data_gscbl3_r4h _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C76 H115 Co Cs N17 O20 P S' _chemical_formula_weight 1841.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3462 1.1661 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cs' 'Cs' -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 16.2300(10) _cell_length_b 21.0800(10) _cell_length_c 25.7800(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8820.1(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3852 _exptl_absorpt_coefficient_mu 0.719 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.78468 _diffrn_radiation_type ? _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 64280 _diffrn_reflns_av_R_equivalents 0.0481 _diffrn_reflns_av_sigmaI/netI 0.0531 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 31.86 _reflns_number_total 21987 _reflns_number_gt 21218 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+14.0013P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.129(16) _refine_ls_number_reflns 21987 _refine_ls_number_parameters 1375 _refine_ls_number_restraints 1084 _refine_ls_R_factor_all 0.0709 _refine_ls_R_factor_gt 0.0683 _refine_ls_wR_factor_ref 0.1824 _refine_ls_wR_factor_gt 0.1784 _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_restrained_S_all 1.652 _refine_ls_shift/su_max 0.109 _refine_ls_shift/su_mean 0.005 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1_1 Co 0.21935(3) 0.893377(19) 0.736929(19) 0.02072(9) Uani 1 1 d . . . N21_1 N 0.33032(16) 0.87239(13) 0.74963(11) 0.0211(6) Uani 1 1 d U . . N22_1 N 0.25110(19) 0.97861(13) 0.72099(14) 0.0302(7) Uani 1 1 d U . . N23_1 N 0.10336(17) 0.90636(12) 0.72968(13) 0.0262(7) Uani 1 1 d U . . N24_1 N 0.20338(15) 0.80572(12) 0.74793(11) 0.0198(6) Uani 1 1 d U . . C1_1 C 0.34696(19) 0.81018(14) 0.77451(14) 0.0211(7) Uani 1 1 d U . . C2_1 C 0.44050(19) 0.79909(15) 0.76009(15) 0.0232(7) Uani 1 1 d U B . C3_1 C 0.47301(19) 0.86828(16) 0.75422(14) 0.0241(7) Uani 1 1 d U . . H3_1 H 0.5139 0.8696 0.7262 0.029 Uiso 1 1 calc R . . C4_1 C 0.39633(19) 0.90312(15) 0.73693(15) 0.0247(7) Uani 1 1 d U . . C5_1 C 0.3981(2) 0.96432(17) 0.70984(16) 0.0289(8) Uani 1 1 d U . . C6_1 C 0.3278(2) 0.99924(16) 0.70488(16) 0.0303(8) Uani 1 1 d U . . C7_1 C 0.3151(3) 1.06533(18) 0.67995(19) 0.0398(10) Uani 1 1 d U . . C8_1 C 0.2400(3) 1.08866(18) 0.7110(2) 0.0457(12) Uani 1 1 d U . . H8_1 H 0.2061 1.1172 0.6899 0.055 Uiso 1 1 calc R . . C9_1 C 0.1965(3) 1.02651(16) 0.7194(2) 0.0431(11) Uani 1 1 d U . . C10_1 C 0.1119(3) 1.02087(18) 0.7244(3) 0.0513(14) Uani 1 1 d U . . H10_1 H 0.0814 1.0582 0.7258 0.062 Uiso 1 1 calc R . . C11_1 C 0.0688(2) 0.96419(16) 0.72754(19) 0.0352(10) Uani 1 1 d U . . C12_1 C -0.0251(2) 0.96285(16) 0.72985(19) 0.0329(9) Uani 1 1 d U . . C13_1 C -0.0431(2) 0.89048(16) 0.73658(18) 0.0308(8) Uani 1 1 d U . . H13_1 H -0.0765 0.8760 0.7073 0.037 Uiso 1 1 calc R . . C14_1 C 0.0428(2) 0.85992(15) 0.73276(15) 0.0250(7) Uani 1 1 d U . . C15_1 C 0.05678(19) 0.79550(14) 0.73538(15) 0.0232(7) Uani 1 1 d U . . C16_1 C 0.13890(19) 0.77033(14) 0.74409(14) 0.0207(7) Uani 1 1 d U . . C17_1 C 0.16193(18) 0.69966(13) 0.74999(13) 0.0191(6) Uani 1 1 d U . . C18_1 C 0.25010(19) 0.70565(14) 0.77274(14) 0.0216(7) Uani 1 1 d U . . H18_1 H 0.2450 0.7118 0.8103 0.026 Uiso 1 1 calc R . . C19_1 C 0.28021(19) 0.76758(13) 0.74922(13) 0.0199(6) Uani 1 1 d U . . H19_1 H 0.2969 0.7591 0.7133 0.024 Uiso 1 1 calc R . . C20_1 C 0.3317(2) 0.81282(16) 0.83309(14) 0.0241(7) Uani 1 1 d U . . H20A_1 H 0.3621 0.8475 0.8478 0.036 Uiso 1 1 calc R . . H20B_1 H 0.3496 0.7738 0.8487 0.036 Uiso 1 1 calc R . . H20C_1 H 0.2740 0.8188 0.8395 0.036 Uiso 1 1 calc R . . C25_1 C 0.4883(2) 0.76004(18) 0.79978(16) 0.0285(8) Uani 1 1 d U . . H25A_1 H 0.4903 0.7825 0.8321 0.043 Uiso 1 1 calc R . . H25B_1 H 0.5434 0.7531 0.7874 0.043 Uiso 1 1 calc R . . H25C_1 H 0.4614 0.7199 0.8048 0.043 Uiso 1 1 calc R . . C26_1 C 0.4501(2) 0.76597(17) 0.70666(15) 0.0266(8) Uani 1 1 d U . . H26A_1 H 0.4208 0.7259 0.7077 0.032 Uiso 1 1 calc R A 1 H26B_1 H 0.4241 0.7922 0.6804 0.032 Uiso 1 1 calc R A 1 C27A_1 C 0.5363(4) 0.7536(3) 0.6908(3) 0.0294(13) Uani 0.615(4) 1 d PU B 1 O28A_1 O 0.5884(3) 0.7945(3) 0.6855(3) 0.0633(19) Uani 0.615(4) 1 d PU B 1 N29A_1 N 0.5520(4) 0.6933(3) 0.6807(3) 0.0416(16) Uani 0.615(4) 1 d PDU B 1 H29A_1 H 0.6001 0.6821 0.6700 0.050 Uiso 0.615(4) 1 calc PR B 1 H29B_1 H 0.5141 0.6652 0.6847 0.050 Uiso 0.615(4) 1 calc PR B 1 C27B_1 C 0.4261(6) 0.7933(5) 0.6533(4) 0.028(2) Uani 0.385(4) 1 d PU B 2 O28B_1 O 0.4430(4) 0.8490(3) 0.6434(3) 0.0312(16) Uani 0.385(4) 1 d PU B 2 N29B_1 N 0.3883(6) 0.7532(5) 0.6200(4) 0.035(2) Uani 0.385(4) 1 d PDU B 2 H29C_1 H 0.4098 0.7884 0.6099 0.042 Uiso 0.385(4) 1 calc PR B 2 H29D_1 H 0.4034 0.7366 0.6489 0.042 Uiso 0.385(4) 1 calc PR B 2 C30_1 C 0.5085(2) 0.90279(18) 0.80258(16) 0.0296(8) Uani 1 1 d U . . H30A_1 H 0.4973 0.9478 0.7996 0.036 Uiso 1 1 calc R . . H30B_1 H 0.4804 0.8874 0.8333 0.036 Uiso 1 1 calc R . . C31_1 C 0.6011(2) 0.8932(2) 0.80942(19) 0.0388(10) Uani 1 1 d U . . H31A_1 H 0.6120 0.8494 0.8189 0.047 Uiso 1 1 calc R . . H31B_1 H 0.6291 0.9018 0.7769 0.047 Uiso 1 1 calc R . . C32_1 C 0.6339(3) 0.9369(3) 0.8511(2) 0.0448(11) Uani 1 1 d U . . O33_1 O 0.6618(3) 0.99031(19) 0.84002(17) 0.0589(11) Uani 1 1 d U . . N34_1 N 0.6316(3) 0.9128(3) 0.8984(2) 