data_7b_opt-QR-9-2527-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.2208 _cell_length_b 6.2771 _cell_length_c 6.8774 _cell_angle_alpha 90.0 _cell_angle_beta 69.7517 _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 0.083688630000 0.566536180000 0.093146490000 1.000000000000 C2 C 0.111234300000 0.905648440000 0.089147510000 1.000000000000 C3 C 0.157426240000 0.823792740000 0.083335300000 1.000000000000 C4 C 0.196657770000 0.948543750000 0.078227420000 1.000000000000 C5 C 0.240191590000 0.848244710000 0.072715550000 1.000000000000 C6 C 0.281836650000 0.960123150000 0.067306470000 1.000000000000 C7 C 0.323482410000 0.848281500000 0.061930810000 1.000000000000 C8 C 0.367021260000 0.948572560000 0.056364810000 1.000000000000 C9 C 0.406257910000 0.823790640000 0.051183160000 1.000000000000 C10 C 0.452457570000 0.905653140000 0.045291740000 1.000000000000 C11 C 0.480006140000 0.566506950000 0.041224140000 1.000000000000 C12 C 0.401199530000 0.594182880000 0.051546830000 1.000000000000 C13 C 0.321785000000 0.615371840000 0.062032140000 1.000000000000 C14 C 0.241889350000 0.615363930000 0.072592530000 1.000000000000 C15 C 0.162489860000 0.594177670000 0.082897570000 1.000000000000 N1 N 0.074973660000 0.783520370000 0.093941970000 1.000000000000 N2 N 0.488725350000 0.783516260000 0.040420980000 1.000000000000 N3 N 0.440390900000 0.469298610000 0.046214460000 1.000000000000 N4 N 0.360842290000 0.496152490000 0.056734630000 1.000000000000 N5 N 0.281836420000 0.508241180000 0.067321860000 1.000000000000 N6 N 0.202842100000 0.496116850000 0.077764700000 1.000000000000 N7 N 0.123300930000 0.469293360000 0.088123400000 1.000000000000 H1 H 0.052854590000 0.467721890000 0.097172370000 1.000000000000 H2 H 0.105805300000 1.077483370000 0.089596200000 1.000000000000 H3 H 0.194241900000 1.121285490000 0.078383740000 1.000000000000 H4 H 0.281837170000 1.133172220000 0.067294300000 1.000000000000 H5 H 0.369436440000 1.121294930000 0.056168140000 1.000000000000 H6 H 0.457891860000 1.077467030000 0.044826330000 1.000000000000 H7 H 0.510848250000 0.467688520000 0.037052590000 1.000000000000 #END data_7b_opt-QR-2-6921-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2776 _cell_length_b 9.5443 _cell_length_c 14.9553 _cell_angle_alpha 62.45980000000001 _cell_angle_beta 77.8882 _cell_angle_gamma 48.857000000000006 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 0.492017260000 0.769096630000 0.603944240000 1.000000000000 C2 C 0.806665970000 0.766010910000 0.659025980000 1.000000000000 C3 C 0.682838390000 0.761804450000 0.751315000000 1.000000000000 C4 C 0.772178380000 0.758027720000 0.829715530000 1.000000000000 C5 C 0.632408180000 0.754027780000 0.916700340000 1.000000000000 C6 C 0.706632450000 0.750055800000 0.999914810000 1.000000000000 C7 C 0.557139610000 0.746099840000 1.083127790000 1.000000000000 C8 C 0.617997290000 0.742032920000 1.170132060000 1.000000000000 C9 C 0.457873370000 0.738213410000 1.248531410000 1.000000000000 C10 C 0.497867320000 0.733918290000 1.340846550000 1.000000000000 C11 C 0.134318960000 0.730821330000 1.395915370000 1.000000000000 C12 C 0.233141700000 0.738410710000 1.238426510000 1.000000000000 C13 C 0.325901810000 0.746161790000 1.079740320000 1.000000000000 C14 C 0.397905700000 0.753980010000 0.920066040000 1.000000000000 C15 C 0.448458980000 0.761559300000 0.761410800000 1.000000000000 N1 N 0.717194940000 0.769573560000 0.586551900000 1.000000000000 N2 N 0.343113370000 0.730287010000 1.413317400000 1.000000000000 N3 N 0.073068900000 0.734442660000 1.316760470000 1.000000000000 N4 N 0.171587530000 0.742235220000 1.157781690000 1.000000000000 N5 N 0.254773850000 0.750087160000 0.999898750000 1.000000000000 N6 N 0.313858870000 0.757810010000 0.842037610000 1.000000000000 N7 N 0.358898670000 0.765427700000 0.683092150000 1.000000000000 H1 H 0.421047120000 0.772059770000 0.542327470000 1.000000000000 H2 H 0.983632190000 0.766260410000 0.648203970000 1.000000000000 H3 H 0.947247920000 0.758096960000 0.824894950000 1.000000000000 H4 H 0.879720850000 0.750018670000 0.999925400000 1.000000000000 H5 H 0.788450740000 0.741908140000 1.174955360000 1.000000000000 H6 H 0.664554480000 0.733615450000 1.351698690000 1.000000000000 H7 H 0.007801780000 0.727700930000 1.457552600000 1.000000000000 #END data_7b_opt-QR-2-14847-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.0676 _cell_length_b 6.2774 _cell_length_c 6.9225 _cell_angle_alpha 90.0016 _cell_angle_beta 83.3878 _cell_angle_gamma 77.1105 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 0.396371190000 0.736020340000 0.378352400000 1.000000000000 C2 C 0.341259740000 0.424463610000 0.429588880000 1.000000000000 C3 C 0.248896870000 0.552528010000 0.516444440000 1.000000000000 C4 C 0.170432240000 0.466981090000 0.590002670000 1.000000000000 C5 C 0.083367690000 0.610803790000 0.671838450000 1.000000000000 C6 C 0.000080440000 0.540578860000 0.749970770000 1.000000000000 C7 C -0.083196510000 0.694051790000 0.828112970000 1.000000000000 C8 C -0.170273570000 0.637296780000 0.909878480000 1.000000000000 C9 C -0.248736580000 0.801294700000 0.983408390000 1.000000000000 C10 C -0.341134630000 0.765629690000 1.070183820000 1.000000000000 C11 C -0.396230120000 1.132292070000 1.121408710000 1.000000000000 C12 C -0.238607990000 1.025826370000 0.973635180000 1.000000000000 C13 C -0.079808640000 0.925246600000 0.824846210000 1.000000000000 C14 C 0.079987860000 0.845371370000 0.675135570000 1.000000000000 C15 C 0.238761710000 0.787166980000 0.526186590000 1.000000000000 N1 N 0.413784840000 0.510334900000 0.361671670000 1.000000000000 N2 N -0.413661080000 0.924027420000 1.138074820000 1.000000000000 N3 N -0.316999260000 1.189885690000 1.046946370000 1.000000000000 N4 N -0.157907480000 1.083511350000 0.897893250000 1.000000000000 N5 N 0.000094270000 0.992414830000 0.749993640000 1.000000000000 N6 N 0.158069020000 0.925567450000 0.602007180000 1.000000000000 N7 N 0.317148620000 0.872851240000 0.452805770000 1.000000000000 H1 H 0.458028790000 0.804004950000 0.320567230000 1.000000000000 H2 H 0.352119380000 0.247216090000 0.419150590000 1.000000000000 H3 H 0.175251210000 0.291825810000 0.585318950000 1.000000000000 H4 H 0.000079380000 0.367519070000 0.749919140000 1.000000000000 H5 H -0.175109740000 0.466969990000 0.914516870000 1.000000000000 H6 H -0.351997810000 0.599243950000 1.080592730000 1.000000000000 H7 H -0.457895480000 1.261960790000 1.179112870000 1.000000000000 #END data_7b_opt-QR-2-6556-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0387 _cell_length_b 6.2744 _cell_length_c 14.9426 _cell_angle_alpha 77.87740000000001 _cell_angle_beta 81.5664 _cell_angle_gamma 45.9527 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 0.249661260000 0.500025360000 0.892297820000 1.000000000000 C2 C 0.250074570000 0.187572220000 0.837823820000 1.000000000000 C3 C 0.249941490000 0.315363630000 0.746347940000 1.000000000000 C4 C 0.249992880000 0.229324130000 0.668682670000 1.000000000000 C5 C 0.249879640000 0.372877640000 0.582464420000 1.000000000000 C6 C 0.249915200000 0.302159350000 0.500024330000 1.000000000000 C7 C 0.249940550000 0.455252880000 0.417575760000 1.000000000000 C8 C 0.249874960000 0.398081570000 0.331361310000 1.000000000000 C9 C 0.250022810000 0.561607360000 0.253694400000 1.000000000000 C10 C 0.249953020000 0.525514900000 0.162199610000 1.000000000000 C11 C 0.250480630000 0.891508470000 0.107731740000 1.000000000000 C12 C 0.250336790000 0.785956060000 0.263744520000 1.000000000000 C13 C 0.250065470000 0.686453230000 0.420927130000 1.000000000000 C14 C 0.249805260000 0.607633370000 0.579103330000 1.000000000000 C15 C 0.249732410000 0.550316660000 0.736283500000 1.000000000000 N1 N 0.249969400000 0.273975080000 0.909600250000 1.000000000000 N2 N 0.250151070000 0.683411450000 0.090427800000 1.000000000000 N3 N 0.250618020000 0.949394340000 0.186176890000 1.000000000000 N4 N 0.250341090000 0.844089450000 0.343646580000 1.000000000000 N5 N 0.249948530000 0.754192240000 0.500014970000 1.000000000000 N6 N 0.249687610000 0.688404790000 0.656363320000 1.000000000000 N7 N 0.249572520000 0.636596950000 0.813845810000 1.000000000000 H1 H 0.249602590000 0.568425330000 0.953335820000 1.000000000000 H2 H 0.250315670000 0.010027740000 0.848618660000 1.000000000000 H3 H 0.250127130000 0.053966240000 0.673495550000 1.000000000000 H4 H 0.249928490000 0.129003980000 0.500027240000 1.000000000000 H5 H 0.249756770000 0.227774140000 0.326564340000 1.000000000000 H6 H 0.249713830000 0.359253910000 0.151412790000 1.000000000000 H7 H 0.250687470000 1.020680090000 0.046690060000 1.000000000000 #END data_7b_opt-QR-2-6772-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.1509 _cell_length_b 6.506 _cell_length_c 17.3691 _cell_angle_alpha 88.6662 _cell_angle_beta 135.1153 _cell_angle_gamma 132.1929 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 0.641646660000 0.039426580000 0.250274850000 1.000000000000 C2 C 0.898603240000 0.551211780000 0.561996560000 1.000000000000 C3 C 0.679508150000 0.112152730000 0.434333690000 1.000000000000 C4 C 0.687558790000 0.126769910000 0.520152400000 1.000000000000 C5 C 0.457980320000 -0.333196990000 0.376724220000 1.000000000000 C6 C 0.445969570000 -0.358694980000 0.447263740000 1.000000000000 C7 C 0.210497270000 -0.830485880000 0.294179490000 1.000000000000 C8 C 0.181265320000 -0.890362650000 0.351248670000 1.000000000000 C9 C -0.059936990000 -1.373632680000 0.187628330000 1.000000000000 C10 C -0.115479430000 -1.486128030000 0.223649860000 1.000000000000 C11 C -0.536009570000 -2.327535970000 -0.142654900000 1.000000000000 C12 C -0.274172930000 -1.801604110000 -0.036833860000 1.000000000000 C13 C -0.017083540000 -1.285070540000 0.063051140000 1.000000000000 C14 C 0.220314430000 -0.807827730000 0.142252110000 1.000000000000 C15 C 0.435092230000 -0.375982240000 0.199794040000 1.000000000000 N1 N 0.884334650000 0.524117190000 0.475831820000 1.000000000000 N2 N -0.345225910000 -1.946469080000 0.065599860000 1.000000000000 N3 N -0.515351100000 -2.284961630000 -0.200527740000 1.000000000000 N4 N -0.252180730000 -1.756259130000 -0.094838310000 1.000000000000 N5 N -0.005370450000 -1.260116830000 -0.004418920000 1.000000000000 N6 N 0.217200780000 -0.812532260000 0.061745960000 1.000000000000 N7 N 0.426810340000 -0.390968750000 0.113835250000 1.000000000000 H1 H 0.634569800000 0.026430840000 0.182086600000 1.000000000000 H2 H 1.086405070000 0.926245550000 0.739143010000 1.000000000000 H3 H 0.867314190000 0.485717390000 0.695246100000 1.000000000000 H4 H 0.618829900000 -0.013474090000 0.620258490000 1.000000000000 H5 H 0.346636480000 -0.560029080000 0.521557980000 1.000000000000 H6 H 0.039950560000 -1.175641230000 0.390006500000 1.000000000000 H7 H -0.726316180000 -2.708894910000 -0.271983560000 1.000000000000 #END data_7b_opt-QR-1-535-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.8353 _cell_length_b 17.4054 _cell_length_c 7.1153 _cell_angle_alpha 88.3708 _cell_angle_beta 50.1703 _cell_angle_gamma 61.8372 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 0.683122790000 0.256485350000 0.716972680000 1.000000000000 C2 C -0.131700150000 0.308165660000 1.145266390000 1.000000000000 C3 C -0.256826680000 0.400938830000 1.197688800000 1.000000000000 C4 C -0.733784780000 0.477906390000 1.441109000000 1.000000000000 C5 C -0.807678010000 0.565561890000 1.466825220000 1.000000000000 C6 C -1.274713310000 0.647455600000 1.704183590000 1.000000000000 C7 C -1.315166900000 0.731453700000 1.712418080000 1.000000000000 C8 C -1.771603050000 0.817242190000 1.943549000000 1.000000000000 C9 C -1.772873340000 0.896555120000 1.931394150000 1.000000000000 C10 C -2.210330700000 0.987805170000 2.151484680000 1.000000000000 C11 C -1.731965180000 1.045842890000 1.885094730000 1.000000000000 C12 C -1.304470140000 0.888615850000 1.681137100000 1.000000000000 C13 C -0.860882830000 0.730267840000 1.468835040000 1.000000000000 C14 C -0.373884750000 0.571129680000 1.233386730000 1.000000000000 C15 C 0.150248740000 0.413186800000 0.977628310000 1.000000000000 N1 N 0.322203880000 0.237085870000 0.913312860000 1.000000000000 N2 N -2.198526780000 1.061179870000 2.133217610000 1.000000000000 N3 N -1.305334690000 0.967843510000 1.668629400000 1.000000000000 N4 N -0.871653840000 0.809151350000 1.461707490000 1.000000000000 N5 N -0.413157260000 0.651708130000 1.241412830000 1.000000000000 N6 N 0.091473900000 0.494484420000 0.996187260000 1.000000000000 N7 N 0.627236650000 0.336305500000 0.734268720000 1.000000000000 H1 H 1.059413440000 0.196003170000 0.524893770000 1.000000000000 H2 H -0.426459270000 0.295728680000 1.305092410000 1.000000000000 H3 H -1.048588930000 0.471475460000 1.610841160000 1.000000000000 H4 H -1.604696700000 0.645839240000 1.881406830000 1.000000000000 H5 H -2.115643130000 0.820438810000 2.127685760000 1.000000000000 H6 H -2.570857820000 0.997023960000 2.343629000000 1.000000000000 H7 H -1.731555220000 1.108192460000 1.874684540000 1.000000000000 #END data_7b_opt-QR-2-7881-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.4726 _cell_length_b 17.4109 _cell_length_c 6.2792 _cell_angle_alpha 122.934 _cell_angle_beta 90.9144 _cell_angle_gamma 