data_5a_opt-QR-4-4128-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.8244 _cell_length_b 18.5234 _cell_length_c 6.2418 _cell_angle_alpha 90.0 _cell_angle_beta 152.0026 _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 0.389524620000 0.075327790000 -0.234156260000 1.000000000000 C2 C 0.392603330000 0.079850180000 0.000703240000 1.000000000000 C3 C 0.728295850000 0.151988930000 0.561600340000 1.000000000000 C4 C 0.900009040000 0.190778790000 0.960453090000 1.000000000000 C5 C 1.081933730000 0.228011510000 1.151601760000 1.000000000000 C6 C 1.418437650000 0.300417850000 1.712968900000 1.000000000000 C7 C 1.595175020000 0.340351190000 2.120128080000 1.000000000000 C8 C 1.771845080000 0.376522820000 2.302458940000 1.000000000000 C9 C 2.107270660000 0.448773580000 2.861147000000 1.000000000000 C10 C 2.120840300000 0.447842550000 2.654063080000 1.000000000000 C11 C 1.954140980000 0.410016090000 2.261916340000 1.000000000000 C12 C 1.768666000000 0.371908100000 2.064704320000 1.000000000000 C13 C 1.432451310000 0.299476720000 1.503400390000 1.000000000000 C14 C 1.258164570000 0.260076130000 1.100407990000 1.000000000000 C15 C 1.078717270000 0.223348910000 0.913304780000 1.000000000000 C16 C 0.742205510000 0.151044240000 0.352384780000 1.000000000000 C17 C 0.561589980000 0.110367490000 -0.061165750000 1.000000000000 N1 N 0.551026260000 0.115776970000 0.376525750000 1.000000000000 N2 N 1.247626950000 0.265541990000 1.538397570000 1.000000000000 N3 N 1.943872350000 0.415452160000 2.700088380000 1.000000000000 N4 N 1.605798130000 0.334931610000 1.682290580000 1.000000000000 N5 N 0.910386600000 0.185286390000 0.522199760000 1.000000000000 H1 H 0.249780720000 0.044020180000 -0.545761390000 1.000000000000 H2 H 0.254223290000 0.051646050000 -0.140040570000 1.000000000000 H3 H 0.895964550000 0.192790520000 1.127004550000 1.000000000000 H4 H 1.591422830000 0.342415160000 2.287157350000 1.000000000000 H5 H 2.241428210000 0.479177370000 3.175046120000 1.000000000000 H6 H 2.263950450000 0.477389770000 2.814304600000 1.000000000000 H7 H 1.954076310000 0.407155510000 2.088440150000 1.000000000000 H8 H 1.262060730000 0.258034480000 0.933632870000 1.000000000000 H9 H 0.569417210000 0.109185220000 -0.221460090000 1.000000000000 #END data_5a_opt-QR-2-12533-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.9559 _cell_length_b 8.5971 _cell_length_c 6.2524 _cell_angle_alpha 74.1746 _cell_angle_beta 76.4672 _cell_angle_gamma 111.0305 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 0.618948300000 0.912585790000 0.504390570000 1.000000000000 C2 C 0.618782130000 0.901545900000 0.279357750000 1.000000000000 C3 C 0.767602400000 0.840298390000 0.223013600000 1.000000000000 C4 C 0.842955560000 0.803880610000 0.084778410000 1.000000000000 C5 C 0.924355720000 0.775733010000 0.164555180000 1.000000000000 C6 C 1.073531450000 0.714148050000 0.109042760000 1.000000000000 C7 C 1.151120600000 0.676638730000 -0.029885990000 1.000000000000 C8 C 1.230177610000 0.649307200000 0.050879270000 1.000000000000 C9 C 1.378876940000 0.587772390000 -0.003504230000 1.000000000000 C10 C 1.386418670000 0.595703600000 0.218805170000 1.000000000000 C11 C 1.313301290000 0.631529150000 0.357744680000 1.000000000000 C12 C 1.230320380000 0.660556770000 0.278567680000 1.000000000000 C13 C 1.081298850000 0.722302200000 0.334381810000 1.000000000000 C14 C 1.004777300000 0.759350230000 0.472822540000 1.000000000000 C15 C 0.924496380000 0.787067260000 0.392725330000 1.000000000000 C16 C 0.775319850000 0.848439150000 0.447875400000 1.000000000000 C17 C 0.695989890000 0.886433850000 0.587431820000 1.000000000000 N1 N 0.688267690000 0.867571260000 0.144167560000 1.000000000000 N2 N 0.997069340000 0.740356210000 0.029360220000 1.000000000000 N3 N 1.305695070000 0.612660340000 -0.085592650000 1.000000000000 N4 N 1.158871620000 0.695576150000 0.413607460000 1.000000000000 N5 N 0.850599230000 0.822866330000 0.528299640000 1.000000000000 H1 H 0.557526830000 0.941572610000 0.604223110000 1.000000000000 H2 H 0.556841780000 0.922680600000 0.214154310000 1.000000000000 H3 H 0.840012830000 0.796804310000 -0.083974250000 1.000000000000 H4 H 1.148280420000 0.669528880000 -0.198676030000 1.000000000000 H5 H 1.437740390000 0.559047090000 -0.113679880000 1.000000000000 H6 H 1.450368620000 0.572923890000 0.271991710000 1.000000000000 H7 H 1.314410780000 0.639296870000 0.527261760000 1.000000000000 H8 H 1.007668350000 0.766441030000 0.641589320000 1.000000000000 H9 H 0.700628830000 0.892802000000 0.755628330000 1.000000000000 #END data_5a_opt-QR-9-1637-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2386 _cell_length_b 36.4646 _cell_length_c 7.0396 _cell_angle_alpha 90.0 _cell_angle_beta 53.6323 _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 0.447962570000 0.781870230000 0.190848540000 1.000000000000 C2 C 0.679142750000 0.784181410000 0.188833730000 1.000000000000 C3 C 0.902309840000 0.820018280000 -0.143575720000 1.000000000000 C4 C 1.128130610000 0.839308450000 -0.313096470000 1.000000000000 C5 C 1.136555150000 0.857775770000 -0.493752930000 1.000000000000 C6 C 1.359382290000 0.893744070000 -0.826989130000 1.000000000000 C7 C 1.588467040000 0.913605130000 -1.001487740000 1.000000000000 C8 C 1.593351770000 0.931548140000 -1.176966970000 1.000000000000 C9 C 1.814605640000 0.967433600000 -1.509134230000 1.000000000000 C10 C 1.594445110000 0.966909220000 -1.523584330000 1.000000000000 C11 C 1.370290600000 0.948092910000 -1.359038110000 1.000000000000 C12 C 1.359392160000 0.929188370000 -1.174837740000 1.000000000000 C13 C 1.136310930000 0.893212790000 -0.841892300000 1.000000000000 C14 C 0.908931480000 0.873610750000 -0.669802470000 1.000000000000 C15 C 0.902060470000 0.855402300000 -0.491605660000 1.000000000000 C16 C 0.679682970000 0.819481790000 -0.158394530000 1.000000000000 C17 C 0.448123310000 0.799247780000 0.019964810000 1.000000000000 N1 N 0.895281230000 0.802056100000 0.032468190000 1.000000000000 N2 N 1.356365300000 0.876446230000 -0.657355830000 1.000000000000 N3 N 1.817643520000 0.950909340000 -1.346816920000 1.000000000000 N4 N 1.141088500000 0.910793360000 -1.014045110000 1.000000000000 N5 N 0.680562850000 0.836463930000 -0.325400320000 1.000000000000 H1 H 0.277136690000 0.766292860000 0.328883420000 1.000000000000 H2 H 0.677385650000 0.770193310000 0.326278840000 1.000000000000 H3 H 1.298306440000 0.840355250000 -0.308321220000 1.000000000000 H4 H 1.758828810000 0.914678380000 -0.996978040000 1.000000000000 H5 H 1.993309330000 0.982565810000 -1.641570340000 1.000000000000 H6 H 1.610907280000 0.981568540000 -1.665642090000 1.000000000000 H7 H 1.197307160000 0.946621560000 -1.359748010000 1.000000000000 H8 H 0.738678200000 0.872551800000 -0.674462860000 1.000000000000 H9 H 0.280395460000 0.798615320000 0.011429420000 1.000000000000 #END data_5a_opt-QR-9-3115-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2362 _cell_length_b 37.7422 _cell_length_c 5.8524 _cell_angle_alpha 90.0 _cell_angle_beta 110.902 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.444340620000 0.781166160000 1.000312530000 1.000000000000 C2 C 0.214974650000 0.783348800000 1.002000230000 1.000000000000 C3 C 0.327145490000 0.819295210000 1.340142780000 1.000000000000 C4 C 0.272228600000 0.838587730000 1.512379270000 1.000000000000 C5 C 0.446166760000 0.857176990000 1.696303740000 1.000000000000 C6 C 0.559502750000 0.893250830000 2.035284350000 1.000000000000 C7 C 0.506343060000 0.913112360000 2.212598500000 1.000000000000 C8 C 0.678590840000 0.931168750000 2.391230230000 1.000000000000 C9 C 0.792446040000 0.967164830000 2.729088730000 1.000000000000 C10 C 1.027409880000 0.966764930000 2.744142100000 1.000000000000 C11 C 1.085664300000 0.947960500000 2.576948990000 1.000000000000 C12 C 0.910631930000 0.928935800000 2.389440120000 1.000000000000 C13 C 0.797860010000 0.892845890000 2.050796510000 1.000000000000 C14 C 0.851719920000 0.873252350000 1.875918310000 1.000000000000 C15 C 0.678722670000 0.854919380000 1.694493850000 1.000000000000 C16 C 0.564956370000 0.818896630000 1.355561830000 1.000000000000 C17 C 0.616689500000 0.798662120000 1.174291420000 1.000000000000 N1 N 0.156461650000 0.801220910000 1.160896110000 1.000000000000 N2 N 0.391278800000 0.875839830000 1.862541730000 1.000000000000 N3 N 0.625552670000 0.950534810000 2.563810890000 1.000000000000 N4 N 0.966851720000 0.910548380000 2.226075840000 1.000000000000 N5 N 0.732634480000 0.835987780000 1.525616950000 1.000000000000 H1 H 0.475985360000 0.765590510000 0.860014800000 1.000000000000 H2 H 0.077985550000 0.769270090000 0.862061520000 1.000000000000 H3 H 0.097054450000 0.839535140000 1.507284180000 1.000000000000 H4 H 0.331260470000 0.914088960000 2.207739340000 1.000000000000 H5 H 0.747245780000 0.982288560000 2.863669330000 1.000000000000 H6 H 1.154324680000 0.981513880000 2.888745310000 1.000000000000 H7 H 1.259524560000 0.946586870000 2.577924030000 1.000000000000 H8 H 1.026841510000 0.872294510000 1.880905230000 1.000000000000 H9 H 0.793176120000 0.798122230000 1.183260940000 1.000000000000 #END data_5a_opt-QR-4-5612-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2389 _cell_length_b 18.5611 _cell_length_c 6.8503 _cell_angle_alpha 90.0 _cell_angle_beta 54.3615 _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 -0.219813290000 0.198201700000 0.618927390000 1.000000000000 C2 C -0.439243390000 0.197694360000 0.602787690000 1.000000000000 C3 C -0.223128270000 0.269596390000 0.267903150000 1.000000000000 C4 C -0.220504240000 0.305806620000 0.090230040000 1.000000000000 C5 C 0.005434610000 0.345336560000 -0.084980630000 1.000000000000 C6 C 0.223164840000 0.417382390000 -0.420991790000 1.000000000000 C7 C 0.229249100000 0.454644430000 -0.603891790000 1.000000000000 C8 C 0.452008190000 0.493027800000 -0.774077840000 1.000000000000 C9 C 0.670039680000 0.564826130000 -1.109220000000 1.000000000000 C10 C 0.900271860000 0.568882460000 -1.109742940000 1.000000000000 C11 C 0.902303700000 0.533790560000 -0.936694020000 1.000000000000 C12 C 0.673938720000 0.493532630000 -0.757582320000 1.000000000000 C13 C 0.456661040000 0.421572440000 -0.421609460000 1.000000000000 C14 C 0.452088390000 0.384827520000 -0.241144550000 1.000000000000 C15 C 0.227800910000 0.345842920000 -0.068380890000 1.000000000000 C16 C 0.009850630000 0.273767650000 0.267322310000 1.000000000000 C17 C 0.001330440000 0.235636040000 0.453825580000 1.000000000000 N1 N -0.444341610000 0.231059570000 0.438395390000 1.000000000000 N2 N 0.006300020000 0.380249280000 -0.256764450000 1.000000000000 N3 N 0.456742000000 0.529280050000 -0.952288460000 1.000000000000 N4 N 0.675166320000 0.459240350000 -0.588471670000 1.000000000000 N5 N 0.225221940000 0.310352160000 0.105960170000 1.000000000000 H1 H -0.234420570000 0.168650320000 0.762708770000 1.000000000000 H2 H -0.615526160000 0.167592890000 0.735713440000 1.000000000000 H3 H -0.390227410000 0.304076930000 0.084519390000 1.000000000000 H4 H 0.059687370000 0.452968710000 -0.609852630000 1.000000000000 H5 H 0.670032570000 0.593082140000 -1.248374150000 1.000000000000 H6 H 1.068684760000 0.599893300000 -1.248407580000 1.000000000000 H7 H 1.069488380000 0.534637320000 -0.926980120000 1.000000000000 H8 H 0.621710390000 0.386532080000 -0.235314620000 1.000000000000 H9 H 0.173597070000 0.238179470000 0.455702000000 1.000000000000 #END data_5a_opt-QR-14-9660-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2402 _cell_length_b 20.242 _cell_length_c 14.4762 _cell_angle_alpha 90.0 _cell_angle_beta 135.5461 _cell_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 0.086246980000 0.759441900000 0.316918050000 1.000000000000 C2 C 0.313944740000 0.763353940000 0.315639580000 1.000000000000 C3 C 0.026756660000 0.836109360000 0.142269790000 1.000000000000 C4 C -0.007862420000 0.874898840000 0.053759770000 1.000000000000 C5 C -0.276604370000 0.912770700000 -0.040333510000 1.000000000000 C6 C -0.565350760000 0.985782850000 -0.214091500000 1.000000000000 C7 C -0.604350820000 1.025729250000 -0.305201450000 1.000000000000 C8 C -0.868647970000 1.062532430000 -0.396591830000 1.000000000000 C9 C -1.157337200000 1.135376750000 -0.569785600000 1.000000000000 C10 C -1.399300580000 1.135089000000 -0.577087570000 1.000000000000 C11 C -1.370649670000 1.097280890000 -0.491172650000 1.000000000000 C12 C -1.098958680000 1.058537930000 -0.395245950000 1.000000000000 C13 C -0.810933280000 0.985504960000 -0.221648620000 1.000000000000 C14 C -0.773925440000 0.946094240000 -0.131793110000 1.000000000000 C15 C -0.507428200000 0.908747420000 -0.038996700000 1.000000000000 C16 C -0.218223460000 0.835819840000 0.134775920000 1.000000000000 C17 C -0.175757620000 0.795108200000 0.227913830000 1.000000000000 N1 N 0.289811930000 0.799259990000 0.233966170000 1.000000000000 N2 N -0.308126610000 0.950298900000 -0.125761570000 1.000000000000 N3 N -0.905285460000 1.101463200000 -0.485251730000 1.000000000000 N4 N -1.070275310000 1.021575070000 -0.311310130000 1.000000000000 N5 N -0.473565050000 0.870673420000 0.047785980000 1.000000000000 H1 H 0.127505110000 0.728085700000 0.388998810000 1.000000000000 H2 H 0.523035950000 0.734644390000 0.387218330000 1.000000000000 H3 H 0.169328080000 0.876432810000 0.056067160000 1.000000000000 H4 H -0.427378700000 1.027323760000 -0.303031930000 1.000000000000 H5 H -1.182108680000 1.165770570000 -0.638934770000 1.000000000000 H6 H -1.600749090000 1.165108140000 -0.651070030000 1.000000000000 H7 H -1.544374660000 1.094877840000 -0.491353820000 1.000000000000 H8 H -0.951023190000 0.944529690000 -0.134044530000 1.000000000000 H9 H -0.356296060000 0.794405820000 0.223638000000 1.000000000000 #END data_5a_opt-QR-14-8366-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2422 _cell_length_b 38.9501 _cell_length_c 6.7472 _cell_angle_alpha 90.0 _cell_angle_beta 128.7033 _cell_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 0.540528980000 0.219088580000 0.403143640000 1.000000000000 C2 C 0.770884390000 0.216769860000 0.404184800000 1.000000000000 C3 C 1.003054030000 0.180550410000 0.747502750000 1.000000000000 C4 C 1.233045190000 0.161062210000 0.922112930000 1.000000000000 C5 C 1.246771750000 0.142394260000 1.109172640000 1.000000000000 C6 C 1.478613200000 0.106042560000 1.453340950000 1.000000000000 C7 C 1.711970060000 0.085974670000 1.633045090000 1.000000000000 C8 C 1.722029250000 0.067838770000 1.814761850000 1.000000000000 C9 C 1.952246070000 0.031574020000 2.157811400000 1.000000000000 C10 C 1.733323430000 0.032088420000 2.173749190000 1.000000000000 C11 C 1.505168960000 0.051095440000 2.004331500000 1.000000000000 C12 C 1.488891250000 0.070208720000 1.813607940000 1.000000000000 C13 C 1.256830010000 0.106560960000 1.469779070000 1.000000000000 C14 C 1.025232230000 0.126361310000 1.292571030000 1.000000000000 C15 C 1.013125680000 0.144774360000 1.108019590000 1.000000000000 C16 C 0.781728720000 0.181073540000 0.763876390000 1.000000000000 C17 C 0.545750390000 0.201518270000 0.580130640000 1.000000000000 N1 N 0.990869470000 0.198713800000 0.565223160000 1.000000000000 N2 N 1.470595070000 0.123531950000 1.277636200000 1.000000000000 N3 N 1.950481090000 0.048279580000 1.989675120000 1.000000000000 N4 N 1.266666210000 0.088782250000 1.648065530000 1.000000000000 N5 N 0.787563330000 0.163905640000 0.936865560000 1.000000000000 H1 H 0.366252910000 0.234820130000 0.260893260000 1.000000000000 H2 H 0.765060130000 0.230916100000 0.261833000000 1.000000000000 H3 H 1.402457020000 0.160022230000 0.916426110000 1.000000000000 H4 H 1.881571410000 0.084910380000 1.627634790000 1.000000000000 H5 H 2.134176680000 0.016296310000 2.294182770000 1.000000000000 H6 H 1.753934920000 0.017271760000 2.320805910000 1.000000000000 H7 H 1.332867190000 0.052568620000 2.005816640000 1.000000000000 H8 H 0.855742840000 0.127419080000 1.298124950000 1.000000000000 H9 H 0.378891840000 0.202140080000 0.589705240000 1.000000000000 #END data_5a_opt-QR-15-3388-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 27.0998 _cell_length_b 6.2421 _cell_length_c 16.8724 _cell_angle_alpha 90.0 _cell_angle_beta 62.39810000000001 _cell_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 0.441497580000 0.530021260000 0.455651530000 1.000000000000 C2 C 0.441017710000 0.300148170000 0.452103550000 1.000000000000 C3 C 0.366831660000 0.297620330000 0.421740630000 1.000000000000 C4 C 0.328993710000 0.184294330000 0.404615840000 1.000000000000 C5 C 0.288707950000 0.295780310000 0.389706850000 1.000000000000 C6 C 0.214365270000 0.294101070000 0.359149130000 1.000000000000 C7 C 0.175417180000 0.180822720000 0.341480050000 1.000000000000 C8 C 0.136278440000 0.292404100000 0.326976690000 1.000000000000 C9 C 0.062182040000 0.291600730000 0.296434840000 1.000000000000 C10 C 0.058985130000 0.521372460000 0.298433930000 1.000000000000 C11 C 0.095717870000 0.636331100000 0.315232080000 1.000000000000 C12 C 0.136796260000 0.524967260000 0.330582580000 1.000000000000 C13 C 0.211070880000 0.527089370000 0.361207990000 1.000000000000 C14 C 0.249473790000 0.640257270000 0.378641200000 1.000000000000 C15 C 0.289221390000 0.528833930000 0.393337010000 1.000000000000 C16 C 0.363570000000 0.530077200000 0.423802510000 1.000000000000 C17 C 0.403383760000 0.643280580000 0.441697690000 1.000000000000 N1 N 0.406099560000 0.187787630000 0.436191180000 1.000000000000 N2 N 0.252192950000 0.184507330000 0.373067110000 1.000000000000 N3 N 0.098372390000 0.180837610000 0.309730800000 1.000000000000 N4 N 0.172676260000 0.636579800000 0.347016750000 1.000000000000 N5 N 0.326314260000 0.640036570000 0.410178760000 1.000000000000 H1 H 0.472315590000 0.609222540000 0.469354860000 1.000000000000 H2 H 0.471664100000 0.210703600000 0.463346490000 1.000000000000 H3 H 0.330025590000 0.010948370000 0.402566020000 1.000000000000 H4 H 0.176386060000 0.007464120000 0.339423940000 1.000000000000 H5 H 0.032622130000 0.200785530000 0.282956480000 1.000000000000 H6 H 0.027311090000 0.599184680000 0.286455300000 1.000000000000 H7 H 0.095584730000 0.809784770000 0.317620850000 1.000000000000 H8 H 0.248472430000 0.813597680000 0.380696690000 1.000000000000 H9 H 0.401507970000 0.816677840000 0.443390090000 1.000000000000 #END data_5a_opt-QR-9-1891-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.9462 _cell_length_b 6.2389 _cell_length_c 8.4731 _cell_angle_alpha 90.0 _cell_angle_beta 62.7209 _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 0.150824400000 0.781439990000 0.615834770000 1.000000000000 C2 C 0.152677200000 0.551400640000 0.617383070000 1.000000000000 C3 C 0.227235000000 0.550535970000 0.678469510000 1.000000000000 C4 C 0.265940870000 0.437988680000 0.710198730000 1.000000000000 C5 C 0.305771100000 0.550488410000 0.742908780000 1.000000000000 C6 C 0.380499000000 0.550498110000 0.804376570000 1.000000000000 C7 C 0.420322630000 0.438004980000 0.837181120000 1.000000000000 C8 C 0.458976710000 0.550566430000 0.869093240000 1.000000000000 C9 C 0.533470160000 0.551441350000 0.930545620000 1.000000000000 C10 C 0.535313130000 0.781494080000 0.932096330000 1.000000000000 C11 C 0.497717720000 0.895695140000 0.901056840000 1.000000000000 C12 C 0.457099060000 0.783327590000 0.867460680000 1.000000000000 C13 C 0.382425170000 0.783765340000 0.805858490000 1.000000000000 C14 C 0.343161520000 0.896160740000 0.773514930000 1.000000000000 C15 C 0.303869910000 0.783758360000 0.741225010000 1.000000000000 C16 C 0.229149630000 0.783295850000 0.679931620000 1.000000000000 C17 C 0.188457750000 0.895662630000 0.646640730000 1.000000000000 N1 N 0.188421570000 0.439735370000 0.646703970000 1.000000000000 N2 N 0.343127910000 0.439954940000 0.773687030000 1.000000000000 N3 N 0.497748200000 0.439767040000 0.901099270000 1.000000000000 N4 N 0.420372520000 0.894215250000 0.837084860000 1.000000000000 N5 N 0.265934370000 0.894191430000 0.710016440000 1.000000000000 H1 H 0.119389810000 0.860023790000 0.590137360000 1.000000000000 H2 H 0.122394190000 0.461159280000 0.592596220000 1.000000000000 H3 H 0.265924920000 0.264454330000 0.710100370000 1.000000000000 H4 H 0.420360350000 0.264480640000 0.837134120000 1.000000000000 H5 H 0.563717370000 0.461217230000 0.955488060000 1.000000000000 H6 H 0.566689290000 0.860088470000 0.958075570000 1.000000000000 H7 H 0.496828660000 1.069288330000 0.900447760000 1.000000000000 H8 H 0.343144060000 1.069691570000 0.773566040000 1.000000000000 H9 H 0.189317470000 1.069268080000 0.647441910000 1.000000000000 #END data_5a_opt-QR-14-5917-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.2789 _cell_length_b 6.2387 _cell_length_c 27.7495 _cell_angle_alpha 90.0 _cell_angle_beta 61.9074 _cell_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 0.014908140000 0.548110320000 0.192855660000 1.000000000000 C2 C 0.021974600000 0.778167380000 0.191017020000 1.000000000000 C3 C 0.306928900000 0.779034360000 0.116294110000 1.000000000000 C4 C 0.454874700000 0.891587750000 0.077491340000 1.000000000000 C5 C 0.607100750000 0.779094420000 0.037552250000 1.000000000000 C6 C 0.892791090000 0.779079010000 -0.037439260000 1.000000000000 C7 C 1.045008940000 0.891577710000 -0.077394630000 1.000000000000 C8 C 1.192817460000 0.779019270000 -0.116219780000 1.000000000000 C9 C 1.477639490000 0.778132450000 -0.191027210000 1.000000000000 C10 C 1.484667360000 0.548096420000 -0.192885180000 1.000000000000 C11 C 1.340921160000 0.433865210000 -0.155132200000 1.000000000000 C12 C 1.185601040000 0.546249760000 -0.114320060000 1.000000000000 C13 C 0.900126560000 0.545807630000 -0.039347370000 1.000000000000 C14 C 0.749969440000 0.433406860000 0.000071300000 1.000000000000 C15 C 0.599826800000 0.545812920000 0.039472670000 1.000000000000 C16 C 0.314207690000 0.546274970000 0.114388560000 1.000000000000 C17 C 0.158729200000 0.433896290000 0.155143070000 1.000000000000 N1 N 0.158631430000 0.889849910000 0.155168530000 1.000000000000 N2 N 0.749941700000 0.889611030000 0.000048350000 1.000000000000 N3 N 1.341051790000 0.889818820000 -0.155153270000 1.000000000000 N4 N 1.045128600000 0.435362640000 -0.077402990000 1.000000000000 N5 N 0.454765550000 0.435372690000 0.077538580000 1.000000000000 H1 H -0.105235310000 0.469542810000 0.224346230000 1.000000000000 H2 H -0.093716380000 0.868403560000 0.221347910000 1.000000000000 H3 H 0.454792570000 1.065119410000 0.077541420000 1.000000000000 H4 H 1.045155610000 1.065098450000 -0.077400150000 1.000000000000 H5 H 1.593263250000 0.868367040000 -0.221381040000 1.000000000000 H6 H 1.604656160000 0.469505060000 -0.224424060000 1.000000000000 H7 H 1.337523610000 0.260268390000 -0.154291780000 1.000000000000 H8 H 0.749937370000 0.259886100000 0.000044490000 1.000000000000 H9 H 0.162005880000 0.260299110000 0.154251590000 1.000000000000 #END data_5a_opt-QR-33-1297-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.17 _cell_length_b 6.2312 _cell_length_c 18.613 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.201473850000 0.167992180000 0.107637210000 1.000000000000 C2 C 0.205458300000 -0.062375110000 0.108779760000 1.000000000000 C3 C 0.371570000000 -0.065409700000 0.181148210000 1.000000000000 C4 C 0.457727310000 -0.179220760000 0.218401520000 1.000000000000 C5 C 0.546534300000 -0.067749580000 0.257420380000 1.000000000000 C6 C 0.713047630000 -0.069902620000 0.330081320000 1.000000000000 C7 C 0.801705330000 -0.183692570000 0.368486460000 1.000000000000 C8 C 0.887903410000 -0.072123980000 0.406446230000 1.000000000000 C9 C 1.053878320000 -0.073399630000 0.478950040000 1.000000000000 C10 C 1.058109670000 0.156860780000 0.481421740000 1.000000000000 C11 C 0.974415080000 0.272313920000 0.445158220000 1.000000000000 C12 C 0.883840030000 0.160973550000 0.405254020000 1.000000000000 C13 C 0.717476290000 0.163585950000 0.332586610000 1.000000000000 C14 C 0.630036570000 0.277253100000 0.294707210000 1.000000000000 C15 C 0.542454020000 0.165861950000 0.256198100000 1.000000000000 C16 C 0.375961930000 0.167560970000 0.183632600000 1.000000000000 C17 C 0.285365470000 0.281261430000 0.144481110000 1.000000000000 N1 N 0.285032570000 -0.175220060000 0.143164970000 1.000000000000 N2 N 0.629711490000 -0.179481560000 0.293445980000 1.000000000000 N3 N 0.974218470000 -0.184178340000 0.443868280000 1.000000000000 N4 N 0.802056330000 0.273056880000 0.369794730000 1.000000000000 N5 N 0.457974470000 0.277545170000 0.219637090000 1.000000000000 H1 H 0.131463500000 0.247585120000 0.077369210000 1.000000000000 H2 H 0.137949300000 -0.151840010000 0.079127700000 1.000000000000 H3 H 0.457594910000 -0.352947910000 0.217849950000 1.000000000000 H4 H 0.801698730000 -0.357416900000 0.367988570000 1.000000000000 H5 H 1.121214800000 -0.164627710000 0.508125390000 1.000000000000 H6 H 1.128068720000 0.234617630000 0.512230410000 1.000000000000 H7 H 0.972510470000 0.446135160000 0.444838680000 1.000000000000 H8 H 0.630107460000 0.450989230000 0.295228370000 1.000000000000 H9 H 0.287390770000 0.455043670000 0.145860350000 1.000000000000 #END data_5a_opt-QR-14-8889-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.2228 _cell_length_b 21.2839 _cell_length_c 8.8315 _cell_angle_alpha 90.0 _cell_angle_beta 67.1085 _cell_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 0.369320280000 0.703478440000 0.483549330000 1.000000000000 C2 C 0.424523200000 0.681267110000 0.613833000000 1.000000000000 C3 C 0.175534200000 0.606781150000 0.692785780000 1.000000000000 C4 C 0.076195370000 0.558195000000 0.796307050000 1.000000000000 C5 C -0.086940150000 0.528370450000 0.775440360000 1.000000000000 C6 C -0.336726040000 0.453689580000 0.853998030000 1.000000000000 C7 C -0.439771040000 0.403938890000 0.958606370000 1.000000000000 C8 C -0.599005100000 0.375226760000 0.936402000000 1.000000000000 C9 C -0.848189940000 0.300800960000 1.014161560000 1.000000000000 C10 C -0.915690900000 0.319312390000 0.887736600000 1.000000000000 C11 C -0.820500510000 0.367018890000 0.784522920000 1.000000000000 C12 C -0.654785040000 0.397733260000 0.804585620000 1.000000000000 C13 C -0.405370240000 0.472448190000 0.725907880000 1.000000000000 C14 C -0.304087200000 0.521653150000 0.621915110000 1.000000000000 C15 C -0.142811250000 0.550947000000 0.643327820000 1.000000000000 C16 C 0.107063050000 0.625504270000 0.564953550000 1.000000000000 C17 C 0.213103650000 0.676041040000 0.459418800000 1.000000000000 N1 N 0.334805870000 0.635698700000 0.713756320000 1.000000000000 N2 N -0.182334900000 0.481236140000 0.876362330000 1.000000000000 N3 N -0.698995410000 0.326645090000 1.038935860000 1.000000000000 N4 N -0.561592930000 0.444312950000 0.704149570000 1.000000000000 N5 N -0.045451110000 0.598636140000 0.541799070000 1.000000000000 H1 H 0.453473720000 0.741787210000 0.406585380000 1.000000000000 H2 H 0.549750660000 0.703490650000 0.632320230000 1.000000000000 H3 H 0.122496690000 0.542875910000 0.893141780000 1.000000000000 H4 H -0.393671380000 0.388561680000 1.055502320000 1.000000000000 H5 H -0.925213490000 0.262575880000 1.096299300000 1.000000000000 H6 H -1.041492130000 0.294852130000 0.876811380000 1.000000000000 H7 H -0.863812840000 0.383226960000 0.686682420000 1.000000000000 H8 H -0.350290510000 0.536998260000 0.525055370000 1.000000000000 H9 H 0.163926610000 0.690507600000 0.363445630000 1.000000000000 #END data_5a_opt-QR-14-3256-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2281 _cell_length_b 9.7263 _cell_length_c 26.5611 _cell_angle_alpha 90.0 _cell_angle_beta 53.1391 _cell_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 0.811915270000 0.676404150000 0.743068600000 1.000000000000 C2 C 0.587702210000 0.680054350000 0.740650930000 1.000000000000 C3 C 0.775108230000 0.853306430000 0.667463000000 1.000000000000 C4 C 0.760818260000 0.942924030000 0.629191310000 1.000000000000 C5 C 0.973427890000 1.035782400000 0.590349630000 1.000000000000 C6 C 1.162374040000 1.209423460000 0.516912710000 1.000000000000 C7 C 1.151148940000 1.301615980000 0.477468080000 1.000000000000 C8 C 1.361002960000 1.391743370000 0.439719320000 1.000000000000 C9 C 1.550370190000 1.564800180000 0.366453800000 1.000000000000 C10 C 1.783981540000 1.569720170000 0.365218130000 1.000000000000 C11 C 1.802474940000 1.482696010000 0.402502030000 1.000000000000 C12 C 1.587754190000 1.388014980000 0.442210450000 1.000000000000 C13 C 1.399250070000 1.214548530000 0.515659010000 1.000000000000 C14 C 1.411763790000 1.123616610000 0.554556800000 1.000000000000 C15 C 1.200601810000 1.032039030000 0.592876430000 1.000000000000 C16 C 1.011438850000 0.858406540000 0.666225200000 1.000000000000 C17 C 1.020570720000 0.764166440000 0.706432130000 1.000000000000 N1 N 0.566885270000 0.762827170000 0.705249920000 1.000000000000 N2 N 0.957925980000 1.122276340000 0.553337130000 1.000000000000 N3 N 1.348878950000 1.481490410000 0.401294880000 1.000000000000 N4 N 1.605088440000 1.302995770000 0.478649090000 1.000000000000 N5 N 1.214570180000 0.944177720000 0.630449120000 1.000000000000 H1 H 0.810771300000 0.603562200000 0.774110490000 1.000000000000 H2 H 0.421487600000 0.609463890000 0.770118760000 1.000000000000 H3 H 0.588051580000 0.942419330000 0.628778370000 1.000000000000 H4 H 0.978514750000 1.301226920000 0.477004170000 1.000000000000 H5 H 1.537125940000 1.634825960000 0.336472430000 1.000000000000 H6 H 1.941669140000 1.642829550000 0.334519380000 1.000000000000 H7 H 1.973077560000 1.481084570000 0.403779450000 1.000000000000 H8 H 1.584443640000 1.124053620000 0.555008060000 1.000000000000 H9 H 1.195588020000 0.766636630000 0.706004330000 1.000000000000 #END data_5a_opt-QR-14-5585-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2441 _cell_length_b 38.5532 _cell_length_c 11.673 _cell_angle_alpha 90.0 _cell_angle_beta 27.2013 _cell_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 0.908076300000 0.532216000000 0.323836360000 1.000000000000 C2 C 1.108279280000 0.531768080000 0.341468090000 1.000000000000 C3 C 0.539479920000 0.567875780000 0.682945020000 1.000000000000 C4 C 0.348628520000 0.585961650000 0.864683990000 1.000000000000 C5 C -0.060727880000 0.605902650000 1.042758400000 1.000000000000 C6 C -0.632337990000 0.642085230000 1.385385230000 1.000000000000 C7 C -0.832160490000 0.660698830000 1.572458030000 1.000000000000 C8 C -1.233078400000 0.680069990000 1.745437060000 1.000000000000 C9 C -1.804107430000 0.716122350000 2.087178140000 1.000000000000 C10 C -2.032622370000 0.718355190000 2.086519720000 1.000000000000 C11 C -1.851285020000 0.700825460000 1.909485830000 1.000000000000 C12 C -1.435330310000 0.680520450000 1.727406030000 1.000000000000 C13 C -0.864209700000 0.644381430000 1.384805660000 1.000000000000 C14 C -0.668446390000 0.626026940000 1.200217840000 1.000000000000 C15 C -0.263314140000 0.606354880000 1.024630920000 1.000000000000 C16 C 0.308144450000 0.570158860000 0.682339440000 1.000000000000 C17 C 0.514186110000 0.551110780000 0.491612000000 1.000000000000 N1 N 0.939158900000 0.548431470000 0.509665500000 1.000000000000 N2 N -0.243619290000 0.623340910000 1.218512100000 1.000000000000 N3 N -1.426607060000 0.698182820000 1.927733920000 1.000000000000 N4 N -1.257364370000 0.663390050000 1.554387640000 1.000000000000 N5 N -0.076069160000 0.588628180000 0.846311250000 1.000000000000 H1 H 1.074902310000 0.517447370000 0.176824520000 1.000000000000 H2 H 1.423628870000 0.516577060000 0.206421170000 1.000000000000 H3 H 0.510657750000 0.584946140000 0.871388900000 1.000000000000 H4 H -0.670565770000 0.659714880000 1.579429250000 1.000000000000 H5 H -1.951520120000 0.730240820000 2.229536050000 1.000000000000 H6 H -2.346346700000 0.733993370000 2.227546370000 1.000000000000 H7 H -2.006509010000 0.701399210000 1.898669550000 1.000000000000 H8 H -0.830240120000 0.627029590000 1.193376620000 1.000000000000 H9 H 0.345615130000 0.552533850000 0.488778750000 1.000000000000 #END data_5a_opt-QR-2-5410-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.5818 _cell_length_b 5.7768 _cell_length_c 6.2383 _cell_angle_alpha 132.3248 _cell_angle_beta 101.4124 _cell_angle_gamma 75.073 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 0.941065050000 0.703260720000 0.714744470000 1.000000000000 C2 C 0.940221000000 0.690499970000 0.936138050000 1.000000000000 C3 C 0.865981320000 0.418832650000 0.710832700000 1.000000000000 C4 C 0.827929670000 0.274866110000 0.704487860000 1.000000000000 C5 C 0.787797510000 0.132508520000 0.472537410000 1.000000000000 C6 C 0.713390820000 -0.140285520000 0.245509790000 1.000000000000 C7 C 0.674234280000 -0.288613420000 0.235535290000 1.000000000000 C8 C 0.635258450000 -0.427018760000 0.006864410000 1.000000000000 C9 C 0.561104960000 -0.699239740000 -0.220522650000 1.000000000000 C10 C 0.558280770000 -0.700042730000 -0.453185400000 1.000000000000 C11 C 0.595217000000 -0.559645730000 -0.451588960000 1.000000000000 C12 C 0.636144050000 -0.413928510000 -0.217031600000 1.000000000000 C13 C 0.710468490000 -0.141046550000 0.009551570000 1.000000000000 C14 C 0.749094550000 0.005312120000 0.017969750000 1.000000000000 C15 C 0.788679580000 0.145719740000 0.248212390000 1.000000000000 C16 C 0.863087330000 0.418076740000 0.475406480000 1.000000000000 C17 C 0.903114660000 0.569169820000 0.487869690000 1.000000000000 N1 N 0.905105010000 0.557272160000 0.937868590000 1.000000000000 N2 N 0.751079630000 -0.006832020000 0.468070200000 1.000000000000 N3 N 0.597142670000 -0.571622670000 -0.001676080000 1.000000000000 N4 N 0.672228210000 -0.276673260000 -0.214708370000 1.000000000000 N5 N 0.825982270000 0.287066230000 0.254458720000 1.000000000000 H1 H 0.972036050000 0.819734450000 0.732471800000 1.000000000000 H2 H 0.970747930000 0.798431420000 1.117033280000 1.000000000000 H3 H 0.828688550000 0.270537070000 0.875884390000 1.000000000000 H4 H 0.674930660000 -0.293124520000 0.406757510000 1.000000000000 H5 H 0.531374040000 -0.812125250000 -0.223421340000 1.000000000000 H6 H 0.526705010000 -0.812874390000 -0.626273430000 1.000000000000 H7 H 0.595362550000 -0.552128650000 -0.620355670000 1.000000000000 H8 H 0.748359000000 0.009742720000 -0.153339260000 1.000000000000 H9 H 0.901514710000 0.570376600000 0.313818320000 1.000000000000 #END data_5a_opt-QR-29-409-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.989 _cell_length_b 6.2353 _cell_length_c 18.9384 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.051281990000 0.841490700000 0.600054570000 1.000000000000 C2 C 0.046932780000 0.611332190000 0.598234300000 1.000000000000 C3 C -0.120828960000 0.610916500000 0.526239870000 1.000000000000 C4 C -0.208006650000 0.498547140000 0.488847970000 1.000000000000 C5 C -0.297541350000 0.611352890000 0.450366450000 1.000000000000 C6 C -0.465723220000 0.611821190000 0.378094480000 1.000000000000 C7 C -0.555370630000 0.499505130000 0.339553730000 1.000000000000 C8 C -0.642297000000 0.612375950000 0.302126590000 1.000000000000 C9 C -0.809909010000 0.613712240000 0.230010260000 1.000000000000 C10 C -0.813904950000 0.843890350000 0.228236670000 1.000000000000 C11 C -0.729196610000 0.957927400000 0.264646250000 1.000000000000 C12 C -0.637893090000 0.845247400000 0.304010760000 1.000000000000 C13 C -0.469869560000 0.845233370000 0.376295450000 1.000000000000 C14 C -0.381418610000 0.957453510000 0.414301960000 1.000000000000 C15 C -0.293111300000 0.844740310000 0.452276970000 1.000000000000 C16 C -0.124964800000 0.843826080000 0.524453640000 1.000000000000 C17 C -0.033327620000 0.956017830000 0.563742850000 1.000000000000 N1 N -0.033584080000 0.499811940000 0.563693970000 1.000000000000 N2 N -0.381697010000 0.500993690000 0.414202930000 1.000000000000 N3 N -0.729617060000 0.501742860000 0.264569560000 1.000000000000 N4 N -0.555151080000 0.955963470000 0.339610380000 1.000000000000 N5 N -0.207636900000 0.955010740000 0.488974650000 1.000000000000 H1 H 0.122041740000 0.919923150000 0.630393870000 1.000000000000 H2 H 0.114993100000 0.520851590000 0.627457780000 1.000000000000 H3 H -0.208114140000 0.324922200000 0.488878940000 1.000000000000 H4 H -0.555609550000 0.325876510000 0.339531200000 1.000000000000 H5 H -0.878028260000 0.523609700000 0.200723050000 1.000000000000 H6 H -0.884430890000 0.922710330000 0.197817000000 1.000000000000 H7 H -0.727086950000 1.131637660000 0.265477260000 1.000000000000 H8 H -0.381248810000 1.131066450000 0.414300110000 1.000000000000 H9 H -0.035133640000 1.129721030000 0.562888020000 1.000000000000 #END data_5a_opt-QR-1-707-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.8421 _cell_length_b 5.8139 _cell_length_c 16.0015 _cell_angle_alpha 60.14300000000001 _cell_angle_beta 54.1097 _cell_angle_gamma 71.0292 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 0.472980800000 0.517099790000 0.305292010000 1.000000000000 C2 C 0.691511200000 0.280492490000 0.306858330000 1.000000000000 C3 C 0.243100530000 0.012058930000 0.455356770000 1.000000000000 C4 C 0.122228490000 -0.239359020000 0.531425310000 1.000000000000 C5 C -0.230208450000 -0.269881450000 0.611778010000 1.000000000000 C6 C -0.680874310000 -0.538219950000 0.760629360000 1.000000000000 C7 C -0.808679450000 -0.793672720000 0.838887730000 1.000000000000 C8 C -1.154359180000 -0.820075520000 0.916940280000 1.000000000000 C9 C -1.604608810000 -1.086785940000 1.065292160000 1.000000000000 C10 C -1.845469830000 -0.863460740000 1.071078710000 1.000000000000 C11 C -1.732719140000 -0.614226370000 0.997256510000 1.000000000000 C12 C -1.375305910000 -0.580568310000 0.915316070000 1.000000000000 C13 C -0.925283490000 -0.311907470000 0.766615960000 1.000000000000 C14 C -0.800656460000 -0.058479290000 0.689417340000 1.000000000000 C15 C -0.451553840000 -0.029804870000 0.610141320000 1.000000000000 C16 C -0.000730110000 0.237929940000 0.461301380000 1.000000000000 C17 C 0.132184610000 0.496255780000 0.381288820000 1.000000000000 N1 N 0.587555510000 0.040532110000 0.377047990000 1.000000000000 N2 N -0.345187230000 -0.514558410000 0.685181740000 1.000000000000 N3 N -1.277602340000 -1.070095340000 0.993116030000 1.000000000000 N4 N -1.264365620000 -0.337730740000 0.843188930000 1.000000000000 N5 N -0.333057390000 0.216840060000 0.535581490000 1.000000000000 H1 H 0.583880360000 0.708420910000 0.243392590000 1.000000000000 H2 H 0.964049020000 0.298909440000 0.245734500000 1.000000000000 H3 H 0.295690490000 -0.412727420000 0.529807320000 1.000000000000 H4 H -0.635571560000 -0.967251240000 0.837394530000 1.000000000000 H5 H -1.696984600000 -1.285626520000 1.124702720000 1.000000000000 H6 H -2.113378970000 -0.897698460000 1.134292520000 1.000000000000 H7 H -1.900812260000 -0.437565610000 0.997061400000 1.000000000000 H8 H -0.973918540000 0.114975970000 0.690972890000 1.000000000000 H9 H -0.046472100000 0.666639090000 0.384604260000 1.000000000000 #END data_5a_opt-QR-14-5956-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2384 _cell_length_b 10.1719 _cell_length_c 21.2001 _cell_angle_alpha 90.0 _cell_angle_beta 106.8098 _cell_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 0.543119540000 0.685510430000 0.739378160000 1.000000000000 C2 C 0.311938580000 0.689659400000 0.738286340000 1.000000000000 C3 C 0.236748770000 0.861806650000 0.665352280000 1.000000000000 C4 C 0.085939840000 0.951109360000 0.627817470000 1.000000000000 C5 C 0.158345760000 1.043113490000 0.588454160000 1.000000000000 C6 C 0.083771020000 1.215659000000 0.515247150000 1.000000000000 C7 C -0.068146870000 1.307527710000 0.476564680000 1.000000000000 C8 C 0.005446440000 1.396825040000 0.438297550000 1.000000000000 C9 C -0.068114870000 1.568796010000 0.365236220000 1.000000000000 C10 C 0.159368240000 1.573153530000 0.362692360000 1.000000000000 C11 C 0.310798440000 1.486414290000 0.399204020000 1.000000000000 C12 C 0.239406460000 1.392590980000 