3 N 0.562951740000 0.101300010000 0.883394040000 1.000000000000 N4 N 0.684337770000 0.209477030000 0.886230090000 1.000000000000 N5 N 0.643086780000 0.552253660000 0.880123870000 1.000000000000 N6 N 0.477645750000 0.556298570000 0.874360880000 1.000000000000 N7 N 0.312274700000 0.545811750000 0.868743750000 1.000000000000 H1 H 0.242440180000 0.503450470000 0.866898100000 1.000000000000 H2 H 0.316719680000 -0.074816540000 0.876892030000 1.000000000000 H3 H 0.481867060000 -0.076295100000 0.882854480000 1.000000000000 H4 H 0.646974860000 -0.068363530000 0.888727840000 1.000000000000 H5 H 0.713471220000 0.512626410000 0.883084710000 1.000000000000 H6 H 0.558621460000 0.735168530000 0.874713210000 1.000000000000 H7 H 0.394262810000 0.731952270000 0.869166030000 1.000000000000 #END data_7a_opt-QR-2-7357-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2056 _cell_length_b 9.0585 _cell_length_c 16.3921 _cell_angle_alpha 99.1749 _cell_angle_beta 78.76 _cell_angle_gamma 46.7388 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 0.304624830000 0.893943390000 0.143794190000 1.000000000000 C2 C 0.740388590000 0.820974990000 0.071083140000 1.000000000000 C3 C 0.762741010000 0.734324830000 -0.015659490000 1.000000000000 C4 C 1.001713060000 0.578365150000 -0.171627120000 1.000000000000 C5 C 1.239946460000 0.496130980000 -0.253881710000 1.000000000000 C6 C 1.252112480000 0.413712500000 -0.336341700000 1.000000000000 C7 C 1.487373310000 0.257779880000 -0.492317050000 1.000000000000 C8 C 1.728305920000 0.171333890000 -0.578857910000 1.000000000000 C9 C 1.515071850000 0.097760660000 -0.652172520000 1.000000000000 C10 C 1.262170420000 0.253030620000 -0.496959610000 1.000000000000 C11 C 1.024906930000 0.333744950000 -0.416237910000 1.000000000000 C12 C 1.011598080000 0.417386550000 -0.332669090000 1.000000000000 C13 C 0.772927950000 0.574388990000 -0.175723030000 1.000000000000 C14 C 0.532250790000 0.657835230000 -0.092364600000 1.000000000000 C15 C 0.523777010000 0.738713060000 -0.011438840000 1.000000000000 N1 N 0.520762670000 0.898320890000 0.148332200000 1.000000000000 N2 N 0.992094740000 0.657960280000 -0.091949500000 1.000000000000 N3 N 1.484317120000 0.334291850000 -0.415823880000 1.000000000000 N4 N 1.744043040000 0.093819930000 -0.656299190000 1.000000000000 N5 N 1.284367810000 0.169841160000 -0.580034330000 1.000000000000 N6 N 0.781582910000 0.495816130000 -0.254301480000 1.000000000000 N7 N 0.293418150000 0.821704900000 0.071443640000 1.000000000000 H1 H 0.124379940000 0.959906270000 0.209559570000 1.000000000000 H2 H 0.915536160000 0.821063630000 0.071280050000 1.000000000000 H3 H 1.414131820000 0.496324360000 -0.253706170000 1.000000000000 H4 H 1.903221980000 0.171677400000 -0.578714530000 1.000000000000 H5 H 1.535364290000 0.031732260000 -0.718068160000 1.000000000000 H6 H 0.850761450000 0.333495670000 -0.416371080000 1.000000000000 H7 H 0.358113680000 0.657642510000 -0.092593250000 1.000000000000 #END data_7a_opt-QR-15-14758-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.5703 _cell_length_b 59.4447 _cell_length_c 9.0378 _cell_angle_alpha 90.0 _cell_angle_beta 43.3575 _cell_angle_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 0.363690960000 1.028390470000 0.136352760000 1.000000000000 C2 C 0.687339300000 1.046603980000 -0.187529930000 1.000000000000 C3 C 0.576664610000 1.067899960000 -0.076768810000 1.000000000000 C4 C 0.576208830000 1.106378320000 -0.076291680000 1.000000000000 C5 C 0.688208710000 1.126760810000 -0.188236320000 1.000000000000 C6 C 0.573833200000 1.147010390000 -0.073822260000 1.000000000000 C7 C 0.569695460000 1.185470370000 -0.069624680000 1.000000000000 C8 C 0.677963260000 1.206923540000 -0.177781990000 1.000000000000 C9 C 0.351622420000 1.224711030000 0.148288690000 1.000000000000 C10 C 0.337119090000 1.186423490000 0.162827280000 1.000000000000 C11 C 0.223768600000 1.166394210000 0.276171150000 1.000000000000 C12 C 0.338940380000 1.145891610000 0.161071700000 1.000000000000 C13 C 0.341335320000 1.107183270000 0.158704290000 1.000000000000 C14 C 0.228798860000 1.086514300000 0.271303000000 1.000000000000 C15 C 0.344497760000 1.066664680000 0.155545420000 1.000000000000 N1 N 0.586484860000 1.027467360000 -0.086606090000 1.000000000000 N2 N 0.688768540000 1.086827210000 -0.188924330000 1.000000000000 N3 N 0.684135780000 1.166707060000 -0.184059710000 1.000000000000 N4 N 0.574642030000 1.225925300000 -0.074525750000 1.000000000000 N5 N 0.231533280000 1.206804750000 0.268324190000 1.000000000000 N6 N 0.229317330000 1.126460950000 0.270704590000 1.000000000000 N7 N 0.241606020000 1.046118670000 0.258550600000 1.000000000000 H1 H 0.284788810000 1.012091290000 0.215432630000 1.000000000000 H2 H 0.862607720000 1.046715950000 -0.362875020000 1.000000000000 H3 H 0.862728250000 1.126870850000 -0.362716060000 1.000000000000 H4 H 0.853516650000 1.207045680000 -0.353137100000 1.000000000000 H5 H 0.270443160000 1.240901280000 0.229337700000 1.000000000000 H6 H 0.049170450000 1.166274020000 0.450639740000 1.000000000000 H7 H 0.054356710000 1.086414480000 0.445762360000 1.000000000000 #END data_7a_opt-QR-14-3239-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.0626 _cell_length_b 6.2059 _cell_length_c 16.0948 _cell_angle_alpha 90.0 _cell_angle_beta 131.4114 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.049802440000 0.772158710000 0.197983260000 1.000000000000 C2 C 0.086638610000 1.097089150000 0.161769780000 1.000000000000 C3 C 0.130180960000 0.987637050000 0.118623740000 1.000000000000 C4 C 0.208607960000 0.989452490000 0.041004620000 1.000000000000 C5 C 0.250031650000 1.102657960000 0.000021640000 1.000000000000 C6 C 0.291420470000 0.989477220000 -0.040984400000 1.000000000000 C7 