89.8479 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 0.750007780000 0.455504620000 0.123994700000 1.000000000000 C2 C 0.750269960000 0.400620200000 -0.297391010000 1.000000000000 C3 C 0.750270540000 0.309268720000 -0.352637950000 1.000000000000 C4 C 0.750476650000 0.231459180000 -0.594119640000 1.000000000000 C5 C 0.750387710000 0.145395280000 -0.623032640000 1.000000000000 C6 C 0.750612890000 0.062817140000 -0.858763530000 1.000000000000 C7 C 0.750383010000 -0.019467300000 -0.870454210000 1.000000000000 C8 C 0.750646670000 -0.105792560000 -1.100256720000 1.000000000000 C9 C 0.750283190000 -0.183270920000 -1.091832160000 1.000000000000 C10 C 0.750538170000 -0.274845960000 -1.311058410000 1.000000000000 C11 C 0.749333490000 -0.328885760000 -1.053151050000 1.000000000000 C12 C 0.749519130000 -0.172935680000 -0.846785950000 1.000000000000 C13 C 0.749795100000 -0.015809950000 -0.632154770000 1.000000000000 C14 C 0.750020180000 0.142309870000 -0.394839410000 1.000000000000 C15 C 0.750023110000 0.299500000000 -0.137781750000 1.000000000000 N1 N 0.750122550000 0.472540710000 -0.067377050000 1.000000000000 N2 N 0.750113650000 -0.346454430000 -1.296430260000 1.000000000000 N3 N 0.749012360000 -0.250328330000 -0.838104200000 1.000000000000 N4 N 0.749293870000 -0.092927670000 -0.628701910000 1.000000000000 N5 N 0.749686830000 0.063374500000 -0.406229900000 1.000000000000 N6 N 0.749898080000 0.219717900000 -0.159468810000 1.000000000000 N7 N 0.749916780000 0.377188980000 0.103647750000 1.000000000000 H1 H 0.749860570000 0.516642300000 0.314535860000 1.000000000000 H2 H 0.750356400000 0.411179630000 -0.453307770000 1.000000000000 H3 H 0.750680210000 0.236041390000 -0.759904520000 1.000000000000 H4 H 0.750936860000 0.062611630000 -1.032079400000 1.000000000000 H5 H 0.751130100000 -0.110800890000 -1.280461600000 1.000000000000 H6 H 0.751121400000 -0.285846680000 -1.499339620000 1.000000000000 H7 H 0.748949410000 -0.389773430000 -1.045739460000 1.000000000000 #END data_7b_opt-QR-2-6485-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.4149 _cell_length_b 14.959 _cell_length_c 9.0239 _cell_angle_alpha 98.5306 _cell_angle_beta 112.2409 _cell_angle_gamma 20.6283 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 0.419066790000 0.625072790000 0.750297570000 1.000000000000 C2 C 0.052078250000 1.046963750000 0.749790050000 1.000000000000 C3 C 0.088404460000 1.101979830000 0.749994740000 1.000000000000 C4 C -0.075368460000 1.343556260000 0.749909030000 1.000000000000 C5 C -0.018069240000 1.372301170000 0.750057240000 1.000000000000 C6 C -0.171266930000 1.608072490000 0.750026330000 1.000000000000 C7 C -0.100632980000 1.619708030000 0.750060070000 1.000000000000 C8 C -0.244095460000 1.849487190000 0.750094030000 1.000000000000 C9 C -0.158280280000 1.841139140000 0.750007440000 1.000000000000 C10 C -0.285869230000 2.060293460000 0.750086510000 1.000000000000 C11 C 0.025647460000 1.802774380000 0.749659430000 1.000000000000 C12 C 0.076196710000 1.596299900000 0.749763930000 1.000000000000 C13 C 0.133915120000 1.381482420000 0.749983460000 1.000000000000 C14 C 0.213355280000 1.143941760000 0.750216730000 1.000000000000 C15 C 0.313264020000 0.886866860000 0.750248860000 1.000000000000 N1 N 0.210311700000 0.816817450000 0.749924060000 1.000000000000 N2 N -0.199796340000 2.045801550000 0.749922760000 1.000000000000 N3 N 0.162021170000 1.587849030000 0.749529310000 1.000000000000 N4 N 0.214261900000 1.378234510000 0.749763150000 1.000000000000 N5 N 0.280774540000 1.155431220000 0.750118520000 1.000000000000 N6 N 0.371440970000 0.908444480000 0.750352930000 1.000000000000 N7 N 0.477177060000 0.645250360000 0.750424770000 1.000000000000 H1 H 0.548537200000 0.434454300000 0.750368970000 1.000000000000 H2 H -0.114663510000 1.203155790000 0.749504510000 1.000000000000 H3 H -0.245937070000 1.509551100000 0.749725240000 1.000000000000 H4 H -0.344432940000 1.781456800000 0.749966780000 1.000000000000 H5 H -0.419208040000 2.029624550000 0.750181030000 1.000000000000 H6 H -0.462906010000 2.248347010000 0.750298100000 1.000000000000 H7 H 0.093777520000 1.795518140000 0.749496360000 1.000000000000 #END data_7b_opt-QR-1-502-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2897 _cell_length_b 17.2241 _cell_length_c 3.7877 _cell_angle_alpha 78.6438 _cell_angle_beta 121.5843 _cell_angle_gamma 71.42790000000001 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 0.824895020000 0.005209300000 0.422823430000 1.000000000000 C2 C 0.389626280000 0.060721430000 0.265696750000 1.000000000000 C3 C 0.336879230000 0.152030740000 0.090278700000 1.000000000000 C4 C 0.089873620000 0.230126540000 -0.084865840000 1.000000000000 C5 C 0.064205050000 0.316110180000 -0.247169590000 1.000000000000 C6 C -0.176601270000 0.398949610000 -0.430308050000 1.000000000000 C7 C -0.184655110000 0.481144960000 -0.583675830000 1.000000000000 C8 C -0.419053140000 0.567715480000 -0.772769120000 1.000000000000 C9 C -0.406509850000 0.645081300000 -0.914877550000 1.000000000000 C10 C -0.629642580000 0.736872380000 -1.112206630000 1.000000000000 C11 C -0.359328850000 0.790423100000 -1.179301270000 1.000000000000 C12 C -0.152626330000 0.634362640000 -0.864387460000 1.000000000000 C13 C 0.062661330000 0.477101620000 -0.546038210000 1.000000000000 C14 C 0.301455140000 0.318814330000 -0.222866300000 1.000000000000 C15 C 0.560707700000 0.161437300000 0.100751830000 1.000000000000 N1 N 0.625052520000 -0.011469380000 0.428598480000 1.000000000000 N2 N -0.610976210000 0.808362400000 -1.242788220000 1.000000000000 N3 N -0.139902910000 0.711633280000 -1.006577380000 1.000000000000 N4 N 0.069930040000 0.554105540000 -0.688365150000 1.000000000000 N5 N 0.293471090000 0.397654600000 -0.370210650000 1.000000000000 N6 N 0.542166880000 0.241125690000 -0.049092260000 1.000000000000 N7 N 0.807739070000 0.083441080000 0.275915260000 1.000000000000 H1 H 1.019826000000 -0.056157200000 0.560620230000 1.000000000000 H2 H 0.227003700000 0.050431490000 0.264326990000 1.000000000000 H3 H -0.082685480000 0.225815910000 -0.098347710000 1.000000000000 H4 H -0.356654760000 0.399443600000 -0.453354840000 1.000000000000 H5 H -0.605932500000 0.573020900000 -0.805274840000 1.000000000000 H6 H -0.824555070000 0.748165260000 -1.156627670000 1.000000000000 H7 H -0.348721910000 0.851217590000 -1.291055180000 1.000000000000 #END data_7b_opt-QR-1-1472-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.0587 _cell_length_b 6.2903 _cell_length_c 3.8155 _cell_angle_alpha 60.1036 _cell_angle_beta 67.7266 _cell_angle_gamma 64.3096 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 0.436168980000 0.163847730000 0.035827820000 1.000000000000 C2 C 0.384611100000 -0.161010860000 0.180014330000 1.000000000000 C3 C 0.291807630000 -0.027946440000 0.345009740000 1.000000000000 C4 C 0.214885280000 -0.117424960000 0.508235830000 1.000000000000 C5 C 0.127199090000 0.032120610000 0.660862830000 1.000000000000 C6 C 0.045344120000 -0.041449580000 0.831719180000 1.000000000000 C7 C -0.038680890000 0.118237210000 0.975547800000 1.000000000000 C8 C -0.124433140000 0.058682970000 1.152330220000 1.000000000000 C9 C -0.203772600000 0.229397770000 1.285244190000 1.000000000000 C10 C -0.295003500000 0.191808910000 1.469886080000 1.000000000000 C11 C -0.353132730000 0.574144670000 1.531921340000 1.000000000000 C12 C -0.195908410000 0.463710580000 1.237716860000 1.000000000000 C13 C -0.037568160000 0.359387760000 0.940733220000 1.000000000000 C14 C 0.121566710000 0.276623720000 0.639290630000 1.000000000000 C15 C 0.279491520000 0.216553830000 0.336841730000 1.000000000000 N1 N 0.455645590000 -0.071244080000 0.028440520000 1.000000000000 N2 N -0.368408440000 0.356758870000 1.591769570000 1.000000000000 N3 N -0.275170270000 0.634584810000 1.370186240000 1.000000000000 N4 N -0.116481550000 0.524202850000 1.073355140000 1.000000000000 N5 N 0.040960870000 0.429667730000 0.777075550000 1.000000000000 N6 N 0.198164480000 0.360500940000 0.477605020000 1.000000000000 N7 N 0.356323280000 0.306133180000 0.173950790000 1.000000000000 H1 H 0.496616870000 0.234958110000 -0.092528650000 1.000000000000 H2 H 0.397100980000 -0.345654830000 0.179751200000 1.000000000000 H3 H 0.221378530000 -0.299951490000 0.519669270000 1.000000000000 H4 H 0.047025560000 -0.221867620000 0.852581980000 1.000000000000 H5 H -0.127574230000 -0.119003250000 1.182593320000 1.000000000000 H6 H -0.304167710000 0.018147910000 1.511694970000 1.000000000000 H7 H -0.415507370000 0.709179880000 1.636088720000 1.000000000000 #END data_7b_opt-QR-9-1928-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.8641 _cell_length_b 29.2229 _cell_length_c 6.2893 _cell_angle_alpha 90.0 _cell_angle_beta 110.19 _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 0.181131350000 0.446111530000 0.880553070000 1.000000000000 C2 C 0.202514570000 0.418859230000 0.550893670000 1.000000000000 C3 C 0.197458040000 0.373138780000 0.630582950000 1.000000000000 C4 C 0.205447610000 0.334294860000 0.509398410000 1.000000000000 C5 C 0.199164070000 0.291199710000 0.606971490000 1.000000000000 C6 C 0.206370090000 0.249969290000 0.498338330000 1.000000000000 C7 C 0.199201490000 0.208756140000 0.607083650000 1.000000000000 C8 C 0.205736590000 0.165663420000 0.509713280000 1.000000000000 C9 C 0.197627760000 0.126844700000 0.630958770000 1.000000000000 C10 C 0.203018430000 0.081096330000 0.551544450000 1.000000000000 C11 C 0.180705470000 0.053896090000 0.880874410000 1.000000000000 C12 C 0.182562170000 0.131888790000 0.853919320000 1.000000000000 C13 C 0.184107740000 0.210471720000 0.833314710000 1.000000000000 C14 C 0.184277640000 0.289533240000 0.833312330000 1.000000000000 C15 C 0.182918950000 0.368115900000 0.853794320000 1.000000000000 N1 N 0.194743520000 0.454761080000 0.669539970000 1.000000000000 N2 N 0.194991540000 0.045216070000 0.670203230000 1.000000000000 N3 N 0.174304380000 0.093122970000 0.975204370000 1.000000000000 N4 N 0.176217000000 0.171831510000 0.949130420000 1.000000000000 N5 N 0.177311290000 0.249999230000 0.937400860000 1.000000000000 N6 N 0.176699810000 0.328175220000 0.949158610000 1.000000000000 N7 N 0.175003620000 0.406899250000 0.975134070000 1.000000000000 H1 H 0.174792160000 0.476647200000 0.976531780000 1.000000000000 H2 H 0.213314000000 0.424241950000 0.383800000000 1.000000000000 H3 H 0.216408580000 0.336693460000 0.341473900000 1.000000000000 H4 H 0.217468600000 0.249967480000 0.330164750000 1.000000000000 H5 H 0.216959110000 0.163248900000 0.341924180000 1.000000000000 H6 H 0.214307510000 0.075690300000 0.384702030000 1.000000000000 H7 H 0.174195050000 0.023381500000 0.976881500000 1.000000000000 #END data_7b_opt-QR-4-6968-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2772 _cell_length_b 6.5123 _cell_length_c 17.3849 _cell_angle_alpha 90.0 _cell_angle_beta 57.2074 _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 0.533610910000 0.453643080000 0.607850010000 1.000000000000 C2 C 0.112804370000 0.454059840000 0.662303330000 1.000000000000 C3 C 0.057500460000 0.453828580000 0.753754620000 1.000000000000 C4 C -0.183712770000 0.453835950000 0.831392180000 1.000000000000 C5 C -0.212692610000 0.453651450000 0.917580350000 1.000000000000 C6 C -0.448214190000 0.453612960000 1.000001470000 1.000000000000 C7 C -0.460002770000 0.453560330000 1.082426180000 1.000000000000 C8 C -0.689573790000 0.453457330000 1.168614220000 1.000000000000 C9 C -0.681245630000 0.453519380000 1.246252330000 1.000000000000 C10 C -0.900310410000 0.453372430000 1.337705180000 1.000000000000 C11 C -0.642830110000 0.453835540000 1.392157020000 1.000000000000 C12 C -0.436569180000 0.453812180000 1.236193290000 1.000000000000 C13 C -0.222032420000 0.453679760000 1.079058750000 1.000000000000 C14 C 0.015136180000 0.453547050000 0.920951740000 1.000000000000 C15 C 0.272026310000 0.453596830000 0.763812840000 1.000000000000 N1 N 0.342581370000 0.453995760000 0.590555100000 1.000000000000 N2 N -0.885784590000 0.453510230000 1.409462020000 1.000000000000 N3 N -0.427993110000 0.454015240000 1.313730740000 1.000000000000 N4 N -0.218714630000 0.453865090000 1.156316510000 1.000000000000 N5 N 0.003642220000 0.453604400000 1.000005950000 1.000000000000 N6 N 0.250240390000 0.453472310000 0.843700780000 1.000000000000 N7 N 0.513188680000 0.453489460000 0.686271020000 1.000000000000 H1 H 0.723952730000 0.453634700000 0.546832140000 1.000000000000 H2 H -0.042857270000 0.454317390000 0.651524930000 1.000000000000 H3 H -0.349245780000 0.453996080000 0.826587540000 1.000000000000 H4 H -0.621258200000 0.453643170000 0.999995300000 1.000000000000 H5 H -0.869515210000 0.453329410000 1.173409420000 1.000000000000 H6 H -1.088302010000 0.453139090000 1.348494090000 1.000000000000 H7 H -0.635526000000 0.453978570000 1.453166330000 1.000000000000 #END data_7b_opt-QR-15-8440-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2868 _cell_length_b 29.2267 _cell_length_c 13.0118 _cell_angle_alpha 90.0 _cell_angle_beta 87.2156 _cell_angle_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 0.440275640000 0.723382720000 0.377274740000 1.000000000000 C2 C 0.101749280000 0.696157590000 0.376605010000 1.000000000000 C3 