0.0726(16) Uani 1 1 d U . . H34A_1 H 0.6501 0.9343 0.9242 0.087 Uiso 1 1 calc R . . H34B_1 H 0.6115 0.8755 0.9034 0.087 Uiso 1 1 calc R . . C35_1 C 0.4808(3) 0.9854(2) 0.68969(19) 0.0394(10) Uani 1 1 d U . . H35A_1 H 0.5108 0.9493 0.6772 0.059 Uiso 1 1 calc R . . H35B_1 H 0.5112 1.0053 0.7172 0.059 Uiso 1 1 calc R . . H35C_1 H 0.4730 1.0151 0.6619 0.059 Uiso 1 1 calc R . . C36_1 C 0.3855(3) 1.1136(2) 0.6806(2) 0.0485(12) Uani 1 1 d U . . H36A_1 H 0.4264 1.1014 0.6556 0.073 Uiso 1 1 calc R . . H36B_1 H 0.4097 1.1147 0.7145 0.073 Uiso 1 1 calc R . . H36C_1 H 0.3644 1.1548 0.6720 0.073 Uiso 1 1 calc R . . C37_1 C 0.2803(4) 1.0565(2) 0.6246(2) 0.0589(14) Uani 1 1 d U . . H37A_1 H 0.2356 1.0260 0.6262 0.071 Uiso 1 1 calc R . . H37B_1 H 0.2568 1.0966 0.6134 0.071 Uiso 1 1 calc R . . C38_1 C 0.3388(5) 1.0355(3) 0.5851(2) 0.0805(18) Uani 1 1 d U . . O39_1 O 0.3756(5) 1.0737(3) 0.5573(2) 0.139(2) Uani 1 1 d U . . N40_1 N 0.3522(3) 0.9715(3) 0.57962(19) 0.0674(15) Uani 1 1 d U . . H40A_1 H 0.3864 0.9579 0.5567 0.081 Uiso 1 1 calc R . . H40B_1 H 0.3263 0.9450 0.5991 0.081 Uiso 1 1 calc R . . C41_1 C 0.2634(2) 1.12009(17) 0.7618(2) 0.0442(12) Uani 1 1 d U . . H41A_1 H 0.2900 1.1603 0.7542 0.053 Uiso 1 1 calc R . . H41B_1 H 0.3032 1.0935 0.7795 0.053 Uiso 1 1 calc R . . C42_1 C 0.1905(3) 1.1322(3) 0.7983(3) 0.0637(18) Uani 1 1 d U . . H42A_1 H 0.1495 1.1570 0.7800 0.076 Uiso 1 1 calc R . . H42B_1 H 0.1656 1.0918 0.8071 0.076 Uiso 1 1 calc R . . C43_1 C 0.2122(4) 1.1658(3) 0.8473(4) 0.077(2) Uani 1 1 d U . . O44_1 O 0.2762(4) 1.1945(3) 0.8490(3) 0.115(2) Uani 1 1 d U . . N45_1 N 0.1590(5) 1.1591(4) 0.8850(4) 0.121(3) Uani 1 1 d U . . H45A_1 H 0.1684 1.1761 0.9147 0.145 Uiso 1 1 calc R . . H45B_1 H 0.1146 1.1376 0.8800 0.145 Uiso 1 1 calc R . . C46_1 C -0.0595(3) 0.9877(2) 0.6786(2) 0.0401(11) Uani 1 1 d U . . H46A_1 H -0.1185 0.9893 0.6804 0.060 Uiso 1 1 calc R . . H46B_1 H -0.0432 0.9600 0.6509 0.060 Uiso 1 1 calc R . . H46C_1 H -0.0384 1.0295 0.6722 0.060 Uiso 1 1 calc R . . C47_1 C -0.0552(3) 1.0056(2) 0.7743(2) 0.0457(12) Uani 1 1 d U . . H47A_1 H -0.0352 0.9894 0.8067 0.069 Uiso 1 1 calc R . . H47B_1 H -0.1143 1.0063 0.7746 0.069 Uiso 1 1 calc R . . H47C_1 H -0.0347 1.0479 0.7692 0.069 Uiso 1 1 calc R . . C48_1 C -0.0859(2) 0.87150(19) 0.78693(18) 0.0341(9) Uani 1 1 d U . . H48A_1 H -0.0582 0.8925 0.8155 0.041 Uiso 1 1 calc R . . H48B_1 H -0.0791 0.8262 0.7917 0.041 Uiso 1 1 calc R . . C49_1 C -0.1790(2) 0.8873(2) 0.7900(2) 0.0421(11) Uani 1 1 d U . . H49A_1 H -0.2019 0.8684 0.8211 0.050 Uiso 1 1 calc R . . H49B_1 H -0.1858 0.9329 0.7925 0.050 Uiso 1 1 calc R . . C50_1 C -0.2246(2) 0.8639(2) 0.7444(2) 0.0445(12) Uani 1 1 d U . . O51_1 O -0.2451(2) 0.89934(16) 0.70870(16) 0.0493(9) Uani 1 1 d U . . N52_1 N -0.2431(2) 0.80208(18) 0.7449(2) 0.0480(11) Uani 1 1 d U . . H52A_1 H -0.2703 0.7857 0.7196 0.058 Uiso 1 1 calc R . . H52B_1 H -0.2278 0.7787 0.7705 0.058 Uiso 1 1 calc R . . C53_1 C -0.0151(2) 0.75137(16) 0.72626(16) 0.0284(8) Uani 1 1 d U . . H53A_1 H 0.0014 0.7178 0.7034 0.043 Uiso 1 1 calc R . . H53B_1 H -0.0598 0.7746 0.7109 0.043 Uiso 1 1 calc R . . H53C_1 H -0.0327 0.7337 0.7587 0.043 Uiso 1 1 calc R . . C54_1 C 0.1635(2) 0.66899(17) 0.69575(15) 0.0264(7) Uani 1 1 d U . . H54A_1 H 0.2043 0.6897 0.6747 0.040 Uiso 1 1 calc R . . H54B_1 H 0.1104 0.6734 0.6798 0.040 Uiso 1 1 calc R . . H54C_1 H 0.1769 0.6248 0.6989 0.040 Uiso 1 1 calc R . . C55_1 C 0.1039(2) 0.66160(14) 0.78537(14) 0.0210(7) Uani 1 1 d U . . H55A_1 H 0.1289 0.6207 0.7924 0.025 Uiso 1 1 calc R . . H55B_1 H 0.0529 0.6539 0.7668 0.025 Uiso 1 1 calc R . . C56_1 C 0.0833(2) 0.69363(17) 0.83745(15) 0.0299(8) Uani 1 1 d U . . H56A_1 H 0.1303 0.6904 0.8606 0.036 Uiso 1 1 calc R . . H56B_1 H 0.0720 0.7383 0.8317 0.036 Uiso 1 1 calc R . . C57_1 C 0.0085(2) 0.66226(16) 0.86257(15) 0.0274(8) Uani 1 1 d U . . O58_1 O -0.06006(18) 0.66555(15) 0.84220(13) 0.0389(7) Uani 1 1 d U . . N59_1 N 0.0224(2) 0.62974(17) 0.90612(14) 0.0344(8) Uani 1 1 d U . . H59_1 H 0.0719 0.6278 0.9179 0.041 Uiso 1 1 calc R . . C60_1 C 0.3086(2) 0.64934(15) 0.76349(16) 0.0272(7) Uani 1 1 d U . . H60A_1 H 0.3097 0.6402 0.7266 0.033 Uiso 1 1 calc R . . H60B_1 H 0.3638 0.6620 0.7736 0.033 Uiso 1 1 calc R . . C61_1 C 0.2869(2) 0.58912(16) 0.79213(15) 0.0274(8) Uani 1 1 d U . . O62_1 O 0.2715(2) 0.59074(15) 0.83919(12) 0.0423(8) Uani 1 1 d U . . N63_1 N 0.2881(2) 0.53527(14) 0.76513(17) 0.0383(8) Uani 1 1 d U . . H63A_1 H 0.2780 0.4998 0.7803 0.046 Uiso 1 1 calc R . . H63B_1 H 0.2991 0.5360 0.7325 0.046 Uiso 1 1 calc R . . C65_1 C -0.0423(3) 0.5977(2) 0.93436(18) 0.0385(10) Uani 1 1 d U . . H65A_1 H -0.0201 0.5592 0.9496 0.046 Uiso 1 1 calc R . . H65B_1 H -0.0854 0.5855 0.9103 0.046 Uiso 1 1 calc R . . C66_1 C -0.0795(2) 0.6381(2) 0.97696(16) 0.0344(9) Uani 1 1 d U . . H66_1 H -0.1002 0.6781 0.9626 0.041 Uiso 1 1 calc R . . C67_1 C -0.1480(3) 0.6030(3) 1.0051(2) 0.0498(12) Uani 1 1 d U . . H67A_1 H -0.1694 0.6293 1.0324 0.075 Uiso 1 1 calc R . . H67B_1 H -0.1265 0.5645 1.0197 0.075 Uiso 1 1 calc R . . H67C_1 H -0.1913 0.5931 0.9811 0.075 Uiso 1 1 calc R . . NB1_1 N 0.1295(2) 0.92938(15) 0.88731(14) 0.0313(7) Uani 1 1 d U . . CB2_1 C 0.1352(2) 0.90152(17) 0.83992(15) 0.0274(8) Uani 1 1 d U . . HB2_1 H 0.0967 0.8727 0.8273 0.033 Uiso 1 1 calc R . . NB3_1 N 0.20071(17) 