0.439446140000 1.000000000000 C13 C 0.314453410000 1.220212220000 0.512670760000 1.000000000000 C14 C 0.465724970000 1.129598950000 0.550811610000 1.000000000000 C15 C 0.392859610000 1.038863720000 0.589635260000 1.000000000000 C16 C 0.466908610000 0.866324110000 0.662770410000 1.000000000000 C17 C 0.619494710000 0.772435820000 0.702209720000 1.000000000000 N1 N 0.164968830000 0.772156610000 0.703653680000 1.000000000000 N2 N 0.010866190000 1.129307790000 0.552185870000 1.000000000000 N3 N -0.143770930000 1.486267580000 0.400607250000 1.000000000000 N4 N 0.386670920000 1.307837480000 0.475136960000 1.000000000000 N5 N 0.540824280000 0.951307380000 0.626457110000 1.000000000000 H1 H 0.652777140000 0.612959450000 0.769861370000 1.000000000000 H2 H 0.252157330000 0.619728530000 0.768190460000 1.000000000000 H3 H -0.086997580000 0.950989610000 0.628403330000 1.000000000000 H4 H -0.241144980000 1.307542950000 0.477109610000 1.000000000000 H5 H -0.188309540000 1.638583830000 0.335842230000 1.000000000000 H6 H 0.206310100000 1.645625340000 0.331633430000 1.000000000000 H7 H 0.484698270000 1.484416000000 0.399484460000 1.000000000000 H8 H 0.638691790000 1.129635170000 0.550239660000 1.000000000000 H9 H 0.791652620000 0.774498670000 0.700786760000 1.000000000000 #END data_5a_opt-QR-9-746-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2371 _cell_length_b 10.5692 _cell_length_c 23.4447 _cell_angle_alpha 90.0 _cell_angle_beta 123.11210000000001 _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 0.545235450000 0.693620670000 0.143362800000 1.000000000000 C2 C 0.311753720000 0.697675970000 0.141726780000 1.000000000000 C3 C 0.161345300000 0.867900130000 0.069328230000 1.000000000000 C4 C -0.028688810000 0.956168860000 0.031823720000 1.000000000000 C5 C 0.003705950000 1.047174850000 -0.006979830000 1.000000000000 C6 C -0.146423830000 1.217758280000 -0.079664580000 1.000000000000 C7 C -0.338764070000 1.308580830000 -0.118315810000 1.000000000000 C8 C -0.304116950000 1.396912010000 -0.156051020000 1.000000000000 C9 C -0.453013550000 1.566962570000 -0.228573600000 1.000000000000 C10 C -0.226994060000 1.571318600000 -0.230553480000 1.000000000000 C11 C -0.037333080000 1.485578130000 -0.194039500000 1.000000000000 C12 C -0.067797790000 1.392768020000 -0.154364020000 1.000000000000 C13 C 0.082767060000 1.222320120000 -0.081674720000 1.000000000000 C14 C 0.273939210000 1.132739080000 -0.043551550000 1.000000000000 C15 C 0.240583990000 1.042999020000 -0.005264530000 1.000000000000 C16 C 0.390034780000 0.872399640000 0.067327110000 1.000000000000 C17 C 0.583849610000 0.779595070000 0.106738870000 1.000000000000 N1 N 0.128510050000 0.779218480000 0.107086400000 1.000000000000 N2 N -0.181775750000 1.132374690000 -0.043251880000 1.000000000000 N3 N -0.492750350000 1.485342690000 -0.193721850000 1.000000000000 N4 N 0.116861600000 1.308993620000 -0.118660330000 1.000000000000 N5 N 0.427090730000 0.956448550000 0.031547710000 1.000000000000 H1 H 0.686722670000 0.621890510000 0.173808810000 1.000000000000 H2 H 0.282345560000 0.628516050000 0.171193080000 1.000000000000 H3 H -0.201926880000 0.956035740000 0.031996010000 1.000000000000 H4 H -0.512091770000 1.308573600000 -0.118193290000 1.000000000000 H5 H -0.603937430000 1.635952630000 -0.257948580000 1.000000000000 H6 H -0.211709190000 1.642995030000 -0.261209960000 1.000000000000 H7 H 0.137733730000 1.483632370000 -0.193356300000 1.000000000000 H8 H 0.447196110000 1.132827250000 -0.043702720000 1.000000000000 H9 H 0.755415690000 0.781669890000 0.105722480000 1.000000000000 #END data_5a_opt-QR-14-3644-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2419 _cell_length_b 19.9556 _cell_length_c 10.5284 _cell_angle_alpha 90.0 _cell_angle_beta 101.1153 _cell_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 0.190907500000 0.266433830000 0.188441380000 1.000000000000 C2 C -0.036375330000 0.265748180000 0.196076490000 1.000000000000 C3 C 0.017897940000 0.337884500000 0.368844780000 1.000000000000 C4 C -0.065351940000 0.374126630000 0.460156100000 1.000000000000 C5 C 0.075900740000 0.413925460000 0.550794480000 1.000000000000 C6 C 0.131148670000 0.486342610000 0.723930130000 1.000000000000 C7 C 0.048777020000 0.523728880000 0.817833570000 1.000000000000 C8 C 0.189213500000 0.562461200000 0.905773240000 1.000000000000 C9 C 0.245140050000 0.634729160000 1.078321240000 1.000000000000 C10 C 0.475126950000 0.639014270000 1.079230970000 1.000000000000 C11 C 0.560871090000 0.603781880000 0.990466600000 1.000000000000 C12 C 0.419162970000 0.563117130000 0.898001170000 1.000000000000 C13 C 0.364408730000 0.490684830000 0.725012290000 1.000000000000 C14 C 0.447093250000 0.453832970000 0.632369040000 1.000000000000 C15 C 0.306335660000 0.414552710000 0.542992430000 1.000000000000 C16 C 0.250640240000 0.342214180000 0.369863510000 1.000000000000 C17 C 0.332240530000 0.304079370000 0.273963840000 1.000000000000 N1 N -0.120931590000 0.299152580000 0.280533140000 1.000000000000 N2 N -0.006342150000 0.448947390000 0.638956120000 1.000000000000 N3 N 0.107745430000 0.598881050000 0.997191920000 1.000000000000 N4 N 0.502228880000 0.528654990000 0.811270280000 1.000000000000 N5 N 0.388049810000 0.378985340000 0.453469320000 1.000000000000 H1 H 0.245739080000 0.236885320000 0.114455570000 1.000000000000 H2 H -0.148446420000 0.235483690000 0.127257940000 1.000000000000 H3 H -0.237828580000 0.372205840000 0.462659260000 1.000000000000 H4 H -0.123648200000 0.521861130000 0.820466540000 1.000000000000 H5 H 0.177826650000 0.663094840000 1.149727190000 1.000000000000 H6 H 0.576427130000 0.670347120000 1.150784250000 1.000000000000 H7 H 0.732719410000 0.604833320000 0.985847500000 1.000000000000 H8 H 0.619532340000 0.455722950000 0.629796200000 1.000000000000 H9 H 0.505404390000 0.306819550000 0.273414010000 1.000000000000 #END data_5a_opt-QR-2-7550-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9893 _cell_length_b 8.3938 _cell_length_c 6.2462 _cell_angle_alpha 75.7197 _cell_angle_beta 110.6885 _cell_angle_gamma 120.037 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 0.875094440000 0.985887740000 0.935252330000 1.000000000000 C2 C 0.874962430000 0.974018530000 0.709625790000 1.000000000000 C3 C 0.728507000000 0.688675280000 0.679757150000 1.000000000000 C4 C 0.654164370000 0.538207300000 0.554658160000 1.000000000000 C5 C 0.574171180000 0.388128740000 0.649097590000 1.000000000000 C6 C 0.427188120000 0.102079390000 0.619882960000 1.000000000000 C7 C 0.350569640000 -0.052675600000 0.494324510000 1.000000000000 C8 C 0.272745040000 -0.198346050000 0.589191610000 1.000000000000 C9 C 0.126105330000 -0.483507770000 0.560846730000 1.000000000000 C10 C 0.118982020000 -0.485735840000 0.785005190000 1.000000000000 C11 C 0.191261340000 -0.339431700000 0.911423520000 1.000000000000 C12 C 0.272978800000 -0.186244770000 0.817521830000 1.000000000000 C13 C 0.419905000000 0.099566960000 0.847235960000 1.000000000000 C14 C 0.495468700000 0.252260100000 0.972497580000 1.000000000000 C15 C 0.574419800000 0.400265960000 0.877953140000 1.000000000000 C16 C 0.721266380000 0.686232090000 0.906622000000 1.000000000000 C17 C 0.799443300000 0.844259320000 1.032290980000 1.000000000000 N1 N 0.806402240000 0.834879600000 0.586506420000 1.000000000000 N2 N 0.502348700000 0.242828310000 0.526404800000 1.000000000000 N3 N 0.198114420000 -0.349063960000 0.465643810000 1.000000000000 N4 N 0.343618670000 -0.043322650000 0.940377380000 1.000000000000 N5 N 0.647351600000 0.547791640000 1.000760460000 1.000000000000 H1 H 0.935628010000 1.107829020000 1.024277800000 1.000000000000 H2 H 0.935791330000 1.087985280000 0.633185260000 1.000000000000 H3 H 0.656903410000 0.534696060000 0.385059170000 1.000000000000 H4 H 0.353163780000 -0.056449840000 0.324701610000 1.000000000000 H5 H 0.067975710000 -0.601157940000 0.460772370000 1.000000000000 H6 H 0.055972680000 -0.604248580000 0.849480850000 1.000000000000 H7 H 0.190290270000 -0.332411960000 1.081412140000 1.000000000000 H8 H 0.492816960000 0.255929180000 1.142093930000 1.000000000000 H9 H 0.795071380000 0.844582750000 1.201634110000 1.000000000000 #END data_5a_opt-QR-14-2948-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2451 _cell_length_b 37.4038 _cell_length_c 6.9644 _cell_angle_alpha 90.0 _cell_angle_beta 127.76140000000001 _cell_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 0.917686760000 0.468724050000 0.174644700000 1.000000000000 C2 C 0.687362220000 0.466056160000 0.173338530000 1.000000000000 C3 C 0.457946330000 0.430117220000 -0.164075450000 1.000000000000 C4 C 0.229383350000 0.410600610000 -0.335781990000 1.000000000000 C5 C 0.217157840000 0.392252930000 -0.519485930000 1.000000000000 C6 C -0.011925940000 0.356190260000 -0.857736340000 1.000000000000 C7 C -0.243837540000 0.336095090000 -1.034507910000 1.000000000000 C8 C -0.252444350000 0.318277660000 -1.212952950000 1.000000000000 C9 C -0.479912600000 0.282294230000 -1.550106200000 1.000000000000 C10 C -0.260888880000 0.283171500000 -1.565528620000 1.000000000000 C11 C -0.034101030000 0.302211870000 -1.398869140000 1.000000000000 C12 C -0.019334310000 0.320997580000 -1.211540510000 1.000000000000 C13 C 0.209975350000 0.357074860000 -0.873616170000 1.000000000000 C14 C 0.440138040000 0.376902710000 -0.699323900000 1.000000000000 C15 C 0.450760540000 0.394997050000 -0.518104290000 1.000000000000 C16 C 0.679403290000 0.431010800000 -0.179861740000 1.000000000000 C17 C 0.913881310000 0.451471880000 0.000826550000 1.000000000000 N1 N 0.468698580000 0.447965620000 0.014949580000 1.000000000000 N2 N -0.005300330000 0.373362820000 -0.685195830000 1.000000000000 N3 N -0.479449160000 0.298687930000 -1.384981080000 1.000000000000 N4 N 0.201530080000 0.339612510000 -1.048723120000 1.000000000000 N5 N 0.674947880000 0.414149310000 -0.349733510000 1.000000000000 H1 H 1.090797990000 0.484462860000 0.314512050000 1.000000000000 H2 H 0.692050000000 0.479949690000 0.313125590000 1.000000000000 H3 H 0.059960100000 0.409290690000 -0.330384470000 1.000000000000 H4 H -0.413440190000 0.334760370000 -1.029368460000 1.000000000000 H5 H -0.660745180000 0.266988150000 -1.684230580000 1.000000000000 H6 H -0.280326070000 0.268592680000 -1.709955260000 1.000000000000 H7 H 0.138186590000 0.303954360000 -1.400140100000 1.000000000000 H8 H 0.609636270000 0.378231010000 -0.704587110000 1.000000000000 H9 H 1.080784940000 0.452372420000 -0.008390530000 1.000000000000 #END data_5a_opt-QR-14-3290-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.699 _cell_length_b 21.707 _cell_length_c 10.5278 _cell_angle_alpha 90.0 _cell_angle_beta 144.3796 _cell_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 0.452090870000 0.259207230000 0.785436600000 1.000000000000 C2 C 0.687265700000 0.259995460000 1.013393500000 1.000000000000 C3 C 0.812157780000 0.332389270000 0.963168790000 1.000000000000 C4 C 0.990090140000 0.369478080000 1.048801590000 1.000000000000 C5 C 0.942819170000 0.408677990000 0.909410430000 1.000000000000 C6 C 1.067119680000 0.481358390000 0.858194380000 1.000000000000 C7 C 1.246854490000 0.519591880000 0.943022850000 1.000000000000 C8 C 1.197564530000 0.557717930000 0.804370960000 1.000000000000 C9 C 1.320548970000 0.630221040000 0.752462200000 1.000000000000 C10 C 1.091498800000 0.633028780000 0.521975890000 1.000000000000 C11 C 0.913745400000 0.596947350000 0.433916080000 1.000000000000 C12 C 0.959572870000 0.556874360000 0.573720390000 1.000000000000 C13 C 0.834958960000 0.484215330000 0.624427210000 1.000000000000 C14 C 0.656235530000 0.446514120000 0.539337970000 1.000000000000 C15 C 0.704324610000 0.407826040000 0.678257680000 1.000000000000 C16 C 0.580495610000 0.335242470000 0.729921290000 1.000000000000 C17 C 0.399440170000 0.296250840000 0.645822370000 1.000000000000 N1 N 0.859425330000 0.294235130000 1.100183070000 1.000000000000 N2 N 1.116479980000 0.444545220000 0.993942390000 1.000000000000 N3 N 1.373831760000 0.594961130000 0.888235590000 1.000000000000 N4 N 0.786602030000 0.521590180000 0.488382270000 1.000000000000 N5 N 0.529783230000 0.371429510000 0.594196340000 1.000000000000 H1 H 0.320508930000 0.229046750000 0.728678570000 1.000000000000 H2 H 0.727952690000 0.230197110000 1.124067720000 1.000000000000 H3 H 1.165167390000 0.368679620000 1.221720800000 1.000000000000 H4 H 1.421999500000 0.518833300000 1.115898510000 1.000000000000 H5 H 1.461886680000 0.659247160000 0.821651010000 1.000000000000 H6 H 1.064381180000 0.663947770000 0.422175580000 1.000000000000 H7 H 0.737087490000 0.596887280000 0.261553810000 1.000000000000 H8 H 0.481118230000 0.447276100000 0.366441890000 1.000000000000 H9 H 0.225696570000 0.297868840000 0.472262350000 1.000000000000 #END data_5a_opt-QR-14-6975-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2762 _cell_length_b 6.2361 _cell_length_c 16.7544 _cell_angle_alpha 90.0 _cell_angle_beta 98.9467 _cell_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 0.623897960000 0.789500760000 0.050362310000 1.000000000000 C2 C 0.625457170000 0.559360690000 0.047249110000 1.000000000000 C3 C 0.773373070000 0.556558020000 -0.021163690000 1.000000000000 C4 C 0.849128480000 0.442967420000 -0.057366880000 1.000000000000 C5 C 0.929229060000 0.554437770000 -0.093187720000 1.000000000000 C6 C 1.077667240000 0.552473350000 -0.161693170000 1.000000000000 C7 C 1.155737160000 0.438930920000 -0.198890730000 1.000000000000 C8 C 1.233638350000 0.550485070000 -0.233608490000 1.000000000000 C9 C 1.381709980000 0.549403520000 -0.301847950000 1.000000000000 C10 C 1.387505690000 0.779439970000 -0.302093640000 1.000000000000 C11 C 1.313831620000 0.894658190000 -0.266933380000 1.000000000000 C12 C 1.231984840000 0.783335960000 -0.230429700000 1.000000000000 C13 C 1.083580420000 0.785736370000 -0.162023660000 1.000000000000 C14 C 1.006586160000 0.899188420000 -0.125326590000 1.000000000000 C15 C 0.927544360000 0.787791800000 -0.090015770000 1.000000000000 C16 C 0.779251200000 0.789302750000 -0.021484960000 1.000000000000 C17 C 0.699595030000 0.902773050000 0.016567510000 1.000000000000 N1 N 0.695381350000 0.446730010000 0.013759080000 1.000000000000 N2 N 1.002443100000 0.442896240000 -0.128116820000 1.000000000000 N3 N 1.309677860000 0.438633320000 -0.269800010000 1.000000000000 N4 N 1.159956260000 0.895216930000 -0.196103370000 1.000000000000 N5 N 0.853206420000 0.899252740000 -0.054529410000 1.000000000000 H1 H 0.562297410000 0.868928530000 0.079708700000 1.000000000000 H2 H 0.564573790000 0.469904110000 0.074452510000 1.000000000000 H3 H 0.847437900000 0.269417910000 -0.058451660000 1.000000000000 H4 H 1.154164020000 0.265359350000 -0.200036090000 1.000000000000 H5 H 1.440998430000 0.458360870000 -0.330127770000 1.000000000000 H6 H 1.450676840000 0.857207570000 -0.330331350000 1.000000000000 H7 H 1.313738690000 1.068299280000 -0.264996510000 1.000000000000 H8 H 1.008206570000 1.072731450000 -0.124205590000 1.000000000000 H9 H 0.702964510000 1.076373790000 0.016872290000 1.000000000000 #END data_5a_opt-QR-9-1141-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2266 _cell_length_b 8.5678 _cell_length_c 28.521 _cell_angle_alpha 90.0 _cell_angle_beta 123.05079999999998 _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 0.370388010000 0.931991560000 0.701209140000 1.000000000000 C2 C 0.144464520000 0.936235590000 0.703030660000 1.000000000000 C3 C 0.327532500000 1.107809070000 0.776657010000 1.000000000000 C4 C 0.310196220000 1.196856090000 0.814869310000 1.000000000000 C5 C 0.521164120000 1.288618580000 0.854192970000 1.000000000000 C6 C 0.705499760000 1.460826060000 0.927981320000 1.000000000000 C7 C 0.690997340000 1.552603010000 0.967295610000 1.000000000000 C8 C 0.899144060000 1.641792220000 1.005460520000 1.000000000000 C9 C 1.083748950000 1.813610570000 1.079005820000 1.000000000000 C10 C 1.318771490000 1.817896920000 1.080819050000 1.000000000000 C11 C 1.340495000000 1.731201510000 1.043704570000 1.000000000000 C12 C 1.127699750000 1.637400160000 1.003599290000 1.000000000000 C13 C 0.943968670000 1.465147010000 0.929875920000 1.000000000000 C14 C 0.959736640000 1.374641000000 0.891102550000 1.000000000000 C15 C 0.750203190000 1.284146120000 0.852324380000 1.000000000000 C16 C 0.565440430000 1.112138780000 0.778537680000 1.000000000000 C17 C 0.577653600000 1.018563380000 0.738360780000 1.000000000000 N1 N 0.120757450000 1.018534320000 0.738337600000 1.000000000000 N2 N 0.502576250000 1.374737080000 0.891080410000 1.000000000000 N3 N 0.883738850000 1.731235340000 1.043738420000 1.000000000000 N4 N 1.148221890000 1.552611380000 0.967335570000 1.000000000000 N5 N 0.767285890000 1.196735470000 0.814859080000 1.000000000000 H1 H 0.371583270000 0.859702320000 0.670162780000 1.000000000000 H2 H -0.020620470000 0.866595120000 0.673145030000 1.000000000000 H3 H 0.136292990000 1.196762220000 0.814857620000 1.000000000000 H4 H 0.517253250000 1.552605540000 0.967337640000 1.000000000000 H5 H 1.067957020000 1.883352860000 1.108867650000 1.000000000000 H6 H 1.474920020000 1.890389910000 1.111802300000 1.000000000000 H7 H 1.512201060000 1.729235070000 1.042806090000 1.000000000000 H8 H 1.133533020000 1.374683400000 0.891081280000 1.000000000000 H9 H 0.753717190000 1.020639250000 0.739205920000 1.000000000000 #END data_5a_opt-QR-33-1989-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3668 _cell_length_b 6.236 _cell_length_c 24.4258 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.434378800000 0.692176200000 0.890886750000 1.000000000000 C2 C 0.438552520000 0.462038580000 0.888952390000 1.000000000000 C3 C 0.606706200000 0.461638000000 0.814822890000 1.000000000000 C4 C 0.694026070000 0.349256990000 0.776304440000 1.000000000000 C5 C 0.783945380000 0.462065490000 0.736747220000 1.000000000000 C6 C 0.952759500000 0.462547990000 0.662448110000 1.000000000000 C7 C 1.042743080000 0.350234090000 0.622820740000 1.000000000000 C8 C 1.130205250000 0.463076020000 0.584423170000 1.000000000000 C9 C 1.298635550000 0.464417950000 0.510373630000 1.000000000000 C10 C 1.302845510000 0.694587120000 0.508646120000 1.000000000000 C11 C 1.217824790000 0.808614640000 0.546069510000 1.000000000000 C12 C 1.125862040000 0.695936500000 0.586410420000 1.000000000000 C13 C 0.957031130000 0.695926150000 0.660636540000 1.000000000000 C14 C 0.868285960000 0.808137730000 0.699726120000 1.000000000000 C15 C 0.779563920000 0.695412400000 0.738732900000 1.000000000000 C16 C 0.610969090000 0.694486130000 0.813022120000 1.000000000000 C17 C 0.519250290000 0.806680770000 0.853519710000 1.000000000000 N1 N 0.519205680000 0.350525060000 0.853365510000 1.000000000000 N2 N 0.868390520000 0.351706590000 0.699559320000 1.000000000000 N3 N 1.217862340000 0.352467850000 0.545843770000 1.000000000000 N4 N 1.042757860000 0.806657840000 0.622965170000 1.000000000000 N5 N 0.693876570000 0.805698300000 0.776502580000 1.000000000000 H1 H 0.363526350000 0.770602760000 0.922170560000 1.000000000000 H2 H 0.370275240000 0.371571960000 0.919007040000 1.000000000000 H3 H 0.693899760000 0.175657200000 0.776235180000 1.000000000000 H4 H 1.042744340000 0.176628790000 0.622698820000 1.000000000000 H5 H 1.367011130000 0.374355500000 0.480262300000 1.000000000000 H6 H 1.373900160000 0.773391260000 0.477480920000 1.000000000000 H7 H 1.215947040000 0.982286220000 0.547030480000 1.000000000000 H8 H 0.868347970000 0.981726840000 0.699816180000 1.000000000000 H9 H 0.521286690000 0.980370110000 0.852745040000 1.000000000000 #END data_5a_opt-QR-14-1102-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.4192 _cell_length_b 6.2355 _cell_length_c 16.5284 _cell_angle_alpha 90.0 _cell_angle_beta 98.229 _cell_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 0.878706090000 0.449576870000 0.450497220000 1.000000000000 C2 C 0.873044890000 0.219499120000 0.450260790000 1.000000000000 C3 C 0.725028620000 0.219164300000 0.518791570000 1.000000000000 C4 C 0.647217760000 0.106849390000 0.553421670000 1.000000000000 C5 C 0.569063110000 0.219660210000 0.590963970000 1.000000000000 C6 C 0.420543630000 0.220215760000 0.659604670000 1.000000000000 C7 C 0.340420150000 0.107988430000 0.695220810000 1.000000000000 C8 C 0.264477080000 0.220848630000 0.731654300000 1.000000000000 C9 C 0.116338400000 0.222283910000 0.800047190000 1.000000000000 C10 C 0.114647910000 0.452384210000 0.803652730000 1.000000000000 C11 C 0.190400060000 0.566347480000 0.770109200000 1.000000000000 C12 C 0.270287650000 0.453639610000 0.731895500000 1.000000000000 C13 C 0.418787360000 0.453540120000 0.663357280000 1.000000000000 C14 C 0.497834650000 0.565682280000 0.628223760000 1.000000000000 C15 C 0.574917630000 0.452959230000 0.591199620000 1.000000000000 C16 C 0.723288060000 0.451976050000 0.522519280000 1.000000000000 C17 C 0.804991190000 0.564088730000 0.486058080000 1.000000000000 N1 N 0.801093110000 0.108066210000 0.482189160000 1.000000000000 N2 N 0.493835110000 0.109379350000 0.624332640000 1.000000000000 N3 N 0.186412980000 0.110302090000 0.766310430000 1.000000000000 N4 N 0.344333320000 0.564287900000 0.699121440000 1.000000000000 N5 N 0.651257950000 0.563148900000 0.557262690000 1.000000000000 H1 H 0.941754260000 0.527952000000 0.422255730000 1.000000000000 H2 H 0.932357450000 0.129020400000 0.421677450000 1.000000000000 H3 H 0.645802890000 -0.066705470000 0.551972940000 1.000000000000 H4 H 0.338901090000 -0.065573280000 0.693837600000 1.000000000000 H5 H 0.055417860000 0.132250080000 0.827051160000 1.000000000000 H6 H 0.052839580000 0.531212200000 0.833101470000 1.000000000000 H7 H 0.193594760000 0.739974650000 0.770704430000 1.000000000000 H8 H 0.499309210000 0.739232570000 0.629642050000 1.000000000000 H9 H 0.804719610000 0.737726080000 0.488268110000 1.000000000000 #END data_5a_opt-QR-4-3113-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2364 _cell_length_b 23.2752 _cell_length_c 5.0208 _cell_angle_alpha 90.0 _cell_angle_beta 61.2073 _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 0.594460460000 0.840746060000 0.161818930000 1.000000000000 C2 C 0.365963790000 0.837584610000 0.158021310000 1.000000000000 C3 C 0.502260950000 0.764235580000 -0.189850400000 1.000000000000 C4 C 0.459978190000 0.725505430000 -0.368064140000 1.000000000000 C5 C 0.646673890000 0.686933440000 -0.556237950000 1.000000000000 C6 C 0.784161580000 0.613324170000 -0.904831840000 1.000000000000 C7 C 0.743965440000 0.573448520000 -1.088185350000 1.000000000000 C8 C 0.928566930000 0.535976680000 -1.270860850000 1.000000000000 C9 C 1.066444670000 0.462540610000 -1.618260670000 1.000000000000 C10 C 1.301753000000 0.462046940000 -1.631648080000 1.000000000000 C11 C 1.347775460000 0.499763270000 -1.458706640000 1.000000000000 C12 C 1.159752040000 0.539201410000 -1.266945320000 1.000000000000 C13 C 1.022853590000 0.612813070000 -0.918724960000 1.000000000000 C14 C 1.063952780000 0.652158160000 -0.737902940000 1.000000000000 C15 C 0.878365970000 0.690195910000 -0.552311340000 1.000000000000 C16 C 0.740424570000 0.763725850000 -0.203664850000 1.000000000000 C17 C 0.778853700000 0.804382780000 -0.016162220000 1.000000000000 N1 N 0.319145390000 0.801761310000 -0.006474140000 1.000000000000 N2 N 0.603965400000 0.649481130000 -0.728183710000 1.000000000000 N3 N 0.888130170000 0.497109610000 -1.449313610000 1.000000000000 N4 N 1.204015550000 0.576069110000 -1.097990940000 1.000000000000 N5 N 0.919911700000 0.728201340000 -0.377610520000 1.000000000000 H1 H 0.615846750000 0.872101700000 0.306882080000 1.000000000000 H2 H 0.219277190000 0.866854350000 0.301153010000 1.000000000000 H3 H 0.285027140000 0.724543940000 -0.364415870000 1.000000000000 H4 H 0.569107790000 0.572431310000 -1.084791760000 1.000000000000 H5 H 1.031108330000 0.432206770000 -1.757455560000 1.000000000000 H6 H 1.438675750000 0.431529900000 -1.779589900000 1.000000000000 H7 H 1.521110230000 0.501606460000 -1.458109470000 1.000000000000 H8 H 1.238842760000 0.653142450000 -0.741423250000 1.000000000000 H9 H 0.955459690000 0.804511670000 -0.023772230000 1.000000000000 #END data_5a_opt-QR-14-5443-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.5079 _cell_length_b 6.2359 _cell_length_c 27.1147 _cell_angle_alpha 90.0 _cell_angle_beta 117.9421 _cell_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 0.094181610000 0.612771260000 0.440977530000 1.000000000000 C2 C 0.095736060000 0.382596320000 0.439156150000 1.000000000000 C3 C 0.156016150000 0.381705760000 0.365119120000 1.000000000000 C4 C 0.187329290000 0.269078010000 0.326689290000 1.000000000000 C5 C 0.219594700000 0.381640960000 0.287140080000 1.000000000000 C6 C 0.280249770000 0.381627520000 0.212911660000 1.000000000000 C7 C 0.312632990000 0.269068880000 0.173396910000 1.000000000000 C8 C 0.344118500000 0.381662720000 0.135003400000 1.000000000000 C9 C 0.404759230000 0.382540430000 0.061034640000 1.000000000000 C10 C 0.406259450000 0.612663310000 0.059209140000 1.000000000000 C11 C 0.375630210000 0.726973290000 0.096521360000 1.000000000000 C12 C 0.342476900000 0.614530960000 0.136867680000 1.000000000000 C13 C 0.281686960000 0.615006750000 0.210999400000 1.000000000000 C14 C 0.249775400000 0.727456130000 0.250004020000 1.000000000000 C15 C 0.217898130000 0.615033130000 0.288997180000 1.000000000000 C16 C 0.157448930000 0.614569740000 0.363210550000 1.000000000000 C17 C 0.124577660000 0.727029700000 0.403603380000 1.000000000000 N1 N 0.124682100000 0.270838670000 0.403668090000 1.000000000000 N2 N 0.249981350000 0.271043090000 0.250053110000 1.000000000000 N3 N 0.375701020000 0.270822490000 0.096499670000 1.000000000000 N4 N 0.312497020000 0.725495070000 0.173333950000 1.000000000000 N5 N 0.187118770000 0.725503210000 0.326688430000 1.000000000000 H1 H 0.068838000000 0.691360250000 0.472202160000 1.000000000000 H2 H 0.071289330000 0.292305520000 0.469228830000 1.000000000000 H3 H 0.187257420000 0.095464930000 0.326708460000 1.000000000000 H4 H 0.312614120000 0.095464440000 0.173353670000 1.000000000000 H5 H 0.429388550000 0.292235930000 0.031019100000 1.000000000000 H6 H 0.431902990000 0.691288720000 0.028043970000 1.000000000000 H7 H 0.375018200000 0.900636380000 0.097417600000 1.000000000000 H8 H 0.249809810000 0.901069220000 0.250004490000 1.000000000000 H9 H 0.125345780000 0.900710010000 0.402741210000 1.000000000000 #END data_5a_opt-QR-14-6278-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.7009 _cell_length_b 48.5619 _cell_length_c 4.8925 _cell_angle_alpha 90.0 _cell_angle_beta 146.5247 _cell_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 0.681989330000 0.470918740000 0.821599920000 1.000000000000 C2 C 0.910842710000 0.469692880000 1.047080980000 1.000000000000 C3 C 0.774993720000 0.432774010000 0.570801180000 1.000000000000 C4 C 0.817622610000 0.413451540000 0.439227920000 1.000000000000 C5 C 0.630935170000 0.393887240000 0.067939710000 1.000000000000 C6 C 0.493686040000 0.356882460000 -0.410999880000 1.000000000000 C7 C 0.534088110000 0.337014560000 -0.550250840000 1.000000000000 C8 C 0.349375590000 0.318024950000 -0.914523440000 1.000000000000 C9 C 0.211545860000 0.281146110000 -1.393342900000 1.000000000000 C10 C -0.024105790000 0.280547680000 -1.642567430000 1.000000000000 C11 C -0.070287320000 0.299318270000 -1.519215180000 1.000000000000 C12 C 0.117914680000 0.319277370000 -1.142382460000 1.000000000000 C13 C 0.254731120000 0.356246170000 -0.663763710000 1.000000000000 C14 C 0.213414340000 0.375849660000 -0.527978140000 1.000000000000 C15 C 0.399017800000 0.395147040000 -0.160288290000 1.000000000000 C16 C 0.536566460000 0.432145020000 0.318631080000 1.000000000000 C17 C 0.497693600000 0.452445160000 0.462919740000 1.000000000000 N1 N 0.957985790000 0.451835620000 0.933407350000 1.000000000000 N2 N 0.673876040000 0.375237050000 -0.057575040000 1.000000000000 N3 N 0.389946160000 0.298680960000 -1.048990880000 1.000000000000 N4 N 0.073542530000 0.337616130000 -1.020943350000 1.000000000000 N5 N 0.357187700000 0.414083500000 -0.031067920000 1.000000000000 H1 H 0.660280070000 0.486593940000 0.941541920000 1.000000000000 H2 H 1.057457060000 0.484558190000 1.333935690000 1.000000000000 H3 H 0.992900110000 0.413223620000 0.618565030000 1.000000000000 H4 H 0.709269390000 0.336757500000 -0.371267610000 1.000000000000 H5 H 0.247052770000 0.266043590000 -1.494227960000 1.000000000000 H6 H -0.161205760000 0.265116500000 -1.925266400000 1.000000000000 H7 H -0.244016850000 0.300001650000 -1.692988210000 1.000000000000 H8 H 0.038195320000 0.376095900000 -0.707155170000 1.000000000000 H9 H 0.320786330000 0.452261570000 0.278016780000 1.000000000000 #END data_5a_opt-QR-14-1271-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2334 _cell_length_b 21.333 _cell_length_c 10.7505 _cell_angle_alpha 90.0 _cell_angle_beta 115.43940000000002 _cell_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 0.313328280000 0.758868100000 0.329447460000 1.000000000000 C2 C 0.543214710000 0.762248880000 0.329094130000 1.000000000000 C3 C 0.415824770000 0.834372520000 0.153927280000 1.000000000000 C4 C 0.463274930000 0.872578240000 0.064961180000 1.000000000000 C5 C 0.280801310000 0.910350260000 -0.030557340000 1.000000000000 C6 C 0.152246220000 0.982725260000 -0.206111310000 1.000000000000 C7 C 0.197729330000 1.022071990000 -0.297690020000 1.000000000000 C8 C 0.017186070000 1.058792740000 -0.390459380000 1.000000000000 C9 C -0.111827100000 1.130989410000 -0.565443710000 1.000000000000 C10 C -0.348022640000 1.131187440000 -0.573740790000 1.000000000000 C11 C -0.399079930000 1.093965270000 -0.487417340000 1.000000000000 C12 C -0.215355170000 1.055319270000 -0.390049660000 1.000000000000 C13 C -0.087361950000 0.982931940000 -0.214665870000 1.000000000000 C14 C -0.133681120000 0.944105420000 -0.124350120000 1.000000000000 C15 C 0.047750550000 0.906862630000 -0.030153400000 1.000000000000 C16 C 0.176751220000 0.834569590000 0.145423900000 1.000000000000 C17 C 0.132906100000 0.794461080000 0.239058590000 1.000000000000 N1 N 0.594847260000 0.797604470000 0.247044630000 1.000000000000 N2 N 0.328520090000 0.947303440000 -0.116389900000 1.000000000000 N3 N 0.062768710000 1.097136430000 -0.479583250000 1.000000000000 N4 N -0.264513310000 1.018919040000 -0.305692660000 1.000000000000 N5 N 0.001136340000 0.869363630000 0.057071780000 1.000000000000 H1 H 0.287825720000 0.727942450000 0.401959150000 1.000000000000 H2 H 0.686690850000 0.733602710000 0.401772480000 1.000000000000 H3 H 0.639099080000 0.873728260000 0.067998020000 1.000000000000 H4 H 0.373425610000 1.023290040000 -0.294806150000 1.000000000000 H5 H -0.072422530000 1.160907460000 -0.634904490000 1.000000000000 H6 H -0.481605760000 1.161098800000 -0.648791930000 1.000000000000 H7 H -0.573389990000 1.091941320000 -0.488296880000 1.000000000000 H8 H -0.309436500000 0.942935670000 -0.127323950000 1.000000000000 H9 H -0.044446800000 0.794137010000 0.234052480000 1.000000000000 #END data_5a_opt-QR-14-849-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2411 _cell_length_b 37.354 _cell_length_c 11.6734 _cell_angle_alpha 90.0 _cell_angle_beta 28.2334 _cell_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 0.700299570000 0.532667590000 0.213209460000 1.000000000000 C2 C 0.497795680000 0.532421930000 0.196726890000 1.000000000000 C3 C 1.053940390000 0.568440640000 -0.139535260000 1.000000000000 C4 C 1.237254110000 0.586567950000 -0.318050640000 1.000000000000 C5 C 1.640831930000 0.606362510000 -0.493844770000 1.000000000000 C6 C 2.199764680000 0.642446440000 -0.831229340000 1.000000000000 C7 C 2.391823180000 0.661111880000 -1.014996790000 1.000000000000 C8 C 2.787113800000 0.680330630000 -1.185742230000 1.000000000000 C9 C 3.345477390000 0.716289100000 -1.522261990000 1.000000000000 C10 C 3.575724440000 0.718304760000 -1.522509810000 1.000000000000 C11 C 3.401778380000 0.700729480000 -1.348643820000 1.000000000000 C12 C 2.991778740000 0.680575830000 -1.168924190000 1.000000000000 C13 C 2.433360750000 0.644530810000 -0.831571230000 1.000000000000 C14 C 2.245278420000 0.626127490000 -0.650261450000 1.000000000000 C15 C 1.845806810000 0.606603850000 -0.476896930000 1.000000000000 C16 C 1.286993440000 0.570506170000 -0.139828040000 1.000000000000 C17 C 1.088840760000 0.551408800000 0.047541630000 1.000000000000 N1 N 0.659892980000 0.549140790000 0.031526940000 1.000000000000 N2 N 1.816375180000 0.623852580000 -0.666453030000 1.000000000000 N3 N 2.973091820000 0.698497680000 -1.364834320000 1.000000000000 N4 N 2.821025630000 0.663390350000 -0.998962890000 1.000000000000 N5 N 1.665945970000 0.588833250000 -0.301731420000 1.000000000000 H1 H 0.539537760000 0.517862580000 0.357647850000 1.000000000000 H2 H 0.186736860000 0.517358970000 0.330065310000 1.000000000000 H3 H 1.073725340000 0.585718520000 -0.323993110000 1.000000000000 H4 H 2.228724770000 0.660282570000 -1.021193920000 1.000000000000 H5 H 3.486971820000 0.730443720000 -1.662090820000 1.000000000000 H6 H 3.884761420000 0.733831010000 -1.661667700000 1.000000000000 H7 H 3.558697950000 0.701139030000 -1.338670040000 1.000000000000 H8 H 2.408595810000 0.626967310000 -0.644191340000 1.000000000000 H9 H 1.258800960000 0.552671940000 0.049635430000 1.000000000000 #END data_5a_opt-QR-9-3362-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2283 _cell_length_b 11.3365 _cell_length_c 18.5968 _cell_angle_alpha 90.0 _cell_angle_beta 80.5944 _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 0.332430240000 1.300960590000 0.875515390000 1.000000000000 C2 C 0.102884160000 1.296869530000 0.873714290000 1.000000000000 C3 C 0.137253410000 1.131797470000 0.801463340000 1.000000000000 C4 C 0.042813540000 1.046121470000 0.763969190000 1.000000000000 C5 C 0.174321740000 0.957882040000 0.725404680000 1.000000000000 C6 C 0.209645790000 0.792250920000 0.653033200000 1.000000000000 C7 C 0.115767980000 0.704002000000 0.614469990000 1.000000000000 C8 C 0.246768300000 0.618221440000 0.577052740000 1.000000000000 C9 C 0.282848090000 0.453009600000 0.504947450000 1.000000000000 C10 C 0.514140500000 0.448888340000 0.503179490000 1.000000000000 C11 C 0.610781500000 0.532260600000 0.539575460000 1.000000000000 C12 C 0.479039740000 0.622440210000 0.578889580000 1.000000000000 C13 C 0.444215630000 0.788033290000 0.651166630000 1.000000000000 C14 C 0.538238670000 0.875093640000 0.689198080000 1.000000000000 C15 C 0.407085500000 0.962136910000 0.727230430000 1.000000000000 C16 C 0.371317560000 1.127612430000 0.799621360000 1.000000000000 C17 C 0.464637980000 1.217650380000 0.839058200000 1.000000000000 N1 N 0.007920070000 1.217713840000 0.839068580000 1.000000000000 N2 N 0.081254290000 0.875053940000 0.689217550000 1.000000000000 N3 N 0.154101070000 0.532239550000 0.539513830000 1.000000000000 N4 N 0.572754640000 0.703933130000 0.614435980000 1.000000000000 N5 N 0.499778430000 1.046218340000 0.763986130000 1.000000000000 H1 H 0.396277390000 1.370500290000 0.905992390000 1.000000000000 H2 H -0.001815770000 1.363893750000 0.903037890000 1.000000000000 H3 H -0.131003750000 1.046230910000 0.763960350000 1.000000000000 H4 H -0.058015450000 0.703965720000 0.614410720000 1.000000000000 H5 H 0.206759050000 0.385944740000 0.475652330000 1.000000000000 H6 H 0.607673480000 0.379207820000 0.472818790000 1.000000000000 H7 H 0.784230830000 0.534140390000 0.540474780000 1.000000000000 H8 H 0.712049050000 0.875051450000 0.689243590000 1.000000000000 H9 H 0.638915030000 1.215667500000 0.838249310000 1.000000000000 #END data_5a_opt-QR-15-8753-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.4108 _cell_length_b 6.2368 _cell_length_c 54.7433 _cell_angle_alpha 90.0 _cell_angle_beta 62.3197 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,+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 0.272680060000 0.387436390000 0.470411460000 1.000000000000 C2 C 0.279777880000 0.617549220000 0.469483610000 1.000000000000 C3 C 0.561699090000 0.618267980000 0.432522630000 1.000000000000 C4 C 0.707987050000 0.730780540000 0.413341890000 1.000000000000 C5 C 0.858515320000 0.618156460000 0.393600900000 1.000000000000 C6 C 1.141215640000 0.617998990000 0.356503470000 1.000000000000 C7 C 1.291776080000 0.730447090000 0.336745970000 1.000000000000 C8 C 1.438048090000 0.617770210000 0.317525850000 1.000000000000 C9 C 1.719758830000 0.616723720000 0.280533970000 1.000000000000 C10 C 1.726667910000 0.386615200000 0.279615590000 1.000000000000 C11 C 1.584425080000 0.272432270000 0.298285880000 1.000000000000 C12 C 1.430827940000 0.384930740000 0.318473080000 1.000000000000 C13 C 1.148406780000 0.384644260000 0.355556090000 1.000000000000 C14 C 0.999756020000 0.272283420000 0.375064370000 1.000000000000 C15 C 0.851261610000 0.384821400000 0.394549740000 1.000000000000 C16 C 0.568767310000 0.385420390000 0.431595440000 1.000000000000 C17 C 0.414921560000 0.273097560000 0.451755290000 1.000000000000 N1 N 0.414965820000 0.729191150000 0.451765980000 1.000000000000 N2 N 0.999880230000 0.728646620000 0.375043530000 1.000000000000 N3 N 1.584719620000 0.728524410000 0.298269980000 1.000000000000 N4 N 1.291730280000 0.274083690000 0.336749040000 1.000000000000 N5 N 0.707737570000 0.274417890000 0.413382920000 1.000000000000 H1 H 0.153812970000 0.308890240000 0.485979550000 1.000000000000 H2 H 0.165312720000 0.707881140000 0.484495010000 1.000000000000 H3 H 0.708044640000 0.904369800000 0.413353010000 1.000000000000 H4 H 1.292052920000 0.904024710000 0.336718340000 1.000000000000 H5 H 1.834126650000 0.706924360000 0.265529530000 1.000000000000 H6 H 1.845335310000 0.307936700000 0.264020080000 1.000000000000 H7 H 1.580971060000 0.098773990000 0.298724020000 1.000000000000 H8 H 0.999729780000 0.098715490000 0.375051660000 1.000000000000 H9 H 0.418118860000 0.099437860000 0.451315870000 1.000000000000 #END data_5a_opt-QR-14-276-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.0329 _cell_length_b 6.2394 _cell_length_c 16.8475 _cell_angle_alpha 90.0 _cell_angle_beta 131.0902 _cell_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 0.117148940000 0.285434330000 0.860707360000 1.000000000000 C2 C 0.118242180000 0.055607070000 0.856613260000 1.000000000000 C3 C 0.265598650000 0.055743270000 0.863011450000 1.000000000000 C4 C 0.340823910000 -0.056203170000 0.864262740000 1.000000000000 C5 C 0.420863720000 0.056748220000 0.869828330000 1.000000000000 C6 C 0.568736820000 0.057754860000 0.876381680000 1.000000000000 C7 C 0.646291520000 -0.054114320000 0.877823200000 1.000000000000 C8 C 0.724125670000 0.058858840000 0.883359580000 1.000000000000 C9 C 0.871640660000 0.060742040000 0.890008150000 1.000000000000 C10 C 0.877888490000 0.290607890000 0.894467140000 1.000000000000 C11 C 0.804724470000 0.404235450000 0.893223290000 1.000000000000 C12 C 0.722957140000 0.291418140000 0.887482250000 1.000000000000 C13 C 0.575107070000 0.290865530000 0.880831310000 1.000000000000 C14 C 0.498631080000 0.402639460000 0.879449240000 1.000000000000 C15 C 0.419662450000 0.289804780000 0.873917320000 1.000000000000 C16 C 0.271926910000 0.288348650000 0.867454450000 1.000000000000 C17 C 0.192803740000 0.400077550000 0.866066440000 1.000000000000 N1 N 0.187668540000 -0.055503170000 0.857632770000 1.000000000000 N2 N 0.493574180000 -0.053191030000 0.871075380000 1.000000000000 N3 N 0.799653120000 -0.051335490000 0.884768250000 1.000000000000 N4 N 0.651424300000 0.401728330000 0.886224150000 1.000000000000 N5 N 0.345841800000 0.399645990000 0.872651440000 1.000000000000 H1 H 0.055953540000 0.363517410000 0.859508640000 1.000000000000 H2 H 0.057400440000 -0.034973450000 0.852346340000 1.000000000000 H3 H 0.338793090000 -0.229580030000 0.860992770000 1.000000000000 H4 H 0.644358580000 -0.227492260000 0.874554280000 1.000000000000 