data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H58 Co N4 S2' _chemical_formula_weight 597.85 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 9.8899(9) _cell_length_b 10.3026(10) _cell_length_c 10.4367(10) _cell_angle_alpha 106.082(2) _cell_angle_beta 99.487(2) _cell_angle_gamma 117.495(2) _cell_volume 851.26(14) _cell_formula_units_Z 1 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.166 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 325 _exptl_absorpt_coefficient_mu 0.650 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8289 _exptl_absorpt_correction_T_max 0.9378 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _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 4818 _diffrn_reflns_av_R_equivalents 0.0419 _diffrn_reflns_av_sigmaI/netI 0.0867 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3715 _reflns_number_gt 3176 _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^)+(0.0311P)^2^+0.0000P] 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 -0.022(19) _refine_ls_number_reflns 3715 _refine_ls_number_parameters 364 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0519 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.0914 _refine_ls_wR_factor_gt 0.0871 _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_restrained_S_all 0.935 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 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 Co 0.36184(6) 0.38315(7) 0.27576(6) 0.0258(2) Uani 1 1 d . . . S1 S 0.41653(16) 0.23796(17) 0.10703(14) 0.0314(4) Uani 1 1 d . . . S2 S 0.09653(15) 0.30864(17) 0.23032(14) 0.0315(4) Uani 1 1 d . . . C1 C 0.4945(6) 0.6263(7) 0.3184(6) 0.0238(13) Uani 1 1 d . . . C2 C 0.4565(6) 0.3754(7) 0.4654(6) 0.0235(13) Uani 1 1 d . . . N1 N 0.5872(5) 0.7084(5) 0.2507(4) 0.0239(10) Uani 1 1 d . . . N2 N 0.5097(5) 0.7432(5) 0.4308(5) 0.0256(11) Uani 1 1 d . . . N3 N 0.6184(5) 0.4417(5) 0.5322(5) 0.0244(11) Uani 1 1 d . . . N4 N 0.3862(5) 0.3079(5) 0.5500(4) 0.0256(11) Uani 1 1 d . . . C3 C 0.6567(6) 0.8725(7) 0.3210(6) 0.0312(14) Uani 1 1 d . . . C4 C 0.6089(6) 0.8963(7) 0.4351(6) 0.0297(13) Uani 1 1 d . . . C5 C 0.6033(7) 0.6243(7) 0.1211(6) 0.0320(14) Uani 1 1 d . . . C6 C 0.7757(7) 0.6559(8) 0.1501(7) 0.0494(18) Uani 1 1 d . . . H6A H 0.8088 0.6430 0.2372 0.074 Uiso 1 1 calc R . . H6B H 0.8512 0.7651 0.1613 0.074 Uiso 1 1 calc R . . H6C H 0.7768 0.5796 0.0702 0.074 Uiso 1 1 calc R . . C7 C 0.5532(8) 0.6655(9) -0.0022(6) 0.0487(19) Uani 1 1 d . . . H7A H 0.6307 0.7780 0.0196 0.073 Uiso 1 1 calc R . . H7B H 0.4444 0.6470 -0.0152 0.073 Uiso 1 1 calc R . . H7C H 0.5525 0.5976 -0.0895 0.073 Uiso 1 1 calc R . . C8 C 0.7636(7) 0.9974(7) 0.2751(6) 0.0415(16) Uani 1 1 d . . . H8A H 0.8241 1.1024 0.3549 0.062 Uiso 1 1 calc R . . H8B H 0.6964 0.9995 0.1963 0.062 Uiso 1 1 calc R . . H8C H 0.8400 0.9719 0.2442 0.062 Uiso 1 1 calc R . . C9 C 0.6487(8) 1.0483(8) 0.5425(7) 0.0500(17) Uani 1 1 d . . . H9A H 0.7254 1.1379 0.5243 0.075 Uiso 1 1 calc R . . H9B H 0.6978 1.0588 0.6373 0.075 Uiso 1 1 calc R . . H9C H 0.5493 1.0493 0.5373 0.075 Uiso 1 1 calc R . . C10 C 0.4196(7) 0.7043(8) 0.5298(6) 0.0338(14) Uani 1 1 d . . . C11 C 0.3016(8) 0.7621(9) 0.5266(8) 0.0524(19) Uani 1 1 d . . . H11A H 0.2257 0.7126 0.4294 0.079 Uiso 1 1 calc R . . H11B H 0.3628 0.8787 0.5587 0.079 Uiso 1 1 calc R . . H11C H 0.2409 0.7318 0.5895 0.079 Uiso 1 1 calc R . . C12 C 0.5317(7) 0.7665(8) 0.6798(6) 0.0497(18) Uani 1 1 d . . . H12A H 0.5981 0.8836 0.7194 0.075 Uiso 1 1 calc R . . H12B H 0.6025 0.7243 0.6779 0.075 Uiso 1 1 calc R . . H12C H 0.4668 0.7317 0.7388 0.075 Uiso 1 1 calc R . . C13 C 0.7422(7) 0.5200(7) 0.4684(6) 0.0320(14) Uani 1 1 d . . . C14 C 0.8620(7) 0.6957(7) 0.5620(7) 0.0489(18) Uani 1 1 d . . . H14A H 0.9328 0.7455 0.5122 0.073 Uiso 1 1 calc R . . H14B H 0.9278 0.7069 0.6503 0.073 Uiso 1 1 calc R . . H14C H 0.8028 0.7485 0.5842 0.073 Uiso 1 1 calc R . . C15 C 0.8196(7) 0.4259(8) 0.4245(7) 0.0424(16) Uani 1 1 d . . . H15A H 0.7347 0.3131 0.3677 0.064 Uiso 1 1 calc R . . H15B H 0.8896 0.4355 0.5094 0.064 Uiso 1 1 calc R . . H15C H 0.8847 0.4683 0.3681 0.064 Uiso 1 1 calc R . . C16 C 0.6472(6) 0.4150(7) 0.6550(5) 0.0274(13) Uani 1 1 d . . . C17 C 0.4998(6) 0.3294(7) 0.6657(5) 0.0282(13) Uani 1 1 d . . . C18 C 0.8089(6) 0.4721(7) 0.7529(6) 0.0389(15) Uani 1 1 d . . . H18A H 0.7949 0.4275 0.8248 0.058 Uiso 1 1 calc R . . H18B H 0.8715 0.5891 0.7996 0.058 Uiso 1 1 calc R . . H18C H 0.8669 0.4373 0.6989 0.058 Uiso 1 1 calc R . . C19 C 0.4644(7) 0.2666(8) 0.7776(6) 0.0374(15) Uani 1 1 d . . . H19A H 0.5662 0.3142 0.8548 0.056 Uiso 1 1 calc R . . H19B H 0.4116 0.1500 0.7360 0.056 Uiso 1 1 calc R . . H19C H 0.3925 0.2945 0.8151 0.056 Uiso 1 1 calc R . . C20 C 0.2068(6) 0.2272(8) 0.5182(6) 0.0334(14) Uani 1 1 d . . . C21 C 0.1695(7) 0.3313(8) 0.6225(7) 0.0477(18) Uani 1 1 d . . . H21A H 0.2118 0.4346 0.6149 0.072 Uiso 1 1 calc R . . H21B H 0.2210 0.3485 0.7194 0.072 Uiso 1 1 calc R . . H21C H 0.0518 0.2777 0.6003 0.072 Uiso 1 1 calc R . . C22 C 0.1320(7) 0.0581(8) 0.5132(7) 0.0489(19) Uani 1 1 d . . . H22A H 0.1682 0.0636 0.6089 0.073 Uiso 1 1 calc R . . H22B H 0.1666 -0.0005 0.4500 0.073 Uiso 1 1 calc R . . H22C H 0.0134 0.0027 0.4775 0.073 Uiso 1 1 calc R . . C23 C 0.3076(8) 0.0250(8) 0.0767(7) 0.0391(17) Uani 1 1 d . . . C24 C 0.3505(10) -0.0623(9) -0.0354(8) 0.067(2) Uani 1 1 d . . . H24A H 0.3102 -0.0586 -0.1258 0.101 Uiso 1 1 calc R . . H24B H 0.3004 -0.1739 -0.0469 0.101 Uiso 1 1 calc R . . H24C H 0.4686 -0.0109 -0.0060 0.101 Uiso 1 1 calc R . . C25 C 0.3585(11) 0.0071(9) 0.2143(8) 0.085(3) Uani 1 1 d . . . H25A H 0.3027 -0.1066 0.1966 0.127 Uiso 1 1 calc R . . H25B H 0.3292 0.0619 0.2867 0.127 Uiso 1 1 calc R . . H25C H 0.4761 0.0546 0.2477 0.127 Uiso 1 1 calc R . . C26 C 0.1249(9) -0.0497(9) 0.0264(11) 0.098(4) Uani 1 1 d . . . H26A H 0.0989 0.0215 0.0856 0.146 Uiso 1 1 calc R . . H26B H 0.0714 -0.1531 0.0339 0.146 Uiso 1 1 calc R . . H26C H 0.0867 -0.0655 -0.0727 0.146 Uiso 1 1 calc R . . C27 C 0.0194(7) 0.3327(9) 0.0713(7) 0.0413(18) Uani 1 1 d . . . C28 C 0.0920(10) 0.5111(11) 0.1085(11) 0.116(4) Uani 1 1 d . . . H28A H 0.0504 0.5258 0.0253 0.174 Uiso 1 1 calc R . . H28B H 0.2105 0.5666 0.1378 0.174 Uiso 1 1 calc R . . H28C H 0.0616 0.5552 0.1865 0.174 Uiso 1 1 calc R . . C29 C -0.1644(7) 0.2512(10) 0.0307(7) 0.059(2) Uani 1 1 d . . . H29A H -0.2138 0.1363 0.0056 0.089 Uiso 1 1 calc R . . H29B H -0.2069 0.2679 -0.0508 0.089 Uiso 1 1 calc R . . H29C H -0.1906 0.2969 0.1112 0.089 Uiso 1 1 calc R . . C30 C 0.0604(11) 0.2651(16) -0.0498(8) 0.115(5) Uani 1 1 d . . . H30A H 0.1784 0.3161 -0.0221 0.173 Uiso 1 1 calc R . . H30B H 0.0209 0.2847 -0.1304 0.173 Uiso 1 1 calc R . . H30C H 0.0091 0.1497 -0.0771 0.173 Uiso 1 1 calc R . . H20 H 0.164(13) 0.219(15) 0.424(12) 0.173 Uiso 1 1 d . . . H5 H 0.533(13) 0.516(15) 0.092(12) 0.173 Uiso 1 1 d . . . H13 H 0.670(12) 0.509(14) 0.378(11) 0.173 Uiso 1 1 d . . . H10 H 0.358(12) 0.563(14) 0.472(11) 0.173 Uiso 1 1 d . . . 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 0.0247(4) 0.0259(4) 0.0286(4) 0.0150(4) 0.0117(3) 0.0118(4) S1 0.0365(8) 0.0300(9) 0.0320(9) 0.0163(8) 0.0179(7) 0.0168(8) S2 0.0259(8) 0.0404(9) 0.0363(9) 0.0260(8) 0.0150(7) 0.0165(7) C1 0.024(3) 0.025(3) 0.024(3) 0.013(3) 0.008(3) 0.013(3) C2 0.025(3) 0.019(3) 0.029(3) 0.012(3) 0.013(3) 0.011(3) N1 0.027(2) 0.019(3) 0.025(3) 0.011(2) 0.011(2) 0.010(2) N2 0.030(3) 0.023(3) 0.026(3) 0.013(2) 0.013(2) 0.014(2) N3 0.024(2) 0.023(3) 0.028(3) 0.015(2) 0.010(2) 0.010(2) N4 0.023(2) 0.027(3) 0.025(3) 0.013(2) 0.010(2) 0.010(2) C3 0.025(3) 0.025(3) 0.037(3) 0.015(3) 0.008(3) 0.008(3) C4 0.026(3) 0.024(3) 0.031(3) 0.010(3) 0.009(3) 0.009(3) C5 0.038(3) 0.037(4) 0.029(3) 0.018(3) 0.017(3) 0.021(3) C6 0.049(4) 0.057(5) 0.053(4) 0.026(4) 0.033(4) 0.029(4) C7 0.068(5) 0.046(5) 0.031(4) 0.021(4) 0.017(3) 0.027(4) C8 0.046(4) 0.031(4) 0.051(4) 0.026(3) 0.024(3) 0.015(3) C9 0.056(4) 0.033(4) 0.053(4) 0.015(4) 0.021(3) 0.018(3) C10 0.043(3) 0.036(4) 0.036(4) 0.020(3) 0.026(3) 0.024(3) C11 0.046(4) 0.059(5) 0.065(5) 0.029(4) 0.030(4) 0.032(4) C12 0.061(4) 0.058(5) 0.036(4) 0.023(4) 0.022(3) 0.033(4) C13 0.027(3) 0.031(3) 0.041(4) 0.020(3) 0.017(3) 0.012(3) C14 0.033(3) 0.040(4) 0.067(5) 0.028(4) 0.021(3) 0.011(3) C15 0.036(3) 0.049(4) 0.048(4) 0.023(4) 0.024(3) 0.022(3) C16 0.031(3) 0.026(3) 0.024(3) 0.013(3) 0.008(3) 0.013(3) C17 0.036(3) 0.032(3) 0.024(3) 0.015(3) 0.011(3) 0.021(3) C18 0.041(3) 0.040(4) 0.031(3) 0.017(3) 0.006(3) 0.019(3) C19 0.046(4) 0.042(4) 0.032(3) 0.026(3) 0.017(3) 0.022(3) C20 0.024(3) 0.034(4) 0.040(4) 0.020(3) 0.013(3) 0.010(3) C21 0.041(4) 0.063(5) 0.057(4) 0.036(4) 0.032(3) 0.029(4) C22 0.037(4) 0.041(4) 0.058(5) 0.029(4) 0.009(3) 0.010(3) C23 0.048(4) 0.026(4) 0.041(4) 0.009(3) 0.020(3) 0.018(3) C24 0.101(6) 0.051(5) 0.075(6) 0.034(5) 0.052(5) 0.046(5) C25 0.140(8) 0.034(5) 0.064(5) 0.023(4) 0.029(5) 0.034(5) C26 0.061(5) 0.023(4) 0.157(10) -0.002(5) 0.045(6) 0.003(4) C27 0.027(3) 0.061(5) 0.042(4) 0.033(4) 0.010(3) 0.021(4) C28 0.075(6) 0.080(7) 0.144(9) 0.085(7) -0.024(6) 0.002(5) C29 0.043(4) 0.087(6) 0.054(5) 0.043(5) 0.013(4) 0.032(4) C30 0.115(8) 0.262(16) 0.058(6) 0.089(8) 0.053(6) 0.144(10) _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 C2 2.084(6) . ? Co1 C1 2.086(6) . ? Co1 S2 2.2863(14) . ? Co1 S1 2.2875(16) . ? S1 C23 1.843(7) . ? S2 C27 1.839(6) . ? C1 N2 1.357(7) . ? C1 N1 1.373(7) . ? C2 N4 1.358(7) . ? C2 N3 1.369(7) . ? N1 C3 1.394(7) . ? N1 C5 1.467(7) . ? N2 C4 1.403(7) . ? N2 C10 1.492(7) . ? N3 C16 1.395(7) . ? N3 C13 1.499(7) . ? N4 C17 1.395(6) . ? N4 C20 1.497(6) . ? C3 C4 1.353(7) . ? C3 C8 1.502(7) . ? C4 C9 1.476(8) . ? C5 C7 1.538(8) . ? C5 C6 1.539(8) . ? C10 C12 1.518(8) . ? C10 C11 1.536(9) . ? C13 C15 1.513(8) . ? C13 C14 1.515(8) . ? C16 C17 1.355(7) . ? C16 C18 1.486(7) . ? C17 C19 1.500(7) . ? C20 C21 1.523(9) . ? C20 C22 1.527(9) . ? C23 C24 1.513(10) . ? C23 C26 1.521(9) . ? C23 C25 1.531(10) . ? C27 C30 1.480(10) . ? C27 C29 1.526(8) . ? C27 C28 1.529(11) . ? 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 C2 Co1 C1 103.1(2) . . ? C2 Co1 S2 111.67(15) . . ? C1 Co1 S2 106.53(15) . . ? C2 Co1 S1 106.03(16) . . ? C1 Co1 S1 112.09(16) . . ? S2 Co1 S1 116.66(5) . . ? C23 S1 Co1 111.9(2) . . ? C27 S2 Co1 111.4(2) . . ? N2 C1 N1 103.7(5) . . ? N2 C1 Co1 124.6(4) . . ? N1 C1 Co1 131.7(4) . . ? N4 C2 N3 103.2(4) . . ? N4 C2 Co1 132.7(4) . . ? N3 C2 Co1 124.1(4) . . ? C1 N1 C3 111.0(5) . . ? C1 N1 C5 121.2(5) . . ? C3 N1 C5 127.8(5) . . ? C1 N2 C4 112.4(4) . . ? C1 N2 C10 121.2(5) . . ? C4 N2 C10 126.2(5) . . ? C2 N3 C16 112.0(4) . . ? C2 N3 C13 121.4(4) . . ? C16 N3 C13 126.4(4) . . ? C2 N4 C17 112.2(4) . . ? C2 N4 C20 120.9(4) . . ? C17 N4 C20 126.9(4) . . ? C4 C3 N1 107.6(5) . . ? C4 C3 C8 127.2(5) . . ? N1 C3 C8 125.2(5) . . ? C3 C4 N2 105.3(5) . . ? C3 C4 C9 128.7(5) . . ? N2 C4 C9 126.0(5) . . ? N1 C5 C7 111.8(5) . . ? N1 C5 C6 110.9(5) . . ? C7 C5 C6 112.0(5) . . ? N2 C10 C12 112.7(5) . . ? N2 C10 C11 110.8(5) . . ? C12 C10 C11 111.9(5) . . ? N3 C13 C15 111.3(5) . . ? N3 C13 C14 111.8(5) . . ? C15 C13 C14 114.4(5) . . ? C17 C16 N3 106.2(4) . . ? C17 C16 C18 128.1(5) . . ? N3 C16 C18 125.8(5) . . ? C16 C17 N4 106.4(4) . . ? C16 C17 C19 127.1(5) . . ? N4 C17 C19 126.5(5) . . ? N4 C20 C21 110.2(5) . . ? N4 C20 C22 111.5(5) . . ? C21 C20 C22 113.1(5) . . ? C24 C23 C26 109.1(6) . . ? C24 C23 C25 109.2(6) . . ? C26 C23 C25 108.7(7) . . ? C24 C23 S1 108.7(5) . . ? C26 C23 S1 111.2(5) . . ? C25 C23 S1 110.0(5) . . ? C30 C27 C29 109.9(7) . . ? C30 C27 C28 109.4(8) . . ? C29 C27 C28 108.0(6) . . ? C30 C27 S2 112.5(5) . . ? C29 C27 S2 108.4(4) . . ? C28 C27 S2 108.5(5) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.534 _refine_diff_density_min -0.246 _refine_diff_density_rms 0.058 #===END data_3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H84 Co4 P4 S4' _chemical_formula_weight 1004.76 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' 'P' 'P' 0.1023 0.0942 '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' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.057(3) _cell_length_b 12.7800(19) _cell_length_c 39.863(6) _cell_angle_alpha 90.00 _cell_angle_beta 92.948(3) _cell_angle_gamma 90.00 _cell_volume 9695(3) _cell_formula_units_Z 8 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.357 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4144 _exptl_absorpt_coefficient_mu 1.672 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.6339 _exptl_absorpt_correction_T_max 0.8506 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _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 33506 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_av_sigmaI/netI 0.0427 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 1.02 _diffrn_reflns_theta_max 25.01 _reflns_number_total 8560 _reflns_number_gt 6659 _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^)+(0.0875P)^2^+139.1854P] 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_number_reflns 8560 _refine_ls_number_parameters 730 _refine_ls_number_restraints 62 _refine_ls_R_factor_all 0.0919 _refine_ls_R_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.2109 _refine_ls_wR_factor_gt 0.1981 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 Co 0.26660(6) 0.91900(7) 0.09065(2) 0.0397(3) Uani 1 1 d . . . Co2 Co 0.27298(4) 0.92009(6) 0.156413(19) 0.0221(2) Uani 1 1 d . A . Co3 Co 0.33628(7) 0.77405(8) 0.12398(3) 0.0546(4) Uani 1 1 d . A . Co4 Co 0.20029(6) 0.77734(7) 0.12371(2) 0.0462(3) Uani 1 1 d . A . S1 S 0.17709(9) 0.94756(14) 0.12307(5) 0.0414(5) Uani 1 1 d . A . S2 S 0.36327(9) 0.94399(15) 0.12357(5) 0.0424(5) Uani 1 1 d . A . S3 S 0.2634(2) 0.74780(16) 0.07959(5) 0.0939(12) Uani 1 1 d . A . S4 S 0.27182(9) 0.74933(12) 0.16820(4) 0.0302(4) Uani 1 1 d . . . C1 C 0.2621(3) 1.1572(4) 0.04977(16) 0.0316(14) Uani 1 1 d D . . C2 C 0.1984(6) 1.1935(9) 0.0687(3) 0.092(4) Uani 1 1 d D A . C3 C 0.3299(5) 1.1907(8) 0.0689(3) 0.077(3) Uani 1 1 d D A . C10 C 0.2942(4) 1.1578(4) 0.19444(17) 0.0401(17) Uani 1 1 d D A . C11 C 0.2716(13) 1.2004(9) 0.1609(2) 0.217(13) Uani 1 1 d D . . C12 C 0.3212(9) 1.2317(8) 0.2220(2) 0.119(6) Uani 1 1 d D . . P1 P 0.2798(3) 1.0159(3) 0.04346(9) 0.0257(8) Uani 0.50 1 d PD A 1 C4 C 0.2197(11) 0.9755(12) 0.0089(4) 0.079(7) Uani 0.50 1 d PD A 1 C5 C 0.1972(11) 1.0562(12) -0.0184(4) 0.062(5) Uani 0.50 1 d PD A 1 C6 C 0.162(2) 0.891(3) 0.0112(12) 0.120(18) Uani 0.50 1 d PD A 1 C7 C 0.3297(13) 1.0040(15) 0.0065(5) 0.90(4) Uani 0.50 1 d PDU A 1 C8 C 0.3717(10) 0.9049(12) 0.0163(4) 0.051(4) Uani 0.50 1 d PDU A 1 C9 C 0.3825(11) 1.0898(14) -0.0022(4) 0.063(5) Uani 0.50 1 d PD A 1 P1' P 0.2404(3) 1.0176(3) 0.04429(9) 0.0272(8) Uani 0.50 1 d P A 2 C4' C 0.1472(8) 1.0131(13) 0.0286(4) 0.049(4) Uani 0.50 1 d P A 2 C5' C 0.1276(9) 1.0980(13) 0.0006(4) 0.052(4) Uani 0.50 1 d P A 2 C6' C 0.135(2) 0.913(2) 0.0186(8) 0.092(13) Uani 0.50 1 d P A 2 C7' C 0.2964(9) 0.9768(12) 0.0091(4) 0.085(9) Uani 0.50 1 d PD A 2 C8' C 0.3691(8) 1.0052(15) 0.0259(3) 0.051(4) Uani 0.50 1 d PD A 2 C9' C 0.3049(12) 1.0595(13) -0.0186(4) 0.068(6) Uani 0.50 1 d PD A 2 P2 P 0.28041(16) 1.01946(16) 0.20258(5) 0.0610(7) Uani 1 1 d D . . C13 C 0.2277(6) 0.9858(10) 0.2363(2) 0.031(3) Uani 0.50 1 d PD A 1 C14 C 0.1543(9) 1.020(3) 0.2231(8) 0.049(8) Uani 0.50 1 d PD A 1 C15 C 0.2459(8) 1.0319(13) 0.2710(3) 0.043(4) Uani 0.50 1 d PD A 1 C16 C 0.3320(8) 0.9920(9) 0.2390(3) 0.042(4) Uani 0.50 1 d PD A 1 C17 C 0.4061(9) 1.012(2) 0.2269(7) 0.053(8) Uani 0.50 1 d PD A 1 C18 C 0.3169(8) 0.8782(9) 0.2491(4) 0.041(3) Uani 0.50 1 d PD A 1 C13' C 0.1775(13) 1.043(2) 0.2200(6) 0.034(6) Uani 0.50 1 d P A 2 C14' C 0.1308(8) 0.9493(13) 0.2114(4) 0.040(3) Uani 0.50 1 d P A 2 C15' C 0.1814(9) 1.0712(14) 0.2572(4) 0.050(4) Uani 0.50 1 d P A 2 C16' C 0.3810(11) 0.9845(14) 0.2271(4) 0.026(4) Uani 0.50 1 d P A 2 C17' C 0.4404(8) 0.9975(12) 0.2036(3) 0.037(3) Uani 0.50 1 d P A 2 C18' C 0.3790(8) 0.8697(11) 0.2409(3) 0.036(3) Uani 0.50 1 d P A 2 P3 P 0.4512(2) 0.6953(2) 0.13114(9) 0.0256(7) Uani 0.50 1 d PD A 1 C19 C 0.5006(6) 0.6900(9) 0.0930(2) 0.036(3) Uani 0.50 1 d PD A 1 C20 C 0.4635(9) 0.6264(17) 0.0645(4) 0.042(5) Uani 0.50 1 d PD A 1 C21 C 0.5163(9) 0.8006(11) 0.0803(4) 0.045(4) Uani 0.50 1 d PD A 1 C22 C 0.4476(7) 0.5575(7) 0.1432(3) 0.037(3) Uani 0.50 1 d PD A 1 C23 C 0.3790(15) 0.505(3) 0.1298(8) 0.051(10) Uani 0.50 1 d PD A 1 C24 C 0.4501(8) 0.5366(12) 0.1814(3) 0.046(4) Uani 0.50 1 d PD A 1 C25 C 0.5154(5) 0.7628(10) 0.1590(3) 0.034(3) Uani 0.50 1 d PD A 1 C26 C 0.5907(6) 0.7183(11) 0.1604(3) 0.037(3) Uani 0.50 1 d PD A 1 C27 C 0.4907(8) 0.7780(12) 0.1950(3) 0.040(3) Uani 0.50 1 d PD A 1 P3' P 0.41523(18) 0.6594(3) 0.11609(8) 0.0249(7) Uani 0.50 1 d P A 2 C19' C 0.4460(9) 0.6612(16) 0.0718(4) 0.030(4) Uani 0.50 1 d P A 2 C20' C 0.4956(8) 0.5727(14) 0.0623(4) 0.041(4) Uani 0.50 1 d P A 2 C21' C 0.4836(9) 0.7687(14) 0.0664(4) 0.047(4) Uani 0.50 1 d P A 2 C22' C 0.3933(16) 0.520(3) 0.1218(8) 0.036(7) Uani 0.50 1 d P A 2 C23' C 0.3400(8) 0.4840(12) 0.0972(4) 0.046(4) Uani 0.50 1 d P A 2 C24' C 0.3733(10) 0.4988(13) 0.1583(4) 0.053(4) Uani 0.50 1 d P A 2 C25' C 0.4930(8) 0.6951(12) 0.1442(4) 0.038(3) Uani 0.50 1 d P A 2 C26' C 0.5534(10) 0.619(2) 0.1444(6) 0.087(8) Uani 0.50 1 d P A 2 C27' C 0.4715(9) 0.7198(15) 0.1798(4) 0.057(5) Uani 0.50 1 d P A 2 P4 P 0.12157(17) 0.6589(3) 0.12012(8) 0.0230(6) Uani 0.50 1 d PD A 1 C28 C 0.1494(8) 0.5259(8) 0.1284(4) 0.021(4) Uani 0.50 1 d PDU A 1 C29 C 0.1020(8) 0.4411(10) 0.1421(4) 0.045(4) Uani 0.50 1 d PD A 1 C30 C 0.1957(7) 0.4816(11) 0.1013(3) 0.038(3) Uani 0.50 1 d PDU A 1 C31 C 0.0789(7) 0.6497(10) 0.0785(3) 0.040(4) Uani 0.50 1 d PD A 1 C32 C 0.0502(7) 0.7546(10) 0.0644(4) 0.042(3) Uani 0.50 1 d PD A 1 C33 C 0.0205(7) 0.5670(11) 0.0729(4) 0.043(4) Uani 0.50 1 d PD A 1 C34 C 0.0543(5) 0.6796(9) 0.1505(2) 0.032(3) Uani 0.50 1 d PD A 1 C35 C 0.0126(10) 0.7818(12) 0.1439(5) 0.051(5) Uani 0.50 1 d PD A 1 C36 C 0.0879(7) 0.6780(12) 0.1865(3) 0.039(3) Uani 0.50 1 d PD A 1 P4' P 0.08709(18) 0.7016(3) 0.13064(8) 0.0244(7) Uani 0.50 1 d P A 2 C28' C 0.0905(7) 0.5578(10) 0.1395(3) 0.031(3) Uani 0.50 1 d P A 2 C29' C 0.1013(9) 0.5340(13) 0.1770(4) 0.049(4) Uani 0.50 1 d P A 2 C30' C 0.1613(15) 0.5081(18) 0.1234(8) 0.064(8) Uani 0.50 1 d P A 2 C31' C 0.0236(7) 0.7067(10) 0.0932(3) 0.033(3) Uani 0.50 1 d P A 2 C32' C 0.0078(9) 0.8193(13) 0.0835(4) 0.052(4) Uani 0.50 1 d P A 2 C33' C 0.0539(9) 0.6475(14) 0.0640(4) 0.041(4) Uani 0.50 1 d P A 2 C34' C 0.0340(9) 0.7679(11) 0.1619(4) 0.036(3) Uani 0.50 1 d P A 2 C35' C -0.0400(7) 0.7248(13) 0.1652(4) 0.044(4) Uani 0.50 1 d P A 2 C36' C 0.0744(9) 0.7751(13) 0.1974(4) 0.045(4) Uani 0.50 1 d P A 2 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 0.0811(8) 0.0186(5) 0.0189(4) 0.0020(3) -0.0017(4) -0.0010(4) Co2 0.0270(4) 0.0196(4) 0.0197(4) -0.0007(3) 0.0000(3) -0.0005(3) Co3 0.0992(9) 0.0300(6) 0.0377(6) 0.0141(4) 0.0346(6) 0.0317(6) Co4 0.0818(8) 0.0245(5) 0.0298(5) 0.0085(4) -0.0221(5) -0.0212(5) S1 0.0336(9) 0.0348(10) 0.0542(11) 0.0199(8) -0.0143(8) -0.0083(7) S2 0.0370(10) 0.0432(11) 0.0485(11) 0.0222(8) 0.0162(8) 0.0126(8) S3 0.243(4) 0.0185(10) 0.0204(10) -0.0019(7) 0.0100(15) -0.0053(15) S4 0.0454(9) 0.0221(8) 0.0231(8) 0.0031(6) 0.0006(6) 0.0018(7) C1 0.036(4) 0.024(3) 0.035(3) 0.006(3) 0.002(3) 0.001(3) C2 0.090(8) 0.077(7) 0.116(9) 0.062(7) 0.060(7) 0.044(6) C3 0.070(6) 0.060(6) 0.098(8) 0.043(6) -0.038(6) -0.030(5) C10 0.040(4) 0.023(3) 0.057(5) -0.005(3) 0.000(3) -0.005(3) C11 0.56(4) 0.052(7) 0.034(6) 0.008(5) -0.002(12) -0.113(14) C12 0.265(19) 0.045(6) 0.048(6) -0.019(5) 0.022(8) -0.065(9) P1 0.031(2) 0.0225(18) 0.0225(17) 0.0053(12) -0.0071(18) -0.0039(18) C4 0.098(16) 0.053(11) 0.079(13) 0.037(10) -0.058(12) -0.039(11) C5 0.105(15) 0.046(10) 0.031(8) 0.015(7) -0.034(9) -0.018(10) C6 0.19(4) 0.07(2) 0.10(3) 0.03(2) -0.03(3) -0.04(3) C7 0.90(4) 0.90(4) 0.90(4) 0.0000(11) 0.046(2) 0.0000(11) C8 0.093(9) 0.029(6) 0.030(6) 0.019(5) 0.004(6) -0.012(6) C9 0.097(15) 0.054(11) 0.042(9) 0.019(8) 0.031(9) -0.004(10) P1' 0.034(2) 0.0250(19) 0.0231(18) 0.0031(13) 0.0028(18) -0.0006(19) C4' 0.050(9) 0.054(10) 0.040(8) 0.019(7) -0.019(7) -0.012(8) C5' 0.066(11) 0.048(10) 0.040(9) 0.018(7) -0.021(8) 0.003(8) C6' 0.21(4) 0.035(12) 0.027(11) 0.004(8) -0.020(15) 0.034(17) C7' 0.14(2) 0.049(11) 0.071(13) 0.030(10) 0.076(15) 0.058(13) C8' 0.045(9) 0.086(13) 0.024(7) 0.018(8) 0.017(6) 0.009(8) C9' 0.113(16) 0.061(12) 0.032(8) 0.020(8) 0.034(9) 0.024(11) P2 0.131(2) 0.0317(11) 0.0220(9) -0.0092(8) 0.0181(11) -0.0354(12) C13 0.039(7) 0.028(7) 0.027(6) -0.004(5) 0.005(5) -0.005(6) C14 0.040(14) 0.052(18) 0.055(13) 0.009(12) 0.006(12) 0.012(13) C15 0.045(8) 0.060(10) 0.025(7) -0.014(7) 0.000(6) -0.001(7) C16 0.063(11) 0.031(8) 0.031(8) 0.003(6) -0.014(8) 0.011(7) C17 0.021(11) 0.054(15) 0.082(17) 0.013(12) -0.030(11) 0.003(9) C18 0.050(9) 0.034(8) 0.036(8) 0.006(6) -0.010(6) 0.001(7) C13' 0.046(12) 0.040(12) 0.016(8) -0.007(7) -0.001(9) 0.002(10) C14' 0.036(8) 0.038(8) 0.046(9) -0.012(7) 0.007(6) -0.013(7) C15' 0.054(10) 0.065(11) 0.031(8) -0.011(7) 0.011(7) 0.004(8) C16' 0.035(12) 0.029(9) 0.017(7) 0.000(6) 0.013(8) -0.001(8) C17' 0.039(8) 0.052(9) 0.023(7) 0.001(6) 0.011(6) -0.001(7) C18' 0.047(9) 0.030(7) 0.029(7) 0.004(5) -0.006(6) 0.006(6) P3 0.0250(19) 0.0222(17) 0.0293(17) -0.0036(14) -0.0015(17) 0.0035(15) C19 0.042(8) 0.042(8) 0.025(7) -0.005(6) 0.002(6) -0.001(6) C20 0.009(9) 0.079(17) 0.037(11) -0.009(9) 0.001(7) 0.018(9) C21 0.050(10) 0.046(10) 0.040(9) 0.013(7) 0.005(8) -0.014(8) C22 0.040(8) 0.023(7) 0.048(8) 0.003(6) -0.005(6) 0.006(6) C23 0.07(2) 0.022(12) 0.05(2) 0.011(13) -0.015(17) -0.008(12) C24 0.054(9) 0.040(9) 0.045(9) 0.013(7) 0.010(7) 0.011(7) C25 0.016(6) 0.037(8) 0.048(8) -0.007(7) -0.004(6) 0.003(6) C26 0.031(7) 0.044(8) 0.035(7) -0.004(6) -0.003(6) 