C 0.369845290000 0.987608800000 -0.118611460000 1.000000000000 C8 C 0.413356550000 1.097019710000 -0.161796420000 1.000000000000 C9 C 0.450204820000 0.772102200000 -0.197967080000 1.000000000000 C10 C 0.372128080000 0.755224270000 -0.120764760000 1.000000000000 C11 C 0.331475950000 0.640727900000 -0.080538070000 1.000000000000 C12 C 0.289460670000 0.754571260000 -0.039039990000 1.000000000000 C13 C 0.210506260000 0.754570260000 0.039021790000 1.000000000000 C14 C 0.168482250000 0.640758720000 0.080514170000 1.000000000000 C15 C 0.127859580000 0.755300620000 0.120764990000 1.000000000000 N1 N 0.047704660000 0.995028250000 0.200221860000 1.000000000000 N2 N 0.168637320000 1.100902810000 0.080640320000 1.000000000000 N3 N 0.331409820000 1.100865690000 -0.080613490000 1.000000000000 N4 N 0.452294320000 0.994948940000 -0.200235280000 1.000000000000 N5 N 0.413910940000 0.651018610000 -0.161985250000 1.000000000000 N6 N 0.249962790000 0.643758140000 -0.000027560000 1.000000000000 N7 N 0.086066420000 0.651052170000 0.161986860000 1.000000000000 H1 H 0.016597630000 0.692130390000 0.230663800000 1.000000000000 H2 H 0.086681890000 1.272407510000 0.161834580000 1.000000000000 H3 H 0.250002600000 1.277110960000 0.000009810000 1.000000000000 H4 H 0.413275880000 1.272356210000 -0.161887660000 1.000000000000 H5 H 0.483385890000 0.692032800000 -0.230669720000 1.000000000000 H6 H 0.331510000000 0.466292710000 -0.080453980000 1.000000000000 H7 H 0.168508600000 0.466304170000 0.080467400000 1.000000000000 #END data_7a_opt-QR-5-4220-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.0838 _cell_length_b 6.2012 _cell_length_c 10.776 _cell_angle_alpha 90.0 _cell_angle_beta 95.043 _cell_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 0.085268740000 0.231439370000 0.082362210000 1.000000000000 C2 C 0.121251270000 -0.093634190000 0.008468300000 1.000000000000 C3 C 0.164407850000 0.015989530000 -0.078365630000 1.000000000000 C4 C 0.241910680000 0.014374080000 -0.235007710000 1.000000000000 C5 C 0.282762170000 -0.098780420000 -0.317882120000 1.000000000000 C6 C 0.323787210000 0.014568260000 -0.400421230000 1.000000000000 C7 C 0.401295480000 0.016631720000 -0.557058010000 1.000000000000 C8 C 0.444307300000 -0.092778450000 -0.644189500000 1.000000000000 C9 C 0.480726920000 0.232503860000 -0.717168440000 1.000000000000 C10 C 0.403619020000 0.249192560000 -0.561241220000 1.000000000000 C11 C 0.363535550000 0.363690080000 -0.479893900000 1.000000000000 C12 C 0.322004810000 0.249654080000 -0.396182620000 1.000000000000 C13 C 0.244040200000 0.249434430000 -0.238536590000 1.000000000000 C14 C 0.202658440000 0.363260840000 -0.154513390000 1.000000000000 C15 C 0.162413500000 0.248532730000 -0.073509450000 1.000000000000 N1 N 0.082924710000 0.008391430000 0.086327520000 1.000000000000 N2 N 0.202281890000 -0.097270170000 -0.155284060000 1.000000000000 N3 N 0.363260960000 -0.096829580000 -0.480465640000 1.000000000000 N4 N 0.482784390000 0.009469990000 -0.721757840000 1.000000000000 N5 N 0.444890950000 0.353589730000 -0.644475410000 1.000000000000 N6 N 0.283098550000 0.360446920000 -0.317196620000 1.000000000000 N7 N 0.121278980000 0.352720680000 0.010019110000 1.000000000000 H1 H 0.052658290000 0.311468480000 0.148671430000 1.000000000000 H2 H 0.121097680000 -0.269099760000 0.008216240000 1.000000000000 H3 H 0.282649970000 -0.273372980000 -0.318089070000 1.000000000000 H4 H 0.444258160000 -0.268241330000 -0.644365040000 1.000000000000 H5 H 0.513451560000 0.312722250000 -0.783241240000 1.000000000000 H6 H 0.363601360000 0.538255050000 -0.479655880000 1.000000000000 H7 H 0.202811540000 0.537841400000 -0.154332870000 1.000000000000 #END data_7a_opt-QR-5-5700-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.8793 _cell_length_b 6.2008 _cell_length_c 7.7954 _cell_angle_alpha 90.0 _cell_angle_beta 90.0973 _cell_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 0.021707140000 1.011715270000 0.300370430000 1.000000000000 C2 C -0.014486980000 0.685801780000 0.227898160000 1.000000000000 C3 C -0.057675130000 0.794495440000 0.140067650000 1.000000000000 C4 C -0.135327470000 0.791136200000 -0.017350380000 1.000000000000 C5 C -0.176260900000 0.677044140000 -0.100124210000 1.000000000000 C6 C -0.217332940000 0.789523870000 -0.183611300000 1.000000000000 C7 C -0.294978500000 0.789846090000 -0.341047720000 1.000000000000 C8 C -0.338033860000 0.679468870000 -0.428212090000 1.000000000000 C9 C -0.374614090000 1.003950770000 -0.502708020000 1.000000000000 C10 C -0.297335240000 1.022350590000 -0.346174580000 1.000000000000 C11 C -0.257160150000 1.137752050000 -0.264956220000 1.000000000000 C12 C -0.215526560000 1.024653750000 -0.180417280000 1.000000000000 C13 C -0.137385740000 1.026183060000 -0.022079000000 1.000000000000 C14 C -0.095884440000 1.140922170000 0.061742790000 1.000000000000 C15 C -0.055584770000 1.027095910000 0.143689700000 1.000000000000 N1 N 0.023964010000 0.788721180000 0.305560410000 1.000000000000 N2 N -0.095657090000 0.680389670000 0.063358740000 1.000000000000 N3 N -0.256869570000 0.677215300000 -0.263599420000 1.000000000000 N4 N -0.376606060000 0.780860970000 -0.506535110000 1.000000000000 N5 N -0.338721850000 1.125861250000 -0.430148800000 1.000000000000 N6 N -0.176521300000 1.136300010000 -0.101610680000 1.000000000000 N7 N -0.014323750000 1.132199570000 0.227021630000 1.000000000000 H1 H 0.054468250000 1.092466050000 0.366437230000 1.000000000000 H2 H -0.014387560000 0.510350540000 0.228541930000 1.000000000000 H3 H -0.176143330000 0.502452420000 -0.099580710000 1.000000000000 H4 H -0.337902560000 0.504005680000 -0.427827200000 1.000000000000 H5 H -0.407455150000 1.083421090000 -0.569312330000 1.000000000000 H6 H -0.257262230000 