0.91951(14) 0.81359(13) 0.0249(6) Uani 1 1 d U . . CB4_1 C 0.3187(2) 0.99129(17) 0.84185(17) 0.0304(8) Uani 1 1 d U . . HB4_1 H 0.3496 0.9869 0.8117 0.036 Uiso 1 1 calc R . . CB5_1 C 0.3474(3) 1.0276(2) 0.88210(19) 0.0374(10) Uani 1 1 d U . . CB6_1 C 0.2999(3) 1.03587(19) 0.92788(18) 0.0387(10) Uani 1 1 d U . . CB7_1 C 0.2257(3) 1.00538(18) 0.93372(17) 0.0348(9) Uani 1 1 d U . . HB7_1 H 0.1948 1.0098 0.9639 0.042 Uiso 1 1 calc R . . CB8_1 C 0.1984(2) 0.96763(16) 0.89278(16) 0.0284(8) Uani 1 1 d U . . CB9_1 C 0.2424(2) 0.96087(15) 0.84666(16) 0.0257(8) Uani 1 1 d U . . CB10_1 C 0.4310(3) 1.0584(3) 0.8788(2) 0.0548(14) Uani 1 1 d U . . HB1A_1 H 0.4663 1.0410 0.9051 0.082 Uiso 1 1 calc R . . HB1B_1 H 0.4255 1.1033 0.8841 0.082 Uiso 1 1 calc R . . HB1C_1 H 0.4545 1.0506 0.8453 0.082 Uiso 1 1 calc R . . CB11_1 C 0.3309(4) 1.0769(3) 0.9719(2) 0.0539(13) Uani 1 1 d U . . CR1_1 C 0.0769(2) 0.90830(19) 0.92943(18) 0.0342(9) Uani 1 1 d U C . HR1_1 H 0.0717 0.9418 0.9556 0.041 Uiso 1 1 calc R . . CR2_1 C 0.1088(2) 0.84707(18) 0.95463(15) 0.0282(8) Uani 1 1 d U . . HR2_1 H 0.1486 0.8554 0.9824 0.034 Uiso 1 1 calc R . . CR3_1 C 0.0270(3) 0.8200(2) 0.97530(17) 0.0338(9) Uani 1 1 d U . . HR3_1 H 0.0109 0.8418 1.0073 0.041 Uiso 1 1 calc R . . CR4_1 C -0.0330(3) 0.8358(2) 0.93171(18) 0.0386(10) Uani 1 1 d U C . HR4_1 H -0.0331 0.8016 0.9060 0.046 Uiso 1 1 calc R . . CR5_1 C -0.1207(3) 0.8490(4) 0.9497(3) 0.070(2) Uani 1 1 d U . . OR6_1 O -0.00130(17) 0.89367(16) 0.90843(14) 0.0423(8) Uani 1 1 d U . . OR7_1 O 0.14110(17) 0.80792(13) 0.91581(11) 0.0309(6) Uani 1 1 d U . . HR7_1 H 0.1790 0.7867 0.9278 0.046 Uiso 1 1 calc R . . OR8A_1 O -0.1298(4) 0.9011(6) 0.9799(4) 0.109(3) Uani 0.629(9) 1 d PU C 1 HR8A_1 H -0.1196 0.9329 0.9628 0.163 Uiso 0.629(9) 1 calc PR C 1 OR8B_1 N -0.1709(7) 0.8621(7) 0.9127(5) 0.063(4) Uani 0.371(9) 1 d PU C 2 HR8B_1 H -0.1653 0.8387 0.8911 0.095 Uiso 0.371(9) 1 calc PR C 2 P1_1 P 0.00043(6) 0.71938(6) 1.03558(4) 0.0340(2) Uani 1 1 d U . . OP2_1 O 0.0326(2) 0.75343(14) 0.98386(12) 0.0386(7) Uani 1 1 d U . . OP3_1 O -0.01452(18) 0.65025(15) 1.01398(11) 0.0347(7) Uani 1 1 d U . . OP4_1 O -0.07763(19) 0.75090(18) 1.05293(12) 0.0416(8) Uani 1 1 d U . . OP5_1 O 0.0677(2) 0.7143(2) 1.07450(14) 0.0493(9) Uani 1 1 d U . . S70_2 S 0.23967(7) 0.86943(6) 0.65102(5) 0.0382(3) Uani 0.913(4) 1 d PD B . C71_2 C 0.1473(3) 0.8839(3) 0.6131(2) 0.0570(15) Uani 1 1 d DU . . C72A_2 C 0.1007(4) 0.8198(4) 0.6035(3) 0.055(2) Uani 0.702(4) 1 d PDU . 1 C73A_2 C 0.0166(4) 0.8331(4) 0.5793(3) 0.0504(18) Uani 0.702(4) 1 d PDU . 1 O74A_2 O -0.0413(3) 0.8476(3) 0.6079(2) 0.0630(17) Uani 0.702(4) 1 d PDU . 1 N75A_2 N 0.0098(4) 0.8308(3) 0.5265(2) 0.0520(16) Uani 0.702(4) 1 d PDU . 1 C76A_2 C -0.0658(5) 0.8450(5) 0.4998(4) 0.068(2) Uani 0.702(4) 1 d PDU . 1 C77A_2 C -0.0908(5) 0.9139(5) 0.5042(4) 0.071(3) Uani 0.702(4) 1 d PDU . 1 O78A_2 O -0.0448(5) 0.9565(4) 0.5191(4) 0.095(3) Uani 0.702(4) 1 d PDU . 1 O79A_2 O -0.1652(4) 0.9229(4) 0.4856(3) 0.083(2) Uani 0.702(4) 1 d PDU . 1 N80A_2 N 0.1481(5) 0.7832(4) 0.5674(3) 0.064(2) Uani 0.702(4) 1 d PDU . 1 C72B_2 C 0.0858(8) 0.8313(6) 0.5961(5) 0.063(5) Uani 0.298(4) 1 d PDU . 2 C73B_2 C 0.0197(8) 0.8717(6) 0.5709(6) 0.079(6) Uani 0.298(4) 1 d PDU . 2 O74B_2 O 0.0162(10) 0.9283(6) 0.5565(8) 0.086(6) Uani 0.298(4) 1 d PDU . 2 N75B_2 N -0.0483(9) 0.8315(9) 0.5680(9) 0.106(7) Uani 0.298(4) 1 d PDU . 2 C76B_2 C -0.1171(15) 0.8587(16) 0.5362(7) 0.115(9) Uani 0.298(4) 1 d PDU . 2 C77B_2 C -0.0998(13) 0.8717(9) 0.4793(8) 0.135(9) Uani 0.298(4) 1 d PDU . 2 O78B_2 O -0.0701(16) 0.8256(12) 0.4517(9) 0.138(9) Uani 0.298(4) 1 d PDU . 2 O79B_2 O -0.116(3) 0.9295(13) 0.4630(17) 0.28(2) Uani 0.298(4) 1 d PDU . 2 N80B_2 N 0.1376(12) 0.7846(6) 0.5726(9) 0.078(6) Uani 0.298(4) 1 d PDU . 2 C81_2 C 0.1254(5) 0.7192(3) 0.5617(3) 0.083(2) Uani 1 1 d DU . . O82_2 O 0.0572(4) 0.7002(3) 0.5800(2) 0.0975(19) Uani 1 1 d U . . C83_2 C 0.1835(6) 0.6789(4) 0.5324(4) 0.090(3) Uani 1 1 d U B . C84_2 C 0.1442(5) 0.6335(4) 0.4947(3) 0.089(2) Uani 1 1 d DU . . C85A_2 C 0.0817(6) 0.6497(5) 0.4564(4) 0.061(3) Uani 0.478(5) 1 d PDU B 1 N86A_2 N 0.0558(6) 0.5980(4) 0.4240(3) 0.048(2) Uani 0.478(5) 1 d PDU B 1 C87A_2 C 0.1141(7) 0.7069(7) 0.4277(6) 0.079(4) Uani 0.478(5) 1 d PDU B 1 O88A_2 O 0.1134(8) 0.7614(5) 0.4450(4) 0.075(3) Uani 0.478(5) 1 d PDU B 1 O89A_2 O 0.1421(9) 0.6890(5) 0.3809(6) 0.112(4) Uani 0.478(5) 1 d PDU B 1 C85B_2 C 0.1183(7) 0.6753(7) 0.4460(5) 0.100(5) Uani 0.522(5) 1 d PDU . 2 N86B_2 N 0.1899(8) 0.7147(7) 0.4248(6) 0.101(5) Uani 0.522(5) 1 d PDU . 2 C87B_2 C 0.0438(10) 0.7225(10) 0.4470(5) 0.117(6) Uani 0.522(5) 1 d PDU . 2 O88B_2 O -0.0274(9) 0.6879(12) 0.4510(8) 0.180(8) Uani 0.522(5) 1 d PDU . 2 O89B_2 O 0.0526(12) 0.7783(9) 0.4460(5) 0.168(6) Uani 0.522(5) 1 d PDU . 