0.003(6) C27 0.048(9) 0.043(9) 0.029(7) -0.012(7) -0.005(6) 0.003(7) P3' 0.0252(17) 0.0216(16) 0.0276(17) -0.0021(13) -0.0015(14) 0.0003(14) C19' 0.021(9) 0.047(11) 0.024(8) 0.005(7) 0.018(6) 0.013(7) C20' 0.014(7) 0.054(10) 0.054(10) -0.010(7) 0.009(6) 0.014(7) C21' 0.045(10) 0.051(10) 0.045(10) 0.011(8) 0.018(8) -0.007(8) C22' 0.059(12) 0.010(12) 0.039(13) 0.006(9) 0.020(10) 0.005(8) C23' 0.046(9) 0.034(8) 0.057(10) -0.010(7) 0.000(7) -0.006(7) C24' 0.079(12) 0.039(9) 0.042(10) 0.014(7) 0.011(8) -0.007(8) C25' 0.025(7) 0.048(9) 0.039(8) -0.010(7) -0.016(7) -0.006(7) C26' 0.049(11) 0.120(18) 0.089(15) -0.045(13) -0.028(10) 0.060(12) C27' 0.055(10) 0.077(13) 0.038(9) -0.032(9) -0.018(8) 0.032(9) P4 0.0218(16) 0.0231(16) 0.0240(16) 0.0005(13) 0.0013(13) -0.0018(14) C28 0.010(7) 0.016(7) 0.036(7) 0.007(5) 0.002(6) 0.009(5) C29 0.053(9) 0.023(7) 0.059(10) 0.006(7) 0.001(7) -0.009(6) C30 0.039(6) 0.037(6) 0.040(6) -0.010(5) 0.005(5) 0.001(5) C31 0.036(10) 0.041(9) 0.042(10) -0.004(8) -0.011(7) 0.002(7) C32 0.039(8) 0.051(9) 0.034(8) 0.012(7) -0.012(6) -0.002(7) C33 0.040(8) 0.043(9) 0.045(8) -0.005(7) -0.015(6) -0.008(7) C34 0.028(7) 0.033(7) 0.035(7) 0.002(6) 0.014(6) 0.005(6) C35 0.065(12) 0.047(11) 0.042(10) 0.010(8) 0.007(9) 0.021(8) C36 0.043(8) 0.047(9) 0.027(7) -0.003(6) 0.008(6) -0.003(7) P4' 0.0224(16) 0.0250(17) 0.0257(17) -0.0018(14) 0.0008(14) -0.0008(15) C28' 0.037(7) 0.023(6) 0.033(7) 0.001(5) -0.001(6) -0.003(6) C29' 0.066(10) 0.049(9) 0.031(8) 0.015(7) -0.006(7) -0.003(8) C30' 0.051(13) 0.024(9) 0.12(2) 0.013(11) 0.050(12) 0.030(9) C31' 0.039(7) 0.029(7) 0.031(7) -0.002(5) -0.013(6) 0.004(6) C32' 0.055(10) 0.049(10) 0.051(10) 0.012(8) -0.016(8) 0.005(8) C33' 0.037(10) 0.046(10) 0.042(10) -0.008(8) 0.007(7) -0.004(8) C34' 0.048(10) 0.022(7) 0.039(9) -0.006(7) 0.019(7) -0.008(6) C35' 0.017(6) 0.057(10) 0.058(9) -0.010(7) 0.012(6) -0.004(6) C36' 0.056(9) 0.051(10) 0.028(7) -0.007(6) 0.002(6) -0.005(7) _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 S1 2.223(2) . ? Co1 S2 2.229(2) . ? Co1 S3 2.232(2) . ? Co1 P1' 2.271(4) . ? Co1 P1 2.277(4) . ? Co1 Co3 2.6036(14) . ? Co1 Co4 2.6044(14) . ? Co1 Co2 2.6182(12) . ? Co2 S1 2.2314(18) . ? Co2 S4 2.2327(17) . ? Co2 P2 2.235(2) . ? Co2 S2 2.2358(19) . ? Co2 Co4 2.6003(12) . ? Co2 Co3 2.6022(12) . ? Co3 P3' 2.135(3) . ? Co3 S3 2.218(3) . ? Co3 S4 2.2226(19) . ? Co3 S2 2.232(2) . ? Co3 P3 2.414(4) . ? Co3 Co4 2.5915(19) . ? Co4 P4 2.131(3) . ? Co4 S4 2.2099(18) . ? Co4 S3 2.214(3) . ? Co4 S1 2.220(2) . ? Co4 P4' 2.393(4) . ? C1 C3 1.528(8) . ? C1 C2 1.533(8) . ? C1 P1' 1.841(7) . ? C1 P1 1.856(6) . ? C10 C11 1.488(9) . ? C10 C12 1.519(8) . ? C10 P2 1.818(6) . ? P1 C7 1.801(11) . ? P1 C4 1.822(9) . ? C4 C6 1.541(10) . ? C4 C5 1.545(9) . ? C7 C8 1.537(11) . ? C7 C9 1.540(11) . ? P1' C4' 1.853(16) . ? P1' C7' 1.881(16) . ? C4' C6' 1.36(3) . ? C4' C5' 1.588(19) . ? C7' C9' 1.541(10) . ? C7' C8' 1.550(10) . ? P2 C16 1.747(8) . ? P2 C13 1.771(8) . ? P2 C13' 2.14(2) . ? P2 C16' 2.15(2) . ? C13 C15 1.527(9) . ? C13 C14 1.533(10) . ? C13 C16 1.987(19) . ? C16 C17 1.536(10) . ? C16 C18 1.540(9) . ? C13' C14' 1.52(3) . ? C13' C15' 1.52(3) . ? C16' C17' 1.52(2) . ? C16' C18' 1.57(2) . ? P3 C25 1.825(8) . ? P3 C22 1.828(8) . ? P3 C19 1.829(8) . ? C19 C21 1.536(9) . ? C19 C20 1.538(10) . ? C22 C23 1.540(10) . ? C22 C24 1.544(9) . ? C25 C26 1.543(9) . ? C25 C27 1.544(9) . ? P3' C22' 1.85(3) . ? P3' C25' 1.869(16) . ? P3' C19' 1.887(16) . ? C19' C20' 1.54(2) . ? C19' C21' 1.57(3) . ? C22' C23' 1.45(3) . ? C22' C24' 1.55(3) . ? C25' C26' 1.50(2) . ? C25' C27' 1.53(2) . ? P4 C28 1.806(9) . ? P4 C31 1.813(9) . ? P4 C34 1.827(8) . ? C28 C29 1.531(10) . ? C28 C30 1.537(10) . ? C31 C33 1.542(9) . ? C31 C32 1.543(9) . ? C34 C36 1.541(9) . ? C34 C35 1.545(9) . ? P4' C34' 1.852(15) . ? P4' C28' 1.872(13) . ? P4' C31' 1.875(12) . ? C28' C29' 1.532(18) . ? C28' C30' 1.65(3) . ? C31' C32' 1.52(2) . ? C31' C33' 1.52(2) . ? C34' C35' 1.52(2) . ? C34' C36' 1.58(2) . ? 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 S1 Co1 S2 105.65(7) . . ? S1 Co1 S3 105.18(11) . . ? S2 Co1 S3 105.66(11) . . ? S1 Co1 P1' 103.82(13) . . ? S2 Co1 P1' 122.68(13) . . ? S3 Co1 P1' 112.38(12) . . ? S1 Co1 P1 120.79(13) . . ? S2 Co1 P1 106.58(12) . . ? S3 Co1 P1 111.90(11) . . ? P1' Co1 P1 19.08(10) . . ? S1 Co1 Co3 101.93(6) . . ? S2 Co1 Co3 54.35(6) . . ? S3 Co1 Co3 53.93(9) . . ? P1' Co1 Co3 153.52(12) . . ? P1 Co1 Co3 137.17(13) . . ? S1 Co1 Co4 54.06(6) . . ? S2 Co1 Co4 102.09(6) . . ? S3 Co1 Co4 53.81(8) . . ? P1' Co1 Co4 134.87(13) . . ? P1 Co1 Co4 150.84(11) . . ? Co3 Co1 Co4 59.68(4) . . ? S1 Co1 Co2 54.15(5) . . ? S2 Co1 Co2 54.22(5) . . ? S3 Co1 Co2 101.67(6) . . ? P1' Co1 Co2 143.97(11) . . ? P1 Co1 Co2 145.38(10) . . ? Co3 Co1 Co2 59.78(3) . . ? Co4 Co1 Co2 59.72(3) . . ? S1 Co2 S4 105.22(7) . . ? S1 Co2 P2 114.61(10) . . ? S4 Co2 P2 112.52(7) . . ? S1 Co2 S2 105.13(8) . . ? S4 Co2 S2 105.85(7) . . ? P2 Co2 S2 112.74(9) . . ? S1 Co2 Co4 54.05(6) . . ? S4 Co2 Co4 53.77(5) . . ? P2 Co2 Co4 145.21(8) . . ? S2 Co2 Co4 102.03(7) . . ? S1 Co2 Co3 101.73(7) . . ? S4 Co2 Co3 54.08(5) . . ? P2 Co2 Co3 143.66(9) . . ? S2 Co2 Co3 54.32(6) . . ? Co4 Co2 Co3 59.75(5) . . ? S1 Co2 Co1 53.84(6) . . ? S4 Co2 Co1 101.84(5) . . ? P2 Co2 Co1 145.63(7) . . ? S2 Co2 Co1 53.98(6) . . ? Co4 Co2 Co1 59.88(3) . . ? Co3 Co2 Co1 59.83(4) . . ? P3' Co3 S3 101.29(13) . . ? P3' Co3 S4 116.23(10) . . ? S3 Co3 S4 105.22(11) . . ? P3' Co3 S2 120.14(12) . . ? S3 Co3 S2 106.05(8) . . ? S4 Co3 S2 106.31(7) . . ? P3' Co3 P3 24.40(12) . . ? S3 Co3 P3 123.95(13) . . ? S4 Co3 P3 112.47(10) . . ? S2 Co3 P3 101.44(11) . . ? P3' Co3 Co4 136.29(11) . . ? S3 Co3 Co4 54.14(10) . . ? S4 Co3 Co4 54.00(5) . . ? S2 Co3 Co4 102.41(6) . . ? P3 Co3 Co4 155.29(10) . . ? P3' Co3 Co2 156.02(11) . . ? S3 Co3 Co2 102.57(9) . . ? S4 Co3 Co2 54.44(5) . . ? S2 Co3 Co2 54.44(5) . . ? P3 Co3 Co2 132.94(11) . . ? Co4 Co3 Co2 60.09(4) . . ? P3' Co3 Co1 139.28(10) . . ? S3 Co3 Co1 54.45(6) . . ? S4 Co3 Co1 102.57(6) . . ? S2 Co3 Co1 54.24(6) . . ? P3 Co3 Co1 142.44(9) . . ? Co4 Co3 Co1 60.17(4) . . ? Co2 Co3 Co1 60.39(3) . . ? P4 Co4 S4 109.99(10) . . ? P4 Co4 S3 103.59(13) . . ? S4 Co4 S3 105.78(11) . . ? P4 Co4 S1 123.81(12) . . ? S4 Co4 S1 106.39(7) . . ? S3 Co4 S1 105.91(8) . . ? P4 Co4 P4' 23.78(11) . . ? S4 Co4 P4' 111.37(10) . . ? S3 Co4 P4' 123.56(13) . . ? S1 Co4 P4' 102.55(11) . . ? P4 Co4 Co3 133.57(11) . . ? S4 Co4 Co3 54.45(6) . . ? S3 Co4 Co3 54.28(10) . . ? S1 Co4 Co3 102.38(6) . . ? P4' Co4 Co3 154.18(10) . . ? P4 Co4 Co2 152.52(11) . . ? S4 Co4 Co2 54.58(5) . . ? S3 Co4 Co2 102.74(9) . . ? S1 Co4 Co2 54.46(5) . . ? P4' Co4 Co2 133.31(10) . . ? Co3 Co4 Co2 60.16(4) . . ? P4 Co4 Co1 144.90(9) . . ? S4 Co4 Co1 102.91(6) . . ? S3 Co4 Co1 54.47(6) . . ? S1 Co4 Co1 54.16(6) . . ? P4' Co4 Co1 143.43(9) . . ? Co3 Co4 Co1 60.14(4) . . ? Co2 Co4 Co1 60.40(3) . . ? Co4 S1 Co1 71.78(7) . . ? Co4 S1 Co2 71.49(6) . . ? Co1 S1 Co2 72.00(6) . . ? Co1 S2 Co3 71.41(8) . . ? Co1 S2 Co2 71.80(6) . . ? Co3 S2 Co2 71.24(6) . . ? Co4 S3 Co3 71.58(7) . . ? Co4 S3 Co1 71.72(8) . . ? Co3 S3 Co1 71.62(8) . . ? Co4 S4 Co3 71.56(7) . . ? Co4 S4 Co2 71.65(5) . . ? Co3 S4 Co2 71.47(6) . . ? C3 C1 C2 109.9(8) . . ? C3 C1 P1' 120.7(5) . . ? C2 C1 P1' 100.0(6) . . ? C3 C1 P1 100.7(5) . . ? C2 C1 P1 121.0(6) . . ? P1' C1 P1 23.52(14) . . ? C11 C10 C12 119.6(7) . . ? C11 C10 P2 118.6(6) . . ? C12 C10 P2 121.5(6) . . ? C7 P1 C4 72.2(13) . . ? C7 P1 C1 107.5(7) . . ? C4 P1 C1 105.5(7) . . ? C7 P1 Co1 135.7(6) . . ? C4 P1 Co1 112.3(5) . . ? C1 P1 Co1 112.9(3) . . ? C6 C4 C5 110(2) . . ? C6 C4 P1 125(2) . . ? C5 C4 P1 119.0(9) . . ? C8 C7 C9 107.9(16) . . ? C8 C7 P1 98.7(12) . . ? C9 C7 P1 120.2(15) . . ? C1 P1' C4' 106.0(6) . . ? C1 P1' C7' 103.0(5) . . ? C4' P1' C7' 108.1(8) . . ? C1 P1' Co1 113.7(3) . . ? C4' P1' Co1 115.1(5) . . ? C7' P1' Co1 110.1(5) . . ? C6' C4' C5' 113.9(18) . . ? C6' C4' P1' 106(2) . . ? C5' C4' P1' 113.8(11) . . ? C9' C7' C8' 91.4(13) . . ? C9' C7' P1' 115.4(11) . . ? C8' C7' P1' 98.1(10) . . ? C16 P2 C13 68.8(7) . . ? C16 P2 C10 105.3(4) . . ? C13 P2 C10 117.6(5) . . ? C16 P2 C13' 104.2(8) . . ? C13 P2 C13' 38.9(8) . . ? C10 P2 C13' 93.6(7) . . ? C16 P2 C16' 29.6(7) . . ? C13 P2 C16' 97.5(6) . . ? C10 P2 C16' 98.6(5) . . ? C13' P2 C16' 133.9(7) . . ? C16 P2 Co2 125.4(5) . . ? C13 P2 Co2 118.2(4) . . ? C10 P2 Co2 114.1(2) . . ? C13' P2 Co2 109.2(7) . . ? C16' P2 Co2 105.9(4) . . ? C15 C13 C14 111.2(17) . . ? C15 C13 P2 118.8(9) . . ? C14 C13 P2 102.3(12) . . ? C15 C13 C16 75.8(8) . . ? C14 C13 C16 154.2(13) . . ? P2 C13 C16 55.0(4) . . ? C17 C16 C18 115.3(14) . . ? C17 C16 P2 101.1(10) . . ? C18 C16 P2 107.5(8) . . ? C17 C16 C13 157.3(10) . . ? C18 C16 C13 77.1(9) . . ? P2 C16 C13 56.2(4) . . ? C14' C13' C15' 113.8(17) . . ? C14' C13' P2 110.4(16) . . ? C15' C13' P2 110.5(14) . . ? C17' C16' C18' 110.6(14) . . ? C17' C16' P2 111.8(11) . . ? C18' C16' P2 108.4(11) . . ? C25 P3 C22 109.2(6) . . ? C25 P3 C19 99.6(5) . . ? C22 P3 C19 102.2(6) . . ? C25 P3 Co3 116.8(4) . . ? C22 P3 Co3 112.7(5) . . ? C19 P3 Co3 114.8(4) . . ? C21 C19 C20 109.5(13) . . ? C21 C19 P3 110.9(9) . . ? C20 C19 P3 113.4(10) . . ? C23 C22 C24 104.4(15) . . ? C23 C22 P3 111.8(17) . . ? C24 C22 P3 115.2(9) . . ? C26 C25 C27 109.9(10) . . ? C26 C25 P3 116.2(8) . . ? C27 C25 P3 113.4(8) . . ? C22' P3' C25' 109.7(11) . . ? C22' P3' C19' 102.1(12) . . ? C25' P3' C19' 106.5(7) . . ? C22' P3' Co3 118.6(11) . . ? C25' P3' Co3 106.7(5) . . ? C19' P3' Co3 112.6(6) . . ? C20' C19' C21' 108.5(13) . . ? C20' C19' P3' 116.6(13) . . ? C21' C19' P3' 107.8(12) . . ? C23' C22' C24' 112(2) . . ? C23' C22' P3' 112(2) . . ? C24' C22' P3' 111(2) . . ? C26' C25' C27' 111.9(14) . . ? C26' C25' P3' 115.3(12) . . ? C27' C25' P3' 111.4(11) . . ? C28 P4 C31 102.7(7) . . ? C28 P4 C34 103.0(6) . . ? C31 P4 C34 108.5(6) . . ? C28 P4 Co4 117.2(5) . . ? C31 P4 Co4 112.9(4) . . ? C34 P4 Co4 111.6(4) . . ? C29 C28 C30 111.1(11) . . ? C29 C28 P4 123.9(10) . . ? C30 C28 P4 113.2(9) . . ? C33 C31 C32 107.7(11) . . ? C33 C31 P4 117.6(9) . . ? C32 C31 P4 114.2(9) . . ? C36 C34 C35 110.7(12) . . ? C36 C34 P4 110.0(8) . . ? C35 C34 P4 112.5(9) . . ? C34' P4' C28' 109.7(7) . . ? C34' P4' C31' 99.7(8) . . ? C28' P4' C31' 101.4(6) . . ? C34' P4' Co4 114.8(5) . . ? C28' P4' Co4 113.3(4) . . ? C31' P4' Co4 116.3(5) . . ? C29' C28' C30' 103.4(15) . . ? C29' C28' P4' 112.3(10) . . ? C30' C28' P4' 109.1(11) . . ? C32' C31' C33' 110.8(13) . . ? C32' C31' P4' 110.3(9) . . ? C33' C31' P4' 109.6(10) . . ? C35' C34' C36' 110.9(13) . . ? C35' C34' P4' 115.5(10) . . ? C36' C34' P4' 111.8(12) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.720 _refine_diff_density_min -1.683 _refine_diff_density_rms 0.131 # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.000 0.104 0.750 27.2 -1.1 2 0.000 0.115 0.250 16.8 -0.8 3 0.500 0.396 0.250 26.4 -1.0 4 0.500 0.385 0.750 15.6 -1.0 5 0.500 0.616 0.750 25.2 -1.0 6 0.500 0.627 0.250 14.4 -0.7 7 1.000 0.884 0.250 23.9 -1.0 8 0.000 0.873 0.750 13.6 -0.9 _platon_squeeze_details ; ; #===END data_4(BF4) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H84 B Co4 F4 P4 S4' _chemical_formula_weight 1091.68 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M I-42m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' 'x, -y, -z' '-y, -x, z' '-x, y, -z' 'y, x, z' 'x+1/2, y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 12.4418(11) _cell_length_b 12.4418(11) _cell_length_c 16.575(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2565.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1146 _exptl_absorpt_coefficient_mu 1.597 _exptl_absorpt_correction_type none _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 0.71073 _diffrn_radiation_type MoK\a _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 7306 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_sigmaI/netI 0.0330 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 25.01 _reflns_number_total 1222 _reflns_number_gt 1201 _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^)+(0.0399P)^2^+1.6883P] 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 -0.05(2) _refine_ls_number_reflns 1222 _refine_ls_number_parameters 112 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0260 _refine_ls_R_factor_gt 0.0255 _refine_ls_wR_factor_ref 0.0677 _refine_ls_wR_factor_gt 0.0672 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Co 0.07407(3) 0.07407(3) 0.05582(3) 0.03573(16) Uani 1 2 d S . . S1 S 0.09958(5) -0.09958(5) 0.07453(6) 0.0435(2) Uani 1 2 d S . . P1 P 0.17754(6) 0.17754(6) 0.13629(6) 0.0484(3) Uani 1 2 d S . . C1 C 0.1493(3) 0.1493(3) 0.2447(3) 0.0578(12) Uani 1 2 d S A . H1 H 0.1713 0.0746 0.2532 0.069 Uiso 0.50 1 calc PR . . C2 C 0.2158(3) 0.2158(3) 0.3054(3) 0.0763(16) Uani 1 2 d S . . H2A H 0.1958 0.1962 0.3593 0.114 Uiso 1 2 calc SR A . H2B H 0.2020 0.2909 0.2971 0.114 Uiso 0.50 1 calc PR . . H2C H 0.2909 0.2016 0.2974 0.114 Uiso 0.50 1 calc PR . . C3 C 0.0334(8) 0.1536(14) 0.2684(5) 0.151(7) Uani 0.50 1 d P . . H3A H 0.0266 0.1377 0.3249 0.226 Uiso 0.50 1 calc PR A . H3B H -0.0064 0.1018 0.2377 0.226 Uiso 0.50 1 calc PR . . H3C H 0.0055 0.2243 0.2580 0.226 Uiso 0.50 1 calc PR . . C4 C 0.3136(7) 0.1680(8) 0.1219(6) 0.069(3) Uani 0.604(9) 1 d PD A 1 H4A H 0.3475 0.2206 0.1578 0.082 Uiso 0.604(9) 1 calc PR A 1 C5 C 0.3557(8) 0.0555(9) 0.1468(8) 0.118(5) Uani 0.604(9) 1 d PD A 1 H5A H 0.4317 0.0517 0.1370 0.178 Uiso 0.604(9) 1 calc PR A 1 H5B H 0.3197 0.0013 0.1156 0.178 Uiso 0.604(9) 1 calc PR A 1 H5C H 0.3419 0.0439 0.2031 0.178 Uiso 0.604(9) 1 calc PR A 1 C6 C 0.3515(8) 0.1918(14) 0.0378(5) 0.151(7) Uani 0.604(9) 1 d PD A 1 H6A H 0.4275 0.1795 0.0344 0.226 Uiso 0.604(9) 1 calc PR A 1 H6B H 0.3363 0.2655 0.0249 0.226 Uiso 0.604(9) 1 calc PR A 1 H6C H 0.3149 0.1457 0.0004 0.226 Uiso 0.604(9) 1 calc PR A 1 C4' C 0.3388(11) 0.1242(14) 0.1307(12) 0.098(8) Uani 0.396(9) 1 d PD A 2 H4'A H 0.3503 0.0671 0.1706 0.118 Uiso 0.396(9) 1 calc PR A 2 C5' C 0.3576(12) 0.081(3) 0.0471(15) 0.28(3) Uani 0.396(9) 1 d PD A 2 H5'A H 0.4334 0.0722 0.0383 0.415 Uiso 0.396(9) 1 calc PR A 2 H5'B H 0.3288 0.1298 0.0081 0.415 Uiso 0.396(9) 1 calc PR A 2 H5'C H 0.3227 0.0122 0.0418 0.415 Uiso 0.396(9) 1 calc PR A 2 C6' C 0.4108(7) 0.2208(12) 0.1507(7) 0.107(6) Uani 0.396(9) 1 d PD A 2 H6'A H 0.4844 0.2026 0.1402 0.160 Uiso 0.396(9) 1 calc PR A 2 H6'B H 0.4025 0.2394 0.2065 0.160 Uiso 0.396(9) 1 calc PR A 2 H6'C H 0.3904 0.2809 0.1177 0.160 Uiso 0.396(9) 1 calc PR A 2 B1 B 0.0000 0.0000 0.5000 0.070(3) Uani 1 8 d SD . . F1 F 0.0597(9) 0.0597(9) 0.4516(12) 0.167(6) Uani 0.50 2 d SPD . . F1' F -0.0052(19) 0.0914(12) 0.4570(12) 0.154(9) Uani 0.25 1 d PD . . 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 0.03828(19) 0.03828(19) 0.0306(2) -0.00331(13) -0.00331(13) -0.0066(2) S1 0.0469(3) 0.0469(3) 0.0367(4) 0.0018(3) -0.0018(3) 0.0114(4) P1 0.0560(4) 0.0560(4) 0.0333(5) -0.0044(3) -0.0044(3) -0.0234(5) C1 0.0698(19) 0.0698(19) 0.034(2) -0.0055(13) -0.0055(13) -0.017(2) C2 0.092(2) 0.092(2) 0.045(3) -0.0163(18) -0.0163(18) -0.014(3) C3 0.088(7) 0.33(2) 0.037(4) -0.002(7) 0.011(4) -0.070(10) C4 0.026(5) 0.112(7) 0.068(4) -0.018(5) -0.005(4) -0.018(5) C5 0.041(4) 0.158(11) 0.157(10) -0.053(9) -0.017(5) 0.036(6) C6 0.095(6) 0.275(18) 0.083(6) -0.056(8) 0.048(5) -0.084(9) C4' 0.014(7) 0.16(2) 0.122(15) -0.053(16) -0.002(7) 0.019(9) C5' 0.044(7) 0.43(5) 0.36(4) -0.30(4) -0.001(12) 0.009(14) C6' 0.036(5) 0.190(15) 0.094(8) -0.047(8) -0.002(5) -0.052(7) B1 0.091(6) 0.091(6) 0.028(5) 0.000 0.000 0.000 F1 0.159(8) 0.159(8) 0.185(15) 0.070(8) 0.070(8) -0.023(11) F1' 0.130(13) 0.103(11) 0.23(3) 0.047(13) 0.021(18) 0.012(12) _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 S1 2.2056(8) 3 ? Co1 S1 2.2056(8) . ? Co1 S1 2.2066(11) 4 ? Co1 P1 2.2570(11) . ? Co1 Co1 2.6065(9) 3 ? Co1 Co1 2.6116(8) 4 ? Co1 Co1 2.6116(8) 2 ? S1 Co1 2.2056(8) 3 ? S1 Co1 2.2066(11) 2 ? P1 C4 1.713(8) . ? P1 C4 1.713(8) 8 ? P1 C1 1.864(4) . ? P1 C4' 2.115(14) . ? P1 C4' 2.115(14) 8 ? C1 C3 1.497(11) . ? C1 C2 1.542(7) . ? C4 C6 1.501(9) . ? C4 C5 1.550(9) . ? C4' C5' 1.506(10) . ? C4' C6' 1.535(10) . ? B1 F1 1.321(8) 3 ? B1 F1 1.321(8) . ? B1 F1 1.321(8) 2_556 ? B1 F1 1.321(8) 4_556 ? B1 F1' 1.343(9) 6 ? B1 F1' 1.343(9) 3 ? B1 F1' 1.343(9) 4_556 ? B1 F1' 1.343(9) 5_556 ? B1 F1' 1.343(9) . ? B1 F1' 1.343(9) 8 ? B1 F1' 1.343(9) 7_556 ? B1 F1' 1.343(9) 2_556 ? F1 F1' 0.90(2) 8 ? F1 F1' 0.90(2) . ? F1 F1' 1.706(18) 7_556 ? F1 F1' 1.706(18) 2_556 ? F1' F1' 1.43(4) 7_556 ? F1' F1' 1.52(5) 6 ? F1' F1' 1.70(3) 8 ? F1' F1 1.706(18) 4_556 ? 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 S1 Co1 S1 105.20(4) 3 . ? S1 Co1 S1 104.94(3) 3 4 ? S1 Co1 S1 104.94(3) . 4 ? S1 Co1 P1 113.18(3) 3 . ? S1 Co1 P1 113.18(3) . . ? S1 Co1 P1 114.49(4) 4 . ? S1 Co1 Co1 53.780(17) 3 3 ? S1 Co1 Co1 53.780(17) . 3 ? S1 Co1 Co1 101.74(3) 4 3 ? P1 Co1 Co1 143.77(3) . 3 ? S1 Co1 Co1 53.72(3) 3 4 ? S1 Co1 Co1 101.61(2) . 4 ? S1 Co1 Co1 53.69(2) 4 4 ? P1 Co1 Co1 145.211(15) . 4 ? Co1 Co1 Co1 60.065(10) 3 4 ? S1 Co1 Co1 101.61(2) 3 2 ? S1 Co1 Co1 53.72(3) . 2 ? S1 Co1 Co1 53.69(2) 4 2 ? P1 Co1 Co1 145.211(15) . 2 ? Co1 Co1 Co1 60.065(10) 3 2 ? Co1 Co1 Co1 59.87(2) 4 2 ? Co1 S1 Co1 72.44(3) 3 . ? Co1 S1 Co1 72.59(3) 3 2 ? Co1 S1 Co1 72.59(3) . 2 ? C4 P1 C4 96.8(7) . 8 ? C4 P1 C1 107.9(3) . . ? C4 P1 C1 107.9(3) 8 . ? C4 P1 C4' 15.3(6) . . ? C4 P1 C4' 111.7(6) 8 . ? C1 P1 C4' 99.3(6) . . ? C4 P1 C4' 111.7(6) . 8 ? C4 P1 C4' 15.3(6) 8 8 ? C1 P1 C4' 99.3(6) . 8 ? C4' P1 C4' 126.4(9) . 8 ? C4 P1 Co1 116.2(4) . . ? C4 P1 Co1 116.2(4) 8 . ? C1 P1 Co1 110.78(16) . . ? C4' P1 Co1 109.7(4) . . ? C4' P1 Co1 109.7(4) 8 . ? C3 C1 C2 109.0(5) . . ? C3 C1 P1 115.3(4) . . ? C2 C1 P1 115.2(4) . . ? C6 C4 C5 108.6(12) . . ? C6 C4 P1 115.2(7) . . ? C5 C4 P1 111.1(8) . . ? C5' C4' C6' 112.9(15) . . ? C5' C4' P1 107.5(11) . . ? C6' C4' P1 107.3(9) . . ? F1 B1 F1 105(2) 3 . ? F1 B1 F1 111.6(11) 3 2_556 ? F1 B1 F1 111.6(11) . 2_556 ? F1 B1 F1 111.6(11) 3 4_556 ? F1 B1 F1 111.6(11) . 4_556 ? F1 B1 F1 105(2) 2_556 4_556 ? F1 B1 F1' 39.6(9) 3 6 ? F1 B1 F1' 97.2(9) . 6 ? F1 B1 F1' 145.6(11) 2_556 6 ? F1 B1 F1' 79.6(9) 4_556 6 ? F1 B1 F1' 39.6(9) 3 3 ? F1 B1 F1' 97.2(9) . 3 ? F1 B1 F1' 79.6(9) 2_556 3 ? F1 B1 F1' 145.6(11) 4_556 3 ? F1' B1 F1' 78.5(18) 6 3 ? F1 B1 F1' 79.6(9) 3 4_556 ? F1 B1 F1' 145.6(11) . 4_556 ? F1 B1 F1' 97.2(9) 2_556 4_556 ? F1 B1 F1' 39.6(9) 4_556 4_556 ? F1' B1 F1' 64(2) 6 4_556 ? F1' B1 F1' 106.3(9) 3 4_556 ? F1 B1 F1' 79.6(9) 3 5_556 ? F1 B1 F1' 145.6(11) . 5_556 ? F1 B1 F1' 39.6(9) 2_556 5_556 ? F1 B1 F1' 97.2(9) 4_556 5_556 ? F1' B1 F1' 106.3(9) 6 5_556 ? F1' B1 F1' 64(2) 3 5_556 ? F1' B1 F1' 69(2) 4_556 5_556 ? F1 B1 F1' 97.2(9) 3 . ? F1 B1 F1' 39.6(9) . . ? F1 B1 F1' 145.6(11) 2_556 . ? F1 B1 F1' 79.6(9) 4_556 . ? F1' B1 F1' 69(2) 6 . ? F1' B1 F1' 116(2) 3 . ? F1' B1 F1' 106.3(9) 4_556 . ? F1' B1 F1' 174(2) 5_556 . ? F1 B1 F1' 97.2(9) 3 8 ? F1 B1 F1' 39.6(9) . 8 ? F1 B1 F1' 79.6(9) 2_556 8 ? F1 B1 F1' 145.6(11) 4_556 8 ? F1' B1 F1' 116(2) 6 8 ? F1' B1 F1' 69(2) 3 8 ? F1' B1 F1' 174(2) 4_556 8 ? F1' B1 F1' 106.3(9) 5_556 8 ? F1' B1 F1' 78.5(18) . 8 ? F1 B1 F1' 145.6(11) 3 7_556 ? F1 B1 F1' 79.6(9) . 7_556 ? F1 B1 F1' 97.2(9) 2_556 7_556 ? F1 B1 F1' 39.6(9) 4_556 7_556 ? F1' B1 F1' 106.3(9) 6 7_556 ? F1' B1 F1' 174(2) 3 7_556 ? F1' B1 F1' 78.5(17) 4_556 7_556 ? F1' B1 F1' 116(2) 5_556 7_556 ? F1' B1 F1' 64(2) . 7_556 ? F1' B1 F1' 106.3(9) 8 7_556 ? F1 B1 F1' 145.6(11) 3 2_556 ? F1 B1 F1' 79.6(9) . 2_556 ? F1 B1 F1' 39.6(9) 2_556 2_556 ? F1 B1 F1' 97.2(9) 4_556 2_556 ? F1' B1 F1' 174(2) 6 2_556 ? F1' B1 F1' 106.3(9) 3 2_556 ? F1' B1 F1' 116(2) 4_556 2_556 ? F1' B1 F1' 78.5(17) 5_556 2_556 ? F1' B1 F1' 106.3(9) . 2_556 ? F1' B1 F1' 64(2) 8 2_556 ? F1' B1 F1' 69(2) 7_556 2_556 ? F1' F1 F1' 140(3) 8 . ? F1' F1 B1 71.5(9) 8 . ? F1' F1 B1 71.5(9) . . ? F1' F1 F1' 107.0(15) 8 7_556 ? F1' F1 F1' 57(3) . 7_556 ? B1 F1 F1' 50.8(6) . 7_556 ? F1' F1 F1' 57(3) 8 2_556 ? F1' F1 F1' 107.0(15) . 2_556 ? B1 F1 F1' 50.8(6) . 2_556 ? F1' F1 F1' 52.8(15) 7_556 2_556 ? F1 F1' B1 68.9(9) . . ? F1 F1' F1' 91(3) . 7_556 ? B1 F1' F1' 57.8(10) . 7_556 ? F1 F1' F1' 109(2) . 6 ? B1 F1' F1' 55.7(12) . 6 ? F1' F1' F1' 93.7(13) 7_556 6 ? F1 F1' F1' 19.8(14) . 8 ? B1 F1' F1' 50.7(9) . 8 ? F1' F1' F1' 86.3(13) 7_556 8 ? F1' F1' F1' 90.000(4) 6 8 ? F1 F1' F1 110.0(14) . 4_556 ? B1 F1' F1 49.6(6) . 