1.312342330000 -0.265361880000 1.000000000000 H7 H -0.096016220000 1.315502170000 0.061101000000 1.000000000000 #END data_7a_opt-QR-15-5690-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3 _cell_length_b 6.2105 _cell_length_c 13.9579 _cell_angle_alpha 90.0 _cell_angle_beta 71.8226 _cell_angle_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 0.245390690000 0.922820740000 0.127647340000 1.000000000000 C2 C 0.282686250000 0.598327590000 0.122508980000 1.000000000000 C3 C 0.325930300000 0.707673980000 0.123276930000 1.000000000000 C4 C 0.404183540000 0.705922450000 0.121909180000 1.000000000000 C5 C 0.445726710000 0.592922650000 0.119679000000 1.000000000000 C6 C 0.486811440000 0.705996310000 0.120519330000 1.000000000000 C7 C 0.565059530000 0.707942520000 0.119209930000 1.000000000000 C8 C 0.608738030000 0.598658900000 0.117043190000 1.000000000000 C9 C 0.644727480000 0.923278640000 0.120656480000 1.000000000000 C10 C 0.566820350000 0.940039460000 0.122256910000 1.000000000000 C11 C 0.526048720000 1.054376750000 0.124489250000 1.000000000000 C12 C 0.484394290000 0.940635000000 0.123727160000 1.000000000000 C13 C 0.405656940000 0.940543880000 0.125095810000 1.000000000000 C14 C 0.363535050000 1.054201550000 0.127392690000 1.000000000000 C15 C 0.323227870000 0.939764280000 0.126537680000 1.000000000000 N1 N 0.243669710000 0.700235400000 0.124600670000 1.000000000000 N2 N 0.364495400000 0.594585760000 0.121066670000 1.000000000000 N3 N 0.526962600000 0.594744300000 0.118351770000 1.000000000000 N4 N 0.647348950000 0.700651890000 0.117712490000 1.000000000000 N5 N 0.608251020000 1.044190880000 0.122893860000 1.000000000000 N6 N 0.444796620000 1.051267520000 0.125906840000 1.000000000000 N7 N 0.281376950000 1.043815110000 0.128714640000 1.000000000000 H1 H 0.212185990000 1.002729690000 0.129383670000 1.000000000000 H2 H 0.283033780000 0.423210300000 0.120101100000 1.000000000000 H3 H 0.446069230000 0.418661040000 0.117343620000 1.000000000000 H4 H 0.609088160000 0.423547350000 0.114775210000 1.000000000000 H5 H 0.677605010000 1.003269740000 0.121098280000 1.000000000000 H6 H 0.525674480000 1.228636250000 0.126783710000 1.000000000000 H7 H 0.363224220000 1.228429750000 0.129769290000 1.000000000000 #END data_7a_opt-QR-14-5970-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2184 _cell_length_b 30.1901 _cell_length_c 7.6512 _cell_angle_alpha 90.0 _cell_angle_beta 57.069 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.620371820000 0.268369940000 0.232467070000 1.000000000000 C2 C 0.283556390000 0.303666430000 0.251460090000 1.000000000000 C3 C 0.394708170000 0.345809730000 0.247803910000 1.000000000000 C4 C 0.389581280000 0.421549220000 0.251738640000 1.000000000000 C5 C 0.271156420000 0.461491920000 0.259654650000 1.000000000000 C6 C 0.386172570000 0.501539740000 0.255780960000 1.000000000000 C7 C 0.384889070000 0.577286810000 0.259497210000 1.000000000000 C8 C 0.270267160000 0.619308840000 0.267240240000 1.000000000000 C9 C 0.603720890000 0.654924060000 0.252385550000 1.000000000000 C10 C 0.624374800000 0.579558770000 0.247600070000 1.000000000000 C11 C 0.744168630000 0.540357950000 0.239642660000 1.000000000000 C12 C 0.628536040000 0.499767640000 0.243444690000 1.000000000000 C13 C 0.631813920000 0.423545700000 0.239507300000 1.000000000000 C14 C 0.751034240000 0.383073760000 0.231403250000 1.000000000000 C15 C 0.634581150000 0.343762260000 0.235402860000 1.000000000000 N1 N 0.390492580000 0.266158220000 0.244136200000 1.000000000000 N2 N 0.276258460000 0.382858070000 0.255659000000 1.000000000000 N3 N 0.269629890000 0.540132760000 0.263498710000 1.000000000000 N4 N 0.373902760000 0.656929290000 0.263896610000 1.000000000000 N5 N 0.730065340000 0.619900410000 0.244358810000 1.000000000000 N6 N 0.744508520000 0.461715000000 0.235656620000 1.000000000000 N7 N 0.743847950000 0.303510180000 0.227826890000 1.000000000000 H1 H 0.704428610000 0.236438740000 0.226474370000 1.000000000000 H2 H 0.102690680000 0.303570890000 0.260680170000 1.000000000000 H3 H 0.091246830000 0.461398390000 0.268718210000 1.000000000000 H4 H 0.089584350000 0.619245260000 0.276150370000 1.000000000000 H5 H 0.684827650000 0.686940690000 0.249993060000 1.000000000000 H6 H 0.923990050000 0.540419930000 0.230705200000 1.000000000000 H7 H 0.930964130000 0.383188190000 0.222292650000 1.000000000000 #END data_7a_opt-QR-9-430-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9853 _cell_length_b 6.6153 _cell_length_c 12.4133 _cell_angle_alpha 90.0 _cell_angle_beta 77.8533 _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 0.082229580000 1.000072330000 0.674469480000 1.000000000000 C2 C 0.009631670000 1.000298600000 0.855659330000 1.000000000000 C3 C -0.077242570000 1.000224120000 0.823360860000 1.000000000000 C4 C -0.233351840000 1.000191910000 0.864575290000 1.000000000000 C5 C -0.315613240000 1.000170020000 0.942399480000 1.000000000000 C6 C -0.398206220000 1.000118740000 0.907140710000 1.000000000000 C7 C -0.554314400000 1.000090440000 0.946511720000 1.000000000000 C8 C -0.640870410000 0.999967700000 1.023561350000 1.000000000000 C9 C -0.714413810000 1.000251420000 0.880095050000 1.000000000000 C10 C -0.559094340000 1.000194060000 0.831578080000 1.000000000000 C11 C -0.478365620000 1.000218020000 0.753473520000 1.000000000000 C12 C -0.394659920000 1.000146910000 0.788779370000 1.000000000000 C13 C -0.237577360000 1.000103030000 0.748236350000 1.000000000000 C14 C -0.154206090000 1.000046450000 0.669810110000 1.000000000000 C15 C -0.073135130000 1.000066550000 0.706136680000 1.000000000000 N1 N 0.086894330000 1.000234050000 0.784686700000 1.000000000000 N2 N -0.153548190000 1.000274330000 0.899691130000 1.000000000000 N3 N -0.477676800000 1.000054510000 0.983357320000 1.000000000000 N4 N -0.718433560000 1.000043670000 0.992546790000 1.000000000000 N5 N -0.642297340000 1.000309620000 0.800944790000 1.000000000000 N6 N -0.316277370000 1.000103620000 0.713154920000 1.000000000000 N7 N 0.009749610000 0.999978880000 0.632632630000 1.000000000000 H1 H 0.147995060000 0.999901520000 0.617480720000 1.000000000000 H2 H 0.009926060000 1.000399770000 0.943229250000 1.000000000000 H3 H -0.315345470000 1.000121910000 1.029542830000 1.000000000000 H4 H -0.640630040000 0.999750150000 1.111153820000 1.000000000000 H5 H -0.780430220000 1.000381300000 0.857117030000 1.000000000000 H6 H -0.478570290000 1.000369150000 0.666320460000 1.000000000000 H7 H -0.154538040000 1.000012720000 0.582686560000 1.000000000000 #END data_7a_opt-QR-15-8135-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.4942 _cell_length_b 6.2039 _cell_length_c 15.5537 _cell_angle_alpha 90.0 _cell_angle_beta 122.2281 _cell_angle_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 0.303856930000 0.723955670000 0.981456350000 1.000000000000 C2 C 0.267788180000 1.048445380000 0.906969460000 1.000000000000 C3 C 0.224047350000 0.938434970000 0.821131020000 1.000000000000 C4 C 0.145695570000 0.939269150000 0.665601320000 1.000000000000 C5 C 0.104519640000 1.051912110000 0.582913160000 1.000000000000 C6 C 0.062928580000 0.938187940000 0.501357790000 1.000000000000 C7 C -0.015425550000 0.935320270000 0.345852850000 1.000000000000 C8 C -0.058772420000 1.044223670000 0.258933690000 1.000000000000 C9 C -0.095992400000 0.718745950000 0.187701180000 1.000000000000 C10 C -0.018045140000 0.702904880000 0.342582390000 1.000000000000 C11 C 0.022353580000 0.588883720000 0.423748160000 1.000000000000 C12 C 0.064482120000 0.703261720000 0.506434180000 1.000000000000 C13 C 0.143321190000 0.704312040000 0.662937390000 1.000000000000 C14 C 0.185029010000 0.590997680000 0.746746520000 1.000000000000 C15 C 0.225855600000 0.706068800000 0.826776690000 1.000000000000 N1 N 0.306438920000 0.946880490000 0.984611230000 1.000000000000 N2 N 0.185868180000 1.051219620000 0.744360420000 1.000000000000 N3 N 0.023154810000 1.049116090000 0.421468850000 1.000000000000 N4 N -0.097793770000 0.941630640000 0.182308760000 1.000000000000 N5 N -0.059911380000 0.598119350000 0.260330500000 1.000000000000 N6 N 0.103689960000 0.592982670000 0.585234190000 1.000000000000 N7 N 0.267330790000 0.602384620000 0.910054770000 1.000000000000 H1 H 0.336762320000 0.644318340000 1.047548470000 1.000000000000 H2 H 0.268130480000 1.223806540000 0.906099140000 1.000000000000 H3 H 0.104825000000 1.226397320000 0.582055740000 1.000000000000 H4 H -0.058495470000 1.219561200000 0.258078990000 1.000000000000 H5 H -0.129183180000 0.638249320000 0.122430600000 1.000000000000 H6 H 0.022094520000 0.414398180000 0.424642420000 1.000000000000 H7 H 0.184693300000 0.416537590000 0.747571990000 1.000000000000 #END data_7a_opt-QR-14-7432-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.2978 _cell_length_b 6.2051 _cell_length_c 25.6932 _cell_angle_alpha 90.0 _cell_angle_beta 65.0538 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.422207810000 0.604062600000 0.947987360000 1.000000000000 C2 C 0.390403570000 0.279072550000 0.911700130000 1.000000000000 C3 C 0.352997700000 0.388527880000 0.868584930000 1.000000000000 C4 C 0.285563020000 0.386674040000 0.790978580000 1.000000000000 C5 C 0.249947850000 0.273498070000 0.750000230000 1.000000000000 C6 C 0.214375670000 0.386682220000 0.709020250000 1.000000000000 C7 C 0.146939580000 0.388544280000 0.631415640000 1.000000000000 C8 C 0.109565230000 0.279070480000 0.588285790000 1.000000000000 C9 C 0.077771060000 0.604057900000 0.552014770000 1.000000000000 C10 C 0.144949360000 0.620928390000 0.629230050000 1.000000000000 C11 C 0.179898920000 0.735487200000 0.669436940000 1.000000000000 C12 C 0.216065940000 0.621615560000 0.710948640000 1.000000000000 C13 C 0.283988320000 0.621610480000 0.789032290000 1.000000000000 C14 C 0.320158090000 0.735451250000 0.830537450000 1.000000000000 C15 C 0.355074520000 0.620952250000 0.870763440000 1.000000000000 N1 N 0.423932700000 0.381164810000 0.950168540000 1.000000000000 N2 N 0.319901100000 0.275239590000 0.830582280000 1.000000000000 N3 N 0.179997200000 0.275233310000 0.669421800000 1.000000000000 N4 N 0.076044970000 0.381159570000 0.549814680000 1.000000000000 N5 N 0.108970650000 0.725166350000 0.587970680000 1.000000000000 N6 N 0.250053230000 0.732446570000 0.749988120000 1.000000000000 N7 N 0.391051870000 0.725174380000 0.912024420000 1.000000000000 H1 H 0.450837540000 0.684120020000 0.980708220000 1.000000000000 H2 H 0.390335530000 0.103745870000 0.911748830000 1.000000000000 H3 H 0.249979860000 0.099024560000 0.750000940000 1.000000000000 H4 H 0.109716410000 0.103727620000 0.588244520000 1.000000000000 H5 H 0.049182680000 0.684123670000 0.519282910000 1.000000000000 H6 H 0.179826070000 0.909937860000 0.669486120000 1.000000000000 H7 H 0.320156510000 0.909934900000 0.830499720000 1.000000000000 #END data_7a_opt-QR-14-3063-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.2835 _cell_length_b 6.2079 _cell_length_c 30.3411 _cell_angle_alpha 90.0 _cell_angle_beta 119.1192 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.501703070000 0.869067850000 0.301347580000 1.000000000000 C2 C 0.639089990000 0.544234820000 0.337766110000 1.000000000000 C3 C 0.801917930000 0.653642610000 0.381007410000 1.000000000000 C4 C 1.095113200000 0.651830620000 0.458857310000 1.000000000000 C5 C 1.249928180000 0.538686240000 0.499975920000 1.000000000000 C6 C 1.404724090000 0.651828710000 0.541072800000 1.000000000000 C7 C 1.697905250000 0.653702710000 0.618932100000 1.000000000000 