2 O1A_3 O 0.2040(3) 0.7889(2) 1.06784(18) 0.0536(12) Uani 0.852(7) 1 d PDU D 1 O1B_3 O 0.2272(14) 0.7332(13) 1.0665(9) 0.050(4) Uani 0.148(7) 1 d PDU D 2 O2A_3 O 0.5357(6) 1.0391(5) 0.5472(4) 0.090(3) Uani 0.612(10) 1 d PDU E 1 O2B_3 O 0.5528(11) 0.9812(9) 0.5392(6) 0.100(4) Uani 0.388(10) 1 d PDU E 2 O3A_3 O 0.8372(8) 1.0093(7) 0.8871(5) 0.100(4) Uani 0.505(10) 1 d PDU F 1 O3B_3 O 0.7840(8) 1.0542(6) 0.8848(6) 0.103(4) Uani 0.495(10) 1 d PDU F 2 O4A_3 O 0.6057(5) 1.1211(4) 0.8479(3) 0.061(2) Uani 0.529(8) 1 d PDU G 1 O4B_3 O 0.6466(6) 1.1195(4) 0.8726(4) 0.061(2) Uani 0.471(8) 1 d PDU G 2 O6_3 O -0.1991(2) 0.74116(18) 0.84272(18) 0.0596(11) Uani 1 1 d . . . O7_3 O -0.2416(2) 0.7578(2) 1.03261(15) 0.0551(10) Uani 1 1 d . . . O8_3 O 0.1952(3) 0.6244(3) 0.9352(2) 0.0817(16) Uani 1 1 d . . . O9_3 O -0.2194(4) 1.0371(3) 0.4895(2) 0.0700(18) Uani 0.781(11) 1 d P . . O10_3 O -0.0043(5) 0.5868(4) 0.6056(3) 0.151(3) Uani 1 1 d . . . O11_3 O -0.0866(3) 0.8649(2) 1.1027(3) 0.0912(18) Uani 1 1 d D . . O12_3 O -0.2041(4) 0.8762(3) 0.6079(3) 0.064(2) Uani 0.647(11) 1 d P . . O13_3 O 0.4365(5) 0.9229(5) 0.4930(3) 0.135(4) Uani 0.802(15) 1 d P . . O14_3 O 0.3035(6) 0.4754(4) 0.8939(4) 0.258(4) Uani 1 1 d . . . O15_3 O -0.0730(7) 1.0114(7) 0.9341(7) 0.124(6) Uani 0.475(14) 1 d P . . O21_3 O 0.3478(11) 0.7326(9) 0.5991(7) 0.087(6) Uani 0.316(12) 1 d PU . . Cs1_4 Cs 0.3192(2) 0.80712(15) 0.50681(12) 0.0695(9) Uani 0.1439(13) 1 d PDU . . O1_4 O 0.2999(14) 0.7842(8) 0.5238(8) 0.259(14) Uiso 0.58(2) 1 d PDU . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1_1 0.01566(16) 0.01394(15) 0.0326(2) 0.00649(16) -0.00139(17) -0.00265(14) N21_1 0.0168(11) 0.0192(11) 0.0274(13) 0.0049(10) -0.0017(10) -0.0028(9) N22_1 0.0223(12) 0.0184(11) 0.0499(18) 0.0113(12) -0.0089(13) -0.0060(10) N23_1 0.0200(12) 0.0156(11) 0.0429(16) 0.0082(11) -0.0074(12) -0.0022(9) N24_1 0.0132(10) 0.0170(10) 0.0292(13) 0.0026(9) 0.0000(10) -0.0004(9) C1_1 0.0148(12) 0.0169(12) 0.0316(16) 0.0054(11) 0.0007(12) 0.0001(10) C2_1 0.0132(11) 0.0255(13) 0.0311(16) 0.0005(13) 0.0030(12) -0.0005(11) C3_1 0.0151(12) 0.0259(14) 0.0314(17) 0.0009(13) 0.0034(12) -0.0019(11) C4_1 0.0163(12) 0.0242(14) 0.0337(16) 0.0015(13) 0.0048(13) -0.0023(11) C5_1 0.0249(15) 0.0262(15) 0.0358(18) 0.0060(14) -0.0003(14) -0.0094(13) C6_1 0.0316(17) 0.0193(14) 0.0401(19) 0.0087(14) -0.0080(15) -0.0109(13) C7_1 0.0380(19) 0.0231(15) 0.058(2) 0.0162(16) -0.0163(19) -0.0115(14) C8_1 0.0290(18) 0.0209(14) 0.087(3) 0.0207(18) -0.021(2) -0.0092(13) C9_1 0.0316(17) 0.0133(13) 0.084(3) 0.0150(16) -0.018(2) -0.0065(13) C10_1 0.0246(17) 0.0190(15) 0.110(4) 0.017(2) -0.015(2) -0.0016(13) C11_1 0.0220(15) 0.0187(13) 0.065(3) 0.0066(16) -0.0147(17) 0.0001(12) C12_1 0.0209(14) 0.0202(14) 0.057(2) 0.0070(15) -0.0051(16) 0.0006(12) C13_1 0.0191(13) 0.0198(13) 0.053(2) 0.0042(16) -0.0107(15) 0.0001(12) C14_1 0.0177(13) 0.0182(13) 0.0391(18) 0.0069(13) -0.0036(13) -0.0027(11) C15_1 0.0183(12) 0.0162(12) 0.0351(16) 0.0042(13) -0.0048(14) -0.0033(10) C16_1 0.0173(12) 0.0147(12) 0.0300(15) 0.0026(11) 0.0009(12) -0.0009(10) C17_1 0.0152(11) 0.0139(11) 0.0281(15) 0.0035(10) 0.0003(11) -0.0005(10) C18_1 0.0161(12) 0.0159(12) 0.0326(16) 0.0025(11) 0.0024(12) 0.0006(10) C19_1 0.0150(11) 0.0156(11) 0.0291(15) 0.0041(10) 0.0020(12) -0.0020(10) C20_1 0.0203(14) 0.0228(14) 0.0293(16) 0.0011(12) 0.0023(13) -0.0001(12) C25_1 0.0193(14) 0.0287(15) 0.0376(18) 0.0029(14) -0.0039(14) 0.0026(13) C26_1 0.0196(14) 0.0277(15) 0.0325(17) -0.0039(14) 0.0039(13) -0.0006(12) C27A_1 0.019(2) 0.033(3) 0.036(3) -0.011(2) -0.004(2) 0.001(2) O28A_1 0.033(2) 0.049(3) 0.108(5) -0.029(3) 0.029(3) -0.013(2) N29A_1 0.025(2) 0.032(3) 0.068(4) -0.007(3) 0.013(3) 0.001(2) C27B_1 0.024(4) 0.036(4) 0.023(4) -0.003(3) 0.009(3) 0.006(3) O28B_1 0.032(3) 0.031(3) 0.030(3) 0.005(3) 0.017(3) 0.001(3) N29B_1 0.037(4) 0.039(4) 0.031(4) 0.001(4) 0.004(4) -0.001(4) C30_1 0.0159(13) 0.0333(17) 0.0395(18) -0.0039(15) -0.0009(14) -0.0031(13) C31_1 0.0197(15) 0.0425(19) 0.054(2) -0.0134(19) -0.0051(16) 0.0027(16) C32_1 0.0276(18) 0.063(3) 0.044(2) -0.009(2) -0.0085(18) -0.0007(19) O33_1 0.059(2) 0.0493(19) 0.068(2) -0.0102(18) -0.006(2) -0.0054(18) N34_1 0.057(3) 0.108(4) 0.053(3) -0.007(3) -0.015(2) -0.033(3) C35_1 0.0306(18) 0.040(2) 0.048(2) 0.0131(18) 0.0019(17) -0.0122(16) C36_1 0.041(2) 0.0309(19) 0.073(3) 0.016(2) -0.011(2) -0.0143(17) C37_1 0.075(3) 0.038(2) 0.063(3) 0.022(2) -0.028(3) -0.013(2) C38_1 0.109(4) 0.083(3) 0.049(3) 0.027(3) -0.022(3) -0.062(3) O39_1 0.221(6) 0.142(4) 0.054(3) 0.039(3) -0.009(3) -0.122(4) N40_1 0.068(3) 0.094(4) 0.041(2) 0.014(2) -0.001(2) -0.027(3) C41_1 0.0284(17) 0.0206(15) 0.084(3) 0.0062(19) -0.006(2) 0.0006(13) C42_1 0.038(2) 0.038(2) 0.115(5) 0.003(3) 0.007(3) 0.010(2) C43_1 0.046(3) 0.063(3) 0.121(6) -0.002(4) 0.002(4) 0.019(3) O44_1 0.071(3) 0.122(4) 0.153(5) -0.079(4) 0.014(4) 0.008(3) N45_1 0.111(5) 0.114(6) 0.137(6) 0.030(5) 0.064(5) 0.032(5) C46_1 0.0256(17) 0.0296(17) 0.065(3) 0.0147(18) -0.0098(18) 0.0019(14) C47_1 0.053(2) 0.0250(17) 0.059(3) -0.0026(18) -0.004(2) 0.0034(17) C48_1 0.0206(15) 0.0308(16) 0.051(2) 0.0045(16) -0.0003(16) 0.0016(14) C49_1 0.0209(16) 0.038(2) 0.067(3) -0.004(2) 0.0028(18) 0.0042(15) C50_1 0.0201(15) 0.0356(18) 0.078(3) -0.001(2) 0.004(2) 0.0024(15) O51_1 0.0323(14) 0.0422(16) 0.073(2) 0.0068(17) -0.0023(15) -0.0044(14) N52_1 0.0300(16) 0.0381(17) 0.076(3) -0.0009(19) -0.0029(19) -0.0010(14) C53_1 0.0185(13) 0.0197(13) 0.047(2) 0.0037(14) -0.0047(14) -0.0048(11) C54_1 0.0247(15) 0.0242(14) 0.0304(17) -0.0011(13) 0.0015(14) -0.0025(13) C55_1 0.0206(13) 0.0121(11) 0.0302(15) 0.0010(11) 0.0027(12) -0.0028(10) C56_1 0.0332(16) 0.0261(15) 0.0303(17) -0.0042(13) 0.0109(15) -0.0133(14) C57_1 0.0276(16) 0.0226(14) 0.0321(17) -0.0058(13) 0.0086(14) -0.0056(13) O58_1 0.0292(13) 0.0384(14) 0.0491(17) 0.0053(13) 