4_556 ? F1' F1' F1 32.0(11) 7_556 4_556 ? F1' F1' F1 63.6(7) 6 4_556 ? F1' F1' F1 96.7(8) 8 4_556 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.259 _refine_diff_density_min -0.175 _refine_diff_density_rms 0.045 #===END data_5(105K) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H80 Co4 N8 S4' _chemical_formula_weight 1085.12 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 14.321(3) _cell_length_b 20.380(5) _cell_length_c 18.726(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.093(4) _cell_angle_gamma 90.00 _cell_volume 5434(2) _cell_formula_units_Z 4 _cell_measurement_temperature 105(2) _cell_measurement_reflns_used 959 _cell_measurement_theta_min 2.96 _cell_measurement_theta_max 27.70 _exptl_crystal_description BLOCK _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2288 _exptl_absorpt_coefficient_mu 1.390 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.6806 _exptl_absorpt_correction_T_max 0.7685 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 105(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CC' _diffrn_measurement_method '\w, 0.3 deg' _diffrn_detector_area_resol_mean 836.6 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1 _diffrn_reflns_number 14994 _diffrn_reflns_av_R_equivalents 0.0167 _diffrn_reflns_av_sigmaI/netI 0.0325 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 25.01 _reflns_number_total 7598 _reflns_number_gt 7438 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0266P)^2^+0.0000P] 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 -0.014(6) _refine_ls_number_reflns 7598 _refine_ls_number_parameters 597 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0205 _refine_ls_R_factor_gt 0.0200 _refine_ls_wR_factor_ref 0.0492 _refine_ls_wR_factor_gt 0.0489 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 Co 0.65745(2) 0.207025(15) 0.146725(16) 0.01869(7) Uani 1 1 d . . . Co2 Co 0.66623(2) 0.336966(14) 0.114322(15) 0.01793(7) Uani 1 1 d . . . Co3 Co 0.51273(2) 0.285636(14) 0.166731(16) 0.01844(7) Uani 1 1 d . . . Co4 Co 0.55095(2) 0.256620(14) 0.033278(16) 0.01869(7) Uani 1 1 d . . . S1 S 0.65879(4) 0.29271(3) 0.22381(3) 0.01992(12) Uani 1 1 d . . . S2 S 0.70841(4) 0.25153(3) 0.04760(3) 0.01992(12) Uani 1 1 d . . . S3 S 0.50510(4) 0.18592(3) 0.11532(3) 0.02073(12) Uani 1 1 d . . . S4 S 0.51406(4) 0.35692(3) 0.07547(3) 0.02048(12) Uani 1 1 d . . . C1 C 0.71790(17) 0.12548(11) 0.18736(12) 0.0219(5) Uani 1 1 d . . . C2 C 0.75626(16) 0.41224(11) 0.12364(12) 0.0203(5) Uani 1 1 d . . . C3 C 0.40175(17) 0.29702(11) 0.21954(12) 0.0209(5) Uani 1 1 d . . . C4 C 0.50670(17) 0.24530(11) -0.06976(13) 0.0213(5) Uani 1 1 d . . . N1 N 0.71319(14) 0.10138(10) 0.25474(10) 0.0241(4) Uani 1 1 d . . . N2 N 0.77017(14) 0.08071(9) 0.15558(10) 0.0216(4) Uani 1 1 d . . . N3 N 0.75177(14) 0.46344(9) 0.17024(10) 0.0211(4) Uani 1 1 d . . . N4 N 0.83980(14) 0.42082(9) 0.09665(10) 0.0215(4) Uani 1 1 d . . . N5 N 0.31033(14) 0.29690(9) 0.19025(10) 0.0220(4) Uani 1 1 d . . . N6 N 0.39592(14) 0.30907(9) 0.29135(10) 0.0220(4) Uani 1 1 d . . . N7 N 0.46633(14) 0.19199(10) -0.10483(11) 0.0219(4) Uani 1 1 d . . . N8 N 0.50747(15) 0.29178(9) -0.12147(10) 0.0229(4) Uani 1 1 d . . . C5 C 0.78691(18) 0.08614(12) 0.07904(12) 0.0241(5) Uani 1 1 d . . . H5 H 0.764(2) 0.1304(15) 0.0646(15) 0.038(8) Uiso 1 1 d . . . C6 C 0.7275(2) 0.03690(16) 0.03373(15) 0.0481(8) Uani 1 1 d . . . H6A H 0.7541 -0.0061 0.0412 0.072 Uiso 1 1 calc R . . H6B H 0.7261 0.0485 -0.0161 0.072 Uiso 1 1 calc R . . H6C H 0.6648 0.0371 0.0474 0.072 Uiso 1 1 calc R . . C7 C 0.8892(2) 0.08522(19) 0.06784(16) 0.0517(9) Uani 1 1 d . . . H7A H 0.9229 0.1151 0.1008 0.078 Uiso 1 1 calc R . . H7B H 0.8965 0.0983 0.0195 0.078 Uiso 1 1 calc R . . H7C H 0.9136 0.0417 0.0760 0.078 Uiso 1 1 calc R . . C8 C 0.79824(18) 0.02891(11) 0.20255(13) 0.0251(5) Uani 1 1 d . . . C9 C 0.76266(18) 0.04259(12) 0.26474(13) 0.0255(5) Uani 1 1 d . . . C10 C 0.8567(2) -0.02845(13) 0.18583(14) 0.0331(6) Uani 1 1 d . . . H10A H 0.9215 -0.0156 0.1893 0.050 Uiso 1 1 calc R . . H10B H 0.8372 -0.0436 0.1380 0.050 Uiso 1 1 calc R . . H10C H 0.8490 -0.0631 0.2194 0.050 Uiso 1 1 calc R . . C11 C 0.7708(2) 0.00223(13) 0.33220(15) 0.0366(6) Uani 1 1 d . . . H11A H 0.7124 -0.0198 0.3363 0.055 Uiso 1 1 calc R . . H11B H 0.7853 0.0303 0.3730 0.055 Uiso 1 1 calc R . . H11C H 0.8199 -0.0296 0.3304 0.055 Uiso 1 1 calc R . . C12 C 0.6631(2) 0.13656(14) 0.30816(14) 0.0313(6) Uani 1 1 d . . . H12 H 0.6297(17) 0.1693(12) 0.2807(13) 0.015(6) Uiso 1 1 d . . . C13 C 0.7315(2) 0.17240(15) 0.36272(14) 0.0404(7) Uani 1 1 d . . . H13A H 0.7672 0.1409 0.3925 0.061 Uiso 1 1 calc R . . H13B H 0.6970 0.2000 0.3921 0.061 Uiso 1 1 calc R . . H13C H 0.7733 0.1988 0.3379 0.061 Uiso 1 1 calc R . . C14 C 0.5931(2) 0.09315(16) 0.34181(17) 0.0473(8) Uani 1 1 d . . . H14A H 0.5602 0.0662 0.3054 0.071 Uiso 1 1 calc R . . H14B H 0.5490 0.1202 0.3635 0.071 Uiso 1 1 calc R . . H14C H 0.6260 0.0657 0.3778 0.071 Uiso 1 1 calc R . . C15 C 0.83239(17) 0.50247(12) 0.17269(12) 0.0239(5) Uani 1 1 d . . . C16 C 0.88791(17) 0.47599(12) 0.12682(13) 0.0249(5) Uani 1 1 d . . . C17 C 0.98357(18) 0.49753(13) 0.11200(15) 0.0331(6) Uani 1 1 d . . . H17A H 0.9970 0.5398 0.1334 0.050 Uiso 1 1 calc R . . H17B H 0.9860 0.5004 0.0611 0.050 Uiso 1 1 calc R . . H17C H 1.0293 0.4663 0.1320 0.050 Uiso 1 1 calc R . . C18 C 0.85372(19) 0.56120(13) 0.22123(14) 0.0321(6) Uani 1 1 d . . . H18A H 0.8740 0.5464 0.2690 0.048 Uiso 1 1 calc R . . H18B H 0.7982 0.5875 0.2218 0.048 Uiso 1 1 calc R . . H18C H 0.9025 0.5869 0.2036 0.048 Uiso 1 1 calc R . . C19 C 0.66666(17) 0.47635(12) 0.20576(13) 0.0259(5) Uani 1 1 d . . . H19 H 0.6209(17) 0.4362(12) 0.1925(13) 0.018(6) Uiso 1 1 d . . . C20 C 0.6875(2) 0.47587(13) 0.28727(13) 0.0315(6) Uani 1 1 d . . . H20A H 0.7103 0.4333 0.3028 0.047 Uiso 1 1 calc R . . H20B H 0.6311 0.4856 0.3087 0.047 Uiso 1 1 calc R . . H20C H 0.7343 0.5083 0.3017 0.047 Uiso 1 1 calc R . . C21 C 0.61648(19) 0.53809(13) 0.17548(15) 0.0349(6) Uani 1 1 d . . . H21A H 0.6572 0.5753 0.1843 0.052 Uiso 1 1 calc R . . H21B H 0.5604 0.5447 0.1984 0.052 Uiso 1 1 calc R . . H21C H 0.6004 0.5330 0.1247 0.052 Uiso 1 1 calc R . . C22 C 0.87012(18) 0.37731(12) 0.04028(13) 0.0261(5) Uani 1 1 d . . . H22 H 0.8129(19) 0.3471(13) 0.0312(14) 0.032(7) Uiso 1 1 d . . . C23 C 0.9573(3) 0.33923(17) 0.06599(18) 0.0550(9) Uani 1 1 d . . . H23A H 1.0098 0.3687 0.0732 0.082 Uiso 1 1 calc R . . H23B H 0.9691 0.3070 0.0307 0.082 Uiso 1 1 calc R . . H23C H 0.9486 0.3178 0.1104 0.082 Uiso 1 1 calc R . . C24 C 0.8767(3) 0.41314(15) -0.02940(15) 0.0447(8) Uani 1 1 d . . . H24A H 0.8216 0.4397 -0.0404 0.067 Uiso 1 1 calc R . . H24B H 0.8812 0.3819 -0.0673 0.067 Uiso 1 1 calc R . . H24C H 0.9314 0.4407 -0.0250 0.067 Uiso 1 1 calc R . . C25 C 0.28407(19) 0.27916(13) 0.11408(13) 0.0278(6) Uani 1 1 d . . . H25 H 0.345(2) 0.2704(13) 0.0978(15) 0.031(7) Uiso 1 1 d . . . C26 C 0.2320(3) 0.21429(15) 0.10750(17) 0.0477(8) Uani 1 1 d . . . H26A H 0.2689 0.1811 0.1336 0.072 Uiso 1 1 calc R . . H26B H 0.2212 0.2020 0.0578 0.072 Uiso 1 1 calc R . . H26C H 0.1728 0.2187 0.1269 0.072 Uiso 1 1 calc R . . C27 C 0.2340(2) 0.33445(16) 0.07109(15) 0.0462(8) Uani 1 1 d . . . H27A H 0.1771 0.3453 0.0914 0.069 Uiso 1 1 calc R . . H27B H 0.2190 0.3207 0.0222 0.069 Uiso 1 1 calc R . . H27C H 0.2740 0.3723 0.0725 0.069 Uiso 1 1 calc R . . C28 C 0.24970(18) 0.30959(12) 0.24236(13) 0.0261(5) Uani 1 1 d . . . C29 C 0.14477(19) 0.31686(16) 0.22733(16) 0.0401(7) Uani 1 1 d . . . H29A H 0.1170 0.3165 0.2718 0.060 Uiso 1 1 calc R . . H29B H 0.1200 0.2811 0.1978 0.060 Uiso 1 1 calc R . . H29C H 0.1304 0.3576 0.2028 0.060 Uiso 1 1 calc R . . C30 C 0.27138(19) 0.32810(13) 0.37813(13) 0.0303(6) Uani 1 1 d . . . H30A H 0.2064 0.3407 0.3730 0.046 Uiso 1 1 calc R . . H30B H 0.3084 0.3625 0.4019 0.046 Uiso 1 1 calc R . . H30C H 0.2791 0.2886 0.4061 0.046 Uiso 1 1 calc R . . C31 C 0.30293(18) 0.31625(11) 0.30524(13) 0.0248(5) Uani 1 1 d . . . C32 C 0.48131(19) 0.31484(14) 0.34273(13) 0.0287(6) Uani 1 1 d . . . H32 H 0.5289(18) 0.3013(11) 0.3197(13) 0.015(6) Uiso 1 1 d . . . C33 C 0.4810(2) 0.26771(15) 0.40563(15) 0.0408(7) Uani 1 1 d . . . H33A H 0.4391 0.2837 0.4384 0.061 Uiso 1 1 calc R . . H33B H 0.5433 0.2644 0.4300 0.061 Uiso 1 1 calc R . . H33C H 0.4606 0.2252 0.3883 0.061 Uiso 1 1 calc R . . C34 C 0.5001(2) 0.38516(14) 0.36654(15) 0.0396(7) Uani 1 1 d . . . H34A H 0.4979 0.4131 0.3251 0.059 Uiso 1 1 calc R . . H34B H 0.5610 0.3880 0.3932 0.059 Uiso 1 1 calc R . . H34C H 0.4531 0.3989 0.3964 0.059 Uiso 1 1 calc R . . C35 C 0.44012(17) 0.20557(13) -0.17727(13) 0.0260(5) Uani 1 1 d . . . C36 C 0.46573(18) 0.26862(13) -0.18804(13) 0.0284(6) Uani 1 1 d . . . C37 C 0.56051(19) 0.35380(13) -0.10793(14) 0.0290(6) Uani 1 1 d . . . H37 H 0.5762(19) 0.3481(13) -0.0550(15) 0.029(7) Uiso 1 1 d . . . C38 C 0.4991(2) 0.41449(13) -0.11928(17) 0.0423(7) Uani 1 1 d . . . H38A H 0.4832 0.4215 -0.1698 0.064 Uiso 1 1 calc R . . H38B H 0.5326 0.4519 -0.0987 0.064 Uiso 1 1 calc R . . H38C H 0.4428 0.4084 -0.0965 0.064 Uiso 1 1 calc R . . C39 C 0.6471(2) 0.35387(14) -0.14748(16) 0.0391(7) Uani 1 1 d . . . H39A H 0.6812 0.3137 -0.1378 0.059 Uiso 1 1 calc R . . H39B H 0.6864 0.3903 -0.1316 0.059 Uiso 1 1 calc R . . H39C H 0.6289 0.3576 -0.1981 0.059 Uiso 1 1 calc R . . C40 C 0.4499(2) 0.30877(15) -0.25546(14) 0.0407(7) Uani 1 1 d . . . H40A H 0.4150 0.2834 -0.2924 0.061 Uiso 1 1 calc R . . H40B H 0.5093 0.3210 -0.2708 0.061 Uiso 1 1 calc R . . H40C H 0.4151 0.3476 -0.2463 0.061 Uiso 1 1 calc R . . C41 C 0.39493(19) 0.15849(14) -0.23140(14) 0.0339(6) Uani 1 1 d . . . H41A H 0.3672 0.1823 -0.2726 0.051 Uiso 1 1 calc R . . H41B H 0.3471 0.1342 -0.2107 0.051 Uiso 1 1 calc R . . H41C H 0.4414 0.1287 -0.2458 0.051 Uiso 1 1 calc R . . C42 C 0.4543(2) 0.12913(13) -0.06646(15) 0.0302(6) Uani 1 1 d . . . H42 H 0.4912(19) 0.1357(13) -0.0184(15) 0.029(7) Uiso 1 1 d . . . C43 C 0.4955(2) 0.07143(13) -0.10357(16) 0.0428(7) Uani 1 1 d . . . H43A H 0.4551 0.0603 -0.1461 0.064 Uiso 1 1 calc R . . H43B H 0.5009 0.0344 -0.0717 0.064 Uiso 1 1 calc R . . H43C H 0.5565 0.0830 -0.1165 0.064 Uiso 1 1 calc R . . C44 C 0.3530(2) 0.11983(17) -0.05252(16) 0.0472(8) Uani 1 1 d . . . H44A H 0.3328 0.1571 -0.0268 0.071 Uiso 1 1 calc R . . H44B H 0.3476 0.0809 -0.0245 0.071 Uiso 1 1 calc R . . H44C H 0.3144 0.1156 -0.0974 0.071 Uiso 1 1 calc R . . 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 0.02086(16) 0.01739(15) 0.01814(15) 0.00159(11) 0.00356(13) 0.00098(12) Co2 0.01880(16) 0.01712(15) 0.01808(15) -0.00050(12) 0.00288(12) -0.00097(12) Co3 0.01857(16) 0.01873(16) 0.01849(15) 0.00008(12) 0.00415(13) -0.00029(12) Co4 0.02189(17) 0.01733(15) 0.01676(15) 0.00022(12) 0.00160(13) -0.00170(13) S1 0.0210(3) 0.0218(3) 0.0169(3) -0.0005(2) 0.0018(2) -0.0005(2) S2 0.0227(3) 0.0175(3) 0.0205(3) 0.0000(2) 0.0064(2) -0.0001(2) S3 0.0227(3) 0.0187(3) 0.0212(3) 0.0003(2) 0.0045(2) -0.0038(2) S4 0.0206(3) 0.0196(3) 0.0213(3) 0.0014(2) 0.0023(2) 0.0015(2) C1 0.0227(12) 0.0226(12) 0.0206(11) 0.0017(9) 0.0036(10) -0.0005(10) C2 0.0202(12) 0.0177(12) 0.0229(12) 0.0015(9) 0.0015(10) 0.0020(9) C3 0.0228(13) 0.0205(12) 0.0195(12) 0.0028(9) 0.0018(10) -0.0005(9) C4 0.0206(12) 0.0223(12) 0.0210(12) 0.0011(9) 0.0024(10) -0.0010(9) N1 0.0274(11) 0.0233(11) 0.0224(10) 0.0062(8) 0.0065(9) 0.0029(9) N2 0.0250(11) 0.0183(10) 0.0217(10) 0.0029(8) 0.0037(9) 0.0029(8) N3 0.0208(10) 0.0193(10) 0.0234(9) -0.0016(8) 0.0036(8) 0.0008(8) N4 0.0250(11) 0.0191(10) 0.0211(10) -0.0012(8) 0.0052(9) -0.0005(8) N5 0.0180(10) 0.0258(11) 0.0230(10) -0.0006(8) 0.0060(9) -0.0014(8) N6 0.0248(11) 0.0223(10) 0.0195(10) 0.0012(8) 0.0046(9) 0.0014(8) N7 0.0203(10) 0.0229(10) 0.0223(10) -0.0025(8) 0.0006(8) -0.0036(8) N8 0.0276(11) 0.0231(11) 0.0178(10) 0.0011(8) 0.0010(9) 0.0020(8) C5 0.0315(14) 0.0235(13) 0.0174(11) -0.0004(9) 0.0024(10) 0.0036(11) C6 0.066(2) 0.0509(19) 0.0259(14) -0.0037(13) -0.0002(15) -0.0208(16) C7 0.0394(18) 0.086(3) 0.0314(15) 0.0075(15) 0.0093(14) 0.0007(17) C8 0.0264(13) 0.0210(12) 0.0277(12) 0.0024(10) 0.0022(11) 0.0000(10) C9 0.0280(14) 0.0212(13) 0.0275(13) 0.0038(10) 0.0031(11) 0.0008(10) C10 0.0401(16) 0.0255(14) 0.0332(14) 0.0036(11) 0.0018(12) 0.0071(11) C11 0.0447(17) 0.0290(14) 0.0365(15) 0.0110(12) 0.0066(13) 0.0059(12) C12 0.0376(16) 0.0314(15) 0.0269(13) 0.0103(11) 0.0134(12) 0.0092(12) C13 0.054(2) 0.0430(17) 0.0253(14) 0.0010(12) 0.0081(14) 0.0111(14) C14 0.0481(19) 0.0485(19) 0.0503(18) 0.0164(14) 0.0283(16) 0.0091(15) C15 0.0249(13) 0.0202(12) 0.0261(13) 0.0012(10) 0.0001(11) -0.0024(10) C16 0.0256(14) 0.0203(12) 0.0286(12) 0.0013(10) 0.0018(11) -0.0029(10) C17 0.0306(15) 0.0286(14) 0.0412(15) -0.0045(12) 0.0082(12) -0.0094(11) C18 0.0318(15) 0.0280(14) 0.0367(15) -0.0072(11) 0.0049(12) -0.0064(11) C19 0.0238(13) 0.0227(13) 0.0321(13) -0.0030(10) 0.0071(11) 0.0023(10) C20 0.0357(15) 0.0283(14) 0.0317(14) -0.0029(11) 0.0100(12) 0.0030(11) C21 0.0299(14) 0.0329(15) 0.0409(16) -0.0046(12) -0.0012(12) 0.0081(12) C22 0.0272(14) 0.0259(13) 0.0266(12) -0.0013(10) 0.0095(11) -0.0044(11) C23 0.059(2) 0.061(2) 0.0430(18) -0.0204(16) -0.0048(16) 0.0285(17) C24 0.068(2) 0.0387(17) 0.0290(15) -0.0033(12) 0.0128(15) -0.0069(16) C25 0.0191(13) 0.0394(15) 0.0249(13) -0.0028(11) 0.0027(11) -0.0020(11) C26 0.054(2) 0.0466(18) 0.0434(17) -0.0122(14) 0.0071(16) -0.0163(15) C27 0.055(2) 0.055(2) 0.0272(14) 0.0015(13) -0.0040(14) 0.0060(15) C28 0.0256(13) 0.0256(13) 0.0285(13) 0.0031(10) 0.0093(11) -0.0011(10) C29 0.0257(15) 0.0595(19) 0.0368(15) -0.0044(14) 0.0121(13) 0.0007(13) C30 0.0350(15) 0.0321(14) 0.0262(13) 0.0014(10) 0.0136(12) 0.0005(11) C31 0.0298(14) 0.0214(12) 0.0250(12) 0.0032(10) 0.0111(11) 0.0021(10) C32 0.0246(14) 0.0405(16) 0.0212(12) -0.0012(11) 0.0032(11) 0.0059(12) C33 0.0469(19) 0.0445(17) 0.0309(15) 0.0074(13) 0.0030(13) 0.0120(14) C34 0.0396(17) 0.0427(17) 0.0350(15) 0.0007(12) -0.0027(13) -0.0099(13) C35 0.0171(12) 0.0364(15) 0.0241(12) -0.0046(10) 0.0010(10) 0.0035(10) C36 0.0266(14) 0.0352(15) 0.0227(13) -0.0004(11) -0.0008(11) 0.0075(11) C37 0.0370(15) 0.0251(13) 0.0245(13) 0.0055(10) 0.0017(11) -0.0051(11) C38 0.057(2) 0.0247(14) 0.0473(17) 0.0055(12) 0.0135(15) 0.0005(13) C39 0.0445(17) 0.0283(15) 0.0453(17) 0.0109(12) 0.0080(14) -0.0023(13) C40 0.0515(19) 0.0444(17) 0.0238(14) 0.0036(12) -0.0069(13) 0.0110(14) C41 0.0263(14) 0.0473(17) 0.0270(13) -0.0106(12) -0.0027(12) 0.0010(12) C42 0.0365(15) 0.0275(14) 0.0275(13) -0.0012(11) 0.0078(12) -0.0084(11) C43 0.065(2) 0.0247(14) 0.0410(16) -0.0028(12) 0.0149(15) -0.0061(14) C44 0.0491(19) 0.057(2) 0.0385(16) -0.0106(14) 0.0169(15) -0.0239(16) _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 C1 1.988(2) . ? Co1 S3 2.2401(8) . ? Co1 S2 2.2558(8) . ? Co1 S1 2.2644(7) . ? Co1 Co3 2.6771(6) . ? Co1 Co4 2.6782(6) . ? Co1 Co2 2.7227(7) . ? Co2 C2 2.000(2) . ? Co2 S1 2.2527(8) . ? Co2 S4 2.2599(8) . ? Co2 S2 2.2623(7) . ? Co2 Co4 2.6792(5) . ? Co2 Co3 2.7106(6) . ? Co3 C3 1.973(2) . ? Co3 S4 2.2446(7) . ? Co3 S3 2.2463(8) . ? Co3 S1 2.2502(8) . ? Co3 Co4 2.6804(7) . ? Co4 C4 1.979(2) . ? Co4 S2 2.2447(8) . ? Co4 S3 2.2542(7) . ? Co4 S4 2.2739(8) . ? C1 N2 1.357(3) . ? C1 N1 1.362(3) . ? C2 N4 1.358(3) . ? C2 N3 1.366(3) . ? C3 N5 1.365(3) . ? C3 N6 1.378(3) . ? C4 N8 1.356(3) . ? C4 N7 1.366(3) . ? N1 C9 1.394(3) . ? N1 C12 1.477(3) . ? N2 C8 1.405(3) . ? N2 C5 1.482(3) . ? N3 C15 1.399(3) . ? N3 C19 1.473(3) . ? N4 C16 1.405(3) . ? N4 C22 1.479(3) . ? N5 C28 1.397(3) . ? N5 C25 1.481(3) . ? N6 C31 1.391(3) . ? N6 C32 1.478(3) . ? N7 C35 1.396(3) . ? N7 C42 1.488(3) . ? N8 C36 1.406(3) . ? N8 C37 1.483(3) . ? C5 C7 1.502(4) . ? C5 C6 1.516(4) . ? C8 C9 1.349(3) . ? C8 C10 1.491(3) . ? C9 C11 1.502(3) . ? C12 C14 1.523(4) . ? C12 C13 1.524(4) . ? C15 C16 1.344(4) . ? C15 C18 1.514(3) . ? C16 C17 1.492(3) . ? C19 C20 1.524(3) . ? C19 C21 1.528(4) . ? C22 C23 1.505(4) . ? C22 C24 1.507(4) . ? C25 C26 1.517(4) . ? C25 C27 1.520(4) . ? C28 C31 1.340(4) . ? C28 C29 1.506(4) . ? C30 C31 1.502(3) . ? C32 C34 1.516(4) . ? C32 C33 1.520(4) . ? C35 C36 1.357(4) . ? C35 C41 1.493(3) . ? C36 C40 1.501(4) . ? C37 C39 1.511(4) . ? C37 C38 1.519(4) . ? C42 C44 1.513(4) . ? C42 C43 1.517(4) . ? 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 C1 Co1 S3 108.21(7) . . ? C1 Co1 S2 119.04(7) . . ? S3 Co1 S2 104.61(3) . . ? C1 Co1 S1 115.27(7) . . ? S3 Co1 S1 104.92(2) . . ? S2 Co1 S1 103.47(3) . . ? C1 Co1 Co3 139.38(7) . . ? S3 Co1 Co3 53.47(2) . . ? S2 Co1 Co3 101.39(2) . . ? S1 Co1 Co3 53.387(19) . . ? C1 Co1 Co4 143.85(7) . . ? S3 Co1 Co4 53.665(18) . . ? S2 Co1 Co4 53.29(2) . . ? S1 Co1 Co4 100.38(2) . . ? Co3 Co1 Co4 60.069(16) . . ? C1 Co1 Co2 150.46(7) . . ? S3 Co1 Co2 101.24(2) . . ? S2 Co1 Co2 53.052(17) . . ? S1 Co1 Co2 52.73(2) . . ? Co3 Co1 Co2 60.257(15) . . ? Co4 Co1 Co2 59.473(11) . . ? C2 Co2 S1 108.67(7) . . ? C2 Co2 S4 118.74(7) . . ? S1 Co2 S4 103.17(3) . . ? C2 Co2 S2 115.54(7) . . ? S1 Co2 S2 103.63(3) . . ? S4 Co2 S2 105.40(2) . . ? C2 Co2 Co4 150.59(7) . . ? S1 Co2 Co4 100.66(2) . . ? S4 Co2 Co4 54.02(2) . . ? S2 Co2 Co4 53.22(2) . . ? C2 Co2 Co3 143.58(7) . . ? S1 Co2 Co3 52.947(18) . . ? S4 Co2 Co3 52.75(2) . . ? S2 Co2 Co3 100.21(2) . . ? Co4 Co2 Co3 59.641(17) . . ? C2 Co2 Co1 140.48(6) . . ? S1 Co2 Co1 53.130(17) . . ? S4 Co2 Co1 100.43(2) . . ? S2 Co2 Co1 52.83(2) . . ? Co4 Co2 Co1 59.436(15) . . ? Co3 Co2 Co1 59.037(12) . . ? C3 Co3 S4 112.21(7) . . ? C3 Co3 S3 108.43(7) . . ? S4 Co3 S3 105.26(3) . . ? C3 Co3 S1 120.80(7) . . ? S4 Co3 S1 103.74(3) . . ? S3 Co3 S1 105.19(2) . . ? C3 Co3 Co1 144.82(7) . . ? S4 Co3 Co1 102.21(2) . . ? S3 Co3 Co1 53.26(2) . . ? S1 Co3 Co1 53.88(2) . . ? C3 Co3 Co4 138.46(7) . . ? S4 Co3 Co4 54.12(2) . . ? S3 Co3 Co4 53.581(17) . . ? S1 Co3 Co4 100.69(2) . . ? Co1 Co3 Co4 59.986(12) . . ? C3 Co3 Co2 149.72(7) . . ? S4 Co3 Co2 53.262(18) . . ? S3 Co3 Co2 101.44(2) . . ? S1 Co3 Co2 53.03(2) . . ? Co1 Co3 Co2 60.706(18) . . ? Co4 Co3 Co2 59.596(12) . . ? C4 Co4 S2 108.95(7) . . ? C4 Co4 S3 120.23(7) . . ? S2 Co4 S3 104.51(3) . . ? C4 Co4 S4 112.41(7) . . ? S2 Co4 S4 105.52(2) . . ? S3 Co4 S4 104.04(3) . . ? C4 Co4 Co1 145.65(7) . . ? S2 Co4 Co1 53.672(18) . . ? S3 Co4 Co1 53.18(2) . . ? S4 Co4 Co1 101.39(2) . . ? C4 Co4 Co2 137.53(7) . . ? S2 Co4 Co2 53.831(19) . . ? S3 Co4 Co2 102.19(2) . . ? S4 Co4 Co2 53.54(2) . . ? Co1 Co4 Co2 61.091(17) . . ? C4 Co4 Co3 149.16(7) . . ? S2 Co4 Co3 101.58(2) . . ? S3 Co4 Co3 53.31(2) . . ? S4 Co4 Co3 53.113(17) . . ? Co1 Co4 Co3 59.945(17) . . ? Co2 Co4 Co3 60.763(15) . . ? Co3 S1 Co2 74.02(2) . . ? Co3 S1 Co1 72.74(2) . . ? Co2 S1 Co1 74.13(3) . . ? Co4 S2 Co1 73.04(2) . . ? Co4 S2 Co2 72.94(2) . . ? Co1 S2 Co2 74.12(3) . . ? Co1 S3 Co3 73.27(2) . . ? Co1 S3 Co4 73.15(2) . . ? Co3 S3 Co4 73.11(3) . . ? Co3 S4 Co2 73.99(2) . . ? Co3 S4 Co4 72.77(3) . . ? Co2 S4 Co4 72.45(2) . . ? N2 C1 N1 104.33(19) . . ? N2 C1 Co1 129.23(17) . . ? N1 C1 Co1 126.42(17) . . ? N4 C2 N3 104.02(19) . . ? N4 C2 Co2 130.65(17) . . ? N3 C2 Co2 124.62(17) . . ? N5 C3 N6 103.7(2) . . ? N5 C3 Co3 126.01(17) . . ? N6 C3 Co3 130.21(18) . . ? N8 C4 N7 104.3(2) . . ? N8 C4 Co4 126.08(17) . . ? N7 C4 Co4 129.56(18) . . ? C1 N1 C9 111.1(2) . . ? C1 N1 C12 121.8(2) . . ? C9 N1 C12 127.0(2) . . ? C1 N2 C8 111.41(19) . . ? C1 N2 C5 121.82(19) . . ? C8 N2 C5 126.62(19) . . ? C2 N3 C15 111.1(2) . . ? C2 N3 C19 121.48(19) . . ? C15 N3 C19 127.11(19) . . ? C2 N4 C16 111.54(19) . . ? C2 N4 C22 121.68(19) . . ? C16 N4 C22 126.7(2) . . ? C3 N5 C28 111.1(2) . . ? C3 N5 C25 121.5(2) . . ? C28 N5 C25 127.2(2) . . ? C3 N6 C31 111.1(2) . . ? C3 N6 C32 121.2(2) . . ? C31 N6 C32 127.7(2) . . ? C4 N7 C35 111.5(2) . . ? C4 N7 C42 121.2(2) . . ? C35 N7 C42 127.4(2) . . ? C4 N8 C36 111.3(2) . . ? C4 N8 C37 121.1(2) . . ? C36 N8 C37 126.9(2) . . ? N2 C5 C7 113.2(2) . . ? N2 C5 C6 110.7(2) . . ? C7 C5 C6 114.3(3) . . ? C9 C8 N2 106.0(2) . . ? C9 C8 C10 128.0(2) . . ? N2 C8 C10 126.0(2) . . ? C8 C9 N1 107.1(2) . . ? C8 C9 C11 127.6(2) . . ? N1 C9 C11 125.2(2) . . ? N1 C12 C14 112.8(2) . . ? N1 C12 C13 111.3(2) . . ? C14 C12 C13 113.9(2) . . ? C16 C15 N3 107.0(2) . . ? C16 C15 C18 127.3(2) . . ? N3 C15 C18 125.6(2) . . ? C15 C16 N4 106.3(2) . . ? C15 C16 C17 128.2(2) . . ? N4 C16 C17 125.5(2) . . ? N3 C19 C20 111.6(2) . . ? N3 C19 C21 111.0(2) . . ? C20 C19 C21 114.3(2) . . ? N4 C22 C23 112.2(2) . . ? N4 C22 C24 112.2(2) . . ? C23 C22 C24 113.7(3) . . ? N5 C25 C26 111.3(2) . . ? N5 C25 C27 112.7(2) . . ? C26 C25 C27 113.7(3) . . ? C31 C28 N5 107.1(2) . . ? C31 C28 C29 128.1(2) . . ? N5 C28 C29 124.7(2) . . ? C28 C31 N6 107.0(2) . . ? C28 C31 C30 128.1(2) . . ? N6 C31 C30 125.0(2) . . ? N6 C32 C34 112.0(2) . . ? N6 C32 C33 112.6(2) . . ? C34 C32 C33 112.6(2) . . ? C36 C35 N7 106.4(2) . . ? C36 C35 C41 127.7(2) . . ? N7 C35 C41 125.8(2) . . ? C35 C36 N8 106.4(2) . . ? C35 C36 C40 128.5(2) . . ? N8 C36 C40 125.1(2) . . ? N8 C37 C39 110.5(2) . . ? N8 C37 C38 113.1(2) . . ? C39 C37 C38 115.1(2) . . ? N7 C42 C44 110.7(2) . . ? N7 C42 C43 112.1(2) . . ? C44 C42 C43 114.1(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Co1 Co2 C2 -1.53(18) . . . . ? S3 Co1 Co2 C2 174.01(10) . . . . ? S2 Co1 Co2 C2 -86.06(11) . . . . ? S1 Co1 Co2 C2 73.72(11) . . . . ? Co3 Co1 Co2 C2 138.36(11) . . . . ? Co4 Co1 Co2 C2 -150.92(10) . . . . ? C1 Co1 Co2 S1 -75.25(14) . . . . ? S3 Co1 Co2 S1 100.29(3) . . . . ? S2 Co1 Co2 S1 -159.78(3) . . . . ? Co3 Co1 Co2 S1 64.64(2) . . . . ? Co4 Co1 Co2 S1 135.36(3) . . . . ? C1 Co1 Co2 S4 -173.97(14) . . . . ? S3 Co1 Co2 S4 1.57(2) . . . . ? S2 Co1 Co2 S4 101.50(3) . . . . ? S1 Co1 Co2 S4 -98.72(3) . . . . ? Co3 Co1 Co2 S4 -34.09(2) . . . . ? Co4 Co1 Co2 S4 36.634(19) . . . . ? C1 Co1 Co2 S2 84.53(14) . . . . ? S3 Co1 Co2 S2 -99.93(3) . . . . ? S1 Co1 Co2 S2 159.78(3) . . . . ? Co3 Co1 Co2 S2 -135.58(2) . . . . ? Co4 Co1 Co2 S2 -64.86(3) . . . . ? C1 Co1 Co2 Co4 149.39(14) . . . . ? S3 Co1 Co2 Co4 -35.063(19) . . . . ? S2 Co1 Co2 Co4 64.86(3) . . . . ? S1 Co1 Co2 Co4 -135.36(3) . . . . ? Co3 Co1 Co2 Co4 -70.720(19) . . . . ? C1 Co1 Co2 Co3 -139.89(14) . . . . ? S3 Co1 Co2 Co3 35.66(2) . . . . ? S2 Co1 Co2 Co3 135.58(2) . . . . ? S1 Co1 Co2 Co3 -64.64(2) . . . . ? Co4 Co1 Co2 Co3 70.720(19) . . . . ? C1 Co1 Co3 C3 -6.55(16) . . . . ? S3 Co1 Co3 C3 68.01(12) . . . . ? S2 Co1 Co3 C3 167.86(12) . . . . ? S1 Co1 Co3 C3 -93.72(12) . . . . ? Co4 Co1 Co3 C3 132.90(12) . . . . ? Co2 Co1 Co3 C3 -157.35(12) . . . . ? C1 Co1 Co3 S4 -174.61(11) . . . . ? S3 Co1 Co3 S4 -100.05(3) . . . . ? S2 Co1 Co3 S4 -0.19(3) . . . . ? S1 Co1 Co3 S4 98.22(3) . . . . ? Co4 Co1 Co3 S4 -35.16(2) . . . . ? Co2 Co1 Co3 S4 34.595(19) . . . . ? C1 Co1 Co3 S3 -74.56(11) . . . . ? S2 Co1 Co3 S3 99.85(3) . . . . ? S1 Co1 Co3 S3 -161.73(3) . . . . ? Co4 Co1 Co3 S3 64.89(2) . . . . ? Co2 Co1 Co3 S3 134.64(3) . . . . ? C1 Co1 Co3 S1 87.17(11) . . . . ? S3 Co1 Co3 S1 161.73(3) . . . . ? S2 Co1 Co3 S1 -98.41(3) . . . . ? Co4 Co1 Co3 S1 -133.38(2) . . . . ? Co2 Co1 Co3 S1 -63.62(2) . . . . ? C1 Co1 Co3 Co4 -139.45(11) . . . . ? S3 Co1 Co3 Co4 -64.89(2) . . . . ? S2 Co1 Co3 Co4 34.96(2) . . . . ? S1 Co1 Co3 Co4 133.38(2) . . . . ? Co2 Co1 Co3 Co4 69.752(13) . . . . ? C1 Co1 Co3 Co2 150.80(11) . . . . ? S3 Co1 Co3 Co2 -134.64(3) . . . . ? S2 Co1 Co3 Co2 -34.789(19) . . . . ? S1 Co1 Co3 Co2 63.62(2) . . . . ? Co4 