H5 H 0.930514850000 -0.029004510000 0.891032690000 1.000000000000 H6 H 0.940982020000 0.369557610000 0.898777670000 1.000000000000 H7 H 0.804992710000 0.577680650000 0.896443180000 1.000000000000 H8 H 0.500609390000 0.576014190000 0.882713180000 1.000000000000 H9 H 0.196526630000 0.573539480000 0.869413200000 1.000000000000 #END data_5a_opt-QR-14-7193-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.7314 _cell_length_b 6.239 _cell_length_c 16.6997 _cell_angle_alpha 90.0 _cell_angle_beta 62.6632 _cell_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 0.115379580000 0.561406500000 0.740728600000 1.000000000000 C2 C 0.121192100000 0.791336690000 0.739076890000 1.000000000000 C3 C 0.268759680000 0.793971970000 0.598295650000 1.000000000000 C4 C 0.346412690000 0.907370550000 0.526103730000 1.000000000000 C5 C 0.424183260000 0.795895710000 0.449959020000 1.000000000000 C6 C 0.572078110000 0.797664090000 0.308731550000 1.000000000000 C7 C 0.651931960000 0.911027110000 0.234357650000 1.000000000000 C8 C 0.727396220000 0.799486510000 0.160332990000 1.000000000000 C9 C 0.874791050000 0.800386190000 0.019463930000 1.000000000000 C10 C 0.876296690000 0.570540310000 0.014118540000 1.000000000000 C11 C 0.800837410000 0.455497600000 0.084300360000 1.000000000000 C12 C 0.721478900000 0.566824810000 0.162072220000 1.000000000000 C13 C 0.573710930000 0.564603830000 0.303261370000 1.000000000000 C14 C 0.494937410000 0.451329800000 0.376601660000 1.000000000000 C15 C 0.418242600000 0.562734150000 0.451738600000 1.000000000000 C16 C 0.270363930000 0.561428070000 0.592866900000 1.000000000000 C17 C 0.188781620000 0.448146320000 0.668772580000 1.000000000000 N1 N 0.192969360000 0.903788710000 0.672455290000 1.000000000000 N2 N 0.499148820000 0.907247810000 0.380225210000 1.000000000000 N3 N 0.805146950000 0.911136220000 0.087903810000 1.000000000000 N4 N 0.647756580000 0.455133250000 0.230670330000 1.000000000000 N5 N 0.342123740000 0.451466700000 0.522542040000 1.000000000000 H1 H 0.052417790000 0.482135440000 0.799429560000 1.000000000000 H2 H 0.062112610000 0.880813080000 0.796964960000 1.000000000000 H3 H 0.347996840000 1.080781210000 0.527569760000 1.000000000000 H4 H 0.653628370000 1.084445030000 0.235708500000 1.000000000000 H5 H 0.935508550000 0.891276620000 -0.037013000000 1.000000000000 H6 H 0.937660410000 0.492759380000 -0.045904560000 1.000000000000 H7 H 0.797432290000 0.282001070000 0.084537480000 1.000000000000 H8 H 0.493275730000 0.277933310000 0.375197500000 1.000000000000 H9 H 0.188864040000 0.274701250000 0.665711070000 1.000000000000 #END data_5a_opt-QR-33-1004-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.5738 _cell_length_b 6.2394 _cell_length_c 23.933 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.925973820000 0.471203310000 0.985640420000 1.000000000000 C2 C 0.930922020000 0.701169280000 0.987709850000 1.000000000000 C3 C 1.101555280000 0.699901680000 1.061477300000 1.000000000000 C4 C 1.190503950000 0.811342440000 1.099905010000 1.000000000000 C5 C 1.281411750000 0.697728000000 1.139195720000 1.000000000000 C6 C 1.452688170000 0.695567200000 1.213129690000 1.000000000000 C7 C 1.544328890000 0.806921020000 1.252642430000 1.000000000000 C8 C 1.632700070000 0.693258190000 1.290764160000 1.000000000000 C9 C 1.803598930000 0.690250300000 1.364469670000 1.000000000000 C10 C 1.807166480000 0.460171750000 1.366052820000 1.000000000000 C11 C 1.720557780000 0.347055090000 1.328729090000 1.000000000000 C12 C 1.627607810000 0.460585150000 1.288665140000 1.000000000000 C13 C 1.456301110000 0.462272200000 1.214782430000 1.000000000000 C14 C 1.365909440000 0.351016950000 1.175816780000 1.000000000000 C15 C 1.276241450000 0.464539950000 1.137075280000 1.000000000000 C16 C 1.105159910000 0.467114740000 1.063126310000 1.000000000000 C17 C 1.011732280000 0.355922110000 1.022747300000 1.000000000000 N1 N 1.013123130000 0.811818870000 1.023206850000 1.000000000000 N2 N 1.367399190000 0.807162430000 1.176268380000 1.000000000000 N3 N 1.722000250000 0.802940090000 1.329246340000 1.000000000000 N4 N 1.542922330000 0.350743520000 1.252201320000 1.000000000000 N5 N 1.188955740000 0.355178310000 1.099411510000 1.000000000000 H1 H 0.853848920000 0.393526870000 0.954444310000 1.000000000000 H2 H 0.861914140000 0.792265630000 0.957851210000 1.000000000000 H3 H 1.190902570000 0.984854290000 1.100059600000 1.000000000000 H4 H 1.544884470000 0.980434690000 1.252878710000 1.000000000000 H5 H 1.873258500000 0.779607800000 1.394485930000 1.000000000000 H6 H 1.879003560000 0.380690840000 1.396997080000 1.000000000000 H7 H 1.718091810000 0.173488730000 1.327650810000 1.000000000000 H8 H 1.365421180000 0.177503620000 1.175606840000 1.000000000000 H9 H 1.013279660000 0.182316590000 1.023418640000 1.000000000000 #END data_5a_opt-QR-19-6127-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 20.0408 _cell_length_b 6.2302 _cell_length_c 10.3049 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.240363290000 0.486042120000 0.066124790000 1.000000000000 C2 C 0.239317060000 0.716485360000 0.062158770000 1.000000000000 C3 C 0.166575280000 0.720433200000 -0.109606080000 1.000000000000 C4 C 0.129192990000 0.834732230000 -0.198611140000 1.000000000000 C5 C 0.089917120000 0.723737470000 -0.290493290000 1.000000000000 C6 C 0.016906910000 0.726825340000 -0.462638360000 1.000000000000 C7 C -0.021635630000 0.841126650000 -0.554213890000 1.000000000000 C8 C -0.059834930000 0.730022200000 -0.643406180000 1.000000000000 C9 C -0.132690230000 0.732218570000 -0.814985120000 1.000000000000 C10 C -0.135263440000 0.501949360000 -0.819501430000 1.000000000000 C11 C -0.098877610000 0.386025900000 -0.733045500000 1.000000000000 C12 C -0.058735890000 0.496863670000 -0.639346950000 1.000000000000 C13 C 0.014288530000 0.493328460000 -0.467372640000 1.000000000000 C14 C 0.052288240000 0.379160910000 -0.377033500000 1.000000000000 C15 C 0.091036900000 0.490091380000 -0.286420150000 1.000000000000 C16 C 0.163968580000 0.487447250000 -0.114283640000 1.000000000000 C17 C 0.203269630000 0.373234600000 -0.020694180000 1.000000000000 N1 N 0.204807130000 0.829783040000 -0.020077860000 1.000000000000 N2 N 0.053774400000 0.835960310000 -0.376415500000 1.000000000000 N3 N -0.097383260000 0.842573600000 -0.732556420000 1.000000000000 N4 N -0.023153420000 0.384298860000 -0.554879450000 1.000000000000 N5 N 0.127737240000 0.377915520000 -0.199154600000 1.000000000000 H1 H 0.270738120000 0.406074150000 0.138445280000 1.000000000000 H2 H 0.269154630000 0.805585040000 0.132005850000 1.000000000000 H3 H 0.129816430000 1.008493160000 -0.198365090000 1.000000000000 H4 H -0.021065440000 1.014879100000 -0.554103570000 1.000000000000 H5 H -0.161954130000 0.823828290000 -0.884537340000 1.000000000000 H6 H -0.166267300000 0.424572430000 -0.891874480000 1.000000000000 H7 H -0.098638100000 0.212151710000 -0.731192700000 1.000000000000 H8 H 0.051695540000 0.205400450000 -0.377218020000 1.000000000000 H9 H 0.201810570000 0.199442720000 -0.022884530000 1.000000000000 #END data_5a_opt-QR-5-621-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3426 _cell_length_b 5.3048 _cell_length_c 24.2348 _cell_angle_alpha 90.0 _cell_angle_beta 119.0198 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,+y,-z 2 +x,+y,+z 3 1/2-x,1/2+y,-z 4 1/2+x,1/2+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.451296000000 0.623178970000 0.560528990000 1.000000000000 C2 C 0.340691520000 0.509117910000 0.564407040000 1.000000000000 C3 C 0.478736940000 0.219602020000 0.637531620000 1.000000000000 C4 C 0.494828610000 0.017250300000 0.676487810000 1.000000000000 C5 C 0.624595310000 -0.084914440000 0.714565310000 1.000000000000 C6 C 0.763486840000 -0.374624830000 0.787938110000 1.000000000000 C7 C 0.781726110000 -0.581278850000 0.828051040000 1.000000000000 C8 C 0.909421600000 -0.678815770000 0.865042210000 1.000000000000 C9 C 1.048391450000 -0.967211960000 0.938254570000 1.000000000000 C10 C 1.165865750000 -0.867458400000 0.938020160000 1.000000000000 C11 C 1.152582630000 -0.668637820000 0.900052460000 1.000000000000 C12 C 1.021273590000 -0.563372630000 0.861082820000 1.000000000000 C13 C 0.882680570000 -0.273748740000 0.787714780000 1.000000000000 C14 C 0.865388450000 -0.069226860000 0.748129270000 1.000000000000 C15 C 0.736668050000 0.030810070000 0.710569940000 1.000000000000 C16 C 0.597633330000 0.320337990000 0.637285000000 1.000000000000 C17 C 0.577805970000 0.530329120000 0.596406010000 1.000000000000 N1 N 0.351737340000 0.318605530000 0.600471300000 1.000000000000 N2 N 0.639244360000 -0.281098430000 0.752247260000 1.000000000000 N3 N 0.926576530000 -0.880594110000 0.904141850000 1.000000000000 N4 N 1.007945320000 -0.369494280000 0.823983170000 1.000000000000 N5 N 0.720904580000 0.229254590000 0.672337320000 1.000000000000 H1 H 0.431892430000 0.781597760000 0.529029830000 1.000000000000 H2 H 0.239735790000 0.584558290000 0.535536590000 1.000000000000 H3 H 0.408719160000 -0.063319390000 0.677980150000 1.000000000000 H4 H 0.695751180000 -0.662082330000 0.829610940000 1.000000000000 H5 H 1.059875760000 -1.126371110000 0.968768300000 1.000000000000 H6 H 1.263213430000 -0.952544510000 0.968194650000 1.000000000000 H7 H 1.237039980000 -0.584487640000 0.897675840000 1.000000000000 H8 H 0.951430630000 0.011459730000 0.746603160000 1.000000000000 H9 H 0.665503130000 0.607666290000 0.595742540000 1.000000000000 #END data_5a_opt-QR-14-7856-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.241 _cell_length_b 12.2324 _cell_length_c 20.1604 _cell_angle_alpha 90.0 _cell_angle_beta 57.9856 _cell_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 0.478122660000 0.969254250000 0.127501920000 1.000000000000 C2 C 0.712848960000 0.971976270000 0.124719400000 1.000000000000 C3 C 0.837504040000 1.130340190000 0.052940910000 1.000000000000 C4 C 1.015089290000 1.211960000000 0.015187960000 1.000000000000 C5 C 0.967877990000 1.297203830000 -0.022635270000 1.000000000000 C6 C 1.091849730000 1.456106250000 -0.094538720000 1.000000000000 C7 C 1.271188810000 1.540184520000 -0.133325630000 1.000000000000 C8 C 1.221931080000 1.623063110000 -0.170004000000 1.000000000000 C9 C 1.344576480000 1.781562170000 -0.241634370000 1.000000000000 C10 C 1.115948790000 1.786719760000 -0.242389750000 1.000000000000 C11 C 0.938583690000 1.707334030000 -0.205729300000 1.000000000000 C12 C 0.984421630000 1.620235910000 -0.167180910000 1.000000000000 C13 C 0.860166400000 1.461377110000 -0.095375440000 1.000000000000 C14 C 0.681815460000 1.378442710000 -0.057097860000 1.000000000000 C15 C 0.729839720000 1.294345630000 -0.019801450000 1.000000000000 C16 C 0.606276290000 1.135587470000 0.052115280000 1.000000000000 C17 C 0.425569920000 1.049780100000 0.091778380000 1.000000000000 N1 N 0.884658710000 1.047332350000 0.089816210000 1.000000000000 N2 N 1.141143380000 1.376083200000 -0.059059040000 1.000000000000 N3 N 1.397801740000 1.704968320000 -0.207766800000 1.000000000000 N4 N 0.811840030000 1.542637530000 -0.131381260000 1.000000000000 N5 N 0.555677280000 1.214254520000 0.017180370000 1.000000000000 H1 H 0.346802750000 0.902932650000 0.158126410000 1.000000000000 H2 H 0.753486660000 0.907200550000 0.153462900000 1.000000000000 H3 H 1.189837460000 1.210950810000 0.014422310000 1.000000000000 H4 H 1.446033740000 1.539308360000 -0.134145560000 1.000000000000 H5 H 1.485598320000 1.845430210000 -0.271119870000 1.000000000000 H6 H 1.088806050000 1.853970510000 -0.272190860000 1.000000000000 H7 H 0.762236590000 1.706431710000 -0.204080130000 1.000000000000 H8 H 0.507015260000 1.379396710000 -0.056310330000 1.000000000000 H9 H 0.252152310000 1.052586420000 0.091730040000 1.000000000000 #END data_5a_opt-QR-15-16197-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3718 _cell_length_b 5.2147 _cell_length_c 43.0035 _cell_angle_alpha 90.0 _cell_angle_beta 89.2508 _cell_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 0.284826640000 0.438527380000 0.469265460000 1.000000000000 C2 C 0.402521220000 0.538493690000 0.469427600000 1.000000000000 C3 C 0.465910460000 0.248461190000 0.432789430000 1.000000000000 C4 C 0.555390470000 0.150146350000 0.414307250000 1.000000000000 C5 C 0.532230900000 -0.057419870000 0.394191100000 1.000000000000 C6 C 0.595300220000 -0.348443180000 0.357433500000 1.000000000000 C7 C 0.685711840000 -0.451079420000 0.338354730000 1.000000000000 C8 C 0.661528950000 -0.654097360000 0.318785040000 1.000000000000 C9 C 0.723971110000 -0.944625820000 0.282103230000 1.000000000000 C10 C 0.609374930000 -1.058853400000 0.280130660000 1.000000000000 C11 C 0.520001380000 -0.965735050000 0.298103700000 1.000000000000 C12 C 0.542421610000 -0.755116110000 0.318656130000 1.000000000000 C13 C 0.479197130000 -0.464646940000 0.355402120000 1.000000000000 C14 C 0.389281450000 -0.363932810000 0.374216340000 1.000000000000 C15 C 0.412857190000 -0.158603890000 0.394061240000 1.000000000000 C16 C 0.350017370000 0.132586280000 0.430791910000 1.000000000000 C17 C 0.258927930000 0.238807980000 0.450248300000 1.000000000000 N1 N 0.489083770000 0.451255250000 0.452365240000 1.000000000000 N2 N 0.619565050000 -0.151444040000 0.376318660000 1.000000000000 N3 N 0.750181030000 -0.753409790000 0.300217420000 1.000000000000 N4 N 0.455440830000 -0.663742770000 0.336233890000 1.000000000000 N5 N 0.325095270000 -0.062365300000 0.412204520000 1.000000000000 H1 H 0.218620610000 0.524437070000 0.484334960000 1.000000000000 H2 H 0.422526770000 0.698393470000 0.484717630000 1.000000000000 H3 H 0.642979490000 0.231016950000 0.415131450000 1.000000000000 H4 H 0.773348130000 -0.370495220000 0.339157300000 1.000000000000 H5 H 0.795057660000 -1.020380640000 0.267633930000 1.000000000000 H6 H 0.596223890000 -1.217708670000 0.264277580000 1.000000000000 H7 H 0.431601310000 -1.043048870000 0.297714620000 1.000000000000 H8 H 0.301663870000 -0.444727970000 0.373408460000 1.000000000000 H9 H 0.172037890000 0.154576280000 0.448995010000 1.000000000000 #END data_5a_opt-QR-2-7689-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 4.877 _cell_length_b 5.6076 _cell_length_c 24.3722 _cell_angle_alpha 88.4199 _cell_angle_beta 90.5445 _cell_angle_gamma 107.4062 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 0.416633710000 0.083306170000 0.561291680000 1.000000000000 C2 C 0.194384530000 -0.152300460000 0.562334160000 1.000000000000 C3 C 0.397165170000 -0.299157860000 0.636079410000 1.000000000000 C4 C 0.391660480000 -0.488435910000 0.673976760000 1.000000000000 C5 C 0.611572410000 -0.452948210000 0.713784510000 1.000000000000 C6 C 0.815611330000 -0.599223210000 0.787785730000 1.000000000000 C7 C 0.813153340000 -0.790592060000 0.826838620000 1.000000000000 C8 C 1.029877400000 -0.752742930000 0.865533740000 1.000000000000 C9 C 1.234068440000 -0.897618700000 0.939354520000 1.000000000000 C10 C 1.466373790000 -0.669235130000 0.941978650000 1.000000000000 C11 C 1.476607930000 -0.480485560000 0.905117420000 1.000000000000 C12 C 1.254722840000 -0.514320620000 0.864436330000 1.000000000000 C13 C 1.051364220000 -0.367746530000 0.790441330000 1.000000000000 C14 C 1.055208530000 -0.177516370000 0.751928060000 1.000000000000 C15 C 0.836897760000 -0.213994330000 0.712657670000 1.000000000000 C16 C 0.632373850000 -0.068169530000 0.638732130000 1.000000000000 C17 C 0.632270570000 0.124821710000 0.598893830000 1.000000000000 N1 N 0.181693690000 -0.334931680000 0.597331410000 1.000000000000 N2 N 0.604348700000 -0.637535850000 0.750416160000 1.000000000000 N3 N 1.026204650000 -0.940359090000 0.903587750000 1.000000000000 N4 N 1.264063720000 -0.330605200000 0.828397750000 1.000000000000 N5 N 0.842424720000 -0.028350110000 0.675473320000 1.000000000000 H1 H 0.408379890000 0.224116030000 0.530482080000 1.000000000000 H2 H 0.022542510000 -0.184056880000 0.532099250000 1.000000000000 H3 H 0.220193210000 -0.663429310000 0.673343170000 1.000000000000 H4 H 0.641858590000 -0.965703150000 0.826264490000 1.000000000000 H5 H 1.227483330000 -1.047831350000 0.969021870000 1.000000000000 H6 H 1.629626890000 -0.651379870000 0.973374670000 1.000000000000 H7 H 1.645627270000 -0.303601010000 0.904846620000 1.000000000000 H8 H 1.226595330000 -0.002486230000 0.752543100000 1.000000000000 H9 H 0.806091220000 0.298238670000 0.600356010000 1.000000000000 #END data_5a_opt-QR-19-7054-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2317 _cell_length_b 9.6173 _cell_length_c 21.571 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.169691380000 0.681205500000 0.131390990000 1.000000000000 C2 C 0.400001800000 0.686430730000 0.130491730000 1.000000000000 C3 C 0.402714960000 0.860664990000 0.057931380000 1.000000000000 C4 C 0.516298190000 0.951539920000 0.020709500000 1.000000000000 C5 C 0.404707820000 1.044247060000 -0.018473420000 1.000000000000 C6 C 0.406532070000 1.219105240000 -0.091193730000 1.000000000000 C7 C 0.520100480000 1.312712060000 -0.129478410000 1.000000000000 C8 C 0.408396910000 1.402848870000 -0.167536140000 1.000000000000 C9 C 0.409356270000 1.577253350000 -0.239986960000 1.000000000000 C10 C 0.179157480000 1.580701470000 -0.242669850000 1.000000000000 C11 C 0.063911690000 1.492248260000 -0.206556820000 1.000000000000 C12 C 0.175391770000 1.397479310000 -0.166613920000 1.000000000000 C13 C 0.173112210000 1.222626950000 -0.093973910000 1.000000000000 C14 C 0.059655670000 1.130283060000 -0.056204920000 1.000000000000 C15 C 0.171202000000 1.038818420000 -0.017547270000 1.000000000000 C16 C 0.169788220000 0.864164220000 0.055165780000 1.000000000000 C17 C 0.056307650000 0.768690040000 0.094335790000 1.000000000000 N1 N 0.512669840000 0.770435280000 0.096134510000 1.000000000000 N2 N 0.516242690000 1.132126240000 -0.054403910000 1.000000000000 N3 N 0.520250090000 1.494050420000 -0.204809120000 1.000000000000 N4 N 0.063506990000 1.310989090000 -0.131321760000 1.000000000000 N5 N 0.059720110000 0.949641810000 0.018945400000 1.000000000000 H1 H 0.090306610000 0.607505130000 0.161690710000 1.000000000000 H2 H 0.489565890000 0.616049740000 0.160295930000 1.000000000000 H3 H 0.689984720000 0.952110810000 0.021389720000 1.000000000000 H4 H 0.693801050000 1.313423430000 -0.128869110000 1.000000000000 H5 H 0.500398010000 1.648428710000 -0.269069840000 1.000000000000 H6 H 0.101252840000 1.653971670000 -0.273499000000 1.000000000000 H7 H -0.109850220000 1.489593730000 -0.206345000000 1.000000000000 H8 H -0.114028690000 1.129657170000 -0.056863130000 1.000000000000 H9 H -0.117417770000 0.770105180000 0.092831360000 1.000000000000 #END data_5a_opt-QR-4-7317-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.6817 _cell_length_b 23.4236 _cell_length_c 5.1286 _cell_angle_alpha 90.0 _cell_angle_beta 109.8166 _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 0.467723140000 0.340915600000 0.819405560000 1.000000000000 C2 C 0.231456220000 0.342078150000 0.597392730000 1.000000000000 C3 C 0.085059640000 0.415099160000 0.798124360000 1.000000000000 C4 C -0.104324060000 0.452691110000 0.791682360000 1.000000000000 C5 C -0.068276180000 0.492059030000 1.010385020000 1.000000000000 C6 C -0.214084250000 0.565336210000 1.212393570000 1.000000000000 C7 C -0.405540720000 0.604068400000 1.209007580000 1.000000000000 C8 C -0.367141600000 0.642352460000 1.424570070000 1.000000000000 C9 C -0.511562710000 0.715455890000 1.626734040000 1.000000000000 C10 C -0.282495740000 0.717930830000 1.858731900000 1.000000000000 C11 C -0.093626500000 0.681360640000 1.869861340000 1.000000000000 C12 C -0.128041390000 0.641132640000 1.649175090000 1.000000000000 C13 C 0.018064240000 0.567850220000 1.447824150000 1.000000000000 C14 C 0.208382300000 0.529650760000 1.452586200000 1.000000000000 C15 C 0.171356430000 0.490819730000 1.235490170000 1.000000000000 C16 C 0.316731850000 0.417611720000 1.032996180000 1.000000000000 C17 C 0.509808690000 0.378103200000 1.033874040000 1.000000000000 N1 N 0.048722010000 0.376785480000 0.583831810000 1.000000000000 N2 N -0.252941670000 0.528384330000 1.002296780000 1.000000000000 N3 N -0.554813260000 0.680073380000 1.419974660000 1.000000000000 N4 N 0.055767400000 0.605380340000 1.659354630000 1.000000000000 N5 N 0.357099770000 0.453938120000 1.241912070000 1.000000000000 H1 H 0.608578540000 0.310370250000 0.811933840000 1.000000000000 H2 H 0.199271820000 0.312175520000 0.426487270000 1.000000000000 H3 H -0.279818060000 0.452159210000 0.620425930000 1.000000000000 H4 H -0.581159270000 0.603589330000 1.037901600000 1.000000000000 H5 H -0.661855680000 0.744883090000 1.619452420000 1.000000000000 H6 H -0.264209570000 0.748984640000 2.021061090000 1.000000000000 H7 H 0.083713280000 0.681019080000 2.038696920000 1.000000000000 H8 H 0.383932420000 0.530161750000 1.623784020000 1.000000000000 H9 H 0.683721210000 0.379471490000 1.207507530000 1.000000000000 #END data_5a_opt-QR-14-3711-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.249 _cell_length_b 16.0034 _cell_length_c 15.0903 _cell_angle_alpha 90.0 _cell_angle_beta 122.1214 _cell_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 0.127655550000 0.211525280000 0.639949400000 1.000000000000 C2 C -0.110617250000 0.214720680000 0.632944010000 1.000000000000 C3 C -0.118795900000 0.357955200000 0.627923180000 1.000000000000 C4 C -0.239066980000 0.432117790000 0.621962730000 1.000000000000 C5 C -0.126574360000 0.508835340000 0.622608860000 1.000000000000 C6 C -0.134055900000 0.652482370000 0.617456850000 1.000000000000 C7 C -0.254408270000 0.728844020000 0.611359070000 1.000000000000 C8 C -0.141880670000 0.803361340000 0.611987020000 1.000000000000 C9 C -0.148518950000 0.946582380000 0.606793950000 1.000000000000 C10 C 0.089335440000 0.950498850000 0.613513980000 1.000000000000 C11 C 0.211303030000 0.878397640000 0.619543610000 1.000000000000 C12 C 0.099196030000 0.800080420000 0.619093110000 1.000000000000 C13 C 0.107230300000 0.656519840000 0.624343020000 1.000000000000 C14 C 0.227464850000 0.581202330000 0.630409480000 1.000000000000 C15 C 0.115057040000 0.505532910000 0.629749420000 1.000000000000 C16 C 0.121907750000 0.361970470000 0.634770520000 1.000000000000 C17 C 0.242167520000 0.283999460000 0.640836570000 1.000000000000 N1 N -0.229688810000 0.283221380000 0.627203400000 1.000000000000 N2 N -0.244720000000 0.580482500000 0.616715780000 1.000000000000 N3 N -0.260477000000 0.877718230000 0.605958040000 1.000000000000 N4 N 0.217704580000 0.729616330000 0.625007280000 1.000000000000 N5 N 0.233108200000 0.432783480000 0.635643510000 1.000000000000 H1 H 0.211996820000 0.151290340000 0.644362780000 1.000000000000 H2 H -0.201067460000 0.156427350000 0.632267510000 1.000000000000 H3 H -0.418543910000 0.431799690000 0.616844940000 1.000000000000 H4 H -0.433955850000 0.728610820000 0.606216350000 1.000000000000 H5 H -0.244943510000 1.004596450000 0.601989710000 1.000000000000 H6 H 0.167401720000 1.010988440000 0.613598200000 1.000000000000 H7 H 0.390978790000 0.876982740000 0.624719840000 1.000000000000 H8 H 0.407000560000 0.581478460000 0.635552640000 1.000000000000 H9 H 0.421624900000 0.285946140000 0.645889730000 1.000000000000 #END data_5a_opt-QR-29-1615-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.4434 _cell_length_b 6.2337 _cell_length_c 24.3486 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.676941470000 0.297962780000 0.506071400000 1.000000000000 C2 C 0.682288780000 0.067762400000 0.504303840000 1.000000000000 C3 C 0.852085410000 0.068149140000 0.430802290000 1.000000000000 C4 C 0.940783050000 -0.043845620000 0.392679230000 1.000000000000 C5 C 1.031011400000 0.069404410000 0.353391990000 1.000000000000 C6 C 1.201468430000 0.070681160000 0.279722920000 1.000000000000 C7 C 1.292855470000 -0.041257140000 0.240502600000 1.000000000000 C8 C 1.380578040000 0.072045850000 0.202364640000 1.000000000000 C9 C 1.550663970000 0.074189290000 0.128937040000 1.000000000000 C10 C 1.553771220000 0.304448440000 0.127065280000 1.000000000000 C11 C 1.467390910000 0.418122800000 0.164098630000 1.000000000000 C12 C 1.375066450000 0.304974830000 0.204171130000 1.000000000000 C13 C 1.204637660000 0.304157320000 0.277765050000 1.000000000000 C14 C 1.114475590000 0.415978100000 0.316458200000 1.000000000000 C15 C 1.025474850000 0.302828310000 0.355203500000 1.000000000000 C16 C 0.855228530000 0.301119200000 0.428865820000 1.000000000000 C17 C 0.762055090000 0.412901850000 0.468954670000 1.000000000000 N1 N 0.764281090000 -0.043414790000 0.469088020000 1.000000000000 N2 N 1.116797580000 -0.040581540000 0.316593920000 1.000000000000 N3 N 1.469654510000 -0.038179080000 0.164177010000 1.000000000000 N4 N 1.290627830000 0.415335830000 0.240347270000 1.000000000000 N5 N 0.938398890000 0.412730770000 0.392580190000 1.000000000000 H1 H 0.605026940000 0.376076510000 0.537042600000 1.000000000000 H2 H 0.613797380000 -0.023064170000 0.534172730000 1.000000000000 H3 H 0.941518230000 -0.217523610000 0.392736320000 1.000000000000 H4 H 1.293715800000 -0.214917630000 0.240502540000 1.000000000000 H5 H 1.620138380000 -0.015598270000 0.099146160000 1.000000000000 H6 H 1.625118630000 0.383632540000 0.096115230000 1.000000000000 H7 H 1.464612950000 0.591845090000 0.164943940000 1.000000000000 H8 H 1.113691110000 0.589654380000 0.316427980000 1.000000000000 H9 H 0.763269000000 0.586645700000 0.468063050000 1.000000000000 #END data_5a_opt-QR-2-1219-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2357 _cell_length_b 8.3426 _cell_length_c 16.8996 _cell_angle_alpha 94.3749 _cell_angle_beta 47.0786 _cell_angle_gamma 87.7023 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 0.032365870000 0.404222890000 0.373985910000 1.000000000000 C2 C 0.269203860000 0.406785970000 0.370316590000 1.000000000000 C3 C 0.537232650000 0.543788650000 0.222171690000 1.000000000000 C4 C 0.788532570000 0.614497850000 0.145274870000 1.000000000000 C5 C 0.818659390000 0.688208820000 0.066141660000 1.000000000000 C6 C 1.086411160000 0.825792650000 -0.082341820000 1.000000000000 C7 C 1.341621040000 0.898712210000 -0.161425060000 1.000000000000 C8 C 1.367511280000 0.970430330000 -0.238252170000 1.000000000000 C9 C 1.633497050000 1.107747240000 -0.386239070000 1.000000000000 C10 C 1.409865060000 1.112037480000 -0.389876870000 1.000000000000 C11 C 1.160881630000 1.043157670000 -0.315194810000 1.000000000000 C12 C 1.127807370000 0.967749580000 -0.234491540000 1.000000000000 C13 C 0.859863860000 0.830112560000 -0.086153430000 1.000000000000 C14 C 0.606666500000 0.758204480000 -0.008110960000 1.000000000000 C15 C 0.578433260000 0.685479310000 0.069915000000 1.000000000000 C16 C 0.311150170000 0.548096780000 0.218382510000 1.000000000000 C17 C 0.052895040000 0.473802190000 0.299234770000 1.000000000000 N1 N 0.509068180000 0.472084480000 0.299277430000 1.000000000000 N2 N 1.063114990000 0.756614660000 -0.008071710000 1.000000000000 N3 N 1.617268260000 1.041491690000 -0.315267410000 1.000000000000 N4 N 0.885247740000 0.900398540000 -0.161524320000 1.000000000000 N5 N 0.331950530000 0.616055070000 0.145313080000 1.000000000000 H1 H -0.158895740000 0.346816370000 0.436435510000 1.000000000000 H2 H 0.251053830000 0.350822400000 0.430450240000 1.000000000000 H3 H 0.962149890000 0.613745280000 0.145297400000 1.000000000000 H4 H 1.515469640000 0.898047340000 -0.161542650000 1.000000000000 H5 H 1.832160480000 1.163151580000 -0.446332430000 1.000000000000 H6 H 1.443632080000 1.170285520000 -0.452222880000 1.000000000000 H7 H 0.983921870000 1.042292090000 -0.313398440000 1.000000000000 H8 H 0.432963960000 0.758911490000 -0.008083850000 1.000000000000 H9 H -0.117751280000 0.476126880000 0.297515650000 1.000000000000 #END data_5a_opt-QR-2-8758-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.562 _cell_length_b 6.2407 _cell_length_c 15.9152 _cell_angle_alpha 84.949 _cell_angle_beta 60.25279999999999 _cell_angle_gamma 128.2019 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 0.737462190000 0.169351180000 0.440652840000 1.000000000000 C2 C 0.744617190000 -0.052511470000 0.441806570000 1.000000000000 C3 C 0.747812700000 -0.079937280000 0.585155520000 1.000000000000 C4 C 0.752914760000 -0.201970730000 0.658412160000 1.000000000000 C5 C 0.751040860000 -0.108141690000 0.736229730000 1.000000000000 C6 C 0.753953620000 -0.135135930000 0.880101960000 1.000000000000 C7 C 0.758939270000 -0.257711210000 0.955613720000 1.000000000000 C8 C 0.756863810000 -0.163618680000 1.031310860000 1.000000000000 C9 C 0.759552480000 -0.189917430000 1.174850470000 1.000000000000 C10 C 0.752490990000 0.030551080000 1.180827020000 1.000000000000 C11 C 0.747599020000 0.154080400000 1.109564120000 1.000000000000 C12 C 0.749681090000 0.060961400000 1.030050600000 1.000000000000 C13 C 0.746930360000 0.088596590000 0.886176690000 1.000000000000 C14 C 0.741964970000 0.210904530000 0.811718520000 1.000000000000 C15 C 0.743889330000 0.116990500000 0.734934510000 1.000000000000 C16 C 0.740786990000 0.143274870000 0.591197810000 1.000000000000 C17 C 0.735546260000 0.265784380000 0.514190760000 1.000000000000 N1 N 0.749552030000 -0.172691430000 0.509406290000 1.000000000000 N2 N 0.755866520000 -0.227963540000 0.807036180000 1.000000000000 N3 N 0.761661550000 -0.284345290000 1.104861380000 1.000000000000 N4 N 0.744974260000 0.181043930000 0.960389130000 1.000000000000 N5 N 0.738982130000 0.236875420000 0.663043100000 1.000000000000 H1 H 0.733641820000 0.256044640000 0.381067680000 1.000000000000 H2 H 0.746113820000 -0.128479310000 0.382667140000 1.000000000000 H3 H 0.758345330000 -0.368704550000 0.656507940000 1.000000000000 H4 H 0.764381970000 -0.424475260000 0.953821070000 1.000000000000 H5 H 0.763454130000 -0.287700100000 1.232182480000 1.000000000000 H6 H 0.751112520000 0.094526830000 1.242190250000 1.000000000000 H7 H 0.742065050000 0.321120900000 1.109751330000 1.000000000000 H8 H 0.736528200000 0.377633900000 0.813563930000 1.000000000000 H9 H 0.730122530000 0.432251820000 0.517724390000 1.000000000000 #END data_5a_opt-QR-2-1927-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.6143 _cell_length_b 6.2324 _cell_length_c 8.1958 _cell_angle_alpha 88.3852 _cell_angle_beta 96.2041 _cell_angle_gamma 67.4645 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 0.375236650000 0.633734190000 0.902860590000 1.000000000000 C2 C 0.371547210000 0.406409380000 0.906877200000 1.000000000000 C3 C 0.223522660000 0.525213850000 1.043700740000 1.000000000000 C4 C 0.146679630000 0.474653140000 1.115022570000 1.000000000000 C5 C 0.067553780000 0.651268210000 1.187784330000 1.000000000000 C6 C -0.080967850000 0.771352240000 1.324804290000 1.000000000000 C7 C -0.160123790000 0.722734760000 1.398120340000 1.000000000000 C8 C -0.237029200000 0.897612770000 1.468662150000 1.000000000000 C9 C -0.385177930000 1.018282860000 1.605160070000 1.000000000000 C10 C -0.388856890000 1.251564500000 1.607878880000 1.000000000000 C11 C -0.314077540000 1.305447330000 1.538659170000 1.000000000000 C12 C -0.233224580000 1.127557600000 1.464585200000 1.000000000000 C13 C -0.084723670000 1.007915020000 1.327728620000 1.000000000000 C14 C -0.006643480000 1.057316940000 1.255418640000 1.000000000000 C15 C 0.071405790000 0.881679280000 1.183688930000 1.000000000000 C16 C 0.219793760000 0.761245330000 1.046585680000 1.000000000000 C17 C 0.300529160000 0.808480850000 0.971604350000 1.000000000000 N1 N 0.300546860000 0.352016720000 0.972799030000 1.000000000000 N2 N -0.006711250000 0.600658810000 1.256574170000 1.000000000000 N3 N -0.314138100000 0.849029370000 1.539990090000 1.000000000000 N4 N -0.160126940000 1.179458710000 1.396966500000 1.000000000000 N5 N 0.146811290000 0.931278750000 1.113796860000 1.000000000000 H1 H 0.437600580000 0.661988610000 0.844925460000 1.000000000000 H2 H 0.431625960000 0.267491700000 0.851582890000 1.000000000000 H3 H 0.146757550000 0.300864670000 1.115525440000 1.000000000000 H4 H -0.160152810000 0.549034270000 1.398721820000 1.000000000000 H5 H -0.445333240000 0.976596030000 1.660868730000 1.000000000000 H6 H -0.451327360000 1.380756140000 1.665128450000 1.000000000000 H7 H -0.312373200000 1.477868640000 1.536488180000 1.000000000000 H8 H -0.006668460000 1.231057920000 1.254877650000 1.000000000000 H9 H 0.298779300000 0.983710750000 0.972651740000 1.000000000000 #END data_5a_opt-QR-15-519-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 54.4481 _cell_length_b 6.2391 _cell_length_c 8.3266 _cell_angle_alpha 90.0 _cell_angle_beta 64.48380000000002 _cell_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 0.221438570000 0.715176350000 0.903585890000 1.000000000000 C2 C 0.220554100000 0.945222110000 0.902257340000 1.000000000000 C3 C 0.183637600000 0.946911260000 0.837834330000 1.000000000000 C4 C 0.164484580000 1.059902810000 0.804540010000 1.000000000000 C5 C 0.144723710000 0.947837320000 0.770101960000 1.000000000000 C6 C 0.107675040000 0.948648150000 0.705707100000 1.000000000000 C7 C 0.087947430000 1.061571200000 0.671551900000 1.000000000000 C8 C 0.068748830000 0.949442530000 0.638224730000 1.000000000000 C9 C 0.031790280000 0.949386400000 0.574181280000 1.000000000000 C10 C 0.030831880000 0.719369470000 0.572389680000 1.000000000000 C11 C 0.049470010000 0.604730350000 0.604561560000 1.000000000000 C12 C 0.069660450000 0.716673430000 0.639537250000 1.000000000000 C13 C 0.106697880000 0.715425690000 0.703742140000 1.000000000000 C14 C 0.126163110000 0.602595160000 0.737423660000 1.000000000000 C15 C 0.145643920000 0.714557480000 0.771391880000 1.000000000000 C16 C 0.182662040000 0.714201240000 0.835910910000 1.000000000000 C17 C 0.202790590000 0.601382430000 0.870957260000 1.000000000000 N1 N 0.202869770000 1.057294020000 0.871507750000 1.000000000000 N2 N 0.126219890000 1.058776580000 0.738037410000 1.000000000000 N3 N 0.049525950000 1.060659260000 0.605027510000 1.000000000000 N4 N 0.087871780000 0.605398290000 0.670960170000 1.000000000000 N5 N 0.164439760000 0.603704560000 0.803965220000 1.000000000000 H1 H 0.236980950000 0.636259510000 0.930715160000 1.000000000000 H2 H 0.235556240000 1.035136340000 0.928514660000 1.000000000000 H3 H 0.164525750000 1.233418640000 0.804697940000 1.000000000000 H4 H 0.087975170000 1.235103080000 0.671629250000 1.000000000000 H5 H 0.016801930000 1.039934610000 0.548259920000 1.000000000000 H6 H 0.015236110000 0.641118170000 0.545392740000 1.000000000000 H7 H 0.049866670000 0.431146490000 0.605252360000 1.000000000000 H8 H 0.126123410000 0.429080110000 0.737307340000 1.000000000000 H9 H 0.202315570000 0.427795850000 0.870110300000 1.000000000000 #END data_5a_opt-QR-14-154-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.232 _cell_length_b 13.0695 _cell_length_c 17.7673 _cell_angle_alpha 90.0 _cell_angle_beta 64.5621 _cell_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 0.778878200000 0.518625640000 0.626028200000 1.000000000000 C2 C 0.550165280000 0.514260330000 0.624746630000 1.000000000000 C3 C 0.637752660000 0.362470320000 0.553080530000 1.000000000000 C4 C 0.570689780000 0.283373930000 0.516121100000 1.000000000000 C5 C 0.730826530000 0.202516360000 0.477626340000 1.000000000000 C6 C 0.819414050000 0.050227420000 0.405842570000 1.000000000000 C7 C 0.753710740000 -0.031230390000 0.367856920000 1.000000000000 C8 C 0.912485080000 -0.109804420000 0.330502650000 1.000000000000 C9 C 1.001631520000 -0.261695680000 0.258991810000 1.000000000000 C10 C 1.234704730000 -0.264888590000 0.256737560000 1.000000000000 C11 C 1.304791450000 -0.187926510000 0.292578860000 1.000000000000 C12 C 1.143888110000 -0.105326080000 0.331796400000 1.000000000000 C13 C 1.055849160000 0.046949960000 0.403474750000 1.000000000000 C14 C 1.122120160000 0.127283040000 0.440955850000 1.000000000000 C15 C 0.962720530000 0.207057780000 0.478919660000 1.000000000000 C16 C 0.873632460000 0.359215260000 0.550736620000 1.000000000000 C17 C 0.938145410000 0.442321780000 0.589607380000 1.000000000000 N1 N 0.480490790000 0.441178580000 0.590621690000 1.000000000000 N2 N 0.664166740000 0.126080680000 0.441987500000 1.000000000000 N3 N 0.847209460000 -0.189150220000 0.293524290000 1.000000000000 N4 N 1.211675320000 -0.030090700000 0.366803460000 1.000000000000 N5 N 1.028596700000 0.284648500000 0.515130300000 1.000000000000 H1 H 0.820429580000 0.582788770000 0.656080540000 1.000000000000 H2 H 0.423674350000 0.575666700000 0.654034660000 1.000000000000 H3 H 0.396526210000 0.283012830000 0.516495850000 1.000000000000 H4 H 0.579606980000 -0.031714640000 0.368160530000 1.000000000000 H5 H 0.946920710000 -0.323613500000 0.230144570000 1.000000000000 H6 H 1.350748200000 -0.328746000000 0.226466890000 1.000000000000 H7 H 1.477945930000 -0.185749270000 0.293097030000 1.000000000000 H8 H 1.296249240000 0.127706340000 0.440612180000 1.000000000000 H9 H 1.113381820000 0.440951480000 0.588435090000 1.000000000000 #END data_5a_opt-QR-2-2038-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.1545 _cell_length_b 6.2475 _cell_length_c 16.8088 _cell_angle_alpha 108.6397 _cell_angle_beta 116.79469999999999 _cell_angle_gamma 116.8718 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 0.754930080000 0.393195540000 0.445475920000 1.000000000000 C2 C 0.765885480000 0.637580880000 0.453493780000 1.000000000000 C3 C 0.762456900000 0.758513240000 0.596090510000 1.000000000000 C4 C 0.766070180000 0.938924430000 0.672290240000 1.000000000000 C5 C 0.758920330000 0.885112030000 0.746331770000 1.000000000000 C6 C 0.755707250000 1.005732340000 0.889423760000 1.000000000000 C7 C 0.759428250000 1.188087410000 0.967875210000 1.000000000000 C8 C 0.752496470000 1.132544530000 1.039794890000 1.000000000000 C9 C 0.749423700000 1.252091650000 1.182539530000 1.000000000000 C10 C 0.738360270000 1.013730200000 1.181623620000 1.000000000000 C11 C 0.734403880000 0.833086630000 1.107356640000 1.000000000000 C12 C 0.741341450000 0.885165810000 1.031618330000 1.000000000000 C13 C 0.744343080000 0.763951760000 0.888517170000 1.000000000000 C14 C 0.740614690000 0.582567920000 0.811114520000 1.000000000000 C15 C 0.747710170000 0.637126070000 0.738087640000 1.000000000000 C16 C 0.751150090000 0.517238240000 0.595162980000 1.000000000000 C17 C 0.747697240000 0.333901390000 0.515206850000 1.000000000000 N1 N 0.769594460000 0.812344040000 0.524053580000 1.000000000000 N2 N 0.762643230000 1.061447030000 0.820050390000 1.000000000000 N3 N 0.756235930000 1.311527590000 1.116263740000 1.000000000000 N4 N 0.737460700000 0.709317690000 0.959021220000 1.000000000000 N5 N 0.744077380000 0.460041750000 0.663302510000 1.000000000000 H1 H 0.752692160000 0.260231140000 0.383886020000 1.000000000000 H2 H 0.771627830000 0.683536410000 0.397354890000 1.000000000000 H3 H 0.774297590000 1.120871710000 0.675575960000 1.000000000000 H4 H 0.767649910000 1.370140240000 0.971260420000 1.000000000000 H5 H 0.752506950000 1.395658520000 1.242240690000 1.000000000000 H6 H 0.733426080000 0.982164390000 1.240309080000 1.000000000000 H7 H 0.726267520000 0.649658630000 1.102370810000 1.000000000000 H8 H 0.732392050000 0.400596610000 0.807772630000 1.000000000000 H9 H 0.739431020000 0.153261890000 0.513556690000 1.000000000000 #END data_5a_opt-QR-15-8573-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.931 _cell_length_b 6.2368 _cell_length_c 16.5428 _cell_angle_alpha 90.0 _cell_angle_beta 97.5091 _cell_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 0.440378150000 0.482276440000 0.940438790000 1.000000000000 C2 C 0.439871960000 0.712240620000 0.945002390000 1.000000000000 C3 C 0.366444370000 0.713080180000 1.015258320000 1.000000000000 C4 C 0.328966920000 0.825567530000 1.053102410000 1.000000000000 C5 C 0.289102810000 0.713104090000 1.089286900000 1.000000000000 C6 C 0.215497120000 0.713060670000 1.159823160000 