0.0036(13) -0.0032(12) N59_1 0.0299(15) 0.0365(15) 0.0368(17) 0.0017(14) 0.0077(13) -0.0091(13) C60_1 0.0230(14) 0.0200(13) 0.0385(18) 0.0027(14) 0.0012(15) 0.0020(11) C61_1 0.0219(14) 0.0215(13) 0.0387(18) 0.0045(13) -0.0009(14) 0.0041(12) O62_1 0.0465(17) 0.0406(15) 0.0399(15) 0.0119(12) -0.0014(14) 0.0058(13) N63_1 0.0345(16) 0.0213(12) 0.059(2) -0.0012(14) 0.0031(18) -0.0003(12) C65_1 0.0396(19) 0.0340(19) 0.042(2) 0.0036(16) 0.0135(17) -0.0091(16) C66_1 0.0267(16) 0.0415(19) 0.0349(19) 0.0077(16) 0.0044(15) -0.0100(15) C67_1 0.0358(19) 0.064(3) 0.049(2) 0.003(2) 0.0121(19) -0.024(2) NB1_1 0.0219(13) 0.0288(14) 0.0432(18) -0.0052(13) 0.0046(13) -0.0014(11) CB2_1 0.0197(14) 0.0252(15) 0.0374(18) -0.0036(14) 0.0027(13) -0.0036(12) NB3_1 0.0160(12) 0.0230(12) 0.0356(15) 0.0035(11) -0.0001(11) -0.0005(10) CB4_1 0.0197(14) 0.0251(15) 0.046(2) -0.0005(15) 0.0036(15) 0.0004(13) CB5_1 0.0268(17) 0.0339(18) 0.051(2) -0.0068(18) -0.0033(17) -0.0075(15) CB6_1 0.043(2) 0.0281(17) 0.045(2) -0.0053(16) -0.0073(19) -0.0012(16) CB7_1 0.0306(17) 0.0293(16) 0.044(2) -0.0018(15) 0.0016(17) 0.0005(15) CB8_1 0.0234(15) 0.0215(14) 0.0403(19) 0.0014(14) -0.0010(14) 0.0000(12) CB9_1 0.0179(14) 0.0176(13) 0.0416(19) 0.0022(13) -0.0025(14) 0.0024(11) CB10_1 0.032(2) 0.060(3) 0.072(3) -0.021(3) -0.001(2) -0.020(2) CB11_1 0.051(3) 0.054(3) 0.056(3) -0.022(2) -0.009(2) -0.009(2) CR1_1 0.0243(16) 0.0318(17) 0.046(2) -0.0066(16) 0.0071(16) -0.0010(14) CR2_1 0.0216(14) 0.0318(16) 0.0313(17) -0.0061(14) 0.0054(14) -0.0047(13) CR3_1 0.0312(17) 0.0343(18) 0.0358(19) -0.0049(15) 0.0083(16) -0.0038(15) CR4_1 0.0276(17) 0.047(2) 0.041(2) -0.0004(18) 0.0080(17) -0.0096(17) CR5_1 0.024(2) 0.115(5) 0.072(4) 0.014(4) 0.007(2) -0.006(3) OR6_1 0.0212(11) 0.0471(16) 0.0587(18) 0.0068(15) 0.0059(13) -0.0017(13) OR7_1 0.0296(12) 0.0265(12) 0.0366(14) -0.0012(11) 0.0079(11) 0.0030(10) OR8A_1 0.045(3) 0.177(9) 0.104(6) -0.059(6) 0.020(4) 0.030(5) OR8B_1 0.026(5) 0.097(9) 0.067(7) 0.039(7) -0.006(5) -0.009(5) P1_1 0.0230(4) 0.0470(5) 0.0320(5) 0.0021(4) 0.0053(4) -0.0065(4) OP2_1 0.0437(15) 0.0335(13) 0.0386(15) -0.0038(12) 0.0149(13) -0.0068(12) OP3_1 0.0304(13) 0.0432(14) 0.0304(13) 0.0045(12) 0.0017(11) -0.0095(11) OP4_1 0.0291(13) 0.0627(19) 0.0329(14) 0.0041(14) 0.0076(12) -0.0001(14) OP5_1 0.0292(14) 0.075(2) 0.0439(17) -0.0016(17) -0.0040(13) -0.0074(15) S70_2 0.0319(5) 0.0405(5) 0.0423(6) 0.0103(5) -0.0029(4) -0.0101(4) C71_2 0.041(2) 0.077(4) 0.053(3) 0.014(3) -0.010(2) -0.006(2) C72A_2 0.031(3) 0.092(6) 0.040(4) 0.006(4) -0.016(3) -0.010(3) C73A_2 0.043(3) 0.059(4) 0.050(4) -0.002(3) -0.010(3) -0.013(3) O74A_2 0.042(3) 0.087(4) 0.060(3) -0.010(3) -0.004(3) -0.001(3) N75A_2 0.046(3) 0.068(4) 0.042(3) 0.000(3) -0.008(3) -0.009(3) C76A_2 0.062(5) 0.091(6) 0.052(4) 0.009(4) -0.020(4) -0.020(4) C77A_2 0.065(5) 0.091(6) 0.058(5) 0.001(4) -0.011(4) -0.028(5) O78A_2 0.078(4) 0.075(4) 0.131(7) -0.009(5) -0.021(5) -0.026(4) O79A_2 0.053(3) 0.093(5) 0.102(5) -0.004(4) -0.025(4) 0.004(3) N80A_2 0.061(4) 0.084(5) 0.047(3) -0.022(3) -0.007(3) -0.015(4) C72B_2 0.050(9) 0.129(13) 0.010(5) 0.010(7) -0.011(6) 0.000(10) C73B_2 0.059(10) 0.106(14) 0.073(11) -0.019(12) -0.016(10) 0.010(11) O74B_2 0.058(9) 0.089(11) 0.113(14) 0.019(10) -0.016(9) -0.006(8) N75B_2 0.074(11) 0.141(15) 0.101(13) -0.032(12) -0.034(10) -0.019(12) C76B_2 0.092(15) 0.159(18) 0.095(15) 0.035(15) -0.004(14) -0.006(16) C77B_2 0.134(17) 0.148(18) 0.122(17) 0.030(16) -0.029(16) -0.013(17) O78B_2 0.136(18) 0.18(2) 0.094(14) -0.014(15) 0.012(14) -0.010(17) O79B_2 0.28(4) 0.26(4) 0.29(4) 0.08(3) -0.07(4) -0.03(4) N80B_2 0.063(10) 0.100(13) 0.070(11) 0.018(10) 0.018(9) -0.036(10) C81_2 0.096(5) 0.096(5) 0.056(3) 0.005(3) -0.023(3) -0.039(4) O82_2 0.112(4) 0.116(4) 0.064(3) -0.003(3) -0.004(3) -0.052(3) C83_2 0.093(5) 0.092(5) 0.085(5) -0.014(4) -0.026(4) 0.006(4) C84_2 0.082(5) 0.115(6) 0.072(4) -0.028(4) -0.009(4) -0.011(5) C85A_2 0.034(5) 0.060(6) 0.088(8) 0.004(6) -0.014(5) -0.003(5) N86A_2 0.048(4) 0.048(4) 0.048(4) -0.002(4) -0.006(4) -0.010(4) C87A_2 0.062(7) 0.097(10) 0.077(8) 0.006(8) -0.025(7) 0.004(7) O88A_2 0.112(8) 0.058(5) 0.056(5) 0.000(4) -0.009(5) -0.027(5) O89A_2 0.138(9) 0.061(6) 0.137(10) 0.024(6) 0.074(8) -0.005(6) C85B_2 0.057(7) 0.147(13) 0.095(10) -0.018(10) -0.020(7) 0.035(8) N86B_2 0.099(9) 0.115(9) 0.091(8) 0.035(8) 0.026(7) 0.013(8) C87B_2 0.084(9) 0.148(13) 0.119(12) -0.012(11) -0.029(9) 0.043(10) O88B_2 0.068(7) 0.28(2) 0.189(15) -0.059(15) -0.042(9) 0.029(11) O89B_2 0.218(14) 0.204(14) 0.082(8) 0.024(9) -0.003(10) 0.132(11) O1A_3 0.047(2) 0.058(2) 0.055(2) -0.0139(19) -0.0032(19) -0.0162(19) O1B_3 0.035(8) 0.068(9) 0.046(8) -0.010(8) 0.003(7) -0.005(8) O2A_3 0.096(6) 0.104(6) 0.071(5) 0.023(4) -0.009(4) -0.014(5) O2B_3 0.101(8) 0.117(8) 0.083(7) 0.016(7) -0.003(7) 0.001(8) O3A_3 0.084(6) 0.109(7) 0.108(7) 0.003(6) -0.035(6) 0.004(6) O3B_3 0.086(6) 0.106(7) 0.119(7) 0.011(6) -0.031(6) -0.004(6) O4A_3 0.050(4) 0.061(4) 0.073(4) 0.028(3) 0.015(3) 0.011(3) O4B_3 0.068(5) 0.055(4) 0.061(5) -0.003(4) 0.009(4) -0.004(4) O6_3 0.0488(19) 0.0469(18) 0.083(3) 0.0112(19) 0.011(2) 0.0077(16) O7_3 0.0290(15) 0.081(3) 0.055(2) 0.0081(19) 0.0089(15) -0.0052(16) O8_3 0.051(2) 0.113(4) 0.081(3) -0.011(3) -0.002(2) -0.016(3) O9_3 0.063(3) 0.090(4) 0.057(3) 0.003(3) 