Co1 Co3 Co2 -69.752(13) . . . . ? C2 Co2 Co3 C3 19.30(17) . . . . ? S1 Co2 Co3 C3 88.96(14) . . . . ? S4 Co2 Co3 C3 -69.94(14) . . . . ? S2 Co2 Co3 C3 -171.59(13) . . . . ? Co4 Co2 Co3 C3 -135.73(13) . . . . ? Co1 Co2 Co3 C3 153.89(13) . . . . ? C2 Co2 Co3 S4 89.24(11) . . . . ? S1 Co2 Co3 S4 158.90(3) . . . . ? S2 Co2 Co3 S4 -101.66(3) . . . . ? Co4 Co2 Co3 S4 -65.80(3) . . . . ? Co1 Co2 Co3 S4 -136.17(2) . . . . ? C2 Co2 Co3 S3 -170.16(11) . . . . ? S1 Co2 Co3 S3 -100.50(3) . . . . ? S4 Co2 Co3 S3 100.60(3) . . . . ? S2 Co2 Co3 S3 -1.05(2) . . . . ? Co4 Co2 Co3 S3 34.806(19) . . . . ? Co1 Co2 Co3 S3 -35.57(2) . . . . ? C2 Co2 Co3 S1 -69.66(11) . . . . ? S4 Co2 Co3 S1 -158.90(3) . . . . ? S2 Co2 Co3 S1 99.45(3) . . . . ? Co4 Co2 Co3 S1 135.31(3) . . . . ? Co1 Co2 Co3 S1 64.93(2) . . . . ? C2 Co2 Co3 Co1 -134.59(11) . . . . ? S1 Co2 Co3 Co1 -64.93(2) . . . . ? S4 Co2 Co3 Co1 136.17(2) . . . . ? S2 Co2 Co3 Co1 34.52(2) . . . . ? Co4 Co2 Co3 Co1 70.378(15) . . . . ? C2 Co2 Co3 Co4 155.04(11) . . . . ? S1 Co2 Co3 Co4 -135.31(3) . . . . ? S4 Co2 Co3 Co4 65.80(2) . . . . ? S2 Co2 Co3 Co4 -35.859(18) . . . . ? Co1 Co2 Co3 Co4 -70.378(15) . . . . ? C1 Co1 Co4 C4 -21.54(17) . . . . ? S3 Co1 Co4 C4 -91.11(13) . . . . ? S2 Co1 Co4 C4 68.79(13) . . . . ? S1 Co1 Co4 C4 167.92(13) . . . . ? Co3 Co1 Co4 C4 -155.70(13) . . . . ? Co2 Co1 Co4 C4 133.27(13) . . . . ? C1 Co1 Co4 S2 -90.33(12) . . . . ? S3 Co1 Co4 S2 -159.90(3) . . . . ? S1 Co1 Co4 S2 99.13(3) . . . . ? Co3 Co1 Co4 S2 135.51(2) . . . . ? Co2 Co1 Co4 S2 64.48(2) . . . . ? C1 Co1 Co4 S3 69.57(12) . . . . ? S2 Co1 Co4 S3 159.90(3) . . . . ? S1 Co1 Co4 S3 -100.97(3) . . . . ? Co3 Co1 Co4 S3 -64.59(2) . . . . ? Co2 Co1 Co4 S3 -135.62(2) . . . . ? C1 Co1 Co4 S4 168.67(12) . . . . ? S3 Co1 Co4 S4 99.11(3) . . . . ? S2 Co1 Co4 S4 -100.99(3) . . . . ? S1 Co1 Co4 S4 -1.86(3) . . . . ? Co3 Co1 Co4 S4 34.520(19) . . . . ? Co2 Co1 Co4 S4 -36.51(2) . . . . ? C1 Co1 Co4 Co2 -154.82(12) . . . . ? S3 Co1 Co4 Co2 135.62(2) . . . . ? S2 Co1 Co4 Co2 -64.48(2) . . . . ? S1 Co1 Co4 Co2 34.65(2) . . . . ? Co3 Co1 Co4 Co2 71.030(17) . . . . ? C1 Co1 Co4 Co3 134.15(12) . . . . ? S3 Co1 Co4 Co3 64.59(2) . . . . ? S2 Co1 Co4 Co3 -135.51(2) . . . . ? S1 Co1 Co4 Co3 -36.380(19) . . . . ? Co2 Co1 Co4 Co3 -71.030(17) . . . . ? C2 Co2 Co4 C4 -1.56(17) . . . . ? S1 Co2 Co4 C4 -177.42(11) . . . . ? S4 Co2 Co4 C4 83.96(11) . . . . ? S2 Co2 Co4 C4 -78.28(11) . . . . ? Co3 Co2 Co4 C4 147.75(11) . . . . ? Co1 Co2 Co4 C4 -142.52(11) . . . . ? C2 Co2 Co4 S2 76.72(14) . . . . ? S1 Co2 Co4 S2 -99.13(3) . . . . ? S4 Co2 Co4 S2 162.25(3) . . . . ? Co3 Co2 Co4 S2 -133.97(2) . . . . ? Co1 Co2 Co4 S2 -64.24(2) . . . . ? C2 Co2 Co4 S3 175.91(13) . . . . ? S1 Co2 Co4 S3 0.06(3) . . . . ? S4 Co2 Co4 S3 -98.56(3) . . . . ? S2 Co2 Co4 S3 99.19(3) . . . . ? Co3 Co2 Co4 S3 -34.78(2) . . . . ? Co1 Co2 Co4 S3 34.95(2) . . . . ? C2 Co2 Co4 S4 -85.53(14) . . . . ? S1 Co2 Co4 S4 98.62(3) . . . . ? S2 Co2 Co4 S4 -162.25(3) . . . . ? Co3 Co2 Co4 S4 63.79(2) . . . . ? Co1 Co2 Co4 S4 133.51(2) . . . . ? C2 Co2 Co4 Co1 140.96(13) . . . . ? S1 Co2 Co4 Co1 -34.893(19) . . . . ? S4 Co2 Co4 Co1 -133.51(2) . . . . ? S2 Co2 Co4 Co1 64.24(2) . . . . ? Co3 Co2 Co4 Co1 -69.724(16) . . . . ? C2 Co2 Co4 Co3 -149.31(13) . . . . ? S1 Co2 Co4 Co3 34.83(2) . . . . ? S4 Co2 Co4 Co3 -63.79(2) . . . . ? S2 Co2 Co4 Co3 133.97(2) . . . . ? Co1 Co2 Co4 Co3 69.724(16) . . . . ? C3 Co3 Co4 C4 12.59(17) . . . . ? S4 Co3 Co4 C4 -70.92(14) . . . . ? S3 Co3 Co4 C4 88.69(14) . . . . ? S1 Co3 Co4 C4 -170.24(13) . . . . ? Co1 Co3 Co4 C4 153.07(13) . . . . ? Co2 Co3 Co4 C4 -135.36(14) . . . . ? C3 Co3 Co4 S2 -175.67(10) . . . . ? S4 Co3 Co4 S2 100.82(3) . . . . ? S3 Co3 Co4 S2 -99.57(3) . . . . ? S1 Co3 Co4 S2 1.50(3) . . . . ? Co1 Co3 Co4 S2 -35.19(2) . . . . ? Co2 Co3 Co4 S2 36.38(2) . . . . ? C3 Co3 Co4 S3 -76.09(10) . . . . ? S4 Co3 Co4 S3 -159.61(3) . . . . ? S1 Co3 Co4 S3 101.08(3) . . . . ? Co1 Co3 Co4 S3 64.39(2) . . . . ? Co2 Co3 Co4 S3 135.95(2) . . . . ? C3 Co3 Co4 S4 83.52(10) . . . . ? S3 Co3 Co4 S4 159.61(3) . . . . ? S1 Co3 Co4 S4 -99.32(3) . . . . ? Co1 Co3 Co4 S4 -136.01(2) . . . . ? Co2 Co3 Co4 S4 -64.44(2) . . . . ? C3 Co3 Co4 Co1 -140.48(10) . . . . ? S4 Co3 Co4 Co1 136.01(2) . . . . ? S3 Co3 Co4 Co1 -64.39(2) . . . . ? S1 Co3 Co4 Co1 36.69(2) . . . . ? Co2 Co3 Co4 Co1 71.57(2) . . . . ? C3 Co3 Co4 Co2 147.95(10) . . . . ? S4 Co3 Co4 Co2 64.44(2) . . . . ? S3 Co3 Co4 Co2 -135.95(2) . . . . ? S1 Co3 Co4 Co2 -34.88(2) . . . . ? Co1 Co3 Co4 Co2 -71.57(2) . . . . ? C3 Co3 S1 Co2 -144.07(8) . . . . ? S4 Co3 S1 Co2 -17.28(2) . . . . ? S3 Co3 S1 Co2 93.03(3) . . . . ? Co1 Co3 S1 Co2 77.95(2) . . . . ? Co4 Co3 S1 Co2 38.12(2) . . . . ? C3 Co3 S1 Co1 137.99(8) . . . . ? S4 Co3 S1 Co1 -95.23(3) . . . . ? S3 Co3 S1 Co1 15.09(2) . . . . ? Co4 Co3 S1 Co1 -39.829(18) . . . . ? Co2 Co3 S1 Co1 -77.95(2) . . . . ? C2 Co2 S1 Co3 144.01(7) . . . . ? S4 Co2 S1 Co3 17.12(2) . . . . ? S2 Co2 S1 Co3 -92.60(2) . . . . ? Co4 Co2 S1 Co3 -38.136(19) . . . . ? Co1 Co2 S1 Co3 -76.139(18) . . . . ? C2 Co2 S1 Co1 -139.85(7) . . . . ? S4 Co2 S1 Co1 93.26(2) . . . . ? S2 Co2 S1 Co1 -16.46(2) . . . . ? Co4 Co2 S1 Co1 38.00(2) . . . . ? Co3 Co2 S1 Co1 76.139(18) . . . . ? C1 Co1 S1 Co3 -134.02(8) . . . . ? S3 Co1 S1 Co3 -15.11(2) . . . . ? S2 Co1 S1 Co3 94.30(3) . . . . ? Co4 Co1 S1 Co3 39.821(18) . . . . ? Co2 Co1 S1 Co3 77.800(19) . . . . ? C1 Co1 S1 Co2 148.18(8) . . . . ? S3 Co1 S1 Co2 -92.91(2) . . . . ? S2 Co1 S1 Co2 16.50(2) . . . . ? Co3 Co1 S1 Co2 -77.800(19) . . . . ? Co4 Co1 S1 Co2 -37.98(2) . . . . ? C4 Co4 S2 Co1 -146.21(7) . . . . ? S3 Co4 S2 Co1 -16.51(2) . . . . ? S4 Co4 S2 Co1 92.87(3) . . . . ? Co2 Co4 S2 Co1 78.13(2) . . . . ? Co3 Co4 S2 Co1 38.25(2) . . . . ? C4 Co4 S2 Co2 135.66(7) . . . . ? S3 Co4 S2 Co2 -94.64(3) . . . . ? S4 Co4 S2 Co2 14.74(2) . . . . ? Co1 Co4 S2 Co2 -78.13(2) . . . . ? Co3 Co4 S2 Co2 -39.876(18) . . . . ? C1 Co1 S2 Co4 137.57(8) . . . . ? S3 Co1 S2 Co4 16.63(2) . . . . ? S1 Co1 S2 Co4 -93.01(2) . . . . ? Co3 Co1 S2 Co4 -38.278(19) . . . . ? Co2 Co1 S2 Co4 -76.585(19) . . . . ? C1 Co1 S2 Co2 -145.85(8) . . . . ? S3 Co1 S2 Co2 93.21(2) . . . . ? S1 Co1 S2 Co2 -16.43(2) . . . . ? Co3 Co1 S2 Co2 38.307(19) . . . . ? Co4 Co1 S2 Co2 76.584(19) . . . . ? C2 Co2 S2 Co4 -148.02(7) . . . . ? S1 Co2 S2 Co4 93.23(2) . . . . ? S4 Co2 S2 Co4 -14.83(2) . . . . ? Co3 Co2 S2 Co4 39.128(19) . . . . ? Co1 Co2 S2 Co4 76.70(2) . . . . ? C2 Co2 S2 Co1 135.28(7) . . . . ? S1 Co2 S2 Co1 16.53(2) . . . . ? S4 Co2 S2 Co1 -91.53(3) . . . . ? Co4 Co2 S2 Co1 -76.70(2) . . . . ? Co3 Co2 S2 Co1 -37.575(18) . . . . ? C1 Co1 S3 Co3 138.65(7) . . . . ? S2 Co1 S3 Co3 -93.48(3) . . . . ? S1 Co1 S3 Co3 15.09(2) . . . . ? Co4 Co1 S3 Co3 -76.94(2) . . . . ? Co2 Co1 S3 Co3 -39.04(2) . . . . ? C1 Co1 S3 Co4 -144.41(7) . . . . ? S2 Co1 S3 Co4 -16.54(2) . . . . ? S1 Co1 S3 Co4 92.03(3) . . . . ? Co3 Co1 S3 Co4 76.94(2) . . . . ? Co2 Co1 S3 Co4 37.899(18) . . . . ? C3 Co3 S3 Co1 -145.73(7) . . . . ? S4 Co3 S3 Co1 94.01(2) . . . . ? S1 Co3 S3 Co1 -15.21(2) . . . . ? Co4 Co3 S3 Co1 77.00(2) . . . . ? Co2 Co3 S3 Co1 39.28(2) . . . . ? C3 Co3 S3 Co4 137.27(7) . . . . ? S4 Co3 S3 Co4 17.02(2) . . . . ? S1 Co3 S3 Co4 -92.21(3) . . . . ? Co1 Co3 S3 Co4 -77.00(2) . . . . ? Co2 Co3 S3 Co4 -37.719(19) . . . . ? C4 Co4 S3 Co1 139.24(8) . . . . ? S2 Co4 S3 Co1 16.62(2) . . . . ? S4 Co4 S3 Co1 -93.84(2) . . . . ? Co2 Co4 S3 Co1 -38.785(19) . . . . ? Co3 Co4 S3 Co1 -77.150(19) . . . . ? C4 Co4 S3 Co3 -143.61(8) . . . . ? S2 Co4 S3 Co3 93.77(2) . . . . ? S4 Co4 S3 Co3 -16.69(2) . . . . ? Co1 Co4 S3 Co3 77.150(19) . . . . ? Co2 Co4 S3 Co3 38.36(2) . . . . ? C3 Co3 S4 Co2 149.24(7) . . . . ? S3 Co3 S4 Co2 -93.04(2) . . . . ? S1 Co3 S4 Co2 17.23(2) . . . . ? Co1 Co3 S4 Co2 -38.163(19) . . . . ? Co4 Co3 S4 Co2 -76.141(18) . . . . ? C3 Co3 S4 Co4 -134.62(7) . . . . ? S3 Co3 S4 Co4 -16.90(2) . . . . ? S1 Co3 S4 Co4 93.37(2) . . . . ? Co1 Co3 S4 Co4 37.979(18) . . . . ? Co2 Co3 S4 Co4 76.141(18) . . . . ? C2 Co2 S4 Co3 -137.38(8) . . . . ? S1 Co2 S4 Co3 -17.16(2) . . . . ? S2 Co2 S4 Co3 91.23(3) . . . . ? Co4 Co2 S4 Co3 76.56(2) . . . . ? Co1 Co2 S4 Co3 37.139(18) . . . . ? C2 Co2 S4 Co4 146.06(8) . . . . ? S1 Co2 S4 Co4 -93.72(3) . . . . ? S2 Co2 S4 Co4 14.68(2) . . . . ? Co3 Co2 S4 Co4 -76.56(2) . . . . ? Co1 Co2 S4 Co4 -39.42(2) . . . . ? C4 Co4 S4 Co3 148.39(8) . . . . ? S2 Co4 S4 Co3 -92.99(2) . . . . ? S3 Co4 S4 Co3 16.74(2) . . . . ? Co1 Co4 S4 Co3 -37.83(2) . . . . ? Co2 Co4 S4 Co3 -78.19(2) . . . . ? C4 Co4 S4 Co2 -133.42(8) . . . . ? S2 Co4 S4 Co2 -14.80(2) . . . . ? S3 Co4 S4 Co2 94.92(3) . . . . ? Co1 Co4 S4 Co2 40.361(18) . . . . ? Co3 Co4 S4 Co2 78.19(2) . . . . ? S3 Co1 C1 N2 99.8(2) . . . . ? S2 Co1 C1 N2 -19.3(2) . . . . ? S1 Co1 C1 N2 -143.1(2) . . . . ? Co3 Co1 C1 N2 154.43(16) . . . . ? Co4 Co1 C1 N2 47.2(3) . . . . ? Co2 Co1 C1 N2 -84.8(3) . . . . ? S3 Co1 C1 N1 -78.4(2) . . . . ? S2 Co1 C1 N1 162.53(18) . . . . ? S1 Co1 C1 N1 38.7(2) . . . . ? Co3 Co1 C1 N1 -23.7(3) . . . . ? Co4 Co1 C1 N1 -130.99(17) . . . . ? Co2 Co1 C1 N1 97.0(2) . . . . ? S1 Co2 C2 N4 115.6(2) . . . . ? S4 Co2 C2 N4 -127.07(19) . . . . ? S2 Co2 C2 N4 -0.4(2) . . . . ? Co4 Co2 C2 N4 -60.1(3) . . . . ? Co3 Co2 C2 N4 167.74(14) . . . . ? Co1 Co2 C2 N4 61.4(2) . . . . ? S1 Co2 C2 N3 -53.2(2) . . . . ? S4 Co2 C2 N3 64.2(2) . . . . ? S2 Co2 C2 N3 -169.10(16) . . . . ? Co4 Co2 C2 N3 131.13(16) . . . . ? Co3 Co2 C2 N3 -1.0(3) . . . . ? Co1 Co2 C2 N3 -107.32(18) . . . . ? S4 Co3 C3 N5 53.8(2) . . . . ? S3 Co3 C3 N5 -62.0(2) . . . . ? S1 Co3 C3 N5 176.68(16) . . . . ? Co1 Co3 C3 N5 -113.54(18) . . . . ? Co4 Co3 C3 N5 -6.6(3) . . . . ? Co2 Co3 C3 N5 108.2(2) . . . . ? S4 Co3 C3 N6 -123.45(19) . . . . ? S3 Co3 C3 N6 120.7(2) . . . . ? S1 Co3 C3 N6 -0.6(2) . . . . ? Co1 Co3 C3 N6 69.2(3) . . . . ? Co4 Co3 C3 N6 176.14(15) . . . . ? Co2 Co3 C3 N6 -69.1(3) . . . . ? S2 Co4 C4 N8 -78.1(2) . . . . ? S3 Co4 C4 N8 161.46(18) . . . . ? S4 Co4 C4 N8 38.5(2) . . . . ? Co1 Co4 C4 N8 -130.66(18) . . . . ? Co2 Co4 C4 N8 -21.4(3) . . . . ? Co3 Co4 C4 N8 93.4(2) . . . . ? S2 Co4 C4 N7 104.5(2) . . . . ? S3 Co4 C4 N7 -16.0(3) . . . . ? S4 Co4 C4 N7 -138.9(2) . . . . ? Co1 Co4 C4 N7 51.9(3) . . . . ? Co2 Co4 C4 N7 161.18(17) . . . . ? Co3 Co4 C4 N7 -84.1(3) . . . . ? N2 C1 N1 C9 0.5(3) . . . . ? Co1 C1 N1 C9 179.02(17) . . . . ? N2 C1 N1 C12 178.9(2) . . . . ? Co1 C1 N1 C12 -2.5(3) . . . . ? N1 C1 N2 C8 -0.1(3) . . . . ? Co1 C1 N2 C8 -178.56(18) . . . . ? N1 C1 N2 C5 175.7(2) . . . . ? Co1 C1 N2 C5 -2.8(3) . . . . ? N4 C2 N3 C15 -0.9(2) . . . . ? Co2 C2 N3 C15 170.29(16) . . . . ? N4 C2 N3 C19 173.51(19) . . . . ? Co2 C2 N3 C19 -15.3(3) . . . . ? N3 C2 N4 C16 1.0(2) . . . . ? Co2 C2 N4 C16 -169.43(17) . . . . ? N3 C2 N4 C22 -176.54(19) . . . . ? Co2 C2 N4 C22 13.0(3) . . . . ? N6 C3 N5 C28 0.9(2) . . . . ? Co3 C3 N5 C28 -176.95(17) . . . . ? N6 C3 N5 C25 -174.0(2) . . . . ? Co3 C3 N5 C25 8.1(3) . . . . ? N5 C3 N6 C31 -0.1(2) . . . . ? Co3 C3 N6 C31 177.62(17) . . . . ? N5 C3 N6 C32 -178.4(2) . . . . ? Co3 C3 N6 C32 -0.7(3) . . . . ? N8 C4 N7 C35 -1.4(3) . . . . ? Co4 C4 N7 C35 176.41(18) . . . . ? N8 C4 N7 C42 178.7(2) . . . . ? Co4 C4 N7 C42 -3.5(3) . . . . ? N7 C4 N8 C36 1.6(3) . . . . ? Co4 C4 N8 C36 -176.37(18) . . . . ? N7 C4 N8 C37 -169.5(2) . . . . ? Co4 C4 N8 C37 12.6(3) . . . . ? C1 N2 C5 C7 125.5(3) . . . . ? C8 N2 C5 C7 -59.4(3) . . . . ? C1 N2 C5 C6 -104.7(3) . . . . ? C8 N2 C5 C6 70.5(3) . . . . ? C1 N2 C8 C9 -0.4(3) . . . . ? C5 N2 C8 C9 -175.9(2) . . . . ? C1 N2 C8 C10 -179.6(2) . . . . ? C5 N2 C8 C10 4.9(4) . . . . ? N2 C8 C9 N1 0.6(3) . . . . ? C10 C8 C9 N1 179.8(2) . . . . ? N2 C8 C9 C11 178.8(2) . . . . ? C10 C8 C9 C11 -2.0(5) . . . . ? C1 N1 C9 C8 -0.7(3) . . . . ? C12 N1 C9 C8 -179.1(2) . . . . ? C1 N1 C9 C11 -179.0(2) . . . . ? C12 N1 C9 C11 2.7(4) . . . . ? C1 N1 C12 C14 128.5(3) . . . . ? C9 N1 C12 C14 -53.3(3) . . . . ? C1 N1 C12 C13 -102.0(3) . . . . ? C9 N1 C12 C13 76.1(3) . . . . ? C2 N3 C15 C16 0.5(3) . . . . ? C19 N3 C15 C16 -173.6(2) . . . . ? C2 N3 C15 C18 -176.6(2) . . . . ? C19 N3 C15 C18 9.3(4) . . . . ? N3 C15 C16 N4 0.2(3) . . . . ? C18 C15 C16 N4 177.2(2) . . . . ? N3 C15 C16 C17 -177.2(2) . . . . ? C18 C15 C16 C17 -0.2(4) . . . . ? C2 N4 C16 C15 -0.8(3) . . . . ? C22 N4 C16 C15 176.7(2) . . . . ? C2 N4 C16 C17 176.7(2) . . . . ? C22 N4 C16 C17 -5.9(4) . . . . ? C2 N3 C19 C20 122.4(2) . . . . ? C15 N3 C19 C20 -64.1(3) . . . . ? C2 N3 C19 C21 -108.8(2) . . . . ? C15 N3 C19 C21 64.7(3) . . . . ? C2 N4 C22 C23 -116.3(3) . . . . ? C16 N4 C22 C23 66.5(3) . . . . ? C2 N4 C22 C24 114.3(3) . . . . ? C16 N4 C22 C24 -62.9(3) . . . . ? C3 N5 C25 C26 111.2(3) . . . . ? C28 N5 C25 C26 -62.8(3) . . . . ? C3 N5 C25 C27 -119.6(3) . . . . ? C28 N5 C25 C27 66.4(3) . . . . ? C3 N5 C28 C31 -1.4(3) . . . . ? C25 N5 C28 C31 173.1(2) . . . . ? C3 N5 C28 C29 176.2(2) . . . . ? C25 N5 C28 C29 -9.2(4) . . . . ? N5 C28 C31 N6 1.2(3) . . . . ? C29 C28 C31 N6 -176.3(3) . . . . ? N5 C28 C31 C30 -177.8(2) . . . . ? C29 C28 C31 C30 4.7(4) . . . . ? C3 N6 C31 C28 -0.7(3) . . . . ? C32 N6 C31 C28 177.4(2) . . . . ? C3 N6 C31 C30 178.4(2) . . . . ? C32 N6 C31 C30 -3.5(4) . . . . ? C3 N6 C32 C34 107.2(3) . . . . ? C31 N6 C32 C34 -70.8(3) . . . . ? C3 N6 C32 C33 -124.7(2) . . . . ? C31 N6 C32 C33 57.3(3) . . . . ? C4 N7 C35 C36 0.8(3) . . . . ? C42 N7 C35 C36 -179.3(2) . . . . ? C4 N7 C35 C41 179.5(2) . . . . ? C42 N7 C35 C41 -0.6(4) . . . . ? N7 C35 C36 N8 0.2(3) . . . . ? C41 C35 C36 N8 -178.4(2) . . . . ? N7 C35 C36 C40 -176.9(3) . . . . ? C41 C35 C36 C40 4.4(5) . . . . ? C4 N8 C36 C35 -1.2(3) . . . . ? C37 N8 C36 C35 169.2(2) . . . . ? C4 N8 C36 C40 176.1(3) . . . . ? C37 N8 C36 C40 -13.5(4) . . . . ? C4 N8 C37 C39 107.4(3) . . . . ? C36 N8 C37 C39 -62.2(3) . . . . ? C4 N8 C37 C38 -122.0(3) . . . . ? C36 N8 C37 C38 68.4(3) . . . . ? C4 N7 C42 C44 104.4(3) . . . . ? C35 N7 C42 C44 -75.5(3) . . . . ? C4 N7 C42 C43 -127.0(3) . . . . ? C35 N7 C42 C43 53.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.413 _refine_diff_density_min -0.261 _refine_diff_density_rms 0.043 #===END data_6(BPh4) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H100 B Co4 N8 S4' _chemical_formula_weight 1404.33 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' 'B' 'B' 0.0013 0.0007 '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' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5068(4) _cell_length_b 18.5603(7) _cell_length_c 20.3237(8) _cell_angle_alpha 85.581(2) _cell_angle_beta 87.589(3) _cell_angle_gamma 88.381(2) _cell_volume 3571.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description BLOCK _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.306 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1482 _exptl_absorpt_coefficient_mu 1.074 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.5256 _exptl_absorpt_correction_T_max 0.7910 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _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 53999 _diffrn_reflns_av_R_equivalents 0.0523 _diffrn_reflns_av_sigmaI/netI 0.0437 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 25.01 _reflns_number_total 12564 _reflns_number_gt 10153 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^+3.2151P] 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_number_reflns 12564 _refine_ls_number_parameters 790 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0597 _refine_ls_R_factor_gt 0.0447 _refine_ls_wR_factor_ref 0.1215 _refine_ls_wR_factor_gt 0.1117 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Co 0.89655(5) 0.69390(2) 0.26825(2) 0.01498(11) Uani 1 1 d . . . Co2 Co 0.70298(5) 0.76366(2) 0.19499(2) 0.01532(11) Uani 1 1 d . . . Co3 Co 0.68744(5) 0.76875(2) 0.32672(2) 0.01455(11) Uani 1 1 d . . . Co4 Co 0.89226(5) 0.83559(2) 0.25523(2) 0.01508(11) Uani 1 1 d . . . S1 S 0.93568(9) 0.76300(4) 0.17552(4) 0.01826(18) Uani 1 1 d . . . S2 S 0.66894(9) 0.67233(4) 0.27115(4) 0.01665(18) Uani 1 1 d . . . S3 S 0.66228(9) 0.86057(4) 0.25019(4) 0.01693(18) Uani 1 1 d . . . S4 S 0.91638(9) 0.76758(4) 0.34838(4) 0.01681(18) Uani 1 1 d . . . N1 N 1.0967(3) 0.57102(14) 0.30786(13) 0.0169(6) Uani 1 1 d . . . N2 N 1.0082(3) 0.55750(14) 0.21406(13) 0.0185(6) Uani 1 1 d . . . N3 N 0.6069(3) 0.81925(14) 0.06281(13) 0.0160(6) Uani 1 1 d . . . N4 N 0.4825(3) 0.72907(15) 0.09921(13) 0.0188(6) Uani 1 1 d . . . N5 N 0.5704(3) 0.70245(14) 0.45435(13) 0.0172(6) Uani 1 1 d . . . N6 N 0.4486(3) 0.79907(15) 0.42666(13) 0.0178(6) Uani 1 1 d . . . N7 N 0.9547(3) 0.97868(14) 0.30065(14) 0.0192(6) Uani 1 1 d . . . N8 N 1.0964(3) 0.95548(15) 0.21852(14) 0.0196(6) Uani 1 1 d . . . C1 C 1.0040(3) 0.60150(17) 0.26412(16) 0.0162(7) Uani 1 1 d . . . C2 C 1.1282(4) 0.60471(18) 0.36978(16) 0.0218(7) Uani 1 1 d . . . H2 H 1.0548 0.6436 0.3753 0.026 Uiso 1 1 calc R . . C3 C 1.1148(5) 0.5532(2) 0.43066(19) 0.0353(9) Uani 1 1 d . . . H3A H 1.0272 0.5267 0.4300 0.053 Uiso 1 1 calc R . . H3B H 1.1135 0.5804 0.4701 0.053 Uiso 1 1 calc R . . H3C H 1.1951 0.5188 0.4315 0.053 Uiso 1 1 calc R . . C4 C 1.2672(5) 0.6416(3) 0.3634(2) 0.0453(11) Uani 1 1 d . . . H4A H 1.3427 0.6059 0.3553 0.068 Uiso 1 1 calc R . . H4B H 1.2837 0.6642 0.4043 0.068 Uiso 1 1 calc R . . H4C H 1.2659 0.6787 0.3264 0.068 Uiso 1 1 calc R . . C5 C 1.1607(4) 0.50925(18) 0.28468(17) 0.0213(7) Uani 1 1 d . . . C6 C 1.2638(4) 0.4606(2) 0.3213(2) 0.0338(9) Uani 1 1 d . . . H6A H 1.3026 0.4246 0.2922 0.051 Uiso 1 1 calc R . . H6B H 1.2160 0.4360 0.3600 0.051 Uiso 1 1 calc R . . H6C H 1.3403 0.4893 0.3355 0.051 Uiso 1 1 calc R . . C7 C 1.1052(4) 0.49989(18) 0.22557(18) 0.0237(8) Uani 1 1 d . . . C8 C 0.9202(4) 0.57130(19) 0.15550(16) 0.0210(7) Uani 1 1 d . . . H8 H 0.8535 0.6121 0.1653 0.025 Uiso 1 1 calc R . . C9 C 1.0068(4) 0.5964(2) 0.09412(18) 0.0301(9) Uani 1 1 d . . . H9A H 1.0633 0.6375 0.1035 0.045 Uiso 1 1 calc R . . H9B H 0.9438 0.6111 0.0583 0.045 Uiso 1 1 calc R . . H9C H 1.0694 0.5567 0.0808 0.045 Uiso 1 1 calc R . . C10 C 0.8304(5) 0.5072(2) 0.14392(19) 0.0368(10) Uani 1 1 d . . . H10A H 0.8897 0.4695 0.1248 0.055 Uiso 1 1 calc R . . H10B H 0.7563 0.5229 0.1135 0.055 Uiso 1 1 calc R . . H10C H 0.7873 0.4879 0.1860 0.055 Uiso 1 1 calc R . . C11 C 1.1340(5) 0.4405(2) 0.1820(2) 0.0363(10) Uani 1 1 d . . . H11A H 1.2262 0.4179 0.1915 0.054 Uiso 1 1 calc R . . H11B H 1.1342 0.4598 0.1358 0.054 Uiso 1 1 calc R . . H11C H 1.0609 0.4043 0.1899 0.054 Uiso 1 1 calc R . . C12 C 0.5942(3) 0.76794(17) 0.11355(16) 0.0173(7) Uani 1 1 d . . . C13 C 0.7241(4) 0.87045(17) 0.05783(16) 0.0183(7) Uani 1 1 d . . . H13 H 0.7716 0.8647 0.1010 0.022 Uiso 1 1 calc R . . C14 C 0.6726(4) 0.94895(18) 0.04890(18) 0.0254(8) Uani 1 1 d . . . H14A H 0.6382 0.9590 0.0043 0.038 Uiso 1 1 calc R . . H14B H 0.7505 0.9809 0.0552 0.038 Uiso 1 1 calc R . . H14C H 0.5961 0.9575 0.0814 0.038 Uiso 1 1 calc R . . C15 C 0.8334(4) 0.85003(19) 0.00492(17) 0.0239(8) Uani 1 1 d . . . H15A H 0.8689 0.8006 0.0156 0.036 Uiso 1 1 calc R . . H15B H 0.9116 0.8835 0.0032 0.036 Uiso 1 1 calc R . . H15C H 0.7899 0.8528 -0.0381 0.036 Uiso 1 1 calc R . . C16 C 0.5032(4) 0.81341(18) 0.01721(16) 0.0195(7) Uani 1 1 d . . . C17 C 0.4843(4) 0.86034(19) -0.04477(17) 0.0260(8) Uani 1 1 d . . . H17A H 0.4183 0.8381 -0.0724 0.039 Uiso 1 1 calc R . . H17B H 0.5754 0.8659 -0.0688 0.039 Uiso 1 1 calc R . . H17C H 0.4470 0.9079 -0.0339 0.039 Uiso 1 1 calc R . . C18 C 0.4235(4) 0.75683(19) 0.04064(16) 0.0218(7) Uani 1 1 d . . . C19 C 0.4303(4) 0.6678(2) 0.14352(18) 0.0287(8) Uani 1 1 d . . . H19 H 0.5054 0.6578 0.1763 0.034 Uiso 1 1 calc R . . C20 C 0.4199(5) 0.5986(2) 0.1104(2) 0.0405(10) Uani 1 1 d . . . H20A H 0.3378 0.6016 0.0827 0.061 Uiso 1 1 calc R . . H20B H 0.4097 0.5581 0.1440 0.061 Uiso 1 1 calc R . . H20C H 0.5054 0.5909 0.0829 0.061 Uiso 1 1 calc R . . C21 C 0.3040(5) 0.6903(2) 0.1834(2) 0.0399(10) Uani 1 1 d . . . H21A H 0.3300 0.7271 0.2124 0.060 Uiso 1 1 calc R . . H21B H 0.2674 0.6482 0.2102 0.060 Uiso 1 1 calc R . . H21C H 0.2314 0.7102 0.1538 0.060 Uiso 1 1 calc R . . C22 C 0.2967(4) 0.7290(2) 0.01055(19) 0.0326(9) Uani 1 1 d . . . H22A H 0.2714 0.7613 -0.0278 0.049 Uiso 1 1 calc R . . H22B H 0.2178 0.7271 0.0432 0.049 Uiso 1 1 calc R . . H22C H 0.3178 0.6804 -0.0035 0.049 Uiso 1 1 calc R . . C23 C 0.5635(3) 0.75914(17) 0.40773(15) 0.0155(7) Uani 1 1 d . . . C24 C 0.4607(4) 0.70681(18) 0.50162(16) 0.0193(7) Uani 1 1 d . . . C25 C 0.4389(4) 0.6547(2) 0.56057(17) 0.0271(8) Uani 1 1 d . . . H25A H 0.3698 0.6752 0.5916 0.041 Uiso 1 1 calc R . . H25B H 0.5284 0.6453 0.5823 0.041 Uiso 1 1 calc R . . H25C H 0.4040 0.6093 0.5466 0.041 Uiso 1 1 calc R . . C26 C 0.3827(4) 0.76675(18) 0.48384(16) 0.0197(7) Uani 1 1 d . . . C27 C 0.4040(4) 0.86651(18) 0.38867(17) 0.0220(7) Uani 1 1 d . . . H27 H 0.4829 0.8790 0.3561 0.026 Uiso 1 1 calc R . . C28 C 0.3841(4) 0.9302(2) 0.43091(19) 0.0324(9) Uani 1 1 d . . . H28A H 0.2973 0.9247 0.4583 0.049 Uiso 1 1 calc R . . H28B H 0.3778 0.9751 0.4023 0.049 Uiso 1 1 calc R . . H28C H 0.4645 0.9320 0.4594 0.049 Uiso 1 1 calc R . . C29 C 0.2770(4) 0.8546(2) 0.3486(2) 0.0358(10) Uani 1 1 d . . . H29A H 0.3015 0.8190 0.3165 0.054 Uiso 1 1 calc R . . H29B H 0.2477 0.9003 0.3253 0.054 Uiso 1 1 calc R . . H29C H 0.1995 0.8366 0.3782 0.054 Uiso 1 1 calc R . . C30 C 0.2492(4) 0.7932(2) 0.51645(18) 0.0287(8) Uani 1 1 d . . . H30A H 0.2184 0.7575 0.5518 0.043 Uiso 1 1 calc R . . H30B H 0.1762 0.8003 0.4838 0.043 Uiso 1 1 calc R . . H30C H 0.2655 0.8392 0.5352 0.043 Uiso 1 1 calc R . . C31 C 0.6850(4) 0.64711(17) 0.45299(16) 0.0199(7) Uani 1 1 d . . . H31 H 0.7358 0.6552 0.4090 0.024 Uiso 1 1 calc R . . C32 C 0.6306(4) 0.57071(19) 0.45649(19) 0.0292(9) Uani 1 1 d . . . H32A H 0.5952 0.5570 0.5016 0.044 Uiso 1 1 calc R . . H32B H 0.7073 0.5373 0.4443 0.044 Uiso 1 1 calc R . . H32C H 0.5542 0.5686 0.4258 0.044 Uiso 1 1 calc R . . C33 C 0.7917(4) 0.6584(2) 0.50461(18) 0.0265(8) Uani 1 1 d . . . H33A H 0.8311 0.7066 0.4962 0.040 Uiso 1 1 calc R . . H33B H 0.8675 0.6217 0.5022 0.040 Uiso 1 1 calc R . . H33C H 0.7452 0.6542 0.5487 0.040 Uiso 1 1 calc R . . C34 C 0.9897(3) 0.92699(17) 0.25891(16) 0.0179(7) Uani 1 1 d . . . C35 C 1.0365(4) 1.03989(19) 0.28651(19) 0.0270(8) Uani 1 1 d . . . C36 C 1.1251(4) 1.02498(19) 0.23532(18) 0.0252(8) Uani 1 1 d . . . C37 C 1.1648(4) 0.91472(19) 0.16552(18) 0.0243(8) Uani 1 1 d . . . H37 H 1.1362 0.8633 0.1745 0.029 Uiso 1 1 calc R . . C38 C 1.1083(4) 0.9407(2) 0.09904(19) 0.0352(9) Uani 1 1 d . . . H38A H 1.0053 0.9384 0.1012 0.053 Uiso 1 1 calc R . . H38B H 1.1469 0.9098 0.0653 0.053 Uiso 1 1 calc R . . H38C H 1.1360 0.9907 0.0876 0.053 Uiso 1 1 calc R . . C39 C 1.3248(4) 0.9141(2) 0.1651(2) 0.0407(10) Uani 1 1 d . . . H39A H 1.3586 0.9614 0.1475 0.061 Uiso 1 1 calc R . . H39B H 1.3628 0.8767 0.1372 0.061 Uiso 1 1 calc R . . H39C H 1.3562 0.9037 0.2102 0.061 Uiso 1 1 calc R . . C40 C 1.2325(4) 1.0737(2) 0.1997(2) 0.0389(10) Uani 1 1 d . . . H40A H 1.2199 1.1226 0.2144 0.058 Uiso 1 1 calc R . . H40B H 1.2200 1.0749 0.1520 0.058 Uiso 1 1 calc R . . H40C H 1.3274 1.0551 0.2096 0.058 Uiso 1 1 calc R . . C41 C 1.0131(5) 1.1100(2) 0.3172(2) 0.0400(10) Uani 1 1 d . . . H41A H 1.0928 1.1414 0.3052 0.060 Uiso 1 1 calc R . . H41B H 1.0049 1.1011 0.3653 0.060 Uiso 1 1 calc R . . H41C H 0.9262 1.1336 0.3012 0.060 Uiso 1 1 calc R . . C42 C 0.8542(4) 0.96555(18) 0.35749(16) 0.0207(7) Uani 1 1 d . . . H42 H 0.8135 0.9172 0.3529 0.025 Uiso 1 1 calc R . . C43 C 0.9306(5) 0.9592(2) 0.42244(19) 0.0360(10) Uani 1 1 d . . . H43A H 1.0086 0.9237 0.4196 0.054 Uiso 1 1 calc R . . H43B H 0.8647 0.9433 0.4587 0.054 Uiso 1 1 calc R . . H43C H 0.9675 1.0063 0.4306 0.054 Uiso 1 1 calc R . . C44 C 0.7312(4) 1.0191(2) 0.35743(19) 0.0320(9) Uani 1 1 d . . . H44A H 0.7644 1.0667 0.3664 0.048 Uiso 1 1 calc R . . H44B H 0.6608 1.0030 0.3916 0.048 Uiso 1 1 calc R . . H44C H 0.6887 1.0222 0.3142 0.048 Uiso 1 1 calc R . . C45 C 0.8682(5) 0.1093(2) 0.13928(19) 0.0365(10) Uani 1 1 d . . . H45 H 0.9280 0.0747 0.1192 0.044 Uiso 1 1 calc R . . C46 C 0.9006(4) 0.1815(2) 0.13299(19) 0.0370(10) Uani 1 1 d . . . H46 H 0.9832 0.1968 0.1086 0.044 Uiso 1 1 calc R . . C47 C 0.8132(4) 0.2319(2) 0.16213(17) 0.0290(8) Uani 1 1 d . . . H47 H 0.8376 0.2814 0.1569 0.035 Uiso 1 1 calc R . . C48 C 0.6899(4) 0.21305(19) 0.19915(16) 0.0215(7) Uani 1 1 d . . . C49 C 0.6783(4) 0.33533(18) 0.26448(16) 0.0204(7) Uani 1 1 d . . . C50 C 0.8095(4) 0.3203(2) 0.29136(18) 0.0283(8) Uani 1 1 d . . . H50 H 0.8520 0.2738 0.2870 0.034 Uiso 1 1 calc R . . C51 C 0.8804(4) 0.3699(2) 0.32400(19) 0.0342(9) Uani 1 1 d . . . H51 H 0.9702 0.3573 0.3409 0.041 Uiso 1 1 calc R . . C52 C 0.8215(4) 0.4375(2) 0.33219(19) 0.0337(10) Uani 1 1 d . . . H52 H 0.8704 0.4717 0.3545 0.040 Uiso 1 1 calc R . . C53 C 0.3561(4) 0.3681(2) 0.05276(18) 0.0310(9) Uani 1 1 d . . . H53 H 0.3081 0.3870 0.0149 0.037 Uiso 1 1 calc R . . C54 C 0.3121(4) 0.3053(2) 0.08805(18) 0.0290(9) Uani 1 1 d . . . H54 H 0.2331 0.2808 0.0744 0.035 Uiso 1 1 calc R . . C55 C 0.3830(4) 0.27817(19) 0.14317(17) 0.0247(8) Uani 1 1 d . . . H55 H 0.3515 0.2347 0.1662 0.030 Uiso 1 1 calc R . . C56 C 0.4995(4) 0.31200(18) 0.16663(17) 0.0211(7) Uani 1 1 d . . . C57 C 0.7484(4) 0.0880(2) 0.17487(18) 0.0323(9) Uani 1 1 d . . . H57 H 0.7252 0.0384 0.1796 0.039 Uiso 1 1 calc R . . C58 C 0.6607(4) 0.13933(19) 0.20407(17) 0.0241(8) Uani 1 1 d . . . H58 H 0.5780 0.1235 0.2282 0.029 Uiso 1 1 calc R . . C59 C 0.6221(4) 0.40459(19) 0.27450(17) 0.0240(8) Uani 1 1 d . . . H59 H 0.5324 0.4178 0.2578 0.029 Uiso 1 1 calc R . . C60 C 0.6917(4) 0.4548(2) 0.30773(18) 0.0288(9) Uani 1 1 d . . . H60 H 0.6493 0.5009 0.3135 0.035 Uiso 1 1 calc R . . C61 C 0.4802(4) 0.24219(17) 0.28961(16) 0.0189(7) Uani 1 1 d . . . C62 C 0.3394(4) 0.26392(18) 0.29960(17) 0.0227(8) Uani 1 1 d . . . H62 H 0.2986 0.2977 0.2680 0.027 Uiso 1 1 calc R . . C63 C 0.2566(4) 0.2380(2) 0.35397(19) 0.0294(9) Uani 1 1 d . . . H63 H 0.1620 0.2551 0.3591 0.035 Uiso 1 1 calc R . . C64 C 0.3099(4) 0.1882(2) 0.40008(19) 0.0308(9) Uani 1 1 d . . . H64 H 0.2530 0.1700 0.4369 0.037 Uiso 1 1 calc R . . C65 C 0.4486(4) 0.1648(2) 0.39196(18) 0.0287(8) Uani 1 1 d . . . H65 H 0.4872 0.1298 0.4233 0.034 Uiso 1 1 calc R . . C66 C 0.5314(4) 0.19184(18) 0.33873(17) 0.0237(8) Uani 1 1 d . . . H66 H 0.6269 0.1757 0.3351 0.028 Uiso 1 1 calc R . . C67 C 0.5409(4) 0.37477(19) 0.12924(17) 0.0263(8) Uani 1 1 d . . . H67 H 0.6200 0.3995 0.1422 0.032 Uiso 1 1 calc R . . C68 C 0.4705(4) 0.4024(2) 0.07364(18) 0.0322(9) Uani 1 1 d . . . H68 H 0.5020 0.4455 0.0499 0.039 Uiso 1 1 calc R . . B1 B 0.5863(4) 0.2757(2) 0.22990(19) 0.0193(8) Uani 1 1 d . . . 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 0.0184(2) 0.0134(2) 0.0128(2) 0.00061(17) -0.00115(17) 0.00162(17) Co2 0.0196(2) 0.0158(2) 0.0102(2) 0.00117(17) -0.00144(17) 0.00079(17) Co3 0.0179(2) 0.0148(2) 0.0106(2) 0.00046(17) 0.00064(17) -0.00053(17) Co4 0.0171(2) 0.0133(2) 0.0143(2) 0.00184(17) -0.00002(17) -0.00064(17) S1 0.0211(4) 0.0172(4) 0.0157(4) 0.0022(3) 0.0013(3) 0.0011(3) S2 0.0205(4) 0.0171(4) 0.0123(4) 0.0000(3) -0.0016(3) -0.0014(3) S3 0.0189(4) 0.0181(4) 0.0134(4) 0.0007(3) -0.0005(3) 0.0009(3) S4 0.0206(4) 0.0130(4) 0.0166(4) 0.0005(3) -0.0021(3) 0.0003(3) N1 0.0189(15) 0.0127(13) 0.0190(14) 0.0000(11) -0.0025(11) 0.0015(11) N2 0.0217(15) 0.0160(14) 0.0181(14) -0.0021(11) 0.0007(12) -0.0024(11) N3 0.0205(15) 0.0164(14) 0.0108(13) -0.0007(11) 0.0000(11) 0.0016(11) N4 0.0241(16) 0.0199(14) 0.0121(14) 0.0014(11) -0.0016(11) -0.0013(12) N5 0.0224(15) 0.0160(14) 0.0132(14) -0.0015(11) 0.0007(11) 0.0000(11) N6 0.0207(15) 0.0195(14) 0.0127(13) 0.0007(11) 0.0004(11) 0.0021(12) N7 0.0212(15) 0.0162(14) 0.0205(15) 0.0000(12) -0.0033(12) -0.0023(11) N8 0.0180(15) 0.0192(14) 0.0208(15) 0.0063(12) -0.0028(12) -0.0032(11) C1 0.0169(17) 0.0153(16) 0.0161(16) 0.0001(13) 0.0028(13) -0.0008(13) C2 0.028(2) 0.0190(17) 0.0182(17) -0.0011(14) -0.0075(14) 0.0040(14) C3 0.044(3) 0.037(2) 0.024(2) 0.0013(17) -0.0003(17) -0.0024(19) C4 0.057(3) 0.052(3) 0.029(2) -0.006(2) -0.011(2) -0.024(2) C5 0.0213(19) 0.0165(17) 0.0255(19) 0.0004(14) 0.0029(14) -0.0002(14) C6 0.038(2) 0.0226(19) 0.040(2) -0.0010(17) -0.0029(18) 0.0112(17) C7 0.0248(19) 0.0175(17) 0.028(2) -0.0022(15) 0.0050(15) 0.0004(14) C8 0.0244(19) 0.0233(18) 0.0160(17) -0.0038(14) -0.0012(14) -0.0054(14) C9 0.036(2) 0.032(2) 0.0223(19) -0.0028(16) 0.0010(16) -0.0068(17) C10 0.045(3) 0.046(2) 0.021(2) -0.0034(18) -0.0026(17) -0.022(2) C11 0.049(3) 0.024(2) 0.036(2) -0.0082(17) 0.0005(19) 0.0071(18) C12 0.0198(18) 0.0178(16) 0.0141(16) -0.0017(13) 0.0003(13) 0.0023(13) C13 0.0263(19) 0.0158(16) 0.0124(16) 0.0012(13) -0.0016(13) -0.0014(14) C14 0.034(2) 0.0152(17) 0.0258(19) 0.0023(15) 0.0050(16) 0.0001(15) C15 0.027(2) 0.0274(19) 0.0170(17) 0.0001(15) 0.0019(14) -0.0020(15) C16 0.0238(19) 0.0220(18) 0.0132(16) -0.0035(14) -0.0050(14) 0.0059(14) C17 0.036(2) 0.0272(19) 0.0146(17) 0.0012(15) -0.0065(15) 0.0043(16) C18 0.0252(19) 0.0252(18) 0.0157(17) -0.0052(14) -0.0042(14) 0.0027(15) C19 0.035(2) 0.028(2) 0.0226(19) 0.0051(16) 0.0009(16) -0.0095(16) C20 0.050(3) 0.029(2) 0.042(3) 0.0010(19) 0.004(2) -0.0070(19) C21 0.038(2) 0.046(3) 0.036(2) -0.004(2) 0.0105(19) -0.011(2) C22 0.035(2) 0.039(2) 0.026(2) -0.0048(17) -0.0102(17) -0.0053(18) C23 0.0194(17) 0.0158(16) 0.0119(15) -0.0022(13) -0.0047(13) -0.0001(13) C24 0.0245(19) 0.0212(17) 0.0119(16) -0.0009(13) 0.0032(13) -0.0034(14) C25 0.037(2) 0.0278(19) 0.0158(18) 0.0009(15) 0.0070(15) -0.0027(16) C26 0.0234(19) 0.0245(18) 0.0108(16) -0.0005(14) 0.0011(13) -0.0024(14) C27 0.0218(19) 0.0235(18) 0.0193(17) 0.0051(14) 0.0016(14) 0.0041(14) C28 0.040(2) 0.026(2) 0.030(2) 0.0008(16) 0.0044(18) 0.0031(17) C29 0.035(2) 0.039(2) 0.033(2) 0.0030(18) -0.0124(18) 0.0042(18) C30 0.024(2) 0.037(2) 0.0242(19) -0.0021(16) 0.0042(15) 0.0024(16) C31 0.029(2) 0.0173(17) 0.0131(16) 0.0002(13) 0.0020(14) 0.0036(14) C32 0.044(2) 0.0180(18) 0.026(2) -0.0024(15) -0.0022(17) 0.0023(16) C33 0.030(2) 0.0257(19) 0.0234(19) 0.0024(15) -0.0022(15) 0.0049(16) C34 0.0156(17) 0.0193(17) 0.0186(17) 0.0022(14) -0.0046(13) 0.0010(13) C35 0.030(2) 0.0214(18) 0.030(2) 0.0020(15) -0.0094(16) -0.0088(15) C36 0.025(2) 0.0211(18) 0.030(2) 0.0038(15) -0.0081(16) -0.0075(15) C37 0.0205(19) 0.0240(18) 0.0272(19) 0.0032(15) 0.0052(15) -0.0001(15) C38 0.036(2) 0.043(2) 0.026(2) -0.0021(18) 0.0016(17) 0.0031(19) C39 0.024(2) 0.050(3) 0.046(3) 0.001(2) 0.0074(18) 0.0038(19) C40 0.040(2) 0.034(2) 0.043(3) 0.0023(19) 0.0012(19) -0.0194(19) C41 0.057(3) 0.025(2) 0.039(2) -0.0084(18) -0.001(2) -0.0161(19) C42 0.028(2) 0.0183(17) 0.0158(17) 0.0015(14) -0.0008(14) -0.0029(14) C43 0.043(3) 0.044(2) 0.021(2) -0.0026(18) -0.0080(17) -0.0018(19) C44 0.038(2) 0.027(2) 0.029(2) -0.0015(16) 0.0051(17) 0.0069(17) C45 0.045(3) 0.041(2) 0.024(2) -0.0124(18) -0.0078(18) 0.023(2) C46 0.037(2) 0.053(3) 0.021(2) -0.0078(18) 0.0015(17) 0.012(2) C47 0.035(2) 0.034(2) 0.0184(18) -0.0014(16) -0.0008(16) 0.0044(17) C48 0.026(2) 0.0255(18) 0.0132(16) -0.0027(14) -0.0052(14) 0.0046(15) C49 0.0265(19) 0.0219(18) 0.0127(16) -0.0024(13) 0.0047(14) -0.0035(14) C50 0.026(2) 0.035(2) 0.0247(19) -0.0095(16) 0.0013(16) -0.0034(16) C51 0.024(2) 0.051(3) 0.029(2) -0.0105(19) 0.0015(16) -0.0069(18) C52 0.041(2) 0.039(2) 0.024(2) -0.0122(17) 0.0092(17) -0.0247(19) C53 0.043(2) 0.031(2) 0.0196(19) -0.0059(16) -0.0091(17) 0.0105(18) C54 0.034(2) 0.030(2) 0.025(2) -0.0137(16) -0.0056(16) 0.0011(16) C55 0.032(2) 0.0196(18) 0.0229(19) -0.0044(15) -0.0024(15) -0.0009(15) C56 0.0256(19) 0.0176(17) 0.0202(18) -0.0045(14) 0.0004(14) 0.0034(14) C57 0.051(3) 0.028(2) 0.0196(19) -0.0082(16) -0.0148(18) 0.0133(18) C58 0.032(2) 0.0245(19) 0.0161(17) -0.0037(14) -0.0078(15) 0.0059(15) C59 0.029(2) 0.0250(19) 0.0182(18) -0.0044(15) 0.0046(15) -0.0048(15) C60 0.044(2) 0.0217(18) 0.0213(19) -0.0043(15) 0.0091(17) -0.0094(16) C61 0.0258(19) 0.0141(16) 0.0178(17) -0.0063(13) -0.0020(14) -0.0036(14) C62 0.031(2) 0.0157(17) 0.0221(18) -0.0041(14) -0.0024(15) -0.0008(14) C63 0.026(2) 0.030(2) 0.033(2) -0.0140(17) 0.0049(16) -0.0041(16) C64 0.039(2) 0.030(2) 0.024(2) -0.0068(16) 0.0064(17) -0.0121(17) C65 0.039(2) 0.0247(19) 0.0226(19) 0.0006(15) -0.0018(16) -0.0040(16) C66 0.029(2) 0.0205(18) 0.0224(18) -0.0052(15) -0.0003(15) -0.0004(15) C67 0.036(2) 0.0243(19) 0.0184(18) -0.0007(15) -0.0018(15) -0.0052(16) C68 0.051(3) 0.024(2) 0.0205(19) 0.0046(16) -0.0039(17) -0.0009(18) B1 0.025(2) 0.0151(18) 0.0173(19) -0.0024(15) -0.0009(16) 0.0023(15) _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 C1 1.977(3) . ? Co1 S2 2.2092(9) . ? Co1 S1 2.2206(9) . ? Co1 S4 2.2230(9) . ? Co1 Co4 2.6221(6) . ? Co1 Co2 2.6606(6) . ? Co1 Co3 2.6822(6) . ? Co2 C12 1.984(3) . ? Co2 S3 2.2087(9) . ? Co2 S2 2.2268(9) . ? Co2 S1 2.2307(9) . ? Co2 Co4 2.6631(6) . ? Co2 Co3 2.6840(6) . ? Co3 C23 1.984(3) . ? Co3 S2 2.2035(9) . ? Co3 S3 2.2317(9) . ? Co3 S4 2.2378(9) . ? Co3 Co4 2.6575(6) . ? Co4 C34 1.964(3) . ? Co4 S1 2.2041(9) . ? Co4 S4 2.2095(9) . ? Co4 S3 2.2271(9) . ? N1 C1 1.359(4) . ? N1 C5 1.388(4) . ? N1 C2 1.493(4) . ? N2 C1 1.351(4) . ? N2 C7 1.405(4) . ? N2 C8 1.485(4) . ? N3 C12 1.353(4) . ? N3 C16 1.393(4) . ? N3 C13 1.480(4) . ? N4 C12 1.354(4) . ? N4 C18 1.394(4) . ? N4 C19 1.478(4) . ? N5 C23 1.363(4) . ? N5 C24 1.393(4) . ? N5 C31 1.477(4) . ? N6 C23 1.361(4) . ? N6 C26 1.398(4) . ? N6 C27 1.480(4) . ? N7 C34 1.354(4) . ? N7 C35 1.399(4) . ? N7 C42 1.478(4) . ? N8 C34 1.370(4) . ? N8 C36 1.397(4) . ? N8 C37 1.481(5) . ? C2 C4 1.501(5) . ? C2 C3 1.508(5) . ? C2 H2 1.0000 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C7 1.357(5) . ? C5 C6 1.496(5) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C11 1.479(5) . ? C8 C9 1.515(5) . ? C8 C10 1.522(5) . ? C8 H8 1.0000 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C13 C14 1.524(4) . ? C13 C15 1.525(5) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C18 1.357(5) . ? C16 C17 1.490(5) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C22 1.496(5) . ? C19 C21 1.488(6) . ? C19 C20 1.503(6) . ? C19 H19 1.0000 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C24 C26 1.354(5) . ? C24 C25 1.492(5) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C30 1.495(5) . ? C27 C29 1.515(5) . ? C27 C28 1.517(5) . ? C27 H27 1.0000 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.519(5) . ? C31 C33 1.519(5) . ? C31 H31 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C35 C36 1.352(5) . ? C35 C41 1.493(5) . ? C36 C40 1.507(5) . ? C37 C38 1.514(5) . ? C37 C39 1.520(5) . ? C37 H37 1.0000 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C44 1.513(5) . ? C42 C43 1.528(5) . ? C42 H42 1.0000 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C57 1.375(6) . ? C45 C46 1.379(6) . ? C45 H45 0.9500 . ? C46 C47 1.384(5) . ? C46 H46 0.9500 . ? C47 C48 1.404(5) . ? C47 H47 0.9500 . ? C48 C58 1.399(5) . ? C48 B1 1.646(5) . ? C49 C50 1.395(5) . ? C49 C59 1.404(5) . ? C49 B1 1.646(5) . ? C50 C51 1.382(5) . ? C50 H50 0.9500 . ? C51 C52 1.379(6) . ? C51 H51 0.9500 . ? C52 C60 1.371(6) . ? C52 H52 0.9500 . ? C53 C68 1.375(6) . ? C53 C54 1.386(6) . ? C53 H53 0.9500 . ? C54 C55 1.386(5) . ? C54 H54 0.9500 . ? C55 C56 1.406(5) . ? C55 H55 0.9500 . ? C56 C67 1.398(5) . ? C56 B1 1.647(5) . ? C57 C58 1.399(5) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C59 C60 1.389(5) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.398(5) . ? C61 C66 1.406(5) . ? C61 B1 1.641(5) . ? C62 C63 1.392(5) . ? C62 H62 0.9500 . ? C63 C64 1.368(6) . ? C63 H63 0.9500 . ? C64 C65 1.383(6) . ? C64 H64 0.9500 . ? C65 C66 1.382(5) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.394(5) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? 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 C1 Co1 S2 109.13(10) . . ? C1 Co1 S1 109.75(9) . . ? S2 Co1 S1 105.07(3) . . ? C1 Co1 S4 123.32(10) . . ? S2 Co1 S4 103.38(3) . . ? S1 Co1 S4 104.68(3) . . ? C1 Co1 Co4 149.03(9) . . ? S2 Co1 Co4 100.91(3) . . ? S1 Co1 Co4 53.37(2) . . ? S4 Co1 Co4 53.50(2) . . ? C1 Co1 Co2 134.99(10) . . ? S2 Co1 Co2 53.45(2) . . ? S1 Co1 Co2 53.47(3) . . ? S4 Co1 Co2 101.68(3) . . ? Co4 Co1 Co2 60.539(16) . . ? C1 Co1 Co3 147.77(9) . . ? S2 Co1 Co3 52.47(2) . . ? S1 Co1 Co3 101.26(3) . . ? S4 Co1 Co3 53.29(2) . . ? Co4 Co1 Co3 60.121(16) . . ? Co2 Co1 Co3 60.310(16) . . ? C12 Co2 S3 111.58(9) . . ? C12 Co2 S2 118.86(10) . . ? S3 Co2 S2 103.61(3) . . ? C12 Co2 S1 113.53(10) . . ? S3 Co2 S1 103.55(3) . . ? S2 Co2 S1 104.14(3) . . ? C12 Co2 Co1 147.42(9) . . ? S3 Co2 Co1 100.85(3) . . ? S2 Co2 Co1 52.84(2) . . ? S1 Co2 Co1 53.12(2) . . ? C12 Co2 Co4 141.92(10) . . ? S3 Co2 Co4 53.42(2) . . ? S2 Co2 Co4 99.21(3) . . ? S1 Co2 Co4 52.64(2) . . ? Co1 Co2 Co4 59.014(16) . . ? C12 Co2 Co3 145.28(10) . . ? S3 Co2 Co3 53.20(2) . . ? S2 Co2 Co3 52.32(2) . . ? S1 Co2 Co3 100.93(3) . . ? Co1 Co2 Co3 60.243(16) . . ? Co4 Co2 Co3 59.603(16) . . ? C23 Co3 S2 109.23(9) . . ? C23 Co3 S3 121.92(9) . . ? S2 Co3 S3 103.62(3) . . ? C23 Co3 S4 112.90(9) . . ? S2 Co3 S4 103.09(3) . . ? S3 Co3 S4 104.18(3) . . ? C23 Co3 Co4 150.23(9) . . ? S2 Co3 Co4 99.98(3) . . ? S3 Co3 Co4 53.33(2) . . ? S4 Co3 Co4 52.82(2) . . ? C23 Co3 Co1 138.40(9) . . ? S2 Co3 Co1 52.66(2) . . ? S3 Co3 Co1 99.59(3) . . ? S4 Co3 Co1 52.79(2) . . ? Co4 Co3 Co1 58.817(16) . . ? C23 Co3 Co2 145.63(9) . . ? S2 Co3 Co2 53.11(2) . . ? S3 Co3 Co2 52.42(2) . . ? S4 Co3 Co2 100.57(3) . . ? Co4 Co3 Co2 59.807(16) . . ? Co1 Co3 Co2 59.447(16) . . ? C34 Co4 S1 122.43(10) . . ? C34 Co4 S4 110.15(10) . . ? S1 Co4 S4 105.69(3) . . ? C34 Co4 S3 108.13(10) . . ? S1 Co4 S3 103.82(3) . . ? S4 Co4 S3 105.28(3) . . ? C34 Co4 Co1 149.60(9) . . ? S1 Co4 Co1 53.95(2) . . ? S4 Co4 Co1 53.97(2) . . ? S3 Co4 Co1 101.53(3) . . ? C34 Co4 Co3 135.03(10) . . ? S1 Co4 Co3 102.47(3) . . ? S4 Co4 Co3 53.80(3) . . ? S3 Co4 Co3 53.50(2) . . ? Co1 Co4 Co3 61.061(16) . . ? C34 Co4 Co2 146.60(9) . . ? S1 Co4 Co2 53.56(3) . . ? S4 Co4 Co2 101.97(3) . . ? S3 Co4 Co2 52.79(2) . . ? Co1 Co4 Co2 60.447(16) . . ? Co3 Co4 Co2 60.591(16) . . ? Co4 S1 Co1 72.68(3) . . ? Co4 S1 Co2 73.81(3) . . ? Co1 S1 Co2 73.41(3) . . ? Co3 S2 Co1 74.87(3) . . ? Co3 S2 Co2 74.57(3) . . ? Co1 S2 Co2 73.71(3) . . ? Co2 S3 Co4 73.79(3) . . ? Co2 S3 Co3 74.38(3) . . ? Co4 S3 Co3 73.17(3) . . ? Co4 S4 Co1 72.53(3) . . ? Co4 S4 Co3 73.39(3) . . ? Co1 S4 Co3 73.92(3) . . ? C1 N1 C5 111.0(3) . . ? C1 N1 C2 122.4(3) . . ? C5 N1 C2 126.6(3) . . ? C1 N2 C7 111.0(3) . . ? C1 N2 C8 122.5(3) . . ? C7 N2 C8 126.6(3) . . ? C12 N3 C16 111.3(3) . . ? C12 N3 C13 121.5(3) . . ? C16 N3 C13 127.1(3) . . ? C12 N4 C18 111.2(3) . . ? C12 N4 C19 122.3(3) . . ? C18 N4 C19 126.5(3) . . ? C23 N5 C24 110.9(3) . . ? C23 N5 C31 121.9(3) . . ? C24 N5 C31 127.2(3) . . ? C23 N6 C26 110.8(3) . . ? C23 N6 C27 122.0(3) . . ? C26 N6 C27 127.1(3) . . ? C34 N7 C35 111.1(3) . . ? C34 N7 C42 122.0(3) . . ? C35 N7 C42 126.6(3) . . ? C34 N8 C36 110.1(3) . . ? C34 N8 C37 121.7(3) . . ? C36 N8 C37 128.2(3) . . ? N2 C1 N1 105.0(3) . . ? N2 C1 Co1 126.7(2) . . ? N1 C1 Co1 128.1(2) . . ? N1 C2 C4 111.4(3) . . ? N1 C2 C3 113.2(3) . . ? C4 C2 C3 112.8(3) . . ? N1 C2 H2 106.3 . . ? C4 C2 H2 106.3 . . ? C3 C2 H2 106.3 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C7 C5 N1 107.0(3) . . ? C7 C5 C6 127.6(3) . . ? N1 C5 C6 125.3(3) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 N2 106.0(3) . . ? C5 C7 C11 128.3(3) . . ? N2 C7 C11 125.6(3) . . ? N2 C8 C9 112.1(3) . . ? N2 C8 C10 112.6(3) . . ? C9 C8 C10 111.9(3) . . ? N2 C8 H8 106.6 . . ? C9 C8 H8 106.6 . . ? C10 C8 H8 106.6 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C7 C11 H11A 109.5 . . ? C7 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C7 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N3 C12 N4 104.7(3) . . ? N3 C12 Co2 125.0(2) . . ? N4 C12 Co2 129.8(2) . . ? N3 C13 C14 112.4(3) . . ? N3 C13 C15 110.5(3) . . ? C14 C13 C15 113.3(3) . . ? N3 C13 H13 106.7 . . ? C14 C13 H13 106.7 . . ? C15 C13 H13 106.7 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C18 C16 N3 106.3(3) . . ? C18 C16 C17 127.2(3) . . ? N3 C16 C17 126.5(3) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 N4 106.4(3) . . ? C16 C18 C22 127.5(3) . . ? N4 C18 C22 126.0(3) . . ? N4 C19 C21 110.8(3) . . ? N4 C19 C20 114.0(3) . . ? C21 C19 C20 116.3(3) . . ? N4 C19 H19 104.8 . . ? C21 C19 H19 104.8 . . ? C20 C19 H19 104.8 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C18 C22 H22A 109.5 . . ? C18 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C18 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N6 C23 N5 104.8(3) . . ? N6 C23 Co3 130.8(2) . . ? N5 C23 Co3 124.1(2) . . ? C26 C24 N5 106.9(3) . . ? C26 C24 C25 128.1(3) . . ? N5 C24 C25 125.0(3) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 N6 106.6(3) . . ? C24 C26 C30 127.8(3) . . ? N6 C26 C30 125.6(3) . . ? N6 C27 C29 111.2(3) . . ? N6 C27 C28 113.0(3) . . ? C29 C27 C28 113.0(3) . . ? N6 C27 H27 106.3 . . ? C29 C27 H27 106.3 . . ? C28 C27 H27 106.3 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C26 C30 H30A 109.5 . . ? C26 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C26 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N5 C31 C32 112.6(3) . . ? N5 C31 C33 110.9(3) . . ? C32 C31 C33 113.6(3) . . ? N5 C31 H31 106.4 . . ? C32 C31 H31 106.4 . . ? C33 C31 H31 106.4 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N7 C34 N8 105.1(3) . . ? N7 C34 Co4 125.4(2) . . ? N8 C34 Co4 129.3(2) . . ? C36 C35 N7 106.3(3) . . ? C36 C35 C41 128.2(3) . . ? N7 C35 C41 125.0(3) . . ? C35 C36 N8 107.4(3) . . ? C35 C36 C40 127.8(3) . . ? N8 C36 C40 124.7(3) . . ? N8 C37 C38 110.6(3) . . ? N8 C37 C39 113.8(3) . . ? C38 C37 C39 112.3(3) . . ? N8 C37 H37 106.6 . . ? C38 C37 H37 106.6 . . ? C39 C37 H37 106.6 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C36 C40 H40A 109.5 . . ? C36 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C36 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C35 C41 H41A 109.5 . . ? C35 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C35 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? N7 C42 C44 113.4(3) . . ? N7 C42 C43 110.9(3) . . ? C44 C42 C43 113.1(3) . . ? N7 C42 H42 106.3 . . ? C44 C42 H42 106.3 . . ? C43 C42 H42 106.3 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C57 C45 C46 119.2(4) . . ? C57 C45 H45 120.4 . . ? C46 C45 H45 120.4 . . ? C45 C46 C47 120.3(4) . . ? C45 C46 H46 119.8 . . ? C47 C46 H46 119.8 . . ? C46 C47 C48 122.8(4) . . ? C46 C47 H47 118.6 . . ? C48 C47 H47 118.6 . . ? C58 C48 C47 115.1(3) . . ? C58 C48 B1 124.2(3) . . ? C47 C48 B1 120.6(3) . . ? C50 C49 C59 114.6(3) . . ? C50 C49 B1 124.1(3) . . ? C59 C49 B1 121.1(3) . . ? C51 C50 C49 122.9(4) . . ? C51 C50 H50 118.5 . . ? C49 C50 H50 118.5 . . ? C52 C51 C50 120.4(4) . . ? C52 C51 H51 119.8 . . ? C50 C51 H51 119.8 . . ? C60 C52 C51 119.1(3) . . ? C60 C52 H52 120.4 . . ? C51 C52 H52 120.4 . . ? C68 C53 C54 118.7(3) . . ? C68 C53 H53 120.7 . . ? C54 C53 H53 120.7 . . ? C55 C54 C53 120.1(4) . . ? C55 C54 H54 119.9 . . ? C53 C54 H54 119.9 . . ? C54 C55 C56 123.0(3) . . ? C54 C55 H55 118.5 . . ? C56 C55 H55 118.5 . . ? C67 C56 C55 114.9(3) . . ? C67 C56 B1 123.4(3) . . ? C55 C56 B1 121.5(3) . . ? C45 C57 C58 120.0(4) . . ? C45 C57 H57 120.0 . . ? C58 C57 H57 120.0 . . ? C57 C58 C48 122.6(4) . . ? C57 C58 H58 118.7 . . ? C48 C58 H58 118.7 . . ? C60 C59 C49 123.0(4) . . ? C60 C59 H59 118.5 . . ? C49 C59 H59 118.5 . . ? C52 C60 C59 119.9(4) . . ? C52 C60 H60 120.0 . . ? C59 C60 H60 120.0 . . ? C62 C61 C66 114.7(3) . . ? C62 C61 B1 124.8(3) . . ? C66 C61 B1 120.4(3) . . ? C63 C62 C61 122.7(3) . . ? C63 C62 H62 118.7 . . ? C61 C62 H62 118.7 . . ? C64 C63 C62 120.8(4) . . ? C64 C63 H63 119.6 . . ? C62 