1.000000000000 C7 C 0.176922910000 0.825483830000 1.198787820000 1.000000000000 C8 C 0.138203760000 0.712943390000 1.233971210000 1.000000000000 C9 C 0.064839690000 0.712009260000 1.304348690000 1.000000000000 C10 C 0.061708890000 0.482057400000 1.303293040000 1.000000000000 C11 C 0.098077800000 0.367906910000 1.266349020000 1.000000000000 C12 C 0.138724130000 0.480264940000 1.229289050000 1.000000000000 C13 C 0.212267660000 0.479882710000 1.158722970000 1.000000000000 C14 C 0.250302380000 0.367535990000 1.120280580000 1.000000000000 C15 C 0.289632550000 0.479919730000 1.084586710000 1.000000000000 C16 C 0.363227300000 0.480403100000 1.014161390000 1.000000000000 C17 C 0.402664190000 0.368106040000 0.974477680000 1.000000000000 N1 N 0.405299620000 0.823869400000 0.980075210000 1.000000000000 N2 N 0.252940270000 0.823572160000 1.125920070000 1.000000000000 N3 N 0.100664040000 0.823685250000 1.271959060000 1.000000000000 N4 N 0.174266310000 0.369455310000 1.193192780000 1.000000000000 N5 N 0.326372500000 0.369544830000 1.047434430000 1.000000000000 H1 H 0.470891120000 0.403747380000 0.909877270000 1.000000000000 H2 H 0.470207260000 0.802471120000 0.917583260000 1.000000000000 H3 H 0.329983730000 0.999044430000 1.055179610000 1.000000000000 H4 H 0.177880140000 0.998959070000 1.200925870000 1.000000000000 H5 H 0.035562200000 0.802186730000 1.334028210000 1.000000000000 H6 H 0.030351770000 0.403463170000 1.332024370000 1.000000000000 H7 H 0.097964070000 0.194368770000 1.263443780000 1.000000000000 H8 H 0.249320770000 0.194073360000 1.118169940000 1.000000000000 H9 H 0.400823750000 0.194563860000 0.973201390000 1.000000000000 #END data_5a_opt-QR-29-2075-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3137 _cell_length_b 6.2313 _cell_length_c 24.7791 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,-y,+z 4 1/2-x,+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.053020140000 0.581131360000 0.131395860000 1.000000000000 C2 C 0.048119170000 0.811446020000 0.133086780000 1.000000000000 C3 C -0.120272860000 0.811949760000 0.206363860000 1.000000000000 C4 C -0.208051460000 0.924448110000 0.244350390000 1.000000000000 C5 C -0.297608920000 0.811616300000 0.283596580000 1.000000000000 C6 C -0.466360150000 0.811235680000 0.357146060000 1.000000000000 C7 C -0.556610140000 0.923661110000 0.396278840000 1.000000000000 C8 C -0.643481130000 0.810801850000 0.434417010000 1.000000000000 C9 C -0.811604180000 0.809538700000 0.507773240000 1.000000000000 C10 C -0.815019200000 0.579213000000 0.509734440000 1.000000000000 C11 C -0.729783310000 0.465047040000 0.472757840000 1.000000000000 C12 C -0.638474340000 0.577767780000 0.432654020000 1.000000000000 C13 C -0.469950950000 0.577689080000 0.359126350000 1.000000000000 C14 C -0.380905060000 0.465356720000 0.320512890000 1.000000000000 C15 C -0.292615740000 0.578074540000 0.281819420000 1.000000000000 C16 C -0.123845140000 0.578905320000 0.208340400000 1.000000000000 C17 C -0.031566490000 0.466610480000 0.168426780000 1.000000000000 N1 N -0.032975200000 0.923088400000 0.168170940000 1.000000000000 N2 N -0.382305590000 0.922099860000 0.320310110000 1.000000000000 N3 N -0.731345650000 0.921525130000 0.472543770000 1.000000000000 N4 N -0.555247610000 0.466913900000 0.396533520000 1.000000000000 N5 N -0.206566140000 0.467697480000 0.244542250000 1.000000000000 H1 H 0.124319980000 0.502617930000 0.100547460000 1.000000000000 H2 H 0.116200630000 0.901943000000 0.103278210000 1.000000000000 H3 H -0.208621040000 1.098182030000 0.244228130000 1.000000000000 H4 H -0.557299610000 1.097405690000 0.396201190000 1.000000000000 H5 H -0.880188850000 0.899728090000 0.537519810000 1.000000000000 H6 H -0.885558680000 0.500362200000 0.540712340000 1.000000000000 H7 H -0.727149330000 0.291231730000 0.472012670000 1.000000000000 H8 H -0.380308190000 0.291617890000 0.320637570000 1.000000000000 H9 H -0.032911830000 0.292789170000 0.169394520000 1.000000000000 #END data_5a_opt-QR-2-11956-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.4313 _cell_length_b 11.637 _cell_length_c 6.2463 _cell_angle_alpha 81.8401 _cell_angle_beta 105.9851 _cell_angle_gamma 82.18 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 0.053272950000 0.811952700000 0.315160960000 1.000000000000 C2 C 0.063311930000 0.810522030000 0.090212560000 1.000000000000 C3 C 0.208294650000 0.953971150000 0.110065200000 1.000000000000 C4 C 0.286699740000 1.026001380000 0.010510250000 1.000000000000 C5 C 0.361080650000 1.105068900000 0.131904290000 1.000000000000 C6 C 0.506607880000 1.248851120000 0.152790260000 1.000000000000 C7 C 0.587332290000 1.323014340000 0.053680620000 1.000000000000 C8 C 0.659566420000 1.399806570000 0.174847370000 1.000000000000 C9 C 0.804769820000 1.543121330000 0.196625310000 1.000000000000 C10 C 0.801945490000 1.551646290000 0.422622170000 1.000000000000 C11 C 0.725479840000 1.481809750000 0.524035090000 1.000000000000 C12 C 0.649324100000 1.401234330000 0.402435450000 1.000000000000 C13 C 0.503740460000 1.257613720000 0.381911710000 1.000000000000 C14 C 0.424094230000 1.184499020000 0.481088190000 1.000000000000 C15 C 0.350762290000 1.106489700000 0.359943760000 1.000000000000 C16 C 0.205447920000 0.962703480000 0.338710380000 1.000000000000 C17 C 0.123232410000 0.886840420000 0.437549070000 1.000000000000 N1 N 0.135967140000 0.876895640000 -0.009300460000 1.000000000000 N2 N 0.436957730000 1.174550890000 0.034014800000 1.000000000000 N3 N 0.738251860000 1.471976850000 0.077136290000 1.000000000000 N4 N 0.574553700000 1.332992040000 0.500775750000 1.000000000000 N5 N 0.273800470000 1.035885490000 0.457587100000 1.000000000000 H1 H -0.009974940000 0.753164640000 0.383463120000 1.000000000000 H2 H 0.006991450000 0.750316640000 -0.006654500000 1.000000000000 H3 H 0.291444640000 1.022220340000 -0.159607110000 1.000000000000 H4 H 0.592166860000 1.319332900000 -0.116438100000 1.000000000000 H5 H 0.866254220000 1.599354490000 0.116667720000 1.000000000000 H6 H 0.861038980000 1.613701100000 0.508502770000 1.000000000000 H7 H 0.719000880000 1.483825040000 0.693987160000 1.000000000000 H8 H 0.419304060000 1.188225150000 0.651206250000 1.000000000000 H9 H 0.120146430000 0.892238160000 0.607984190000 1.000000000000 #END data_5a_opt-QR-2-14107-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.9843 _cell_length_b 6.2503 _cell_length_c 15.901 _cell_angle_alpha 94.138 _cell_angle_beta 123.1733 _cell_angle_gamma 61.953900000000004 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 0.242239000000 0.471685770000 0.524894220000 1.000000000000 C2 C 0.229951190000 0.708082380000 0.518220260000 1.000000000000 C3 C 0.234361460000 0.681970330000 0.374937010000 1.000000000000 C4 C 0.230589540000 0.783949170000 0.299040700000 1.000000000000 C5 C 0.238919970000 0.653638090000 0.223963620000 1.000000000000 C6 C 0.243121100000 0.626687840000 0.080194710000 1.000000000000 C7 C 0.239275400000 0.728257950000 0.002066220000 1.000000000000 C8 C 0.247386830000 0.598403460000 -0.070858340000 1.000000000000 C9 C 0.251429600000 0.570729880000 -0.214250050000 1.000000000000 C10 C 0.263869570000 0.333035090000 -0.214712000000 1.000000000000 C11 C 0.268006220000 0.228828170000 -0.140789100000 1.000000000000 C12 C 0.259867240000 0.359180930000 -0.064047160000 1.000000000000 C13 C 0.255876580000 0.385577310000 0.079697130000 1.000000000000 C14 C 0.259745940000 0.283874710000 0.156793250000 1.000000000000 C15 C 0.251480340000 0.413872990000 0.230838360000 1.000000000000 C16 C 0.247057020000 0.441390130000 0.374449310000 1.000000000000 C17 C 0.250629870000 0.340347570000 0.454130410000 1.000000000000 N1 N 0.226056780000 0.810229660000 0.448004580000 1.000000000000 N2 N 0.235042450000 0.754075610000 0.150590120000 1.000000000000 N3 N 0.243488580000 0.698667760000 -0.147007610000 1.000000000000 N4 N 0.263924060000 0.258090740000 0.008194210000 1.000000000000 N5 N 0.255268930000 0.313753040000 0.305304490000 1.000000000000 H1 H 0.244518980000 0.402143690000 0.586318580000 1.000000000000 H2 H 0.223285030000 0.812053670000 0.575175160000 1.000000000000 H3 H 0.221343590000 0.962715150000 0.296790850000 1.000000000000 H4 H 0.230028420000 0.907020280000 -0.000303810000 1.000000000000 H5 H 0.248219480000 0.652844350000 -0.273708130000 1.000000000000 H6 H 0.269682010000 0.240831570000 -0.274127590000 1.000000000000 H7 H 0.277134450000 0.050335370000 -0.136811020000 1.000000000000 H8 H 0.268989440000 0.105116470000 0.159114530000 1.000000000000 H9 H 0.259914010000 0.161206780000 0.454766610000 1.000000000000 #END data_5a_opt-QR-14-5829-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.9163 _cell_length_b 21.6134 _cell_length_c 7.1797 _cell_angle_alpha 90.0 _cell_angle_beta 65.3965 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,-y,-z 2 +x,+y,+z 3 -x,1/2+y,1/2-z 4 +x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.013183710000 0.699140230000 0.846821030000 1.000000000000 C2 C -0.117135260000 0.677351210000 1.032804040000 1.000000000000 C3 C -0.195825930000 0.603334590000 0.862611190000 1.000000000000 C4 C -0.299229710000 0.555187030000 0.866980260000 1.000000000000 C5 C -0.278177750000 0.525411040000 0.682636250000 1.000000000000 C6 C -0.356469100000 0.451208130000 0.511284190000 1.000000000000 C7 C -0.460945150000 0.401898480000 0.513002700000 1.000000000000 C8 C -0.438577490000 0.373230340000 0.331246970000 1.000000000000 C9 C -0.516077260000 0.299274990000 0.159682110000 1.000000000000 C10 C -0.389602590000 0.317393530000 -0.034773640000 1.000000000000 C11 C -0.286501380000 0.364662370000 -0.042990530000 1.000000000000 C12 C -0.306736560000 0.395319800000 0.143125490000 1.000000000000 C13 C -0.228331320000 0.469561240000 0.314017930000 1.000000000000 C14 C -0.124452920000 0.518319510000 0.311125980000 1.000000000000 C15 C -0.146040940000 0.547566660000 0.494131640000 1.000000000000 C16 C -0.067940660000 0.621653400000 0.665811440000 1.000000000000 C17 C 0.037464040000 0.671736340000 0.666133590000 1.000000000000 N1 N -0.216945460000 0.632199670000 1.043193920000 1.000000000000 N2 N -0.378996810000 0.478706350000 0.688379120000 1.000000000000 N3 N -0.541004610000 0.325087890000 0.333953440000 1.000000000000 N4 N -0.206408190000 0.441459750000 0.135691750000 1.000000000000 N5 N -0.044659220000 0.594814440000 0.489812680000 1.000000000000 H1 H 0.090018960000 0.737114010000 0.853900060000 1.000000000000 H2 H -0.135743930000 0.699546280000 1.176798920000 1.000000000000 H3 H -0.396069690000 0.540177430000 1.010513510000 1.000000000000 H4 H -0.557873160000 0.386834490000 0.656400410000 1.000000000000 H5 H -0.598094550000 0.261393640000 0.164925980000 1.000000000000 H6 H -0.378542830000 0.292987200000 -0.171755130000 1.000000000000 H7 H -0.188637290000 0.380557700000 -0.184519020000 1.000000000000 H8 H -0.027578740000 0.533351630000 0.167666380000 1.000000000000 H9 H 0.133473240000 0.685901650000 0.520594200000 1.000000000000 #END data_5a_opt-QR-9-2831-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2258 _cell_length_b 48.2462 _cell_length_c 5.2925 _cell_angle_alpha 90.0 _cell_angle_beta 53.8554 _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 0.234100820000 1.030767770000 0.704631220000 1.000000000000 C2 C 0.007880750000 1.031668250000 0.696019520000 1.000000000000 C3 C 0.178946880000 1.068219760000 0.353064680000 1.000000000000 C4 C 0.155420640000 1.087185460000 0.175013560000 1.000000000000 C5 C 0.360087680000 1.106714730000 -0.008362660000 1.000000000000 C6 C 0.532683350000 1.143344740000 -0.352610330000 1.000000000000 C7 C 0.511955790000 1.162863610000 -0.536098630000 1.000000000000 C8 C 0.714131800000 1.181816670000 -0.714408710000 1.000000000000 C9 C 0.887237050000 1.218322080000 -1.057923070000 1.000000000000 C10 C 1.122009970000 1.219236190000 -1.066402550000 1.000000000000 C11 C 1.149520360000 1.200810370000 -0.892989710000 1.000000000000 C12 C 0.942928950000 1.180898850000 -0.705527960000 1.000000000000 C13 C 0.770750740000 1.144300920000 -0.361239340000 1.000000000000 C14 C 0.792661190000 1.125047760000 -0.180251180000 1.000000000000 C15 C 0.589318990000 1.105790260000 0.000662120000 1.000000000000 C16 C 0.416476790000 1.069164080000 0.344493590000 1.000000000000 C17 C 0.435312790000 1.049223090000 0.531578930000 1.000000000000 N1 N -0.021544290000 1.049192400000 0.531503130000 1.000000000000 N2 N 0.335663190000 1.125022110000 -0.180544340000 1.000000000000 N3 N 0.692726570000 1.200814020000 -0.893202530000 1.000000000000 N4 N 0.969074770000 1.162896470000 -0.536026940000 1.000000000000 N5 N 0.612382330000 1.087195360000 0.175429950000 1.000000000000 H1 H 0.240408100000 1.015360220000 0.849111750000 1.000000000000 H2 H -0.152349890000 1.016827130000 0.835265940000 1.000000000000 H3 H -0.018549620000 1.087175330000 0.175181280000 1.000000000000 H4 H 0.338089150000 1.162879320000 -0.536180140000 1.000000000000 H5 H 0.866721860000 1.233146010000 -1.197361480000 1.000000000000 H6 H 1.273367410000 1.234621330000 -1.211248300000 1.000000000000 H7 H 1.321521050000 1.200372700000 -0.889097570000 1.000000000000 H8 H 0.966564140000 1.125047810000 -0.180292890000 1.000000000000 H9 H 0.611349310000 1.049643330000 0.527439670000 1.000000000000 #END data_5a_opt-QR-14-3828-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.2967 _cell_length_b 12.4767 _cell_length_c 8.4242 _cell_angle_alpha 90.0 _cell_angle_beta 99.5259 _cell_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 0.118343540000 0.185081700000 0.595079020000 1.000000000000 C2 C 0.122090580000 0.070042230000 0.591906430000 1.000000000000 C3 C 0.269945330000 0.069628550000 0.457952220000 1.000000000000 C4 C 0.346738070000 0.013344090000 0.388505940000 1.000000000000 C5 C 0.425748140000 0.069604880000 0.316924790000 1.000000000000 C6 C 0.574122200000 0.069620280000 0.182768420000 1.000000000000 C7 C 0.653226170000 0.013375860000 0.111390950000 1.000000000000 C8 C 0.730032570000 0.069663310000 0.041956980000 1.000000000000 C9 C 0.878035150000 0.070107690000 -0.091691280000 1.000000000000 C10 C 0.881632590000 0.185137380000 -0.095111580000 1.000000000000 C11 C 0.806902810000 0.242239090000 -0.027744430000 1.000000000000 C12 C 0.726157940000 0.186048090000 0.045166840000 1.000000000000 C13 C 0.577800510000 0.186263940000 0.179132020000 1.000000000000 C14 C 0.499767750000 0.242464440000 0.249538490000 1.000000000000 C15 C 0.421833490000 0.186255150000 0.320134350000 1.000000000000 C16 C 0.273608340000 0.186018480000 0.454364780000 1.000000000000 C17 C 0.192910570000 0.242196170000 0.527397590000 1.000000000000 N1 N 0.193045460000 0.014213230000 0.527761960000 1.000000000000 N2 N 0.499985600000 0.014339930000 0.249948630000 1.000000000000 N3 N 0.807108720000 0.014259870000 -0.027510410000 1.000000000000 N4 N 0.653101740000 0.241493960000 0.110971280000 1.000000000000 N5 N 0.346481640000 0.241475270000 0.388201040000 1.000000000000 H1 H 0.056011890000 0.224368090000 0.651535180000 1.000000000000 H2 H 0.062081570000 0.024921650000 0.646351630000 1.000000000000 H3 H 0.346721870000 -0.073423150000 0.388612830000 1.000000000000 H4 H 0.653317020000 -0.073396090000 0.111371430000 1.000000000000 H5 H 0.938149180000 0.024987380000 -0.145904070000 1.000000000000 H6 H 0.944029520000 0.224439340000 -0.151428290000 1.000000000000 H7 H 0.805142180000 0.329058340000 -0.026193330000 1.000000000000 H8 H 0.499753580000 0.329235060000 0.249491890000 1.000000000000 H9 H 0.194628980000 0.329006430000 0.525793730000 1.000000000000 #END data_5a_opt-QR-15-13398-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 24.1218 _cell_length_b 12.4785 _cell_length_c 8.6209 _cell_angle_alpha 90.0 _cell_angle_beta 79.7351 _cell_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 0.059397370000 0.816369090000 0.402997660000 1.000000000000 C2 C 0.061208300000 0.931389630000 0.406434000000 1.000000000000 C3 C 0.135073850000 0.931821490000 0.541047130000 1.000000000000 C4 C 0.173391770000 0.988104650000 0.610979830000 1.000000000000 C5 C 0.212898970000 0.931860520000 0.682802430000 1.000000000000 C6 C 0.287021480000 0.931845840000 0.817623080000 1.000000000000 C7 C 0.326502200000 0.988096120000 0.889494610000 1.000000000000 C8 C 0.364904450000 0.931819540000 0.959157410000 1.000000000000 C9 C 0.438843630000 0.931391100000 1.093471530000 1.000000000000 C10 C 0.440710130000 0.816369840000 1.096666680000 1.000000000000 C11 C 0.403414620000 0.759258800000 1.028821850000 1.000000000000 C12 C 0.363040960000 0.815448650000 0.955656570000 1.000000000000 C13 C 0.288928390000 0.815234610000 0.821032860000 1.000000000000 C14 C 0.249979420000 0.759027800000 0.750123450000 1.000000000000 C15 C 0.211006040000 0.815228250000 0.679304430000 1.000000000000 C16 C 0.136968680000 0.815449840000 0.544412980000 1.000000000000 C17 C 0.096684120000 0.759265080000 0.470876650000 1.000000000000 N1 N 0.096613830000 0.987226880000 0.471021740000 1.000000000000 N2 N 0.249946450000 0.987109390000 0.750226720000 1.000000000000 N3 N 0.403381090000 0.987231490000 1.029109210000 1.000000000000 N4 N 0.326575110000 0.760003630000 0.889401330000 1.000000000000 N5 N 0.173400050000 0.760001280000 0.610778260000 1.000000000000 H1 H 0.028287890000 0.777083900000 0.346160480000 1.000000000000 H2 H 0.031206880000 0.976502240000 0.351809290000 1.000000000000 H3 H 0.173327130000 1.074854940000 0.611056820000 1.000000000000 H4 H 0.326493240000 1.074857290000 0.889698120000 1.000000000000 H5 H 0.468854570000 0.976502710000 1.148079630000 1.000000000000 H6 H 0.471911730000 0.777094080000 1.153189150000 1.000000000000 H7 H 0.402596050000 0.672465130000 1.027070430000 1.000000000000 H8 H 0.250011490000 0.672277510000 0.749987140000 1.000000000000 H9 H 0.097603630000 0.672460170000 0.472303210000 1.000000000000 #END data_5a_opt-QR-2-10327-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 19.8752 _cell_length_b 6.2436 _cell_length_c 6.6865 _cell_angle_alpha 128.0261 _cell_angle_beta 86.2041 _cell_angle_gamma 99.8397 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 0.437718460000 0.376367260000 0.150794650000 1.000000000000 C2 C 0.433117430000 0.143979800000 0.150357770000 1.000000000000 C3 C 0.360916440000 -0.132206620000 -0.206184350000 1.000000000000 C4 C 0.322078780000 -0.385498980000 -0.387144340000 1.000000000000 C5 C 0.284891550000 -0.422363000000 -0.581866350000 1.000000000000 C6 C 0.212562530000 -0.698571780000 -0.939619980000 1.000000000000 C7 C 0.172658770000 -0.956066050000 -1.126185570000 1.000000000000 C8 C 0.136626600000 -0.988729570000 -1.315541210000 1.000000000000 C9 C 0.064562480000 -1.263344500000 -1.672420580000 1.000000000000 C10 C 0.065597910000 -1.044646070000 -1.689714280000 1.000000000000 C11 C 0.103364210000 -0.793600720000 -1.513781430000 1.000000000000 C12 C 0.141293770000 -0.753454370000 -1.314888250000 1.000000000000 C13 C 0.213541500000 -0.476874180000 -0.957210910000 1.000000000000 C14 C 0.252924720000 -0.221477620000 -0.773273640000 1.000000000000 C15 C 0.289565770000 -0.186522490000 -0.581143700000 1.000000000000 C16 C 0.361909370000 0.089031250000 -0.223697180000 1.000000000000 C17 C 0.402673910000 0.349421130000 -0.033308010000 1.000000000000 N1 N 0.397139900000 -0.097577700000 -0.016582780000 1.000000000000 N2 N 0.247404600000 -0.668859340000 -0.756721150000 1.000000000000 N3 N 0.097764540000 -1.240758530000 -1.497226130000 1.000000000000 N4 N 0.178180160000 -0.508825750000 -1.142900770000 1.000000000000 N5 N 0.327649030000 0.061995040000 -0.403561690000 1.000000000000 H1 H 0.469121000000 0.569448960000 0.298150710000 1.000000000000 H2 H 0.461336890000 0.167280860000 0.298412880000 1.000000000000 H3 H 0.319970470000 -0.555496940000 -0.380613660000 1.000000000000 H4 H 0.170484810000 -1.126288200000 -1.119896180000 1.000000000000 H5 H 0.034196120000 -1.463675250000 -1.814007170000 1.000000000000 H6 H 0.036207450000 -1.083742050000 -1.843050770000 1.000000000000 H7 H 0.106370440000 -0.620212440000 -1.516019260000 1.000000000000 H8 H 0.255058440000 -0.051374650000 -0.779685650000 1.000000000000 H9 H 0.403982920000 0.516351740000 -0.043910760000 1.000000000000 #END data_5a_opt-QR-15-5232-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3525 _cell_length_b 6.2337 _cell_length_c 49.1936 _cell_angle_alpha 90.0 _cell_angle_beta 91.0666 _cell_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 0.186020580000 0.613698220000 0.529203080000 1.000000000000 C2 C 0.190361320000 0.383459910000 0.530108080000 1.000000000000 C3 C 0.363883560000 0.382542890000 0.566778380000 1.000000000000 C4 C 0.453941040000 0.269882270000 0.585817070000 1.000000000000 C5 C 0.546616130000 0.382450310000 0.605422010000 1.000000000000 C6 C 0.720470580000 0.382418010000 0.642226990000 1.000000000000 C7 C 0.813115900000 0.269799740000 0.661833360000 1.000000000000 C8 C 0.903034950000 0.382419060000 0.680894470000 1.000000000000 C9 C 1.076280450000 0.383262570000 0.717604950000 1.000000000000 C10 C 1.080562260000 0.613485190000 0.718521400000 1.000000000000 C11 C 0.993083750000 0.727828600000 0.700004170000 1.000000000000 C12 C 0.898613930000 0.615386540000 0.679965500000 1.000000000000 C13 C 0.724980630000 0.615863460000 0.643162490000 1.000000000000 C14 C 0.633585820000 0.728380700000 0.623822890000 1.000000000000 C15 C 0.542226850000 0.615905530000 0.604473700000 1.000000000000 C16 C 0.368327830000 0.615484860000 0.567713430000 1.000000000000 C17 C 0.273611760000 0.727973760000 0.547712530000 1.000000000000 N1 N 0.273576150000 0.271675470000 0.547689160000 1.000000000000 N2 N 0.633534970000 0.271797940000 0.623821820000 1.000000000000 N3 N 0.993192950000 0.271515900000 0.699999280000 1.000000000000 N4 N 0.813198920000 0.726386610000 0.661853980000 1.000000000000 N5 N 0.453942350000 0.726454980000 0.585797330000 1.000000000000 H1 H 0.112857970000 0.692346850000 0.513751170000 1.000000000000 H2 H 0.119882750000 0.293174440000 0.515217190000 1.000000000000 H3 H 0.453964670000 0.096209920000 0.585788670000 1.000000000000 H4 H 0.813270360000 0.096132220000 0.661831310000 1.000000000000 H5 H 1.146655100000 0.292950740000 0.732499520000 1.000000000000 H6 H 1.153500040000 0.692130760000 0.734003350000 1.000000000000 H7 H 0.990942250000 0.901562700000 0.699584650000 1.000000000000 H8 H 0.633510410000 0.902033310000 0.623838890000 1.000000000000 H9 H 0.275567110000 0.901728420000 0.548154640000 1.000000000000 #END data_5a_opt-QR-2-9480-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2415 _cell_length_b 15.0002 _cell_length_c 8.098 _cell_angle_alpha 118.79370000000002 _cell_angle_beta 74.8555 _cell_angle_gamma 100.5008 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 0.245331720000 0.516664850000 0.794591760000 1.000000000000 C2 C 0.018494180000 0.515893360000 0.784747720000 1.000000000000 C3 C 0.050977220000 0.371896410000 0.494184170000 1.000000000000 C4 C -0.043106680000 0.298518930000 0.342079420000 1.000000000000 C5 C 0.086028540000 0.220139180000 0.188127380000 1.000000000000 C6 C 0.119393910000 0.075638290000 -0.103152770000 1.000000000000 C7 C 0.025824510000 0.000008950000 -0.259630170000 1.000000000000 C8 C 0.154438990000 -0.076211580000 -0.409063370000 1.000000000000 C9 C 0.188512160000 -0.220359960000 -0.699418640000 1.000000000000 C10 C 0.416985970000 -0.226783540000 -0.703981990000 1.000000000000 C11 C 0.513263830000 -0.155420650000 -0.556114570000 1.000000000000 C12 C 0.383953910000 -0.075370990000 -0.399030260000 1.000000000000 C13 C 0.351120270000 0.069095340000 -0.107974630000 1.000000000000 C14 C 0.444816250000 0.143670180000 0.046387130000 1.000000000000 C15 C 0.316040250000 0.221008110000 0.198204220000 1.000000000000 C16 C 0.282186810000 0.365381420000 0.489412390000 1.000000000000 C17 C 0.375202710000 0.442575980000 0.649253640000 1.000000000000 N1 N -0.076049700000 0.448192210000 0.644138330000 1.000000000000 N2 N -0.006697050000 0.149237630000 0.041246770000 1.000000000000 N3 N 0.062062560000 -0.149869960000 -0.561446280000 1.000000000000 N4 N 0.477327980000 -0.005630260000 -0.254586540000 1.000000000000 N5 N 0.408386520000 0.293011890000 0.347350300000 1.000000000000 H1 H 0.309001330000 0.576385990000 0.917992250000 1.000000000000 H2 H -0.084341180000 0.575484000000 0.901693060000 1.000000000000 H3 H -0.214811210000 0.300728310000 0.340166220000 1.000000000000 H4 H -0.145871420000 0.002104780000 -0.261771240000 1.000000000000 H5 H 0.112722060000 -0.277780660000 -0.818352000000 1.000000000000 H6 H 0.508723020000 -0.288517350000 -0.825407590000 1.000000000000 H7 H 0.684619000000 -0.155892550000 -0.550650660000 1.000000000000 H8 H 0.616514410000 0.141541350000 0.048423990000 1.000000000000 H9 H 0.547343150000 0.438727020000 0.647870660000 1.000000000000 #END data_5a_opt-QR-2-3569-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.2362 _cell_length_b 15.1604 _cell_length_c 6.2466 _cell_angle_alpha 120.4561 _cell_angle_beta 106.6036 _cell_angle_gamma 86.3811 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 0.979838780000 0.280094100000 0.964477560000 1.000000000000 C2 C 0.968064940000 0.280552960000 1.190063430000 1.000000000000 C3 C 0.822560030000 0.423975150000 1.311933400000 1.000000000000 C4 C 0.743053990000 0.496923320000 1.483683390000 1.000000000000 C5 C 0.669230660000 0.575068870000 1.439443140000 1.000000000000 C6 C 0.523173550000 0.718838070000 1.560649640000 1.000000000000 C7 C 0.441312900000 0.793938340000 1.734071420000 1.000000000000 C8 C 0.369624910000 0.869831560000 1.687824720000 1.000000000000 C9 C 0.223861440000 1.013152130000 1.807701270000 1.000000000000 C10 C 0.228370540000 1.019779710000 1.588075700000 1.000000000000 C11 C 0.305992710000 0.948994100000 1.416625870000 1.000000000000 C12 C 0.381630280000 0.869324400000 1.459560770000 1.000000000000 C13 C 0.527759130000 0.725667500000 1.338092550000 1.000000000000 C14 C 0.608536830000 0.651621100000 1.165642840000 1.000000000000 C15 C 0.681313070000 0.574545470000 1.210695260000 1.000000000000 C16 C 0.827159610000 0.430769830000 1.089841390000 1.000000000000 C17 C 0.910481510000 0.354007920000 0.915030060000 1.000000000000 N1 N 0.894338810000 0.347829450000 1.356147870000 1.000000000000 N2 N 0.592266410000 0.645467180000 1.606978230000 1.000000000000 N3 N 0.289816130000 0.942924020000 1.857853130000 1.000000000000 N4 N 0.457502290000 0.800142430000 1.292739550000 1.000000000000 N5 N 0.759372200000 0.503022350000 1.042275940000 1.000000000000 H1 H 1.043882040000 0.220657240000 0.837362560000 1.000000000000 H2 H 1.023928040000 0.221095290000 1.228225080000 1.000000000000 H3 H 0.737022730000 0.494555830000 1.651598530000 1.000000000000 H4 H 0.435186890000 0.791690960000 1.902091840000 1.000000000000 H5 H 0.161494490000 1.070135310000 1.944055440000 1.000000000000 H6 H 0.169638270000 1.081214460000 1.562856190000 1.000000000000 H7 H 0.313751610000 0.949589220000 1.247124660000 1.000000000000 H8 H 0.614625080000 0.653922520000 0.997679160000 1.000000000000 H9 H 0.914843900000 0.358002580000 0.748404760000 1.000000000000 #END data_5a_opt-QR-14-6403-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2386 _cell_length_b 12.9496 _cell_length_c 17.488 _cell_angle_alpha 90.0 _cell_angle_beta 64.6565 _cell_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 0.911689210000 0.610995270000 0.455179920000 1.000000000000 C2 C 0.685548030000 0.607598480000 0.451982350000 1.000000000000 C3 C 0.856707660000 0.612908330000 0.306970440000 1.000000000000 C4 C 0.833268970000 0.613939270000 0.231887120000 1.000000000000 C5 C 1.037881590000 0.618459740000 0.154193990000 1.000000000000 C6 C 1.210434330000 0.623661900000 0.008757100000 1.000000000000 C7 C 1.189691500000 0.624680490000 -0.068539170000 1.000000000000 C8 C 1.391746110000 0.629034320000 -0.144019690000 1.000000000000 C9 C 1.564677550000 0.634151400000 -0.289037500000 1.000000000000 C10 C 1.799361940000 0.637778790000 -0.293037050000 1.000000000000 C11 C 1.826935830000 0.636960250000 -0.220044590000 1.000000000000 C12 C 1.620498160000 0.632510900000 -0.140738060000 1.000000000000 C13 C 1.448485700000 0.627409280000 0.004637560000 1.000000000000 C14 C 1.470381850000 0.626409440000 0.080866380000 1.000000000000 C15 C 1.267114150000 0.621945260000 0.157509730000 1.000000000000 C16 C 1.094212400000 0.616638940000 0.302876260000 1.000000000000 C17 C 1.112907180000 0.615429330000 0.381807490000 1.000000000000 N1 N 0.656192040000 0.608432620000 0.382634230000 1.000000000000 N2 N 1.013456420000 0.619346820000 0.081664830000 1.000000000000 N3 N 1.370312090000 0.630008070000 -0.219313200000 1.000000000000 N4 N 1.646699940000 0.631722970000 -0.069385500000 1.000000000000 N5 N 1.290134380000 0.620975540000 0.231159840000 1.000000000000 H1 H 0.917892210000 0.609920280000 0.516161430000 1.000000000000 H2 H 0.525319540000 0.604053560000 0.511019540000 1.000000000000 H3 H 0.659390680000 0.611317760000 0.232253030000 1.000000000000 H4 H 1.015956850000 0.622083980000 -0.068292640000 1.000000000000 H5 H 1.544168180000 0.634856050000 -0.347777640000 1.000000000000 H6 H 1.950609890000 0.641087550000 -0.354306030000 1.000000000000 H7 H 1.998803320000 0.639487330000 -0.218662730000 1.000000000000 H8 H 1.644189690000 0.629023430000 0.080571570000 1.000000000000 H9 H 1.288811100000 0.618100710000 0.379798060000 1.000000000000 #END data_5a_opt-QR-15-13105-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.4554 _cell_length_b 6.2452 _cell_length_c 18.5607 _cell_angle_alpha 90.0 _cell_angle_beta 100.3137 _cell_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 0.472758970000 0.505046510000 0.657533370000 1.000000000000 C2 C 0.472754200000 0.734520140000 0.652307440000 1.000000000000 C3 C 0.544984880000 0.732062590000 0.579217720000 1.000000000000 C4 C 0.581612050000 0.842644130000 0.539626610000 1.000000000000 C5 C 0.621050590000 0.728607370000 0.502207090000 1.000000000000 C6 C 0.693441270000 0.725254870000 0.428866010000 1.000000000000 C7 C 0.731138910000 0.835723310000 0.388095250000 1.000000000000 C8 C 0.769439210000 0.721666850000 0.351767820000 1.000000000000 C9 C 0.841589340000 0.717436200000 0.278583860000 1.000000000000 C10 C 0.845138310000 0.487800360000 0.280166290000 1.000000000000 C11 C 0.809623870000 0.375521320000 0.318796640000 1.000000000000 C12 C 0.769413480000 0.489499250000 0.357089390000 1.000000000000 C13 C 0.697114260000 0.492412030000 0.430467640000 1.000000000000 C14 C 0.659950260000 0.382014390000 0.470695330000 1.000000000000 C15 C 0.621026160000 0.495937040000 0.507569760000 1.000000000000 C16 C 0.548635160000 0.499721720000 0.580838830000 1.000000000000 C17 C 0.510087540000 0.389403550000 0.622342090000 1.000000000000 N1 N 0.506540400000 0.844359160000 0.615603130000 1.000000000000 N2 N 0.656383340000 0.837226420000 0.463892410000 1.000000000000 N3 N 0.806127810000 0.830488350000 0.312015460000 1.000000000000 N4 N 0.734706780000 0.380496090000 0.394858260000 1.000000000000 N5 N 0.585128530000 0.387425410000 0.546442100000 1.000000000000 H1 H 0.442899200000 0.428049520000 0.689476600000 1.000000000000 H2 H 0.442739830000 0.825913860000 0.680634400000 1.000000000000 H3 H 0.580258050000 1.015799840000 0.537105900000 1.000000000000 H4 H 0.729836090000 1.008868940000 0.385531950000 1.000000000000 H5 H 0.870193770000 0.806108690000 0.247536990000 1.000000000000 H6 H 0.876136500000 0.407971890000 0.250452080000 1.000000000000 H7 H 0.810085470000 0.202339100000 0.322187870000 1.000000000000 H8 H 0.661263610000 0.208862190000 0.473238130000 1.000000000000 H9 H 0.512253490000 0.216143110000 0.624024250000 1.000000000000 #END data_5a_opt-QR-14-4653-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.1998 _cell_length_b 6.2354 _cell_length_c 22.7261 _cell_angle_alpha 90.0 _cell_angle_beta 79.9688 _cell_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 0.557886650000 0.978868760000 0.656804000000 1.000000000000 C2 C 0.559524670000 0.748697280000 0.659091110000 1.000000000000 C3 C 0.706375250000 0.746850180000 0.730922210000 1.000000000000 C4 C 0.781619660000 0.633752770000 0.768448990000 1.000000000000 C5 C 0.861008390000 0.745775610000 0.806613700000 1.000000000000 C6 C 1.008114330000 0.744801650000 0.878706600000 1.000000000000 C7 C 1.085519130000 0.631746490000 0.917363740000 1.000000000000 C8 C 1.162569080000 0.743849270000 0.954464740000 1.000000000000 C9 C 1.309168970000 0.743763830000 1.026387490000 1.000000000000 C10 C 1.314747750000 0.973888170000 1.027674670000 1.000000000000 C11 C 1.241757000000 1.088647280000 0.991129280000 1.000000000000 C12 C 1.160864410000 0.976760240000 0.952107910000 1.000000000000 C13 C 1.013951780000 0.978157260000 0.880023350000 1.000000000000 C14 C 0.937611570000 1.091123070000 0.841884960000 1.000000000000 C15 C 0.859311590000 0.979163680000 0.804243050000 1.000000000000 C16 C 0.712154870000 0.979691710000 0.732230750000 1.000000000000 C17 C 0.632980700000 1.092653020000 0.692808510000 1.000000000000 N1 N 0.628979790000 0.636505700000 0.693780580000 1.000000000000 N2 N 0.933590790000 0.634722690000 0.842904300000 1.000000000000 N3 N 1.237884840000 0.632493620000 0.992136030000 1.000000000000 N4 N 1.089565200000 1.088175340000 0.916384680000 1.000000000000 N5 N 0.785557420000 1.090160540000 0.767410990000 1.000000000000 H1 H 0.496619540000 1.057886630000 0.626371390000 1.000000000000 H2 H 0.499142480000 0.658803210000 0.630127470000 1.000000000000 H3 H 0.780123790000 0.460136110000 0.768783870000 1.000000000000 H4 H 1.084137850000 0.458148150000 0.917746710000 1.000000000000 H5 H 1.367913210000 0.653109450000 1.055770720000 1.000000000000 H6 H 1.377149450000 1.052104950000 1.057842460000 1.000000000000 H7 H 1.241440750000 1.262340730000 0.989940530000 1.000000000000 H8 H 0.939053280000 1.264729200000 0.841520600000 1.000000000000 H9 H 0.636140540000 1.266300880000 0.693306550000 1.000000000000 #END data_5a_opt-QR-33-1557-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.6545 _cell_length_b 11.8958 _cell_length_c 6.239 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.758010630000 0.205757020000 0.882634330000 1.000000000000 C2 C 0.759481060000 0.209624140000 0.652567390000 1.000000000000 C3 C 0.830757730000 0.370750190000 0.650629730000 1.000000000000 C4 C 0.867618000000 0.454341240000 0.537513150000 1.000000000000 C5 C 0.905898770000 0.540485890000 0.649435690000 1.000000000000 C6 C 0.977469890000 0.701989430000 0.648397120000 1.000000000000 C7 C 1.015470720000 0.787985980000 0.535332760000 1.000000000000 C8 C 1.052699430000 0.871617650000 0.647315970000 1.000000000000 C9 C 1.124121590000 1.032608800000 0.647126850000 1.000000000000 C10 C 1.126216340000 1.036719320000 0.877146930000 1.000000000000 C11 C 1.090321880000 0.955533070000 0.991890530000 1.000000000000 C12 C 1.051172310000 0.867655190000 0.880101080000 1.000000000000 C13 C 0.979585090000 0.706275360000 0.881614530000 1.000000000000 C14 C 0.942103170000 0.621452920000 0.994570630000 1.000000000000 C15 C 0.904344120000 0.536499600000 0.882742170000 1.000000000000 C16 C 0.832856830000 0.375001970000 0.883336190000 1.000000000000 C17 C 0.794129250000 0.287123600000 0.996304260000 1.000000000000 N1 N 0.793515270000 0.286836500000 0.540363860000 1.000000000000 N2 N 0.941544990000 0.621168880000 0.538388130000 1.000000000000 N3 N 1.089728630000 0.955341930000 0.535957130000 1.000000000000 N4 N 1.016069610000 0.788316740000 0.991519260000 1.000000000000 N5 N 0.868151890000 0.454548010000 0.993709280000 1.000000000000 H1 H 0.728089690000 0.137864920000 0.961653500000 1.000000000000 H2 H 0.730408790000 0.144159270000 0.562753270000 1.000000000000 H3 H 0.867332810000 0.454208870000 0.363994150000 1.000000000000 H4 H 1.015233740000 0.787993940000 0.361786890000 1.000000000000 H5 H 1.153002280000 1.097950100000 0.556455520000 1.000000000000 H6 H 1.156448110000 1.104572900000 0.955264570000 1.000000000000 H7 H 1.089753440000 0.953675230000 1.165491260000 1.000000000000 H8 H 0.942356170000 0.621508330000 1.168091350000 1.000000000000 H9 H 0.795229620000 0.289077090000 1.169875480000 1.000000000000 #END data_5a_opt-QR-19-261-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.135 _cell_length_b 13.0431 _cell_length_c 6.2324 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.990682860000 0.233516500000 0.539510210000 1.000000000000 C2 C 0.988722010000 0.237795890000 0.769758310000 1.000000000000 C3 C 0.918098100000 0.390349550000 0.768807340000 1.000000000000 C4 C 0.881333300000 0.469779820000 0.880554780000 1.000000000000 C5 C 0.843658940000 0.551042620000 0.766973610000 1.000000000000 C6 C 0.772722870000 0.703972070000 0.765154110000 1.000000000000 C7 C 0.734824730000 0.785689710000 0.876801310000 1.000000000000 C8 C 0.698179900000 0.864571350000 0.763164760000 1.000000000000 C9 C 0.627401220000 1.017019690000 0.760483550000 1.000000000000 C10 C 0.625827650000 1.020298790000 0.530157600000 1.000000000000 C11 C 0.661647200000 0.943113230000 0.416746990000 1.000000000000 C12 C 0.700195680000 0.860221400000 0.530229670000 1.000000000000 C13 C 0.771148150000 0.707400940000 0.531592050000 1.000000000000 C14 C 0.808517130000 0.626796840000 0.420045620000 1.000000000000 C15 C 0.845702920000 0.546649960000 0.533504130000 1.000000000000 C16 C 0.916523860000 0.393755940000 0.535764170000 1.000000000000 C17 C 0.955128070000 0.310269820000 0.424275390000 1.000000000000 N1 N 0.954763990000 0.311178740000 0.880661430000 1.000000000000 N2 N 0.808093430000 0.627732060000 0.876683370000 1.000000000000 N3 N 0.661237380000 0.944150330000 0.873155960000 1.000000000000 N4 N 0.735223840000 0.784802480000 0.420116180000 1.000000000000 N5 N 0.881806730000 0.468774020000 0.423865810000 1.000000000000 H1 H 1.020482420000 0.169041930000 0.461625010000 1.000000000000 H2 H 1.017335440000 0.176041980000 0.860807040000 1.000000000000 H3 H 0.881243320000 0.470099710000 1.054245920000 1.000000000000 H4 H 0.734699470000 0.786146150000 1.050484050000 1.000000000000 H5 H 0.598584350000 1.079109030000 0.850075160000 1.000000000000 H6 H 0.596008500000 1.084361250000 0.450740230000 1.000000000000 H7 H 0.662561250000 0.940932500000 0.242989320000 1.000000000000 H8 H 0.808636860000 0.626412350000 0.246348720000 1.000000000000 H9 H 0.954397040000 0.311665630000 0.250482070000 1.000000000000 #END data_5a_opt-QR-15-485-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.183 _cell_length_b 7.2364 _cell_length_c 35.1477 _cell_angle_alpha 90.0 _cell_angle_beta 90.8932 _cell_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 0.049433890000 0.740005700000 0.531072990000 1.000000000000 C2 C 0.164542320000 0.854097490000 0.534077090000 1.000000000000 C3 C 0.275317170000 0.637823830000 0.569853470000 1.000000000000 C4 C 0.387583920000 0.583768750000 0.589450170000 1.000000000000 C5 C 0.391617150000 0.409478810000 0.607498030000 1.000000000000 C6 C 0.502349170000 0.192017310000 0.643316090000 1.000000000000 C7 C 0.616311540000 0.134565280000 0.663440830000 1.000000000000 C8 C 0.618664580000 -0.036505810000 0.680923910000 1.000000000000 C9 C 0.728680910000 -0.253865060000 0.716602820000 1.000000000000 C10 C 0.619064290000 -0.378726190000 0.715348850000 1.000000000000 C11 C 0.507527430000 -0.328594960000 0.696281810000 1.000000000000 C12 C 0.502140380000 -0.151845760000 0.677863260000 1.000000000000 C13 C 0.391221790000 0.065335080000 0.642091340000 1.000000000000 C14 C 0.278112320000 0.121266620000 0.622225300000 1.000000000000 C15 C 0.274813810000 0.293943270000 0.604444690000 1.000000000000 C16 C 0.164426180000 0.511435650000 0.568611210000 1.000000000000 C17 C 0.049322090000 0.571296850000 0.548061760000 1.000000000000 N1 N 0.272010040000 0.808161590000 0.552260200000 1.000000000000 N2 N 0.500993830000 0.358142400000 0.626425660000 1.000000000000 N3 N 0.730275360000 -0.091832010000 0.700518820000 1.000000000000 N4 N 0.393488080000 -0.102445180000 0.659250970000 1.000000000000 N5 N 0.164651500000 0.346960180000 0.585239650000 1.000000000000 H1 H -0.035453990000 0.790519880000 0.515261840000 1.000000000000 H2 H 0.163814860000 0.988967150000 0.520393620000 1.000000000000 H3 H 0.472284630000 0.674009900000 0.591053570000 1.000000000000 H4 H 0.701094680000 0.224619670000 0.665073960000 1.000000000000 H5 H 0.817600920000 -0.295048460000 0.731930710000 1.000000000000 H6 H 0.627256740000 -0.511005910000 0.729652320000 1.000000000000 H7 H 0.421476220000 -0.416255850000 0.694232140000 1.000000000000 H8 H 0.193369870000 0.031114310000 0.620611740000 1.000000000000 H9 H -0.034155340000 0.478563130000 0.546865430000 1.000000000000 #END data_5a_opt-QR-14-6163-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.4125 _cell_length_b 6.2385 _cell_length_c 18.3357 _cell_angle_alpha 90.0 _cell_angle_beta 100.0612 _cell_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 0.945966070000 0.459864450000 0.658919190000 1.000000000000 C2 C 0.951740400000 0.229861080000 0.658648890000 1.000000000000 C3 C 1.094347310000 0.229016160000 0.584713260000 1.000000000000 C4 C 1.169464140000 0.116490270000 0.547100850000 1.000000000000 C5 C 1.244621140000 0.228968650000 0.506837220000 1.000000000000 C6 C 1.387754590000 0.229009170000 0.432757120000 1.000000000000 C7 C 1.465112260000 0.116554100000 0.394064580000 1.000000000000 C8 C 1.538150520000 0.229085190000 0.354988940000 1.000000000000 C9 C 1.680943210000 0.230000390000 0.281158960000 1.000000000000 C10 C 1.682278800000 0.459967530000 0.277755350000 1.000000000000 C11 C 1.609116510000 0.574154960000 0.314237880000 1.000000000000 C12 C 1.532245100000 0.461776950000 0.355246070000 1.000000000000 C13 C 1.389116470000 0.462202000000 0.429244360000 1.000000000000 C14 C 1.312795940000 0.574566660000 0.467408010000 1.000000000000 C15 C 1.238665630000 0.462179980000 0.507112260000 1.000000000000 C16 C 1.095705000000 0.461705970000 0.581222130000 1.000000000000 C17 C 1.016834620000 0.574059130000 0.620814870000 1.000000000000 N1 N 1.021228950000 0.118211660000 0.623944300000 1.000000000000 N2 N 1.317277030000 0.118468500000 0.470555970000 1.000000000000 N3 N 1.613547040000 0.118331400000 0.317322950000 1.000000000000 N4 N 1.460718970000 0.572639500000 0.390888300000 1.000000000000 N5 N 1.164942890000 0.572576100000 0.543974490000 1.000000000000 H1 H 0.885122680000 0.538401330000 0.689562890000 1.000000000000 H2 H 0.894706800000 0.139660550000 0.689301120000 1.000000000000 H3 H 1.171054430000 -0.056992880000 0.548283900000 1.000000000000 H4 H 1.466822570000 -0.056958690000 0.395179220000 1.000000000000 H5 H 1.739780040000 0.139793800000 0.251794800000 1.000000000000 H6 H 1.741740790000 0.538545520000 0.246145630000 1.000000000000 H7 H 1.605807720000 0.747718950000 0.313961890000 1.000000000000 H8 H 1.311164280000 0.748038770000 0.466235700000 1.000000000000 H9 H 1.016866240000 0.747616880000 0.618791050000 1.000000000000 #END data_5a_opt-QR-2-2967-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.5215 _cell_length_b 6.2463 _cell_length_c 10.6076 _cell_angle_alpha 112.5393 _cell_angle_beta 42.5976 _cell_angle_gamma 104.8882 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 0.070048060000 0.252397480000 0.124641710000 1.000000000000 C2 C 0.064114730000 0.028857980000 0.139413810000 1.000000000000 C3 C 0.135364570000 0.166691580000 0.282743790000 1.000000000000 C4 C 0.168598490000 0.127636800000 0.362623460000 1.000000000000 C5 C 0.210380760000 0.312768120000 0.433787480000 1.000000000000 C6 C 0.281716100000 0.451925140000 0.577699990000 1.000000000000 C7 C 0.315936160000 0.415094070000 0.659907200000 1.000000000000 C8 C 0.356544500000 0.598200760000 0.729028190000 1.000000000000 C9 C 0.427598230000 0.737879780000 0.872646220000 1.000000000000 C10 C 0.437008480000 0.968292160000 0.865030270000 1.000000000000 C11 C 0.404980280000 1.010931950000 0.786971170000 1.000000000000 C12 C 0.362538020000 0.824300510000 0.713984730000 1.000000000000 C13 C 0.291381920000 0.685624070000 0.569953210000 1.000000000000 C14 C 0.257651160000 0.723362830000 0.488804830000 1.000000000000 C15 C 0.216412210000 0.539334830000 0.418658280000 1.000000000000 C16 C 0.144988010000 0.399848260000 0.274992420000 1.000000000000 C17 C 0.109818240000 0.435064150000 0.191388870000 1.000000000000 N1 N 0.094556990000 -0.014809310000 0.213598680000 1.000000000000 N2 N 0.242331990000 0.273306240000 0.511170320000 1.000000000000 N3 N 0.389805180000 0.561127750000 0.809197740000 1.000000000000 N4 N 0.331260810000 0.865247190000 0.637662310000 1.000000000000 N5 N 0.183876160000 0.577663820000 0.340228420000 1.000000000000 H1 H 0.042579310000 0.271473180000 0.060485350000 1.000000000000 H2 H 0.032165800000 -0.116489240000 0.085636380000 1.000000000000 H3 H 0.162822360000 -0.043656100000 0.370945430000 1.000000000000 H4 H 0.310226990000 0.243912720000 0.668338050000 1.000000000000 H5 H 0.453420890000 0.705182960000 0.935348800000 1.000000000000 H6 H 0.469506070000 1.104363960000 0.921855250000 1.000000000000 H7 H 0.409851350000 1.180617290000 0.776949110000 1.000000000000 H8 H 0.263393070000 0.894595800000 0.480433840000 1.000000000000 H9 H 0.116399170000 0.608015020000 0.184713180000 1.000000000000 #END data_5a_opt-QR-14-471-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.7228 _cell_length_b 6.239 _cell_length_c 25.3763 _cell_angle_alpha 90.0 _cell_angle_beta 36.2048 _cell_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 0.805592140000 0.225485270000 0.035750840000 1.000000000000 C2 C 0.795946400000 0.455379690000 0.039868740000 1.000000000000 C3 C 0.582831170000 0.455356010000 0.073438070000 1.000000000000 C4 C 0.470081970000 0.567372170000 0.092464850000 1.000000000000 C5 C 0.358273030000 0.454469520000 0.108840130000 1.000000000000 C6 C 0.144398440000 0.453571020000 0.142618490000 1.000000000000 C7 C 0.028313040000 0.565517280000 0.162223890000 1.000000000000 C8 C -0.080337410000 0.452562910000 0.178164710000 1.000000000000 C9 C -0.293680350000 0.450795080000 0.211913730000 1.000000000000 C10 C -0.294638670000 0.220879040000 0.209487240000 1.000000000000 C11 C -0.184821300000 0.107176120000 0.190832410000 1.000000000000 C12 C -0.070484340000 0.219982130000 0.173969490000 1.000000000000 C13 C 0.143375670000 0.220439260000 0.140127250000 1.000000000000 C14 C 0.257914370000 0.108567230000 0.120763240000 1.000000000000 C15 C 0.368196930000 0.221390540000 0.104618350000 1.000000000000 C16 C 0.581826810000 0.222718240000 0.070952860000 1.000000000000 C17 C 0.700202840000 0.110888240000 0.051053850000 1.000000000000 N1 N 0.691642750000 0.566541610000 0.057549100000 1.000000000000 N2 N 0.249223710000 0.564497070000 0.127322680000 1.000000000000 N3 N -0.193469680000 0.562829270000 0.197314600000 1.000000000000 N4 N 0.036856260000 0.109607940000 0.155725670000 1.000000000000 N5 N 0.478827460000 0.111447580000 0.085912830000 1.000000000000 H1 H 0.896868140000 0.147333220000 0.020508410000 1.000000000000 H2 H 0.880785850000 0.545922460000 0.027514920000 1.000000000000 H3 H 0.466930220000 0.740807150000 0.094887460000 1.000000000000 H4 H 0.024992340000 0.738946960000 0.164673640000 1.000000000000 H5 H -0.381993030000 0.540596820000 0.226895630000 1.000000000000 H6 H -0.383142440000 0.141955820000 0.222644130000 1.000000000000 H7 H -0.179123250000 -0.066292640000 0.188036650000 1.000000000000 H8 H 0.261139790000 -0.064850590000 0.118332110000 1.000000000000 H9 H 0.700908200000 -0.062602210000 0.049030980000 1.000000000000 #END data_5a_opt-QR-19-1811-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.8883 _cell_length_b 15.9976 _cell_length_c 6.2402 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.390576060000 0.717709300000 0.481983470000 1.000000000000 C2 C 0.385482720000 0.721315200000 0.711726420000 1.000000000000 C3 C 0.379977350000 0.864594630000 0.711870850000 1.000000000000 C4 C 0.374704780000 0.938987090000 0.823902190000 1.000000000000 C5 C 0.374138310000 1.015529950000 0.711156630000 1.000000000000 C6 C 0.368502950000 1.159196860000 0.710384970000 1.000000000000 C7 C 0.363067780000 1.235788380000 0.822356740000 1.000000000000 C8 C 0.362519380000 1.310112850000 0.709534280000 1.000000000000 C9 C 0.356822420000 1.453374960000 0.707887400000 1.000000000000 C10 C 0.361621390000 1.456882910000 0.478117890000 1.000000000000 C11 C 0.366960660000 1.384547640000 0.364408670000 1.000000000000 C12 C 0.367690570000 1.306416110000 0.477070190000 1.000000000000 C13 C 0.373433820000 1.162806280000 0.477377730000 1.000000000000 C14 C 0.378822050000 1.087263040000 0.365510060000 1.000000000000 C15 C 0.379369670000 1.011778920000 0.478177650000 1.000000000000 C16 C 0.384881340000 0.868179070000 0.479370440000 1.000000000000 C17 C 0.390279020000 0.789986600000 0.367529990000 1.000000000000 N1 N 0.380450750000 0.790041840000 0.822921670000 1.000000000000 N2 N 0.368923060000 1.087383590000 0.821152550000 1.000000000000 N3 N 0.357148400000 1.384713650000 0.819807320000 1.000000000000 N4 N 0.372926690000 1.235734270000 0.366690260000 1.000000000000 N5 N 0.384597330000 0.938811720000 0.368246090000 1.000000000000 H1 H 0.394555470000 0.657293460000 0.403798610000 1.000000000000 H2 H 0.385764090000 0.663168670000 0.802165930000 1.000000000000 H3 H 0.371006490000 0.938972420000 0.997229880000 1.000000000000 H4 H 0.359377020000 1.235885070000 0.995663310000 1.000000000000 H5 H 0.352588190000 1.511572150000 0.797710710000 1.000000000000 H6 H 0.360844820000 1.517238710000 0.399298840000 1.000000000000 H7 H 0.370689790000 1.382810920000 0.191018610000 1.000000000000 H8 H 0.382510780000 1.087221740000 0.192189010000 1.000000000000 H9 H 0.393886600000 0.791630170000 0.194133540000 1.000000000000 #END data_5a_opt-QR-14-1441-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.7722 _cell_length_b 6.233 _cell_length_c 16.3698 _cell_angle_alpha 90.0 _cell_angle_beta 100.8399 _cell_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 0.120561790000 0.455105920000 0.353207680000 1.000000000000 C2 C 0.126663760000 0.224989610000 0.354128870000 1.000000000000 C3 C 0.273093890000 0.225319930000 0.459446510000 1.000000000000 C4 C 0.350313330000 0.113330790000 0.513293020000 1.000000000000 C5 C 0.427322660000 0.226500660000 0.570442220000 1.000000000000 C6 C 0.574105040000 0.227694230000 0.676156250000 1.000000000000 C7 C 0.653502820000 0.115788940000 0.731661800000 1.000000000000 C8 C 0.728228530000 0.229008580000 0.787225530000 1.000000000000 C9 C 0.874508690000 0.231053080000 0.892690830000 1.000000000000 C10 C 0.875656220000 0.461207770000 0.897018960000 1.000000000000 C11 C 0.800603150000 0.574900430000 0.844629430000 1.000000000000 C12 C 0.722021520000 0.461834230000 0.786237300000 1.000000000000 C13 C 0.575376710000 0.461088730000 0.680552500000 1.000000000000 C14 C 0.497036920000 0.572918840000 0.625807090000 1.000000000000 C15 C 0.421102150000 0.459849640000 0.569426230000 1.000000000000 C16 C 0.274355250000 0.458212570000 0.463814300000 1.000000000000 C17 C 0.193241160000 0.569977380000 0.407195000000 1.000000000000 N1 N 0.198068720000 0.113834560000 0.403817540000 1.000000000000 N2 N 0.501887780000 0.116510680000 0.622503600000 1.000000000000 N3 N 0.805547040000 0.118756410000 0.841310270000 1.000000000000 N4 N 0.648703720000 0.572189490000 0.735040990000 1.000000000000 N5 N 0.345392870000 0.569730660000 0.516582130000 1.000000000000 H1 H 0.057982660000 0.533206880000 0.309403950000 1.000000000000 H2 H 0.068171290000 0.134229170000 0.310697490000 1.000000000000 H3 H 0.352145950000 -0.060273020000 0.511965330000 1.000000000000 H4 H 0.655451000000 -0.057805650000 0.730392820000 1.000000000000 H5 H 0.934885240000 0.141263350000 0.934842800000 1.000000000000 H6 H 0.936447490000 0.540333390000 0.942056430000 1.000000000000 H7 H 0.796974570000 0.748531240000 0.844713530000 1.000000000000 H8 H 0.495147680000 0.746499540000 0.627113450000 1.000000000000 H9 H 0.193074160000 0.743661160000 0.409732620000 1.000000000000 #END data_5a_opt-QR-15-6520-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 25.5001 _cell_length_b 6.2343 _cell_length_c 16.2793 _cell_angle_alpha 90.0 _cell_angle_beta 97.4592 _cell_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 0.064269850000 0.207999940000 0.301443370000 1.000000000000 C2 C 0.064954590000 -0.022058150000 0.296824180000 1.000000000000 C3 C 0.137923880000 -0.022188910000 0.228055870000 1.000000000000 C4 C 0.175268320000 -0.134393510000 0.190932910000 1.000000000000 C5 C 0.214834810000 -0.021498200000 0.155632290000 1.000000000000 C6 C 0.288083990000 -0.020758470000 0.086761410000 1.000000000000 C7 C 0.326554290000 -0.132881060000 0.048658430000 1.000000000000 C8 C 0.365018220000 -0.019928790000 0.014476360000 1.000000000000 C9 C 0.438095970000 -0.018347140000 -0.054139120000 1.000000000000 C10 C 0.441030590000 0.211744060000 -0.052912650000 1.000000000000 C11 C 0.404721530000 0.325595040000 -0.016843010000 1.000000000000 C12 C 0.364296320000 0.212823930000 0.019138270000 1.000000000000 C13 C 0.291076320000 0.212542380000 0.087917770000 1.000000000000 C14 C 0.253127490000 0.324575780000 0.125517870000 1.000000000000 C15 C 0.214095440000 0.211781210000 0.160304600000 1.000000000000 C16 C 0.140914930000 0.210613520000 0.229223250000 1.000000000000 C17 C 0.101666210000 0.322593720000 0.268167030000 1.000000000000 N1 N 0.099407970000 -0.133381800000 0.262451840000 1.000000000000 N2 N 0.250926680000 -0.131656230000 0.119830630000 1.000000000000 N3 N 0.402514210000 -0.130384170000 -0.022631850000 1.000000000000 N4 N 0.328792140000 0.323380190000 0.054352670000 1.000000000000 N5 N 0.177458190000 0.321877490000 0.196675970000 1.000000000000 H1 H 0.033901530000 0.286265510000 0.331435270000 1.000000000000 H2 H 0.034872920000 -0.112604200000 0.323618450000 1.000000000000 H3 H 0.174370800000 -0.307913680000 0.188749090000 1.000000000000 H4 H 0.325719050000 -0.306397200000 0.046411580000 1.000000000000 H5 H 0.467314130000 -0.108295190000 -0.083145480000 1.000000000000 H6 H 0.472216500000 0.290624070000 -0.080808020000 1.000000000000 H7 H 0.404737000000 0.499211980000 -0.013794400000 1.000000000000 H8 H 0.253989880000 0.498116450000 0.127748690000 1.000000000000 H9 H 0.103373890000 0.496213210000 0.269597790000 1.000000000000 #END data_5a_opt-QR-5-3703-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.2076 _cell_length_b 7.1835 _cell_length_c 18.7732 _cell_angle_alpha 90.0 _cell_angle_beta 71.4196 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,+y,-z 2 +x,+y,+z 3 1/2-x,1/2+y,-z 4 1/2+x,1/2+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.310743460000 0.553344150000 0.934155580000 1.000000000000 C2 C 0.429126920000 0.667259290000 0.928834790000 1.000000000000 C3 C 0.578853550000 0.449329070000 0.858048100000 1.000000000000 C4 C 0.712460830000 0.394347640000 0.819569470000 1.000000000000 C5 C 0.736143290000 0.219331760000 0.783466420000 1.000000000000 C6 C 0.885844670000 0.000394670000 0.712415730000 1.000000000000 C7 C 1.021698980000 -0.057891220000 0.672800610000 1.000000000000 C8 C 1.043053330000 -0.229544970000 0.637740400000 1.000000000000 C9 C 1.191873380000 -0.448230930000 0.566855740000 1.000000000000 C10 C 1.080898020000 -0.572966850000 0.568655460000 1.000000000000 C11 C 0.948621410000 -0.522062490000 0.606201750000 1.000000000000 C12 C 0.923219510000 -0.344746990000 0.643173900000 1.000000000000 C13 C 0.773384220000 -0.126236270000 0.714245160000 1.000000000000 C14 C 0.638664650000 -0.069489950000 0.753343890000 1.000000000000 C15 C 0.616025700000 0.103876590000 0.788939280000 1.000000000000 C16 C 0.466613900000 0.322993040000 0.859886610000 1.000000000000 C17 C 0.329134770000 0.383877910000 0.900219890000 1.000000000000 N1 N 0.556400760000 0.620477760000 0.893151600000 1.000000000000 N2 N 0.866090830000 0.167199740000 0.746219900000 1.000000000000 N3 N 1.175974740000 -0.285628180000 0.599120990000 1.000000000000 N4 N 0.794315270000 -0.294668320000 0.679882640000 1.000000000000 N5 N 0.484962180000 0.157741750000 0.826713000000 1.000000000000 H1 H 0.208646690000 0.604658720000 0.965177590000 1.000000000000 H2 H 0.413517170000 0.802732870000 0.956155310000 1.000000000000 H3 H 0.798906370000 0.484418420000 0.816936690000 1.000000000000 H4 H 1.108270010000 0.031993790000 0.670116430000 1.000000000000 H5 H 1.297476340000 -0.490018720000 0.536670540000 1.000000000000 H6 H 1.104621980000 -0.705661360000 0.539950110000 1.000000000000 H7 H 0.860321880000 -0.609503600000 0.609680580000 1.000000000000 H8 H 0.552150580000 -0.159474290000 0.756006730000 1.000000000000 H9 H 0.244340070000 0.291285560000 0.902049000000 1.000000000000 #END data_5a_opt-QR-2-8805-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9658 _cell_length_b 7.959 _cell_length_c 6.2444 _cell_angle_alpha 104.4895 _cell_angle_beta 86.0047 _cell_angle_gamma 65.0818 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 0.480378080000 0.808917350000 0.570944990000 1.000000000000 C2 C 0.481275210000 0.796941240000 0.796564200000 1.000000000000 C3 C 0.624632670000 0.505459630000 0.680312800000 1.000000000000 C4 C 0.697764980000 0.351852830000 0.731330370000 1.000000000000 C5 C 0.775706730000 0.198468420000 0.557012030000 1.000000000000 C6 C 0.919568230000 -0.093721870000 0.439570120000 1.000000000000 C7 C 0.994920560000 -0.251691450000 0.488767050000 1.000000000000 C8 C 1.070715690000 -0.400552290000 0.316196290000 1.000000000000 C9 C 1.214219740000 -0.691781900000 0.198279710000 1.000000000000 C10 C 1.220454550000 -0.694241370000 -0.033151480000 1.000000000000 C11 C 1.149360750000 -0.544887700000 -0.087537090000 1.000000000000 C12 C 1.069738410000 -0.388362700000 0.087944130000 1.000000000000 C13 C 0.925923010000 -0.096400490000 0.204827790000 1.000000000000 C14 C 0.851600870000 0.059468210000 0.154881380000 1.000000000000 C15 C 0.774694770000 0.210704670000 0.328262070000 1.000000000000 C16 C 0.630960920000 0.502831230000 0.446102480000 1.000000000000 C17 C 0.554051520000 0.664192880000 0.398368500000 1.000000000000 N1 N 0.548749550000 0.654866320000 0.851359000000 1.000000000000 N2 N 0.846373570000 0.050102930000 0.608095070000 1.000000000000 N3 N 1.144123060000 -0.554430100000 0.365355690000 1.000000000000 N4 N 1.000242950000 -0.242455160000 0.035502040000 1.000000000000 N5 N 0.702949130000 0.361334310000 0.278163880000 1.000000000000 H1 H 0.420868370000 0.933416900000 0.542256640000 1.000000000000 H2 H 0.422016080000 0.913404490000 0.933767060000 1.000000000000 H3 H 0.695670180000 0.348336290000 0.903752210000 1.000000000000 H4 H 0.992943180000 -0.255447630000 0.661098700000 1.000000000000 H5 H 1.271430990000 -0.811914540000 0.240375280000 1.000000000000 H6 H 1.281863850000 -0.815325800000 -0.160546750000 1.000000000000 H7 H 1.149717800000 -0.537804780000 -0.258602370000 1.000000000000 H8 H 0.853632970000 0.063094760000 -0.017484450000 1.000000000000 H9 H 0.557776770000 0.664384250000 0.224558530000 1.000000000000 #END data_5a_opt-QR-14-8756-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2375 _cell_length_b 12.9859 _cell_length_c 17.5524 _cell_angle_alpha 90.0 _cell_angle_beta 64.3312 _cell_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 0.077876090000 0.365024660000 0.799392500000 1.000000000000 C2 C -0.148259760000 0.368729170000 0.796209780000 1.000000000000 C3 C 0.026051530000 0.372517430000 0.651303990000 1.000000000000 C4 C 0.004218740000 0.376255590000 0.576285050000 1.000000000000 C5 C 0.210550420000 0.376460450000 0.498648250000 1.000000000000 C6 C 0.386251320000 0.380128410000 0.353311900000 1.000000000000 C7 C 0.367162690000 0.383835270000 0.276090450000 1.000000000000 C8 C 0.570864490000 0.383902810000 0.200658690000 1.000000000000 C9 C 0.746921490000 0.387450990000 0.055742500000 1.000000000000 C10 C 0.981730770000 0.383909440000 0.051718540000 1.000000000000 C11 C 1.007774590000 0.380320950000 0.124662810000 1.000000000000 C12 C 0.799605390000 0.380188510000 0.203924800000 1.000000000000 C13 C 0.624446710000 0.376607250000 0.349177960000 1.000000000000 C14 C 0.644717770000 0.372924870000 0.425346010000 1.000000000000 C15 C 0.439771900000 0.372750530000 0.501942810000 1.000000000000 C16 C 0.263722490000 0.368998960000 0.647204620000 1.000000000000 C17 C 0.280730170000 0.365140430000 0.726052090000 1.000000000000 N1 N -0.176135440000 0.372278670000 0.726931100000 1.000000000000 N2 N 0.187660630000 0.380006080000 0.426183170000 1.000000000000 N3 N 0.551013290000 0.387485870000 0.125434610000 1.000000000000 N4 N 0.824319930000 0.376711860000 0.275204200000 1.000000000000 N5 N 0.461235550000 0.369154580000 0.575523500000 1.000000000000 H1 H 0.082762740000 0.362158950000 0.860334010000 1.000000000000 H2 H -0.309792150000 0.368596290000 0.855217320000 1.000000000000 H3 H -0.169694030000 0.379017660000 0.576662830000 1.000000000000 H4 H 0.193372250000 0.386604180000 0.276351950000 1.000000000000 H5 H 0.727638130000 0.390335790000 -0.002928160000 1.000000000000 H6 H 1.134323600000 0.384122140000 -0.009496250000 1.000000000000 H7 H 1.179637380000 0.377472670000 0.126046140000 1.000000000000 H8 H 0.818590110000 0.370152440000 0.425043210000 1.000000000000 H9 H 0.456708090000 0.362404270000 0.724035220000 1.000000000000 #END data_5a_opt-QR-14-4300-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.5202 _cell_length_b 6.2329 _cell_length_c 18.2153 _cell_angle_alpha 90.0 _cell_angle_beta 100.2076 _cell_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 0.944883120000 0.778929260000 0.405014800000 1.000000000000 C2 C 0.950735720000 0.548755450000 0.404625670000 1.000000000000 C3 C 1.093774840000 0.548809460000 0.331659190000 1.000000000000 C4 C 1.169153730000 0.436677810000 0.294468990000 1.000000000000 C5 C 1.244496830000 0.549741780000 0.254816970000 1.000000000000 C6 C 1.388044270000 0.550716120000 0.181700580000 1.000000000000 C7 C 1.465668050000 0.438638200000 0.143458810000 1.000000000000 C8 C 1.538883830000 0.551784230000 0.104959390000 1.000000000000 C9 C 1.682088820000 0.553636030000 0.032107510000 1.000000000000 C10 C 1.683348120000 0.783821430000 0.028915090000 1.000000000000 C11 C 1.609928890000 0.897641970000 0.064974820000 1.000000000000 C12 C 1.532885790000 0.784680640000 0.105363600000 1.000000000000 C13 C 1.389342030000 0.784150090000 0.178385380000 1.000000000000 C14 C 1.312755520000 0.896144010000 0.216108520000 1.000000000000 C15 C 1.238437490000 0.783176590000 0.255218030000 1.000000000000 C16 C 1.095061590000 0.781762660000 0.328352680000 1.000000000000 C17 C 1.015915650000 0.893711190000 0.367491620000 1.000000000000 N1 N 1.020461420000 0.437441230000 0.370322310000 1.000000000000 N2 N 1.317392320000 0.439615750000 0.218943610000 1.000000000000 N3 N 1.614534980000 0.441378380000 0.067738240000 1.000000000000 N4 N 1.461119830000 0.895157930000 0.140601610000 1.000000000000 N5 N 1.164462940000 0.893189460000 0.291676860000 1.000000000000 H1 H 0.883834570000 0.857172760000 0.435314140000 1.000000000000 H2 H 0.893575740000 0.458061600000 0.434799620000 1.000000000000 H3 H 1.170801150000 0.263047340000 0.295529120000 1.000000000000 H4 H 1.467421130000 0.264994290000 0.144461860000 1.000000000000 H5 H 1.741132380000 0.463723520000 0.003082190000 1.000000000000 H6 H 1.742969040000 0.862873010000 -0.002237720000 1.000000000000 H7 H 1.606570830000 1.071378820000 0.064802290000 1.000000000000 H8 H 1.311044240000 1.069790740000 0.215072080000 1.000000000000 H9 H 1.015899840000 1.067429540000 0.365601230000 1.000000000000 #END data_5a_opt-QR-2-14562-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.9325 _cell_length_b 6.2408 _cell_length_c 9.619 _cell_angle_alpha 106.8009 _cell_angle_beta 45.6754 _cell_angle_gamma 93.7875 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 0.186484930000 0.419288710000 0.746130640000 1.000000000000 C2 C 0.178804690000 0.192724580000 0.756158570000 1.000000000000 C3 C 0.034831810000 0.167146410000 0.755499150000 1.000000000000 C4 C -0.041900470000 0.043768240000 0.760034900000 1.000000000000 C5 C -0.116770730000 0.141014230000 0.754657770000 1.000000000000 C6 C -0.261032620000 0.116126850000 0.753714360000 1.000000000000 C7 C -0.339906050000 -0.007640630000 0.758068860000 1.000000000000 C8 C -0.412502830000 0.089970840000 0.752547360000 1.000000000000 C9 C -0.556250840000 0.065938830000 0.751367970000 1.000000000000 C10 C -0.555686120000 0.291256320000 0.741265740000 1.000000000000 C11 C -0.481084520000 0.416015660000 0.736855740000 1.000000000000 C12 C -0.404699240000 0.319268310000 0.742475000000 1.000000000000 C13 C -0.260590810000 0.344644330000 0.743585760000 1.000000000000 C14 C -0.182755850000 0.468142140000 0.739199880000 1.000000000000 C15 C -0.108948470000 0.370827780000 0.744608080000 1.000000000000 C16 C 0.035313870000 0.395164040000 0.745384730000 1.000000000000 C17 C 0.115884770000 0.519009500000 0.740800070000 1.000000000000 N1 N 0.107786090000 0.071151140000 0.760665080000 1.000000000000 N2 N -0.190869120000 0.019977670000 0.758973940000 1.000000000000 N3 N -0.489298500000 -0.031827860000 0.756770710000 1.000000000000 N4 N -0.331830640000 0.440489890000 0.738247250000 1.000000000000 N5 N -0.033724840000 0.491936300000 0.740242080000 1.000000000000 H1 H 0.248601240000 0.506858430000 0.742919600000 1.000000000000 H2 H 0.235636320000 0.114112260000 0.760368480000 1.000000000000 H3 H -0.044983570000 -0.126641560000 0.767700060000 1.000000000000 H4 H -0.343092190000 -0.178056190000 0.765750600000 1.000000000000 H5 H -0.616245470000 -0.032788720000 0.754870120000 1.000000000000 H6 H -0.614837030000 0.357914840000 0.737240730000 1.000000000000 H7 H -0.476232940000 0.586760010000 0.729129500000 1.000000000000 H8 H -0.179621870000 0.638541080000 0.731536870000 1.000000000000 H9 H 0.117347520000 0.689194250000 0.733108760000 1.000000000000 #END data_5a_opt-QR-9-603-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.1918 _cell_length_b 7.2032 _cell_length_c 18.7143 _cell_angle_alpha 90.0 _cell_angle_beta 108.2219 _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 0.287681070000 1.239451810000 0.251706340000 1.000000000000 C2 C 0.169299950000 1.125398320000 0.246188850000 1.000000000000 C3 C 0.019993610000 1.342734830000 0.175481590000 1.000000000000 C4 C -0.113408570000 1.397305040000 0.136933230000 1.000000000000 C5 C -0.136881580000 1.572073120000 0.100968790000 1.000000000000 C6 C -0.286188020000 1.790379310000 0.029988350000 1.000000000000 C7 C -0.421810110000 1.848269230000 -0.009682120000 1.000000000000 C8 C -0.442978500000 2.019686350000 -0.044622590000 1.000000000000 C9 C -0.591393730000 2.237726500000 -0.115436450000 1.000000000000 C10 C -0.480398920000 2.362570990000 -0.113450420000 1.000000000000 C11 C -0.348341130000 2.312047610000 -0.075833460000 1.000000000000 C12 C -0.323158190000 2.135014540000 -0.038991960000 1.000000000000 C13 C -0.173716310000 1.917118320000 0.032016390000 1.000000000000 C14 C -0.039219210000 1.860748270000 0.071165580000 1.000000000000 C15 C -0.016778470000 1.687652470000 0.106624670000 1.000000000000 C16 C 0.132221240000 1.469134250000 0.177504620000 1.000000000000 C17 C 0.269476650000 1.408673670000 0.217899920000 1.000000000000 N1 N 0.042235420000 1.171852070000 0.210450180000 1.000000000000 N2 N -0.266630060000 1.623817340000 0.063655450000 1.000000000000 N3 N -0.575674170000 2.075386180000 -0.083303840000 1.000000000000 N4 N -0.194457670000 2.085281980000 -0.002230590000 1.000000000000 N5 N 0.114078100000 1.634157250000 0.144466520000 1.000000000000 H1 H 0.389609050000 1.188421180000 0.282768720000 1.000000000000 H2 H 0.184773920000 0.990137470000 0.273420130000 1.000000000000 H3 H -0.199851940000 1.307165800000 0.134153270000 1.000000000000 H4 H -0.508373220000 1.758286590000 -0.012520400000 1.000000000000 H5 H -0.696816550000 2.279242150000 -0.145673210000 1.000000000000 H6 H -0.503967640000 2.495047320000 -0.142048420000 1.000000000000 H7 H -0.260042540000 2.399576820000 -0.072202660000 1.000000000000 H8 H 0.047286100000 1.950820230000 0.073977560000 1.000000000000 H9 H 0.354274620000 1.501319250000 0.219871610000 1.000000000000 #END data_5a_opt-QR-14-3494-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2431 _cell_length_b 15.9841 _cell_length_c 13.4379 _cell_angle_alpha 90.0 _cell_angle_beta 72.2191 _cell_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 0.863697590000 0.787657340000 0.866312400000 1.000000000000 C2 C 0.638215830000 0.783534660000 0.860242710000 1.000000000000 C3 C 0.635807440000 0.640134480000 0.865264610000 1.000000000000 C4 C 0.524699450000 0.565404080000 0.864849160000 1.000000000000 C5 C 0.634076440000 0.489073110000 0.870626890000 1.000000000000 C6 C 0.632430560000 0.345252180000 0.875824280000 1.000000000000 C7 C 0.521284690000 0.268341430000 0.875582710000 1.000000000000 C8 C 0.630689350000 0.194195510000 0.881370710000 1.000000000000 C9 C 0.629829600000 0.050807100000 0.886659060000 1.000000000000 C10 C 0.855208080000 0.047805960000 0.893025870000 1.000000000000 C11 C 0.968010680000 0.120471470000 0.893441520000 1.000000000000 C12 C 0.858867770000 0.198417890000 0.887487270000 1.000000000000 C13 C 0.861019830000 0.342149040000 0.882213520000 1.000000000000 C14 C 0.972061970000 0.418009090000 0.882507140000 1.000000000000 C15 C 0.862760850000 0.493320980000 0.876741130000 1.000000000000 C16 C 0.863898650000 0.637057150000 0.871644880000 1.000000000000 C17 C 0.974851210000 0.715574990000 0.871944260000 1.000000000000 N1 N 0.528012950000 0.714486120000 0.859649620000 1.000000000000 N2 N 0.524905560000 0.416877480000 0.870272980000 1.000000000000 N3 N 0.521196250000 0.119289410000 0.881120580000 1.000000000000 N4 N 0.968412210000 0.269421800000 0.887837940000 1.000000000000 N5 N 0.971842660000 0.566618450000 0.877100210000 1.000000000000 H1 H 0.941336230000 0.848294590000 0.866342550000 1.000000000000 H2 H 0.550409180000 0.841531440000 0.855758540000 1.000000000000 H3 H 0.354678040000 0.565031880000 0.860123840000 1.000000000000 H4 H 0.351257310000 0.267845370000 0.870851530000 1.000000000000 H5 H 0.540708020000 -0.007651600000 0.886354490000 1.000000000000 H6 H 0.931458470000 -0.012418410000 0.897419960000 1.000000000000 H7 H 1.138097750000 0.122585090000 0.898142130000 1.000000000000 H8 H 1.142069440000 0.418453240000 0.887230290000 1.000000000000 H9 H 1.144934390000 0.714321530000 0.876738810000 1.000000000000 #END data_5a_opt-QR-14-7741-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.1347 _cell_length_b 6.2373 _cell_length_c 31.8306 _cell_angle_alpha 90.0 _cell_angle_beta 134.7658 _cell_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 0.758703840000 0.777879480000 0.158596830000 1.000000000000 C2 C 0.752932630000 0.547872580000 0.159228770000 1.000000000000 C3 C 0.750817610000 0.547232060000 0.230853460000 1.000000000000 C4 C 0.746920820000 0.434814900000 0.267469310000 1.000000000000 C5 C 0.748510550000 0.547437420000 0.306266710000 1.000000000000 C6 C 0.746159080000 0.547688880000 0.378036490000 1.000000000000 C7 C 0.742059800000 0.435336480000 0.415725700000 1.000000000000 C8 C 0.743531640000 0.548024310000 0.453392050000 1.000000000000 C9 C 0.741023440000 0.549166550000 0.524925930000 1.000000000000 C10 C 0.746632170000 0.779191100000 0.527821790000 1.000000000000 C11 C 0.750750580000 0.893269680000 0.492289550000 1.000000000000 C12 C 0.749434560000 0.780750930000 0.452739210000 1.000000000000 C13 C 0.751979460000 0.780942220000 0.381038850000 1.000000000000 C14 C 0.756047660000 0.893201310000 0.343881810000 1.000000000000 C15 C 0.754481020000 0.780679050000 0.305606600000 1.000000000000 C16 C 0.756628800000 0.779977440000 0.233838260000 1.000000000000 C17 C 0.760496280000 0.892217710000 0.195297910000 1.000000000000 N1 N 0.749141700000 0.436313840000 0.193024260000 1.000000000000 N2 N 0.744544530000 0.437038050000 0.341610050000 1.000000000000 N3 N 0.739442500000 0.437368420000 0.490082180000 1.000000000000 N4 N 0.753507680000 0.891514720000 0.418021980000 1.000000000000 N5 N 0.758387030000 0.890980570000 0.269706380000 1.000000000000 H1 H 0.761487100000 0.856355480000 0.128782610000 1.000000000000 H2 H 0.751551000000 0.457531670000 0.129721040000 1.000000000000 H3 H 0.742706140000 0.261298370000 0.266600040000 1.000000000000 H4 H 0.737850620000 0.261833680000 0.414918100000 1.000000000000 H5 H 0.737751970000 0.459032010000 0.553527690000 1.000000000000 H6 H 0.747412100000 0.857883290000 0.558338650000 1.000000000000 H7 H 0.754940670000 1.066851560000 0.492273220000 1.000000000000 H8 H 0.760273050000 1.066722570000 0.344721320000 1.000000000000 H9 H 0.764682780000 1.065800070000 0.196971870000 1.000000000000 #END data_5a_opt-QR-9-2482-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.4538 _cell_length_b 11.2731 _cell_length_c 23.9898 _cell_angle_alpha 90.0 _cell_angle_beta 119.18730000000001 _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 0.475717380000 1.178847710000 0.653340680000 1.000000000000 C2 C 0.582043570000 1.293333620000 0.649486240000 1.000000000000 C3 C 0.711811180000 1.227669230000 0.577155760000 1.000000000000 C4 C 0.829440170000 1.250174900000 0.538596310000 1.000000000000 C5 C 0.848008710000 1.158061360000 0.500931840000 1.000000000000 C6 C 0.977460740000 1.091795500000 0.428335850000 1.000000000000 C7 C 1.096822850000 1.113279750000 0.388630700000 1.000000000000 C8 C 1.113199030000 1.022177480000 0.352042700000 1.000000000000 C9 C 1.241641460000 0.955684820000 0.279619860000 1.000000000000 C10 C 1.141653590000 0.837915340000 0.279873440000 1.000000000000 C11 C 1.025429370000 0.813598460000 0.317450460000 1.000000000000 C12 C 1.005649670000 0.906353650000 0.355989470000 1.000000000000 C13 C 0.876299840000 0.972331260000 0.428593080000 1.000000000000 C14 C 0.757924190000 0.950419170000 0.467760580000 1.000000000000 C15 C 0.740273570000 1.041987310000 0.504901860000 1.000000000000 C16 C 0.610855910000 1.108470220000 0.577412440000 1.000000000000 C17 C 0.489804050000 1.087805950000 0.617864890000 1.000000000000 N1 N 0.694127160000 1.318010590000 0.613796220000 1.000000000000 N2 N 0.962247820000 1.180732190000 0.463635930000 1.000000000000 N3 N 1.229917870000 1.043739670000 0.313350430000 1.000000000000 N4 N 0.892459470000 0.882936700000 0.392709940000 1.000000000000 N5 N 0.625008510000 1.019871300000 0.542746190000 1.000000000000 H1 H 0.385857350000 1.167048340000 0.684515580000 1.000000000000 H2 H 0.569976510000 1.365730520000 0.678037790000 1.000000000000 H3 H 0.907278220000 1.337778010000 0.537092070000 1.000000000000 H4 H 1.174786830000 1.200851260000 0.387085180000 1.000000000000 H5 H 1.334457040000 0.974423630000 0.249411320000 1.000000000000 H6 H 1.160594940000 0.770428680000 0.250032400000 1.000000000000 H7 H 0.945896270000 0.726755370000 0.319826550000 1.000000000000 H8 H 0.680003300000 0.862820680000 0.469294510000 1.000000000000 H9 H 0.413371410000 0.999418080000 0.618552480000 1.000000000000 #END data_5a_opt-QR-15-10174-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.2911 _cell_length_b 7.029 _cell_length_c 35.8484 _cell_angle_alpha 90.0 _cell_angle_beta 88.8783 _cell_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 0.299892750000 0.923189080000 0.467537710000 1.000000000000 C2 C 0.410232630000 0.798091280000 0.467822840000 1.000000000000 C3 C 0.307737160000 0.575168610000 0.432126110000 1.000000000000 C4 C 0.309539830000 0.401198950000 0.414163970000 1.000000000000 C5 C 0.199354610000 0.340826350000 0.394504910000 1.000000000000 C6 C 0.096186900000 0.117828190000 0.358659940000 1.000000000000 C7 C 0.096417720000 -0.059454500000 0.340131380000 1.000000000000 C8 C -0.012188590000 -0.116308950000 0.320983240000 1.000000000000 C9 C -0.115444150000 -0.338128810000 0.285208350000 1.000000000000 C10 C -0.230881400000 -0.224036830000 0.283149600000 1.000000000000 C11 C -0.235033100000 -0.052494880000 0.300616610000 1.000000000000 C12 C -0.123803650000 0.010324340000 0.320720160000 1.000000000000 C13 C -0.020941030000 0.233365280000 0.356562230000 1.000000000000 C14 C -0.021880420000 0.408984230000 0.374831860000 1.000000000000 C15 C 0.087494400000 0.467763800000 0.394250080000 1.000000000000 C16 C 0.190878750000 0.690471960000 0.430039500000 1.000000000000 C17 C 0.191900630000 0.870302120000 0.448939810000 1.000000000000 N1 N 0.415675490000 0.633359400000 0.451273310000 1.000000000000 N2 N 0.202013410000 0.171889020000 0.377137670000 1.000000000000 N3 N -0.011325670000 -0.289586880000 0.302929970000 1.000000000000 N4 N -0.127521770000 0.177585240000 0.337806040000 1.000000000000 N5 N 0.085685780000 0.638400510000 0.411877840000 1.000000000000 H1 H 0.304748300000 1.057834150000 0.482169370000 1.000000000000 H2 H 0.496312180000 0.841502170000 0.482781810000 1.000000000000 H3 H 0.394713250000 0.311029200000 0.415081260000 1.000000000000 H4 H 0.181517940000 -0.149779070000 0.341009620000 1.000000000000 H5 H -0.112926560000 -0.475308980000 0.271157280000 1.000000000000 H6 H -0.312751130000 -0.276834790000 0.267656020000 1.000000000000 H7 H -0.318973370000 0.040425940000 0.300128190000 1.000000000000 H8 H -0.107017240000 0.499231380000 0.373934080000 1.000000000000 H9 H 0.105537480000 0.957964810000 0.447613950000 1.000000000000 #END data_5a_opt-QR-14-5224-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.3931 _cell_length_b 5.7956 _cell_length_c 16.3824 _cell_angle_alpha 90.0 _cell_angle_beta 92.7916 _cell_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 0.374220210000 0.330696450000 0.199351000000 1.000000000000 C2 C 0.470933130000 0.257383610000 0.175321380000 1.000000000000 C3 C 0.404937670000 -0.048858730000 0.102339720000 1.000000000000 C4 C 0.418618430000 -0.239835200000 0.053621290000 1.000000000000 C5 C 0.335043850000 -0.371160430000 0.025495780000 1.000000000000 C6 C 0.268468860000 -0.677869040000 -0.047701100000 1.000000000000 C7 C 0.281090190000 -0.873411820000 -0.097585170000 1.000000000000 C8 C 0.198512770000 -0.999922900000 -0.124635460000 1.000000000000 C9 C 0.131734150000 -1.305374880000 -0.197599330000 1.000000000000 C10 C 0.031726550000 -1.247215640000 -0.177203340000 1.000000000000 C11 C 0.016384270000 -1.060307570000 -0.129302230000 1.000000000000 C12 C 0.100671710000 -0.925685860000 -0.100276220000 1.000000000000 C13 C 0.167024590000 -0.619134680000 -0.027015700000 1.000000000000 C14 C 0.153957280000 -0.425833890000 0.022322060000 1.000000000000 C15 C 0.237006020000 -0.296744440000 0.049934760000 1.000000000000 C16 C 0.303726710000 0.009797820000 0.122981310000 1.000000000000 C17 C 0.291885810000 0.208890230000 0.173595400000 1.000000000000 N1 N 0.486859430000 0.078753880000 0.129565070000 1.000000000000 N2 N 0.349010920000 -0.556061580000 -0.021797280000 1.000000000000 N3 N 0.211324660000 -1.190671870000 -0.173367320000 1.000000000000 N4 N 0.086002870000 -0.743262470000 -0.053517710000 1.000000000000 N5 N 0.223576570000 -0.109456650000 0.097756300000 1.000000000000 H1 H 0.368598510000 0.482160850000 0.237647910000 1.000000000000 H2 H 0.536471350000 0.355847930000 0.196198620000 1.000000000000 H3 H 0.492841720000 -0.289341760000 0.036910770000 1.000000000000 H4 H 0.355264090000 -0.923158530000 -0.114346510000 1.000000000000 H5 H 0.143352210000 -1.455291040000 -0.235968000000 1.000000000000 H6 H -0.029871630000 -1.353564390000 -0.200438470000 1.000000000000 H7 H -0.057068070000 -1.007032780000 -0.111730120000 1.000000000000 H8 H 0.079761780000 -0.376197190000 0.039054020000 1.000000000000 H9 H 0.216866350000 0.254945980000 0.189472770000 1.000000000000 #END data_5a_opt-QR-14-9437-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.6741 _cell_length_b 6.2398 _cell_length_c 