C 0.183510120000 0.650434300000 0.376249160000 1.000000000000 C4 C 0.058984060000 0.611615290000 0.375684130000 1.000000000000 C5 C 0.159135110000 0.568517990000 0.375410190000 1.000000000000 C6 C 0.047483440000 0.527306250000 0.374816080000 1.000000000000 C7 C 0.159159740000 0.486088440000 0.374639530000 1.000000000000 C8 C 0.059081270000 0.442987040000 0.374019750000 1.000000000000 C9 C 0.183634770000 0.404164670000 0.373946750000 1.000000000000 C10 C 0.101947890000 0.358442600000 0.373330540000 1.000000000000 C11 C 0.440481240000 0.331213210000 0.373959680000 1.000000000000 C12 C 0.412836940000 0.409189150000 0.374573360000 1.000000000000 C13 C 0.391643500000 0.487766980000 0.375150280000 1.000000000000 C14 C 0.391633160000 0.566824600000 0.375762530000 1.000000000000 C15 C 0.412736140000 0.645403880000 0.376508480000 1.000000000000 N1 N 0.223650480000 0.732039990000 0.377120450000 1.000000000000 N2 N 0.223888630000 0.322561970000 0.373311720000 1.000000000000 N3 N 0.537499250000 0.370418170000 0.374559510000 1.000000000000 N4 N 0.510688420000 0.449131750000 0.375122340000 1.000000000000 N5 N 0.498562000000 0.527295240000 0.375645840000 1.000000000000 N6 N 0.510643970000 0.605453870000 0.376291010000 1.000000000000 N7 N 0.537360590000 0.684172480000 0.377034100000 1.000000000000 H1 H 0.538911000000 0.753885060000 0.377706950000 1.000000000000 H2 H -0.069796990000 0.701549480000 0.376474840000 1.000000000000 H3 H -0.113480950000 0.614017760000 0.375466530000 1.000000000000 H4 H -0.125264120000 0.527303110000 0.374517140000 1.000000000000 H5 H -0.113374920000 0.440591270000 0.373620640000 1.000000000000 H6 H -0.069551860000 0.353046150000 0.372836000000 1.000000000000 H7 H 0.539143260000 0.300700660000 0.373938590000 1.000000000000 #END data_7b_opt-QR-9-402-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2908 _cell_length_b 29.2235 _cell_length_c 7.4549 _cell_angle_alpha 90.0 _cell_angle_beta 59.63740000000001 _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 0.254542250000 0.714601040000 0.585893290000 1.000000000000 C2 C 0.607385840000 0.687619820000 0.560960700000 1.000000000000 C3 C 0.522876700000 0.641826710000 0.567316530000 1.000000000000 C4 C 0.653051740000 0.603096470000 0.558397300000 1.000000000000 C5 C 0.549433750000 0.559917780000 0.566035980000 1.000000000000 C6 C 0.666185830000 0.518794040000 0.558103070000 1.000000000000 C7 C 0.550626920000 0.477476600000 0.566440690000 1.000000000000 C8 C 0.655391600000 0.434457780000 0.559444360000 1.000000000000 C9 C 0.526402960000 0.395544230000 0.568587490000 1.000000000000 C10 C 0.612042320000 0.349862890000 0.562969080000 1.000000000000 C11 C 0.260464740000 0.322370570000 0.587225380000 1.000000000000 C12 C 0.288034410000 0.400389820000 0.584940230000 1.000000000000 C13 C 0.308805690000 0.478978060000 0.583231700000 1.000000000000 C14 C 0.307530470000 0.558061030000 0.583061730000 1.000000000000 C15 C 0.284384180000 0.636618100000 0.584239280000 1.000000000000 N1 N 0.479966600000 0.723407320000 0.569748830000 1.000000000000 N2 N 0.485771300000 0.313896060000 0.571847040000 1.000000000000 N3 N 0.159008740000 0.361517320000 0.593955730000 1.000000000000 N4 N 0.185639280000 0.440251970000 0.591837660000 1.000000000000 N5 N 0.196917590000 0.518432410000 0.590928240000 1.000000000000 N6 N 0.183094280000 0.596590710000 0.591641100000 1.000000000000 N7 N 0.154074340000 0.675297330000 0.593262890000 1.000000000000 H1 H 0.151461280000 0.745022660000 0.592952790000 1.000000000000 H2 H 0.785881660000 0.693142040000 0.548204190000 1.000000000000 H3 H 0.832498010000 0.605626900000 0.545690240000 1.000000000000 H4 H 0.845946160000 0.518925330000 0.545518990000 1.000000000000 H5 H 0.834754240000 0.432190760000 0.547041370000 1.000000000000 H6 H 0.790431650000 0.344606260000 0.550751610000 1.000000000000 H7 H 0.158363820000 0.291785680000 0.594374810000 1.000000000000 #END data_7b_opt-QR-2-12272-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.278 _cell_length_b 6.8674 _cell_length_c 17.4083 _cell_angle_alpha 74.4263 _cell_angle_beta 122.8885 _cell_angle_gamma 89.5303 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 0.671800810000 0.258166360000 -0.012126350000 1.000000000000 C2 C 0.251257810000 0.255680180000 -0.066326410000 1.000000000000 C3 C 0.195959120000 0.254671870000 -0.157558220000 1.000000000000 C4 C -0.045141100000 0.252942820000 -0.234966090000 1.000000000000 C5 C -0.074121230000 0.252032750000 -0.320941030000 1.000000000000 C6 C -0.309513940000 0.250311520000 -0.403126670000 1.000000000000 C7 C -0.321268470000 0.249390520000 -0.485338480000 1.000000000000 C8 C -0.550769640000 0.247727880000 -0.571287230000 1.000000000000 C9 C -0.542396690000 0.246812640000 -0.648713030000 1.000000000000 C10 C -0.761351210000 0.245153530000 -0.739917930000 1.000000000000 C11 C -0.503853700000 0.244957540000 -0.794188910000 1.000000000000 C12 C -0.297725550000 0.247467420000 -0.638665240000 1.000000000000 C13 C -0.083379510000 0.250139220000 -0.481988060000 1.000000000000 C14 C 0.153626600000 0.252902050000 -0.324346830000 1.000000000000 C15 C 0.410357830000 0.255530780000 -0.167649360000 1.000000000000 N1 N 0.480884200000 0.257357790000 0.005197500000 1.000000000000 N2 N -0.746780050000 0.244252340000 -0.811462970000 1.000000000000 N3 N -0.289075600000 0.246421760000 -0.715973560000 1.000000000000 N4 N -0.079957120000 0.249074540000 -0.559016690000 1.000000000000 N5 N 0.142185830000 0.251902040000 -0.403188420000 1.000000000000 N6 N 0.388592450000 0.254665270000 -0.247343530000 1.000000000000 N7 N 0.651393460000 0.257349150000 -0.090359030000 1.000000000000 H1 H 0.862030000000 0.259538910000 0.048701710000 1.000000000000 H2 H 0.095711000000 0.254998570000 -0.055512920000 1.000000000000 H3 H -0.210579310000 0.252269050000 -0.230123680000 1.000000000000 H4 H -0.482498580000 0.249694210000 -0.403094960000 1.000000000000 H5 H -0.730682220000 0.247164110000 -0.576071680000 1.000000000000 H6 H -0.949363050000 0.244609470000 -0.750698170000 1.000000000000 H7 H -0.496490680000 0.244138680000 -0.855017270000 1.000000000000 #END data_7b_opt-QR-2-12598-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.5251 _cell_length_b 6.2759 _cell_length_c 14.9516 _cell_angle_alpha 77.88000000000001 _cell_angle_beta 60.7477 _cell_angle_gamma 89.8217 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 0.751074210000 0.278500270000 0.825173670000 1.000000000000 C2 C 0.752450010000 -0.032947560000 0.770114510000 1.000000000000 C3 C 0.751472540000 0.094912910000 0.678999490000 1.000000000000 C4 C 0.751550270000 0.009320540000 0.601270290000 1.000000000000 C5 C 0.750582170000 0.152921490000 0.515437770000 1.000000000000 C6 C 0.750557320000 0.082618400000 0.432954870000 1.000000000000 C7 C 0.749687220000 0.235890640000 0.350865480000 1.000000000000 C8 C 0.749519480000 0.179038850000 0.264658660000 1.000000000000 C9 C 0.748746260000 0.342831700000 0.187337310000 1.000000000000 C10 C 0.748456280000 0.307038470000 0.095920630000 1.000000000000 C11 C 0.747416550000 0.673433900000 0.042011170000 1.000000000000 C12 C 0.748253240000 0.567256310000 0.197691540000 1.000000000000 C13 C 0.748980800000 0.466955320000 0.354584760000 1.000000000000 C14 C 0.749612300000 0.387350500000 0.512493850000 1.000000000000 C15 C 0.750351750000 0.329393430000 0.669411720000 1.000000000000 N1 N 0.752300150000 0.052992090000 0.841977690000 1.000000000000 N2 N 0.747788650000 0.465252750000 0.024452630000 1.000000000000 N3 N 0.747617270000 0.731131000000 0.120441200000 1.000000000000 N4 N 0.748361780000 0.625035400000 0.277600700000 1.000000000000 N5 N 0.748895060000 0.534184800000 0.433722230000 1.000000000000 N6 N 0.749480080000 0.467587890000 0.589844540000 1.000000000000 N7 N 0.750182310000 0.415116300000 0.747068780000 1.000000000000 H1 H 0.750997400000 0.346515500000 0.886266240000 1.000000000000 H2 H 0.753393230000 -0.210051990000 0.780524120000 1.000000000000 H3 H 0.752377630000 -0.165723350000 0.605732700000 1.000000000000 H4 H 0.751215880000 -0.090334880000 0.432666310000 1.000000000000 H5 H 0.750018320000 0.008791170000 0.259609850000 1.000000000000 H6 H 0.748790910000 0.140730500000 0.084921790000 1.000000000000 H7 H 0.746906630000 0.802954960000 -0.018779730000 1.000000000000 #END data_7b_opt-QR-14-3744-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.268 _cell_length_b 13.0354 _cell_length_c 14.9294 _cell_angle_alpha 90.0 _cell_angle_beta 77.985 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.212949420000 0.383769270000 0.450009470000 1.000000000000 C2 C -0.098826720000 0.382264890000 0.394926580000 1.000000000000 C3 C 0.029368280000 0.380672820000 0.303556560000 1.000000000000 C4 C -0.056189790000 0.379084170000 0.225633410000 1.000000000000 C5 C 0.087755260000 0.377589050000 0.139570690000 1.000000000000 C6 C 0.017521900000 0.375930490000 0.056902300000 1.000000000000 C7 C 0.171118700000 0.374453480000 -0.025371970000 1.000000000000 C8 C 0.114365480000 0.372778710000 -0.111807450000 1.000000000000 C9 C 0.278487470000 0.371345230000 -0.189273590000 1.000000000000 C10 C 0.242853720000 0.369606310000 -0.280934060000 1.000000000000 C11 C 0.609723020000 0.368567170000 -0.334806470000 1.000000000000 C12 C 0.503146460000 0.371561640000 -0.178793790000 1.000000000000 C13 C 0.402460950000 0.374640790000 -0.021600480000 1.000000000000 C14 C 0.322478090000 0.377757430000 0.136618130000 1.000000000000 C15 C 0.264179000000 0.380771040000 0.293896860000 1.000000000000 N1 N -0.012916860000 0.383763320000 0.466944690000 1.000000000000 N2 N 0.401359910000 0.368243630000 -0.352516610000 1.000000000000 N3 N 0.667311340000 0.370058450000 -0.256172860000 1.000000000000 N4 N 0.560835540000 0.373143610000 -0.098699320000 1.000000000000 N5 N 0.469640720000 0.376272570000 0.057698940000 1.000000000000 N6 N 0.402720730000 0.379369970000 0.214133590000 1.000000000000 N7 N 0.349902540000 0.382399870000 0.371705260000 1.000000000000 H1 H 0.280956500000 0.385012770000 0.511244140000 1.000000000000 H2 H -0.276186070000 0.382204090000 0.405397560000 1.000000000000 H3 H -0.231480860000 0.378968460000 0.230144870000 1.000000000000 H4 H -0.155648230000 0.375796040000 0.056605660000 1.000000000000 H5 H -0.056043520000 0.372622410000 -0.116917410000 1.000000000000 H6 H 0.076376590000 0.369384100000 -0.292039920000 1.000000000000 H7 H 0.739464070000 0.367391810000 -0.395693910000 1.000000000000 #END data_7b_opt-QR-9-2708-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1867 _cell_length_b 58.4001 _cell_length_c 6.2935 _cell_angle_alpha 90.0 _cell_angle_beta 163.2371 _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 0.370598440000 0.973079940000 0.768721610000 1.000000000000 C2 C 0.319421250000 0.959327560000 1.018385690000 1.000000000000 C3 C 0.320682610000 0.936481060000 0.937993180000 1.000000000000 C4 C 0.295556440000 0.917010970000 1.018447780000 1.000000000000 C5 C 0.299996910000 0.895488400000 0.925199950000 1.000000000000 C6 C 0.276150550000 0.874825640000 0.994925680000 1.000000000000 C7 C 0.282832370000 0.854247360000 0.894063380000 1.000000000000 C8 C 0.259997970000 0.832647050000 0.953943280000 1.000000000000 C9 C 0.269200630000 0.813271020000 0.844560320000 1.000000000000 C10 C 0.248238780000 0.790360590000 0.889256800000 1.000000000000 C11 C 0.289973770000 0.776864080000 0.622280710000 1.000000000000 C12 C 0.302233070000 0.815873320000 0.672485420000 1.000000000000 C13 C 0.315313740000 0.855176120000 0.717667160000 1.000000000000 C14 C 0.331370770000 0.894731810000 0.746824950000 1.000000000000 C15 C 0.350567110000 0.934052830000 0.760293260000 1.000000000000 N1 N 0.343332530000 0.977325180000 0.938443980000 1.000000000000 N2 N 0.257811530000 0.772455820000 0.783172800000 1.000000000000 N3 N 0.311770000000 0.796519770000 0.563569350000 1.000000000000 N4 N 0.324092690000 0.835891310000 0.613072970000 1.000000000000 N5 N 0.338028920000 0.874991850000 0.650689710000 1.000000000000 N6 N 0.355535470000 0.914103830000 0.670225240000 1.000000000000 N7 N 0.375539740000 0.953496840000 0.679455730000 1.000000000000 H1 H 0.390446060000 0.988381450000 0.704885760000 1.000000000000 H2 H 0.297468590000 0.961962180000 1.152137970000 1.000000000000 H3 H 0.272755770000 0.918147390000 1.151571770000 1.000000000000 H4 H 0.252451750000 0.874763800000 1.126798000000 1.000000000000 H5 H 0.235592550000 0.831383250000 1.084218010000 1.000000000000 H6 H 0.223087370000 0.787597910000 1.017248050000 1.000000000000 H7 H 0.297494170000 0.761636830000 0.536043390000 1.000000000000 #END data_7b_opt-QR-2-17135-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.0516 _cell_length_b 12.2221 _cell_length_c 6.2747 _cell_angle_alpha 75.8198 _cell_angle_beta 90.955 _cell_angle_gamma 92.6068 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 0.705537770000 0.031973190000 0.182189300000 1.000000000000 C2 C 0.761727250000 -0.020976570000 -0.131010560000 1.000000000000 C3 C 0.854559350000 -0.111988130000 -0.004387030000 1.000000000000 C4 C 0.933880560000 -0.188616670000 -0.091532710000 1.000000000000 C5 C 1.021246170000 -0.274500020000 0.050984040000 1.000000000000 C6 C 1.105415320000 -0.355904430000 -0.020922270000 