C63 H63 119.6 . . ? C63 C64 C65 118.5(4) . . ? C63 C64 H64 120.7 . . ? C65 C64 H64 120.7 . . ? C66 C65 C64 120.5(4) . . ? C66 C65 H65 119.7 . . ? C64 C65 H65 119.7 . . ? C65 C66 C61 122.8(4) . . ? C65 C66 H66 118.6 . . ? C61 C66 H66 118.6 . . ? C68 C67 C56 122.5(4) . . ? C68 C67 H67 118.7 . . ? C56 C67 H67 118.7 . . ? C53 C68 C67 120.7(4) . . ? C53 C68 H68 119.6 . . ? C67 C68 H68 119.6 . . ? C61 B1 C49 104.6(3) . . ? C61 B1 C48 112.1(3) . . ? C49 B1 C48 111.0(3) . . ? C61 B1 C56 112.1(3) . . ? C49 B1 C56 112.4(3) . . ? C48 B1 C56 104.9(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.783 _refine_diff_density_min -0.362 _refine_diff_density_rms 0.093 #===END data_7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H126 Co8 P6 S8' _chemical_formula_weight 1689.29 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3518(6) _cell_length_b 12.4877(6) _cell_length_c 13.9495(7) _cell_angle_alpha 73.9600(10) _cell_angle_beta 84.7400(10) _cell_angle_gamma 64.2290(10) _cell_volume 1861.20(16) _cell_formula_units_Z 1 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 6495 _cell_measurement_theta_min 0.00 _cell_measurement_theta_max 0.00 _exptl_crystal_description PLATE _exptl_crystal_colour black _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.507 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 884 _exptl_absorpt_coefficient_mu 2.122 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.6762 _exptl_absorpt_correction_T_max 0.8486 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CC' _diffrn_measurement_method '\w, 0.3 deg' _diffrn_detector_area_resol_mean 836.6 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1 _diffrn_reflns_number 10593 _diffrn_reflns_av_R_equivalents 0.0176 _diffrn_reflns_av_sigmaI/netI 0.0320 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 25.01 _reflns_number_total 6534 _reflns_number_gt 5783 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0513P)^2^+1.7746P] 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_number_reflns 6534 _refine_ls_number_parameters 388 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0393 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.0940 _refine_ls_wR_factor_gt 0.0893 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 5.300 _refine_ls_shift/su_mean 0.104 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 Co 0.88072(3) 0.45736(4) 0.69032(3) 0.02428(11) Uani 1 1 d . . . Co2 Co 1.01048(4) 0.58299(4) 0.67855(3) 0.02423(11) Uani 1 1 d . . . Co3 Co 0.93564(3) 0.44055(4) 0.50585(3) 0.02493(11) Uani 1 1 d . . . Co4 Co 1.10432(3) 0.36075(4) 0.67528(3) 0.02467(11) Uani 1 1 d . . . S1 S 1.00102(7) 0.43825(7) 0.80285(6) 0.03003(18) Uani 1 1 d . . . S2 S 0.88214(7) 0.60923(7) 0.56145(6) 0.02556(17) Uani 1 1 d . . . S3 S 0.97879(7) 0.28715(7) 0.64407(6) 0.02634(17) Uani 1 1 d . . . S4 S 1.18945(7) 0.49126(7) 0.62332(6) 0.02596(17) Uani 1 1 d . . . P1 P 0.69823(7) 0.47546(8) 0.74081(6) 0.03041(19) Uani 1 1 d . . . P2 P 0.99962(8) 0.74865(7) 0.72081(6) 0.02885(19) Uani 1 1 d . . . P3 P 1.26404(7) 0.18916(7) 0.74456(6) 0.02696(18) Uani 1 1 d . . . C1 C 0.7062(4) 0.3653(4) 0.8646(3) 0.0561(11) Uani 1 1 d . . . H1 H 0.745(4) 0.390(4) 0.910(4) 0.067 Uiso 1 1 calc . . . C2 C 0.5876(4) 0.3778(4) 0.9131(4) 0.0746(16) Uani 1 1 d . . . H2A H 0.5480 0.3449 0.8790 0.112 Uiso 1 1 calc R . . H2B H 0.5356 0.4650 0.9080 0.112 Uiso 1 1 calc R . . H2C H 0.6027 0.3316 0.9835 0.112 Uiso 1 1 calc R . . C3 C 0.7896(5) 0.2361(4) 0.8721(4) 0.089(2) Uani 1 1 d . . . H3A H 0.8028 0.1891 0.9424 0.134 Uiso 1 1 calc R . . H3B H 0.8664 0.2318 0.8436 0.134 Uiso 1 1 calc R . . H3C H 0.7552 0.2011 0.8353 0.134 Uiso 1 1 calc R . . C4 C 0.6100(3) 0.4625(4) 0.6478(4) 0.0522(10) Uani 1 1 d . . . H4 H 0.617(4) 0.518(4) 0.583(4) 0.063 Uiso 1 1 calc . . . C5 C 0.4749(4) 0.5049(6) 0.6629(5) 0.0844(18) Uani 1 1 d . . . H5A H 0.4394 0.4902 0.6106 0.127 Uiso 1 1 calc R . . H5B H 0.4371 0.5931 0.6594 0.127 Uiso 1 1 calc R . . H5C H 0.4616 0.4585 0.7284 0.127 Uiso 1 1 calc R . . C6 C 0.6639(4) 0.3347(5) 0.6305(5) 0.0819(18) Uani 1 1 d . . . H6A H 0.6491 0.2772 0.6880 0.123 Uiso 1 1 calc R . . H6B H 0.7507 0.3069 0.6221 0.123 Uiso 1 1 calc R . . H6C H 0.6266 0.3376 0.5703 0.123 Uiso 1 1 calc R . . C7 C 0.5998(3) 0.6247(3) 0.7690(3) 0.0394(8) Uani 1 1 d . . . H7 H 0.522(4) 0.622(3) 0.793(3) 0.047 Uiso 1 1 calc . . . C8 C 0.5718(4) 0.7299(4) 0.6737(3) 0.0613(13) Uani 1 1 d . . . H8A H 0.5229 0.8087 0.6896 0.092 Uiso 1 1 calc R . . H8B H 0.5275 0.7185 0.6255 0.092 Uiso 1 1 calc R . . H8C H 0.6472 0.7301 0.6449 0.092 Uiso 1 1 calc R . . C9 C 0.6558(4) 0.6456(4) 0.8511(4) 0.0626(12) Uani 1 1 d . . . H9A H 0.7365 0.6387 0.8324 0.094 Uiso 1 1 calc R . . H9B H 0.6612 0.5834 0.9137 0.094 Uiso 1 1 calc R . . H9C H 0.6056 0.7280 0.8600 0.094 Uiso 1 1 calc R . . C10 C 0.8428(4) 0.8474(4) 0.7529(3) 0.0492(10) Uani 1 1 d . . . H10 H 0.814(4) 0.790(4) 0.801(3) 0.059 Uiso 1 1 calc . . . C11 C 0.7592(4) 0.9033(4) 0.6629(4) 0.0582(11) Uani 1 1 d . . . H11A H 0.6758 0.9379 0.6837 0.087 Uiso 1 1 calc R . . H11B H 0.7712 0.8397 0.6295 0.087 Uiso 1 1 calc R . . H11C H 0.7760 0.9689 0.6167 0.087 Uiso 1 1 calc R . . C12 C 0.8287(5) 0.9470(5) 0.8038(5) 0.0876(19) Uani 1 1 d . . . H12A H 0.8465 1.0111 0.7563 0.131 Uiso 1 1 calc R . . H12B H 0.8847 0.9098 0.8616 0.131 Uiso 1 1 calc R . . H12C H 0.7461 0.9836 0.8258 0.131 Uiso 1 1 calc R . . C13 C 1.0430(4) 0.8623(4) 0.6269(3) 0.0505(10) Uani 1 1 d . . . H13 H 0.971(4) 0.918(4) 0.582(3) 0.061 Uiso 1 1 calc . . . C14 C 1.0740(7) 0.9461(6) 0.6695(5) 0.103(2) Uani 1 1 d . . . H14A H 1.1500 0.8974 0.7084 0.155 Uiso 1 1 calc R . . H14B H 1.0098 0.9840 0.7128 0.155 Uiso 1 1 calc R . . H14C H 1.0821 1.0107 0.6147 0.155 Uiso 1 1 calc R . . C15 C 1.1418(4) 0.8048(4) 0.5614(3) 0.0539(11) Uani 1 1 d . . . H15A H 1.1608 0.8688 0.5152 0.081 Uiso 1 1 calc R . . H15B H 1.1160 0.7642 0.5235 0.081 Uiso 1 1 calc R . . H15C H 1.2135 0.7438 0.6028 0.081 Uiso 1 1 calc R . . C16 C 1.0856(4) 0.7085(4) 0.8371(3) 0.0483(10) Uani 1 1 d . . . H16 H 1.077(4) 0.787(4) 0.849(3) 0.058 Uiso 1 1 calc . . . C17 C 1.0386(5) 0.6429(5) 0.9269(3) 0.0690(13) Uani 1 1 d . . . H17A H 1.0590 0.5592 0.9228 0.104 Uiso 1 1 calc R . . H17B H 0.9510 0.6883 0.9282 0.104 Uiso 1 1 calc R . . H17C H 1.0754 0.6387 0.9880 0.104 Uiso 1 1 calc R . . C18 C 1.2206(4) 0.6302(5) 0.8261(4) 0.0772(16) Uani 1 1 d . . . H18A H 1.2643 0.6097 0.8886 0.116 Uiso 1 1 calc R . . H18B H 1.2517 0.6770 0.7718 0.116 Uiso 1 1 calc R . . H18C H 1.2316 0.5541 0.8109 0.116 Uiso 1 1 calc R . . C19 C 1.3590(3) 0.2137(4) 0.8260(3) 0.0416(8) Uani 1 1 d . . . H19 H 1.371(4) 0.287(4) 0.785(3) 0.050 Uiso 1 1 calc . . . C20 C 1.2978(4) 0.2494(5) 0.9186(4) 0.0789(17) Uani 1 1 d . . . H20A H 1.2998 0.1759 0.9686 0.118 Uiso 1 1 calc R . . H20B H 1.2141 0.3094 0.9015 0.118 Uiso 1 1 calc R . . H20C H 1.3399 0.2861 0.9456 0.118 Uiso 1 1 calc R . . C21 C 1.4844(4) 0.1131(5) 0.8544(4) 0.0645(13) Uani 1 1 d . . . H21A H 1.5259 0.1378 0.8947 0.097 Uiso 1 1 calc R . . H21B H 1.5291 0.0994 0.7938 0.097 Uiso 1 1 calc R . . H21C H 1.4798 0.0368 0.8930 0.097 Uiso 1 1 calc R . . C22 C 1.3758(3) 0.1148(3) 0.6574(3) 0.0348(8) Uani 1 1 d . . . H22 H 1.444(3) 0.041(3) 0.698(3) 0.042 Uiso 1 1 calc . . . C23 C 1.4271(3) 0.2019(4) 0.5946(3) 0.0482(10) Uani 1 1 d . . . H23A H 1.4906 0.1587 0.5533 0.072 Uiso 1 1 calc R . . H23B H 1.4607 0.2297 0.6387 0.072 Uiso 1 1 calc R . . H23C H 1.3630 0.2734 0.5516 0.072 Uiso 1 1 calc R . . C24 C 1.3217(4) 0.0715(3) 0.5904(3) 0.0457(9) Uani 1 1 d . . . H24A H 1.2499 0.1412 0.5549 0.069 Uiso 1 1 calc R . . H24B H 1.2995 0.0069 0.6313 0.069 Uiso 1 1 calc R . . H24C H 1.3809 0.0387 0.5420 0.069 Uiso 1 1 calc R . . C25 C 1.2224(3) 0.0632(3) 0.8159(3) 0.0368(8) Uani 1 1 d . . . H25 H 1.178(3) 0.051(3) 0.766(3) 0.044 Uiso 1 1 calc . . . C26 C 1.3249(4) -0.0638(4) 0.8568(3) 0.0597(12) Uani 1 1 d . . . H26A H 1.3640 -0.0634 0.9146 0.089 Uiso 1 1 calc R . . H26B H 1.3838 -0.0839 0.8049 0.089 Uiso 1 1 calc R . . H26C H 1.2927 -0.1257 0.8770 0.089 Uiso 1 1 calc R . . C27 C 1.1329(4) 0.0976(4) 0.8952(3) 0.0617(13) Uani 1 1 d . . . H27A H 1.0931 0.0422 0.9121 0.093 Uiso 1 1 calc R . . H27B H 1.0726 0.1828 0.8704 0.093 Uiso 1 1 calc R . . H27C H 1.1745 0.0903 0.9548 0.093 Uiso 1 1 calc R . . 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 0.0214(2) 0.0245(2) 0.0265(2) -0.00732(17) 0.00449(16) -0.00982(17) Co2 0.0246(2) 0.0227(2) 0.0264(2) -0.00928(17) 0.00256(17) -0.00962(17) Co3 0.0263(2) 0.0264(2) 0.0245(2) -0.00731(17) 0.00290(17) -0.01346(18) Co4 0.0211(2) 0.0213(2) 0.0302(2) -0.00685(17) 0.00135(16) -0.00788(17) S1 0.0323(4) 0.0323(4) 0.0252(4) -0.0081(3) 0.0037(3) -0.0138(3) S2 0.0238(4) 0.0239(4) 0.0282(4) -0.0075(3) 0.0019(3) -0.0095(3) S3 0.0270(4) 0.0232(4) 0.0292(4) -0.0067(3) 0.0026(3) -0.0116(3) S4 0.0230(4) 0.0266(4) 0.0295(4) -0.0088(3) 0.0019(3) -0.0112(3) P1 0.0234(4) 0.0327(4) 0.0320(5) -0.0062(4) 0.0059(3) -0.0115(3) P2 0.0324(4) 0.0275(4) 0.0307(5) -0.0119(3) 0.0022(3) -0.0142(4) P3 0.0249(4) 0.0245(4) 0.0273(4) -0.0060(3) 0.0000(3) -0.0072(3) C1 0.050(2) 0.048(2) 0.048(3) 0.0061(19) 0.014(2) -0.015(2) C2 0.063(3) 0.058(3) 0.076(3) -0.001(2) 0.039(3) -0.019(2) C3 0.082(4) 0.047(3) 0.086(4) 0.014(2) 0.040(3) -0.007(2) C4 0.034(2) 0.073(3) 0.061(3) -0.030(2) 0.0071(19) -0.027(2) C5 0.034(2) 0.124(5) 0.112(5) -0.058(4) 0.005(3) -0.033(3) C6 0.054(3) 0.108(4) 0.126(5) -0.079(4) 0.019(3) -0.047(3) C7 0.0276(17) 0.0408(19) 0.040(2) -0.0121(16) 0.0102(15) -0.0068(15) C8 0.058(3) 0.036(2) 0.060(3) -0.0060(19) 0.016(2) -0.0008(19) C9 0.061(3) 0.057(3) 0.067(3) -0.034(2) 0.005(2) -0.013(2) C10 0.041(2) 0.044(2) 0.062(3) -0.027(2) 0.0015(19) -0.0094(18) C11 0.039(2) 0.055(3) 0.073(3) -0.031(2) -0.006(2) -0.0040(19) C12 0.057(3) 0.087(4) 0.123(5) -0.077(4) -0.007(3) -0.003(3) C13 0.063(3) 0.048(2) 0.053(3) -0.019(2) 0.010(2) -0.032(2) C14 0.180(7) 0.093(4) 0.099(5) -0.057(4) 0.058(5) -0.106(5) C15 0.068(3) 0.045(2) 0.060(3) -0.018(2) 0.024(2) -0.036(2) C16 0.058(2) 0.048(2) 0.040(2) -0.0194(18) -0.0069(18) -0.018(2) C17 0.100(4) 0.080(3) 0.044(3) -0.020(2) 0.000(2) -0.051(3) C18 0.054(3) 0.094(4) 0.074(4) -0.040(3) -0.018(2) -0.008(3) C19 0.041(2) 0.043(2) 0.041(2) -0.0081(17) -0.0095(16) -0.0182(17) C20 0.053(3) 0.102(4) 0.080(4) -0.060(3) -0.017(2) -0.007(3) C21 0.042(2) 0.078(3) 0.063(3) -0.025(2) -0.020(2) -0.008(2) C22 0.0277(17) 0.0312(17) 0.0314(18) -0.0073(14) 0.0008(14) -0.0003(14) C23 0.035(2) 0.057(2) 0.042(2) -0.0118(19) 0.0122(17) -0.0139(18) C24 0.055(2) 0.0355(19) 0.037(2) -0.0146(16) 0.0017(17) -0.0074(17) C25 0.042(2) 0.0264(17) 0.036(2) -0.0024(14) -0.0005(16) -0.0130(15) C26 0.059(3) 0.034(2) 0.058(3) 0.0055(19) 0.009(2) -0.0066(19) C27 0.059(3) 0.042(2) 0.063(3) 0.001(2) 0.025(2) -0.015(2) _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 S1 2.1543(9) . ? Co1 S3 2.1857(8) . ? Co1 S2 2.2288(9) . ? Co1 P1 2.2321(9) . ? Co1 Co4 2.5027(5) . ? Co1 Co3 2.6421(6) . ? Co1 Co2 2.6557(6) . ? Co2 S1 2.1683(9) . ? Co2 S4 2.1831(8) . ? Co2 S2 2.2397(9) . ? Co2 P2 2.2501(9) . ? Co2 Co4 2.5121(5) . ? Co2 Co3 2.6609(6) 2_766 ? Co3 S4 2.2085(9) 2_766 ? Co3 S3 2.2205(9) . ? Co3 S2 2.2478(8) 2_766 ? Co3 S2 2.2525(8) . ? Co3 Co3 2.5750(8) 2_766 ? Co3 Co2 2.6608(6) 2_766 ? Co3 Co4 2.9127(6) 2_766 ? Co3 Co4 2.9524(6) . ? Co4 P3 2.2241(9) . ? Co4 S4 2.2326(8) . ? Co4 S3 2.2411(9) . ? Co4 S1 2.2787(9) . ? Co4 Co3 2.9127(6) 2_766 ? S2 Co3 2.2478(8) 2_766 ? S4 Co3 2.2086(9) 2_766 ? P1 C4 1.851(4) . ? P1 C7 1.858(4) . ? P1 C1 1.866(4) . ? P2 C16 1.847(4) . ? P2 C13 1.877(4) . ? P2 C10 1.882(4) . ? P3 C22 1.857(3) . ? P3 C25 1.864(3) . ? P3 C19 1.874(4) . ? C1 C3 1.468(6) . ? C1 C2 1.518(6) . ? C4 C6 1.519(6) . ? C4 C5 1.529(6) . ? C7 C9 1.525(6) . ? C7 C8 1.529(5) . ? C10 C11 1.503(6) . ? C10 C12 1.535(6) . ? C13 C15 1.495(6) . ? C13 C14 1.526(6) . ? C16 C17 1.514(6) . ? C16 C18 1.542(6) . ? C19 C21 1.510(5) . ? C19 C20 1.511(6) . ? C22 C24 1.523(5) . ? C22 C23 1.524(5) . ? C25 C27 1.502(5) . ? C25 C26 1.527(5) . ? 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 S1 Co1 S3 102.23(3) . . ? S1 Co1 S2 106.04(3) . . ? S3 Co1 S2 106.09(3) . . ? S1 Co1 P1 115.82(4) . . ? S3 Co1 P1 110.46(3) . . ? S2 Co1 P1 115.02(3) . . ? S1 Co1 Co4 58.01(2) . . ? S3 Co1 Co4 56.63(2) . . ? S2 Co1 Co4 85.48(2) . . ? P1 Co1 Co4 159.09(3) . . ? S1 Co1 Co3 126.20(3) . . ? S3 Co1 Co3 53.76(2) . . ? S2 Co1 Co3 54.29(2) . . ? P1 Co1 Co3 117.71(3) . . ? Co4 Co1 Co3 69.979(16) . . ? S1 Co1 Co2 52.33(2) . . ? S3 Co1 Co2 112.68(3) . . ? S2 Co1 Co2 53.73(2) . . ? P1 Co1 Co2 136.80(3) . . ? Co4 Co1 Co2 58.196(15) . . ? Co3 Co1 Co2 89.982(17) . . ? S1 Co2 S4 102.28(3) . . ? S1 Co2 S2 105.18(3) . . ? S4 Co2 S2 105.28(3) . . ? S1 Co2 P2 114.61(3) . . ? S4 Co2 P2 108.56(3) . . ? S2 Co2 P2 119.26(3) . . ? S1 Co2 Co4 57.71(2) . . ? S4 Co2 Co4 56.26(2) . . ? S2 Co2 Co4 85.03(2) . . ? P2 Co2 Co4 155.27(3) . . ? S1 Co2 Co1 51.86(3) . . ? S4 Co2 Co1 111.80(3) . . ? S2 Co2 Co1 53.35(2) . . ? P2 Co2 Co1 139.36(3) . . ? Co4 Co2 Co1 57.852(15) . . ? S1 Co2 Co3 124.13(3) . 2_766 ? S4 Co2 Co3 53.14(2) . 2_766 ? S2 Co2 Co3 53.77(2) . 2_766 ? P2 Co2 Co3 120.61(3) . 2_766 ? Co4 Co2 Co3 68.465(16) . 2_766 ? Co1 Co2 Co3 88.274(17) . 2_766 ? S4 Co3 S3 133.87(3) 2_766 . ? S4 Co3 S2 104.16(3) 2_766 2_766 ? S3 Co3 S2 100.63(3) . 2_766 ? S4 Co3 S2 102.88(3) 2_766 . ? S3 Co3 S2 104.13(3) . . ? S2 Co3 S2 110.19(3) 2_766 . ? S4 Co3 Co3 114.12(3) 2_766 2_766 ? S3 Co3 Co3 111.99(3) . 2_766 ? S2 Co3 Co3 55.18(2) 2_766 2_766 ? S2 Co3 Co3 55.01(2) . 2_766 ? S4 Co3 Co1 127.52(3) 2_766 . ? S3 Co3 Co1 52.56(2) . . ? S2 Co3 Co1 127.21(3) 2_766 . ? S2 Co3 Co1 53.46(2) . . ? Co3 Co3 Co1 90.41(2) 2_766 . ? S4 Co3 Co2 52.27(2) 2_766 2_766 ? S3 Co3 Co2 125.93(3) . 2_766 ? S2 Co3 Co2 53.49(2) 2_766 2_766 ? S2 Co3 Co2 128.33(3) . 2_766 ? Co3 Co3 Co2 91.33(2) 2_766 2_766 ? Co1 Co3 Co2 178.10(2) . 2_766 ? S4 Co3 Co4 49.37(2) 2_766 2_766 ? S3 Co3 Co4 176.18(3) . 2_766 ? S2 Co3 Co4 75.93(2) 2_766 2_766 ? S2 Co3 Co4 75.82(2) . 2_766 ? Co3 Co3 Co4 64.752(18) 2_766 2_766 ? Co1 Co3 Co4 128.254(19) . 2_766 ? Co2 Co3 Co4 53.346(14) 2_766 2_766 ? S4 Co3 Co4 177.18(3) 2_766 . ? S3 Co3 Co4 48.87(2) . . ? S2 Co3 Co4 75.04(2) 2_766 . ? S2 Co3 Co4 75.02(2) . . ? Co3 Co3 Co4 63.168(18) 2_766 . ? Co1 Co3 Co4 52.795(14) . . ? Co2 Co3 Co4 127.529(18) 2_766 . ? Co4 Co3 Co4 127.920(15) 2_766 . ? P3 Co4 S4 100.13(3) . . ? P3 Co4 S3 102.25(3) . . ? S4 Co4 S3 148.86(4) . . ? P3 Co4 S1 106.49(3) . . ? S4 Co4 S1 97.36(3) . . ? S3 Co4 S1 96.73(3) . . ? P3 Co4 Co1 139.49(3) . . ? S4 Co4 Co1 115.88(3) . . ? S3 Co4 Co1 54.53(2) . . ? S1 Co4 Co1 53.31(2) . . ? P3 Co4 Co2 137.35(3) . . ? S4 Co4 Co2 54.40(2) . . ? S3 Co4 Co2 116.21(3) . . ? S1 Co4 Co2 53.55(2) . . ? Co1 Co4 Co2 63.952(16) . . ? P3 Co4 Co3 133.83(3) . 2_766 ? S4 Co4 Co3 48.66(2) . 2_766 ? S3 Co4 Co3 100.31(3) . 2_766 ? S1 Co4 Co3 110.18(3) . 2_766 ? Co1 Co4 Co3 85.909(17) . 2_766 ? Co2 Co4 Co3 58.188(15) . 2_766 ? P3 Co4 Co3 135.46(3) . . ? S4 Co4 Co3 100.73(3) . . ? S3 Co4 Co3 48.27(2) . . ? S1 Co4 Co3 109.25(3) . . ? Co1 Co4 Co3 57.227(15) . . ? Co2 Co4 Co3 86.141(17) . . ? Co3 Co4 Co3 52.080(15) 2_766 . ? Co1 S1 Co2 75.81(3) . . ? Co1 S1 Co4 68.68(3) . . ? Co2 S1 Co4 68.74(3) . . ? Co1 S2 Co2 72.93(3) . . ? Co1 S2 Co3 111.59(3) . 2_766 ? Co2 S2 Co3 72.74(3) . 2_766 ? Co1 S2 Co3 72.25(3) . . ? Co2 S2 Co3 112.98(3) . . ? Co3 S2 Co3 69.81(3) 2_766 . ? Co1 S3 Co3 73.68(3) . . ? Co1 S3 Co4 68.84(3) . . ? Co3 S3 Co4 82.86(3) . . ? Co2 S4 Co3 74.58(3) . 2_766 ? Co2 S4 Co4 69.34(3) . . ? Co3 S4 Co4 81.97(3) 2_766 . ? C4 P1 C7 104.53(19) . . ? C4 P1 C1 111.2(2) . . ? C7 P1 C1 100.76(18) . . ? C4 P1 Co1 113.45(13) . . ? C7 P1 Co1 114.52(13) . . ? C1 P1 Co1 111.56(14) . . ? C16 P2 C13 106.1(2) . . ? C16 P2 C10 101.81(19) . . ? C13 P2 C10 103.1(2) . . ? C16 P2 Co2 113.28(14) . . ? C13 P2 Co2 118.57(13) . . ? C10 P2 Co2 112.29(13) . . ? C22 P3 C25 102.37(16) . . ? C22 P3 C19 101.90(17) . . ? C25 P3 C19 109.76(18) . . ? C22 P3 Co4 116.29(11) . . ? C25 P3 Co4 112.29(12) . . ? C19 P3 Co4 113.25(12) . . ? C3 C1 C2 112.1(4) . . ? C3 C1 P1 115.3(3) . . ? C2 C1 P1 116.9(3) . . ? C6 C4 C5 109.5(4) . . ? C6 C4 P1 112.6(3) . . ? C5 C4 P1 117.5(3) . . ? C9 C7 C8 111.7(4) . . ? C9 C7 P1 111.4(3) . . ? C8 C7 P1 109.9(3) . . ? C11 C10 C12 110.2(4) . . ? C11 C10 P2 110.6(3) . . ? C12 C10 P2 116.9(3) . . ? C15 C13 C14 108.9(4) . . ? C15 C13 P2 113.7(3) . . ? C14 C13 P2 115.4(3) . . ? C17 C16 C18 110.3(4) . . ? C17 C16 P2 112.5(3) . . ? C18 C16 P2 110.9(3) . . ? C21 C19 C20 109.2(4) . . ? C21 C19 P3 117.2(3) . . ? C20 C19 P3 114.0(3) . . ? C24 C22 C23 110.4(3) . . ? C24 C22 P3 111.5(2) . . ? C23 C22 P3 110.8(2) . . ? C27 C25 C26 110.4(3) . . ? C27 C25 P3 114.0(3) . . ? C26 C25 P3 117.3(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S3 Co1 Co2 S1 -88.13(4) . . . . ? S2 Co1 Co2 S1 178.09(4) . . . . ? P1 Co1 Co2 S1 88.96(5) . . . . ? Co4 Co1 Co2 S1 -72.02(3) . . . . ? Co3 Co1 Co2 S1 -138.27(3) . . . . ? S1 Co1 Co2 S4 88.69(4) . . . . ? S3 Co1 Co2 S4 0.56(4) . . . . ? S2 Co1 Co2 S4 -93.22(4) . . . . ? P1 Co1 Co2 S4 177.65(5) . . . . ? Co4 Co1 Co2 S4 16.67(3) . . . . ? Co3 Co1 Co2 S4 -49.58(3) . . . . ? S1 Co1 Co2 S2 -178.09(4) . . . . ? S3 Co1 Co2 S2 93.78(4) . . . . ? P1 Co1 Co2 S2 -89.14(5) . . . . ? Co4 Co1 Co2 S2 109.89(3) . . . . ? Co3 Co1 Co2 S2 43.63(3) . . . . ? S1 Co1 Co2 P2 -84.16(5) . . . . ? S3 Co1 Co2 P2 -172.29(5) . . . . ? S2 Co1 Co2 P2 93.93(5) . . . . ? P1 Co1 Co2 P2 4.80(7) . . . . ? Co4 Co1 Co2 P2 -156.18(5) . . . . ? Co3 Co1 Co2 P2 137.57(4) . . . . ? S1 Co1 Co2 Co4 72.02(3) . . . . ? S3 Co1 Co2 Co4 -16.11(3) . . . . ? S2 Co1 Co2 Co4 -109.89(3) . . . . ? P1 Co1 Co2 Co4 160.98(5) . . . . ? Co3 Co1 Co2 Co4 -66.255(17) . . . . ? S1 Co1 Co2 Co3 137.51(3) . . . 2_766 ? S3 Co1 Co2 Co3 49.39(3) . . . 2_766 ? S2 Co1 Co2 Co3 -44.39(3) . . . 2_766 ? P1 Co1 Co2 Co3 -133.53(4) . . . 2_766 ? Co4 Co1 Co2 Co3 65.494(17) . . . 2_766 ? Co3 Co1 Co2 Co3 -0.76(2) . . . 2_766 ? S1 Co1 Co3 S4 -161.34(4) . . . 2_766 ? S3 Co1 Co3 S4 120.83(4) . . . 2_766 ? S2 Co1 Co3 S4 -77.34(4) . . . 2_766 ? P1 Co1 Co3 S4 24.83(5) . . . 2_766 ? Co4 Co1 Co3 S4 -176.48(3) . . . 2_766 ? Co2 Co1 Co3 S4 -120.59(3) . . . 2_766 ? S1 Co1 Co3 S3 77.82(4) . . . . ? S2 Co1 Co3 S3 161.82(4) . . . . ? P1 Co1 Co3 S3 -96.01(4) . . . . ? Co4 Co1 Co3 S3 62.69(3) . . . . ? Co2 Co1 Co3 S3 118.58(3) . . . . ? S1 Co1 Co3 S2 4.67(5) . . . 2_766 ? S3 Co1 Co3 S2 -73.15(4) . . . 2_766 ? S2 Co1 Co3 S2 88.67(4) . . . 2_766 ? P1 Co1 Co3 S2 -169.16(4) . . . 2_766 ? Co4 Co1 Co3 S2 -10.47(3) . . . 2_766 ? Co2 Co1 Co3 S2 45.42(3) . . . 2_766 ? S1 Co1 Co3 S2 -84.00(4) . . . . ? S3 Co1 Co3 S2 -161.82(4) . . . . ? P1 Co1 Co3 S2 102.17(4) . . . . ? Co4 Co1 Co3 S2 -99.13(3) . . . . ? Co2 Co1 Co3 S2 -43.24(3) . . . . ? S1 Co1 Co3 Co3 -39.97(4) . . . 2_766 ? S3 Co1 Co3 Co3 -117.79(3) . . . 2_766 ? S2 Co1 Co3 Co3 44.03(3) . . . 2_766 ? P1 Co1 Co3 Co3 146.20(3) . . . 2_766 ? Co4 Co1 Co3 Co3 -55.10(2) . . . 2_766 ? Co2 Co1 Co3 Co3 0.79(2) . . . 2_766 ? S1 Co1 Co3 Co2 115.6(7) . . . 2_766 ? S3 Co1 Co3 Co2 37.8(7) . . . 2_766 ? S2 Co1 Co3 Co2 -160.4(7) . . . 2_766 ? P1 Co1 Co3 Co2 -58.2(7) . . . 2_766 ? Co4 Co1 Co3 Co2 100.5(7) . . . 2_766 ? Co2 Co1 Co3 Co2 156.4(6) . . . 2_766 ? S1 Co1 Co3 Co4 -97.45(4) . . . 2_766 ? S3 Co1 Co3 Co4 -175.27(3) . . . 2_766 ? S2 Co1 Co3 Co4 -13.45(3) . . . 2_766 ? P1 Co1 Co3 Co4 88.72(4) . . . 2_766 ? Co4 Co1 Co3 Co4 -112.58(2) . . . 2_766 ? Co2 Co1 Co3 Co4 -56.69(2) . . . 2_766 ? S1 Co1 Co3 Co4 15.13(3) . . . . ? S3 Co1 Co3 Co4 -62.69(3) . . . . ? S2 Co1 Co3 Co4 99.13(3) . . . . ? P1 Co1 Co3 Co4 -158.69(3) . . . . ? Co2 Co1 Co3 Co4 55.889(15) . . . . ? S1 Co1 Co4 P3 70.91(5) . . . . ? S3 Co1 Co4 P3 -64.36(5) . . . . ? S2 Co1 Co4 P3 -177.01(5) . . . . ? P1 Co1 Co4 P3 -7.81(11) . . . . ? Co3 Co1 Co4 P3 -123.47(5) . . . . ? Co2 Co1 Co4 P3 133.49(5) . . . . ? S1 Co1 Co4 S4 -79.41(4) . . . . ? S3 Co1 Co4 S4 145.32(4) . . . . ? S2 Co1 Co4 S4 32.68(4) . . . . ? P1 Co1 Co4 S4 -158.12(9) . . . . ? Co3 Co1 Co4 S4 86.21(3) . . . . ? Co2 Co1 Co4 S4 -16.83(3) . . . . ? S1 Co1 Co4 S3 135.27(4) . . . . ? S2 Co1 Co4 S3 -112.64(3) . . . . ? P1 Co1 Co4 S3 56.55(9) . . . . ? Co3 Co1 Co4 S3 -59.11(3) . . . . ? Co2 Co1 Co4 S3 -162.15(3) . . . . ? S3 Co1 Co4 S1 -135.27(4) . . . . ? S2 Co1 Co4 S1 112.09(3) . . . . ? P1 Co1 Co4 S1 -78.72(9) . . . . ? Co3 Co1 Co4 S1 165.62(3) . . . . ? Co2 Co1 Co4 S1 62.58(3) . . . . ? S1 Co1 Co4 Co2 -62.58(3) . . . . ? S3 Co1 Co4 Co2 162.15(3) . . . . ? S2 Co1 Co4 Co2 49.51(2) . . . . ? P1 Co1 Co4 Co2 -141.30(9) . . . . ? Co3 Co1 Co4 Co2 103.037(17) . . . . ? S1 Co1 Co4 Co3 -118.99(3) . . . 2_766 ? S3 Co1 Co4 Co3 105.74(3) . . . 2_766 ? S2 Co1 Co4 Co3 -6.90(2) . . . 2_766 ? P1 Co1 Co4 Co3 162.29(9) . . . 2_766 ? Co3 Co1 Co4 Co3 46.629(17) . . . 2_766 ? Co2 Co1 Co4 Co3 -56.408(15) . . . 2_766 ? S1 Co1 Co4 Co3 -165.62(3) . . . . ? S3 Co1 Co4 Co3 59.11(3) . . . . ? S2 Co1 Co4 Co3 -53.53(2) . . . . ? P1 Co1 Co4 Co3 115.67(9) . . . . ? Co2 Co1 Co4 Co3 -103.037(18) . . . . ? S1 Co2 Co4 P3 -73.68(5) . . . . ? S4 Co2 Co4 P3 62.76(5) . . . . ? S2 Co2 Co4 P3 174.85(4) . . . . ? P2 Co2 Co4 P3 5.12(9) . . . . ? Co1 Co2 Co4 P3 -135.92(4) . . . . ? Co3 Co2 Co4 P3 121.97(4) 2_766 . . . ? S1 Co2 Co4 S4 -136.44(4) . . . . ? S2 Co2 Co4 S4 112.09(3) . . . . ? P2 Co2 Co4 S4 -57.64(7) . . . . ? Co1 Co2 Co4 S4 161.32(3) . . . . ? Co3 Co2 Co4 S4 59.21(3) 2_766 . . . ? S1 Co2 Co4 S3 78.40(4) . . . . ? S4 Co2 Co4 S3 -145.16(4) . . . . ? S2 Co2 Co4 S3 -33.07(4) . . . . ? P2 Co2 Co4 S3 157.20(7) . . . . ? Co1 Co2 Co4 S3 16.16(3) . . . . ? Co3 Co2 Co4 S3 -85.95(3) 2_766 . . . ? S4 Co2 Co4 S1 136.44(4) . . . . ? S2 Co2 Co4 S1 -111.46(4) . . . . ? P2 Co2 Co4 S1 78.80(8) . . . . ? Co1 Co2 Co4 S1 -62.24(3) . . . . ? Co3 Co2 Co4 S1 -164.35(3) 2_766 . . . ? S1 Co2 Co4 Co1 62.24(3) . . . . ? S4 Co2 Co4 Co1 -161.32(3) . . . . ? S2 Co2 Co4 Co1 -49.22(2) . . . . ? P2 Co2 Co4 Co1 141.04(7) . . . . ? Co3 Co2 Co4 Co1 -102.108(18) 2_766 . . . ? S1 Co2 Co4 Co3 164.35(3) . . . 