C8 C 1.860703840000 0.544291220000 0.662187690000 1.000000000000 C9 C 1.998098080000 0.869136120000 0.698591470000 1.000000000000 C10 C 1.706284650000 0.885979370000 0.621123810000 1.000000000000 C11 C 1.554354140000 1.000459940000 0.580780020000 1.000000000000 C12 C 1.397398400000 0.886669650000 0.539140510000 1.000000000000 C13 C 1.102335620000 0.886647850000 0.460809800000 1.000000000000 C14 C 0.945393490000 1.000436570000 0.419167330000 1.000000000000 C15 C 0.793473650000 0.885940260000 0.378809910000 1.000000000000 N1 N 0.493655500000 0.646272750000 0.299164020000 1.000000000000 N2 N 0.945596770000 0.540428460000 0.419154840000 1.000000000000 N3 N 1.554268610000 0.540450010000 0.580807220000 1.000000000000 N4 N 2.006144000000 0.646338330000 0.700777230000 1.000000000000 N5 N 1.862329790000 0.990182860000 0.662528890000 1.000000000000 N6 N 1.249850840000 0.997434580000 0.499975830000 1.000000000000 N7 N 0.637436450000 0.990132700000 0.337411060000 1.000000000000 H1 H 0.377833660000 0.949085260000 0.268515780000 1.000000000000 H2 H 0.639102010000 0.368982940000 0.337748300000 1.000000000000 H3 H 1.249883300000 0.364291880000 0.499973210000 1.000000000000 H4 H 1.860615080000 0.369027520000 0.662225380000 1.000000000000 H5 H 2.121931050000 0.949159920000 0.731425640000 1.000000000000 H6 H 1.554333730000 1.174854410000 0.580754720000 1.000000000000 H7 H 0.945497010000 1.174830900000 0.419189290000 1.000000000000 #END data_7a_opt-QR-5-1408-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 21.3945 _cell_length_b 6.2054 _cell_length_c 9.1158 _cell_angle_alpha 90.0 _cell_angle_beta 95.1758 _cell_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 0.497039070000 0.702073040000 0.765277790000 1.000000000000 C2 C 0.532428250000 1.027439190000 0.690127260000 1.000000000000 C3 C 0.575701620000 0.918487830000 0.603164810000 1.000000000000 C4 C 0.653095520000 0.921207070000 0.445736370000 1.000000000000 C5 C 0.693650690000 1.034854240000 0.362050560000 1.000000000000 C6 C 0.734834910000 0.922138980000 0.279462130000 1.000000000000 C7 C 0.812221770000 0.921191440000 0.122033340000 1.000000000000 C8 C 0.854897530000 1.031120470000 0.033976800000 1.000000000000 C9 C 0.892074720000 0.706601760000 -0.037924600000 1.000000000000 C10 C 0.815085740000 0.688844210000 0.118793170000 1.000000000000 C11 C 0.775296970000 0.573868850000 0.200924680000 1.000000000000 C12 C 0.733546080000 0.687219930000 0.284561850000 1.000000000000 C13 C 0.655654020000 0.686331920000 0.442919180000 1.000000000000 C14 C 0.614528990000 0.572027620000 0.527694400000 1.000000000000 C15 C 0.574116510000 0.686085060000 0.608717480000 1.000000000000 N1 N 0.494310860000 0.924915920000 0.768633750000 1.000000000000 N2 N 0.613321450000 1.032195550000 0.525528300000 1.000000000000 N3 N 0.773991820000 1.034043020000 0.198560360000 1.000000000000 N4 N 0.893569000000 0.929495360000 -0.043528540000 1.000000000000 N5 N 0.856581210000 0.585096040000 0.035626840000 1.000000000000 N6 N 0.694905550000 0.575976130000 0.364278690000 1.000000000000 N7 N 0.533203020000 0.581401480000 0.692918160000 1.000000000000 H1 H 0.464554140000 0.621646960000 0.832030650000 1.000000000000 H2 H 0.531943710000 1.202763150000 0.689333700000 1.000000000000 H3 H 0.693156980000 1.209307060000 0.361157150000 1.000000000000 H4 H 0.854379530000 1.206449560000 0.032990170000 1.000000000000 H5 H 0.925000360000 0.626926310000 -0.103901900000 1.000000000000 H6 H 0.775789070000 0.399413730000 0.201915140000 1.000000000000 H7 H 0.615043150000 0.397577480000 0.528462530000 1.000000000000 #END data_7a_opt-QR-14-5307-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7701 _cell_length_b 59.1602 _cell_length_c 5.3958 _cell_angle_alpha 90.0 _cell_angle_beta 96.5065 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.205030690000 0.971991500000 0.096514770000 1.000000000000 C2 C -0.073645260000 0.954050880000 -0.246333600000 1.000000000000 C3 C 0.047597560000 0.932604220000 -0.142302010000 1.000000000000 C4 C 0.084320840000 0.894069120000 -0.160234970000 1.000000000000 C5 C 0.001107920000 0.873746530000 -0.285473110000 1.000000000000 C6 C 0.124763960000 0.853363490000 -0.177146490000 1.000000000000 C7 C 0.164806010000 0.814820460000 -0.191257350000 1.000000000000 C8 C 0.085899060000 0.793438210000 -0.313010820000 1.000000000000 C9 C 0.401277500000 0.775306170000 0.014523580000 1.000000000000 C10 C 0.378417340000 0.813655410000 0.047929780000 1.000000000000 C11 C 0.463208610000 0.833597030000 0.174390120000 1.000000000000 C12 C 0.338477360000 0.854246200000 0.065597050000 1.000000000000 C13 C 0.299791370000 0.893035450000 0.081747360000 1.000000000000 C14 C 0.383151260000 0.913619470000 0.207808180000 1.000000000000 C15 C 0.258639990000 0.933628450000 0.097974360000 1.000000000000 N1 N 0.000477020000 0.973122690000 -0.133054560000 1.000000000000 N2 N -0.037065030000 0.913751640000 -0.267061000000 1.000000000000 N3 N 0.042421330000 0.833734360000 -0.300240090000 1.000000000000 N4 N 0.198388910000 0.774301130000 -0.215726020000 1.000000000000 N5 N 0.494257910000 0.793120400000 0.146863750000 1.000000000000 N6 N 0.420397010000 0.873611300000 0.187977300000 1.000000000000 N7 N 0.333310490000 0.954098360000 0.214081730000 1.000000000000 H1 H 0.261681310000 0.988229400000 0.185973120000 1.000000000000 H2 H -0.233754230000 0.954107210000 -0.427272530000 1.000000000000 H3 H -0.158434360000 0.873796900000 -0.465421120000 1.000000000000 H4 H -0.074583130000 0.793494950000 -0.493766740000 1.000000000000 H5 H 0.490876850000 0.759019520000 0.090279420000 1.000000000000 H6 H 0.622814450000 0.833553980000 0.354264240000 1.000000000000 H7 H 0.542573390000 0.913552390000 0.387776460000 1.000000000000 #END