1.000000000000 C7 C 1.188847770000 -0.438136920000 0.131358430000 1.000000000000 C8 C 1.276840980000 -0.523304110000 0.072877470000 1.000000000000 C9 C 1.355283880000 -0.600870180000 0.235777160000 1.000000000000 C10 C 1.448598590000 -0.691315640000 0.198342710000 1.000000000000 C11 C 1.502495800000 -0.746792240000 0.564788530000 1.000000000000 C12 C 1.344114250000 -0.591840460000 0.460996210000 1.000000000000 C13 C 1.184569800000 -0.435701470000 0.363104390000 1.000000000000 C14 C 1.023974110000 -0.278679480000 0.285984750000 1.000000000000 C15 C 0.864171280000 -0.122758800000 0.230562640000 1.000000000000 N1 N 0.688447400000 0.049845770000 -0.043623730000 1.000000000000 N2 N 1.521025100000 -0.763061720000 0.355745950000 1.000000000000 N3 N 1.422359450000 -0.669355430000 0.623982330000 1.000000000000 N4 N 1.262551880000 -0.512916790000 0.520281270000 1.000000000000 N5 N 1.103931040000 -0.357586440000 0.431872380000 1.000000000000 N6 N 0.945117980000 -0.202400900000 0.367770050000 1.000000000000 N7 N 0.785017780000 -0.046205900000 0.317855720000 1.000000000000 H1 H 0.643211480000 0.092182540000 0.251462490000 1.000000000000 H2 H 0.751170170000 -0.009702810000 -0.308411510000 1.000000000000 H3 H 0.929466570000 -0.183248250000 -0.266954600000 1.000000000000 H4 H 1.105961000000 -0.355265980000 -0.194346270000 1.000000000000 H5 H 1.282372340000 -0.527379990000 -0.097908670000 1.000000000000 H6 H 1.460303570000 -0.701307660000 0.031392580000 1.000000000000 H7 H 1.564082610000 -0.807792750000 0.693611380000 1.000000000000 #END data_7b_opt-QR-9-1924-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.994 _cell_length_b 6.273 _cell_length_c 9.6026 _cell_angle_alpha 90.0 _cell_angle_beta 83.5307 _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 0.188933370000 1.062321060000 0.856004090000 1.000000000000 C2 C 0.216248200000 1.401660030000 0.910238970000 1.000000000000 C3 C 0.261879820000 1.319716180000 1.001772950000 1.000000000000 C4 C 0.300680230000 1.444571350000 1.079426690000 1.000000000000 C5 C 0.343686750000 1.344209800000 1.165664020000 1.000000000000 C6 C 0.384860810000 1.456156660000 1.248089650000 1.000000000000 C7 C 0.426032670000 1.344228550000 1.330525240000 1.000000000000 C8 C 0.469064140000 1.444583000000 1.416742280000 1.000000000000 C9 C 0.507878000000 1.319743350000 1.494347800000 1.000000000000 C10 C 0.553522880000 1.401653390000 1.585843560000 1.000000000000 C11 C 0.580838600000 1.062296880000 1.640063360000 1.000000000000 C12 C 0.502907720000 1.089984900000 1.484145270000 1.000000000000 C13 C 0.424367610000 1.111180900000 1.327106990000 1.000000000000 C14 C 0.345339650000 1.111163630000 1.169101510000 1.000000000000 C15 C 0.266843680000 1.089969450000 1.011967000000 1.000000000000 N1 N 0.180376880000 1.279434680000 0.838518770000 1.000000000000 N2 N 0.589408370000 1.279426920000 1.657511870000 1.000000000000 N3 N 0.541696190000 0.965021960000 1.561560490000 1.000000000000 N4 N 0.463008960000 0.991864160000 1.404236000000 1.000000000000 N5 N 0.384848140000 1.003993960000 1.248108790000 1.000000000000 N6 N 0.306728500000 0.991849280000 1.091900270000 1.000000000000 N7 N 0.228081670000 0.965019460000 0.934490130000 1.000000000000 H1 H 0.158433020000 0.963430780000 0.795000350000 1.000000000000 H2 H 0.210917970000 1.573587780000 0.899295930000 1.000000000000 H3 H 0.298313990000 1.617435120000 1.074511810000 1.000000000000 H4 H 0.384867250000 1.629328730000 1.248068970000 1.000000000000 H5 H 0.471438620000 1.617464160000 1.421616220000 1.000000000000 H6 H 0.558854880000 1.573585690000 1.596743500000 1.000000000000 H7 H 0.611347070000 0.963400910000 1.700987740000 1.000000000000 #END data_7b_opt-QR-15-13576-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.2432 _cell_length_b 6.2662 _cell_length_c 13.5901 _cell_angle_alpha 90.0 _cell_angle_beta 106.6214 _cell_angle_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 0.040495960000 0.799283910000 0.619114660000 1.000000000000 C2 C 0.067515160000 1.138757400000 0.616642500000 1.000000000000 C3 C 0.113494720000 1.056417800000 0.619022210000 1.000000000000 C4 C 0.152347060000 1.181139620000 0.619119850000 1.000000000000 C5 C 0.195699550000 1.080365380000 0.621555510000 1.000000000000 C6 C 0.236963370000 1.192146470000 0.621873200000 1.000000000000 C7 C 0.278435430000 1.079831130000 0.624297560000 1.000000000000 C8 C 0.321609080000 1.180010000000 0.624816150000 1.000000000000 C9 C 0.360683640000 1.054770320000 0.627223210000 1.000000000000 C10 C 0.406514710000 1.136449200000 0.628019070000 1.000000000000 C11 C 0.434111290000 0.796592480000 0.631828310000 1.000000000000 C12 C 0.355807000000 0.824837970000 0.629031720000 1.000000000000 C13 C 0.276934360000 0.846608190000 0.626331800000 1.000000000000 C14 C 0.197595590000 0.847098900000 0.623830680000 1.000000000000 C15 C 0.118746450000 0.826456710000 0.621428860000 1.000000000000 N1 N 0.031604080000 1.016672940000 0.616637550000 1.000000000000 N2 N 0.442622190000 1.013863080000 0.630259630000 1.000000000000 N3 N 0.394812190000 0.699485280000 0.631363470000 1.000000000000 N4 N 0.315806950000 0.726887120000 0.628617410000 1.000000000000 N5 N 0.237362380000 0.739565220000 0.626080770000 1.000000000000 N6 N 0.158928130000 0.727946800000 0.623715940000 1.000000000000 N7 N 0.079948510000 0.701652810000 0.621371500000 1.000000000000 H1 H 0.009964180000 0.700510120000 0.619050790000 1.000000000000 H2 H 0.061928700000 1.310880630000 0.614740210000 1.000000000000 H3 H 0.149777680000 1.354171360000 0.617360810000 1.000000000000 H4 H 0.236818950000 1.365462880000 0.620266320000 1.000000000000 H5 H 0.323874990000 1.353012740000 0.623353830000 1.000000000000 H6 H 0.411797920000 1.308517280000 0.626713770000 1.000000000000 H7 H 0.464805850000 0.697399230000 0.633671650000 1.000000000000 #END data_7b_opt-QR-14-2359-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.0392 _cell_length_b 6.273 _cell_length_c 22.5744 _cell_angle_alpha 90.0 _cell_angle_beta 122.68560000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.053086350000 0.560662240000 0.695651860000 1.000000000000 C2 C 0.080122250000 0.900002540000 0.668375050000 1.000000000000 C3 C 0.126227660000 0.818083650000 0.622806230000 1.000000000000 C4 C 0.165199670000 0.942898350000 0.584077510000 1.000000000000 C5 C 0.208626940000 0.842545630000 0.541123310000 1.000000000000 C6 C 0.250028390000 0.954477710000 0.500013000000 1.000000000000 C7 C 0.291452620000 0.842552590000 0.458909810000 1.000000000000 C8 C 0.334817890000 0.942925040000 0.415938240000 1.000000000000 C9 C 0.373757300000 0.818082560000 0.377188730000 1.000000000000 C10 C 0.419800380000 0.899972370000 0.331604150000 1.000000000000 C11 C 0.446814150000 0.560626190000 0.304326710000 1.000000000000 C12 C 0.368515300000 0.588359660000 0.382131560000 1.000000000000 C13 C 0.289697060000 0.609530260000 0.460558590000 1.000000000000 C14 C 0.210404930000 0.609537140000 0.539467340000 1.000000000000 C15 C 0.131461920000 0.588318870000 0.617855730000 1.000000000000 N1 N 0.044139690000 0.777807360000 0.704182210000 1.000000000000 N2 N 0.455740800000 0.777750040000 0.295778650000 1.000000000000 N3 N 0.407308330000 0.463395950000 0.343397120000 1.000000000000 N4 N 0.328363630000 0.490202820000 0.421974380000 1.000000000000 N5 N 0.250055150000 0.502345050000 0.500019830000 1.000000000000 N6 N 0.171665540000 0.490218750000 0.578035230000 1.000000000000 N7 N 0.092599960000 0.463383190000 0.656566700000 1.000000000000 H1 H 0.022465330000 0.461803780000 0.726091220000 1.000000000000 H2 H 0.074498620000 1.071925110000 0.673682550000 1.000000000000 H3 H 0.162662570000 1.115741490000 0.586434510000 1.000000000000 H4 H 0.249982570000 1.127655010000 0.500011650000 1.000000000000 H5 H 0.337295460000 1.115761210000 0.413583620000 1.000000000000 H6 H 0.425376130000 1.071899590000 0.326283060000 1.000000000000 H7 H 0.477353570000 0.461767400000 0.273842440000 1.000000000000 #END data_7b_opt-QR-14-9637-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9461 _cell_length_b 13.0382 _cell_length_c 6.2648 _cell_angle_alpha 90.0 _cell_angle_beta 78.0127 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.829171680000 0.872582610000 0.381754890000 1.000000000000 C2 C 0.775139010000 0.875659210000 0.748600980000 1.000000000000 C3 C 0.683630460000 0.875489160000 0.712508510000 1.000000000000 C4 C 0.606165290000 0.876974580000 0.876378000000 1.000000000000 C5 C 0.519899160000 0.876597190000 0.819196820000 1.000000000000 C6 C 0.437646190000 0.878008740000 0.972525320000 1.000000000000 C7 C 0.355126190000 0.877441850000 0.901883310000 1.000000000000 C8 C 0.269097580000 0.878810150000 1.045536330000 1.000000000000 C9 C 0.191340930000 0.878048480000 0.959540190000 1.000000000000 C10 C 0.100017900000 0.879289260000 1.087411320000 1.000000000000 C11 C 0.045191100000 0.876309420000 0.775168750000 1.000000000000 C12 C 0.201115720000 0.875809350000 0.724638380000 1.000000000000 C13 C 0.358212050000 0.875297190000 0.667012460000 1.000000000000 C14 C 0.516252810000 0.874594300000 0.587675960000 1.000000000000 C15 C 0.673306970000 0.873613990000 0.487664900000 1.000000000000 N1 N 0.846713710000 0.874254000000 0.590333170000 1.000000000000 N2 N 0.028156200000 0.878490750000 1.001075120000 1.000000000000 N3 N 0.123464410000 0.874974500000 0.638505760000 1.000000000000 N4 N 0.280845820000 0.874513660000 0.586380790000 1.000000000000 N5 N 0.437103900000 0.873992040000 0.520144310000 1.000000000000 N6 N 0.593328870000 0.873193740000 0.429588430000 1.000000000000 N7 N 0.750662790000 0.872173930000 0.323734460000 1.000000000000 H1 H 0.890037680000 0.871411330000 0.252234880000 1.000000000000 H2 H 0.786116120000 0.877007820000 0.915248270000 1.000000000000 H3 H 0.611178600000 0.878414710000 1.046887910000 1.000000000000 H4 H 0.437856550000 0.879533790000 1.145799970000 1.000000000000 H5 H 0.264501050000 0.880432690000 1.220866460000 1.000000000000 H6 H 0.089432830000 0.880993800000 1.264835500000 1.000000000000 H7 H -0.015914040000 0.875655400000 0.706818040000 1.000000000000 #END data_7b_opt-QR-14-414-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.3693 _cell_length_b 13.0744 _cell_length_c 6.2636 _cell_angle_alpha 90.0 _cell_angle_beta 122.6795 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.110317240000 0.125768440000 0.870319190000 1.000000000000 C2 C 0.164945970000 0.123314480000 0.612458530000 1.000000000000 C3 C 0.256306280000 0.123919130000 0.831576280000 1.000000000000 C4 C 0.333992430000 0.123065810000 0.823095550000 1.000000000000 C5 C 0.420091720000 0.123765830000 1.052774970000 1.000000000000 C6 C 0.502545140000 0.123004600000 1.064370600000 1.000000000000 C7 C 0.584876930000 0.123733920000 1.299966480000 1.000000000000 C8 C 0.671087540000 0.123074150000 1.328812430000 1.000000000000 C9 C 0.748623680000 0.123827190000 1.570168650000 1.000000000000 C10 C 0.840090360000 0.123308650000 1.625356380000 1.000000000000 C11 C 0.894333720000 0.125274830000 2.046579450000 1.000000000000 C12 C 0.738440670000 0.125191100000 1.784963340000 1.000000000000 C13 C 0.581383020000 0.125199900000 1.528101500000 1.000000000000 C14 C 0.423325690000 0.125347170000 1.290992750000 1.000000000000 C15 C 0.266245140000 0.125532140000 1.076543560000 1.000000000000 N1 N 0.093143170000 0.124185070000 0.627135540000 1.000000000000 N2 N 0.911744700000 0.124014540000 1.855262420000 1.000000000000 N3 N 0.815878320000 0.125864810000 2.026299350000 1.000000000000 N4 N 0.658536200000 0.125846910000 1.763342360000 1.000000000000 N5 N 0.502299930000 0.125968250000 1.516796380000 1.000000000000 N6 N 0.346027990000 0.126196230000 1.294512780000 1.000000000000 N7 N 0.188658680000 0.126452340000 1.085270380000 1.000000000000 H1 H 0.049265430000 0.126452230000 0.877752350000 1.000000000000 H2 H 0.154262200000 0.122062870000 0.424240020000 1.000000000000 H3 H 0.329281790000 0.121858420000 0.642935800000 1.000000000000 H4 H 0.502631570000 0.121864230000 0.891088230000 1.000000000000 H5 H 0.675972240000 0.122002430000 1.163041500000 1.000000000000 H6 H 0.850969140000 0.122296740000 1.469502570000 1.000000000000 H7 H 0.955260260000 0.125824060000 2.237029820000 1.000000000000 #END data_7b_opt-QR-2-1082-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.1317 _cell_length_b 23.9975 _cell_length_c 6.2731 _cell_angle_alpha 89.9059 _cell_angle_beta 105.7334 _cell_angle_gamma 26.7473 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 0.281268330000 0.974299190000 0.948083800000 1.000000000000 C2 C 0.227332860000 1.029432210000 1.259917670000 1.000000000000 C3 C 0.132423440000 1.121972310000 1.129801790000 1.000000000000 C4 C 0.053271370000 1.200502680000 1.214400500000 1.000000000000 C5 C -0.036478390000 1.287771130000 1.068470430000 1.000000000000 C6 C -0.120627050000 1.371129790000 1.137625580000 1.000000000000 C7 C -0.206774340000 1.454673230000 0.981996810000 1.000000000000 C8 C -0.294810210000 1.541811730000 1.037597480000 1.000000000000 C9 C -0.376289870000 1.620567050000 0.871391300000 1.000000000000 C10 C -0.469907830000 1.713050900000 0.905726770000 1.000000000000 C11 C -0.529913020000 1.768698820000 0.536026890000 1.000000000000 C12 C -0.368398290000 