2_766 ? S4 Co2 Co4 Co3 -59.21(3) . . . 2_766 ? S2 Co2 Co4 Co3 52.88(2) . . . 2_766 ? P2 Co2 Co4 Co3 -116.85(7) . . . 2_766 ? Co1 Co2 Co4 Co3 102.108(18) . . . 2_766 ? S1 Co2 Co4 Co3 117.43(3) . . . . ? S4 Co2 Co4 Co3 -106.13(3) . . . . ? S2 Co2 Co4 Co3 5.96(2) . . . . ? P2 Co2 Co4 Co3 -163.77(7) . . . . ? Co1 Co2 Co4 Co3 55.186(15) . . . . ? Co3 Co2 Co4 Co3 -46.922(17) 2_766 . . . ? S4 Co3 Co4 P3 -133.1(5) 2_766 . . . ? S3 Co3 Co4 P3 59.93(5) . . . . ? S2 Co3 Co4 P3 -59.20(4) 2_766 . . . ? S2 Co3 Co4 P3 -175.39(4) . . . . ? Co3 Co3 Co4 P3 -117.38(4) 2_766 . . . ? Co1 Co3 Co4 P3 129.41(4) . . . . ? Co2 Co3 Co4 P3 -48.23(5) 2_766 . . . ? Co4 Co3 Co4 P3 -117.38(4) 2_766 . . . ? S4 Co3 Co4 S4 -16.5(6) 2_766 . . . ? S3 Co3 Co4 S4 176.55(4) . . . . ? S2 Co3 Co4 S4 57.42(3) 2_766 . . . ? S2 Co3 Co4 S4 -58.77(3) . . . . ? Co3 Co3 Co4 S4 -0.77(3) 2_766 . . . ? Co1 Co3 Co4 S4 -113.97(3) . . . . ? Co2 Co3 Co4 S4 68.39(3) 2_766 . . . ? Co4 Co3 Co4 S4 -0.77(3) 2_766 . . . ? S4 Co3 Co4 S3 166.9(5) 2_766 . . . ? S2 Co3 Co4 S3 -119.13(4) 2_766 . . . ? S2 Co3 Co4 S3 124.68(4) . . . . ? Co3 Co3 Co4 S3 -177.31(3) 2_766 . . . ? Co1 Co3 Co4 S3 69.48(3) . . . . ? Co2 Co3 Co4 S3 -108.16(3) 2_766 . . . ? Co4 Co3 Co4 S3 -177.31(3) 2_766 . . . ? S4 Co3 Co4 S1 85.3(5) 2_766 . . . ? S3 Co3 Co4 S1 -81.66(4) . . . . ? S2 Co3 Co4 S1 159.21(3) 2_766 . . . ? S2 Co3 Co4 S1 43.02(3) . . . . ? Co3 Co3 Co4 S1 101.02(3) 2_766 . . . ? Co1 Co3 Co4 S1 -12.18(3) . . . . ? Co2 Co3 Co4 S1 170.18(3) 2_766 . . . ? Co4 Co3 Co4 S1 101.02(3) 2_766 . . . ? S4 Co3 Co4 Co1 97.5(5) 2_766 . . . ? S3 Co3 Co4 Co1 -69.48(3) . . . . ? S2 Co3 Co4 Co1 171.39(3) 2_766 . . . ? S2 Co3 Co4 Co1 55.20(2) . . . . ? Co3 Co3 Co4 Co1 113.20(2) 2_766 . . . ? Co2 Co3 Co4 Co1 -177.64(3) 2_766 . . . ? Co4 Co3 Co4 Co1 113.20(2) 2_766 . . . ? S4 Co3 Co4 Co2 36.1(5) 2_766 . . . ? S3 Co3 Co4 Co2 -130.80(3) . . . . ? S2 Co3 Co4 Co2 110.07(3) 2_766 . . . ? S2 Co3 Co4 Co2 -6.11(2) . . . . ? Co3 Co3 Co4 Co2 51.890(19) 2_766 . . . ? Co1 Co3 Co4 Co2 -61.313(16) . . . . ? Co2 Co3 Co4 Co2 121.04(2) 2_766 . . . ? Co4 Co3 Co4 Co2 51.889(19) 2_766 . . . ? S4 Co3 Co4 Co3 -15.8(5) 2_766 . . 2_766 ? S3 Co3 Co4 Co3 177.31(3) . . . 2_766 ? S2 Co3 Co4 Co3 58.19(2) 2_766 . . 2_766 ? S2 Co3 Co4 Co3 -58.00(2) . . . 2_766 ? Co1 Co3 Co4 Co3 -113.20(2) . . . 2_766 ? Co2 Co3 Co4 Co3 69.16(2) 2_766 . . 2_766 ? Co4 Co3 Co4 Co3 0.0 2_766 . . 2_766 ? S3 Co1 S1 Co2 109.34(3) . . . . ? S2 Co1 S1 Co2 -1.60(3) . . . . ? P1 Co1 S1 Co2 -130.51(3) . . . . ? Co4 Co1 S1 Co2 72.37(2) . . . . ? Co3 Co1 S1 Co2 55.56(4) . . . . ? S3 Co1 S1 Co4 36.97(3) . . . . ? S2 Co1 S1 Co4 -73.97(3) . . . . ? P1 Co1 S1 Co4 157.12(3) . . . . ? Co3 Co1 S1 Co4 -16.81(3) . . . . ? Co2 Co1 S1 Co4 -72.37(2) . . . . ? S4 Co2 S1 Co1 -108.20(3) . . . . ? S2 Co2 S1 Co1 1.59(3) . . . . ? P2 Co2 S1 Co1 134.54(3) . . . . ? Co4 Co2 S1 Co1 -72.30(2) . . . . ? Co3 Co2 S1 Co1 -54.65(3) 2_766 . . . ? S4 Co2 S1 Co4 -35.90(3) . . . . ? S2 Co2 S1 Co4 73.88(3) . . . . ? P2 Co2 S1 Co4 -153.16(3) . . . . ? Co1 Co2 S1 Co4 72.30(2) . . . . ? Co3 Co2 S1 Co4 17.65(3) 2_766 . . . ? P3 Co4 S1 Co1 -140.19(3) . . . . ? S4 Co4 S1 Co1 116.91(3) . . . . ? S3 Co4 S1 Co1 -35.25(3) . . . . ? Co2 Co4 S1 Co1 82.50(3) . . . . ? Co3 Co4 S1 Co1 68.36(3) 2_766 . . . ? Co3 Co4 S1 Co1 12.78(3) . . . . ? P3 Co4 S1 Co2 137.30(3) . . . . ? S4 Co4 S1 Co2 34.40(3) . . . . ? S3 Co4 S1 Co2 -117.76(3) . . . . ? Co1 Co4 S1 Co2 -82.50(3) . . . . ? Co3 Co4 S1 Co2 -14.14(3) 2_766 . . . ? Co3 Co4 S1 Co2 -69.72(3) . . . . ? S1 Co1 S2 Co2 1.57(3) . . . . ? S3 Co1 S2 Co2 -106.63(3) . . . . ? P1 Co1 S2 Co2 130.94(3) . . . . ? Co4 Co1 S2 Co2 -53.29(2) . . . . ? Co3 Co1 S2 Co2 -121.81(3) . . . . ? S1 Co1 S2 Co3 64.48(4) . . . 2_766 ? S3 Co1 S2 Co3 -43.72(4) . . . 2_766 ? P1 Co1 S2 Co3 -166.15(4) . . . 2_766 ? Co4 Co1 S2 Co3 9.62(3) . . . 2_766 ? Co3 Co1 S2 Co3 -58.90(3) . . . 2_766 ? Co2 Co1 S2 Co3 62.91(3) . . . 2_766 ? S1 Co1 S2 Co3 123.38(3) . . . . ? S3 Co1 S2 Co3 15.18(3) . . . . ? P1 Co1 S2 Co3 -107.25(4) . . . . ? Co4 Co1 S2 Co3 68.52(2) . . . . ? Co2 Co1 S2 Co3 121.81(3) . . . . ? S1 Co2 S2 Co1 -1.55(3) . . . . ? S4 Co2 S2 Co1 106.06(3) . . . . ? P2 Co2 S2 Co1 -131.85(3) . . . . ? Co4 Co2 S2 Co1 53.05(2) . . . . ? Co3 Co2 S2 Co1 119.91(3) 2_766 . . . ? S1 Co2 S2 Co3 -121.46(3) . . . 2_766 ? S4 Co2 S2 Co3 -13.85(3) . . . 2_766 ? P2 Co2 S2 Co3 108.24(3) . . . 2_766 ? Co4 Co2 S2 Co3 -66.85(2) . . . 2_766 ? Co1 Co2 S2 Co3 -119.91(3) . . . 2_766 ? S1 Co2 S2 Co3 -63.09(4) . . . . ? S4 Co2 S2 Co3 44.52(4) . . . . ? P2 Co2 S2 Co3 166.61(3) . . . . ? Co4 Co2 S2 Co3 -8.48(3) . . . . ? Co1 Co2 S2 Co3 -61.54(3) . . . . ? Co3 Co2 S2 Co3 58.37(3) 2_766 . . . ? S4 Co3 S2 Co1 127.45(3) 2_766 . . . ? S3 Co3 S2 Co1 -14.80(3) . . . . ? S2 Co3 S2 Co1 -121.97(3) 2_766 . . . ? Co3 Co3 S2 Co1 -121.97(3) 2_766 . . . ? Co2 Co3 S2 Co1 179.19(3) 2_766 . . . ? Co4 Co3 S2 Co1 169.14(2) 2_766 . . . ? Co4 Co3 S2 Co1 -54.491(18) . . . . ? S4 Co3 S2 Co2 -170.62(3) 2_766 . . . ? S3 Co3 S2 Co2 47.13(4) . . . . ? S2 Co3 S2 Co2 -60.04(3) 2_766 . . . ? Co3 Co3 S2 Co2 -60.04(3) 2_766 . . . ? Co1 Co3 S2 Co2 61.93(3) . . . . ? Co2 Co3 S2 Co2 -118.89(3) 2_766 . . . ? Co4 Co3 S2 Co2 -128.93(3) 2_766 . . . ? Co4 Co3 S2 Co2 7.44(3) . . . . ? S4 Co3 S2 Co3 -110.58(3) 2_766 . . 2_766 ? S3 Co3 S2 Co3 107.17(3) . . . 2_766 ? S2 Co3 S2 Co3 0.001(1) 2_766 . . 2_766 ? Co1 Co3 S2 Co3 121.97(3) . . . 2_766 ? Co2 Co3 S2 Co3 -58.85(3) 2_766 . . 2_766 ? Co4 Co3 S2 Co3 -68.89(2) 2_766 . . 2_766 ? Co4 Co3 S2 Co3 67.47(2) . . . 2_766 ? S1 Co1 S3 Co3 -126.18(3) . . . . ? S2 Co1 S3 Co3 -15.29(3) . . . . ? P1 Co1 S3 Co3 109.99(3) . . . . ? Co4 Co1 S3 Co3 -88.54(2) . . . . ? Co2 Co1 S3 Co3 -72.14(3) . . . . ? S1 Co1 S3 Co4 -37.65(3) . . . . ? S2 Co1 S3 Co4 73.25(3) . . . . ? P1 Co1 S3 Co4 -161.47(3) . . . . ? Co3 Co1 S3 Co4 88.54(2) . . . . ? Co2 Co1 S3 Co4 16.40(3) . . . . ? S4 Co3 S3 Co1 -109.14(4) 2_766 . . . ? S2 Co3 S3 Co1 129.14(3) 2_766 . . . ? S2 Co3 S3 Co1 14.98(3) . . . . ? Co3 Co3 S3 Co1 72.56(3) 2_766 . . . ? Co2 Co3 S3 Co1 -178.56(3) 2_766 . . . ? Co4 Co3 S3 Co1 103.7(4) 2_766 . . . ? Co4 Co3 S3 Co1 69.98(2) . . . . ? S4 Co3 S3 Co4 -179.12(4) 2_766 . . . ? S2 Co3 S3 Co4 59.17(3) 2_766 . . . ? S2 Co3 S3 Co4 -55.00(3) . . . . ? Co3 Co3 S3 Co4 2.58(3) 2_766 . . . ? Co1 Co3 S3 Co4 -69.98(2) . . . . ? Co2 Co3 S3 Co4 111.46(3) 2_766 . . . ? Co4 Co3 S3 Co4 33.7(4) 2_766 . . . ? P3 Co4 S3 Co1 143.18(3) . . . . ? S4 Co4 S3 Co1 -81.79(6) . . . . ? S1 Co4 S3 Co1 34.63(3) . . . . ? Co2 Co4 S3 Co1 -17.88(3) . . . . ? Co3 Co4 S3 Co1 -77.37(2) 2_766 . . . ? Co3 Co4 S3 Co1 -75.22(2) . . . . ? P3 Co4 S3 Co3 -141.60(3) . . . . ? S4 Co4 S3 Co3 -6.57(7) . . . . ? S1 Co4 S3 Co3 109.85(3) . . . . ? Co1 Co4 S3 Co3 75.22(2) . . . . ? Co2 Co4 S3 Co3 57.34(3) . . . . ? Co3 Co4 S3 Co3 -2.15(3) 2_766 . . . ? S1 Co2 S4 Co3 123.68(3) . . . 2_766 ? S2 Co2 S4 Co3 13.96(3) . . . 2_766 ? P2 Co2 S4 Co3 -114.81(3) . . . 2_766 ? Co4 Co2 S4 Co3 87.08(3) . . . 2_766 ? Co1 Co2 S4 Co3 70.10(3) . . . 2_766 ? S1 Co2 S4 Co4 36.60(3) . . . . ? S2 Co2 S4 Co4 -73.12(3) . . . . ? P2 Co2 S4 Co4 158.11(3) . . . . ? Co1 Co2 S4 Co4 -16.98(3) . . . . ? Co3 Co2 S4 Co4 -87.08(3) 2_766 . . . ? P3 Co4 S4 Co2 -142.27(3) . . . . ? S3 Co4 S4 Co2 82.28(6) . . . . ? S1 Co4 S4 Co2 -33.98(3) . . . . ? Co1 Co4 S4 Co2 18.65(3) . . . . ? Co3 Co4 S4 Co2 76.49(2) 2_766 . . . ? Co3 Co4 S4 Co2 77.29(2) . . . . ? P3 Co4 S4 Co3 141.24(3) . . . 2_766 ? S3 Co4 S4 Co3 5.80(7) . . . 2_766 ? S1 Co4 S4 Co3 -110.47(3) . . . 2_766 ? Co1 Co4 S4 Co3 -57.83(3) . . . 2_766 ? Co2 Co4 S4 Co3 -76.49(2) . . . 2_766 ? Co3 Co4 S4 Co3 0.81(3) . . . 2_766 ? S1 Co1 P1 C4 -169.32(17) . . . . ? S3 Co1 P1 C4 -53.74(17) . . . . ? S2 Co1 P1 C4 66.30(17) . . . . ? Co4 Co1 P1 C4 -101.80(19) . . . . ? Co3 Co1 P1 C4 5.15(18) . . . . ? Co2 Co1 P1 C4 129.13(17) . . . . ? S1 Co1 P1 C7 70.78(14) . . . . ? S3 Co1 P1 C7 -173.64(13) . . . . ? S2 Co1 P1 C7 -53.59(14) . . . . ? Co4 Co1 P1 C7 138.31(15) . . . . ? Co3 Co1 P1 C7 -114.75(13) . . . . ? Co2 Co1 P1 C7 9.23(15) . . . . ? S1 Co1 P1 C1 -42.85(18) . . . . ? S3 Co1 P1 C1 72.73(18) . . . . ? S2 Co1 P1 C1 -167.22(18) . . . . ? Co4 Co1 P1 C1 24.7(2) . . . . ? Co3 Co1 P1 C1 131.62(18) . . . . ? Co2 Co1 P1 C1 -104.40(18) . . . . ? S1 Co2 P2 C16 40.43(16) . . . . ? S4 Co2 P2 C16 -73.18(16) . . . . ? S2 Co2 P2 C16 166.37(15) . . . . ? Co4 Co2 P2 C16 -25.37(18) . . . . ? Co1 Co2 P2 C16 99.81(16) . . . . ? Co3 Co2 P2 C16 -130.74(15) 2_766 . . . ? S1 Co2 P2 C13 165.67(17) . . . . ? S4 Co2 P2 C13 52.06(18) . . . . ? S2 Co2 P2 C13 -68.39(18) . . . . ? Co4 Co2 P2 C13 99.87(19) . . . . ? Co1 Co2 P2 C13 -134.94(17) . . . . ? Co3 Co2 P2 C13 -5.49(18) 2_766 . . . ? S1 Co2 P2 C10 -74.23(16) . . . . ? S4 Co2 P2 C10 172.16(16) . . . . ? S2 Co2 P2 C10 51.71(16) . . . . ? Co4 Co2 P2 C10 -140.03(16) . . . . ? Co1 Co2 P2 C10 -14.85(17) . . . . ? Co3 Co2 P2 C10 114.61(16) 2_766 . . . ? S4 Co4 P3 C22 -72.06(14) . . . . ? S3 Co4 P3 C22 86.14(13) . . . . ? S1 Co4 P3 C22 -172.94(13) . . . . ? Co1 Co4 P3 C22 134.85(13) . . . . ? Co2 Co4 P3 C22 -119.32(13) . . . . ? Co3 Co4 P3 C22 -31.40(14) 2_766 . . . ? Co3 Co4 P3 C22 44.77(14) . . . . ? S4 Co4 P3 C25 170.50(13) . . . . ? S3 Co4 P3 C25 -31.30(13) . . . . ? S1 Co4 P3 C25 69.62(13) . . . . ? Co1 Co4 P3 C25 17.41(14) . . . . ? Co2 Co4 P3 C25 123.24(13) . . . . ? Co3 Co4 P3 C25 -148.84(13) 2_766 . . . ? Co3 Co4 P3 C25 -72.66(14) . . . . ? S4 Co4 P3 C19 45.49(14) . . . . ? S3 Co4 P3 C19 -156.30(14) . . . . ? S1 Co4 P3 C19 -55.39(14) . . . . ? Co1 Co4 P3 C19 -107.60(14) . . . . ? Co2 Co4 P3 C19 -1.77(15) . . . . ? Co3 Co4 P3 C19 86.15(14) 2_766 . . . ? Co3 Co4 P3 C19 162.33(14) . . . . ? C4 P1 C1 C3 76.0(5) . . . . ? C7 P1 C1 C3 -173.7(4) . . . . ? Co1 P1 C1 C3 -51.7(5) . . . . ? C4 P1 C1 C2 -59.0(5) . . . . ? C7 P1 C1 C2 51.3(4) . . . . ? Co1 P1 C1 C2 173.3(4) . . . . ? C7 P1 C4 C6 -168.3(3) . . . . ? C1 P1 C4 C6 -60.4(4) . . . . ? Co1 P1 C4 C6 66.3(4) . . . . ? C7 P1 C4 C5 -39.7(5) . . . . ? C1 P1 C4 C5 68.2(5) . . . . ? Co1 P1 C4 C5 -165.1(4) . . . . ? C4 P1 C7 C9 175.8(3) . . . . ? C1 P1 C7 C9 60.4(3) . . . . ? Co1 P1 C7 C9 -59.5(3) . . . . ? C4 P1 C7 C8 -59.9(3) . . . . ? C1 P1 C7 C8 -175.3(3) . . . . ? Co1 P1 C7 C8 64.9(3) . . . . ? C16 P2 C10 C11 173.2(3) . . . . ? C13 P2 C10 C11 63.4(3) . . . . ? Co2 P2 C10 C11 -65.3(3) . . . . ? C16 P2 C10 C12 46.0(4) . . . . ? C13 P2 C10 C12 -63.8(4) . . . . ? Co2 P2 C10 C12 167.5(4) . . . . ? C16 P2 C13 C15 95.2(4) . . . . ? C10 P2 C13 C15 -158.3(3) . . . . ? Co2 P2 C13 C15 -33.5(4) . . . . ? C16 P2 C13 C14 -31.7(5) . . . . ? C10 P2 C13 C14 74.9(5) . . . . ? Co2 P2 C13 C14 -160.4(4) . . . . ? C13 P2 C16 C17 165.7(3) . . . . ? C10 P2 C16 C17 58.2(4) . . . . ? Co2 P2 C16 C17 -62.6(3) . . . . ? C13 P2 C16 C18 -70.3(4) . . . . ? C10 P2 C16 C18 -177.7(3) . . . . ? Co2 P2 C16 C18 61.5(4) . . . . ? C22 P3 C19 C21 -38.6(4) . . . . ? C25 P3 C19 C21 69.3(4) . . . . ? Co4 P3 C19 C21 -164.3(3) . . . . ? C22 P3 C19 C20 -168.0(3) . . . . ? C25 P3 C19 C20 -60.0(4) . . . . ? Co4 P3 C19 C20 66.3(4) . . . . ? C25 P3 C22 C24 59.6(3) . . . . ? C19 P3 C22 C24 173.2(3) . . . . ? Co4 P3 C22 C24 -63.2(3) . . . . ? C25 P3 C22 C23 -177.0(3) . . . . ? C19 P3 C22 C23 -63.4(3) . . . . ? Co4 P3 C22 C23 60.2(3) . . . . ? C22 P3 C25 C27 178.8(3) . . . . ? C19 P3 C25 C27 71.1(4) . . . . ? Co4 P3 C25 C27 -55.8(3) . . . . ? C22 P3 C25 C26 47.6(4) . . . . ? C19 P3 C25 C26 -60.1(4) . . . . ? Co4 P3 C25 C26 173.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.763 _refine_diff_density_min -0.501 _refine_diff_density_rms 0.083 #===END data_8(BF4) _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H126 B Co8 F4 P6 S8' _chemical_formula_weight 1776.10 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.5596(7) _cell_length_b 20.8973(10) _cell_length_c 41.467(2) _cell_angle_alpha 86.0850(10) _cell_angle_beta 81.2200(10) _cell_angle_gamma 88.4730(10) _cell_volume 11583.7(10) _cell_formula_units_Z 6 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description BLOCK _exptl_crystal_colour BROWN _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.528 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5550 _exptl_absorpt_coefficient_mu 2.057 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _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 66596 _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_av_sigmaI/netI 0.0504 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 25.00 _reflns_number_total 40596 _reflns_number_gt 28603 _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^)+(0.0859P)^2^+0.0000P] 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_number_reflns 40596 _refine_ls_number_parameters 2397 _refine_ls_number_restraints 73 _refine_ls_R_factor_all 0.0785 _refine_ls_R_factor_gt 0.0538 _refine_ls_wR_factor_ref 0.1589 _refine_ls_wR_factor_gt 0.1430 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Co 0.568463(6) 0.837624(4) 0.625041(2) 0.02567(3) Uani 1 1 d . A . Co2 Co 0.712954(6) 0.762716(4) 0.609594(2) 0.02577(3) Uani 1 1 d . . . Co3 Co 0.735413(6) 0.888320(4) 0.607602(2) 0.02662(3) Uani 1 1 d . . . Co4 Co 0.660076(7) 0.761224(4) 0.672732(2) 0.02638(3) Uani 1 1 d . . . Co5 Co 0.681941(7) 0.884071(4) 0.671131(2) 0.02703(3) Uani 1 1 d . . . Co6 Co 0.588198(6) 0.757472(4) 0.735593(2) 0.02565(3) Uani 1 1 d . . . Co7 Co 0.611898(6) 0.884462(4) 0.734000(2) 0.02546(3) Uani 1 1 d . . . Co8 Co 0.755933(6) 0.807136(4) 0.724272(2) 0.02590(3) Uani 1 1 d . . . S1 S 0.666933(13) 0.834146(8) 0.575246(4) 0.03089(5) Uani 1 1 d . . . S2 S 0.571352(12) 0.731269(8) 0.636045(4) 0.02779(5) Uani 1 1 d . . . S3 S 0.609295(12) 0.938124(8) 0.633293(4) 0.02895(5) Uani 1 1 d . . . S4 S 0.786449(12) 0.815889(8) 0.643601(4) 0.02764(5) Uani 1 1 d . . . S5 S 0.549798(12) 0.830466(7) 0.697450(4) 0.02588(5) Uani 1 1 d . . . S6 S 0.720981(12) 0.708044(8) 0.712988(4) 0.02915(5) Uani 1 1 d . . . S7 S 0.760033(12) 0.911618(8) 0.710929(4) 0.02913(5) Uani 1 1 d . . . S8 S 0.644466(13) 0.812179(8) 0.770806(4) 0.03045(5) Uani 1 1 d . . . P1 P 0.411821(12) 0.851994(8) 0.613534(5) 0.02808(5) Uani 1 1 d . . . P2 P 0.799525(15) 0.678709(10) 0.588589(5) 0.04173(6) Uani 1 1 d . . . P3 P 0.844068(15) 0.961776(10) 0.582195(6) 0.04623(7) Uani 1 1 d . . . P4 P 0.474364(13) 0.682312(8) 0.755033(5) 0.03066(5) Uani 1 1 d . . . P5 P 0.535204(13) 0.977740(8) 0.748681(5) 0.03117(5) Uani 1 1 d . . . P6 P 0.910485(13) 0.791643(9) 0.736568(5) 0.03265(5) Uani 1 1 d . . . C2 C 0.30571(7) 0.79218(5) 0.669731(19) 0.0857(4) Uani 1 1 d D . . C5 C 0.33501(6) 0.92737(4) 0.665467(17) 0.0620(3) Uani 1 1 d D . . C8 C 0.43246(6) 0.78328(4) 0.557593(19) 0.0902(4) Uani 1 1 d D . . C1 C 0.32694(8) 0.78192(7) 0.63194(3) 0.0523(6) Uani 0.50 1 d PD A 1 C3 C 0.23548(8) 0.77615(6) 0.61373(3) 0.0388(5) Uani 0.50 1 d PD A 1 C4 C 0.35025(8) 0.92926(7) 0.62825(3) 0.0441(5) Uani 0.50 1 d PD A 1 C6 C 0.24793(8) 0.94440(7) 0.61720(4) 0.0562(6) Uani 0.50 1 d PD A 1 C7 C 0.40493(10) 0.85578(4) 0.56775(4) 0.0504(5) Uani 0.50 1 d PD A 1 C1' C 0.31310(9) 0.86102(4) 0.64993(3) 0.0357(4) Uani 0.50 1 d PD A 2 C3' C 0.25762(7) 0.77781(7) 0.59150(4) 0.0381(5) Uani 0.50 1 d PD A 2 C4' C 0.39566(7) 0.92817(6) 0.58666(3) 0.0403(5) Uani 0.50 1 d PD A 2 C6' C 0.28659(8) 0.94623(7) 0.58289(4) 0.0454(5) Uani 0.50 1 d PD A 2 C7' C 0.37083(7) 0.78137(6) 0.59289(3) 0.0341(4) Uani 0.50 1 d PD A 2 C9 C 0.45538(6) 0.92279(4) 0.552602(19) 0.0627(3) Uani 1 1 d D . . C10 C 0.82321(8) 0.61403(4) 0.62026(3) 0.1070(4) Uani 1 1 d . . . H10A H 0.8486 0.6365 0.6378 0.128 Uiso 1 1 calc R . . C11 C 0.72783(10) 0.58443(5) 0.63606(4) 0.1620(7) Uani 1 1 d . . . H11A H 0.7415 0.5511 0.6527 0.243 Uiso 1 1 calc R . . H11B H 0.6957 0.5653 0.6195 0.243 Uiso 1 1 calc R . . H11C H 0.6835 0.6174 0.6464 0.243 Uiso 1 1 calc R . . C12 C 0.90398(11) 0.56958(7) 0.60783(5) 0.2373(11) Uani 1 1 d . . . H12A H 0.9143 0.5369 0.6252 0.356 Uiso 1 1 calc R . . H12B H 0.9656 0.5935 0.6009 0.356 Uiso 1 1 calc R . . H12C H 0.8857 0.5487 0.5892 0.356 Uiso 1 1 calc R . . C13 C 0.92729(6) 0.69800(5) 0.56707(2) 0.0773(4) Uani 1 1 d . . . H13A H 0.9582 0.6601 0.5557 0.093 Uiso 1 1 calc R . . C14 C 0.99293(6) 0.71955(5) 0.59057(3) 0.0874(4) Uani 1 1 d . . . H14A H 1.0594 0.7296 0.5786 0.131 Uiso 1 1 calc R . . H14B H 0.9987 0.6852 0.6075 0.131 Uiso 1 1 calc R . . H14C H 0.9633 0.7579 0.6008 0.131 Uiso 1 1 calc R . . C15 C 0.91508(10) 0.76020(8) 0.53977(3) 0.1692(8) Uani 1 1 d . . . H15A H 0.9810 0.7719 0.5279 0.254 Uiso 1 1 calc R . . H15B H 0.8848 0.7970 0.5513 0.254 Uiso 1 1 calc R . . H15C H 0.8724 0.7479 0.5242 0.254 Uiso 1 1 calc R . . C16 C 0.74101(7) 0.64709(5) 0.55459(3) 0.1170(4) Uani 1 1 d . . . H16A H 0.7554 0.6848 0.5385 0.140 Uiso 1 1 calc R . . C17 C 0.64258(9) 0.64873(6) 0.55616(3) 0.1568(6) Uani 1 1 d . . . H17A H 0.6245 0.6307 0.5367 0.235 Uiso 1 1 calc R . . H17B H 0.6183 0.6932 0.5572 0.235 Uiso 1 1 calc R . . H17C H 0.6122 0.6235 0.5758 0.235 Uiso 1 1 calc R . . C18 C 0.80139(10) 0.59925(6) 0.53519(3) 0.1725(6) Uani 1 1 d . . . H18A H 0.7646 0.5857 0.5183 0.259 Uiso 1 1 calc R . . H18B H 0.8150 0.5619 0.5496 0.259 Uiso 1 1 calc R . . H18C H 0.8646 0.6183 0.5248 0.259 Uiso 1 1 calc R . . C19 C 0.96172(6) 0.92600(5) 0.56272(3) 0.0817(4) Uani 1 1 d . . . H19A H 0.9466 0.8950 0.5469 0.098 Uiso 1 1 calc R . . C20 C 1.03744(12) 0.97604(8) 0.54452(4) 0.2248(10) Uani 1 1 d . . . H20A H 1.0975 0.9537 0.5344 0.337 Uiso 1 1 calc R . . H20B H 1.0556 1.0051 0.5602 0.337 Uiso 1 1 calc R . . H20C H 1.0069 1.0008 0.5276 0.337 Uiso 1 1 calc R . . C21 C 1.01822(7) 0.89149(5) 0.58730(3) 0.1138(5) Uani 1 1 d . . . H21A H 1.0794 0.8723 0.5759 0.171 Uiso 1 1 calc R . . H21B H 0.9766 0.8577 0.5996 0.171 Uiso 1 1 calc R . . H21C H 1.0354 0.9220 0.6024 0.171 Uiso 1 1 calc R . . C22 C 0.79655(7) 1.00652(5) 0.54824(2) 0.0747(4) Uani 1 1 d . . . H22A H 0.8448 1.0413 0.5397 0.090 Uiso 1 1 calc R . . C23 C 0.69394(7) 1.03747(5) 0.55628(3) 0.1314(5) Uani 1 1 d . . . H23A H 0.6760 1.0608 0.5366 0.197 Uiso 1 1 calc R . . H23B H 0.6949 1.0674 0.5734 0.197 Uiso 1 1 calc R . . H23C H 0.6447 1.0042 0.5640 0.197 Uiso 1 1 calc R . . C24 C 0.79006(8) 0.96602(5) 0.52184(3) 0.1067(5) Uani 1 1 d . . . H24A H 0.7654 0.9914 0.5039 0.160 Uiso 1 1 calc R . . H24B H 0.7440 0.9310 0.5297 0.160 Uiso 1 1 calc R . . H24C H 0.8563 0.9482 0.5141 0.160 Uiso 1 1 calc R . . C25 C 0.86701(10) 1.02582(5) 0.60851(3) 0.1356(6) Uani 1 1 d . . . H25A H 0.8001 1.0477 0.6122 0.163 Uiso 1 1 calc R . . C26 C 0.93226(12) 1.07962(6) 0.59129(4) 0.2373(8) Uani 1 1 d . . . H26A H 0.9395 1.1119 0.6068 0.356 Uiso 1 1 calc R . . H26B H 0.9012 1.0996 0.5732 0.356 Uiso 1 1 calc R . . H26C H 0.9982 1.0622 0.5828 0.356 Uiso 1 1 calc R . . C27 C 0.88381(10) 1.01191(6) 0.63900(3) 0.1859(6) Uani 1 1 d . . . H27A H 0.8922 1.0517 0.6494 0.279 Uiso 1 1 calc R . . H27B H 0.9446 0.9853 0.6387 0.279 Uiso 1 1 calc R . . H27C H 0.8271 0.9884 0.6514 0.279 Uiso 1 1 calc R . . C28 C 0.41969(6) 0.64638(4) 0.721886(19) 0.0479(3) Uani 1 1 d . . . H28A H 0.4044 0.6831 0.7066 0.057 Uiso 1 1 calc R . . C29 C 0.32168(7) 0.60999(5) 0.73182(3) 0.0881(4) Uani 1 1 d . . . H29A H 0.3003 0.5940 0.7123 0.132 Uiso 1 1 calc R . . H29B H 0.2701 0.6390 0.7421 0.132 Uiso 1 1 calc R . . H29C H 0.3320 0.5738 0.7473 0.132 Uiso 1 1 calc R . . C30 C 0.49376(7) 0.60483(4) 0.70234(2) 0.0645(3) Uani 1 1 d . . . H30A H 0.4630 0.5872 0.6850 0.097 Uiso 1 1 calc R . . H30B H 0.5154 0.5696 0.7166 0.097 Uiso 1 1 calc R . . H30C H 0.5516 0.6303 0.6925 0.097 Uiso 1 1 calc R . . C31 C 0.36527(5) 0.71291(3) 0.782037(18) 0.0380(2) Uani 1 1 d . . . H31A H 0.3187 0.6766 0.7892 0.046 Uiso 1 1 calc R . . C32 C 0.31070(6) 0.76460(4) 0.76334(2) 0.0635(3) Uani 1 1 d . . . H32A H 0.2526 0.7805 0.7778 0.095 Uiso 1 1 calc R . . H32B H 0.2886 0.7463 0.7445 0.095 Uiso 1 1 calc R . . H32C H 0.3559 0.8001 0.7557 0.095 Uiso 1 1 calc R . . C33 C 0.39598(6) 0.73951(4) 0.81268(2) 0.0529(3) Uani 1 1 d . . . H33A H 0.3365 0.7551 0.8266 0.079 Uiso 1 1 calc R . . H33B H 0.4423 0.7749 0.8061 0.079 Uiso 1 1 calc R . . H33C H 0.4287 0.7054 0.8248 0.079 Uiso 1 1 calc R . . C34 C 0.52551(6) 0.61309(3) 0.77832(2) 0.0456(3) Uani 1 1 d . . . H34A H 0.5580 0.5841 0.7614 0.055 Uiso 1 1 calc R . . C35 C 0.44585(7) 0.57174(4) 0.80062(3) 0.0827(4) Uani 1 1 d . . . H35A H 0.4789 0.5362 0.8117 0.124 Uiso 1 1 calc R . . H35B H 0.4002 0.5546 0.7873 0.124 Uiso 1 1 calc R . . H35C H 0.4081 0.5983 0.8170 0.124 Uiso 1 1 calc R . . C36 C 0.60835(7) 0.63123(4) 0.79682(2) 0.0682(3) Uani 1 1 d . . . H36A H 0.6324 0.5928 0.8083 0.102 Uiso 1 1 calc R . . H36B H 0.5824 0.6625 0.8127 0.102 Uiso 1 1 calc R . . H36C H 0.6635 0.6500 0.7813 0.102 Uiso 1 1 calc R . . C37 C 0.52326(5) 1.03451(3) 0.712766(19) 0.0391(2) Uani 1 1 d . . . H37A H 0.5014 1.0079 0.6961 0.047 Uiso 1 1 calc R . . C38 C 0.44534(6) 1.08838(4) 0.71777(2) 0.0662(3) Uani 1 1 d . . . H38A H 0.4460 1.1147 0.6973 0.099 Uiso 1 1 calc R . . H38B H 0.4609 1.1151 0.7348 0.099 Uiso 1 1 calc R . . H38C H 0.3791 1.0699 0.7245 0.099 Uiso 1 1 calc R . . C39 C 0.62404(6) 1.06195(4) 0.69693(2) 0.0558(3) Uani 1 1 d . . . H39A H 0.6146 1.0913 0.6782 0.084 Uiso 1 1 calc R . . H39B H 0.6695 1.0268 0.6896 0.084 Uiso 1 1 calc R . . H39C H 0.6526 1.0853 0.7129 0.084 Uiso 1 1 calc R . . C40 C 0.40669(5) 0.97010(4) 0.770946(19) 0.0434(2) Uani 1 1 d . . . H40A H 0.3814 1.0135 0.7774 0.052 Uiso 1 1 calc R . . C41 C 0.33823(5) 0.94418(4) 0.74886(2) 0.0540(3) Uani 1 1 d . . . H41A H 0.2704 0.9403 0.7609 0.081 Uiso 1 1 calc R . . H41B H 0.3630 0.9019 0.7421 0.081 Uiso 1 1 calc R . . H41C H 0.3375 0.9737 0.7295 0.081 Uiso 1 1 calc R . . C42 C 0.40660(6) 0.92581(4) 0.80172(2) 0.0624(3) Uani 1 1 d . . . H42A H 0.3383 0.9219 0.8134 0.094 Uiso 1 1 calc R . . H42B H 0.4490 0.9437 