17.9389 _cell_angle_alpha 90.0 _cell_angle_beta 80.08200000000001 _cell_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 0.447277760000 0.720542480000 0.841658290000 1.000000000000 C2 C 0.449883790000 0.950509440000 0.844432030000 1.000000000000 C3 C 0.592414780000 0.950615900000 0.917842820000 1.000000000000 C4 C 0.665947300000 1.062759000000 0.956422550000 1.000000000000 C5 C 0.742621920000 0.949882270000 0.995155550000 1.000000000000 C6 C 0.885668860000 0.949130470000 1.068694810000 1.000000000000 C7 C 0.961453800000 1.061186600000 1.108343530000 1.000000000000 C8 C 1.036001600000 0.948276020000 1.145915570000 1.000000000000 C9 C 1.178709090000 0.946645390000 1.219184050000 1.000000000000 C10 C 1.183188800000 0.716639220000 1.220030290000 1.000000000000 C11 C 1.111636570000 0.602831480000 1.182566820000 1.000000000000 C12 C 1.033287760000 0.715584070000 1.143094420000 1.000000000000 C13 C 0.890243200000 0.715886800000 1.069643170000 1.000000000000 C14 C 0.815498260000 0.603923640000 1.030522550000 1.000000000000 C15 C 0.739862660000 0.716698650000 0.992327740000 1.000000000000 C16 C 0.596967370000 0.717904540000 0.918758550000 1.000000000000 C17 C 0.519676790000 0.605958930000 0.878238890000 1.000000000000 N1 N 0.517791780000 1.061800590000 0.880096240000 1.000000000000 N2 N 0.813710260000 1.060016600000 1.032378140000 1.000000000000 N3 N 1.109816200000 1.058662290000 1.184497320000 1.000000000000 N4 N 0.963327550000 0.605085560000 1.106506350000 1.000000000000 N5 N 0.667699680000 0.606651110000 0.954518690000 1.000000000000 H1 H 0.387545210000 0.642290580000 0.810360490000 1.000000000000 H2 H 0.391638330000 1.041036310000 0.814995820000 1.000000000000 H3 H 0.665165320000 1.236244240000 0.957138880000 1.000000000000 H4 H 0.960757460000 1.234670920000 1.109123510000 1.000000000000 H5 H 1.236282340000 1.036547310000 1.249318250000 1.000000000000 H6 H 1.243717360000 0.637756940000 1.250549670000 1.000000000000 H7 H 1.110740200000 0.429267450000 1.180952760000 1.000000000000 H8 H 0.816250590000 0.430431910000 1.029781100000 1.000000000000 H9 H 0.522102090000 0.432410940000 0.878337440000 1.000000000000 #END data_5a_opt-QR-5-5877-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3592 _cell_length_b 5.2334 _cell_length_c 23.025 _cell_angle_alpha 90.0 _cell_angle_beta 109.5245 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,+y,-z 2 +x,+y,+z 3 1/2-x,1/2+y,-z 4 1/2+x,1/2+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.229176660000 1.015164970000 0.438968510000 1.000000000000 C2 C 0.347317700000 0.914970690000 0.439592330000 1.000000000000 C3 C 0.361114780000 1.204229110000 0.367339260000 1.000000000000 C4 C 0.425686410000 1.302069500000 0.331011850000 1.000000000000 C5 C 0.375246780000 1.509464150000 0.291236560000 1.000000000000 C6 C 0.388708920000 1.800178870000 0.218821640000 1.000000000000 C7 C 0.453501990000 1.902600370000 0.181424810000 1.000000000000 C8 C 0.402865850000 2.105697570000 0.142793850000 1.000000000000 C9 C 0.415898560000 2.396119540000 0.070627140000 1.000000000000 C10 C 0.298440410000 2.510722250000 0.066437580000 1.000000000000 C11 C 0.233148570000 2.417660410000 0.101662670000 1.000000000000 C12 C 0.283318120000 2.206902720000 0.142186340000 1.000000000000 C13 C 0.269573650000 1.916418270000 0.214512420000 1.000000000000 C14 C 0.204931680000 1.816053050000 0.251390830000 1.000000000000 C15 C 0.255417460000 1.610807020000 0.290624710000 1.000000000000 C16 C 0.242245420000 1.320187390000 0.363053440000 1.000000000000 C17 C 0.177430830000 1.214667600000 0.401302760000 1.000000000000 N1 N 0.410919500000 1.001766630000 0.406118440000 1.000000000000 N2 N 0.438594880000 1.603243930000 0.256203710000 1.000000000000 N3 N 0.466629780000 2.204930280000 0.106402120000 1.000000000000 N4 N 0.219860980000 2.115589500000 0.176598070000 1.000000000000 N5 N 0.192033290000 1.514777970000 0.326245710000 1.000000000000 H1 H 0.183338210000 0.929781310000 0.468626450000 1.000000000000 H2 H 0.388103860000 0.755245120000 0.469872330000 1.000000000000 H3 H 0.514523580000 1.220895170000 0.332838120000 1.000000000000 H4 H 0.542338730000 1.821633470000 0.183199160000 1.000000000000 H5 H 0.467576360000 2.471752850000 0.042264140000 1.000000000000 H6 H 0.263915930000 2.669738720000 0.035220390000 1.000000000000 H7 H 0.144136920000 2.495409770000 0.100724300000 1.000000000000 H8 H 0.116104110000 1.897126740000 0.249592190000 1.000000000000 H9 H 0.088720940000 1.299170160000 0.398665870000 1.000000000000 #END data_5a_opt-QR-15-11854-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 31.9636 _cell_length_b 6.239 _cell_length_c 25.1987 _cell_angle_alpha 90.0 _cell_angle_beta 149.1815 _cell_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 0.444776710000 1.280678140000 0.631553890000 1.000000000000 C2 C 0.448552640000 1.050693960000 0.634628620000 1.000000000000 C3 C 0.518003890000 1.048981570000 0.631257510000 1.000000000000 C4 C 0.555054280000 0.936031980000 0.631040700000 1.000000000000 C5 C 0.591186240000 1.048048650000 0.627749620000 1.000000000000 C6 C 0.660927450000 1.047222830000 0.624507220000 1.000000000000 C7 C 0.699093400000 0.934326160000 0.624325030000 1.000000000000 C8 C 0.734235840000 1.046375790000 0.621172110000 1.000000000000 C9 C 0.803818010000 1.046453780000 0.618018540000 1.000000000000 C10 C 0.803518590000 1.276370080000 0.614826120000 1.000000000000 C11 C 0.767385770000 1.390943330000 0.614846860000 1.000000000000 C12 C 0.730364700000 1.279094540000 0.618048930000 1.000000000000 C13 C 0.660607930000 1.280356590000 0.621213810000 1.000000000000 C14 C 0.622958100000 1.393146300000 0.621377690000 1.000000000000 C15 C 0.587303890000 1.281226400000 0.624616520000 1.000000000000 C16 C 0.517676400000 1.281618640000 0.627964220000 1.000000000000 C17 C 0.478810580000 1.394423740000 0.628300530000 1.000000000000 N1 N 0.482856240000 0.938653650000 0.634537120000 1.000000000000 N2 N 0.627066450000 0.937124380000 0.627664630000 1.000000000000 N3 N 0.771445360000 0.935196410000 0.621043320000 1.000000000000 N4 N 0.695040220000 1.390343490000 0.618065470000 1.000000000000 N5 N 0.550925420000 1.392066480000 0.624773390000 1.000000000000 H1 H 0.414835410000 1.359592630000 0.631958900000 1.000000000000 H2 H 0.421157150000 0.960845870000 0.637213550000 1.000000000000 H3 H 0.556537400000 0.762578830000 0.633366160000 1.000000000000 H4 H 0.700633490000 0.760851970000 0.626642490000 1.000000000000 H5 H 0.832877820000 0.955892440000 0.617948730000 1.000000000000 H6 H 0.832199800000 1.354560350000 0.612477250000 1.000000000000 H7 H 0.765069020000 1.564505730000 0.612598270000 1.000000000000 H8 H 0.621445560000 1.566605970000 0.619055160000 1.000000000000 H9 H 0.478127140000 1.567942670000 0.625963620000 1.000000000000 #END data_5a_opt-QR-14-8575-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.111 _cell_length_b 6.2352 _cell_length_c 15.7576 _cell_angle_alpha 90.0 _cell_angle_beta 94.5083 _cell_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 0.521425170000 0.977794600000 0.611073450000 1.000000000000 C2 C 0.519884740000 0.747613200000 0.614477590000 1.000000000000 C3 C 0.375398300000 0.744463840000 0.687557130000 1.000000000000 C4 C 0.301379920000 0.630680710000 0.726260290000 1.000000000000 C5 C 0.223141960000 0.741984250000 0.764483270000 1.000000000000 C6 C 0.078136170000 0.739689810000 0.837666820000 1.000000000000 C7 C 0.001870760000 0.625935550000 0.877440000000 1.000000000000 C8 C -0.074218150000 0.737307490000 0.914480340000 1.000000000000 C9 C -0.218844610000 0.735901760000 0.987377380000 1.000000000000 C10 C -0.224509600000 0.965940370000 0.987567910000 1.000000000000 C11 C -0.152535020000 1.081362120000 0.949976010000 1.000000000000 C12 C -0.072585010000 0.970213230000 0.911023910000 1.000000000000 C13 C 0.072376790000 0.972956690000 0.837941750000 1.000000000000 C14 C 0.147588770000 1.086601060000 0.798696140000 1.000000000000 C15 C 0.224797000000 0.975383280000 0.761023350000 1.000000000000 C16 C 0.369662690000 0.977208570000 0.687807490000 1.000000000000 C17 C 0.447476630000 1.090876640000 0.647148530000 1.000000000000 N1 N 0.451580290000 0.634805840000 0.650294940000 1.000000000000 N2 N 0.151604690000 0.630274450000 0.801834140000 1.000000000000 N3 N -0.148505210000 0.625300410000 0.953189860000 1.000000000000 N4 N -0.002218330000 1.082264350000 0.874303780000 1.000000000000 N5 N 0.297413540000 1.087023330000 0.723086870000 1.000000000000 H1 H 0.581618850000 1.057352410000 0.579703960000 1.000000000000 H2 H 0.579371720000 0.658277560000 0.585446610000 1.000000000000 H3 H 0.303002730000 0.457110300000 0.727479310000 1.000000000000 H4 H 0.003380970000 0.452353930000 0.878710700000 1.000000000000 H5 H -0.276769490000 0.644712720000 1.017615480000 1.000000000000 H6 H -0.286194160000 1.043587330000 1.017712540000 1.000000000000 H7 H -0.152426810000 1.255022250000 0.947854720000 1.000000000000 H8 H 0.146027890000 1.260174500000 0.797459290000 1.000000000000 H9 H 0.444207570000 1.264487380000 0.646754820000 1.000000000000 #END data_5a_opt-QR-15-6807-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 25.4482 _cell_length_b 12.474 _cell_length_c 8.2846 _cell_angle_alpha 90.0 _cell_angle_beta 78.1659 _cell_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 0.438898180000 0.891103100000 0.698192930000 1.000000000000 C2 C 0.437058760000 0.776038460000 0.703411010000 1.000000000000 C3 C 0.363858440000 0.775606200000 0.917427700000 1.000000000000 C4 C 0.325857480000 0.719325190000 1.028497110000 1.000000000000 C5 C 0.286750170000 0.775588930000 1.142831150000 1.000000000000 C6 C 0.213299820000 0.775593490000 1.357342710000 1.000000000000 C7 C 0.174149020000 0.719333720000 1.471583220000 1.000000000000 C8 C 0.136135740000 0.775623790000 1.582578290000 1.000000000000 C9 C 0.062879290000 0.776074700000 1.796355040000 1.000000000000 C10 C 0.061084640000 0.891127290000 1.801714800000 1.000000000000 C11 C 0.098061840000 0.948256260000 1.693863980000 1.000000000000 C12 C 0.138044410000 0.892043810000 1.577244690000 1.000000000000 C13 C 0.211465630000 0.892259750000 1.362952180000 1.000000000000 C14 C 0.250092740000 0.948479950000 1.250258420000 1.000000000000 C15 C 0.288664900000 0.892254960000 1.137487780000 1.000000000000 C16 C 0.362035440000 0.892030780000 0.922994060000 1.000000000000 C17 C 0.401973670000 0.948230960000 0.806242420000 1.000000000000 N1 N 0.401944690000 0.720190120000 0.805990820000 1.000000000000 N2 N 0.250007260000 0.720307950000 1.250030970000 1.000000000000 N3 N 0.097988600000 0.720212450000 1.693796020000 1.000000000000 N4 N 0.174193540000 0.947505480000 1.471863720000 1.000000000000 N5 N 0.325968450000 0.947488300000 1.028614730000 1.000000000000 H1 H 0.469744210000 0.930394830000 0.607970570000 1.000000000000 H2 H 0.466752330000 0.730911680000 0.616504320000 1.000000000000 H3 H 0.325880340000 0.632527120000 1.028392820000 1.000000000000 H4 H 0.174127090000 0.632543530000 1.471655870000 1.000000000000 H5 H 0.033119610000 0.730952000000 1.883138580000 1.000000000000 H6 H 0.030195960000 0.930434380000 1.891799280000 1.000000000000 H7 H 0.098924210000 1.035073700000 1.691332330000 1.000000000000 H8 H 0.250093300000 1.035272430000 1.250267120000 1.000000000000 H9 H 0.401121350000 1.035056090000 0.808754460000 1.000000000000 #END data_5a_opt-QR-2-3687-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3628 _cell_length_b 6.2364 _cell_length_c 15.0298 _cell_angle_alpha 114.9164 _cell_angle_beta 67.505 _cell_angle_gamma 89.8626 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 0.074611970000 0.398581620000 0.622396410000 1.000000000000 C2 C 0.076374740000 0.172097610000 0.626005010000 1.000000000000 C3 C 0.144396500000 0.319549190000 0.772264800000 1.000000000000 C4 C 0.179754420000 0.283944420000 0.848190220000 1.000000000000 C5 C 0.215976240000 0.475790340000 0.926385200000 1.000000000000 C6 C 0.283988440000 0.624647000000 1.073160010000 1.000000000000 C7 C 0.320222660000 0.591413550000 1.151370060000 1.000000000000 C8 C 0.355291180000 0.781106370000 1.227389040000 1.000000000000 C9 C 0.422933880000 0.930458300000 1.373803420000 1.000000000000 C10 C 0.424490450000 1.164320910000 1.377475320000 1.000000000000 C11 C 0.390292650000 1.203670000000 1.303592470000 1.000000000000 C12 C 0.353507440000 1.010187250000 1.223665360000 1.000000000000 C13 C 0.285694390000 0.861806010000 1.076910590000 1.000000000000 C14 C 0.249927270000 0.896036450000 0.999777750000 1.000000000000 C15 C 0.214230650000 0.705337120000 0.922627260000 1.000000000000 C16 C 0.146097660000 0.556187620000 0.775994000000 1.000000000000 C17 C 0.108891200000 0.587709190000 0.696225170000 1.000000000000 N1 N 0.109026850000 0.131508380000 0.696135660000 1.000000000000 N2 N 0.249982390000 0.439640420000 0.999782620000 1.000000000000 N3 N 0.390522380000 0.747534400000 1.303578050000 1.000000000000 N4 N 0.320145560000 1.047890330000 1.151445150000 1.000000000000 N5 N 0.179646680000 0.740289450000 0.848127460000 1.000000000000 H1 H 0.045841820000 0.414709520000 0.560777530000 1.000000000000 H2 H 0.048799370000 0.021587820000 0.566607160000 1.000000000000 H3 H 0.179869580000 0.110243200000 0.848084020000 1.000000000000 H4 H 0.320411740000 0.417826190000 1.151378220000 1.000000000000 H5 H 0.450462360000 0.900456060000 1.433225730000 1.000000000000 H6 H 0.452876090000 1.305554390000 1.439218650000 1.000000000000 H7 H 0.389303440000 1.375657990000 1.301938060000 1.000000000000 H8 H 0.249792240000 1.069664160000 0.999819610000 1.000000000000 H9 H 0.109524340000 0.763175180000 0.697992460000 1.000000000000 #END data_5a_opt-QR-14-3305-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.7508 _cell_length_b 32.0864 _cell_length_c 7.6457 _cell_angle_alpha 90.0 _cell_angle_beta 129.0303 _cell_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 0.879061110000 0.791902630000 0.635557110000 1.000000000000 C2 C 1.117205110000 0.790296450000 0.860509890000 1.000000000000 C3 C 1.119436900000 0.718833420000 0.862856990000 1.000000000000 C4 C 1.236633880000 0.681818920000 0.973678380000 1.000000000000 C5 C 1.120968330000 0.643552100000 0.864430310000 1.000000000000 C6 C 1.122440540000 0.571867880000 0.865805510000 1.000000000000 C7 C 1.239701670000 0.533764060000 0.976519260000 1.000000000000 C8 C 1.124039110000 0.496591520000 0.867128620000 1.000000000000 C9 C 1.124746650000 0.425124260000 0.867580370000 1.000000000000 C10 C 0.886686890000 0.423182930000 0.642669180000 1.000000000000 C11 C 0.767666550000 0.459155590000 0.530315860000 1.000000000000 C12 C 0.883049710000 0.498240580000 0.639543250000 1.000000000000 C13 C 0.880995660000 0.569868670000 0.637787480000 1.000000000000 C14 C 0.763847480000 0.607453380000 0.527168290000 1.000000000000 C15 C 0.879418300000 0.645206300000 0.636349540000 1.000000000000 C16 C 0.878523090000 0.716839680000 0.635341130000 1.000000000000 C17 C 0.761506910000 0.755744690000 0.524631920000 1.000000000000 N1 N 1.233458080000 0.756109190000 0.970421230000 1.000000000000 N2 N 1.236130320000 0.607793250000 0.973160750000 1.000000000000 N3 N 1.239576110000 0.459478290000 0.976151240000 1.000000000000 N4 N 0.767435790000 0.533401850000 0.530480540000 1.000000000000 N5 N 0.764348340000 0.681509950000 0.527643160000 1.000000000000 H1 H 0.797205590000 0.821963210000 0.558067620000 1.000000000000 H2 H 1.210071560000 0.819375260000 0.948162820000 1.000000000000 H3 H 1.416198300000 0.681974960000 1.143379300000 1.000000000000 H4 H 1.419256180000 0.533877470000 1.146223450000 1.000000000000 H5 H 1.218755760000 0.396173250000 0.956330290000 1.000000000000 H6 H 0.806089130000 0.392998750000 0.566321740000 1.000000000000 H7 H 0.588055370000 0.459870320000 0.360498790000 1.000000000000 H8 H 0.584294660000 0.607318520000 0.357458410000 1.000000000000 H9 H 0.581906400000 0.754766150000 0.354866840000 1.000000000000 #END data_5a_opt-QR-15-9007-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.7415 _cell_length_b 6.2461 _cell_length_c 31.585 _cell_angle_alpha 90.0 _cell_angle_beta 124.3731 _cell_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 0.121038170000 0.258442590000 0.260021990000 1.000000000000 C2 C 0.126853780000 0.028914930000 0.260187000000 1.000000000000 C3 C 0.127098550000 0.025439170000 0.187665940000 1.000000000000 C4 C 0.130067550000 -0.088178120000 0.150968360000 1.000000000000 C5 C 0.127399100000 0.022624390000 0.111262610000 1.000000000000 C6 C 0.127746100000 0.020033920000 0.038563460000 1.000000000000 C7 C 0.130803640000 -0.093570800000 0.000790200000 1.000000000000 C8 C 0.128199840000 0.017372200000 -0.037789030000 1.000000000000 C9 C 0.128627600000 0.015649950000 -0.110271400000 1.000000000000 C10 C 0.122861570000 0.245025260000 -0.114029450000 1.000000000000 C11 C 0.119749090000 0.360263550000 -0.078419740000 1.000000000000 C12 C 0.122290570000 0.249591390000 -0.037940940000 1.000000000000 C13 C 0.121833510000 0.252612340000 0.034695640000 1.000000000000 C14 C 0.118784340000 0.366115050000 0.071956620000 1.000000000000 C15 C 0.121438210000 0.255368020000 0.111127840000 1.000000000000 C16 C 0.121194200000 0.257527140000 0.183819370000 1.000000000000 C17 C 0.118248860000 0.371062130000 0.222442030000 1.000000000000 N1 N 0.129789010000 -0.083719890000 0.226367630000 1.000000000000 N2 N 0.130382680000 -0.088900760000 0.075853020000 1.000000000000 N3 N 0.131239530000 -0.094503600000 -0.074566710000 1.000000000000 N4 N 0.119234430000 0.361479820000 -0.003151540000 1.000000000000 N5 N 0.118484660000 0.366849000000 0.147093720000 1.000000000000 H1 H 0.118994410000 0.337929080000 0.289938220000 1.000000000000 H2 H 0.129037480000 -0.060014190000 0.290407830000 1.000000000000 H3 H 0.134402610000 -0.261270450000 0.152465100000 1.000000000000 H4 H 0.135144800000 -0.266668360000 0.002227490000 1.000000000000 H5 H 0.131085730000 -0.075414420000 -0.138933420000 1.000000000000 H6 H 0.121122060000 0.322328130000 -0.145222900000 1.000000000000 H7 H 0.115423160000 0.533467050000 -0.079024640000 1.000000000000 H8 H 0.114456870000 0.539183170000 0.070478910000 1.000000000000 H9 H 0.113928350000 0.544188510000 0.220133470000 1.000000000000 #END data_5a_opt-QR-9-2062-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 5.3084 _cell_length_b 11.3295 _cell_length_c 21.4494 _cell_angle_alpha 90.0 _cell_angle_beta 92.8068 _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 0.360209180000 1.292624070000 0.502919680000 1.000000000000 C2 C 0.461003750000 1.174971450000 0.502676380000 1.000000000000 C3 C 0.187831080000 1.111176020000 0.575082920000 1.000000000000 C4 C 0.098432280000 1.021486620000 0.611667470000 1.000000000000 C5 C -0.100455810000 1.044363640000 0.651340920000 1.000000000000 C6 C -0.375049070000 0.980787010000 0.723908220000 1.000000000000 C7 C -0.468776760000 0.890146970000 0.761572360000 1.000000000000 C8 C -0.663647330000 0.914004720000 0.800102590000 1.000000000000 C9 C -0.938007870000 0.851016050000 0.872415770000 1.000000000000 C10 C -1.052449410000 0.965502400000 0.876236660000 1.000000000000 C11 C -0.967605800000 1.055149970000 0.840763490000 1.000000000000 C12 C -0.765506030000 1.033064380000 0.800329710000 1.000000000000 C13 C -0.491116030000 1.096858250000 0.727856410000 1.000000000000 C14 C -0.399365480000 1.187000250000 0.690708280000 1.000000000000 C15 C -0.202462760000 1.163702420000 0.651573980000 1.000000000000 C16 C 0.072045030000 1.227004840000 0.579001830000 1.000000000000 C17 C 0.168692930000 1.318270720000 0.540476960000 1.000000000000 N1 N 0.382021310000 1.088234450000 0.536401560000 1.000000000000 N2 N -0.186087420000 0.956796470000 0.686640090000 1.000000000000 N3 N -0.754417610000 0.825081410000 0.836745190000 1.000000000000 N4 N -0.682206470000 1.120313470000 0.765656310000 1.000000000000 N5 N -0.114737880000 1.251717180000 0.615713620000 1.000000000000 H1 H 0.438705220000 1.358966960000 0.473077990000 1.000000000000 H2 H 0.614271980000 1.155177030000 0.472476930000 1.000000000000 H3 H 0.179785290000 0.933974320000 0.610124920000 1.000000000000 H4 H -0.387632470000 0.802581970000 0.760081960000 1.000000000000 H5 H -1.007029890000 0.779733450000 0.900987500000 1.000000000000 H6 H -1.204766840000 0.978397530000 0.907388730000 1.000000000000 H7 H -1.045720970000 1.143447740000 0.841418970000 1.000000000000 H8 H -0.480579670000 1.274539610000 0.692235900000 1.000000000000 H9 H 0.084193830000 1.405103880000 0.542840810000 1.000000000000 #END data_5a_opt-QR-15-6167-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.3769 _cell_length_b 5.1732 _cell_length_c 44.4265 _cell_angle_alpha 90.0 _cell_angle_beta 80.8415 _cell_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 0.302049480000 0.562181340000 0.969716050000 1.000000000000 C2 C 0.419570600000 0.461914420000 0.970028990000 1.000000000000 C3 C 0.503628600000 0.751700560000 0.933840030000 1.000000000000 C4 C 0.603521710000 0.849751370000 0.915650240000 1.000000000000 C5 C 0.591767980000 1.057538060000 0.895729420000 1.000000000000 C6 C 0.675636910000 1.348769270000 0.859475070000 1.000000000000 C7 C 0.776786520000 1.451448640000 0.840743470000 1.000000000000 C8 C 0.763740000000 1.654939420000 0.821387970000 1.000000000000 C9 C 0.846949040000 1.945888630000 0.785250260000 1.000000000000 C10 C 0.733584940000 2.060671760000 0.783157400000 1.000000000000 C11 C 0.634043760000 1.967338110000 0.800799660000 1.000000000000 C12 C 0.644785830000 1.756201270000 0.821093010000 1.000000000000 C13 C 0.560714260000 1.465143080000 0.857313270000 1.000000000000 C14 C 0.460235170000 1.364640430000 0.875777010000 1.000000000000 C15 C 0.472539370000 1.158959570000 0.895432640000 1.000000000000 C16 C 0.388950800000 0.867809510000 0.931693310000 1.000000000000 C17 C 0.286950620000 0.762054720000 0.950852250000 1.000000000000 N1 N 0.515715890000 0.548864480000 0.953260090000 1.000000000000 N2 N 0.689171800000 1.151521860000 0.878181780000 1.000000000000 N3 N 0.862863040000 1.754324750000 0.803171360000 1.000000000000 N4 N 0.547889030000 1.664687900000 0.838324970000 1.000000000000 N5 N 0.374542690000 1.062741690000 0.913269870000 1.000000000000 H1 H 0.227376190000 0.476628640000 0.984569590000 1.000000000000 H2 H 0.430907140000 0.301922170000 0.985190800000 1.000000000000 H3 H 0.690563340000 0.768491760000 0.916567930000 1.000000000000 H4 H 0.863910850000 1.370412400000 0.841623640000 1.000000000000 H5 H 0.926190050000 2.021670050000 0.771051410000 1.000000000000 H6 H 0.729428070000 2.219950890000 0.767518450000 1.000000000000 H7 H 0.545957640000 2.045191990000 0.800329370000 1.000000000000 H8 H 0.373152900000 1.445733440000 0.874884650000 1.000000000000 H9 H 0.200816960000 0.846695660000 0.949530690000 1.000000000000 #END data_5a_opt-QR-2-2466-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 17.3627 _cell_length_b 6.2413 _cell_length_c 7.0832 _cell_angle_alpha 101.7216 _cell_angle_beta 59.83990000000001 _cell_angle_gamma 102.6141 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 0.380445370000 0.300759430000 0.486374390000 1.000000000000 C2 C 0.385313860000 0.073621560000 0.485003640000 1.000000000000 C3 C 0.529070590000 0.093579650000 0.196916490000 1.000000000000 C4 C 0.604313290000 -0.006995010000 0.050220360000 1.000000000000 C5 C 0.680504400000 0.115501490000 -0.106491080000 1.000000000000 C6 C 0.824697370000 0.136472230000 -0.395239970000 1.000000000000 C7 C 0.902180430000 0.036320820000 -0.546253550000 1.000000000000 C8 C 0.976185900000 0.158602790000 -0.698435390000 1.000000000000 C9 C 1.119986030000 0.180437020000 -0.986246750000 1.000000000000 C10 C 1.122258800000 0.408613990000 -0.999147770000 1.000000000000 C11 C 1.049037310000 0.511075640000 -0.856770210000 1.000000000000 C12 C 0.971199600000 0.388400290000 -0.697004790000 1.000000000000 C13 C 0.827037120000 0.367841210000 -0.408526030000 1.000000000000 C14 C 0.750623920000 0.468037330000 -0.259631810000 1.000000000000 C15 C 0.675478510000 0.345785830000 -0.105032730000 1.000000000000 C16 C 0.531386540000 0.324452110000 0.183711690000 1.000000000000 C17 C 0.452337410000 0.424309280000 0.338102110000 1.000000000000 N1 N 0.454890170000 -0.026913330000 0.349660510000 1.000000000000 N2 N 0.753232050000 0.016608500000 -0.248067080000 1.000000000000 N3 N 1.051651740000 0.059855810000 -0.845423140000 1.000000000000 N4 N 0.899619960000 0.487795250000 -0.557875120000 1.000000000000 N5 N 0.601649270000 0.444455370000 0.038798360000 1.000000000000 H1 H 0.319419470000 0.369767720000 0.605872480000 1.000000000000 H2 H 0.327469750000 -0.024144160000 0.604243140000 1.000000000000 H3 H 0.605226750000 -0.178759670000 0.054620470000 1.000000000000 H4 H 0.903187410000 -0.135419470000 -0.542061460000 1.000000000000 H5 H 1.178875360000 0.099635290000 -1.100838430000 1.000000000000 H6 H 1.182424960000 0.495262320000 -1.122335240000 1.000000000000 H7 H 1.046370490000 0.682680940000 -0.857640160000 1.000000000000 H8 H 0.749647070000 0.639792300000 -0.263922920000 1.000000000000 H9 H 0.453054610000 0.596401560000 0.330444800000 1.000000000000 #END data_5a_opt-QR-14-8365-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2363 _cell_length_b 7.2207 _cell_length_c 39.6227 _cell_angle_alpha 90.0 _cell_angle_beta 133.8181 _cell_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 0.776474950000 0.508458440000 0.134107370000 1.000000000000 C2 C 0.998539890000 0.509625520000 0.132267100000 1.000000000000 C3 C 0.679985440000 0.641795200000 0.059335240000 1.000000000000 C4 C 0.626715780000 0.709353910000 0.021463290000 1.000000000000 C5 C 0.343623210000 0.781109980000 -0.017478340000 1.000000000000 C6 C 0.023396040000 0.913892210000 -0.090598930000 1.000000000000 C7 C -0.034767760000 0.983617700000 -0.129572550000 1.000000000000 C8 C -0.312943370000 1.053495550000 -0.167379700000 1.000000000000 C9 C -0.633046620000 1.186044340000 -0.240268840000 1.000000000000 C10 C -0.870888580000 1.191506890000 -0.242032750000 1.000000000000 C11 C -0.823996470000 1.125648580000 -0.205236180000 1.000000000000 C12 C -0.537527070000 1.052214320000 -0.165495860000 1.000000000000 C13 C -0.218012980000 0.919377530000 -0.092438530000 1.000000000000 C14 C -0.162100480000 0.850625340000 -0.054001230000 1.000000000000 C15 C 0.118578570000 0.779791510000 -0.015584280000 1.000000000000 C16 C 0.439169820000 0.647251240000 0.057510230000 1.000000000000 C17 C 0.501108480000 0.576230900000 0.097322770000 1.000000000000 N1 N 0.956987960000 0.571982470000 0.097272490000 1.000000000000 N2 N 0.294003140000 0.846507340000 -0.054056120000 1.000000000000 N3 N -0.368344420000 1.121453970000 -0.205338790000 1.000000000000 N4 N -0.490967500000 0.987838810000 -0.129533620000 1.000000000000 N5 N 0.170747780000 0.713435370000 0.021554230000 1.000000000000 H1 H 0.832574590000 0.453521250000 0.164864560000 1.000000000000 H2 H 1.218404050000 0.455122250000 0.161858320000 1.000000000000 H3 H 0.800247360000 0.707615610000 0.021449570000 1.000000000000 H4 H 0.138532310000 0.981985190000 -0.129638300000 1.000000000000 H5 H -0.672463330000 1.238992470000 -0.269878390000 1.000000000000 H6 H -1.083991420000 1.248159610000 -0.272738880000 1.000000000000 H7 H -0.993686590000 1.125837450000 -0.204331160000 1.000000000000 H8 H -0.335514400000 0.852301720000 -0.053961630000 1.000000000000 H9 H 0.323841240000 0.579471580000 0.096494830000 1.000000000000 #END data_5a_opt-QR-2-9609-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.2034 _cell_length_b 13.3852 _cell_length_c 8.7652 _cell_angle_alpha 124.92130000000002 _cell_angle_beta 113.53010000000002 _cell_angle_gamma 83.8437 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 0.251529630000 0.596919070000 0.626751490000 1.000000000000 C2 C 0.318404220000 0.640621550000 0.537885300000 1.000000000000 C3 C 0.111131270000 0.789307240000 0.602407860000 1.000000000000 C4 C 0.038638970000 0.885991780000 0.591798600000 1.000000000000 C5 C -0.107419820000 0.945825410000 0.670804930000 1.000000000000 C6 C -0.315386300000 1.094888480000 0.736076680000 1.000000000000 C7 C -0.390926290000 1.193893870000 0.726638960000 1.000000000000 C8 C -0.533729040000 1.251514420000 0.804819900000 1.000000000000 C9 C -0.741214030000 1.400057690000 0.870432130000 1.000000000000 C10 C -0.818353250000 1.363757060000 0.962566100000 1.000000000000 C11 C -0.749538240000 1.268843530000 0.974558430000 1.000000000000 C12 C -0.601386260000 1.207225690000 0.894667870000 1.000000000000 C13 C -0.393802490000 1.058096280000 0.829433420000 1.000000000000 C14 C -0.319705140000 0.960196720000 0.839319230000 1.000000000000 C15 C -0.175214590000 0.901404610000 0.760803520000 1.000000000000 C16 C 0.032923180000 0.752579860000 0.695549410000 1.000000000000 C17 C 0.111018110000 0.652020490000 0.704404550000 1.000000000000 N1 N 0.253865610000 0.731281690000 0.525076550000 1.000000000000 N2 N -0.176767390000 1.039601920000 0.659987290000 1.000000000000 N3 N -0.606865180000 1.348187010000 0.795207020000 1.000000000000 N4 N -0.533933720000 1.114571860000 0.906054230000 1.000000000000 N5 N -0.104194970000 0.806529650000 0.771141280000 1.000000000000 H1 H 0.314452490000 0.520681530000 0.630402250000 1.000000000000 H2 H 0.430928560000 0.596015390000 0.476044600000 1.000000000000 H3 H 0.092995300000 0.916077170000 0.523427540000 1.000000000000 H4 H -0.336751520000 1.224097760000 0.658323190000 1.000000000000 H5 H -0.797124310000 1.476126800000 0.861403540000 1.000000000000 H6 H -0.930243110000 1.412812150000 1.021089710000 1.000000000000 H7 H -0.801358570000 1.236966950000 1.042227760000 1.000000000000 H8 H -0.373974300000 0.930049240000 0.907663370000 1.000000000000 H9 H 0.054303800000 0.623615700000 0.773563100000 1.000000000000 #END data_5a_opt-QR-15-7099-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.4854 _cell_length_b 6.2444 _cell_length_c 25.2711 _cell_angle_alpha 90.0 _cell_angle_beta 100.3374 _cell_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 0.146115740000 0.483610040000 0.691132410000 1.000000000000 C2 C 0.146585710000 0.254278660000 0.686823500000 1.000000000000 C3 C 0.041583880000 0.256307370000 0.613768670000 1.000000000000 C4 C -0.011412510000 0.145553880000 0.574618980000 1.000000000000 C5 C -0.069007990000 0.259288960000 0.536796190000 1.000000000000 C6 C -0.174250730000 0.262221340000 0.463500290000 1.000000000000 C7 C -0.228818750000 0.151593430000 0.423219500000 1.000000000000 C8 C -0.284770640000 0.265353530000 0.386473690000 1.000000000000 C9 C -0.389678740000 0.269162220000 0.313370270000 1.000000000000 C10 C -0.395345060000 0.498642670000 0.314047310000 1.000000000000 C11 C -0.343935640000 0.611059850000 0.352189130000 1.000000000000 C12 C -0.285231960000 0.497399170000 0.390877100000 1.000000000000 C13 C -0.180091980000 0.494909850000 0.464171400000 1.000000000000 C14 C -0.126292630000 0.605474430000 0.503924740000 1.000000000000 C15 C -0.069469350000 0.491840000000 0.541225290000 1.000000000000 C16 C 0.035774770000 0.488487620000 0.614445090000 1.000000000000 C17 C 0.091574870000 0.598978890000 0.655519250000 1.000000000000 N1 N 0.097734070000 0.144301540000 0.650577220000 1.000000000000 N2 N -0.120143120000 0.150535790000 0.498935140000 1.000000000000 N3 N -0.337877050000 0.156383160000 0.347211080000 1.000000000000 N4 N -0.234992850000 0.606540190000 0.428154760000 1.000000000000 N5 N -0.017514350000 0.600510260000 0.579634070000 1.000000000000 H1 H 0.189340380000 0.560764670000 0.722769190000 1.000000000000 H2 H 0.190438270000 0.163114040000 0.715505290000 1.000000000000 H3 H -0.009071880000 -0.027503990000 0.572781660000 1.000000000000 H4 H -0.226566180000 -0.021462210000 0.421307360000 1.000000000000 H5 H -0.431064050000 0.180355020000 0.282703200000 1.000000000000 H6 H -0.440582300000 0.578251530000 0.284067810000 1.000000000000 H7 H -0.344991240000 0.784166510000 0.354909860000 1.000000000000 H8 H -0.128587890000 0.778519450000 0.505795780000 1.000000000000 H9 H 0.088054510000 0.772144990000 0.656532580000 1.000000000000 #END data_5a_opt-QR-15-15288-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 50.0647 _cell_length_b 6.2371 _cell_length_c 8.2567 _cell_angle_alpha 90.0 _cell_angle_beta 87.77300000000001 _cell_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 0.219130940000 0.285937350000 0.425585620000 1.000000000000 C2 C 0.218330410000 0.055781610000 0.430074430000 1.000000000000 C3 C 0.181769230000 0.054017800000 0.606184310000 1.000000000000 C4 C 0.162835470000 -0.059010460000 0.697650590000 1.000000000000 C5 C 0.143245630000 0.053031400000 0.791656250000 1.000000000000 C6 C 0.106560680000 0.052114260000 0.968105860000 1.000000000000 C7 C 0.087060170000 -0.060909560000 1.062183430000 1.000000000000 C8 C 0.068007120000 0.051219960000 1.153399200000 1.000000000000 C9 C 0.031410780000 0.051193030000 1.329238930000 1.000000000000 C10 C 0.030390790000 0.281282030000 1.333452630000 1.000000000000 C11 C 0.048808900000 0.395989520000 1.244634450000 1.000000000000 C12 C 0.068835780000 0.284073450000 1.148830920000 1.000000000000 C13 C 0.105514660000 0.285410620000 0.972562800000 1.000000000000 C14 C 0.124752660000 0.398314000000 0.879774760000 1.000000000000 C15 C 0.144083750000 0.286381360000 0.787068790000 1.000000000000 C16 C 0.180731070000 0.286817900000 0.610590810000 1.000000000000 C17 C 0.200621540000 0.399718850000 0.514417490000 1.000000000000 N1 N 0.200844260000 -0.056342530000 0.514576550000 1.000000000000 N2 N 0.124948100000 -0.058019530000 0.879931700000 1.000000000000 N3 N 0.049010440000 -0.060100560000 1.244964050000 1.000000000000 N4 N 0.086833670000 0.395437890000 1.062065750000 1.000000000000 N5 N 0.162656780000 0.397295020000 0.697425830000 1.000000000000 H1 H 0.234503790000 0.364905390000 0.351266910000 1.000000000000 H2 H 0.233214700000 -0.034112200000 0.358613760000 1.000000000000 H3 H 0.162940170000 -0.232592890000 0.697734640000 1.000000000000 H4 H 0.087130520000 -0.234478300000 1.062405830000 1.000000000000 H5 H 0.016593670000 -0.039413210000 1.400691920000 1.000000000000 H6 H 0.014921990000 0.359516080000 1.407457880000 1.000000000000 H7 H 0.049144230000 0.569643710000 1.242406840000 1.000000000000 H8 H 0.124664910000 0.571898390000 0.879633370000 1.000000000000 H9 H 0.200106450000 0.573351850000 0.516327660000 1.000000000000 #END data_5a_opt-QR-14-7342-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.0504 _cell_length_b 6.2405 _cell_length_c 17.9528 _cell_angle_alpha 90.0 _cell_angle_beta 133.9793 _cell_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 0.055987390000 0.787927000000 0.372578280000 1.000000000000 C2 C 0.049152240000 0.558117110000 0.368770860000 1.000000000000 C3 C -0.092374910000 0.558523770000 0.370478790000 1.000000000000 C4 C -0.167472930000 0.446736560000 0.369499880000 1.000000000000 C5 C -0.241492620000 0.559850960000 0.372275660000 1.000000000000 C6 C -0.383516150000 0.561146010000 0.373871340000 1.000000000000 C7 C -0.460830510000 0.449443420000 0.372835450000 1.000000000000 C8 C -0.532758140000 0.562582140000 0.375488420000 1.000000000000 C9 C -0.674420190000 0.564780450000 0.377033660000 1.000000000000 C10 C -0.674630460000 0.794643010000 0.380889320000 1.000000000000 C11 C -0.601464780000 0.908114010000 0.382045300000 1.000000000000 C12 C -0.525756270000 0.795096900000 0.379370910000 1.000000000000 C13 C -0.383734860000 0.794244650000 0.377868930000 1.000000000000 C14 C -0.307448030000 0.905847050000 0.378906670000 1.000000000000 C15 C -0.234436260000 0.792861440000 0.376168630000 1.000000000000 C16 C -0.092575050000 0.791116270000 0.374468210000 1.000000000000 C17 C -0.013761830000 0.902695470000 0.375359740000 1.000000000000 N1 N -0.020337270000 0.447145280000 0.367718130000 1.000000000000 N2 N -0.314122050000 0.450060190000 0.371200730000 1.000000000000 N3 N -0.608103660000 0.452556440000 0.374423330000 1.000000000000 N4 N -0.454237920000 0.905274230000 0.380527980000 1.000000000000 N5 N -0.160744800000 0.902569570000 0.377205610000 1.000000000000 H1 H 0.116759990000 0.865906050000 0.373131210000 1.000000000000 H2 H 0.105290570000 0.467413690000 0.366535620000 1.000000000000 H3 H -0.169906740000 0.273357920000 0.366636320000 1.000000000000 H4 H -0.463362970000 0.276056650000 0.369976220000 1.000000000000 H5 H -0.733255280000 0.475154180000 0.376141280000 1.000000000000 H6 H -0.733246210000 0.873718930000 0.382785550000 1.000000000000 H7 H -0.597338570000 1.081548040000 0.384846670000 1.000000000000 H8 H -0.304961950000 1.079238820000 0.381781120000 1.000000000000 H9 H -0.012955180000 1.076161000000 0.378236710000 1.000000000000 #END data_5a_opt-QR-15-5935-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 22.3528 _cell_length_b 6.2439 _cell_length_c 18.8247 _cell_angle_alpha 90.0 _cell_angle_beta 101.1543 _cell_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 0.473756200000 1.233717870000 0.651012280000 1.000000000000 C2 C 0.478168380000 1.004235510000 0.653316110000 1.000000000000 C3 C 0.549608580000 1.001143920000 0.580803750000 1.000000000000 C4 C 0.587989400000 0.887767990000 0.545153100000 1.000000000000 C5 C 0.624888120000 0.998784170000 0.504403460000 1.000000000000 C6 C 0.696570670000 0.996589020000 0.431734520000 1.000000000000 C7 C 0.736089650000 0.883240840000 0.395019330000 1.000000000000 C8 C 0.771929120000 0.994353510000 0.355436880000 1.000000000000 C9 C 0.843440670000 0.993054740000 0.282995690000 1.000000000000 C10 C 0.842577440000 1.222412770000 0.277129940000 1.000000000000 C11 C 0.805184610000 1.337441440000 0.311634830000 1.000000000000 C12 C 0.767414540000 1.226546690000 0.353118080000 1.000000000000 C13 C 0.695729140000 1.229170150000 0.425690010000 1.000000000000 C14 C 0.656746840000 1.342420480000 0.461884620000 1.000000000000 C15 C 0.620360650000 1.231466910000 0.502077240000 1.000000000000 C16 C 0.548745900000 1.233234000000 0.574781420000 1.000000000000 C17 C 0.508500640000 1.346510020000 0.612371170000 1.000000000000 N1 N 0.513702230000 0.891792290000 0.620526810000 1.000000000000 N2 N 0.661997610000 0.887441650000 0.470060300000 1.000000000000 N3 N 0.810419860000 0.882704160000 0.319731800000 1.000000000000 N4 N 0.730860200000 1.338203480000 0.386840750000 1.000000000000 N5 N 0.582697380000 1.342734110000 0.537025270000 1.000000000000 H1 H 0.442761650000 1.313003420000 0.680216630000 1.000000000000 H2 H 0.450188130000 0.915126330000 0.684379640000 1.000000000000 H3 H 0.589920820000 0.714695770000 0.548241920000 1.000000000000 H4 H 0.738062650000 0.710159280000 0.398059680000 1.000000000000 H5 H 0.873513980000 0.902175000000 0.255212210000 1.000000000000 H6 H 0.871857110000 1.299879660000 0.245242570000 1.000000000000 H7 H 0.802379490000 1.510602630000 0.309431010000 1.000000000000 H8 H 0.654789460000 1.515490400000 0.458820450000 1.000000000000 H9 H 0.507367900000 1.519626100000 0.608452930000 1.000000000000 #END data_5a_opt-QR-15-13526-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.4589 _cell_length_b 6.239 _cell_length_c 22.7782 _cell_angle_alpha 90.0 _cell_angle_beta 100.5673 _cell_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 0.399524050000 1.282501380000 0.225136430000 1.000000000000 C2 C 0.401056220000 1.512123410000 0.229712890000 1.000000000000 C3 C 0.328547310000 1.510829320000 0.301387530000 1.000000000000 C4 C 0.292522480000 1.622092760000 0.339953150000 1.000000000000 C5 C 0.252173350000 1.508604830000 0.376901130000 1.000000000000 C6 C 0.179520130000 1.506398340000 0.448812330000 1.000000000000 C7 C 0.142433150000 1.617554700000 0.488513510000 1.000000000000 C8 C 0.103241000000 1.504041050000 0.524387070000 1.000000000000 C9 C 0.030828350000 1.500974130000 0.596129370000 1.000000000000 C10 C 0.025719390000 1.271241110000 0.595110650000 1.000000000000 C11 C 0.060614660000 