1.610729150000 0.645754000000 1.000000000000 C13 C -0.205545450000 1.451501810000 0.749642730000 1.000000000000 C14 C -0.041847030000 1.291293640000 0.832790240000 1.000000000000 C15 C 0.120355880000 1.132194320000 0.893997100000 1.000000000000 N1 N 0.300539740000 0.956815800000 1.174918120000 1.000000000000 N2 N -0.545363350000 1.785877010000 0.745224250000 1.000000000000 N3 N -0.449984430000 1.689458860000 0.479400440000 1.000000000000 N4 N -0.286787330000 1.529938620000 0.589115640000 1.000000000000 N5 N -0.124647600000 1.371477190000 0.683572160000 1.000000000000 N6 N 0.037063240000 1.213107310000 0.753567440000 1.000000000000 N7 N 0.199550720000 1.053706420000 0.809293470000 1.000000000000 H1 H 0.343508190000 0.912566640000 0.880823370000 1.000000000000 H2 H 0.239608670000 1.018529660000 1.438064320000 1.000000000000 H3 H 0.059519150000 1.195605110000 1.390397610000 1.000000000000 H4 H -0.119118960000 1.371006290000 1.311512630000 1.000000000000 H5 H -0.298026910000 1.546466330000 1.208777520000 1.000000000000 H6 H -0.479138960000 1.723702420000 1.072899300000 1.000000000000 H7 H -0.594119300000 1.830659190000 0.404560620000 1.000000000000 #END data_7b_opt-QR-15-18210-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.2392 _cell_length_b 6.2642 _cell_length_c 13.0896 _cell_angle_alpha 90.0 _cell_angle_beta 93.1037 _cell_angle_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 0.448025080000 0.704762960000 0.877735110000 1.000000000000 C2 C 0.420843590000 0.364953700000 0.879381560000 1.000000000000 C3 C 0.375106400000 0.446958660000 0.878164410000 1.000000000000 C4 C 0.336304650000 0.321905820000 0.878370300000 1.000000000000 C5 C 0.293206650000 0.422364170000 0.877049830000 1.000000000000 C6 C 0.252009210000 0.310259580000 0.877145570000 1.000000000000 C7 C 0.210776740000 0.422279550000 0.875717450000 1.000000000000 C8 C 0.167704200000 0.321771880000 0.875741630000 1.000000000000 C9 C 0.128865180000 0.446736940000 0.874209290000 1.000000000000 C10 C 0.083152800000 0.364702250000 0.874078970000 1.000000000000 C11 C 0.055859720000 0.704461060000 0.871080500000 1.000000000000 C12 C 0.133852490000 0.676779430000 0.872589460000 1.000000000000 C13 C 0.212419890000 0.655629810000 0.874115510000 1.000000000000 C14 C 0.291478690000 0.655715230000 0.875499860000 1.000000000000 C15 C 0.370048990000 0.676992990000 0.876644900000 1.000000000000 N1 N 0.456703860000 0.487355070000 0.879174460000 1.000000000000 N2 N 0.047249450000 0.487041590000 0.872575220000 1.000000000000 N3 N 0.095051780000 0.801889840000 0.870989300000 1.000000000000 N4 N 0.173773460000 0.775075110000 0.872551640000 1.000000000000 N5 N 0.251925740000 0.762993580000 0.874079780000 1.000000000000 N6 N 0.330086310000 0.775223380000 0.875370430000 1.000000000000 N7 N 0.408791900000 0.802150490000 0.876488210000 1.000000000000 H1 H 0.478514850000 0.803809320000 0.877589490000 1.000000000000 H2 H 0.426272320000 0.192783950000 0.880506640000 1.000000000000 H3 H 0.338741130000 0.148822780000 0.879506900000 1.000000000000 H4 H 0.252041900000 0.136833480000 0.878302730000 1.000000000000 H5 H 0.165342830000 0.148661170000 0.876928950000 1.000000000000 H6 H 0.077787700000 0.192539040000 0.875266460000 1.000000000000 H7 H 0.025335360000 0.803458620000 0.869829570000 1.000000000000 #END data_7b_opt-QR-14-1508-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2694 _cell_length_b 13.0673 _cell_length_c 14.9373 _cell_angle_alpha 90.0 _cell_angle_beta 102.1326 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.338867120000 0.122546340000 0.548778310000 1.000000000000 C2 C 0.705826900000 0.123244820000 0.602889530000 1.000000000000 C3 C 0.670264710000 0.123467450000 0.694513410000 1.000000000000 C4 C 0.834496130000 0.123964440000 0.772066110000 1.000000000000 C5 C 0.777834250000 0.124101050000 0.858421810000 1.000000000000 C6 C 0.931595400000 0.124618540000 0.940778050000 1.000000000000 C7 C 0.861480230000 0.124659890000 1.023385750000 1.000000000000 C8 C 1.005555760000 0.125194270000 1.109530410000 1.000000000000 C9 C 0.920082400000 0.125138100000 1.187363460000 1.000000000000 C10 C 1.048390590000 0.125668420000 1.278790840000 1.000000000000 C11 C 0.736647780000 0.124876390000 1.333658960000 1.000000000000 C12 C 0.685233070000 0.124464530000 1.177546740000 1.000000000000 C13 C 0.626717890000 0.124093600000 1.020281330000 1.000000000000 C14 C 0.546518100000 0.123669520000 0.862050250000 1.000000000000 C15 C 0.445629860000 0.123122990000 0.704830000000 1.000000000000 N1 N 0.547221450000 0.122802510000 0.531237410000 1.000000000000 N2 N 0.962531520000 0.125548120000 1.350729610000 1.000000000000 N3 N 0.599589840000 0.124326530000 1.255285930000 1.000000000000 N4 N 0.546594840000 0.123968140000 1.097720100000 1.000000000000 N5 N 0.479452430000 0.123659350000 0.941295980000 1.000000000000 N6 N 0.388027300000 0.123213030000 0.784880220000 1.000000000000 N7 N 0.281343580000 0.122662820000 0.627368680000 1.000000000000 H1 H 0.209028870000 0.122156700000 0.487831350000 1.000000000000 H2 H 0.872292710000 0.123451530000 0.591916130000 1.000000000000 H3 H 1.004932810000 0.124263830000 0.767067300000 1.000000000000 H4 H 1.104759370000 0.124975640000 0.940581760000 1.000000000000 H5 H 1.180848590000 0.125647360000 1.114142920000 1.000000000000 H6 H 1.225790870000 0.126190030000 1.289388880000 1.000000000000 H7 H 0.668689350000 0.124776640000 1.394833920000 1.000000000000 #END data_7b_opt-QR-14-8816-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7607 _cell_length_b 57.9357 _cell_length_c 6.2896 _cell_angle_alpha 90.0 _cell_angle_beta 119.83860000000001 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.239917130000 0.472421970000 0.382597780000 1.000000000000 C2 C 0.254131930000 0.458808240000 0.725654300000 1.000000000000 C3 C 0.177229480000 0.436039040000 0.623752790000 1.000000000000 C4 C 0.141853040000 0.416682230000 0.739428110000 1.000000000000 C5 C 0.065984700000 0.395223000000 0.619390800000 1.000000000000 C6 C 0.025181950000 0.374680140000 0.720756120000 1.000000000000 C7 C -0.049513180000 0.354155260000 0.589456530000 1.000000000000 C8 C -0.094825220000 0.332674460000 0.678080890000 1.000000000000 C9 C -0.167984720000 0.313345840000 0.534236550000 1.000000000000 C10 C -0.219843520000 0.290555970000 0.602687910000 1.000000000000 C11 C -0.308466010000 0.277015700000 0.240323230000 1.000000000000 C12 C -0.195166630000 0.315866910000 0.297412990000 1.000000000000 C13 C -0.082300260000 0.355018530000 0.347881230000 1.000000000000 C14 C 0.028086840000 0.394408840000 0.376514020000 1.000000000000 C15 C 0.134949690000 0.433557240000 0.383045470000 1.000000000000 N1 N 0.285676150000 0.476699130000 0.611621390000 1.000000000000 N2 N -0.288259260000 0.272685700000 0.462731680000 1.000000000000 N3 N -0.267931380000 0.296556610000 0.153578110000 1.000000000000 N4 N -0.154023160000 0.335776800000 0.209985550000 1.000000000000 N5 N -0.043348980000 0.374722860000 0.250813500000 1.000000000000 N6 N 0.063916600000 0.413670300000 0.266494060000 1.000000000000 N7 N 0.170046750000 0.452893710000 0.267178580000 1.000000000000 H1 H 0.267615200000 0.487630980000 0.290889900000 1.000000000000 H2 H 0.288142040000 0.461479560000 0.906405530000 1.000000000000 H3 H 0.171742420000 0.417858370000 0.920065520000 1.000000000000 H4 H 0.051443510000 0.374667550000 0.900738920000 1.000000000000 H5 H -0.072295670000 0.331469680000 0.856765350000 1.000000000000 H6 H -0.201789280000 0.287852970000 0.779332910000 1.000000000000 H7 H -0.365874370000 0.261822480000 0.126541540000 1.000000000000 #END data_7b_opt-QR-2-8680-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.2598 _cell_length_b 21.4643 _cell_length_c 6.2767 _cell_angle_alpha 137.1076 _cell_angle_beta 72.9451 _cell_angle_gamma 130.7485 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 0.254665300000 0.725790650000 1.235659300000 1.000000000000 C2 C 0.252151500000 0.671057540000 1.439421090000 1.000000000000 C3 C 0.252200580000 0.579412690000 1.128992500000 1.000000000000 C4 C 0.250900350000 0.501499070000 1.060097580000 1.000000000000 C5 C 0.251184350000 0.415167330000 0.744437830000 1.000000000000 C6 C 0.249926430000 0.332460540000 0.650649000000 1.000000000000 C7 C 0.250432340000 0.249963800000 0.332885930000 1.000000000000 C8 C 0.249170610000 0.163461350000 0.218094540000 1.000000000000 C9 C 0.249918780000 0.085814540000 -0.100609270000 1.000000000000 C10 C 0.248754090000 -0.005958650000 -0.247038430000 1.000000000000 C11 C 0.251686890000 -0.060000180000 -0.722175450000 1.000000000000 C12 C 0.252073340000 0.096235460000 -0.305158930000 1.000000000000 C13 C 0.252404710000 0.253611760000 0.108250390000 1.000000000000 C14 C 0.252911070000 0.411979330000 0.502847380000 1.000000000000 C15 C 0.253762970000 0.569468430000 0.873938290000 1.000000000000 N1 N 0.253348890000 0.743051390000 1.496236730000 1.000000000000 N2 N 0.249570830000 -0.077680370000 -0.548339000000 1.000000000000 N3 N 0.252956440000 0.018745270000 -0.623613990000 1.000000000000 N4 N 0.253236840000 0.176397540000 -0.203840600000 1.000000000000 N5 N 0.253498200000 0.332888960000 0.198306230000 1.000000000000 N6 N 0.254099160000 0.489475290000 0.576310320000 1.000000000000 N7 N 0.254972080000 0.647254300000 0.942471840000 1.000000000000 H1 H 0.255675060000 0.787020280000 1.289030250000 1.000000000000 H2 H 0.251089010000 0.681806260000 1.638504540000 1.000000000000 H3 H 0.249713340000 0.506208460000 1.245116690000 1.000000000000 H4 H 0.248574520000 0.332306990000 0.823917940000 1.000000000000 H5 H 0.247653560000 0.158436340000 0.378959020000 1.000000000000 H6 H 0.247107420000 -0.017034110000 -0.102122170000 1.000000000000 H7 H 0.252367730000 -0.120987520000 -0.973342610000 1.000000000000 #END data_7b_opt-QR-14-5010-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 3.7536 _cell_length_b 58.6587 _cell_length_c 6.2939 _cell_angle_alpha 90.0 _cell_angle_beta 120.5914 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 1.038684310000 0.223228420000 0.467920290000 1.000000000000 C2 C 1.009758780000 0.209529920000 0.121693160000 1.000000000000 C3 C 1.053551620000 0.186859880000 0.216204180000 1.000000000000 C4 C 1.063244160000 0.167511610000 0.094836760000 1.000000000000 C5 C 1.107636270000 0.146156280000 0.207881180000 1.000000000000 C6 C 1.120850770000 0.125627030000 0.100393860000 1.000000000000 C7 C 1.165238040000 0.105208920000 0.224928180000 1.000000000000 C8 C 1.181594630000 0.083748370000 0.129917290000 1.000000000000 C9 C 1.225862980000 0.064526910000 0.267293360000 1.000000000000 C10 C 1.246612510000 0.041765850000 0.191921030000 1.000000000000 C11 C 1.311734990000 0.028401760000 0.548949380000 1.000000000000 C12 C 1.253656270000 0.067135830000 0.504183180000 1.000000000000 C13 C 1.196047150000 0.106150680000 0.465960630000 1.000000000000 C14 C 1.141218200000 0.145427090000 0.449699050000 1.000000000000 C15 C 1.089258730000 0.184469280000 0.455377110000 1.000000000000 N1 N 1.001852890000 0.227414700000 0.240957640000 1.000000000000 N2 N 1.288348530000 0.024004290000 0.325928050000 1.000000000000 N3 N 1.297522240000 0.047926860000 0.641555330000 1.000000000000 N4 N 1.239178580000 0.087019140000 0.597500640000 1.000000000000 N5 N 1.183592620000 0.125845480000 0.568932440000 1.000000000000 N6 N 1.131023100000 0.164679220000 0.565413470000 1.000000000000 N7 N 1.079841340000 0.203797180000 0.576943110000 1.000000000000 H1 H 1.031088580000 0.238428420000 0.564052750000 1.000000000000 H2 H 0.981706390000 0.212126560000 -0.057711640000 1.000000000000 H3 H 1.037353630000 0.168622410000 -0.084820240000 1.000000000000 H4 H 1.096835010000 0.125545750000 -0.079038690000 1.000000000000 H5 H 1.159540880000 0.082474870000 -0.048645320000 1.000000000000 H6 H 1.227024850000 0.039005140000 0.015006290000 1.000000000000 H7 H 1.346443020000 0.013293440000 0.657678260000 1.000000000000 #END data_7b_opt-QR-15-8098-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.2311 _cell_length_b 6.2628 _cell_length_c 13.9857 _cell_angle_alpha 90.0 _cell_angle_beta 69.4346 _cell_angle_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 0.072657380000 0.803505620000 0.376831330000 1.000000000000 C2 C 0.100083640000 1.143010420000 0.376986440000 1.000000000000 C3 C 0.145810170000 1.060291820000 0.376607080000 1.000000000000 C4 C 0.184725060000 1.184774970000 0.376519670000 1.000000000000 C5 C 0.227819950000 1.083657130000 0.376097830000 1.000000000000 C6 C 0.269111180000 1.195217000000 0.375983720000 1.000000000000 C7 C 0.310342500000 1.082513310000 0.375503660000 1.000000000000 C8 C 0.353497750000 1.182427250000 0.375397470000 1.000000000000 C9 C 0.392324440000 1.056829860000 0.374853900000 1.000000000000 C10 C 0.438123000000 1.138236190000 0.374703310000 1.000000000000 C11 C 0.465291090000 0.797897980000 0.373703450000 1.000000000000 C12 C 0.387240500000 0.826804510000 0.374345390000 1.000000000000 C13 C 0.308563920000 0.849112080000 0.375066550000 1.000000000000 C14 C 0.229398000000 0.850216760000 0.375744900000 1.000000000000 C15 C 0.150736440000 0.830090490000 0.376298320000 1.000000000000 N1 N 0.064097410000 1.021089670000 0.377094650000 1.000000000000 N2 N 