0.000(3) 0.010(3) O10_3 0.158(5) 0.195(6) 0.100(4) 0.052(4) -0.016(4) -0.114(5) O11_3 0.057(2) 0.062(3) 0.155(5) -0.002(3) 0.037(3) 0.003(2) O12_3 0.056(4) 0.078(4) 0.058(4) 0.002(3) -0.014(3) -0.004(3) O13_3 0.110(5) 0.221(10) 0.075(5) -0.022(5) -0.004(4) 0.086(6) O14_3 0.130(6) 0.266(6) 0.379(9) 0.270(5) -0.090(6) -0.057(6) O15_3 0.067(7) 0.128(10) 0.176(15) -0.045(10) -0.025(8) 0.045(7) O21_3 0.090(11) 0.094(12) 0.076(9) -0.017(9) -0.037(8) -0.007(9) Cs1_4 0.0756(17) 0.0715(16) 0.0613(15) 0.0163(12) 0.0176(13) 0.0231(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1_1 N21_1 1.883(3) . ? Co1_1 N24_1 1.887(3) . ? Co1_1 N23_1 1.911(3) . ? Co1_1 N22_1 1.914(3) . ? Co1_1 NB3_1 2.074(3) . ? Co1_1 S70_2 2.2954(14) . ? N21_1 C4_1 1.294(4) . ? N21_1 C1_1 1.485(4) . ? N22_1 C9_1 1.344(5) . ? N22_1 C6_1 1.382(5) . ? N23_1 C11_1 1.343(4) . ? N23_1 C14_1 1.389(4) . ? N24_1 C16_1 1.289(4) . ? N24_1 C19_1 1.484(4) . ? C1_1 C20_1 1.531(5) . ? C1_1 C19_1 1.551(4) . ? C1_1 C2_1 1.580(4) . ? C2_1 C25_1 1.525(5) . ? C2_1 C26_1 1.552(5) . ? C2_1 C3_1 1.558(5) . ? C3_1 C4_1 1.512(5) . ? C3_1 C30_1 1.554(5) . ? C4_1 C5_1 1.467(5) . ? C5_1 C6_1 1.364(5) . ? C5_1 C35_1 1.506(5) . ? C6_1 C7_1 1.548(5) . ? C7_1 C36_1 1.529(6) . ? C7_1 C8_1 1.539(7) . ? C7_1 C37_1 1.547(7) . ? C8_1 C9_1 1.504(5) . ? C8_1 C41_1 1.515(8) . ? C9_1 C10_1 1.384(6) . ? C10_1 C11_1 1.387(5) . ? C11_1 C12_1 1.526(5) . ? C12_1 C46_1 1.527(6) . ? C12_1 C47_1 1.537(7) . ? C12_1 C13_1 1.563(5) . ? C13_1 C48_1 1.526(6) . ? C13_1 C14_1 1.539(5) . ? C14_1 C15_1 1.378(4) . ? C15_1 C16_1 1.452(4) . ? C15_1 C53_1 1.511(4) . ? C16_1 C17_1 1.543(4) . ? C17_1 C55_1 1.537(4) . ? C17_1 C54_1 1.541(5) . ? C17_1 C18_1 1.552(4) . ? C18_1 C19_1 1.520(4) . ? C18_1 C60_1 1.539(4) . ? C26_1 C27_1 1.480(7) . ? C26_1 C27_1 1.541(10) . ? C27_1 O28_1 1.215(8) . ? C27_1 N29_1 1.323(8) . ? C27_1 O28_1 1.231(12) . ? C27_1 N29_1 1.353(14) . ? N29_1 O21_3 0.955(18) . ? N29_1 Cs1_4 3.327(10) . ? C30_1 C31_1 1.527(5) . ? C31_1 C32_1 1.513(7) . ? C32_1 O33_1 1.247(7) . ? C32_1 N34_1 1.321(8) . ? C37_1 C38_1 1.461(10) . ? C38_1 O39_1 1.233(8) . ? C38_1 N40_1 1.374(9) . ? C41_1 C42_1 1.534(8) . ? C42_1 C43_1 1.490(11) . ? C43_1 O44_1 1.204(9) . ? C43_1 N45_1 1.307(11) . ? N45_1 Cs1_4 3.240(10) 2_575 ? C48_1 C49_1 1.549(5) . ? C49_1 C50_1 1.474(7) . ? C50_1 O51_1 1.231(6) . ? C50_1 N52_1 1.337(6) . ? C55_1 C56_1 1.539(5) . ? C56_1 C57_1 1.527(5) . ? C57_1 O58_1 1.232(5) . ? C57_1 N59_1 1.334(5) . ? N59_1 C65_1 1.445(5) . ? C60_1 C61_1 1.511(5) . ? C61_1 O62_1 1.239(5) . ? C61_1 N63_1 1.332(5) . ? C65_1 C66_1 1.515(6) . ? C66_1 OP3_1 1.445(5) . ? C66_1 C67_1 1.521(6) . ? NB1_1 CB2_1 1.359(5) . ? NB1_1 CB8_1 1.386(5) . ? NB1_1 CR1_1 1.451(5) . ? CB2_1 NB3_1 1.318(5) . ? NB3_1 CB9_1 1.395(5) . ? CB4_1 CB5_1 1.371(6) . ? CB4_1 CB9_1 1.400(5) . ? CB5_1 CB6_1 1.420(7) . ? CB5_1 CB10_1 1.506(6) . ? CB6_1 CB7_1 1.373(6) . ? CB6_1 CB11_1 1.514(7) . ? CB7_1 CB8_1 1.394(6) . ? CB8_1 CB9_1 1.395(6) . ? CB11_1 Cs1_4 3.565(6) 2_575 ? CR1_1 OR6_1 1.414(5) . ? CR1_1 CR2_1 1.535(6) . ? CR2_1 OR7_1 1.399(5) . ? CR2_1 CR3_1 1.540(5) . ? CR3_1 OP2_1 1.424(5) . ? CR3_1 CR4_1 1.524(6) . ? CR4_1 OR6_1 1.453(6) . ? CR4_1 CR5_1 1.521(7) . ? CR5_1 OR8_1 1.284(14) . ? CR5_1 OR8_1 1.354(13) . ? P1_1 OP5_1 1.486(4) . ? P1_1 OP4_1 1.499(3) . ? P1_1 OP3_1 1.579(3) . ? P1_1 OP2_1 1.602(3) . ? S70_2 C71_2 1.816(5) . ? S70_2 Cs1_4 4.149(3) . ? C71_2 C72_2 1.555(13) . ? C71_2 C72_2 1.569(9) . ? C72_2 N80_2 1.433(10) . ? C72_2 C73_2 1.526(9) . ? C73_2 O74_2 1.233(8) . ? C73_2 N75_2 1.366(8) . ? N75_2 C76_2 1.439(10) . ? C76_2 C77_2 1.512(13) . ? C76_2 Cs1_4 3.714(10) 3_466 ? C77_2 O78_2 1.229(11) . ? C77_2 O79_2 1.312(11) . ? N80_2 C81_2 1.407(10) . ? N80_2 Cs1_4 3.226(9) . ? C72_2 N80_2 1.428(16) . ? C72_2 C73_2 1.515(15) . ? C73_2 O74_2 1.251(15) . ? C73_2 N75_2 1.392(16) . ? N75_2 C76_2 1.50(2) . ? C76_2 C77_2 1.52(2) . ? C76_2 Cs1_4 3.81(3) 3_466 ? C77_2 O78_2 1.30(2) . ? C77_2 O79_2 1.32(2) . ? O78_2 Cs1_4 3.49(3) 3_466 ? N80_2 C81_2 1.422(13) . ? N80_2 Cs1_4 3.434(19) . ? C81_2 O82_2 1.268(10) . ? C81_2 C83_2 1.476(12) . ? C81_2 Cs1_4 3.915(8) . ? C83_2 C84_2 1.506(12) . ? C83_2 Cs1_4 3.547(10) . ? C84_2 C85_2 1.456(11) . ? C84_2 C85_2 1.592(13) . ? C85_2 N86_2 1.436(12) . ? C85_2 C87_2 1.510(14) . ? C87_2 O88_2 1.232(18) . ? C87_2 O89_2 1.34(2) . ? C85_2 N86_2 1.528(15) . ? C85_2 C87_2 1.566(15) . ? N86_2 Cs1_4 3.560(16) . ? C87_2 O89_2 1.19(3) . ? C87_2 O88_2 1.37(3) . ? C87_2 Cs1_4 3.886(17) 3_466 ? O88_2 Cs1_4 2.719(16) 3_466 ? O13_3 Cs1_4 3.116(12) . ? O21_3 Cs1_4 2.889(18) . ? Cs1_4 O1_4 0.723(13) . ? Cs1_4 O88_2 2.719(16) 3_566 ? Cs1_4 N45_1 3.240(10) 2_574 ? Cs1_4 O78_2 3.49(3) 3_566 ? Cs1_4 CB11_1 3.565(6) 2_574 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N21_1 Co1_1 N24_1 82.83(11) . . ? N21_1 Co1_1 N23_1 172.98(12) . . ? N24_1 Co1_1 N23_1 91.12(11) . . ? N21_1 Co1_1 N22_1 90.02(13) . . ? N24_1 Co1_1 N22_1 171.27(13) . . ? N23_1 Co1_1 N22_1 96.30(12) . . ? N21_1 Co1_1 NB3_1 92.07(12) . . ? N24_1 Co1_1 NB3_1 95.56(12) . . ? N23_1 Co1_1 NB3_1 84.92(13) . . ? N22_1 Co1_1 NB3_1 89.68(14) . . ? N21_1 Co1_1 S70_2 88.78(9) . . ? N24_1 Co1_1 S70_2 87.10(9) . . ? N23_1 Co1_1 S70_2 94.51(11) . . ? N22_1 Co1_1 S70_2 87.74(11) . . ? NB3_1 Co1_1 S70_2 177.29(9) . . ? C4_1 N21_1 C1_1 113.6(3) . . ? C4_1 