1.158308070000 0.557513800000 1.000000000000 C12 C 0.101707460000 1.271700950000 0.519722450000 1.000000000000 C13 C 0.174267350000 1.273453850000 0.447796170000 1.000000000000 C14 C 0.210818950000 1.162391210000 0.408619000000 1.000000000000 C15 C 0.250628600000 1.275765610000 0.372189160000 1.000000000000 C16 C 0.323324550000 1.278387590000 0.300361780000 1.000000000000 C17 C 0.361278780000 1.167372730000 0.259898770000 1.000000000000 N1 N 0.367903910000 1.622585760000 0.265437870000 1.000000000000 N2 N 0.217461490000 1.617863890000 0.414208740000 1.000000000000 N3 N 0.067167550000 1.613532130000 0.563085080000 1.000000000000 N4 N 0.135781410000 1.162071690000 0.482961630000 1.000000000000 N5 N 0.285931460000 1.166604840000 0.334341860000 1.000000000000 H1 H 0.428984910000 1.204949730000 0.193982600000 1.000000000000 H2 H 0.431815890000 1.603100970000 0.201720710000 1.000000000000 H3 H 0.295044640000 1.795350290000 0.342018940000 1.000000000000 H4 H 0.144894170000 1.790814860000 0.490629480000 1.000000000000 H5 H 0.002737070000 1.590183900000 0.626359640000 1.000000000000 H6 H -0.005898640000 1.191851550000 0.624426760000 1.000000000000 H7 H 0.058994160000 0.984996640000 0.554584890000 1.000000000000 H8 H 0.208337810000 0.989139880000 0.406522700000 1.000000000000 H9 H 0.357955700000 0.994009150000 0.258655140000 1.000000000000 #END data_5a_opt-QR-4-1477-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2344 _cell_length_b 6.5288 _cell_length_c 16.4895 _cell_angle_alpha 90.0 _cell_angle_beta 73.7901 _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 0.184219340000 0.914479740000 0.341638500000 1.000000000000 C2 C 0.411237590000 0.914429080000 0.345878060000 1.000000000000 C3 C 0.302526240000 0.914475650000 0.490702610000 1.000000000000 C4 C 0.358052520000 0.914470430000 0.566184900000 1.000000000000 C5 C 0.187167460000 0.914437040000 0.643253800000 1.000000000000 C6 C 0.077267450000 0.914227470000 0.788484820000 1.000000000000 C7 C 0.131064830000 0.914062880000 0.866198350000 1.000000000000 C8 C -0.038218120000 0.913849020000 0.941051480000 1.000000000000 C9 C -0.148672780000 0.913472620000 1.085855180000 1.000000000000 C10 C -0.381106710000 0.913475760000 1.088803030000 1.000000000000 C11 C -0.439870300000 0.913689010000 1.015388880000 1.000000000000 C12 C -0.267855870000 0.913983320000 0.936697470000 1.000000000000 C13 C -0.158459210000 0.914366120000 0.791543910000 1.000000000000 C14 C -0.212965310000 0.914517900000 0.714899920000 1.000000000000 C15 C -0.042958480000 0.914598560000 0.638875680000 1.000000000000 C16 C 0.067307100000 0.914596190000 0.493724240000 1.000000000000 C17 C 0.014870830000 0.914539940000 0.414391940000 1.000000000000 N1 N 0.470209600000 0.914407690000 0.415650800000 1.000000000000 N2 N 0.242593730000 0.914264360000 0.716192280000 1.000000000000 N3 N 0.015388630000 0.913619710000 1.016731470000 1.000000000000 N4 N -0.324545850000 0.914255500000 0.864958670000 1.000000000000 N5 N -0.097469060000 0.914692040000 0.564830470000 1.000000000000 H1 H 0.151950510000 0.914399140000 0.280369910000 1.000000000000 H2 H 0.545818230000 0.914374410000 0.287346460000 1.000000000000 H3 H 0.531376270000 0.914530610000 0.566631630000 1.000000000000 H4 H 0.304287950000 0.914114140000 0.866739860000 1.000000000000 H5 H -0.103050860000 0.913324760000 1.144915700000 1.000000000000 H6 H -0.505767160000 0.913220520000 1.149617940000 1.000000000000 H7 H -0.611938120000 0.913579620000 1.013204630000 1.000000000000 H8 H -0.386237150000 0.914467230000 0.714400660000 1.000000000000 H9 H -0.159754280000 0.914475570000 0.415603230000 1.000000000000 #END data_5a_opt-QR-14-7958-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.1083 _cell_length_b 6.2346 _cell_length_c 25.9774 _cell_angle_alpha 90.0 _cell_angle_beta 101.2741 _cell_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 0.207824850000 0.057513870000 0.310951480000 1.000000000000 C2 C 0.213052740000 0.287726230000 0.312765520000 1.000000000000 C3 C 0.423108570000 0.288609240000 0.386063840000 1.000000000000 C4 C 0.532177360000 0.401242750000 0.424105590000 1.000000000000 C5 C 0.644485300000 0.288665540000 0.463257850000 1.000000000000 C6 C 0.855318090000 0.288672730000 0.536718060000 1.000000000000 C7 C 0.967672660000 0.401253890000 0.575854830000 1.000000000000 C8 C 1.076860190000 0.288620820000 0.613866530000 1.000000000000 C9 C 1.287188040000 0.287740730000 0.687088900000 1.000000000000 C10 C 1.292420330000 0.057555700000 0.688894530000 1.000000000000 C11 C 1.186276180000 -0.056752600000 0.651946120000 1.000000000000 C12 C 1.071470210000 0.055704380000 0.612007210000 1.000000000000 C13 C 0.860649920000 0.055253830000 0.538611590000 1.000000000000 C14 C 0.749827630000 -0.057229160000 0.500007060000 1.000000000000 C15 C 0.639028160000 0.055240730000 0.461394830000 1.000000000000 C16 C 0.428419360000 0.055687860000 0.387947050000 1.000000000000 C17 C 0.313838620000 -0.056764850000 0.347947500000 1.000000000000 N1 N 0.313795460000 0.399489910000 0.347917580000 1.000000000000 N2 N 0.749920300000 0.399274370000 0.499975540000 1.000000000000 N3 N 1.186337930000 0.399502240000 0.651967640000 1.000000000000 N4 N 0.967690600000 -0.055271250000 0.575901610000 1.000000000000 N5 N 0.532011960000 -0.055282480000 0.424096560000 1.000000000000 H1 H 0.119302400000 -0.021124280000 0.280061700000 1.000000000000 H2 H 0.127745860000 0.378026250000 0.283017140000 1.000000000000 H3 H 0.532036820000 0.574884110000 0.424092940000 1.000000000000 H4 H 0.967704270000 0.574884520000 0.575897380000 1.000000000000 H5 H 1.372569430000 0.378047620000 0.716817780000 1.000000000000 H6 H 1.381135150000 -0.021093660000 0.719743800000 1.000000000000 H7 H 1.183878300000 -0.230460250000 0.651069510000 1.000000000000 H8 H 0.749881380000 -0.230870550000 0.499996630000 1.000000000000 H9 H 0.316356620000 -0.230491430000 0.348794830000 1.000000000000 #END data_5a_opt-QR-14-3991-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.1544 _cell_length_b 6.2371 _cell_length_c 15.7527 _cell_angle_alpha 90.0 _cell_angle_beta 94.9513 _cell_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 0.717951830000 0.725921800000 0.011581730000 1.000000000000 C2 C 0.715988550000 0.955883690000 0.016028280000 1.000000000000 C3 C 0.572378530000 0.955361060000 0.088824460000 1.000000000000 C4 C 0.498604470000 1.067162980000 0.127896810000 1.000000000000 C5 C 0.421115290000 0.953948470000 0.165550720000 1.000000000000 C6 C 0.277152320000 0.952530200000 0.238648840000 1.000000000000 C7 C 0.201240120000 1.064256520000 0.278911700000 1.000000000000 C8 C 0.125979220000 0.950996330000 0.315496620000 1.000000000000 C9 C -0.017520780000 0.948701270000 0.388459490000 1.000000000000 C10 C -0.022656220000 0.718672940000 0.387652180000 1.000000000000 C11 C 0.048967240000 0.605182900000 0.349524060000 1.000000000000 C12 C 0.128015210000 0.718311450000 0.310956260000 1.000000000000 C13 C 0.271831450000 0.719301080000 0.237842780000 1.000000000000 C14 C 0.346709530000 0.607650080000 0.198130550000 1.000000000000 C15 C 0.423148270000 0.720769320000 0.160983360000 1.000000000000 C16 C 0.567086530000 0.722617990000 0.087993650000 1.000000000000 C17 C 0.644690090000 0.611038040000 0.047024880000 1.000000000000 N1 N 0.647893840000 1.066863880000 0.052204750000 1.000000000000 N2 N 0.349904800000 1.063736060000 0.203375320000 1.000000000000 N3 N 0.052065360000 1.061026330000 0.354732330000 1.000000000000 N4 N 0.197997610000 0.608139250000 0.273701790000 1.000000000000 N5 N 0.495482280000 0.611059050000 0.122623250000 1.000000000000 H1 H 0.777965240000 0.647946380000 -0.019962600000 1.000000000000 H2 H 0.774913310000 1.046670420000 -0.012502800000 1.000000000000 H3 H 0.499841010000 1.240660560000 0.129812630000 1.000000000000 H4 H 0.202353810000 1.237735490000 0.280870530000 1.000000000000 H5 H -0.075161700000 1.038340370000 0.419092610000 1.000000000000 H6 H -0.083647300000 0.639512090000 0.417552730000 1.000000000000 H7 H 0.049499760000 0.431640950000 0.346745290000 1.000000000000 H8 H 0.345542970000 0.434171640000 0.196181560000 1.000000000000 H9 H 0.641818810000 0.437431280000 0.045928080000 1.000000000000 #END data_5a_opt-QR-14-9340-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.9141 _cell_length_b 6.2338 _cell_length_c 26.191 _cell_angle_alpha 90.0 _cell_angle_beta 84.9993 _cell_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 0.777992290000 0.777696390000 0.012134800000 1.000000000000 C2 C 0.777794320000 0.547448500000 0.010041340000 1.000000000000 C3 C 0.631832910000 0.544395070000 -0.061842180000 1.000000000000 C4 C 0.557740720000 0.430627130000 -0.099301320000 1.000000000000 C5 C 0.478146160000 0.542026540000 -0.137583570000 1.000000000000 C6 C 0.331949560000 0.539856100000 -0.209714030000 1.000000000000 C7 C 0.255733680000 0.426120330000 -0.248307050000 1.000000000000 C8 C 0.178482670000 0.537612040000 -0.285494260000 1.000000000000 C9 C 0.032813960000 0.536307870000 -0.357432630000 1.000000000000 C10 C 0.025834670000 0.766456240000 -0.358927920000 1.000000000000 C11 C 0.097634560000 0.881833870000 -0.322457390000 1.000000000000 C12 C 0.178687000000 0.770574400000 -0.283346590000 1.000000000000 C13 C 0.324684200000 0.773197690000 -0.211222960000 1.000000000000 C14 C 0.399833900000 0.886820110000 -0.173162490000 1.000000000000 C15 C 0.478339140000 0.775502080000 -0.135411140000 1.000000000000 C16 C 0.624621410000 0.777237610000 -0.063345150000 1.000000000000 C17 C 0.702627080000 0.890880650000 -0.023985470000 1.000000000000 N1 N 0.709448810000 0.434649730000 -0.024587760000 1.000000000000 N2 N 0.406721360000 0.430332920000 -0.173797270000 1.000000000000 N3 N 0.104337330000 0.425603530000 -0.323090530000 1.000000000000 N4 N 0.248843890000 0.882611080000 -0.247692560000 1.000000000000 N5 N 0.550942580000 0.887127760000 -0.098645810000 1.000000000000 H1 H 0.838395840000 0.857253930000 0.042527680000 1.000000000000 H2 H 0.838383580000 0.458042930000 0.039110990000 1.000000000000 H3 H 0.560311710000 0.256990260000 -0.099499910000 1.000000000000 H4 H 0.258184210000 0.252475080000 -0.248546720000 1.000000000000 H5 H -0.024995560000 0.445143940000 -0.386770930000 1.000000000000 H6 H -0.036645280000 0.844171270000 -0.389151860000 1.000000000000 H7 H 0.096870140000 1.055576690000 -0.321398950000 1.000000000000 H8 H 0.397332740000 1.060460670000 -0.172943330000 1.000000000000 H9 H 0.698412470000 1.064557520000 -0.024604310000 1.000000000000 #END data_5a_opt-QR-9-2902-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.0662 _cell_length_b 6.2354 _cell_length_c 8.3689 _cell_angle_alpha 90.0 _cell_angle_beta 118.23479999999999 _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 0.474777890000 0.716968190000 0.432900930000 1.000000000000 C2 C 0.472960900000 0.947121450000 0.425837870000 1.000000000000 C3 C 0.399979210000 0.948004740000 0.141002760000 1.000000000000 C4 C 0.362089010000 1.060621450000 -0.006856020000 1.000000000000 C5 C 0.323077130000 0.948059960000 -0.159034070000 1.000000000000 C6 C 0.249844280000 0.948050260000 -0.444589690000 1.000000000000 C7 C 0.210808760000 1.060597980000 -0.596733670000 1.000000000000 C8 C 0.172883940000 0.947985750000 -0.744519590000 1.000000000000 C9 C 0.099833260000 0.947108560000 -1.029203740000 1.000000000000 C10 C 0.098022760000 0.716931260000 -1.036256190000 1.000000000000 C11 C 0.134892730000 0.602651770000 -0.892585090000 1.000000000000 C12 C 0.174760210000 0.715097620000 -0.737298870000 1.000000000000 C13 C 0.247990170000 0.714663890000 -0.451945310000 1.000000000000 C14 C 0.286487980000 0.602206110000 -0.301860150000 1.000000000000 C15 C 0.324978390000 0.714665530000 -0.151771910000 1.000000000000 C16 C 0.398141050000 0.715127580000 0.133715570000 1.000000000000 C17 C 0.437948670000 0.602680410000 0.289124880000 1.000000000000 N1 N 0.437955710000 1.058878030000 0.289252490000 1.000000000000 N2 N 0.286453630000 1.058641300000 -0.301788310000 1.000000000000 N3 N 0.134862120000 1.058846530000 -0.892672210000 1.000000000000 N4 N 0.210810650000 0.604152190000 -0.596906290000 1.000000000000 N5 N 0.362153760000 0.604166020000 -0.006785900000 1.000000000000 H1 H 0.505526370000 0.638346940000 0.552971310000 1.000000000000 H2 H 0.502588620000 1.037427280000 0.541488670000 1.000000000000 H3 H 0.362127630000 1.234240830000 -0.006753570000 1.000000000000 H4 H 0.210797370000 1.234226620000 -0.596890130000 1.000000000000 H5 H 0.070175470000 1.037373530000 -1.144786630000 1.000000000000 H6 H 0.067219590000 0.638314800000 -1.156191840000 1.000000000000 H7 H 0.135728040000 0.428952970000 -0.889197510000 1.000000000000 H8 H 0.286477430000 0.428590000000 -0.301836570000 1.000000000000 H9 H 0.437077500000 0.429001580000 0.285815180000 1.000000000000 #END data_5a_opt-QR-14-214-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 14.9199 _cell_length_b 6.2375 _cell_length_c 13.9604 _cell_angle_alpha 90.0 _cell_angle_beta 84.3844 _cell_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 0.377186850000 0.533252130000 0.188332860000 1.000000000000 C2 C 0.380782830000 0.763351970000 0.186525440000 1.000000000000 C3 C 0.525327230000 0.764237010000 0.113592290000 1.000000000000 C4 C 0.600362150000 0.876804600000 0.075723300000 1.000000000000 C5 C 0.677592660000 0.764268860000 0.036694920000 1.000000000000 C6 C 0.822496800000 0.764289770000 -0.036552390000 1.000000000000 C7 C 0.899726560000 0.876803520000 -0.075602210000 1.000000000000 C8 C 0.974722550000 0.764220000000 -0.113583250000 1.000000000000 C9 C 1.119184490000 0.763350420000 -0.186697750000 1.000000000000 C10 C 1.122760140000 0.533260650000 -0.188535650000 1.000000000000 C11 C 1.049853020000 0.418993130000 -0.151641900000 1.000000000000 C12 C 0.971047190000 0.531389710000 -0.111701500000 1.000000000000 C13 C 0.826226900000 0.530942700000 -0.038408060000 1.000000000000 C14 C 0.750053840000 0.418551580000 0.000119060000 1.000000000000 C15 C 0.673890120000 0.530971770000 0.038618200000 1.000000000000 C16 C 0.529013980000 0.531426440000 0.111761300000 1.000000000000 C17 C 0.450127000000 0.419041580000 0.151533200000 1.000000000000 N1 N 0.450090290000 0.875072730000 0.151545610000 1.000000000000 N2 N 0.750028260000 0.874852090000 0.000061320000 1.000000000000 N3 N 1.049901670000 0.875050490000 -0.151637330000 1.000000000000 N4 N 0.899801630000 0.420484530000 -0.075609550000 1.000000000000 N5 N 0.600311640000 0.420479750000 0.075789520000 1.000000000000 H1 H 0.316256300000 0.454655500000 0.219047700000 1.000000000000 H2 H 0.322092120000 0.853616400000 0.216136180000 1.000000000000 H3 H 0.600306510000 1.050391200000 0.075798070000 1.000000000000 H4 H 0.899796800000 1.050359150000 -0.075594570000 1.000000000000 H5 H 1.177860910000 0.853559900000 -0.216397670000 1.000000000000 H6 H 1.183643250000 0.454633610000 -0.219412160000 1.000000000000 H7 H 1.048116920000 0.245380860000 -0.150834870000 1.000000000000 H8 H 0.750038290000 0.244978740000 0.000071160000 1.000000000000 H9 H 0.451820650000 0.245376470000 0.150615350000 1.000000000000 #END data_5a_opt-QR-19-8799-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 28.5155 _cell_length_b 6.229 _cell_length_c 7.2253 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,-y,1/2+z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.863899060000 0.984548820000 0.255062450000 1.000000000000 C2 C 0.865691270000 0.754154660000 0.258960860000 1.000000000000 C3 C 0.938882960000 0.753672790000 0.390487530000 1.000000000000 C4 C 0.976862240000 0.641141510000 0.459048280000 1.000000000000 C5 C 1.015972570000 0.754018840000 0.529085750000 1.000000000000 C6 C 1.089334810000 0.754431250000 0.661153620000 1.000000000000 C7 C 1.128424710000 0.641970990000 0.731880280000 1.000000000000 C8 C 1.166401190000 0.754905510000 0.800042990000 1.000000000000 C9 C 1.239553900000 0.756196720000 0.931926830000 1.000000000000 C10 C 1.241366950000 0.986599050000 0.934554370000 1.000000000000 C11 C 1.204469330000 1.100803020000 0.867720390000 1.000000000000 C12 C 1.164550920000 0.988020720000 0.795980990000 1.000000000000 C13 C 1.091247090000 0.988077100000 0.663840900000 1.000000000000 C14 C 1.052690970000 1.100460870000 0.594084620000 1.000000000000 C15 C 1.014117370000 0.987653460000 0.524965590000 1.000000000000 C16 C 0.940767280000 0.986805360000 0.393129310000 1.000000000000 C17 C 0.900827350000 1.099143290000 0.321087120000 1.000000000000 N1 N 0.900785130000 0.642477700000 0.322371120000 1.000000000000 N2 N 1.052644030000 0.643524000000 0.595459020000 1.000000000000 N3 N 1.204470950000 0.644146270000 0.869015100000 1.000000000000 N4 N 1.128491690000 1.098905480000 0.730590300000 1.000000000000 N5 N 0.976869460000 1.098068110000 0.457629630000 1.000000000000 H1 H 0.833046840000 1.063089670000 0.199487000000 1.000000000000 H2 H 0.835967390000 0.663604200000 0.205826740000 1.000000000000 H3 H 0.976826870000 0.467334190000 0.459399060000 1.000000000000 H4 H 1.128463790000 0.468179700000 0.732361710000 1.000000000000 H5 H 1.269248760000 0.665975680000 0.985687620000 1.000000000000 H6 H 1.272195470000 1.065478490000 0.990020030000 1.000000000000 H7 H 1.203605150000 1.274674170000 0.865804430000 1.000000000000 H8 H 1.052690500000 1.274240860000 0.593660870000 1.000000000000 H9 H 0.901702800000 1.273033320000 0.322265620000 1.000000000000 #END data_5a_opt-QR-33-1170-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 12.9382 _cell_length_b 15.9914 _cell_length_c 6.237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,+z 4 1/2-x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.892215940000 0.544693930000 0.122424840000 1.000000000000 C2 C 0.892304870000 0.547892700000 -0.107707580000 1.000000000000 C3 C 0.886193880000 0.691202070000 -0.110038440000 1.000000000000 C4 C 0.883133480000 0.765417000000 -0.223366330000 1.000000000000 C5 C 0.879791870000 0.842173320000 -0.111602320000 1.000000000000 C6 C 0.873793290000 0.985906240000 -0.113058930000 1.000000000000 C7 C 0.870732860000 1.062313330000 -0.226355330000 1.000000000000 C8 C 0.867575140000 1.136875030000 -0.114514710000 1.000000000000 C9 C 0.861661350000 1.280192380000 -0.115058780000 1.000000000000 C10 C 0.861311620000 1.284094500000 0.114999830000 1.000000000000 C11 C 0.864171350000 1.211935330000 0.229978970000 1.000000000000 C12 C 0.867447790000 1.133570900000 0.118369380000 1.000000000000 C13 C 0.873355510000 0.989928750000 0.120245960000 1.000000000000 C14 C 0.876391240000 0.914561510000 0.233429220000 1.000000000000 C15 C 0.879662400000 0.838838410000 0.121774800000 1.000000000000 C16 C 0.885765490000 0.695192150000 0.122752490000 1.000000000000 C17 C 0.889009110000 0.617181880000 0.235959580000 1.000000000000 N1 N 0.889500840000 0.616443780000 -0.220106870000 1.000000000000 N2 N 0.876925780000 0.913872620000 -0.222884810000 1.000000000000 N3 N 0.864618380000 1.211299040000 -0.226101450000 1.000000000000 N4 N 0.870209940000 1.063053670000 0.229995880000 1.000000000000 N5 N 0.882616240000 0.766033960000 0.232973470000 1.000000000000 H1 H 0.894747540000 0.484413110000 0.201641180000 1.000000000000 H2 H 0.894880150000 0.489577440000 -0.197386610000 1.000000000000 H3 H 0.883258040000 0.765097130000 -0.396919250000 1.000000000000 H4 H 0.870845480000 1.062113030000 -0.399923420000 1.000000000000 H5 H 0.859356450000 1.338235050000 -0.205920530000 1.000000000000 H6 H 0.858800010000 1.344621820000 0.192992690000 1.000000000000 H7 H 0.864138250000 1.210516020000 0.403638840000 1.000000000000 H8 H 0.876266780000 0.914807460000 0.407002870000 1.000000000000 H9 H 0.888824920000 0.619127120000 0.409577550000 1.000000000000 #END data_5a_opt-QR-15-16105-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 18.3306 _cell_length_b 6.2386 _cell_length_c 22.8008 _cell_angle_alpha 90.0 _cell_angle_beta 80.1896 _cell_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 0.095213490000 0.488069560000 0.223430040000 1.000000000000 C2 C 0.099769620000 0.717910020000 0.223391240000 1.000000000000 C3 C 0.172371550000 0.718560420000 0.295928310000 1.000000000000 C4 C 0.211402310000 0.830916680000 0.332693350000 1.000000000000 C5 C 0.248883560000 0.718392290000 0.372344700000 1.000000000000 C6 C 0.321764370000 0.718160460000 0.445061510000 1.000000000000 C7 C 0.361960010000 0.830425590000 0.482898270000 1.000000000000 C8 C 0.398361500000 0.717845510000 0.521420190000 1.000000000000 C9 C 0.471086900000 0.716733000000 0.593884170000 1.000000000000 C10 C 0.470155850000 0.486876890000 0.597527700000 1.000000000000 C11 C 0.432089940000 0.372869840000 0.561878150000 1.000000000000 C12 C 0.393715990000 0.485289240000 0.521453830000 1.000000000000 C13 C 0.320817270000 0.485094740000 0.448810200000 1.000000000000 C14 C 0.281148740000 0.372889910000 0.411498870000 1.000000000000 C15 C 0.244198980000 0.485333280000 0.372383760000 1.000000000000 C16 C 0.171427450000 0.486015380000 0.299659210000 1.000000000000 C17 C 0.130483230000 0.373835500000 0.260969710000 1.000000000000 N1 N 0.135932150000 0.829395420000 0.257269930000 1.000000000000 N2 N 0.286660510000 0.828717960000 0.407802490000 1.000000000000 N3 N 0.437561500000 0.828442030000 0.558244990000 1.000000000000 N4 N 0.356500990000 0.374603870000 0.486607070000 1.000000000000 N5 N 0.205886990000 0.375095830000 0.336349820000 1.000000000000 H1 H 0.063688650000 0.409648430000 0.193468490000 1.000000000000 H2 H 0.071363050000 0.808168620000 0.193188630000 1.000000000000 H3 H 0.213424780000 1.004292730000 0.331285210000 1.000000000000 H4 H 0.364038290000 1.003822140000 0.481542850000 1.000000000000 H5 H 0.501683460000 0.806776010000 0.622581380000 1.000000000000 H6 H 0.499896390000 0.408237270000 0.628680660000 1.000000000000 H7 H 0.429198700000 0.199405550000 0.562392810000 1.000000000000 H8 H 0.279107660000 0.199524030000 0.412894190000 1.000000000000 H9 H 0.129291980000 0.200385290000 0.263189070000 1.000000000000 #END data_5a_opt-QR-2-9431-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2404 _cell_length_b 21.1407 _cell_length_c 6.727 _cell_angle_alpha 101.0547 _cell_angle_beta 104.9686 _cell_angle_gamma 124.20279999999998 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 0.219847020000 0.155879220000 0.901389680000 1.000000000000 C2 C -0.016435400000 0.151813510000 0.905711440000 1.000000000000 C3 C -0.329740060000 0.007399350000 0.761527580000 1.000000000000 C4 C -0.603726220000 -0.067786990000 0.690543090000 1.000000000000 C5 C -0.658912010000 -0.144723070000 0.609721570000 1.000000000000 C6 C -0.972150130000 -0.289546470000 0.465347600000 1.000000000000 C7 C -1.250799420000 -0.366942170000 0.392326470000 1.000000000000 C8 C -1.301097150000 -0.441667180000 0.313867570000 1.000000000000 C9 C -1.612488180000 -0.586065640000 0.170079140000 1.000000000000 C10 C -1.391707610000 -0.589168800000 0.158660440000 1.000000000000 C11 C -1.120638420000 -0.516064440000 0.227290250000 1.000000000000 C12 C -1.061927400000 -0.437511770000 0.309476000000 1.000000000000 C13 C -0.748476500000 -0.292765500000 0.453572550000 1.000000000000 C14 C -0.472189880000 -0.216424660000 0.525559790000 1.000000000000 C15 C -0.419194260000 -0.140533460000 0.605290470000 1.000000000000 C16 C -0.106507760000 0.004200410000 0.749796810000 1.000000000000 C17 C 0.175619260000 0.083234450000 0.824680960000 1.000000000000 N1 N -0.277190300000 0.082333240000 0.840406200000 1.000000000000 N2 N -0.925321160000 -0.217363060000 0.541362980000 1.000000000000 N3 N -1.573670700000 -0.517047040000 0.242866250000 1.000000000000 N4 N -0.797765850000 -0.366067770000 0.376518980000 1.000000000000 N5 N -0.150452430000 -0.066796920000 0.674820570000 1.000000000000 H1 H 0.429618210000 0.216906680000 0.959553050000 1.000000000000 H2 H 0.020780870000 0.210256940000 0.967368670000 1.000000000000 H3 H -0.776025980000 -0.068098360000 0.696461510000 1.000000000000 H4 H -1.423334010000 -0.367367030000 0.398123050000 1.000000000000 H5 H -1.828934790000 -0.644881330000 0.114778140000 1.000000000000 H6 H -1.445210540000 -0.649864350000 0.095482290000 1.000000000000 H7 H -0.944462100000 -0.513995200000 0.223178720000 1.000000000000 H8 H -0.299778530000 -0.216061300000 0.519692760000 1.000000000000 H9 H 0.344441270000 0.081894610000 0.817140830000 1.000000000000 #END data_5a_opt-QR-5-5315-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 38.9169 _cell_length_b 6.2322 _cell_length_c 8.3684 _cell_angle_alpha 90.0 _cell_angle_beta 140.4918 _cell_angle_gamma 90.0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 -x,+y,-z 2 +x,+y,+z 3 1/2-x,1/2+y,-z 4 1/2+x,1/2+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C1 C 0.437763110000 0.826597330000 0.361586920000 1.000000000000 C2 C 0.435946670000 1.056883920000 0.350876870000 1.000000000000 C3 C 0.363237220000 1.057723900000 -0.079727720000 1.000000000000 C4 C 0.325492150000 1.170400480000 -0.303246420000 1.000000000000 C5 C 0.286622750000 1.057764380000 -0.533352930000 1.000000000000 C6 C 0.213653220000 1.057714350000 -0.965198310000 1.000000000000 C7 C 0.174765890000 1.170317240000 -1.195320230000 1.000000000000 C8 C 0.136989080000 1.057635140000 -1.418811480000 1.000000000000 C9 C 0.064201310000 1.056706180000 -1.849413120000 1.000000000000 C10 C 0.062398080000 0.826413540000 -1.860080610000 1.000000000000 C11 C 0.099139270000 0.712101110000 -1.642737610000 1.000000000000 C12 C 0.138847820000 0.824602160000 -1.407866830000 1.000000000000 C13 C 0.211819070000 0.824209550000 -0.976210090000 1.000000000000 C14 C 0.250179640000 0.711712450000 -0.749214200000 1.000000000000 C15 C 0.288512520000 0.824235720000 -0.522295300000 1.000000000000 C16 C 0.361415490000 0.824739460000 -0.090633460000 1.000000000000 C17 C 0.401065080000 0.712232280000 0.144255190000 1.000000000000 N1 N 0.401079380000 1.168678040000 0.144399060000 1.000000000000 N2 N 0.250118470000 1.168382010000 -0.749315150000 1.000000000000 N3 N 0.099092300000 1.168520030000 -1.642950110000 1.000000000000 N4 N 0.174770920000 0.713622770000 -1.195457290000 1.000000000000 N5 N 0.325562030000 0.713694950000 -0.303011290000 1.000000000000 H1 H 0.468407030000 0.747947780000 0.543110170000 1.000000000000 H2 H 0.465470330000 1.147240360000 0.525706420000 1.000000000000 H3 H 0.325515710000 1.344080670000 -0.303134590000 1.000000000000 H4 H 0.174737470000 1.344023360000 -1.195532430000 1.000000000000 H5 H 0.034648470000 1.147014990000 -2.024254540000 1.000000000000 H6 H 0.031698570000 0.747723430000 -2.041574520000 1.000000000000 H7 H 0.099970440000 0.538313650000 -1.637686300000 1.000000000000 H8 H 0.250164600000 0.537981680000 -0.749221050000 1.000000000000 H9 H 0.400213860000 0.538463080000 0.139252000000 1.000000000000 #END data_5a_opt-QR-14-8494-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 11.4107 _cell_length_b 6.2288 _cell_length_c 18.3646 _cell_angle_alpha 90.0 _cell_angle_beta 99.692 _cell_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 0.056711400000 0.484346340000 0.594179100000 1.000000000000 C2 C 0.054112690000 0.253930380000 0.596618210000 1.000000000000 C3 C -0.090421530000 0.252739280000 0.669538280000 1.000000000000 C4 C -0.164974770000 0.139860650000 0.707699790000 1.000000000000 C5 C -0.242766110000 0.252375280000 0.746337840000 1.000000000000 C6 C -0.387841840000 0.252091240000 0.819394860000 1.000000000000 C7 C -0.464674910000 0.139261900000 0.858627170000 1.000000000000 C8 C -0.540302570000 0.251821290000 0.896095680000 1.000000000000 C9 C -0.685040010000 0.252417290000 0.968881500000 1.000000000000 C10 C -0.689641240000 0.482800420000 0.970047000000 1.000000000000 C11 C -0.617087790000 0.597347050000 0.933005980000 1.000000000000 C12 C -0.537585030000 0.484953620000 0.893620760000 1.000000000000 C13 C -0.392514480000 0.485703730000 0.820656570000 1.000000000000 C14 C -0.316739250000 0.598444080000 0.781960730000 1.000000000000 C15 C -0.240025310000 0.486025130000 0.743874340000 1.000000000000 C16 C -0.095084890000 0.485860480000 0.670775680000 1.000000000000 C17 C -0.016731250000 0.598570150000 0.630675250000 1.000000000000 N1 N -0.014730620000 0.141929520000 0.631885580000 1.000000000000 N2 N -0.314846590000 0.141530330000 0.783157660000 1.000000000000 N3 N -0.615157050000 0.140687140000 0.934275360000 1.000000000000 N4 N -0.466657700000 0.596182520000 0.857433200000 1.000000000000 N5 N -0.166840790000 0.596791470000 0.706459830000 1.000000000000 H1 H 0.117276620000 0.563165110000 0.563213880000 1.000000000000 H2 H 0.113203800000 0.163667300000 0.567255170000 1.000000000000 H3 H -0.164144170000 -0.033931740000 0.708166320000 1.000000000000 H4 H -0.463940200000 -0.034542720000 0.859156860000 1.000000000000 H5 H -0.743409800000 0.161922350000 0.998691710000 1.000000000000 H6 H -0.751016620000 0.561376930000 1.000479220000 1.000000000000 H7 H -0.616195230000 0.771224710000 0.931636540000 1.000000000000 H8 H -0.317521480000 0.772233630000 0.781456900000 1.000000000000 H9 H -0.019213770000 0.772447130000 0.631022080000 1.000000000000 #END data_5a_opt-QR-2-4694-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.3967 _cell_length_b 10.8872 _cell_length_c 5.9398 _cell_angle_alpha 83.4069 _cell_angle_beta 126.3087 _cell_angle_gamma 74.1972 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 0.591470840000 0.364723410000 0.911391340000 1.000000000000 C2 C 0.457318120000 0.390357660000 0.807637110000 1.000000000000 C3 C 0.544152870000 0.243191970000 1.251689370000 1.000000000000 C4 C 0.522796890000 0.181066560000 1.426246790000 1.000000000000 C5 C 0.636137070000 0.088093310000 1.719980090000 1.000000000000 C6 C 0.723754990000 -0.059488060000 2.165894580000 1.000000000000 C7 C 0.703761900000 -0.123788630000 2.347358810000 1.000000000000 C8 C 0.815800770000 -0.214436970000 2.634397550000 1.000000000000 C9 C 0.903668680000 -0.361603510000 3.079551710000 1.000000000000 C10 C 1.042149300000 -0.394513100000 3.205424440000 1.000000000000 C11 C 1.065751550000 -0.334836690000 3.037975120000 1.000000000000 C12 C 0.951504570000 -0.240346700000 2.739215640000 1.000000000000 C13 C 0.864220720000 -0.092992660000 2.293660020000 1.000000000000 C14 C 0.884777920000 -0.029759550000 2.115381940000 1.000000000000 C15 C 0.772133310000 0.062118500000 1.824932910000 1.000000000000 C16 C 0.684303440000 0.209773880000 1.379132930000 1.000000000000 C17 C 0.703243170000 0.275845810000 1.192736990000 1.000000000000 N1 N 0.433032070000 0.333962830000 0.965081260000 1.000000000000 N2 N 0.614440780000 0.028395930000 1.887794090000 1.000000000000 N3 N 0.795607960000 -0.276855710000 2.810555540000 1.000000000000 N4 N 0.974135060000 -0.181969480000 2.575186320000 1.000000000000 N5 N 0.793101630000 0.122990440000 1.653682980000 1.000000000000 H1 H 0.601219020000 0.416831070000 0.763296630000 1.000000000000 H2 H 0.368381080000 0.461650900000 0.582133590000 1.000000000000 H3 H 0.419936980000 0.203173300000 1.339441010000 1.000000000000 H4 H 0.600969230000 -0.101793490000 2.260888550000 1.000000000000 H5 H 0.885665950000 -0.409834750000 3.215066610000 1.000000000000 H6 H 1.125536590000 -0.466442570000 3.432120640000 1.000000000000 H7 H 1.167604660000 -0.355137500000 3.119457670000 1.000000000000 H8 H 0.987598170000 -0.051805080000 2.202021600000 1.000000000000 H9 H 0.807133000000 0.252078440000 1.284656210000 1.000000000000 #END data_5a_opt-QR-14-5828-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 13.1566 _cell_length_b 6.238 _cell_length_c 15.7172 _cell_angle_alpha 90.0 _cell_angle_beta 94.3028 _cell_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 0.979150980000 0.966060330000 0.142275140000 1.000000000000 C2 C 0.984377140000 0.736068690000 0.143201710000 1.000000000000 C3 C 1.127820780000 0.733633430000 0.068861300000 1.000000000000 C4 C 1.203079860000 0.620306920000 0.031629460000 1.000000000000 C5 C 1.278955830000 0.731914630000 -0.009426670000 1.000000000000 C6 C 1.422888500000 0.730370770000 -0.083892400000 1.000000000000 C7 C 1.500396330000 0.617089940000 -0.122204580000 1.000000000000 C8 C 1.574119810000 0.728798900000 -0.162069230000 1.000000000000 C9 C 1.717675530000 0.728114160000 -0.236272760000 1.000000000000 C10 C 1.719607130000 0.958045350000 -0.240864790000 1.000000000000 C11 C 1.646321800000 1.072977050000 -0.204794260000 1.000000000000 C12 C 1.568765820000 0.961504760000 -0.162997720000 1.000000000000 C13 C 1.424871910000 0.963501250000 -0.088636760000 1.000000000000 C14 C 1.348408380000 1.076678790000 -0.050852540000 1.000000000000 C15 C 1.273557440000 0.965136760000 -0.010356150000 1.000000000000 C16 C 1.129777570000 0.966240530000 0.064146200000 1.000000000000 C17 C 1.050729640000 1.079440790000 0.103380690000 1.000000000000 N1 N 1.053969260000 0.623697380000 0.108901620000 1.000000000000 N2 N 1.351732010000 0.620665930000 -0.045315170000 1.000000000000 N3 N 1.649639760000 0.617230850000 -0.199346220000 1.000000000000 N4 N 1.497156550000 1.073122890000 -0.127756800000 1.000000000000 N5 N 1.199709460000 1.076332890000 0.026132700000 1.000000000000 H1 H 0.918145650000 1.045257960000 0.172689650000 1.000000000000 H2 H 0.926780550000 0.646486120000 0.174472720000 1.000000000000 H3 H 1.204251300000 0.446846410000 0.033716980000 1.000000000000 H4 H 1.501671540000 0.443628670000 -0.120188490000 1.000000000000 H5 H 1.776615950000 0.637316130000 -0.265306530000 1.000000000000 H6 H 1.779567950000 1.035949530000 -0.273034520000 1.000000000000 H7 H 1.643428520000 1.246548180000 -0.205946280000 1.000000000000 H8 H 1.347181210000 1.250120710000 -0.052907450000 1.000000000000 H9 H 1.051193010000 1.252948400000 0.100451370000 1.000000000000 #END data_5a_opt-QR-15-10794-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 25.7933 _cell_length_b 6.2415 _cell_length_c 16.1197 _cell_angle_alpha 90.0 _cell_angle_beta 83.8769 _cell_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 0.010794530000 0.230832350000 0.135513820000 1.000000000000 C2 C 0.007716760000 0.001114320000 0.138090670000 1.000000000000 C3 C -0.064109070000 -0.003169530000 0.065660520000 1.000000000000 C4 C -0.102012880000 -0.117302900000 0.030178910000 1.000000000000 C5 C -0.139748190000 -0.006822750000 -0.010723440000 1.000000000000 C6 C -0.211736600000 -0.010264150000 -0.083500460000 1.000000000000 C7 C -0.250711270000 -0.124387290000 -0.120146610000 1.000000000000 C8 C -0.287319720000 -0.013826830000 -0.159994830000 1.000000000000 C9 C -0.359068970000 -0.016365280000 -0.232637910000 1.000000000000 C10 C -0.359552110000 0.213166470000 -0.238828750000 1.000000000000 C11 C -0.322689980000 0.328918780000 -0.204348120000 1.000000000000 C12 C -0.284189200000 0.218616840000 -0.162542310000 1.000000000000 C13 C -0.212268760000 0.222506120000 -0.089771220000 1.000000000000 C14 C -0.173813600000 0.336501380000 -0.053667500000 1.000000000000 C15 C -0.136607180000 0.226118200000 -0.013275450000 1.000000000000 C16 C -0.064629290000 0.229086470000 0.059387360000 1.000000000000 C17 C -0.024802620000 0.343119910000 0.096775220000 1.000000000000 N1 N -0.027352000000 -0.112002470000 0.105478350000 1.000000000000 N2 N -0.176363580000 -0.118881780000 -0.045016950000 1.000000000000 N3 N -0.325291250000 -0.126220800000 -0.195688330000 1.000000000000 N4 N -0.248191650000 0.331001530000 -0.128828170000 1.000000000000 N5 N -0.099431110000 0.338108400000 0.021551220000 1.000000000000 H1 H 0.041527290000 0.310707110000 0.164556310000 1.000000000000 H2 H 0.036378790000 -0.087573050000 0.169238900000 1.000000000000 H3 H -0.102970890000 -0.290515170000 0.033538670000 1.000000000000 H4 H -0.251732730000 -0.297603670000 -0.116822050000 1.000000000000 H5 H -0.388711230000 -0.107844220000 -0.260393910000 1.000000000000 H6 H -0.389337890000 0.290166070000 -0.270975710000 1.000000000000 H7 H -0.320852260000 0.502248850000 -0.206856620000 1.000000000000 H8 H -0.172824180000 0.509720300000 -0.057004990000 1.000000000000 H9 H -0.024656710000 0.516361280000 0.092585150000 1.000000000000 #END data_5a_opt-QR-2-191-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.5962 _cell_length_b 16.75 _cell_length_c 6.8402 _cell_angle_alpha 70.9247 _cell_angle_beta 129.0136 _cell_angle_gamma 104.8496 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 0.294860390000 0.211617790000 0.833514020000 1.000000000000 C2 C 0.070382280000 0.214569400000 0.594571760000 1.000000000000 C3 C 0.101225690000 0.359569040000 0.483075620000 1.000000000000 C4 C 0.007428590000 0.434533850000 0.310068050000 1.000000000000 C5 C 0.134584400000 0.512335330000 0.366424600000 1.000000000000 C6 C 0.166487140000 0.657751540000 0.255374760000 1.000000000000 C7 C 0.073331800000 0.734914500000 0.080668660000 1.000000000000 C8 C 0.200127480000 0.810496040000 0.138681930000 1.000000000000 C9 C 0.232841340000 0.955494020000 0.028723160000 1.000000000000 C10 C 0.458921220000 0.959744720000 0.262129360000 1.000000000000 C11 C 0.554698070000 0.886891250000 0.435353480000 1.000000000000 C12 C 0.427197850000 0.807467260000 0.380492170000 1.000000000000 C13 C 0.395679110000 0.662127680000 0.492063480000 1.000000000000 C14 C 0.488995330000 0.586018290000 0.665867210000 1.000000000000 C15 C 0.362155850000 0.509265960000 0.608827000000 1.000000000000 C16 C 0.329905770000 0.363931000000 0.719246020000 1.000000000000 C17 C 0.422700750000 0.285122980000 0.894955730000 1.000000000000 N1 N -0.023811370000 0.283801990000 0.426827140000 1.000000000000 N2 N 0.042302880000 0.584730680000 0.197374080000 1.000000000000 N3 N 0.108162880000 0.885665200000 -0.032833350000 1.000000000000 N4 N 0.520049220000 0.736268230000 0.549064040000 1.000000000000 N5 N 0.454144990000 0.435747460000 0.778607900000 1.000000000000 H1 H 0.358459910000 0.150732810000 0.960746150000 1.000000000000 H2 H -0.030879600000 0.155442840000 0.546809960000 1.000000000000 H3 H -0.162552160000 0.433990950000 0.132002440000 1.000000000000 H4 H -0.096632490000 0.734498870000 -0.097497720000 1.000000000000 H5 H 0.157405670000 1.014121840000 -0.108932300000 1.000000000000 H6 H 0.549375070000 1.021066130000 0.296045560000 1.000000000000 H7 H 0.724373740000 0.885676500000 0.614783460000 1.000000000000 H8 H 0.658970420000 0.586496760000 0.843996630000 1.000000000000 H9 H 0.593117000000 0.287320810000 1.071825930000 1.000000000000 #END data_5a_opt-QR-14-2322-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 16.0383 _cell_length_b 6.2398 _cell_length_c 15.6222 _cell_angle_alpha 90.0 _cell_angle_beta 124.1343 _cell_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 0.477271660000 0.284886220000 0.126559750000 1.000000000000 C2 C 0.482857430000 0.055019490000 0.131044010000 1.000000000000 C3 C 0.625002070000 0.052330450000 0.129525470000 1.000000000000 C4 C 0.699775220000 -0.061051480000 0.130933880000 1.000000000000 C5 C 0.774756530000 0.050381290000 0.127960350000 1.000000000000 C6 C 0.917365740000 0.048571130000 0.126556840000 1.000000000000 C7 C 0.994364560000 -0.064780910000 0.128028270000 1.000000000000 C8 C 1.067210730000 0.046748690000 0.125154890000 1.000000000000 C9 C 1.209449530000 0.045817460000 0.123827960000 1.000000000000 C10 C 1.210938270000 0.275607970000 0.119314880000 1.000000000000 C11 C 1.138134870000 0.390619240000 0.117736320000 1.000000000000 C12 C 1.061493940000 0.279317430000 0.120601250000 1.000000000000 C13 C 0.918909000000 0.281550150000 0.121918810000 1.000000000000 C14 C 0.842940620000 0.394792770000 0.120434530000 1.000000000000 C15 C 0.768984870000 0.283456410000 0.123371470000 1.000000000000 C16 C 0.626507370000 0.284815510000 0.124891260000 1.000000000000 C17 C 0.547979880000 0.398078450000 0.123544230000 1.000000000000 N1 N 0.552013670000 -0.057414800000 0.132495570000 1.000000000000 N2 N 0.847058890000 -0.060935570000 0.129434850000 1.000000000000 N3 N 1.142245290000 -0.064896640000 0.126656030000 1.000000000000 