data_7a_opt-QR-9-664-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.7457 _cell_length_b 29.3945 _cell_length_c 5.4539 _cell_angle_alpha 90.0 _cell_angle_beta 49.3732 _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 0.315269870000 0.448528160000 0.717707710000 1.000000000000 C2 C 0.462745710000 0.412114190000 0.235107930000 1.000000000000 C3 C 0.413081730000 0.368890880000 0.397638880000 1.000000000000 C4 C 0.413897940000 0.291088230000 0.394935800000 1.000000000000 C5 C 0.465158090000 0.250012890000 0.226904590000 1.000000000000 C6 C 0.413838880000 0.208923220000 0.394947680000 1.000000000000 C7 C 0.412992130000 0.131119660000 0.397698550000 1.000000000000 C8 C 0.462494880000 0.087908850000 0.235224060000 1.000000000000 C9 C 0.315443440000 0.051490000000 0.717649710000 1.000000000000 C10 C 0.307748260000 0.128917740000 0.742709700000 1.000000000000 C11 C 0.255851420000 0.169229670000 0.912778260000 1.000000000000 C12 C 0.307395890000 0.210866050000 0.743741490000 1.000000000000 C13 C 0.307335480000 0.289153810000 0.743781540000 1.000000000000 C14 C 0.255677090000 0.330785840000 0.912846230000 1.000000000000 C15 C 0.307619210000 0.371102460000 0.742764120000 1.000000000000 N1 N 0.416402390000 0.450686480000 0.386745360000 1.000000000000 N2 N 0.464457760000 0.330775060000 0.229455110000 1.000000000000 N3 N 0.464302820000 0.169239550000 0.229509190000 1.000000000000 N4 N 0.416316100000 0.049327690000 0.386746550000 1.000000000000 N5 N 0.260597210000 0.087531200000 0.897456850000 1.000000000000 N6 N 0.257105420000 0.250013660000 0.908330240000 1.000000000000 N7 N 0.260316690000 0.412489370000 0.897526130000 1.000000000000 H1 H 0.278834590000 0.481362150000 0.836634050000 1.000000000000 H2 H 0.542269690000 0.412126290000 -0.025236590000 1.000000000000 H3 H 0.544219170000 0.250014470000 -0.032160730000 1.000000000000 H4 H 0.541816200000 0.087890040000 -0.025068980000 1.000000000000 H5 H 0.279229210000 0.018657940000 0.836539030000 1.000000000000 H6 H 0.176880190000 0.169259010000 1.171770380000 1.000000000000 H7 H 0.176601720000 0.330753330000 1.171851840000 1.000000000000 #END data_7a_opt-QR-2-5918-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.842 _cell_length_b 6.2146 _cell_length_c 20.7882 _cell_angle_alpha 70.7183 _cell_angle_beta 119.3054 _cell_angle_gamma 111.87790000000001 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 0.661808920000 0.557006230000 0.942568900000 1.000000000000 C2 C 0.443305610000 0.191075630000 0.911666900000 1.000000000000 C3 C 0.192718460000 0.261628310000 0.867577730000 1.000000000000 C4 C -0.261889990000 0.185887750000 0.791202030000 1.000000000000 C5 C -0.503902630000 0.031506370000 0.752515000000 1.000000000000 C6 C -0.741976910000 0.107893320000 0.710467490000 1.000000000000 C7 C -1.196496320000 0.035922730000 0.634022520000 1.000000000000 C8 C -1.450885970000 -0.116658300000 0.593166100000 1.000000000000 C9 C -1.658100550000 0.179948740000 0.552665120000 1.000000000000 C10 C -1.205414210000 0.270669700000 0.628439740000 1.000000000000 C11 C -0.967861050000 0.425701190000 0.666355890000 1.000000000000 C12 C -0.726540980000 0.349230130000 0.708901820000 1.000000000000 C13 C -0.269109980000 0.423572520000 0.785777190000 1.000000000000 C14 C -0.023851180000 0.579203430000 0.824953490000 1.000000000000 C15 C 0.209721590000 0.500707190000 0.866274740000 1.000000000000 N1 N 0.670506550000 0.331796140000 0.948020480000 1.000000000000 N2 N -0.031952280000 0.109935530000 0.831846780000 1.000000000000 N3 N -0.975796460000 -0.043356990000 0.673113460000 1.000000000000 N4 N -1.674560870000 -0.049252530000 0.553778130000 1.000000000000 N5 N -1.445467700000 0.337596300000 0.586275880000 1.000000000000 N6 N -0.495880670000 0.499356410000 0.745708480000 1.000000000000 N7 N 0.453393630000 0.646291230000 0.905341650000 1.000000000000 H1 H 0.855147120000 0.669877410000 0.973577080000 1.000000000000 H2 H 0.440320530000 0.012297620000 0.914309790000 1.000000000000 H3 H -0.506881190000 -0.146326030000 0.755080950000 1.000000000000 H4 H -1.453932000000 -0.295344640000 0.595690970000 1.000000000000 H5 H -1.848625310000 0.230327060000 0.519273100000 1.000000000000 H6 H -0.964719420000 0.603520210000 0.663844750000 1.000000000000 H7 H -0.021020660000 0.756996550000 0.822343330000 1.000000000000 #END data_7a_opt-QR-2-4578-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.9019 _cell_length_b 6.2068 _cell_length_c 24.2891 _cell_angle_alpha 106.628 _cell_angle_beta 78.099 _cell_angle_gamma 121.97279999999999 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 0.801222410000 0.963028180000 0.445913820000 1.000000000000 C2 C 0.980111440000 1.324038130000 0.410950080000 1.000000000000 C3 C 1.182772780000 1.251340600000 0.367476970000 1.000000000000 C4 C 1.551460940000 1.321737610000 0.289994590000 1.000000000000 C5 C 1.748200390000 1.472443220000 0.249512650000 1.000000000000 C6 C 1.940738390000 1.394111610000 0.208146400000 1.000000000000 C7 C 2.309313710000 1.460757710000 0.130661710000 1.000000000000 C8 C 2.516010890000 1.609502890000 0.088017330000 1.000000000000 C9 C 2.682847980000 1.313006690000 0.050549580000 1.000000000000 C10 C 2.315593100000 1.227689430000 0.127591460000 1.000000000000 C11 C 2.122447720000 1.076294530000 0.167284360000 1.000000000000 C12 C 1.927164230000 1.154718110000 0.209182800000 1.000000000000 C13 C 1.556149240000 1.085708600000 0.287146120000 1.000000000000 C14 C 1.356649920000 0.933812290000 0.328142510000 1.000000000000 C15 C 1.167786400000 1.014164810000 0.368753680000 1.000000000000 N1 N 0.795323460000 1.186702580000 0.448969350000 1.000000000000 N2 N 1.365542250000 1.399552130000 0.329969660000 1.000000000000 N3 N 2.130813280000 1.541784700000 0.169055690000 