N21_1 Co1_1 129.1(2) . . ? C1_1 N21_1 Co1_1 117.2(2) . . ? C9_1 N22_1 C6_1 110.4(3) . . ? C9_1 N22_1 Co1_1 122.3(3) . . ? C6_1 N22_1 Co1_1 127.0(2) . . ? C11_1 N23_1 C14_1 110.3(3) . . ? C11_1 N23_1 Co1_1 123.0(2) . . ? C14_1 N23_1 Co1_1 126.2(2) . . ? C16_1 N24_1 C19_1 111.7(2) . . ? C16_1 N24_1 Co1_1 131.8(2) . . ? C19_1 N24_1 Co1_1 114.74(18) . . ? N21_1 C1_1 C20_1 111.4(3) . . ? N21_1 C1_1 C19_1 101.7(2) . . ? C20_1 C1_1 C19_1 108.8(3) . . ? N21_1 C1_1 C2_1 101.8(2) . . ? C20_1 C1_1 C2_1 113.1(3) . . ? C19_1 C1_1 C2_1 119.1(3) . . ? C25_1 C2_1 C26_1 107.5(3) . . ? C25_1 C2_1 C3_1 113.4(3) . . ? C26_1 C2_1 C3_1 107.5(3) . . ? C25_1 C2_1 C1_1 114.3(3) . . ? C26_1 C2_1 C1_1 111.8(3) . . ? C3_1 C2_1 C1_1 102.1(2) . . ? C4_1 C3_1 C30_1 108.3(3) . . ? C4_1 C3_1 C2_1 101.8(2) . . ? C30_1 C3_1 C2_1 119.0(3) . . ? N21_1 C4_1 C5_1 125.2(3) . . ? N21_1 C4_1 C3_1 111.3(3) . . ? C5_1 C4_1 C3_1 123.5(3) . . ? C6_1 C5_1 C4_1 120.2(3) . . ? C6_1 C5_1 C35_1 123.6(3) . . ? C4_1 C5_1 C35_1 116.1(3) . . ? C5_1 C6_1 N22_1 123.7(3) . . ? C5_1 C6_1 C7_1 129.5(4) . . ? N22_1 C6_1 C7_1 106.8(3) . . ? C36_1 C7_1 C8_1 111.9(4) . . ? C36_1 C7_1 C37_1 111.3(4) . . ? C8_1 C7_1 C37_1 103.3(4) . . ? C36_1 C7_1 C6_1 119.6(4) . . ? C8_1 C7_1 C6_1 100.2(3) . . ? C37_1 C7_1 C6_1 108.9(3) . . ? C9_1 C8_1 C41_1 112.0(4) . . ? C9_1 C8_1 C7_1 99.7(3) . . ? C41_1 C8_1 C7_1 113.0(3) . . ? N22_1 C9_1 C10_1 125.9(3) . . ? N22_1 C9_1 C8_1 110.4(3) . . ? C10_1 C9_1 C8_1 123.6(3) . . ? C9_1 C10_1 C11_1 125.4(4) . . ? N23_1 C11_1 C10_1 125.0(3) . . ? N23_1 C11_1 C12_1 113.5(3) . . ? C10_1 C11_1 C12_1 121.5(3) . . ? C11_1 C12_1 C46_1 108.9(4) . . ? C11_1 C12_1 C47_1 109.6(4) . . ? C46_1 C12_1 C47_1 109.1(3) . . ? C11_1 C12_1 C13_1 102.0(3) . . ? C46_1 C12_1 C13_1 111.3(3) . . ? C47_1 C12_1 C13_1 115.5(4) . . ? C48_1 C13_1 C14_1 110.9(3) . . ? C48_1 C13_1 C12_1 115.8(3) . . ? C14_1 C13_1 C12_1 103.5(3) . . ? C15_1 C14_1 N23_1 125.5(3) . . ? C15_1 C14_1 C13_1 123.9(3) . . ? N23_1 C14_1 C13_1 110.5(3) . . ? C14_1 C15_1 C16_1 121.2(3) . . ? C14_1 C15_1 C53_1 118.2(3) . . ? C16_1 C15_1 C53_1 120.5(3) . . ? N24_1 C16_1 C15_1 123.1(3) . . ? N24_1 C16_1 C17_1 110.8(3) . . ? C15_1 C16_1 C17_1 126.2(3) . . ? C55_1 C17_1 C54_1 109.3(3) . . ? C55_1 C17_1 C16_1 114.4(3) . . ? C54_1 C17_1 C16_1 108.7(3) . . ? C55_1 C17_1 C18_1 112.5(3) . . ? C54_1 C17_1 C18_1 111.2(3) . . ? C16_1 C17_1 C18_1 100.5(2) . . ? C19_1 C18_1 C60_1 113.7(3) . . ? C19_1 C18_1 C17_1 102.5(2) . . ? C60_1 C18_1 C17_1 116.6(3) . . ? N24_1 C19_1 C18_1 101.8(2) . . ? N24_1 C19_1 C1_1 106.4(2) . . ? C18_1 C19_1 C1_1 123.6(3) . . ? C27_1 C26_1 C27_1 93.3(5) . . ? C27_1 C26_1 C2_1 114.8(4) . . ? C27_1 C26_1 C2_1 126.7(4) . . ? O28_1 C27_1 N29_1 121.7(6) . . ? O28_1 C27_1 C26_1 124.3(6) . . ? N29_1 C27_1 C26_1 113.9(5) . . ? O28_1 C27_1 N29_1 124.4(9) . . ? O28_1 C27_1 C26_1 119.0(8) . . ? N29_1 C27_1 C26_1 116.5(8) . . ? O21_3 N29_1 C27_1 162.8(16) . . ? O21_3 N29_1 Cs1_4 55.1(12) . . ? C27_1 N29_1 Cs1_4 119.8(7) . . ? C31_1 C30_1 C3_1 113.3(3) . . ? C32_1 C31_1 C30_1 110.3(4) . . ? O33_1 C32_1 N34_1 124.8(5) . . ? O33_1 C32_1 C31_1 120.9(5) . . ? N34_1 C32_1 C31_1 114.3(5) . . ? C38_1 C37_1 C7_1 116.2(5) . . ? O39_1 C38_1 N40_1 120.4(7) . . ? O39_1 C38_1 C37_1 121.4(7) . . ? N40_1 C38_1 C37_1 118.2(5) . . ? C8_1 C41_1 C42_1 114.2(4) . . ? C43_1 C42_1 C41_1 114.7(5) . . ? O44_1 C43_1 N45_1 126.6(9) . . ? O44_1 C43_1 C42_1 118.4(7) . . ? N45_1 C43_1 C42_1 115.0(7) . . ? C43_1 N45_1 Cs1_4 128.6(6) . 2_575 ? C13_1 C48_1 C49_1 115.5(4) . . ? C50_1 C49_1 C48_1 112.2(4) . . ? O51_1 C50_1 N52_1 122.6(5) . . ? O51_1 C50_1 C49_1 121.8(4) . . ? N52_1 C50_1 C49_1 115.6(5) . . ? C17_1 C55_1 C56_1 115.0(3) . . ? C57_1 C56_1 C55_1 110.7(3) . . ? O58_1 C57_1 N59_1 122.7(4) . . ? O58_1 C57_1 C56_1 120.8(4) . . ? N59_1 C57_1 C56_1 116.4(3) . . ? C57_1 N59_1 C65_1 122.8(4) . . ? C61_1 C60_1 C18_1 115.3(3) . . ? O62_1 C61_1 N63_1 122.6(4) . . ? O62_1 C61_1 C60_1 120.2(3) . . ? N63_1 C61_1 C60_1 117.2(4) . . ? N59_1 C65_1 C66_1 113.0(3) . . ? OP3_1 C66_1 C65_1 106.7(3) . . ? OP3_1 C66_1 C67_1 107.7(3) . . ? C65_1 C66_1 C67_1 111.4(4) . . ? CB2_1 NB1_1 CB8_1 106.7(3) . . ? CB2_1 NB1_1 CR1_1 125.5(3) . . ? CB8_1 NB1_1 CR1_1 125.2(4) . . ? NB3_1 CB2_1 NB1_1 113.2(3) . . ? CB2_1 NB3_1 CB9_1 104.9(3) . . ? CB2_1 NB3_1 Co1_1 122.2(3) . . ? CB9_1 NB3_1 Co1_1 132.7(2) . . ? CB5_1 CB4_1 CB9_1 119.3(4) . . ? CB4_1 CB5_1 CB6_1 120.9(4) . . ? CB4_1 CB5_1 CB10_1 120.3(4) . . ? CB6_1 CB5_1 CB10_1 118.8(4) . . ? CB7_1 CB6_1 CB5_1 120.6(4) . . ? CB7_1 CB6_1 CB11_1 118.5(4) . . ? CB5_1 CB6_1 CB11_1 120.9(4) . . ? CB6_1 CB7_1 CB8_1 117.6(4) . . ? NB1_1 CB8_1 CB7_1 131.8(4) . . ? NB1_1 CB8_1 CB9_1 105.5(3) . . ? CB7_1 CB8_1 CB9_1 122.7(3) . . ? NB3_1 CB9_1 CB8_1 109.6(3) . . ? NB3_1 CB9_1 CB4_1 131.4(4) . . ? CB8_1 CB9_1 CB4_1 118.8(4) . . ? CB6_1 CB11_1 Cs1_4 110.8(3) . 