N4 N 0.990329610000 0.390972190000 0.119055730000 1.000000000000 N5 N 0.695618050000 0.394710980000 0.121941820000 1.000000000000 H1 H 0.416683800000 0.364143200000 0.125708850000 1.000000000000 H2 H 0.425955710000 -0.034397200000 0.133425420000 1.000000000000 H3 H 0.701240770000 -0.234405900000 0.134286210000 1.000000000000 H4 H 0.995945840000 -0.238138090000 0.131372400000 1.000000000000 H5 H 1.268009820000 -0.045053550000 0.125054640000 1.000000000000 H6 H 1.270229570000 0.353357600000 0.117280050000 1.000000000000 H7 H 1.134959600000 0.564078040000 0.114425460000 1.000000000000 H8 H 0.841410860000 0.568155460000 0.117080710000 1.000000000000 H9 H 0.548133200000 0.571487320000 0.120179910000 1.000000000000 #END data_5a_opt-QR-2-10546-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.2427 _cell_length_b 8.3253 _cell_length_c 6.236 _cell_angle_alpha 115.3489 _cell_angle_beta 81.9487 _cell_angle_gamma 115.2214 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 0.564816680000 0.808145160000 0.835070540000 1.000000000000 C2 C 0.565198030000 0.800257240000 1.060542240000 1.000000000000 C3 C 0.637152010000 0.584470560000 0.913217350000 1.000000000000 C4 C 0.673810220000 0.471218490000 0.948409870000 1.000000000000 C5 C 0.712991830000 0.357231300000 0.757177790000 1.000000000000 C6 C 0.785273940000 0.141016360000 0.608616710000 1.000000000000 C7 C 0.823117110000 0.024601440000 0.641531760000 1.000000000000 C8 C 0.861273120000 -0.085996110000 0.452563830000 1.000000000000 C9 C 0.933414590000 -0.301438710000 0.303605160000 1.000000000000 C10 C 0.936641480000 -0.304219680000 0.070797880000 1.000000000000 C11 C 0.900930520000 -0.194219460000 0.031744960000 1.000000000000 C12 C 0.860833970000 -0.077983070000 0.224450820000 1.000000000000 C13 C 0.788518730000 0.137992070000 0.372439070000 1.000000000000 C14 C 0.751219130000 0.252852060000 0.338539340000 1.000000000000 C15 C 0.712533660000 0.365255020000 0.528588260000 1.000000000000 C16 C 0.640376140000 0.581488470000 0.677563380000 1.000000000000 C17 C 0.601832660000 0.700488090000 0.646487020000 1.000000000000 N1 N 0.599026190000 0.695551820000 1.100736600000 1.000000000000 N2 N 0.748479740000 0.247925780000 0.793012710000 1.000000000000 N3 N 0.898137660000 -0.199345470000 0.485871660000 1.000000000000 N4 N 0.825906060000 0.029464240000 0.187001940000 1.000000000000 N5 N 0.676537600000 0.476259320000 0.493979030000 1.000000000000 H1 H 0.535004840000 0.900012050000 0.819276170000 1.000000000000 H2 H 0.535425650000 0.886873240000 1.210604900000 1.000000000000 H3 H 0.672675290000 0.469329310000 1.121299660000 1.000000000000 H4 H 0.822034340000 0.022523430000 0.814312050000 1.000000000000 H5 H 0.962151010000 -0.389930400000 0.333362840000 1.000000000000 H6 H 0.967579460000 -0.394085990000 -0.069877710000 1.000000000000 H7 H 0.901219040000 -0.189668820000 -0.139400540000 1.000000000000 H8 H 0.752323140000 0.254836040000 0.165714990000 1.000000000000 H9 H 0.603789940000 0.699951500000 0.471849110000 1.000000000000 #END data_5a_opt-QR-14-8189-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.2436 _cell_length_b 6.2357 _cell_length_c 21.7316 _cell_angle_alpha 90.0 _cell_angle_beta 38.7385 _cell_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 0.307569520000 0.461433760000 0.064111150000 1.000000000000 C2 C 0.302186260000 0.691601860000 0.065933560000 1.000000000000 C3 C 0.086116380000 0.692481950000 0.137916740000 1.000000000000 C4 C -0.026069100000 0.805067590000 0.175289860000 1.000000000000 C5 C -0.141554320000 0.692522970000 0.213792950000 1.000000000000 C6 C -0.358328370000 0.692515000000 0.286094910000 1.000000000000 C7 C -0.473864640000 0.805065010000 0.324652940000 1.000000000000 C8 C -0.586092630000 0.692460310000 0.362120100000 1.000000000000 C9 C -0.802297710000 0.691563400000 0.434285150000 1.000000000000 C10 C -0.807656530000 0.461405790000 0.436076990000 1.000000000000 C11 C -0.698529330000 0.347142150000 0.399636140000 1.000000000000 C12 C -0.580545570000 0.459583210000 0.360226890000 1.000000000000 C13 C -0.363832960000 0.459141280000 0.287885560000 1.000000000000 C14 C -0.249879400000 0.346683440000 0.249862120000 1.000000000000 C15 C -0.135954650000 0.459143180000 0.211873840000 1.000000000000 C16 C 0.080654500000 0.459594740000 0.139692820000 1.000000000000 C17 C 0.198527080000 0.347160870000 0.100430960000 1.000000000000 N1 N 0.198548460000 0.803332340000 0.100470950000 1.000000000000 N2 N -0.249960550000 0.803109250000 0.249970490000 1.000000000000 N3 N -0.698627420000 0.803309440000 0.399691880000 1.000000000000 N4 N -0.473889040000 0.348622820000 0.324587110000 1.000000000000 N5 N -0.025902410000 0.348637790000 0.175163820000 1.000000000000 H1 H 0.398626350000 0.382818120000 0.033798250000 1.000000000000 H2 H 0.389913850000 0.781890150000 0.036711680000 1.000000000000 H3 H -0.025970330000 0.978700920000 0.175247450000 1.000000000000 H4 H -0.473930220000 0.978677830000 0.324648890000 1.000000000000 H5 H -0.890087980000 0.781847040000 0.463597080000 1.000000000000 H6 H -0.898816470000 0.382775270000 0.466527080000 1.000000000000 H7 H -0.696018900000 0.173458320000 0.398837930000 1.000000000000 H8 H -0.249891460000 0.173066480000 0.249885170000 1.000000000000 H9 H 0.195974490000 0.173480520000 0.101309890000 1.000000000000 #END data_5a_opt-QR-15-2230-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 26.285 _cell_length_b 12.465 _cell_length_c 8.0596 _cell_angle_alpha 90.0 _cell_angle_beta 78.6946 _cell_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 0.062124570000 0.721746870000 0.291685240000 1.000000000000 C2 C 0.063917790000 0.606611670000 0.286417550000 1.000000000000 C3 C 0.136726370000 0.606165640000 0.076359320000 1.000000000000 C4 C 0.174505970000 0.549831700000 -0.032697450000 1.000000000000 C5 C 0.213434410000 0.606140500000 -0.144864250000 1.000000000000 C6 C 0.286491950000 0.606137670000 -0.355387720000 1.000000000000 C7 C 0.325407240000 0.549835310000 -0.467550490000 1.000000000000 C8 C 0.363244650000 0.606154810000 -0.576414980000 1.000000000000 C9 C 0.436115080000 0.606606380000 -0.786221210000 1.000000000000 C10 C 0.437935700000 0.721729420000 -0.791328020000 1.000000000000 C11 C 0.401186890000 0.778908520000 -0.685456730000 1.000000000000 C12 C 0.361392690000 0.722654930000 -0.571038570000 1.000000000000 C13 C 0.288348880000 0.722885840000 -0.360752700000 1.000000000000 C14 C 0.249962320000 0.779155500000 -0.250106970000 1.000000000000 C15 C 0.211563980000 0.722879050000 -0.139479550000 1.000000000000 C16 C 0.138580330000 0.722664590000 0.071038280000 1.000000000000 C17 C 0.098878910000 0.778912370000 0.185679790000 1.000000000000 N1 N 0.098828540000 0.550700960000 0.185675430000 1.000000000000 N2 N 0.249948200000 0.550802910000 -0.250102980000 1.000000000000 N3 N 0.401163020000 0.550697300000 -0.685604460000 1.000000000000 N4 N 0.325460360000 0.778165990000 -0.467590890000 1.000000000000 N5 N 0.174474660000 0.778162580000 -0.032551460000 1.000000000000 H1 H 0.031447480000 0.761073560000 0.380275230000 1.000000000000 H2 H 0.034360380000 0.561444660000 0.371680370000 1.000000000000 H3 H 0.174454340000 0.462977360000 -0.032699150000 1.000000000000 H4 H 0.325420480000 0.462959230000 -0.467720580000 1.000000000000 H5 H 0.465704190000 0.561441380000 -0.871450750000 1.000000000000 H6 H 0.468672160000 0.761067970000 -0.879697800000 1.000000000000 H7 H 0.400353670000 0.865795510000 -0.682862270000 1.000000000000 H8 H 0.249990590000 0.865998950000 -0.250018900000 1.000000000000 H9 H 0.099746770000 0.865798950000 0.183325710000 1.000000000000 #END data_5a_opt-QR-2-12073-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.2168 _cell_length_b 6.2352 _cell_length_c 15.0758 _cell_angle_alpha 101.1881 _cell_angle_beta 106.9107 _cell_angle_gamma 111.6333 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 0.307669100000 0.971488220000 0.064151920000 1.000000000000 C2 C 0.301835190000 0.739168520000 0.065646420000 1.000000000000 C3 C 0.085947830000 0.667297220000 0.137831160000 1.000000000000 C4 C -0.026360400000 0.517639710000 0.175161530000 1.000000000000 C5 C -0.141572060000 0.592374950000 0.213833530000 1.000000000000 C6 C -0.358268220000 0.521028840000 0.286110980000 1.000000000000 C7 C -0.473993500000 0.370258260000 0.324466210000 1.000000000000 C8 C -0.586010650000 0.446052170000 0.361968920000 1.000000000000 C9 C -0.802202920000 0.375682050000 0.433953400000 1.000000000000 C10 C -0.807130390000 0.604444290000 0.436008580000 1.000000000000 C11 C -0.697779960000 0.754871380000 0.399820180000 1.000000000000 C12 C -0.579978320000 0.681164310000 0.360444700000 1.000000000000 C13 C -0.363264870000 0.753014960000 0.288275000000 1.000000000000 C14 C -0.249128630000 0.903169350000 0.250437570000 1.000000000000 C15 C -0.135475630000 0.828026400000 0.212311320000 1.000000000000 C16 C 0.080966510000 0.898787270000 0.139987780000 1.000000000000 C17 C 0.198956510000 1.050117430000 0.100718660000 1.000000000000 N1 N 0.198063000000 0.593204780000 0.100123180000 1.000000000000 N2 N -0.250175540000 0.445913110000 0.249809550000 1.000000000000 N3 N -0.698765960000 0.297935560000 0.399288980000 1.000000000000 N4 N -0.473081190000 0.827477970000 0.325099400000 1.000000000000 N5 N -0.025258260000 0.974934940000 0.175744200000 1.000000000000 H1 H 0.398778270000 1.080120370000 0.033788510000 1.000000000000 H2 H 0.389306530000 0.677576270000 0.036224280000 1.000000000000 H3 H -0.026566090000 0.343810750000 0.174948390000 1.000000000000 H4 H -0.474357400000 0.196369910000 0.324311710000 1.000000000000 H5 H -0.890170580000 0.256352240000 0.463079350000 1.000000000000 H6 H -0.898165330000 0.653105950000 0.466405050000 1.000000000000 H7 H -0.694994450000 0.929592310000 0.399121240000 1.000000000000 H8 H -0.248848210000 1.077028470000 0.250616300000 1.000000000000 H9 H 0.196698110000 1.223202120000 0.101735460000 1.000000000000 #END data_5a_opt-QR-9-553-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.1028 _cell_length_b 10.2694 _cell_length_c 20.5415 _cell_angle_alpha 90.0 _cell_angle_beta 61.24249999999999 _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 0.187366540000 0.278183150000 0.366136230000 1.000000000000 C2 C 0.305875580000 0.162404890000 0.362202770000 1.000000000000 C3 C 0.183787410000 0.055610210000 0.291741500000 1.000000000000 C4 C 0.179589920000 -0.054954530000 0.254106670000 1.000000000000 C5 C 0.054768570000 -0.056451850000 0.217482770000 1.000000000000 C6 C -0.067953160000 -0.163070650000 0.146738870000 1.000000000000 C7 C -0.073867110000 -0.275195900000 0.107979470000 1.000000000000 C8 C -0.196757810000 -0.274993330000 0.072394060000 1.000000000000 C9 C -0.319414550000 -0.380835580000 0.001809440000 1.000000000000 C10 C -0.443933410000 -0.270333010000 0.002220960000 1.000000000000 C11 C -0.442612950000 -0.160527520000 0.038930800000 1.000000000000 C12 C -0.316662100000 -0.157840050000 0.076411530000 1.000000000000 C13 C -0.194395370000 -0.051101410000 0.147168830000 1.000000000000 C14 C -0.189290890000 0.060219950000 0.185416360000 1.000000000000 C15 C -0.065396780000 0.060979500000 0.221527350000 1.000000000000 C16 C 0.057630590000 0.167353200000 0.292172910000 1.000000000000 C17 C 0.065164270000 0.280660670000 0.331661510000 1.000000000000 N1 N 0.306117120000 0.056474340000 0.327355960000 1.000000000000 N2 N 0.051852210000 -0.164107810000 0.181049740000 1.000000000000 N3 N -0.201801260000 -0.384796830000 0.034604200000 1.000000000000 N4 N -0.314997510000 -0.050902190000 0.112286650000 1.000000000000 N5 N -0.061452030000 0.169423300000 0.258478980000 1.000000000000 H1 H 0.197579290000 0.361676620000 0.396556890000 1.000000000000 H2 H 0.403308030000 0.161221160000 0.389962310000 1.000000000000 H3 H 0.271265850000 -0.140273500000 0.252511170000 1.000000000000 H4 H 0.017696710000 -0.360596820000 0.106334980000 1.000000000000 H5 H -0.321387740000 -0.468366200000 -0.027698050000 1.000000000000 H6 H -0.536886970000 -0.276459960000 -0.026823790000 1.000000000000 H7 H -0.532764110000 -0.073866450000 0.041356260000 1.000000000000 H8 H -0.280897310000 0.145574390000 0.187036660000 1.000000000000 H9 H -0.027873660000 0.364809580000 0.332437680000 1.000000000000 #END data_5a_opt-QR-14-2944-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.9044 _cell_length_b 6.2355 _cell_length_c 26.2831 _cell_angle_alpha 90.0 _cell_angle_beta 85.54180000000001 _cell_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 0.275961450000 0.959430470000 0.760940740000 1.000000000000 C2 C 0.274667260000 0.729246970000 0.758934400000 1.000000000000 C3 C 0.128821700000 0.726989200000 0.686840120000 1.000000000000 C4 C 0.054252260000 0.613664380000 0.649314010000 1.000000000000 C5 C -0.024776470000 0.725490310000 0.610895650000 1.000000000000 C6 C -0.170855660000 0.724100890000 0.538567190000 1.000000000000 C7 C -0.247547780000 0.610827830000 0.499916830000 1.000000000000 C8 C -0.324215200000 0.722722660000 0.462572250000 1.000000000000 C9 C -0.469759550000 0.722221220000 0.390426370000 1.000000000000 C10 C -0.475659490000 0.952346320000 0.388852800000 1.000000000000 C11 C -0.403339970000 1.067303890000 0.425377510000 1.000000000000 C12 C -0.322881380000 0.955621770000 0.464642500000 1.000000000000 C13 C -0.176986200000 0.957435680000 0.536954040000 1.000000000000 C14 C -0.101367820000 1.070620110000 0.575078750000 1.000000000000 C15 C -0.023442630000 0.958894200000 0.612983050000 1.000000000000 C16 C 0.122721040000 0.959817010000 0.685249690000 1.000000000000 C17 C 0.201209360000 1.072997430000 0.724666430000 1.000000000000 N1 N 0.205880020000 0.616844060000 0.724252720000 1.000000000000 N2 N -0.096670830000 0.614215150000 0.574620370000 1.000000000000 N3 N -0.398827120000 0.611150290000 0.424915760000 1.000000000000 N4 N -0.252259230000 1.067240270000 0.500335930000 1.000000000000 N5 N 0.049637790000 1.070082010000 0.649805110000 1.000000000000 H1 H 0.336721850000 1.038607150000 0.791382560000 1.000000000000 H2 H 0.334805910000 0.639512230000 0.788105420000 1.000000000000 H3 H 0.055998540000 0.440055330000 0.649197630000 1.000000000000 H4 H -0.245918020000 0.437218240000 0.499736250000 1.000000000000 H5 H -0.527961920000 0.631386010000 0.361053980000 1.000000000000 H6 H -0.537692870000 1.030372840000 0.358501120000 1.000000000000 H7 H -0.403281820000 1.241000170000 0.426359990000 1.000000000000 H8 H -0.103038210000 1.244214850000 0.575229530000 1.000000000000 H9 H 0.197826000000 1.246669020000 0.723972580000 1.000000000000 #END data_5a_opt-QR-1-1130-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.4366 _cell_length_b 6.233 _cell_length_c 9.488 _cell_angle_alpha 47.001900000000006 _cell_angle_beta 133.4548 _cell_angle_gamma 111.8883 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 0.243857660000 0.141915950000 0.296886560000 1.000000000000 C2 C 0.251441400000 0.372427250000 0.301180400000 1.000000000000 C3 C 0.540467580000 0.403521870000 0.445339520000 1.000000000000 C4 C 0.690714860000 0.531667130000 0.520515460000 1.000000000000 C5 C 0.844932160000 0.435546110000 0.597086260000 1.000000000000 C6 C 1.134730970000 0.466111110000 0.741375400000 1.000000000000 C7 C 1.289344580000 0.594826520000 0.818562870000 1.000000000000 C8 C 1.439097790000 0.498346460000 0.892748720000 1.000000000000 C9 C 1.727991090000 0.528132770000 1.036402340000 1.000000000000 C10 C 1.734738560000 0.299150030000 1.039209380000 1.000000000000 C11 C 1.588714370000 0.169602030000 0.966336460000 1.000000000000 C12 C 1.431318630000 0.265004510000 0.888422820000 1.000000000000 C13 C 1.141741230000 0.233844320000 0.744419430000 1.000000000000 C14 C 0.989234000000 0.105459790000 0.668274490000 1.000000000000 C15 C 0.837119820000 0.201672530000 0.592777900000 1.000000000000 C16 C 0.547433640000 0.171767640000 0.448354520000 1.000000000000 C17 C 0.389520790000 0.043063500000 0.369298770000 1.000000000000 N1 N 0.390245440000 0.498519270000 0.370624780000 1.000000000000 N2 N 0.990025870000 0.561275960000 0.669538750000 1.000000000000 N3 N 1.589654030000 0.624976650000 0.967859610000 1.000000000000 N4 N 1.288654120000 0.139060380000 0.817296770000 1.000000000000 N5 N 0.689801990000 0.075852120000 0.519164680000 1.000000000000 H1 H 0.121853520000 0.050760520000 0.235783090000 1.000000000000 H2 H 0.134252390000 0.450302660000 0.242921200000 1.000000000000 H3 H 0.690952340000 0.704897620000 0.521103100000 1.000000000000 H4 H 1.289799850000 0.768068500000 0.819268480000 1.000000000000 H5 H 1.845471820000 0.630693050000 1.095044140000 1.000000000000 H6 H 1.856326010000 0.233695110000 1.099383390000 1.000000000000 H7 H 1.584958070000 -0.003995820000 0.963927960000 1.000000000000 H8 H 0.988900840000 -0.067774610000 0.667634450000 1.000000000000 H9 H 0.392567470000 -0.129856130000 0.370317940000 1.000000000000 #END data_5a_opt-QR-1-1613-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.328 _cell_length_b 6.2399 _cell_length_c 10.1969 _cell_angle_alpha 75.92530000000001 _cell_angle_beta 132.3371 _cell_angle_gamma 122.87109999999998 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 0.830742150000 0.078835530000 0.896453890000 1.000000000000 C2 C 0.845057380000 0.314959160000 0.906656310000 1.000000000000 C3 C 0.986689430000 0.304854830000 1.192654680000 1.000000000000 C4 C 1.065476460000 0.414803830000 1.342632010000 1.000000000000 C5 C 1.135976710000 0.293397840000 1.493972900000 1.000000000000 C6 C 1.278273670000 0.282513770000 1.780883680000 1.000000000000 C7 C 1.359424870000 0.392359360000 1.935281610000 1.000000000000 C8 C 1.427953620000 0.271172880000 2.082316130000 1.000000000000 C9 C 1.570029560000 0.259563430000 2.368442890000 1.000000000000 C10 C 1.562815390000 0.022931620000 2.372459810000 1.000000000000 C11 C 1.485745250000 -0.089033070000 2.226521510000 1.000000000000 C12 C 1.413360650000 0.032219570000 2.071875240000 1.000000000000 C13 C 1.270894920000 0.042496790000 1.785054470000 1.000000000000 C14 C 1.190798660000 -0.067315270000 1.632746340000 1.000000000000 C15 C 1.121273680000 0.053905950000 1.483455170000 1.000000000000 C16 C 0.979312860000 0.065351940000 1.196786540000 1.000000000000 C17 C 0.896856720000 -0.044092210000 1.039249350000 1.000000000000 N1 N 0.918219870000 0.424447530000 1.045297350000 1.000000000000 N2 N 1.212363150000 0.401566100000 1.638937430000 1.000000000000 N3 N 1.507121470000 0.379456170000 2.232736530000 1.000000000000 N4 N 1.338002060000 -0.076494420000 1.929232850000 1.000000000000 N5 N 1.043896260000 -0.054061030000 1.336337890000 1.000000000000 H1 H 0.767475050000 0.002778910000 0.774874630000 1.000000000000 H2 H 0.791800900000 0.412149010000 0.791745410000 1.000000000000 H3 H 1.073434860000 0.593066500000 1.344807720000 1.000000000000 H4 H 1.367496760000 0.570605240000 1.937684180000 1.000000000000 H5 H 1.631927260000 0.347911160000 2.485827780000 1.000000000000 H6 H 1.619154550000 -0.062258740000 2.492047430000 1.000000000000 H7 H 1.476110210000 -0.267188710000 2.220872180000 1.000000000000 H8 H 1.182766190000 -0.245558920000 1.630434000000 1.000000000000 H9 H 0.890508460000 -0.222526600000 1.040321530000 1.000000000000 #END data_5a_opt-QR-2-5895-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 7.9301 _cell_length_b 15.895 _cell_length_c 6.2457 _cell_angle_alpha 84.9627 _cell_angle_beta 57.4621 _cell_angle_gamma 75.124 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 0.242207690000 0.518959220000 0.989006750000 1.000000000000 C2 C 0.232198750000 0.523494960000 1.224386270000 1.000000000000 C3 C 0.236167900000 0.667902370000 1.190927820000 1.000000000000 C4 C 0.233283080000 0.743319130000 1.288686350000 1.000000000000 C5 C 0.240262070000 0.820018240000 1.154852640000 1.000000000000 C6 C 0.244002300000 0.964849500000 1.120541360000 1.000000000000 C7 C 0.241020270000 1.042504850000 1.217819970000 1.000000000000 C8 C 0.247796020000 1.117019450000 1.084543030000 1.000000000000 C9 C 0.251365360000 1.261447110000 1.049555810000 1.000000000000 C10 C 0.261530040000 1.264089150000 0.812499200000 1.000000000000 C11 C 0.264739380000 1.190722480000 0.712422330000 1.000000000000 C12 C 0.257979110000 1.112369160000 0.846352060000 1.000000000000 C13 C 0.254428670000 0.967583000000 0.880078330000 1.000000000000 C14 C 0.257416440000 0.890989970000 0.782675250000 1.000000000000 C15 C 0.250502970000 0.815345320000 0.916133360000 1.000000000000 C16 C 0.246557570000 0.670595490000 0.950978090000 1.000000000000 C17 C 0.249254980000 0.591359990000 0.854358070000 1.000000000000 N1 N 0.229183520000 0.593202920000 1.322613520000 1.000000000000 N2 N 0.237240450000 0.892904130000 1.251232700000 1.000000000000 N3 N 0.244759470000 1.192645940000 1.180597900000 1.000000000000 N4 N 0.261155530000 1.040655100000 0.749256260000 1.000000000000 N5 N 0.253436540000 0.741353910000 0.820136440000 1.000000000000 H1 H 0.243924030000 0.457784250000 0.922823230000 1.000000000000 H2 H 0.226618980000 0.465255980000 1.331019470000 1.000000000000 H3 H 0.225741620000 0.743980700000 1.466857220000 1.000000000000 H4 H 0.233504690000 1.043280360000 1.395951000000 1.000000000000 H5 H 0.248896390000 1.320476530000 1.128355390000 1.000000000000 H6 H 0.266354690000 1.324651280000 0.717496510000 1.000000000000 H7 H 0.272181910000 1.188311660000 0.534633000000 1.000000000000 H8 H 0.264956220000 0.890286610000 0.604518290000 1.000000000000 H9 H 0.256812660000 0.592348720000 0.675755340000 1.000000000000 #END data_5a_opt-QR-4-1099-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.0658 _cell_length_b 6.2343 _cell_length_c 11.6675 _cell_angle_alpha 90.0 _cell_angle_beta 79.31550000000001 _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 0.186241170000 0.931494090000 0.445753560000 1.000000000000 C2 C 0.188735300000 0.701308000000 0.450239150000 1.000000000000 C3 C 0.333972410000 0.701039580000 0.591594190000 1.000000000000 C4 C 0.408818910000 0.588716790000 0.665444940000 1.000000000000 C5 C 0.486903470000 0.701621780000 0.740524120000 1.000000000000 C6 C 0.632399470000 0.702235880000 0.882382360000 1.000000000000 C7 C 0.709354370000 0.590000160000 0.958458920000 1.000000000000 C8 C 0.785118530000 0.702957530000 1.031455510000 1.000000000000 C9 C 0.930089570000 0.704435430000 1.172964590000 1.000000000000 C10 C 0.934750930000 0.934658210000 1.175519090000 1.000000000000 C11 C 0.862144150000 1.048637660000 1.103616670000 1.000000000000 C12 C 0.782565910000 0.935858390000 1.026846530000 1.000000000000 C13 C 0.637273800000 0.935673880000 0.884996950000 1.000000000000 C14 C 0.561358800000 1.047828290000 0.809943750000 1.000000000000 C15 C 0.484355890000 0.935032130000 0.735865260000 1.000000000000 C16 C 0.338807170000 0.933981370000 0.594172790000 1.000000000000 C17 C 0.260073680000 1.046092080000 0.516602700000 1.000000000000 N1 N 0.257835970000 0.589840360000 0.518506890000 1.000000000000 N2 N 0.559087560000 0.591341660000 0.811943700000 1.000000000000 N3 N 0.860033310000 0.592384310000 1.105587650000 1.000000000000 N4 N 0.711653530000 1.046519650000 0.956552820000 1.000000000000 N5 N 0.411002220000 1.045247130000 0.663397900000 1.000000000000 H1 H 0.125351380000 1.009869530000 0.385887060000 1.000000000000 H2 H 0.129354840000 0.610758870000 0.393240700000 1.000000000000 H3 H 0.407990770000 0.415082770000 0.666076030000 1.000000000000 H4 H 0.708641170000 0.416349810000 0.959211180000 1.000000000000 H5 H 0.988523220000 0.614395430000 1.230799520000 1.000000000000 H6 H 0.996171050000 1.013546740000 1.234875180000 1.000000000000 H7 H 0.861164440000 1.222347660000 1.101278840000 1.000000000000 H8 H 0.562129520000 1.221472870000 0.809241690000 1.000000000000 H9 H 0.262530840000 1.219822010000 0.517578310000 1.000000000000 #END data_5a_opt-QR-14-4377-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.7829 _cell_length_b 31.9301 _cell_length_c 7.6467 _cell_angle_alpha 90.0 _cell_angle_beta 129.1212 _cell_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 0.452355370000 0.866456420000 0.705792730000 1.000000000000 C2 C 0.689916520000 0.864806420000 0.931006150000 1.000000000000 C3 C 0.691880650000 0.792980340000 0.932839680000 1.000000000000 C4 C 0.808644670000 0.755765840000 1.043526020000 1.000000000000 C5 C 0.693101880000 0.717332470000 0.933885480000 1.000000000000 C6 C 0.694313510000 0.645306370000 0.934780690000 1.000000000000 C7 C 0.811130200000 0.606993370000 1.045350160000 1.000000000000 C8 C 0.695634030000 0.569648630000 0.935587370000 1.000000000000 C9 C 0.696044610000 0.497839680000 0.935548790000 1.000000000000 C10 C 0.458579270000 0.495939220000 0.710359520000 1.000000000000 C11 C 0.339982980000 0.532112760000 0.598138700000 1.000000000000 C12 C 0.455227910000 0.571360600000 0.707743190000 1.000000000000 C13 C 0.453450830000 0.643347850000 0.706502910000 1.000000000000 C14 C 0.336744780000 0.681131500000 0.596004500000 1.000000000000 C15 C 0.452156760000 0.719056620000 0.705585270000 1.000000000000 C16 C 0.451535560000 0.791029920000 0.705057730000 1.000000000000 C17 C 0.334959120000 0.830146080000 0.594487640000 1.000000000000 N1 N 0.805728480000 0.830423670000 1.040776510000 1.000000000000 N2 N 0.807850590000 0.681377450000 1.042515750000 1.000000000000 N3 N 0.810732040000 0.532329280000 1.044462060000 1.000000000000 N4 N 0.340048570000 0.606716890000 0.598821250000 1.000000000000 N5 N 0.337519350000 0.755550470000 0.597000480000 1.000000000000 H1 H 0.370828220000 0.896675660000 0.628423680000 1.000000000000 H2 H 0.782659520000 0.894001760000 1.018927950000 1.000000000000 H3 H 0.987753520000 0.755882460000 1.213424570000 1.000000000000 H4 H 0.990243710000 0.607059130000 1.215246470000 1.000000000000 H5 H 0.789747990000 0.468722380000 1.024205120000 1.000000000000 H6 H 0.378055230000 0.465628120000 0.633727190000 1.000000000000 H7 H 0.160822240000 0.532861110000 0.428141950000 1.000000000000 H8 H 0.157629700000 0.681035220000 0.426116710000 1.000000000000 H9 H 0.155798920000 0.829205700000 0.424529200000 1.000000000000 #END data_5a_opt-QR-15-2023-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 15.8656 _cell_length_b 6.2435 _cell_length_c 31.8695 _cell_angle_alpha 90.0 _cell_angle_beta 54.7746 _cell_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 0.126229230000 0.480764810000 0.740426400000 1.000000000000 C2 C 0.119228650000 0.251362920000 0.744269410000 1.000000000000 C3 C 0.119994660000 0.250755480000 0.816005790000 1.000000000000 C4 C 0.116962960000 0.138638740000 0.854244120000 1.000000000000 C5 C 0.120772770000 0.250976580000 0.891580450000 1.000000000000 C6 C 0.121438560000 0.251249970000 0.963544790000 1.000000000000 C7 C 0.118339100000 0.139223300000 1.002911230000 1.000000000000 C8 C 0.122057500000 0.251624150000 1.039169570000 1.000000000000 C9 C 0.122662880000 0.252793090000 1.110942790000 1.000000000000 C10 C 0.129675490000 0.482220870000 1.110674430000 1.000000000000 C11 C 0.132871320000 0.595962120000 1.073419650000 1.000000000000 C12 C 0.129167710000 0.483738220000 1.035247530000 1.000000000000 C13 C 0.128615730000 0.483874370000 0.963284940000 1.000000000000 C14 C 0.131709000000 0.595818870000 0.924456920000 1.000000000000 C15 C 0.127935210000 0.483590340000 0.887634220000 1.000000000000 C16 C 0.127148490000 0.482867850000 0.815738360000 1.000000000000 C17 C 0.130119010000 0.594799780000 0.775605740000 1.000000000000 N1 N 0.116191750000 0.140109150000 0.779669370000 1.000000000000 N2 N 0.117712040000 0.140888110000 0.928554440000 1.000000000000 N3 N 0.118964240000 0.141273600000 1.077523710000 1.000000000000 N4 N 0.132316470000 0.594173070000 0.998835260000 1.000000000000 N5 N 0.130949250000 0.593581120000 0.850116630000 1.000000000000 H1 H 0.128258260000 0.559024320000 0.709515120000 1.000000000000 H2 H 0.116160520000 0.161266670000 0.715963270000 1.000000000000 H3 H 0.111716200000 -0.034422770000 0.855754940000 1.000000000000 H4 H 0.113093150000 -0.033831430000 1.004473330000 1.000000000000 H5 H 0.120154470000 0.162923690000 1.140898060000 1.000000000000 H6 H 0.132250020000 0.560707830000 1.140240820000 1.000000000000 H7 H 0.138079640000 0.769082000000 1.071043860000 1.000000000000 H8 H 0.136955140000 0.768880620000 0.922915480000 1.000000000000 H9 H 0.135370220000 0.767923900000 0.774903760000 1.000000000000 #END data_5a_opt-QR-1-1310-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2339 _cell_length_b 8.3345 _cell_length_c 7.02 _cell_angle_alpha 94.5293 _cell_angle_beta 88.7444 _cell_angle_gamma 117.6085 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 0.378727180000 0.483597420000 0.319316430000 1.000000000000 C2 C 0.152987510000 0.490947520000 0.321685880000 1.000000000000 C3 C 0.327046500000 0.779917520000 0.467075920000 1.000000000000 C4 C 0.305278580000 0.930020300000 0.541936630000 1.000000000000 C5 C 0.511310020000 1.084403120000 0.620137540000 1.000000000000 C6 C 0.686819640000 1.374307350000 0.765722450000 1.000000000000 C7 C 0.667828990000 1.528889010000 0.842677740000 1.000000000000 C8 C 0.871279500000 1.678897230000 0.918533710000 1.000000000000 C9 C 1.047188290000 1.968023590000 1.063542890000 1.000000000000 C10 C 1.281625840000 1.975038870000 1.068321840000 1.000000000000 C11 C 1.307537130000 1.829043310000 0.995734610000 1.000000000000 C12 C 1.099611020000 1.671331770000 0.916109500000 1.000000000000 C13 C 0.924594940000 1.381515830000 0.770747160000 1.000000000000 C14 C 0.944768780000 1.229059920000 0.694851150000 1.000000000000 C15 C 0.740101030000 1.076778650000 0.617726900000 1.000000000000 C16 C 0.564279120000 0.787078420000 0.472057750000 1.000000000000 C17 C 0.581254470000 0.629357630000 0.393283470000 1.000000000000 N1 N 0.125184010000 0.629623600000 0.390800340000 1.000000000000 N2 N 0.488526660000 1.229451600000 0.692321250000 1.000000000000 N3 N 0.851546680000 1.829452330000 0.993400250000 1.000000000000 N4 N 1.124182220000 1.528636670000 0.845226820000 1.000000000000 N5 N 0.761473950000 0.929526660000 0.544387090000 1.000000000000 H1 H 0.383606220000 0.361744450000 0.258381040000 1.000000000000 H2 H -0.008305460000 0.373666160000 0.262191110000 1.000000000000 H3 H 0.131626060000 0.930006810000 0.541045180000 1.000000000000 H4 H 0.494308280000 1.529093950000 0.841905010000 1.000000000000 H5 H 1.028013030000 2.085473760000 1.121957670000 1.000000000000 H6 H 1.434034530000 2.096884850000 1.129765260000 1.000000000000 H7 H 1.479144050000 1.825564820000 0.994825400000 1.000000000000 H8 H 1.118350350000 1.228958490000 0.695693210000 1.000000000000 H9 H 0.756965290000 0.632658520000 0.395825250000 1.000000000000 #END data_5a_opt-QR-14-8242-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 9.2865 _cell_length_b 6.2326 _cell_length_c 31.738 _cell_angle_alpha 90.0 _cell_angle_beta 44.6482 _cell_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 0.754351510000 0.453780690000 0.592173730000 1.000000000000 C2 C 0.749295490000 0.223572910000 0.591419160000 1.000000000000 C3 C 0.747479840000 0.222840810000 0.519545300000 1.000000000000 C4 C 0.744106290000 0.110267870000 0.482734590000 1.000000000000 C5 C 0.745706910000 0.222924430000 0.443805640000 1.000000000000 C6 C 0.744161650000 0.223079800000 0.371666300000 1.000000000000 C7 C 0.740919350000 0.110571560000 0.333721610000 1.000000000000 C8 C 0.742692520000 0.223281700000 0.295859020000 1.000000000000 C9 C 0.741363810000 0.224286490000 0.223882990000 1.000000000000 C10 C 0.746399550000 0.454518690000 0.221057670000 1.000000000000 C11 C 0.749571400000 0.568743790000 0.256870610000 1.000000000000 C12 C 0.747758950000 0.456211370000 0.296658340000 1.000000000000 C13 C 0.749130770000 0.456516420000 0.368793920000 1.000000000000 C14 C 0.752378860000 0.568930910000 0.406203640000 1.000000000000 C15 C 0.750736040000 0.456359330000 0.444622480000 1.000000000000 C16 C 0.752457750000 0.455770990000 0.516680610000 1.000000000000 C17 C 0.755955060000 0.568161190000 0.555377950000 1.000000000000 N1 N 0.746021280000 0.111881560000 0.557435790000 1.000000000000 N2 N 0.742557090000 0.112392700000 0.408218130000 1.000000000000 N3 N 0.739588160000 0.112449840000 0.258904430000 1.000000000000 N4 N 0.750794790000 0.567130300000 0.331667370000 1.000000000000 N5 N 0.753953300000 0.566826260000 0.480747550000 1.000000000000 H1 H 0.756914470000 0.532359070000 0.622089560000 1.000000000000 H2 H 0.748053030000 0.133193390000 0.621012710000 1.000000000000 H3 H 0.740225770000 -0.063376610000 0.483567520000 1.000000000000 H4 H 0.737017890000 -0.063086030000 0.334505310000 1.000000000000 H5 H 0.738816050000 0.134038580000 0.195075400000 1.000000000000 H6 H 0.747651180000 0.533205180000 0.190346450000 1.000000000000 H7 H 0.753532770000 0.742446880000 0.256907260000 1.000000000000 H8 H 0.756261610000 0.742579770000 0.405401810000 1.000000000000 H9 H 0.759825670000 0.741893810000 0.553735970000 1.000000000000 #END data_5a_opt-QR-1-2202-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 10.2558 _cell_length_b 6.2371 _cell_length_c 7.0697 _cell_angle_alpha 81.1223 _cell_angle_beta 55.3843 _cell_angle_gamma 107.7183 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 0.197944920000 0.925564650000 0.462544500000 1.000000000000 C2 C 0.203709990000 1.158111300000 0.464696490000 1.000000000000 C3 C 0.492146920000 1.327899450000 0.321568260000 1.000000000000 C4 C 0.641216110000 1.527312620000 0.250055490000 1.000000000000 C5 C 0.796069580000 1.505960780000 0.170633660000 1.000000000000 C6 C 1.085437940000 1.675468030000 0.026765020000 1.000000000000 C7 C 1.238957180000 1.877483200000 -0.047131760000 1.000000000000 C8 C 1.389461290000 1.853536650000 -0.124551180000 1.000000000000 C9 C 1.678053640000 2.021767770000 -0.268236820000 1.000000000000 C10 C 1.686624050000 1.797624990000 -0.277581320000 1.000000000000 C11 C 1.541664020000 1.598917410000 -0.207921320000 1.000000000000 C12 C 1.383503070000 1.618159700000 -0.126614760000 1.000000000000 C13 C 1.094220970000 1.448222930000 0.017366210000 1.000000000000 C14 C 0.942807270000 1.247560720000 0.090214250000 1.000000000000 C15 C 0.790051090000 1.270033780000 0.168630800000 1.000000000000 C16 C 0.500886710000 1.101140660000 0.312200340000 1.000000000000 C17 C 0.344205650000 0.897437760000 0.387445490000 1.000000000000 N1 N 0.341372080000 1.349978470000 0.398807860000 1.000000000000 N2 N 0.940097160000 1.700442870000 0.101411220000 1.000000000000 N3 N 1.538985530000 2.051539990000 -0.196574800000 1.000000000000 N4 N 1.241811420000 1.424668070000 -0.058450720000 1.000000000000 N5 N 0.643811750000 1.074348580000 0.238892570000 1.000000000000 H1 H 0.076858210000 0.776387090000 0.520845440000 1.000000000000 H2 H 0.086036220000 1.179081360000 0.525080580000 1.000000000000 H3 H 0.640020580000 1.699466650000 0.254537140000 1.000000000000 H4 H 1.237988220000 2.049738220000 -0.042755770000 1.000000000000 H5 H 1.794683300000 2.179975160000 -0.324296130000 1.000000000000 H6 H 1.808773770000 1.790936600000 -0.340221940000 1.000000000000 H7 H 1.539379760000 1.424674510000 -0.210736740000 1.000000000000 H8 H 0.943888730000 1.075333710000 0.085795590000 1.000000000000 H9 H 0.348680150000 0.727147650000 0.381317510000 1.000000000000 #END data_5a_opt-QR-1-2038-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 6.2354 _cell_length_b 7.037 _cell_length_c 10.3569 _cell_angle_alpha 125.99849999999999 _cell_angle_beta 109.2195 _cell_angle_gamma 95.2594 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 0.426387380000 0.123915930000 0.998800400000 1.000000000000 C2 C 0.201342630000 0.131118090000 1.006821850000 1.000000000000 C3 C 0.372855230000 0.274637590000 1.295691450000 1.000000000000 C4 C 0.350159350000 0.350915240000 1.446058960000 1.000000000000 C5 C 0.554441510000 0.425952700000 1.600052120000 1.000000000000 C6 C 0.727412240000 0.570178460000 1.889831820000 1.000000000000 C7 C 0.707449050000 0.648849610000 2.044672340000 1.000000000000 C8 C 0.909207070000 0.721871220000 2.194295670000 1.000000000000 C9 C 1.082600730000 0.865885970000 2.483292950000 1.000000000000 C10 C 1.316207650000 0.865893200000 2.489636450000 1.000000000000 C11 C 1.342998450000 0.791403020000 2.343360800000 1.000000000000 C12 C 1.136812410000 0.714476790000 2.186053190000 1.000000000000 C13 C 0.964321530000 0.570103630000 1.896346490000 1.000000000000 C14 C 0.985451370000 0.492498410000 1.743619350000 1.000000000000 C15 C 0.782498420000 0.418468480000 1.591728780000 1.000000000000 C16 C 0.609240550000 0.274557130000 1.302161270000 1.000000000000 C17 C 0.627232070000 0.194552370000 1.144163670000 1.000000000000 N1 N 0.172702840000 0.201711380000 1.145771050000 1.000000000000 N2 N 0.530761330000 0.499849750000 1.745363570000 1.000000000000 N3 N 0.888539200000 0.798584850000 2.345116780000 1.000000000000 N4 N 1.162239820000 0.641624520000 2.043085070000 1.000000000000 N5 N 0.804795140000 0.343542920000 1.444225900000 1.000000000000 H1 H 0.432073030000 0.062274040000 0.876777060000 1.000000000000 H2 H 0.041402860000 0.074261980000 0.889856370000 1.000000000000 H3 H 0.177084220000 0.353496660000 1.446550720000 1.000000000000 H4 H 0.534509980000 0.651525770000 2.045385630000 1.000000000000 H5 H 1.062708700000 0.925755760000 2.600968770000 1.000000000000 H6 H 1.467292290000 0.925489300000 2.611201410000 1.000000000000 H7 H 1.514054370000 0.787155520000 2.339365370000 1.000000000000 H8 H 1.158443950000 0.489875840000 1.743008630000 1.000000000000 H9 H 0.802332620000 0.193624370000 1.146960210000 1.000000000000 #END data_5a_opt-QR-1-2247-3 _audit_creation_method 'generated by cspy2.0' _cell_length_a 8.3652 _cell_length_b 10.1662 _cell_length_c 7.0437 _cell_angle_alpha 49.2089 _cell_angle_beta 95.2587 _cell_angle_gamma 62.0555 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 0.410689230000 0.372012580000 0.665365960000 1.000000000000 C2 C 0.638088170000 0.138041560000 0.893698790000 1.000000000000 C3 C 0.523733600000 -0.036735110000 0.923490300000 1.000000000000 C4 C 0.576574610000 -0.239358470000 1.049862850000 1.000000000000 C5 C 0.402414280000 -0.219942850000 0.953889020000 1.000000000000 C6 C 0.286861600000 -0.394260080000 0.982600270000 1.000000000000 C7 C 0.337889600000 -0.599451200000 1.109163910000 1.000000000000 C8 C 0.165430180000 -0.577264240000 1.012521600000 1.000000000000 C9 C 0.049354740000 -0.750153150000 1.040073050000 1.000000000000 C10 C -0.183743210000 -0.524773960000 0.813100020000 1.000000000000 C11 C -0.239937720000 -0.323035020000 0.685732150000 1.000000000000 C12 C -0.064610210000 -0.340472820000 0.781541410000 1.000000000000 C13 C 0.050429940000 -0.165840410000 0.752598800000 1.000000000000 C14 C -0.001353240000 0.037998150000 0.626305310000 1.000000000000 C15 C 0.171875870000 0.017390560000 0.722441700000 1.000000000000 C16 C 0.287827290000 0.191211950000 0.693973320000 1.000000000000 C17 C 0.238214490000 0.398301320000 0.566930000000 1.000000000000 N1 N 0.694606090000 -0.056856800000 1.018063760000 1.000000000000 N2 N 0.455266490000 -0.417442620000 1.077570810000 1.000000000000 N3 N 0.216384390000 -0.778325970000 1.136950910000 1.000000000000 N4 N -0.118780360000 -0.144067460000 0.657860140000 1.000000000000 N5 N 0.119994380000 0.216160310000 0.598544250000 1.000000000000 H1 H 0.380611580000 0.523785040000 0.575349470000 1.000000000000 H2 H 0.775194880000 0.118527810000 0.971261850000 1.000000000000 H3 H 0.750299260000 -0.412582060000 1.221664360000 1.000000000000 H4 H 0.511521070000 -0.772799860000 1.280997870000 1.000000000000 H5 H 0.092885160000 -0.910796370000 1.140918520000 1.000000000000 H6 H -0.310961630000 -0.519517370000 0.747187280000 1.000000000000 H7 H -0.412319150000 -0.147624510000 0.513433970000 1.000000000000 H8 H -0.175020780000 0.211258800000 0.454506820000 1.000000000000 H9 H 0.063122580000 0.569617560000 0.395375620000 1.000000000000 #END