0.474024370000 1.015338210000 0.374139780000 1.000000000000 N3 N 0.426026070000 0.701061070000 0.373745460000 1.000000000000 N4 N 0.347221200000 0.729069890000 0.374469920000 1.000000000000 N5 N 0.268950110000 0.742302890000 0.375233210000 1.000000000000 N6 N 0.190679340000 0.731249360000 0.375886420000 1.000000000000 N7 N 0.111865170000 0.705495930000 0.376435260000 1.000000000000 H1 H 0.042071850000 0.704865260000 0.376913270000 1.000000000000 H2 H 0.094772010000 1.315303120000 0.377187190000 1.000000000000 H3 H 0.182401470000 1.357964110000 0.376743740000 1.000000000000 H4 H 0.269180490000 1.368643300000 0.376272230000 1.000000000000 H5 H 0.355954570000 1.355535390000 0.375728800000 1.000000000000 H6 H 0.443586440000 1.310367640000 0.375068530000 1.000000000000 H7 H 0.495818410000 0.698419750000 0.373226020000 1.000000000000 #END data_7b_opt-QR-15-505-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.2463 _cell_length_b 6.2636 _cell_length_c 15.2427 _cell_angle_alpha 90.0 _cell_angle_beta 58.9744 _cell_angle_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 0.443173010000 1.190630470000 0.620579100000 1.000000000000 C2 C 0.415919920000 0.851193410000 0.619887420000 1.000000000000 C3 C 0.369938610000 0.933921570000 0.621185540000 1.000000000000 C4 C 0.330953230000 0.809449600000 0.621572210000 1.000000000000 C5 C 0.287609430000 0.910592120000 0.622845010000 1.000000000000 C6 C 0.246211960000 0.799080630000 0.623356330000 1.000000000000 C7 C 0.204787900000 0.911764260000 0.624563120000 1.000000000000 C8 C 0.161483620000 0.811880810000 0.625178370000 1.000000000000 C9 C 0.122473870000 0.937478980000 0.626313320000 1.000000000000 C10 C 0.076512770000 0.856112130000 0.627054460000 1.000000000000 C11 C 0.049186510000 1.196377070000 0.628406270000 1.000000000000 C12 C 0.127530660000 1.167506120000 0.626768850000 1.000000000000 C13 C 0.206458550000 1.145131000000 0.625176370000 1.000000000000 C14 C 0.285870910000 1.144001150000 0.623654540000 1.000000000000 C15 C 0.364821490000 1.164080520000 0.622094940000 1.000000000000 N1 N 0.451947720000 0.973079720000 0.619572690000 1.000000000000 N2 N 0.040462300000 0.979043910000 0.628086440000 1.000000000000 N3 N 0.088583840000 1.293216930000 0.627835120000 1.000000000000 N4 N 0.167654430000 1.265171790000 0.626223880000 1.000000000000 N5 N 0.246144480000 1.251905580000 0.624747110000 1.000000000000 N6 N 0.324662760000 1.262931050000 0.623259930000 1.000000000000 N7 N 0.403745260000 1.288640470000 0.621746360000 1.000000000000 H1 H 0.473813090000 1.289216100000 0.620274550000 1.000000000000 H2 H 0.421399520000 0.678937750000 0.619133140000 1.000000000000 H3 H 0.333409440000 0.636298130000 0.620923610000 1.000000000000 H4 H 0.246238170000 0.625640240000 0.622823220000 1.000000000000 H5 H 0.159082330000 0.638798340000 0.624755080000 1.000000000000 H6 H 0.071084530000 0.684011990000 0.626749330000 1.000000000000 H7 H 0.018528760000 1.295864420000 0.629259500000 1.000000000000 #END data_7b_opt-QR-15-18385-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.2371 _cell_length_b 6.2655 _cell_length_c 13.2304 _cell_angle_alpha 90.0 _cell_angle_beta 98.5997 _cell_angle_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 0.409555500000 0.688873560000 0.373091900000 1.000000000000 C2 C 0.382210760000 0.349491550000 0.374268750000 1.000000000000 C3 C 0.336572990000 0.432110490000 0.374716720000 1.000000000000 C4 C 0.297753850000 0.307610620000 0.375587610000 1.000000000000 C5 C 0.254756650000 0.408658820000 0.375922510000 1.000000000000 C6 C 0.213549860000 0.297119610000 0.376795530000 1.000000000000 C7 C 0.172431250000 0.409718180000 0.377011420000 1.000000000000 C8 C 0.129353280000 0.309803000000 0.377927120000 1.000000000000 C9 C 0.090626900000 0.435302360000 0.377995800000 1.000000000000 C10 C 0.044927770000 0.353882250000 0.378905300000 1.000000000000 C11 C 0.017851870000 0.693991360000 0.377998950000 1.000000000000 C12 C 0.095738310000 0.665250070000 0.377088460000 1.000000000000 C13 C 0.174200870000 0.643019080000 0.376225510000 1.000000000000 C14 C 0.253163360000 0.642008970000 0.375276700000 1.000000000000 C15 C 0.331649920000 0.662200200000 0.374203560000 1.000000000000 N1 N 0.418092170000 0.471370380000 0.373468310000 1.000000000000 N2 N 0.009137950000 0.476717160000 0.378915440000 1.000000000000 N3 N 0.057046390000 0.790862790000 0.377098630000 1.000000000000 N4 N 0.135666070000 0.762958660000 0.376258540000 1.000000000000 N5 N 0.213722800000 0.749818730000 0.375439090000 1.000000000000 N6 N 0.291796080000 0.760959950000 0.374460220000 1.000000000000 N7 N 0.370425730000 0.786798910000 0.373370460000 1.000000000000 H1 H 0.440061020000 0.787468840000 0.372409940000 1.000000000000 H2 H 0.387511430000 0.177268660000 0.374593680000 1.000000000000 H3 H 0.300084130000 0.134528040000 0.376011570000 1.000000000000 H4 H 0.213492910000 0.123729160000 0.377314120000 1.000000000000 H5 H 0.126891860000 0.136759640000 0.378535440000 1.000000000000 H6 H 0.039475150000 0.181824000000 0.379618230000 1.000000000000 H7 H -0.012588950000 0.793395010000 0.378006220000 1.000000000000 #END data_7b_opt-QR-15-10758-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2749 _cell_length_b 29.2128 _cell_length_c 14.8496 _cell_angle_alpha 90.0 _cell_angle_beta 117.9665 _cell_angle_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 0.074878120000 0.940202940000 0.372101150000 1.000000000000 C2 C -0.263003880000 0.967211380000 0.373664420000 1.000000000000 C3 C -0.181704560000 1.013015180000 0.373757230000 1.000000000000 C4 C -0.306168630000 1.051767720000 0.374628980000 1.000000000000 C5 C -0.206486260000 1.094952620000 0.374607360000 1.000000000000 C6 C -0.318087210000 1.136103740000 0.375445370000 1.000000000000 C7 C -0.206988350000 1.177418670000 0.375299540000 1.000000000000 C8 C -0.307004220000 1.220463910000 0.376153800000 1.000000000000 C9 C -0.183148960000 1.259390490000 0.375856180000 1.000000000000 C10 C -0.264829130000 1.305086020000 0.376659420000 1.000000000000 C11 C 0.072261300000 1.332566320000 0.375103910000 1.000000000000 C12 C 0.045255250000 1.254527210000 0.374627440000 1.000000000000 C13 C 0.024751460000 1.175900730000 0.374170000000 1.000000000000 C14 C 0.025349190000 1.096803190000 0.373613900000 1.000000000000 C15 C 0.046928270000 1.018207830000 0.372879150000 1.000000000000 N1 N -0.141196820000 0.931395780000 0.372845830000 1.000000000000 N2 N -0.143546080000 1.341065960000 0.376323030000 1.000000000000 N3 N 0.169168420000 1.293401310000 0.374261610000 1.000000000000 N4 N 0.143059070000 1.214631690000 0.373835070000 1.000000000000 N5 N 0.131656360000 1.136431680000 0.373402790000 1.000000000000 N6 N 0.144311250000 1.058243520000 0.372787640000 1.000000000000 N7 N 0.171505280000 0.979504140000 0.372035130000 1.000000000000 H1 H 0.173424650000 0.909747760000 0.371399440000 1.000000000000 H2 H -0.434128810000 0.961693020000 0.374271080000 1.000000000000 H3 H -0.478138980000 1.049241240000 0.375323630000 1.000000000000 H4 H -0.490320280000 1.135985970000 0.376226330000 1.000000000000 H5 H -0.478922450000 1.222742090000 0.377017370000 1.000000000000 H6 H -0.435769410000 1.310356430000 0.377594930000 1.000000000000 H7 H 0.170354050000 1.363159460000 0.374830870000 1.000000000000 #END data_7b_opt-QR-14-3235-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.267 _cell_length_b 13.1042 _cell_length_c 14.938 _cell_angle_alpha 90.0 _cell_angle_beta 77.9127 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.796239240000 0.877687590000 0.764020480000 1.000000000000 C2 C 0.484759320000 0.876720690000 0.708834290000 1.000000000000 C3 C 0.613375690000 0.876482510000 0.617504580000 1.000000000000 C4 C 0.528238450000 0.875874800000 0.539560280000 1.000000000000 C5 C 0.672597040000 0.875671390000 0.453532890000 1.000000000000 C6 C 0.602767460000 0.875089870000 0.370840070000 1.000000000000 C7 C 0.756787390000 0.874844910000 0.288613170000 1.000000000000 C8 C 0.700460280000 0.874308320000 0.202176190000 1.000000000000 C9 C 0.864961780000 0.874045300000 0.124761730000 1.000000000000 C10 C 0.829772770000 0.873528430000 0.033076070000 1.000000000000 C11 C 1.196914310000 0.873481450000 -0.020672350000 1.000000000000 C12 C 1.089556400000 0.874276510000 0.135313900000 1.000000000000 C13 C 0.988079500000 0.875141450000 0.292472980000 1.000000000000 C14 C 0.907329660000 0.876034230000 0.450661760000 1.000000000000 C15 C 0.848255830000 0.876864730000 0.607916530000 1.000000000000 N1 N 0.570292020000 0.877307280000 0.780876830000 1.000000000000 N2 N 0.988639230000 0.873254800000 -0.038429000000 1.000000000000 N3 N 1.254118700000 0.873945940000 0.057994990000 1.000000000000 N4 N 1.146862820000 0.874796530000 0.215440600000 1.000000000000 N5 N 1.054889150000 0.875731980000 0.371786020000 1.000000000000 N6 N 0.987169880000 0.876637370000 0.528202500000 1.000000000000 N7 N 0.933585190000 0.877490510000 0.685765690000 1.000000000000 H1 H 0.863954750000 0.878145380000 0.825268830000 1.000000000000 H2 H 0.307330190000 0.876398070000 0.719255210000 1.000000000000 H3 H 0.352927880000 0.875589600000 0.543997340000 1.000000000000 H4 H 0.429613270000 0.874841590000 0.370477470000 1.000000000000 H5 H 0.530074160000 0.874094350000 0.197016450000 1.000000000000 H6 H 0.663375170000 0.873338630000 0.021926960000 1.000000000000 H7 H 1.326961800000 0.873238430000 -0.081505970000 1.000000000000 #END data_7b_opt-QR-15-5047-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.2581 _cell_length_b 6.262 _cell_length_c 15.2407 _cell_angle_alpha 90.0 _cell_angle_beta 59.297900000000006 _cell_angle_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 0.022054600000 0.796622370000 0.872665990000 1.000000000000 C2 C 0.048264170000 1.136516500000 0.876334550000 1.000000000000 C3 C 0.094094370000 1.054480310000 0.875753980000 1.000000000000 C4 C 0.132455800000 1.179560730000 0.877318810000 1.000000000000 C5 C 0.175724070000 1.079078960000 0.876502480000 1.000000000000 C6 C 0.216500870000 1.191214090000 0.877943210000 1.000000000000 C7 C 0.257946190000 1.079182630000 0.876947320000 1.000000000000 C8 C 0.300627510000 1.179738310000 0.878319190000 1.000000000000 C9 C 0.339741920000 1.054736920000 0.877089890000 1.000000000000 C10 C 0.385099370000 1.136805110000 0.878287060000 1.000000000000 C11 C 0.413334880000 0.796966650000 0.874442560000 1.000000000000 C12 C 0.335447140000 0.824637510000 0.874393780000 1.000000000000 C13 C 0.256980940000 0.845780780000 0.874322620000 1.000000000000 C14 C 0.178089810000 0.845685280000 0.873998050000 1.000000000000 C15 C 0.099768090000 0.824377630000 0.873361600000 1.000000000000 N1 N 0.012818540000 1.014058860000 0.874832160000 1.000000000000 N2 N 0.421281440000 1.014435790000 0.877050010000 1.000000000000 N3 N 0.374525280000 0.699530250000 0.873100110000 1.000000000000 N4 N 0.295902100000 0.726359090000 0.873100910000 1.000000000000 N5 N 0.217853400000 0.738401460000 0.872983440000 1.000000000000 N6 N 0.139888120000 0.726155280000 0.872539540000 1.000000000000 N7 N 0.061448040000 0.699197120000 0.871847180000 1.000000000000 H1 H -0.008097640000 0.697555720000 0.871433460000 1.000000000000 H2 H 0.042410290000 1.308697900000 0.878060570000 1.000000000000 H3 H 0.129562140000 1.352670850000 0.879119050000 1.000000000000 H4 H 0.215985110000 1.364650160000 0.879843530000 1.000000000000 H5 H 0.302491000000 1.352869710000 0.880305010000 1.000000000000 H6 H 0.389935440000 1.308994150000 0.880323860000 1.000000000000 H7 H 0.444087150000 0.697984170000 0.873436950000 1.000000000000 #END data_7b_opt-QR-14-10706-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9626 _cell_length_b 13.0933 _cell_length_c 6.2601 _cell_angle_alpha 90.0 _cell_angle_beta 102.158 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.260533230000 0.374160660000 0.679343730000 1.000000000000 C2 C 0.206330220000 0.377518970000 0.992196330000 1.000000000000 C3 C 0.114904340000 0.376636850000 0.864379680000 1.000000000000 C4 C 0.037412400000 0.377850960000 0.950713700000 1.000000000000 C5 C -0.048759710000 0.376758280000 0.807065560000 1.000000000000 C6 C -0.131052420000 0.377870470000 0.878068910000 1.000000000000 C7 C -0.213459850000 0.376571690000 0.724742140000 1.000000000000 C8 C -0.299515870000 0.377596120000 0.782240670000 1.000000000000 C9 C -0.377157580000 0.376122300000 0.618347140000 1.000000000000 C10 C -0.468483490000 0.376949400000 0.654742070000 1.000000000000 C11 C -0.523089580000 0.373013790000 0.287481860000 1.000000000000 C12 C -0.367240900000 0.373527640000 0.393153240000 1.000000000000 C13 C -0.210236040000 0.374030380000 0.492890530000 1.000000000000 C14 C -0.052263780000 0.374315990000 0.571850790000 1.000000000000 C15 C 0.104722220000 0.374273050000 0.629117850000 1.000000000000 N1 N 0.277946870000 0.376339830000 0.905557940000 1.000000000000 N2 N -0.540253300000 0.375474190000 0.496406560000 1.000000000000 N3 N -0.444798230000 0.371988240000 0.229181430000 1.000000000000 N4 N -0.287504770000 0.372554440000 0.334729930000 1.000000000000 N5 N -0.131325020000 0.373028390000 0.424951710000 1.000000000000 N6 N 0.024853580000 0.373176930000 0.490902330000 1.000000000000 N7 N 0.182126820000 