1.000000000000 N4 N 2.697016320000 1.540272070000 0.049223740000 1.000000000000 N5 N 2.509928010000 1.158788250000 0.085981350000 1.000000000000 N6 N 1.739568250000 1.008087080000 0.247729160000 1.000000000000 N7 N 0.969585540000 0.872161470000 0.409553080000 1.000000000000 H1 H 0.643895500000 0.852961290000 0.478278340000 1.000000000000 H2 H 0.983408590000 1.501463950000 0.411664700000 1.000000000000 H3 H 1.751378930000 1.648910550000 0.250189900000 1.000000000000 H4 H 2.519064680000 1.786761500000 0.088654750000 1.000000000000 H5 H 2.837149660000 1.261051030000 0.017556900000 1.000000000000 H6 H 2.119234180000 0.899854490000 0.166666850000 1.000000000000 H7 H 1.353543000000 0.757330540000 0.327443030000 1.000000000000 #END data_7a_opt-QR-14-4032-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8334 _cell_length_b 30.1558 _cell_length_c 12.4423 _cell_angle_alpha 90.0 _cell_angle_beta 57.633900000000004 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.990512930000 0.443504910000 0.191421820000 1.000000000000 C2 C 0.955999670000 0.408010950000 0.358931270000 1.000000000000 C3 C 0.967591900000 0.365889230000 0.302518890000 1.000000000000 C4 C 0.967388870000 0.290045530000 0.303467900000 1.000000000000 C5 C 0.955663990000 0.249996400000 0.361764510000 1.000000000000 C6 C 0.967491520000 0.209959600000 0.303451850000 1.000000000000 C7 C 0.967749930000 0.134116540000 0.302490120000 1.000000000000 C8 C 0.956544970000 0.091988730000 0.358848600000 1.000000000000 C9 C 0.989984780000 0.056498820000 0.191489580000 1.000000000000 C10 C 0.991862650000 0.131967330000 0.182785800000 1.000000000000 C11 C 1.003801170000 0.171272220000 0.123778320000 1.000000000000 C12 C 0.992086830000 0.211855270000 0.182400810000 1.000000000000 C13 C 0.992193100000 0.288167370000 0.182393230000 1.000000000000 C14 C 1.004252150000 0.328744670000 0.123718050000 1.000000000000 C15 C 0.992224450000 0.368039670000 0.182735340000 1.000000000000 N1 N 0.966832950000 0.445614760000 0.306312910000 1.000000000000 N2 N 0.955629430000 0.328722280000 0.360901010000 1.000000000000 N3 N 0.955993770000 0.171267430000 0.360846480000 1.000000000000 N4 N 0.967062470000 0.054390670000 0.306268010000 1.000000000000 N5 N 1.002472440000 0.091626420000 0.129125110000 1.000000000000 N6 N 1.003778510000 0.250002470000 0.125299740000 1.000000000000 N7 N 1.003331780000 0.408388990000 0.129001510000 1.000000000000 H1 H 0.999221470000 0.475526070000 0.150122410000 1.000000000000 H2 H 0.937479130000 0.408021970000 0.449296130000 1.000000000000 H3 H 0.937455050000 0.250009320000 0.451650510000 1.000000000000 H4 H 0.938626390000 0.091985760000 0.449124440000 1.000000000000 H5 H 0.998057490000 0.024485050000 0.150294680000 1.000000000000 H6 H 1.021801620000 0.171287710000 0.033934110000 1.000000000000 H7 H 1.022611640000 0.328701570000 0.033812260000 1.000000000000 #END data_7a_opt-QR-15-14865-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.3163 _cell_length_b 6.2024 _cell_length_c 14.0748 _cell_angle_alpha 90.0 _cell_angle_beta 70.2858 _cell_angle_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 0.359234500000 0.519359610000 0.124436660000 1.000000000000 C2 C 0.322306860000 0.194456000000 0.126505760000 1.000000000000 C3 C 0.279153860000 0.304180550000 0.125526600000 1.000000000000 C4 C 0.201215090000 0.302747250000 0.125120950000 1.000000000000 C5 C 0.159906620000 0.189725960000 0.125636610000 1.000000000000 C6 C 0.118893200000 0.303167140000 0.124657780000 1.000000000000 C7 C 0.040957270000 0.305398350000 0.124222410000 1.000000000000 C8 C -0.002473620000 0.196139440000 0.124661060000 1.000000000000 C9 C -0.038547990000 0.521419580000 0.122470560000 1.000000000000 C10 C 0.039050570000 0.537903980000 0.122736220000 1.000000000000 C11 C 0.079587840000 0.652265640000 0.122199110000 1.000000000000 C12 C 0.121155630000 0.538173420000 0.123126160000 1.000000000000 C13 C 0.199590090000 0.537746200000 0.123506790000 1.000000000000 C14 C 0.241450680000 0.651421560000 0.122942540000 1.000000000000 C15 C 0.281696060000 0.536627640000 0.123926850000 1.000000000000 N1 N 0.361085770000 0.296373690000 0.126010520000 1.000000000000 N2 N 0.240831120000 0.191049950000 0.126106470000 1.000000000000 N3 N 0.079003770000 0.191890580000 0.125153100000 1.000000000000 N4 N -0.040975730000 0.298465110000 0.123830580000 1.000000000000 N5 N -0.002294230000 0.642394620000 0.121890710000 1.000000000000 N6 N 0.160515770000 0.648814100000 0.122578180000 1.000000000000 N7 N 0.323294240000 0.640695880000 0.123410510000 1.000000000000 H1 H 0.392246140000 0.599266250000 0.123995640000 1.000000000000 H2 H 0.322077450000 0.019053200000 0.127711120000 1.000000000000 H3 H 0.159684310000 0.015177500000 0.126765090000 1.000000000000 H4 H -0.002689060000 0.020730600000 0.125707550000 1.000000000000 H5 H -0.071345470000 0.601685250000 0.121840250000 1.000000000000 H6 H 0.079818990000 0.826798330000 0.121120080000 1.000000000000 H7 H 0.241643380000 0.825950040000 0.121777560000 1.000000000000 #END data_7a_opt-QR-9-2888-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2071 _cell_length_b 29.2885 _cell_length_c 7.3262 _cell_angle_alpha 90.0 _cell_angle_beta 115.13050000000001 _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 0.112946390000 0.574346750000 0.260166820000 1.000000000000 C2 C 0.438443430000 0.537800540000 0.261413220000 1.000000000000 C3 C 0.329593920000 0.494432950000 0.262548770000 1.000000000000 C4 C 0.332512560000 0.416355660000 0.264706120000 1.000000000000 C5 C 0.446214270000 0.375114800000 0.265828130000 1.000000000000 C6 C 0.333621750000 0.333888310000 0.266934710000 1.000000000000 C7 C 0.332825390000 0.255808890000 0.269078610000 1.000000000000 C8 C 0.442792980000 0.212432860000 