2_575 ? OR6_1 CR1_1 NB1_1 107.9(4) . . ? OR6_1 CR1_1 CR2_1 106.4(3) . . ? NB1_1 CR1_1 CR2_1 112.1(3) . . ? OR7_1 CR2_1 CR1_1 108.6(3) . . ? OR7_1 CR2_1 CR3_1 110.6(3) . . ? CR1_1 CR2_1 CR3_1 99.6(3) . . ? OP2_1 CR3_1 CR4_1 111.7(3) . . ? OP2_1 CR3_1 CR2_1 111.3(3) . . ? CR4_1 CR3_1 CR2_1 102.4(3) . . ? OR6_1 CR4_1 CR5_1 107.7(4) . . ? OR6_1 CR4_1 CR3_1 105.1(3) . . ? CR5_1 CR4_1 CR3_1 114.4(4) . . ? OR8_1 CR5_1 OR8_1 100.5(10) . . ? OR8_1 CR5_1 CR4_1 114.0(8) . . ? OR8_1 CR5_1 CR4_1 115.2(6) . . ? CR1_1 OR6_1 CR4_1 110.0(3) . . ? OP5_1 P1_1 OP4_1 116.8(2) . . ? OP5_1 P1_1 OP3_1 106.5(2) . . ? OP4_1 P1_1 OP3_1 112.62(19) . . ? OP5_1 P1_1 OP2_1 110.81(19) . . ? OP4_1 P1_1 OP2_1 108.99(18) . . ? OP3_1 P1_1 OP2_1 99.78(16) . . ? CR3_1 OP2_1 P1_1 123.4(3) . . ? C66_1 OP3_1 P1_1 120.6(3) . . ? C71_2 S70_2 Co1_1 111.3(2) . . ? C71_2 S70_2 Cs1_4 80.1(2) . . ? Co1_1 S70_2 Cs1_4 168.23(6) . . ? C72_2 C71_2 C72_2 14.4(6) . . ? C72_2 C71_2 S70_2 124.2(6) . . ? C72_2 C71_2 S70_2 109.7(4) . . ? N80_2 C72_2 C73_2 108.2(6) . . ? N80_2 C72_2 C71_2 107.9(6) . . ? C73_2 C72_2 C71_2 109.8(6) . . ? O74_2 C73_2 N75_2 122.9(7) . . ? O74_2 C73_2 C72_2 118.8(6) . . ? N75_2 C73_2 C72_2 118.2(6) . . ? C73_2 N75_2 C76_2 122.5(7) . . ? N75_2 C76_2 C77_2 113.1(7) . . ? N75_2 C76_2 Cs1_4 105.8(5) . 3_466 ? C77_2 C76_2 Cs1_4 134.3(5) . 3_466 ? O78_2 C77_2 O79_2 124.6(10) . . ? O78_2 C77_2 C76_2 124.2(9) . . ? O79_2 C77_2 C76_2 111.0(8) . . ? C81_2 N80_2 C72_2 116.4(7) . . ? C81_2 N80_2 Cs1_4 108.9(5) . . ? C72_2 N80_2 Cs1_4 133.8(5) . . ? N80_2 C72_2 C73_2 128.5(15) . . ? N80_2 C72_2 C71_2 103.5(11) . . ? C73_2 C72_2 C71_2 100.1(10) . . ? O74_2 C73_2 N75_2 121.9(15) . . ? O74_2 C73_2 C72_2 133.9(14) . . ? N75_2 C73_2 C72_2 104.1(12) . . ? C73_2 N75_2 C76_2 112.8(18) . . ? N75_2 C76_2 C77_2 117.4(19) . . ? N75_2 C76_2 Cs1_4 90.6(15) . 3_466 ? C77_2 C76_2 Cs1_4 86.3(14) . 3_466 ? O78_2 C77_2 O79_2 126(3) . . ? O78_2 C77_2 C76_2 118(2) . . ? O79_2 C77_2 C76_2 116(3) . . ? C77_2 O78_2 Cs1_4 103.9(15) . 3_466 ? C81_2 N80_2 C72_2 132.2(15) . . ? C81_2 N80_2 Cs1_4 98.9(9) . . ? C72_2 N80_2 Cs1_4 128.2(9) . . ? O82_2 C81_2 N80_2 119.5(8) . . ? O82_2 C81_2 N80_2 110.7(10) . . ? N80_2 C81_2 N80_2 8.9(9) . . ? O82_2 C81_2 C83_2 124.5(7) . . ? N80_2 C81_2 C83_2 115.9(7) . . ? N80_2 C81_2 C83_2 124.8(10) . . ? O82_2 C81_2 Cs1_4 170.1(6) . . ? N80_2 C81_2 Cs1_4 51.2(4) . . ? N80_2 C81_2 Cs1_4 60.1(8) . . ? C83_2 C81_2 Cs1_4 64.8(5) . . ? C81_2 C83_2 C84_2 115.1(7) . . ? C81_2 C83_2 Cs1_4 93.1(5) . . ? C84_2 C83_2 Cs1_4 128.8(6) . . ? C85_2 C84_2 C83_2 125.8(8) . . ? C85_2 C84_2 C85_2 31.9(6) . . ? C83_2 C84_2 C85_2 105.6(8) . . ? N86_2 C85_2 C84_2 115.0(8) . . ? N86_2 C85_2 C87_2 115.1(10) . . ? C84_2 C85_2 C87_2 106.0(8) . . ? O88_2 C87_2 O89_2 126.1(13) . . ? O88_2 C87_2 C85_2 124.4(13) . . ? O89_2 C87_2 C85_2 109.4(12) . . ? N86_2 C85_2 C87_2 104.4(12) . . ? N86_2 C85_2 C84_2 112.4(9) . . ? C87_2 C85_2 C84_2 122.9(10) . . ? C85_2 N86_2 Cs1_4 122.2(9) . . ? O89_2 C87_2 O88_2 129.3(18) . . ? O89_2 C87_2 C85_2 122.5(17) . . ? O88_2 C87_2 C85_2 108.2(17) . . ? O89_2 C87_2 Cs1_4 106.3(12) . 3_466 ? O88_2 C87_2 Cs1_4 25.9(10) . 3_466 ? C85_2 C87_2 Cs1_4 128.8(11) . 3_466 ? C87_2 O88_2 Cs1_4 141.4(15) . 3_466 ? N29_1 O21_3 Cs1_4 109.2(15) . . ? O1_4 Cs1_4 O88_2 100(2) . 3_566 ? O1_4 Cs1_4 O21_3 38(2) . . ? O88_2 Cs1_4 O21_3 62.9(6) 3_566 . ? O1_4 Cs1_4 O13_3 149.0(19) . . ? O88_2 Cs1_4 O13_3 57.0(6) 3_566 . ? O21_3 Cs1_4 O13_3 115.0(4) . . ? O1_4 Cs1_4 N80_2 39.6(19) . . ? O88_2 Cs1_4 N80_2 126.9(4) 3_566 . ? O21_3 Cs1_4 N80_2 69.8(4) . . ? O13_3 Cs1_4 N80_2 134.7(2) . . ? O1_4 Cs1_4 N45_1 141.3(19) . 2_574 ? O88_2 Cs1_4 N45_1 106.2(4) 3_566 2_574 ? O21_3 Cs1_4 N45_1 154.2(4) . 2_574 ? O13_3 Cs1_4 N45_1 69.5(2) . 2_574 ? N80_2 Cs1_4 N45_1 126.7(2) . 2_574 ? O1_4 Cs1_4 N29_1 52(2) . . ? O88_2 Cs1_4 N29_1 49.7(5) 3_566 . ? O21_3 Cs1_4 N29_1 15.7(4) . . ? O13_3 Cs1_4 N29_1 99.3(2) . . ? N80_2 Cs1_4 N29_1 79.2(2) . . ? N45_1 Cs1_4 N29_1 152.7(2) 2_574 . ? O1_4 Cs1_4 N80_2 40.3(19) . . ? O88_2 Cs1_4 N80_2 126.4(6) 3_566 . ? O21_3 Cs1_4 N80_2 69.9(5) . . ? O13_3 Cs1_4 N80_2 133.6(3) . . ? N80_2 Cs1_4 N80_2 1.2(3) . . ? N45_1 Cs1_4 N80_2 127.1(4) 2_574 . ? N29_1 Cs1_4 N80_2 79.0(4) . . ? O1_4 Cs1_4 O78_2 60.1(19) . 3_566 ? O88_2 Cs1_4 O78_2 55.8(7) 3_566 3_566 ? O21_3 Cs1_4 O78_2 39.6(5) . 3_566 ? O13_3 Cs1_4 O78_2 110.4(5) . 3_566 ? N80_2 Cs1_4 O78_2 99.7(5) . 3_566 ? N45_1 Cs1_4 O78_2 114.7(4) 2_574 3_566 ? N29_1 Cs1_4 O78_2 44.3(4) . 3_566 ? N80_2 Cs1_4 O78_2 100.3(5) . 3_566 ? O1_4 Cs1_4 C83_2 27.0(19) . . ? O88_2 Cs1_4 C83_2 121.6(6) 3_566 . ? O21_3 Cs1_4 C83_2 62.1(4) . . ? O13_3 Cs1_4 C83_2 175.7(2) . . ? N80_2 Cs1_4 C83_2 42.0(2) . . ? N45_1 Cs1_4 C83_2 114.6(2) 2_574 . ? N29_1 Cs1_4 C83_2 77.6(2) . . ? N80_2 Cs1_4 C83_2 43.1(3) . . ? O78_2 Cs1_4 C83_2 69.6(5) 3_566 . ? O1_4 Cs1_4 CB11_1 108.4(19) . 2_574 ? O88_2 Cs1_4 CB11_1 134.4(6) 3_566 2_574 ? O21_3 Cs1_4 CB11_1 133.7(4) . 2_574 ? O13_3 Cs1_4 CB11_1 81.5(2) . 2_574 ? N80_2 Cs1_4 CB11_1 68.98(18) . 2_574 ? N45_1 Cs1_4 CB11_1 71.30(18) 2_574 2_574 ? N29_1 Cs1_4 CB11_1 133.3(2) . 2_574 ? N80_2 Cs1_4 CB11_1 68.5(3) . 2_574 ? O78_2 Cs1_4 CB11_1 167.8(5) 3_566 2_574 ? C83_2 Cs1_4 CB11_1 98.35(19) . 2_574 ? O1_4 Cs1_4 N86_2 74.8(19) . . ? O88_2 Cs1_4 N86_2 143.0(6) 3_566 . ? O21_3 Cs1_4 N86_2 106.6(4) . . ? O13_3 Cs1_4 N86_2 136.2(3) . . ? N80_2 Cs1_4 N86_2 72.2(3) . . ? N45_1 Cs1_4 N86_2 67.0(3) 2_574 . ? N29_1 Cs1_4 N86_2 122.2(3) . . ? N80_2 Cs1_4 N86_2 73.3(4) . . ? O78_2 Cs1_4 N86_2 92.7(4) 3_566 . ? C83_2 Cs1_4 N86_2 47.7(3) . . ? CB11_1 Cs1_4 N86_2 79.8(3) 2_574 . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 31.86 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.963 _refine_diff_density_min -1.108 _refine_diff_density_rms 0.089