0.373087330000 0.542649730000 1.000000000000 H1 H 0.321438280000 0.373188720000 0.610718020000 1.000000000000 H2 H 0.217204070000 0.379233520000 1.169884720000 1.000000000000 H3 H 0.042321730000 0.379629600000 1.126344910000 1.000000000000 H4 H -0.130929140000 0.379702930000 1.051622630000 1.000000000000 H5 H -0.304196950000 0.379495770000 0.953091550000 1.000000000000 H6 H -0.479156480000 0.378886360000 0.821643290000 1.000000000000 H7 H -0.584115800000 0.371791830000 0.157905800000 1.000000000000 #END data_7b_opt-QR-2-10854-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.274 _cell_length_b 13.8277 _cell_length_c 8.2254 _cell_angle_alpha 99.0315 _cell_angle_beta 110.5651 _cell_angle_gamma 64.3067 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 0.921851240000 0.808916220000 0.065370070000 1.000000000000 C2 C 0.553790730000 0.863559710000 0.117318540000 1.000000000000 C3 C 0.589289780000 0.955276400000 0.208621830000 1.000000000000 C4 C 0.424551780000 1.033127490000 0.284960930000 1.000000000000 C5 C 0.481172110000 1.119580210000 0.371102780000 1.000000000000 C6 C 0.326928700000 1.202237670000 0.452290370000 1.000000000000 C7 C 0.396988870000 1.284942810000 0.534663380000 1.000000000000 C8 C 0.252480410000 1.371349030000 0.619706930000 1.000000000000 C9 C 0.337853160000 1.449313890000 0.697310250000 1.000000000000 C10 C 0.209149910000 1.541006810000 0.787705590000 1.000000000000 C11 C 0.521073790000 1.595861660000 0.843140740000 1.000000000000 C12 C 0.573032530000 1.439360300000 0.688332660000 1.000000000000 C13 C 0.632134530000 1.281674890000 0.532463660000 1.000000000000 C14 C 0.713011590000 1.123001600000 0.375737520000 1.000000000000 C15 C 0.814490300000 0.965371840000 0.219957710000 1.000000000000 N1 N 0.712938650000 0.791585670000 0.046841630000 1.000000000000 N2 N 0.294884400000 1.613049030000 0.859411230000 1.000000000000 N3 N 0.658499040000 1.517253290000 0.765742310000 1.000000000000 N4 N 0.712096940000 1.359272190000 0.609567880000 1.000000000000 N5 N 0.779969710000 1.202364060000 0.454664850000 1.000000000000 N6 N 0.872070000000 1.045509620000 0.299783510000 1.000000000000 N7 N 0.979350120000 0.887575840000 0.143776620000 1.000000000000 H1 H 1.052108160000 0.747715090000 0.005383240000 1.000000000000 H2 H 0.386870490000 0.852755510000 0.105535790000 1.000000000000 H3 H 0.253716880000 1.028291720000 0.279183200000 1.000000000000 H4 H 0.153411330000 1.202169940000 0.451364770000 1.000000000000 H5 H 0.076894730000 1.376092960000 0.623646000000 1.000000000000 H6 H 0.031514220000 1.551699800000 0.797675590000 1.000000000000 H7 H 0.588911990000 1.657141140000 0.904070800000 1.000000000000 #END data_7b_opt-QR-2-3575-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2446 _cell_length_b 9.1985 _cell_length_c 9.6344 _cell_angle_alpha 141.1921 _cell_angle_beta 104.35430000000001 _cell_angle_gamma 92.9045 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 0.433800580000 0.077427030000 0.895850780000 1.000000000000 C2 C 0.380052490000 0.333106580000 1.209590040000 1.000000000000 C3 C 0.287464900000 0.113453250000 1.079081200000 1.000000000000 C4 C 0.209528730000 0.120578540000 1.164346580000 1.000000000000 C5 C 0.122210240000 -0.109485720000 1.018060050000 1.000000000000 C6 C 0.039396550000 -0.122433750000 1.087780020000 1.000000000000 C7 C -0.044107750000 -0.358317610000 0.931898870000 1.000000000000 C8 C -0.130787400000 -0.388471210000 0.987943890000 1.000000000000 C9 C -0.209462500000 -0.630002880000 0.821594630000 1.000000000000 C10 C -0.301516910000 -0.686483000000 0.856270660000 1.000000000000 C11 C -0.357286640000 -1.106638680000 0.486095200000 1.000000000000 C12 C -0.199887170000 -0.843606740000 0.595485250000 1.000000000000 C13 C -0.041366690000 -0.585294120000 0.698872690000 1.000000000000 C14 C 0.118073950000 -0.346577930000 0.781419310000 1.000000000000 C15 C 0.276542060000 -0.130492490000 0.842196040000 1.000000000000 N1 N 0.452039260000 0.319715020000 1.123866220000 1.000000000000 N2 N -0.374210250000 -0.916525270000 0.695679630000 1.000000000000 N3 N -0.278394870000 -1.085094060000 0.429160790000 1.000000000000 N4 N -0.119577570000 -0.820714180000 0.538399490000 1.000000000000 N5 N 0.038020080000 -0.572674450000 0.632128480000 1.000000000000 N6 N 0.195612950000 -0.348770280000 0.701517620000 1.000000000000 N7 N 0.354340780000 -0.137858300000 0.756728170000 1.000000000000 H1 H 0.495050490000 0.071074930000 0.828079210000 1.000000000000 H2 H 0.391549040000 0.520567870000 1.388614230000 1.000000000000 H3 H 0.214949240000 0.299929240000 1.341115190000 1.000000000000 H4 H 0.039923570000 0.050002090000 1.262299520000 1.000000000000 H5 H -0.135162860000 -0.223597680000 1.159539670000 1.000000000000 H6 H -0.311980380000 -0.531574070000 1.023750510000 1.000000000000 H7 H -0.419073500000 -1.297207220000 0.354649000000 1.000000000000 #END data_7b_opt-QR-15-4403-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 29.2489 _cell_length_b 6.2606 _cell_length_c 13.5951 _cell_angle_alpha 90.0 _cell_angle_beta 105.4695 _cell_angle_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 0.496233260000 0.799400600000 0.872991890000 1.000000000000 C2 C 0.469572240000 1.139821030000 0.875401590000 1.000000000000 C3 C 0.423780000000 1.058486130000 0.875133730000 1.000000000000 C4 C 0.385212660000 1.184222610000 0.876164560000 1.000000000000 C5 C 0.342047940000 1.084375650000 0.875798190000 1.000000000000 C6 C 0.301055760000 1.197207380000 0.876742090000 1.000000000000 C7 C 0.259741070000 1.085756810000 0.876359650000 1.000000000000 C8 C 0.216853710000 1.187018200000 0.877207360000 1.000000000000 C9 C 0.177915280000 1.062578330000 0.876793300000 1.000000000000 C10 C 0.132374770000 1.145388140000 0.877546460000 1.000000000000 C11 C 0.104727000000 0.805836540000 0.875964860000 1.000000000000 C12 C 0.182614370000 0.832298150000 0.875546790000 1.000000000000 C13 C 0.261080590000 0.852234360000 0.875025080000 1.000000000000 C14 C 0.340003450000 0.850913240000 0.874387070000 1.000000000000 C15 C 0.418414890000 0.828398890000 0.873706740000 1.000000000000 N1 N 0.505218190000 1.016791930000 0.874388570000 1.000000000000 N2 N 0.096375660000 1.023519490000 0.877152990000 1.000000000000 N3 N 0.143728650000 0.707727810000 0.875201760000 1.000000000000 N4 N 0.222342210000 0.733332020000 0.874712070000 1.000000000000 N5 N 0.300380070000 0.744202830000 0.874075040000 1.000000000000 N6 N 0.378391940000 0.730752120000 0.873354490000 1.000000000000 N7 N 0.456924290000 0.702559470000 0.872633390000 1.000000000000 H1 H 0.526538920000 0.699828200000 0.872185790000 1.000000000000 H2 H 0.475230220000 1.312000820000 0.876511920000 1.000000000000 H3 H 0.387896290000 1.357368950000 0.877240380000 1.000000000000 H4 H 0.301311130000 1.370719760000 0.877780220000 1.000000000000 H5 H 0.214709470000 1.360252850000 0.878193030000 1.000000000000 H6 H 0.127229420000 1.317758690000 0.878479710000 1.000000000000 H7 H 0.074117100000 0.707257700000 0.875685650000 1.000000000000 #END data_7b_opt-QR-2-8652-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.1125 _cell_length_b 6.2705 _cell_length_c 9.4353 _cell_angle_alpha 66.6628 _cell_angle_beta 98.6565 _cell_angle_gamma 121.80060000000002 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 0.065560260000 0.717948800000 0.818643360000 1.000000000000 C2 C 0.119268830000 1.080785900000 0.877076980000 1.000000000000 C3 C 0.211844460000 1.046286830000 0.965982220000 1.000000000000 C4 C 0.289710080000 1.209005920000 1.044250290000 1.000000000000 C5 C 0.377066680000 1.153696820000 1.127668350000 1.000000000000 C6 C 0.459798050000 1.306070380000 1.210466680000 1.000000000000 C7 C 0.543452460000 1.237560260000 1.289928330000 1.000000000000 C8 C 0.629999300000 1.380351470000 1.376322570000 1.000000000000 C9 C 0.708921940000 1.296733990000 1.450803480000 1.000000000000 C10 C 0.800853910000 1.423994380000 1.542119750000 1.000000000000 C11 C 0.857417620000 1.117267510000 1.590328730000 1.000000000000 C12 C 0.699839020000 1.065186070000 1.437281750000 1.000000000000 C13 C 0.541065850000 1.005997540000 1.283051380000 1.000000000000 C14 C 0.381399660000 0.925409450000 1.127539120000 1.000000000000 C15 C 0.222871790000 0.824562220000 0.972564480000 1.000000000000 N1 N 0.047324500000 0.923640210000 0.804671940000 1.000000000000 N2 N 0.873855590000 1.340027640000 1.610812700000 1.000000000000 N3 N 0.778706360000 0.981498010000 1.511590820000 1.000000000000 N4 N 0.619624570000 0.927769650000 1.357175220000 1.000000000000 N5 N 0.461685100000 0.859959710000 1.203693420000 1.000000000000 N6 N 0.303880870000 0.768313450000 1.049781340000 1.000000000000 N7 N 0.145077520000 0.661745190000 0.894436010000 1.000000000000 H1 H 0.004370820000 0.589310380000 0.757122960000 1.000000000000 H2 H 0.107778010000 1.245155590000 0.868872420000 1.000000000000 H3 H 0.284209130000 1.377242620000 1.042016850000 1.000000000000 H4 H 0.459075800000 1.476952950000 1.213048500000 1.000000000000 H5 H 0.634082510000 1.553261140000 1.383708270000 1.000000000000 H6 H 0.810944480000 1.598937280000 1.555463570000 1.000000000000 H7 H 0.919466780000 1.050853230000 1.648794420000 1.000000000000 #END data_7b_opt-QR-15-12478-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.5485 _cell_length_b 6.2587 _cell_length_c 21.1967 _cell_angle_alpha 90.0 _cell_angle_beta 137.0263 _cell_angle_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 0.440547780000 0.552442670000 0.755988220000 1.000000000000 C2 C 0.466759090000 0.892781340000 0.809945970000 1.000000000000 C3 C 0.512710400000 0.811040480000 0.901480550000 1.000000000000 C4 C 0.551131480000 0.936463830000 0.978917170000 1.000000000000 C5 C 0.594516440000 0.836252000000 1.065208730000 1.000000000000 C6 C 0.635346380000 0.948810530000 1.147427330000 1.000000000000 C7 C 0.676913740000 0.836991030000 1.229965280000 1.000000000000 C8 C 0.719660430000 0.937913200000 1.315967870000 1.000000000000 C9 C 0.758938870000 0.813098160000 1.393794680000 1.000000000000 C10 C 0.804348770000 0.895599850000 1.485072070000 1.000000000000 C11 C 0.832836210000 0.555743840000 1.540036090000 1.000000000000 C12 C 0.754744430000 0.582807740000 1.384086310000 1.000000000000 C13 C 0.676052700000 0.603385930000 1.226967770000 1.000000000000 C14 C 0.596947110000 0.602693880000 1.068893370000 1.000000000000 C15 C 0.518442640000 0.580804490000 0.911859660000 1.000000000000 N1 N 0.431288250000 0.769938410000 0.738426770000 1.000000000000 N2 N 0.840673120000 0.773417030000 1.556989550000 1.000000000000 N3 N 0.793996240000 0.457893380000 1.461785320000 1.000000000000 N4 N 0.715144590000 0.484140510000 1.304387070000 1.000000000000 N5 N 0.636864060000 0.495618300000 1.148115390000 1.000000000000 N6 N 0.558689530000 0.482785340000 0.991857870000 1.000000000000 N7 N 0.480053500000 0.455255350000 0.834530650000 1.000000000000 H1 H 0.410362210000 0.453071550000 0.695141240000 1.000000000000 H2 H 0.460885750000 1.065022470000 0.798953070000 1.000000000000 H3 H 0.548192400000 1.109693670000 0.973860530000 1.000000000000 H4 H 0.634779430000 1.122344470000 1.147169540000 1.000000000000 H5 H 0.721448500000 1.111185030000 1.320497940000 1.000000000000 H6 H 0.809109110000 1.067953170000 1.495596510000 1.000000000000 H7 H 0.863732230000 0.456862330000 1.601191680000 1.000000000000 #END data_7b_opt-QR-9-665-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.7033 _cell_length_b 29.1796 _cell_length_c 5.536 _cell_angle_alpha 90.0 _cell_angle_beta 122.58190000000002 _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 0.196632860000 0.446386630000 0.976984400000 1.000000000000 C2 C 0.347463310000 0.419100530000 0.776140960000 1.000000000000 C3 C 0.311121930000 0.373300550000 0.824771590000 1.000000000000 C4 C 0.366711950000 0.334417850000 0.751037910000 1.000000000000 C5 C 0.322127990000 0.291251950000 0.810484260000 1.000000000000 C6 C 0.371988250000 0.249964970000 0.744417620000 1.000000000000 C7 C 0.322168360000 0.208682810000 0.810525670000 1.000000000000 C8 C 0.366929350000 0.165524200000 0.751388000000 1.000000000000 C9 C 0.311248200000 0.126641220000 0.824987050000 1.000000000000 C10 C 0.347827530000 0.080829760000 0.776794960000 1.000000000000 C11 C 0.196316640000 0.053556100000 0.976528090000 1.000000000000 C12 C 0.208700580000 0.131681600000 0.960256540000 1.000000000000 C13 C 0.218268730000 0.210372510000 0.947956130000 1.000000000000 C14 C 0.218411400000 0.289566590000 0.948185310000 1.000000000000 C15 C 0.208961100000 0.368264620000 0.960679160000 1.000000000000 N1 N 0.293090790000 0.455043410000 0.848385510000 1.000000000000 N2 N 0.293266750000 0.044899330000 0.848752150000 1.000000000000 N3 N 0.152872030000 0.092848110000 1.033742650000 1.000000000000 N4 N 0.164968990000 0.171685100000 1.018120730000 1.000000000000 N5 N 0.170610640000 0.249959920000 1.011350770000 1.000000000000 N6 N 0.165331580000 0.328257340000 1.018725880000 1.000000000000 N7 N 0.153405930000 0.407097490000 1.034582320000 1.000000000000 H1 H 0.152623750000 0.476934940000 1.035387120000 1.000000000000 H2 H 0.423851360000 0.424496580000 0.674317770000 1.000000000000 H3 H 0.443575220000 0.336825810000 0.648796490000 1.000000000000 H4 H 