0.270164080000 1.000000000000 C9 C 0.118571580000 0.175895210000 0.271468110000 1.000000000000 C10 C 0.100596750000 0.253594690000 0.269252390000 1.000000000000 C11 C -0.014448960000 0.294055420000 0.268138150000 1.000000000000 C12 C 0.098732890000 0.335835920000 0.266898310000 1.000000000000 C13 C 0.097624280000 0.414406420000 0.264655190000 1.000000000000 C14 C -0.016805230000 0.456190300000 0.263421190000 1.000000000000 C15 C 0.097149520000 0.496648460000 0.262322360000 1.000000000000 N1 N 0.335825920000 0.576525020000 0.260266240000 1.000000000000 N2 N 0.443388850000 0.456176300000 0.263672140000 1.000000000000 N3 N 0.445541160000 0.294061550000 0.267983780000 1.000000000000 N4 N 0.341322540000 0.173714940000 0.271332360000 1.000000000000 N5 N -0.002973450000 0.212055560000 0.270516250000 1.000000000000 N6 N -0.012616500000 0.375129690000 0.265749800000 1.000000000000 N7 N -0.007674220000 0.538201950000 0.261066660000 1.000000000000 H1 H 0.032359660000 0.607310360000 0.259062700000 1.000000000000 H2 H 0.613775560000 0.537818660000 0.261507680000 1.000000000000 H3 H 0.620616470000 0.375132290000 0.265776580000 1.000000000000 H4 H 0.617976030000 0.212430190000 0.269955680000 1.000000000000 H5 H 0.039060000000 0.142932460000 0.272517550000 1.000000000000 H6 H -0.188804570000 0.294079030000 0.268268940000 1.000000000000 H7 H -0.191217280000 0.456152240000 0.263398980000 1.000000000000 #END data_7a_opt-QR-14-3572-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2153 _cell_length_b 30.141 _cell_length_c 7.7356 _cell_angle_alpha 90.0 _cell_angle_beta 123.94140000000002 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.373843000000 0.369996910000 0.738478460000 1.000000000000 C2 C 0.710581240000 0.334650380000 0.756282300000 1.000000000000 C3 C 0.598138830000 0.292441400000 0.750763770000 1.000000000000 C4 C 0.601379920000 0.216563380000 0.751502410000 1.000000000000 C5 C 0.719093520000 0.176560050000 0.757844820000 1.000000000000 C6 C 0.602783550000 0.136442850000 0.752141200000 1.000000000000 C7 C 0.602189400000 0.060567590000 0.752672160000 1.000000000000 C8 C 0.716033060000 0.018478160000 0.758728000000 1.000000000000 C9 C 0.380910230000 -0.017200070000 0.742077250000 1.000000000000 C10 C 0.362070010000 0.058294380000 0.740463740000 1.000000000000 C11 C 0.242971980000 0.097541870000 0.734054090000 1.000000000000 C12 C 0.359889460000 0.138214520000 0.739659870000 1.000000000000 C13 C 0.358484800000 0.214552670000 0.738936000000 1.000000000000 C14 C 0.240032250000 0.255095770000 0.732474280000 1.000000000000 C15 C 0.357737080000 0.294478180000 0.738241570000 1.000000000000 N1 N 0.604310870000 0.372211810000 0.750452240000 1.000000000000 N2 N 0.715935160000 0.255337930000 0.757155780000 1.000000000000 N3 N 0.718627660000 0.097794350000 0.758329630000 1.000000000000 N4 N 0.611214370000 -0.019203420000 0.753717680000 1.000000000000 N5 N 0.255135260000 0.017872080000 0.735408260000 1.000000000000 N6 N 0.244621490000 0.176333620000 0.733399060000 1.000000000000 N7 N 0.249199250000 0.334785010000 0.732253500000 1.000000000000 H1 H 0.290386700000 0.401975320000 0.733764090000 1.000000000000 H2 H 0.891891790000 0.334749360000 0.765692980000 1.000000000000 H3 H 0.899423410000 0.176651940000 0.767055900000 1.000000000000 H4 H 0.897154420000 0.018556990000 0.767827830000 1.000000000000 H5 H 0.298789570000 -0.049279680000 0.738239040000 1.000000000000 H6 H 0.062707830000 0.097480310000 0.724925990000 1.000000000000 H7 H 0.059670790000 0.254983580000 0.723183530000 1.000000000000 #END data_7a_opt-QR-1-1193-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.1438 _cell_length_b 6.2094 _cell_length_c 8.9959 _cell_angle_alpha 132.4698 _cell_angle_beta 54.46800000000001 _cell_angle_gamma 119.9972 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.585100130000 0.766918470000 0.961516840000 1.000000000000 C2 C 0.440105980000 1.055948850000 1.033383340000 1.000000000000 C3 C 0.266329540000 0.904466120000 1.120267480000 1.000000000000 C4 C -0.045790710000 0.830439610000 1.276071830000 1.000000000000 C5 C -0.210213910000 0.903500880000 1.358063670000 1.000000000000 C6 C -0.375443130000 0.750357640000 1.440660120000 1.000000000000 C7 C -0.687579940000 0.672647860000 1.596480870000 1.000000000000 C8 C -0.860599340000 0.739988660000 1.682854830000 1.000000000000 C9 C -1.007828950000 0.379407300000 1.756311030000 1.000000000000 C10 C -0.697245970000 0.438134890000 1.601381830000 1.000000000000 C11 C -0.535900910000 0.362976640000 1.520929800000 1.000000000000 C12 C -0.368463050000 0.517437900000 1.437346660000 1.000000000000 C13 C -0.054372690000 0.593869750000 1.280644530000 1.000000000000 C14 C 0.112263260000 0.520776530000 1.197637110000 1.000000000000 C15 C 0.274418760000 0.674532340000 1.116589160000 1.000000000000 N1 N 0.594529240000 0.991619600000 0.956461990000 1.000000000000 N2 N 0.113820790000 0.980448160000 1.196242650000 1.000000000000 N3 N -0.534287370000 0.823059740000 1.519892660000 1.000000000000 N4 N -1.015716550000 0.600255810000 1.760277190000 1.000000000000 N5 N -0.863673640000 0.293481040000 1.684417540000 1.000000000000 N6 N -0.211807330000 0.444927990000 1.359301600000 1.000000000000 N7 N 0.440114340000 0.610839170000 1.034078780000 1.000000000000 H1 H 0.716589240000 0.719136330000 0.896141010000 1.000000000000 H2 H 0.440775390000 1.231086480000 1.032807410000 1.000000000000 H3 H -0.209582550000 1.077919890000 1.357651940000 1.000000000000 H4 H -0.859995760000 0.915429090000 1.682616260000 1.000000000000 H5 H -1.139864160000 0.267235700000 1.822145410000 1.000000000000 H6 H -0.536417030000 0.188524080000 1.521210840000 1.000000000000 H7 H 0.111525900000 0.346419360000 1.198188010000 1.000000000000 #END