0.449106010000 0.249971670000 0.642157670000 1.000000000000 H5 H 0.444021650000 0.163110170000 0.649504020000 1.000000000000 H6 H 0.424590110000 0.075430470000 0.675589490000 1.000000000000 H7 H 0.152139850000 0.023013670000 1.034697240000 1.000000000000 #END data_7b_opt-QR-2-14057-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2826 _cell_length_b 11.2746 _cell_length_c 27.2304 _cell_angle_alpha 91.3743 _cell_angle_beta 86.9283 _cell_angle_gamma 161.90250000000003 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 0.868565110000 0.258301190000 0.554343180000 1.000000000000 C2 C 1.235033260000 0.277998290000 0.582874060000 1.000000000000 C3 C 1.372320060000 0.410532540000 0.627836600000 1.000000000000 C4 C 1.631748780000 0.493539290000 0.666872740000 1.000000000000 C5 C 1.743972920000 0.621841990000 0.709141190000 1.000000000000 C6 C 2.004313970000 0.713126320000 0.750491910000 1.000000000000 C7 C 2.099515620000 0.838039700000 0.790854850000 1.000000000000 C8 C 2.359637820000 0.936110820000 0.834013850000 1.000000000000 C9 C 2.434651570000 1.056479550000 0.871959150000 1.000000000000 C10 C 2.692595350000 1.164295680000 0.917645740000 1.000000000000 C11 C 2.558127330000 1.285790850000 0.943187140000 1.000000000000 C12 C 2.242569470000 1.077298800000 0.865983470000 1.000000000000 C13 C 1.919963410000 0.868401410000 0.788167190000 1.000000000000 C14 C 1.579643400000 0.661463330000 0.709769050000 1.000000000000 C15 C 1.225233940000 0.458619050000 0.631784550000 1.000000000000 N1 N 0.990404980000 0.202423620000 0.546757930000 1.000000000000 N2 N 2.756618880000 1.276421250000 0.952693940000 1.000000000000 N3 N 2.316833630000 1.197305690000 0.903892910000 1.000000000000 N4 N 1.997826380000 0.987225750000 0.825955330000 1.000000000000 N5 N 1.670789110000 0.781070210000 0.748495100000 1.000000000000 N6 N 1.325377140000 0.578267700000 0.670936530000 1.000000000000 N7 N 0.966244450000 0.375939210000 0.592780230000 1.000000000000 H1 H 0.664177860000 0.193207780000 0.523656070000 1.000000000000 H2 H 1.337807180000 0.237574620000 0.578317520000 1.000000000000 H3 H 1.748438230000 0.460996020000 0.665269480000 1.000000000000 H4 H 2.131998400000 0.687087070000 0.751256700000 1.000000000000 H5 H 2.497904270000 0.916667520000 0.837143060000 1.000000000000 H6 H 2.843451560000 1.153037040000 0.923732750000 1.000000000000 H7 H 2.616220770000 1.380342070000 0.973012090000 1.000000000000 #END data_7b_opt-QR-9-866-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.258 _cell_length_b 29.1888 _cell_length_c 7.2683 _cell_angle_alpha 90.0 _cell_angle_beta 64.8445 _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 0.261227300000 0.674640040000 0.953529030000 1.000000000000 C2 C 0.599952200000 0.701940520000 0.956272360000 1.000000000000 C3 C 0.516517300000 0.747722140000 0.958663710000 1.000000000000 C4 C 0.640261250000 0.786604940000 0.961262920000 1.000000000000 C5 C 0.538418390000 0.829736870000 0.963512330000 1.000000000000 C6 C 0.649190490000 0.871019210000 0.966203730000 1.000000000000 C7 C 0.535784630000 0.912269450000 0.968436470000 1.000000000000 C8 C 0.634917550000 0.955427580000 0.971130040000 1.000000000000 C9 C 0.508579140000 0.994272870000 0.973322490000 1.000000000000 C10 C 0.589163380000 1.040073790000 0.976122660000 1.000000000000 C11 C 0.248212360000 1.067292360000 0.977568260000 1.000000000000 C12 C 0.278514920000 0.989211940000 0.972868670000 1.000000000000 C13 C 0.302394440000 0.910547450000 0.967983370000 1.000000000000 C14 C 0.305049590000 0.831396720000 0.963050120000 1.000000000000 C15 C 0.286390400000 0.752725770000 0.958272160000 1.000000000000 N1 N 0.478768410000 0.666003290000 0.953797840000 1.000000000000 N2 N 0.465515590000 1.075973040000 0.978208550000 1.000000000000 N3 N 0.151999970000 1.028016890000 0.975186370000 1.000000000000 N4 N 0.181560590000 0.949211180000 0.970295440000 1.000000000000 N5 N 0.196395720000 0.870968980000 0.965308330000 1.000000000000 N6 N 0.186872150000 0.792707060000 0.960397240000 1.000000000000 N7 N 0.162574810000 0.713882700000 0.955587700000 1.000000000000 H1 H 0.163212500000 0.644084020000 0.951469630000 1.000000000000 H2 H 0.772186020000 0.696566380000 0.956536990000 1.000000000000 H3 H 0.813360810000 0.784220490000 0.961614440000 1.000000000000 H4 H 0.822590740000 0.871032740000 0.966567000000 1.000000000000 H5 H 0.808009090000 0.957857070000 0.971502110000 1.000000000000 H6 H 0.761291710000 1.045496080000 0.976558330000 1.000000000000 H7 H 0.148094990000 1.097814120000 0.979390360000 1.000000000000 #END data_7b_opt-QR-9-2484-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9302 _cell_length_b 6.5715 _cell_length_c 12.5136 _cell_angle_alpha 90.0 _cell_angle_beta 77.8747 _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 0.068129480000 0.999896240000 0.265579340000 1.000000000000 C2 C 0.122031340000 0.999598130000 0.081686200000 1.000000000000 C3 C 0.213748810000 0.999791870000 0.099319220000 1.000000000000 C4 C 0.291245150000 0.999829000000 0.016930130000 1.000000000000 C5 C 0.377713880000 0.999963800000 0.045137900000 1.000000000000 C6 C 0.460026330000 1.000020190000 -0.032019220000 1.000000000000 C7 C 0.542764560000 1.000052110000 0.002928760000 1.000000000000 C8 C 0.628861680000 1.000186690000 -0.069382990000 1.000000000000 C9 C 0.706809080000 1.000085140000 -0.026712410000 1.000000000000 C10 C 0.798227590000 1.000246090000 -0.091140520000 1.000000000000 C11 C 0.853364240000 0.999697210000 0.064882440000 1.000000000000 C12 C 0.697173260000 0.999749170000 0.090922430000 1.000000000000 C13 C 0.539809380000 0.999875830000 0.120521250000 1.000000000000 C14 C 0.381522530000 1.000013490000 0.160980190000 1.000000000000 C15 C 0.224234960000 0.999965160000 0.211805980000 1.000000000000 N1 N 0.050419990000 0.999620250000 0.161250660000 1.000000000000 N2 N 0.870289350000 1.000095460000 -0.048282700000 1.000000000000 N3 N 0.775029600000 0.999491100000 0.133672310000 1.000000000000 N4 N 0.617374230000 0.999642180000 0.160513010000 1.000000000000 N5 N 0.460853140000 0.999900630000 0.194438160000 1.000000000000 N6 N 0.304382070000 1.000048690000 0.240512750000 1.000000000000 N7 N 0.146816100000 1.000012270000 0.294241240000 1.000000000000 H1 H 0.007225660000 0.999896130000 0.330703280000 1.000000000000 H2 H 0.110933600000 0.999388780000 -0.001673510000 1.000000000000 H3 H 0.286124980000 0.999716220000 -0.068417260000 1.000000000000 H4 H 0.459699310000 1.000064070000 -0.118750540000 1.000000000000 H5 H 0.633355250000 1.000352050000 -0.157174850000 1.000000000000 H6 H 0.808720110000 1.000551020000 -0.180023620000 1.000000000000 H7 H 0.914625880000 0.999520070000 0.098809330000 1.000000000000 #END data_7b_opt-QR-15-12633-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2697 _cell_length_b 29.2205 _cell_length_c 15.0603 _cell_angle_alpha 90.0 _cell_angle_beta 61.4874 _cell_angle_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 0.422322780000 0.764623350000 0.373534900000 1.000000000000 C2 C 0.760080480000 0.737189720000 0.374732510000 1.000000000000 C3 C 0.678016080000 0.691502560000 0.374266420000 1.000000000000 C4 C 0.801959340000 0.652585990000 0.374639270000 1.000000000000 C5 C 0.701597860000 0.609548520000 0.374086840000 1.000000000000 C6 C 0.812661170000 0.568250900000 0.374418100000 1.000000000000 C7 C 0.700881430000 0.527096500000 0.373750080000 1.000000000000 C8 C 0.800334230000 0.483932370000 0.374065510000 1.000000000000 C9 C 0.675790990000 0.445182990000 0.373294150000 1.000000000000 C10 C 0.756839840000 0.399383260000 0.373524980000 1.000000000000 C11 C 0.419111980000 0.372377650000 0.371652030000 1.000000000000 C12 C 0.447313950000 0.450356220000 0.372144740000 1.000000000000 C13 C 0.468991700000 0.528935730000 0.372653940000 1.000000000000 C14 C 0.469561320000 0.608009340000 0.373081020000 1.000000000000 C15 C 0.449166630000 0.686617320000 0.373328770000 1.000000000000 N1 N 0.638711840000 0.773142730000 0.374374540000 1.000000000000 N2 N 0.634955420000 0.363582550000 0.372745660000 1.000000000000 N3 N 0.322709490000 0.411657730000 0.371311520000 1.000000000000 N4 N 0.350037150000 0.490364070000 0.371856310000 1.000000000000 N5 N 0.362591820000 0.568528300000 0.372389760000 1.000000000000 N6 N 0.351100420000 0.646719710000 0.372760740000 1.000000000000 N7 N 0.325054220000 0.725469640000 0.372982740000 1.000000000000 H1 H 0.324145590000 0.795210880000 0.373224860000 1.000000000000 H2 H 0.931415980000 0.742468510000 0.375393000000 1.000000000000 H3 H 0.974124430000 0.654884980000 0.375359460000 1.000000000000 H4 H 0.985039570000 0.568131870000 0.375184850000 1.000000000000 H5 H 0.972304860000 0.481419650000 0.374886180000 1.000000000000 H6 H 0.927799870000 0.393886930000 0.374387620000 1.000000000000 H7 H 0.320502600000 0.341909950000 0.371005220000 1.000000000000 #END data_7b_opt-QR-2-15947-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.0405 _cell_length_b 6.2713 _cell_length_c 8.796 _cell_angle_alpha 114.1027 _cell_angle_beta 90.0436 _cell_angle_gamma 92.744 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 0.047230650000 0.655095090000 0.200617560000 1.000000000000 C2 C 0.102155490000 0.964106720000 0.141454190000 1.000000000000 C3 C 0.194211210000 0.837182120000 0.052617320000 1.000000000000 C4 C 0.272430090000 0.922092220000 -0.025891820000 1.000000000000 C5 C 0.359147780000 0.779520940000 -0.109270770000 1.000000000000 C6 C 0.442193900000 0.849260860000 -0.192277920000 1.000000000000 C7 C 0.525086900000 0.697059010000 -0.271872170000 1.000000000000 C8 C 0.611930740000 0.753457240000 -0.358366480000 1.000000000000 C9 C 0.689970160000 0.590787710000 -0.433115680000 1.000000000000 C10 C 0.782115490000 0.626272560000 -0.524489440000 1.000000000000 C11 C 0.836544600000 0.262366840000 -0.573381760000 1.000000000000 C12 C 0.679595900000 0.367904030000 -0.419892950000 1.000000000000 C13 C 0.521504410000 0.467634500000 -0.265085840000 1.000000000000 C14 C 0.362418100000 0.546831570000 -0.108999520000 1.000000000000 C15 C 0.204227860000 0.604465050000 0.046337690000 1.000000000000 N1 N 0.029865530000 0.878877880000 0.214147210000 1.000000000000 N2 N 0.854196830000 0.469113400000 -0.593528800000 1.000000000000 N3 N 0.757483380000 0.205100960000 -0.494640650000 1.000000000000 N4 N 0.599114360000 0.310597330000 -0.339629790000 1.000000000000 N5 N 0.441894170000 0.400981150000 -0.185411220000 1.000000000000 N6 N 0.284599580000 0.467249720000 -0.030904110000 1.000000000000 N7 N 0.126127520000 0.519442710000 0.124818760000 1.000000000000 H1 H -0.014248280000 0.587617950000 0.262327740000 1.000000000000 H2 H 0.091339370000 1.139853680000 0.149298170000 1.000000000000 H3 H 0.267653580000 1.095812830000 -0.023880160000 1.000000000000 H4 H 0.442304920000 1.020944700000 -0.194922910000 1.000000000000 H5 H 0.616919870000 0.922500880000 -0.365632500000 1.000000000000 H6 H 0.793165280000 0.791447160000 -0.537586450000 1.000000000000 H7 H 0.897831250000 0.133708470000 -0.632186200000 1.000000000000 #END data_7b_opt-QR-14-7655-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.0498 _cell_length_b 58.0488 _cell_length_c 5.541 _cell_angle_alpha 90.0 _cell_angle_beta 31.6931 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 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 0.357722800000 0.776479340000 0.553640660000 1.000000000000 C2 C 0.686617320000 0.790126820000 -0.117774580000 1.000000000000 C3 C 0.659101110000 0.812876600000 0.010438190000 1.000000000000 C4 C 0.808587730000 0.832236080000 -0.255201610000 1.000000000000 C5 C 0.762221190000 0.853660900000 -0.089916300000 1.000000000000 C6 C 0.902630920000 0.874205850000 -0.332292140000 1.000000000000 C7 C 0.844298810000 0.894691970000 -0.143634100000 1.000000000000 C8 C 0.976102390000 0.916178560000 -0.364743870000 1.000000000000 C9 C 0.904125520000 0.935463210000 -0.149818910000 1.000000000000 C10 C 1.022166260000 0.958256110000 -0.337134870000 1.000000000000 C11 C 0.748884060000 0.971697010000 0.297872860000 1.000000000000 C12 C 0.695685560000 0.932883020000 0.295426280000 1.000000000000 C13 C 0.635992450000 0.893779330000 0.305971790000 1.000000000000 C14 C 0.557011290000 0.854423590000 0.357619720000 1.000000000000 C15 C 0.459958260000 0.815302110000 0.449579630000 1.000000000000 N1 N 0.542301250000 0.772232720000 0.140964560000 1.000000000000 N2 N 0.949707510000 0.976069150000 -0.125436070000 1.000000000000 N3 N 0.623764300000 0.952138840000 0.510475140000 1.000000000000 N4 N 0.568916470000 0.912970490000 0.510238100000 1.000000000000 N5 N 0.501334670000 0.874077000000 0.538170010000 1.000000000000 N6 N 0.412464230000 0.835168300000 0.612609330000 1.000000000000 N7 N 0.310253630000 0.795972750000 0.715515590000 1.000000000000 H1 H 0.239622980000 0.761255880000 0.763805550000 1.000000000000 H2 H 0.834121310000 0.787501400000 -0.445393970000 1.000000000000 H3 H 0.959869350000 0.831085450000 -0.586595140000 1.000000000000 H4 H 1.056266400000 0.874264080000 -0.665592310000 1.000000000000 H5 H 1.131716590000 0.917425810000 -0.698965460000 1.000000000000 H6 H 1.179804850000 0.960991360000 -0.671437050000 1.000000000000 H7 H 0.691799720000 0.986843570000 0.468139400000 1.000000000000 #END