0.8159 0.094 Uiso 1 1 calc R . . H42C H 0.4325 0.8834 0.7956 0.094 Uiso 1 1 calc R . . C43 C 0.60598(6) 1.02099(3) 0.775177(19) 0.0449(2) Uani 1 1 d . . . H43A H 0.6640 1.0398 0.7600 0.054 Uiso 1 1 calc R . . C44 C 0.55221(7) 1.07739(4) 0.79100(2) 0.0942(4) Uani 1 1 d . . . H44A H 0.5956 1.0973 0.8042 0.141 Uiso 1 1 calc R . . H44B H 0.4912 1.0628 0.8051 0.141 Uiso 1 1 calc R . . H44C H 0.5349 1.1088 0.7740 0.141 Uiso 1 1 calc R . . C45 C 0.65120(7) 0.97889(4) 0.79981(2) 0.0663(3) Uani 1 1 d . . . H45A H 0.6878 1.0052 0.8125 0.099 Uiso 1 1 calc R . . H45B H 0.6972 0.9478 0.7886 0.099 Uiso 1 1 calc R . . H45C H 0.5983 0.9560 0.8145 0.099 Uiso 1 1 calc R . . C46 C 0.95113(6) 0.85928(4) 0.75856(2) 0.0540(3) Uani 1 1 d . . . H46A H 0.9430 0.8989 0.7442 0.065 Uiso 1 1 calc R . . C47 C 0.88121(7) 0.86913(5) 0.79077(2) 0.1118(4) Uani 1 1 d . . . H47A H 0.9045 0.9051 0.8014 0.168 Uiso 1 1 calc R . . H47B H 0.8812 0.8301 0.8053 0.168 Uiso 1 1 calc R . . H47C H 0.8134 0.8785 0.7862 0.168 Uiso 1 1 calc R . . C48 C 1.06084(6) 0.85850(4) 0.76431(3) 0.0744(4) Uani 1 1 d . . . H48A H 1.0731 0.8965 0.7756 0.112 Uiso 1 1 calc R . . H48B H 1.1049 0.8588 0.7432 0.112 Uiso 1 1 calc R . . H48C H 1.0743 0.8197 0.7777 0.112 Uiso 1 1 calc R . . C49 C 0.92362(6) 0.71419(4) 0.76111(2) 0.0515(3) Uani 1 1 d . . . H49A H 0.9010 0.6807 0.7479 0.062 Uiso 1 1 calc R . . C50 C 1.03086(6) 0.69336(4) 0.76576(3) 0.0836(4) Uani 1 1 d . . . H50A H 1.0293 0.6520 0.7785 0.125 Uiso 1 1 calc R . . H50B H 1.0598 0.7257 0.7774 0.125 Uiso 1 1 calc R . . H50C H 1.0716 0.6891 0.7443 0.125 Uiso 1 1 calc R . . C51 C 0.85401(7) 0.70888(5) 0.79302(2) 0.0742(4) Uani 1 1 d . . . H51A H 0.8643 0.6672 0.8044 0.111 Uiso 1 1 calc R . . H51B H 0.7848 0.7128 0.7888 0.111 Uiso 1 1 calc R . . H51C H 0.8675 0.7432 0.8066 0.111 Uiso 1 1 calc R . . C52 C 1.01094(6) 0.78671(4) 0.70147(2) 0.0544(3) Uani 1 1 d . . . H52A H 1.0754 0.7798 0.7102 0.065 Uiso 1 1 calc R . . C53 C 1.01724(6) 0.85134(4) 0.68053(2) 0.0641(3) Uani 1 1 d . . . H53A H 1.0711 0.8487 0.6620 0.096 Uiso 1 1 calc R . . H53B H 1.0308 0.8859 0.6940 0.096 Uiso 1 1 calc R . . H53C H 0.9538 0.8602 0.6724 0.096 Uiso 1 1 calc R . . C54 C 0.99473(6) 0.72679(4) 0.68180(2) 0.0622(3) Uani 1 1 d . . . H54A H 1.0485 0.7242 0.6632 0.093 Uiso 1 1 calc R . . H54B H 0.9304 0.7313 0.6738 0.093 Uiso 1 1 calc R . . H54C H 0.9952 0.6876 0.6962 0.093 Uiso 1 1 calc R . . B1 B 0.06238(7) 0.98203(5) 0.83678(2) 0.0478(3) Uani 1 1 d . . . F1 F -0.01703(3) 0.99089(2) 0.819060(12) 0.06433(17) Uani 1 1 d . . . F2 F 0.14756(4) 0.97287(3) 0.815653(14) 0.0900(2) Uani 1 1 d . . . F3 F 0.04390(5) 0.93288(2) 0.860137(15) 0.0929(2) Uani 1 1 d . . . F4 F 0.07051(4) 1.03751(2) 0.852923(13) 0.0769(2) Uani 1 1 d . . . Co1A Co 0.078155(6) 0.335758(4) 0.610008(2) 0.02980(3) Uani 1 1 d . B . Co2A Co 0.247351(7) 0.284482(4) 0.597944(2) 0.02795(3) Uani 1 1 d . . . Co3A Co 0.221020(7) 0.411096(4) 0.600675(2) 0.02820(3) Uani 1 1 d . . . Co4A Co 0.174422(7) 0.270311(4) 0.660757(2) 0.02735(3) Uani 1 1 d . . . Co5A Co 0.148604(7) 0.392426(4) 0.663586(2) 0.02760(3) Uani 1 1 d . . . Co6A Co 0.121259(6) 0.253596(4) 0.723994(2) 0.02391(2) Uani 1 1 d . . . Co7A Co 0.093768(6) 0.378013(4) 0.726700(2) 0.02429(2) Uani 1 1 d . . . Co8A Co 0.263538(6) 0.330591(4) 0.708476(2) 0.02424(3) Uani 1 1 d . C . S1A S 0.189541(13) 0.351095(9) 0.563334(4) 0.03341(5) Uani 1 1 d . . . S2A S 0.115144(13) 0.232760(8) 0.619410(4) 0.03347(5) Uani 1 1 d . . . S3A S 0.073006(13) 0.436403(8) 0.624242(4) 0.03369(5) Uani 1 1 d . . . S4A S 0.283640(12) 0.344369(7) 0.637027(4) 0.02693(5) Uani 1 1 d . . . S5A S 0.045355(12) 0.317935(8) 0.690092(4) 0.02800(5) Uani 1 1 d . . . S6A S 0.263469(12) 0.227023(7) 0.697335(4) 0.02651(5) Uani 1 1 d . . . S7A S 0.217493(12) 0.434422(7) 0.702067(4) 0.02792(5) Uani 1 1 d . . . S8A S 0.166134(12) 0.314330(8) 0.758564(4) 0.02692(5) Uani 1 1 d . . . P1A P -0.077163(14) 0.328666(12) 0.598234(5) 0.04869(7) Uani 1 1 d . . . P2A P 0.359895(14) 0.209681(9) 0.578742(5) 0.03696(6) Uani 1 1 d . . . P3A P 0.294932(16) 0.504940(9) 0.583837(5) 0.04277(6) Uani 1 1 d . . . P4A P 0.050789(13) 0.160244(8) 0.745224(4) 0.02828(5) Uani 1 1 d . . . P5A P -0.029197(14) 0.437633(8) 0.752679(5) 0.03147(5) Uani 1 1 d . . . P6A P 0.421236(12) 0.339724(8) 0.718977(4) 0.02601(5) Uani 1 1 d . . . C2A C -0.21791(6) 0.24063(6) 0.58835(3) 0.2327(8) Uani 1 1 d D . . C1A C -0.13321(8) 0.24292(6) 0.61076(2) 0.0375(4) Uani 0.50 1 d PD B 1 C3A C -0.13734(10) 0.22482(7) 0.64753(3) 0.0455(5) Uani 0.50 1 d PD B 1 C4A C -0.16336(7) 0.39004(6) 0.61512(2) 0.0311(4) Uani 0.50 1 d PD B 1 C5A C -0.26451(7) 0.39580(8) 0.60224(3) 0.0434(5) Uani 0.50 1 d PD B 1 C7A C -0.07833(10) 0.33408(5) 0.55307(3) 0.0568(6) Uani 0.50 1 d PD B 1 C1A' C -0.10478(9) 0.26419(12) 0.57375(4) 0.1606(11) Uani 0.50 1 d PD B 2 C3A' C -0.16635(18) 0.25808(7) 0.65285(5) 0.1100(11) Uani 0.50 1 d PD B 2 C4A' C -0.18084(14) 0.32637(5) 0.63676(4) 0.1982(13) Uani 0.50 1 d PD B 2 C5A' C -0.22569(9) 0.42028(13) 0.57252(7) 0.1275(11) Uani 0.50 1 d PD B 2 C7A' C -0.11114(8) 0.41348(10) 0.57199(3) 0.1052(9) Uani 0.50 1 d PD B 2 C6A C -0.17848(6) 0.39000(4) 0.652596(18) 0.0605(3) Uani 1 1 d D . . C8A C -0.02504(7) 0.27020(5) 0.54060(2) 0.1252(5) Uani 1 1 d D . . C9A C -0.04786(7) 0.40452(5) 0.53850(2) 0.0972(5) Uani 1 1 d D . . C10A C 0.30877(6) 0.15472(4) 0.55264(2) 0.0670(3) Uani 1 1 d . . . H10B H 0.2716 0.1229 0.5688 0.080 Uiso 1 1 calc R . . C11A C 0.23449(8) 0.17992(5) 0.53431(3) 0.1141(4) Uani 1 1 d . . . H11D H 0.2125 0.1461 0.5219 0.171 Uiso 1 1 calc R . . H11E H 0.2623 0.2152 0.5191 0.171 Uiso 1 1 calc R . . H11F H 0.1775 0.1959 0.5492 0.171 Uiso 1 1 calc R . . C12A C 0.38871(8) 0.11299(5) 0.53271(3) 0.0971(4) Uani 1 1 d . . . H12D H 0.3561 0.0845 0.5199 0.146 Uiso 1 1 calc R . . H12E H 0.4256 0.0872 0.5477 0.146 Uiso 1 1 calc R . . H12F H 0.4350 0.1408 0.5179 0.146 Uiso 1 1 calc R . . C13A C 0.40215(6) 0.15885(4) 0.61281(2) 0.0525(3) Uani 1 1 d . . . H13B H 0.4133 0.1893 0.6295 0.063 Uiso 1 1 calc R . . C14A C 0.32178(7) 0.11396(4) 0.62996(2) 0.0686(4) Uani 1 1 d . . . H14D H 0.3474 0.0883 0.6476 0.103 Uiso 1 1 calc R . . H14E H 0.3026 0.0854 0.6142 0.103 Uiso 1 1 calc R . . H14F H 0.2634 0.1391 0.6391 0.103 Uiso 1 1 calc R . . C15A C 0.50159(7) 0.12159(5) 0.60506(3) 0.0906(4) Uani 1 1 d . . . H15D H 0.5157 0.0968 0.6248 0.136 Uiso 1 1 calc R . . H15E H 0.5555 0.1519 0.5976 0.136 Uiso 1 1 calc R . . H15F H 0.4968 0.0924 0.5879 0.136 Uiso 1 1 calc R . . C16A C 0.47657(6) 0.24204(4) 0.55512(2) 0.0582(3) Uani 1 1 d . . . H16B H 0.5226 0.2051 0.5491 0.070 Uiso 1 1 calc R . . C17A C 0.45654(8) 0.27917(5) 0.52344(2) 0.0880(4) Uani 1 1 d . . . H17D H 0.5194 0.2960 0.5114 0.132 Uiso 1 1 calc R . . H17E H 0.4099 0.3149 0.5288 0.132 Uiso 1 1 calc R . . H17F H 0.4275 0.2504 0.5099 0.132 Uiso 1 1 calc R . . C18A C 0.52657(6) 0.28383(4) 0.57584(3) 0.0798(4) Uani 1 1 d . . . H18D H 0.5885 0.3006 0.5631 0.120 Uiso 1 1 calc R . . H18E H 0.5420 0.2584 0.5952 0.120 Uiso 1 1 calc R . . H18F H 0.4818 0.3196 0.5826 0.120 Uiso 1 1 calc R . . C19A C 0.22158(8) 0.55912(4) 0.55913(2) 0.0765(4) Uani 1 1 d . . . H19B H 0.1739 0.5818 0.5756 0.092 Uiso 1 1 calc R . . C20A C 0.15659(8) 0.52541(5) 0.53993(3) 0.1040(4) Uani 1 1 d . . . H20D H 0.1186 0.5571 0.5281 0.156 Uiso 1 1 calc R . . H20E H 0.1103 0.4978 0.5548 0.156 Uiso 1 1 calc R . . H20F H 0.1982 0.4992 0.5243 0.156 Uiso 1 1 calc R . . C21A C 0.27736(10) 0.61274(5) 0.53759(3) 0.1424(6) Uani 1 1 d . . . H21D H 0.2302 0.6386 0.5262 0.214 Uiso 1 1 calc R . . H21E H 0.3286 0.5941 0.5215 0.214 Uiso 1 1 calc R . . H21F H 0.3091 0.6400 0.5512 0.214 Uiso 1 1 calc R . . C22A C 0.41907(7) 0.49668(4) 0.55854(2) 0.0698(3) Uani 1 1 d . . . H22B H 0.4441 0.5405 0.5507 0.084 Uiso 1 1 calc R . . C23A C 0.40769(9) 0.45899(5) 0.52856(3) 0.1190(5) Uani 1 1 d . . . H23D H 0.4729 0.4545 0.5149 0.178 Uiso 1 1 calc R . . H23E H 0.3615 0.4822 0.5158 0.178 Uiso 1 1 calc R . . H23F H 0.3815 0.4164 0.5360 0.178 Uiso 1 1 calc R . . C24A C 0.49180(7) 0.46391(5) 0.57863(3) 0.1021(5) Uani 1 1 d . . . H24D H 0.5573 0.4602 0.5651 0.153 Uiso 1 1 calc R . . H24E H 0.4678 0.4210 0.5866 0.153 Uiso 1 1 calc R . . H24F H 0.4975 0.4892 0.5973 0.153 Uiso 1 1 calc R . . C25A C 0.31728(6) 0.55142(4) 0.61880(2) 0.0579(3) Uani 1 1 d . . . H25B H 0.3461 0.5205 0.6345 0.069 Uiso 1 1 calc R . . C26A C 0.22090(8) 0.57707(4) 0.63710(2) 0.0740(4) Uani 1 1 d . . . H26D H 0.2354 0.6009 0.6553 0.111 Uiso 1 1 calc R . . H26E H 0.1771 0.5412 0.6456 0.111 Uiso 1 1 calc R . . H26F H 0.1877 0.6057 0.6222 0.111 Uiso 1 1 calc R . . C27A C 0.39178(8) 0.60574(4) 0.61004(3) 0.1060(5) Uani 1 1 d . . . H27D H 0.3988 0.6273 0.6298 0.159 Uiso 1 1 calc R . . H27E H 0.3676 0.6366 0.5941 0.159 Uiso 1 1 calc R . . H27F H 0.4567 0.5881 0.6006 0.159 Uiso 1 1 calc R . . C28A C 0.09323(6) 0.09338(3) 0.719195(19) 0.0467(3) Uani 1 1 d . . . H28B H 0.1668 0.0996 0.7132 0.056 Uiso 1 1 calc R . . C29A C 0.08425(8) 0.02580(4) 0.73415(2) 0.0739(4) Uani 1 1 d . . . H29D H 0.1103 -0.0042 0.7176 0.111 Uiso 1 1 calc R . . H29E H 0.0139 0.0167 0.7422 0.111 Uiso 1 1 calc R . . H29F H 0.1226 0.0208 0.7524 0.111 Uiso 1 1 calc R . . C30A C 0.05487(7) 0.09885(4) 0.68665(2) 0.0668(3) Uani 1 1 d . . . H30D H 0.0803 0.0625 0.6739 0.100 Uiso 1 1 calc R . . H30E H 0.0778 0.1390 0.6746 0.100 Uiso 1 1 calc R . . H30F H -0.0183 0.0986 0.6904 0.100 Uiso 1 1 calc R . . C31A C -0.08732(5) 0.16151(4) 0.75523(2) 0.0455(3) Uani 1 1 d . . . H31B H -0.1030 0.1936 0.7722 0.055 Uiso 1 1 calc R . . C32A C -0.13944(6) 0.18679(4) 0.72739(2) 0.0670(3) Uani 1 1 d . . . H32D H -0.2118 0.1864 0.7344 0.101 Uiso 1 1 calc R . . H32E H -0.1222 0.1596 0.7089 0.101 Uiso 1 1 calc R . . H32F H -0.1183 0.2308 0.7206 0.101 Uiso 1 1 calc R . . C33A C -0.13592(6) 0.09876(4) 0.77139(3) 0.0800(4) Uani 1 1 d . . . H33D H -0.2085 0.1049 0.7757 0.120 Uiso 1 1 calc R . . H33E H -0.1107 0.0877 0.7920 0.120 Uiso 1 1 calc R . . H33F H -0.1193 0.0640 0.7567 0.120 Uiso 1 1 calc R . . C34A C 0.09021(5) 0.13380(3) 0.784949(17) 0.0353(2) Uani 1 1 d . . . H34B H 0.0631 0.0900 0.7915 0.042 Uiso 1 1 calc R . . C35A C 0.04972(6) 0.17772(4) 0.811985(19) 0.0520(3) Uani 1 1 d . . . H35D H 0.0720 0.1616 0.8325 0.078 Uiso 1 1 calc R . . H35E H -0.0234 0.1785 0.8149 0.078 Uiso 1 1 calc R . . H35F H 0.0745 0.2212 0.8060 0.078 Uiso 1 1 calc R . . C36A C 0.20223(6) 0.12889(4) 0.78159(2) 0.0521(3) Uani 1 1 d . . . H36D H 0.2217 0.1145 0.8027 0.078 Uiso 1 1 calc R . . H36E H 0.2309 0.1710 0.7745 0.078 Uiso 1 1 calc R . . H36F H 0.2270 0.0980 0.7654 0.078 Uiso 1 1 calc R . . C37A C -0.13424(5) 0.39026(3) 0.77483(2) 0.0442(3) Uani 1 1 d . . . H37B H -0.1830 0.4208 0.7865 0.053 Uiso 1 1 calc R . . C38A C -0.18742(6) 0.35679(4) 0.75155(2) 0.0725(4) Uani 1 1 d . . . H38D H -0.2430 0.3323 0.7640 0.109 Uiso 1 1 calc R . . H38E H -0.1407 0.3275 0.7392 0.109 Uiso 1 1 calc R . . H38F H -0.2131 0.3887 0.7364 0.109 Uiso 1 1 calc R . . C39A C -0.09871(7) 0.34404(4) 0.80029(2) 0.0744(4) Uani 1 1 d . . . H39D H -0.1554 0.3196 0.8120 0.112 Uiso 1 1 calc R . . H39E H -0.0690 0.3680 0.8158 0.112 Uiso 1 1 calc R . . H39F H -0.0487 0.3145 0.7896 0.112 Uiso 1 1 calc R . . C40A C 0.01440(7) 0.48482(5) 0.78383(2) 0.0943(4) Uani 1 1 d . . . H40B H 0.0118 0.5247 0.7692 0.113 Uiso 1 1 calc R . . C41A C 0.11090(7) 0.49356(5) 0.78409(2) 0.1135(4) Uani 1 1 d . . . H41D H 0.1192 0.5197 0.8022 0.170 Uiso 1 1 calc R . . H41E H 0.1403 0.5156 0.7634 0.170 Uiso 1 1 calc R . . H41F H 0.1444 0.4519 0.7869 0.170 Uiso 1 1 calc R . . C42A C -0.06483(7) 0.51317(4) 0.80916(2) 0.0705(3) Uani 1 1 d . . . H42D H -0.0326 0.5376 0.8239 0.106 Uiso 1 1 calc R . . H42E H -0.1036 0.4785 0.8218 0.106 Uiso 1 1 calc R . . H42F H -0.1094 0.5417 0.7981 0.106 Uiso 1 1 calc R . . C43A C -0.08843(6) 0.49383(4) 0.72510(2) 0.0629(3) Uani 1 1 d . . . H43B H -0.1102 0.4663 0.7088 0.076 Uiso 1 1 calc R . . C44A C -0.18430(6) 0.52846(4) 0.74003(2) 0.0773(4) Uani 1 1 d . . . H44D H -0.2096 0.5563 0.7230 0.116 Uiso 1 1 calc R . . H44E H -0.1697 0.5544 0.7575 0.116 Uiso 1 1 calc R . . H44F H -0.2347 0.4967 0.7491 0.116 Uiso 1 1 calc R . . C45A C -0.01916(8) 0.53902(4) 0.70562(3) 0.1102(4) Uani 1 1 d . . . H45D H -0.0553 0.5670 0.6913 0.165 Uiso 1 1 calc R . . H45E H 0.0335 0.5152 0.6923 0.165 Uiso 1 1 calc R . . H45F H 0.0108 0.5651 0.7202 0.165 Uiso 1 1 calc R . . C47A C 0.52273(6) 0.27140(4) 0.66705(2) 0.0533(3) Uani 1 1 d . . . C50A C 0.48752(7) 0.42824(4) 0.66505(2) 0.0710(3) Uani 1 1 d . . . C46A C 0.50244(6) 0.27032(4) 0.70521(2) 0.0350(3) Uani 0.8271(5) 1 d P C 1 C48A C 0.60297(6) 0.26304(4) 0.71890(2) 0.0470(3) Uani 0.8271(5) 1 d P C 1 C49A C 0.47887(6) 0.41886(4) 0.70276(2) 0.0382(3) Uani 0.8271(5) 1 d P C 1 C51A C 0.58162(7) 0.43002(5) 0.71244(2) 0.0478(3) Uani 0.8271(5) 1 d P C 1 C52A C 0.43175(6) 0.34070(4) 0.76245(2) 0.0389(3) Uani 0.8271(5) 1 d P C 1 C46C C 0.4632(2) 0.26397(14) 0.74643(10) 0.0243(11) Uani 0.1729(5) 1 d P C 2 C48C C 0.5766(3) 0.25525(18) 0.74494(10) 0.0317(12) Uani 0.1729(5) 1 d P C 2 C49C C 0.5197(3) 0.34001(19) 0.68463(11) 0.0373(8) Uani 0.1729(5) 1 d PU C 2 C51C C 0.5525(3) 0.42727(19) 0.74388(11) 0.0400(8) Uani 0.1729(5) 1 d PU C 2 C52C C 0.4327(3) 0.41479(15) 0.74217(11) 0.0371(13) Uani 0.1729(5) 1 d P C 2 C53A C 0.37190(6) 0.39977(4) 0.77774(2) 0.0631(3) Uani 1 1 d . . . C54A C 0.40329(6) 0.27228(4) 0.78109(2) 0.0550(3) Uani 1 1 d . . . B1A B 0.78236(10) 0.18491(7) 0.49740(4) 0.1203(5) Uani 1 1 d . . . F1A F 0.70063(7) 0.20766(8) 0.51508(3) 0.3436(8) Uani 1 1 d . . . F2A F 0.81657(6) 0.22988(4) 0.47635(2) 0.1769(4) Uani 1 1 d . . . F3A F 0.74611(7) 0.14113(5) 0.48223(3) 0.2775(5) Uani 1 1 d . . . F4A F 0.84590(5) 0.15896(3) 0.51547(2) 0.1471(3) Uani 1 1 d . . . Co1B Co 0.576673(6) 0.062775(4) 0.935450(2) 0.02399(2) Uani 1 1 d . . . Co2B Co 0.552983(6) -0.064192(4) 0.938419(2) 0.02335(2) Uani 1 1 d . . . Co3B Co 0.408995(6) 0.012638(4) 0.950222(2) 0.02388(2) Uani 1 1 d . . . Co4B Co 0.510918(7) 0.061279(4) 0.998524(2) 0.02656(3) Uani 1 1 d . . . Co5B Co 0.961747(6) 0.423607(4) 1.063037(2) 0.02345(2) Uani 1 1 d . . . Co6B Co 1.016559(7) 0.438964(4) 0.999345(2) 0.02572(3) Uani 1 1 d . . . Co7B Co 0.903050(6) 0.495729(4) 0.951507(2) 0.02427(3) Uani 1 1 d . . . Co8B Co 1.074371(6) 0.449226(4) 0.935413(2) 0.02285(2) Uani 1 1 d . . . S1B S 0.516096(12) 0.006430(8) 0.901908(4) 0.02808(5) Uani 1 1 d . . . S2B S 0.445937(12) 0.113298(7) 0.958472(4) 0.02703(5) Uani 1 1 d . . . S3B S 0.619226(12) -0.008698(7) 0.973473(4) 0.02702(5) Uani 1 1 d . . . S4B S 0.407599(12) -0.092280(7) 0.963476(4) 0.02632(5) Uani 1 1 d . . . S5B S 0.885152(12) 0.485430(7) 1.028472(4) 0.02542(5) Uani 1 1 d . . . S6B S 1.107205(12) 0.401691(7) 1.036391(4) 0.02592(5) Uani 1 1 d . . . S7B S 0.950100(12) 0.393831(7) 0.961380(4) 0.02584(5) Uani 1 1 d . . . S8B S 1.002623(12) 0.511684(8) 0.902305(4) 0.02820(5) Uani 1 1 d . . . P1B P 0.689962(13) 0.137233(8) 0.914361(4) 0.02910(5) Uani 1 1 d . . . P2B P 0.631018(13) -0.154971(8) 0.920823(5) 0.02962(5) Uani 1 1 d . . . P3B P 0.251809(12) 0.026139(8) 0.939807(4) 0.02805(5) Uani 1 1 d . . . P4B P 0.897495(14) 0.326736(8) 1.080906(5) 0.03321(6) Uani 1 1 d . . . P5B P 1.193552(13) 0.381323(8) 0.911942(5) 0.03057(5) Uani 1 1 d . . . P6B P 0.745969(12) 0.482509(8) 0.942536(5) 0.02806(5) Uani 1 1 d . . . C1B C 0.80250(5) 0.10383(3) 0.890072(18) 0.0397(2) Uani 1 1 d . . . H1BA H 0.8489 0.1399 0.8822 0.048 Uiso 1 1 calc R . . C2B C 0.85487(5) 0.05677(4) 0.91087(2) 0.0562(3) Uani 1 1 d . . . H2BA H 0.9146 0.0396 0.8977 0.084 Uiso 1 1 calc R . . H2BB H 0.8099 0.0216 0.9194 0.084 Uiso 1 1 calc R . . H2BC H 0.8743 0.0784 0.9291 0.084 Uiso 1 1 calc R . . C3B C 0.77446(6) 0.07361(4) 0.86000(2) 0.0653(3) Uani 1 1 d . . . H3BA H 0.8347 0.0563 0.8471 0.098 Uiso 1 1 calc R . . H3BB H 0.7435 0.1064 0.8465 0.098 Uiso 1 1 calc R . . H3BC H 0.7273 0.0389 0.8672 0.098 Uiso 1 1 calc R . . C4B C 0.73946(6) 0.17833(3) 0.946714(19) 0.0447(2) Uani 1 1 d . . . H4BA H 0.7575 0.1435 0.9627 0.054 Uiso 1 1 calc R . . C5B C 0.66227(6) 0.21953(4) 0.96577(2) 0.0582(3) Uani 1 1 d . . . H5BA H 0.6920 0.2398 0.9825 0.087 Uiso 1 1 calc R . . H5BB H 0.6064 0.1929 0.9762 0.087 Uiso 1 1 calc R . . H5BC H 0.6380 0.2528 0.9509 0.087 Uiso 1 1 calc R . . C6B C 0.83560(6) 0.21727(4) 0.93565(2) 0.0669(3) Uani 1 1 d . . . H6BA H 0.8553 0.2366 0.9545 0.100 Uiso 1 1 calc R . . H6BB H 0.8231 0.2511 0.9192 0.100 Uiso 1 1 calc R . . H6BC H 0.8893 0.1887 0.9263 0.100 Uiso 1 1 calc R . . C7B C 0.64033(6) 0.20232(3) 0.88834(2) 0.0456(3) Uani 1 1 d . . . H7BA H 0.6122 0.2356 0.9036 0.055 Uiso 1 1 calc R . . C8B C 0.71876(7) 0.23681(4) 0.86279(2) 0.0805(4) Uani 1 1 d . . . H8BA H 0.6860 0.2705 0.8504 0.121 Uiso 1 1 calc R . . H8BB H 0.7519 0.2058 0.8478 0.121 Uiso 1 1 calc R . . H8BC H 0.7684 0.2561 0.8739 0.121 Uiso 1 1 calc R . . C9B C 0.55371(6) 0.18206(4) 0.87226(2) 0.0633(3) Uani 1 1 d . . . H9BA H 0.5309 0.2186 0.8591 0.095 Uiso 1 1 calc R . . H9BB H 0.4988 0.1676 0.8892 0.095 Uiso 1 1 calc R . . H9BC H 0.5756 0.1470 0.8582 0.095 Uiso 1 1 calc R . . C10B C 0.76262(5) -0.14553(3) 0.902007(19) 0.0438(2) Uani 1 1 d . . . H10C H 0.7893 -0.1885 0.8954 0.053 Uiso 1 1 calc R . . C11B C 0.82473(6) -0.12265(4) 0.92588(2) 0.0619(3) Uani 1 1 d . . . H11G H 0.8941 -0.1181 0.9152 0.093 Uiso 1 1 calc R . . H11H H 0.8220 -0.1539 0.9447 0.093 Uiso 1 1 calc R . . H11I H 0.7987 -0.0811 0.9333 0.093 Uiso 1 1 calc R . . C12B C 0.77140(8) -0.10071(5) 0.87179(2) 0.0955(4) Uani 1 1 d . . . H12G H 0.8418 -0.0966 0.8623 0.143 Uiso 1 1 calc R . . H12H H 0.7438 -0.0585 0.8776 0.143 Uiso 1 1 calc R . . H12I H 0.7343 -0.1178 0.8559 0.143 Uiso 1 1 calc R . . C13B C 0.63644(6) -0.21837(3) 0.95431(2) 0.0544(3) Uani 1 1 d . . . H13C H 0.6569 -0.1964 0.9729 0.065 Uiso 1 1 calc R . . C14B C 0.71401(7) -0.27266(4) 0.94670(3) 0.0729(4) Uani 1 1 d . . . H14G H 0.7118 -0.3031 0.9659 0.109 Uiso 1 1 calc R . . H14H H 0.7808 -0.2544 0.9413 0.109 Uiso 1 1 calc R . . H14I H 0.6987 -0.2950 0.9281 0.109 Uiso 1 1 calc R . . C15B C 0.53611(8) -0.24732(4) 0.96723(3) 0.1250(5) Uani 1 1 d . . . H15G H 0.5434 -0.2800 0.9848 0.188 Uiso 1 1 calc R . . H15H H 0.5103 -0.2671 0.9495 0.188 Uiso 1 1 calc R . . H15I H 0.4895 -0.2136 0.9757 0.188 Uiso 1 1 calc R . . C16B C 0.57431(6) -0.18572(4) 0.88732(2) 0.0931(3) Uani 1 1 d . . . H16C H 0.5983 -0.1520 0.8698 0.112 Uiso 1 1 calc R . . C17B C 0.47531(8) -0.17937(5) 0.88618(3) 0.1425(5) Uani 1 1 d . . . H17G H 0.4600 -0.1978 0.8665 0.214 Uiso 1 1 calc R . . H17H H 0.4562 -0.1338 0.8857 0.214 Uiso 1 1 calc R . . H17I H 0.4380 -0.2019 0.9056 0.214 Uiso 1 1 calc R . . C18B C 0.62568(7) -0.24377(4) 0.87107(3) 0.1043(4) Uani 1 1 d . . . H18G H 0.5898 -0.2553 0.8536 0.156 Uiso 1 1 calc R . . H18H H 0.6255 -0.2800 0.8874 0.156 Uiso 1 1 calc R . . H18I H 0.6947 -0.2332 0.8619 0.156 Uiso 1 1 calc R . . C19B C 0.19223(5) 0.10298(4) 0.95282(2) 0.0471(3) Uani 1 1 d . . . H19C H 0.2401 0.1368 0.9426 0.056 Uiso 1 1 calc R . . C20B C 0.09218(6) 0.12081(4) 0.93953(3) 0.0781(4) Uani 1 1 d . . . H20G H 0.0665 0.1620 0.9476 0.117 Uiso 1 1 calc R . . H20H H 0.0431 0.0874 0.9472 0.117 Uiso 1 1 calc R . . H20I H 0.1044 0.1242 0.9156 0.117 Uiso 1 1 calc R . . C21B C 0.18226(6) 0.11037(4) 0.98911(2) 0.0530(3) Uani 1 1 d . . . H21G H 0.1506 0.1519 0.9942 0.080 Uiso 1 1 calc R . . H21H H 0.2486 0.1081 0.9958 0.080 Uiso 1 1 calc R . . H21I H 0.1411 0.0758 1.0009 0.080 Uiso 1 1 calc R . . C22B C 0.24392(6) 0.02863(5) 0.89584(2) 0.0619(3) Uani 1 1 d . . . H22C H 0.1716 0.0341 0.8938 0.074 Uiso 1 1 calc R . . C23B C 0.29826(7) 0.08785(5) 0.87664(2) 0.0863(4) Uani 1 1 d . . . H23G H 0.2919 0.0874 0.8534 0.130 Uiso 1 1 calc R . . H23H H 0.3690 0.0858 0.8791 0.130 Uiso 1 1 calc R . . H23I H 0.2679 0.1274 0.8853 0.130 Uiso 1 1 calc R . . C24B C 0.27850(6) -0.03590(5) 0.88147(2) 0.0929(4) Uani 1 1 d . . . H24G H 0.2735 -0.0335 0.8581 0.139 Uiso 1 1 calc R . . H24H H 0.2360 -0.0703 0.8927 0.139 Uiso 1 1 calc R . . H24I H 0.3479 -0.0449 0.8845 0.139 Uiso 1 1 calc R . . C25B C 0.07007(6) -0.04603(4) 0.94252(2) 0.0625(3) Uani 1 1 d . . . H25C H 0.0333 -0.0835 0.9531 0.094 Uiso 1 1 calc R . . H25D H 0.0844 -0.0505 0.9189 0.094 Uiso 1 1 calc R . . H25E H 0.0297 -0.0071 0.9468 0.094 Uiso 1 1 calc R . . C26B C 0.16924(5) -0.04130(4) 0.95631(2) 0.0456(3) Uani 1 1 d . . . H26G H 0.2082 -0.0807 0.9495 0.055 Uiso 1 1 calc R . . C27B C 0.15213(6) -0.04807(4) 0.99347(2) 0.0589(3) Uani 1 1 d . . . H27G H 0.1085 -0.0845 1.0009 0.088 Uiso 1 1 calc R . . H27H H 0.1206 -0.0087 1.0020 0.088 Uiso 1 1 calc R . . H27I H 0.2163 -0.0554 1.0014 0.088 Uiso 1 1 calc R . . C28B C 0.98670(6) 0.27458(3) 1.10136(2) 0.0456(3) Uani 1 1 d . . . H28C H 1.0347 0.2565 1.0833 0.055 Uiso 1 1 calc R . . C29B C 1.04929(6) 0.31178(4) 1.12085(2) 0.0576(3) Uani 1 1 d . . . H29G H 1.0949 0.2822 1.1309 0.086 Uiso 1 1 calc R . . H29H H 1.0054 0.3332 1.1380 0.086 Uiso 1 1 calc R . . H29I H 1.0880 0.3440 1.1063 0.086 Uiso 1 1 calc R . . C30B C 0.93975(8) 0.21657(4) 1.12227(3) 0.0926(4) Uani 1 1 d . . . H30G H 0.9916 0.1919 1.1319 0.139 Uiso 1 1 calc R . . H30H H 0.9085 0.1893 1.1085 0.139 Uiso 1 1 calc R . . H30I H 0.8891 0.2315 1.1397 0.139 Uiso 1 1 calc R . . C31B C 0.80095(8) 0.36153(4) 1.14104(2) 0.0921(4) Uani 1 1 d . . . H31C H 0.7389 0.3634 1.1566 0.138 Uiso 1 1 calc R . . H31D H 0.8253 0.4051 1.1350 0.138 Uiso 1 1 calc R . . H31E H 0.8513 0.3362 1.1512 0.138 Uiso 1 1 calc R . . C32B C 0.78091(6) 0.32950(4) 1.10971(2) 0.0662(3) Uani 1 1 d . . . H32G H 0.7591 0.2845 1.1162 0.079 Uiso 1 1 calc R . . C33B C 0.69987(6) 0.36458(4) 1.09260(3) 0.0916(4) Uani 1 1 d . . . H33G H 0.6374 0.3664 1.1080 0.137 Uiso 1 1 calc R . . H33H H 0.6892 0.3414 1.0737 0.137 Uiso 1 1 calc R . . H33I H 0.7214 0.4083 1.0853 0.137 Uiso 1 1 calc R . . C34B C 0.79428(7) 0.22456(4) 1.05658(3) 0.0826(4) Uani 1 1 d . . . H34C H 0.7847 0.2034 1.0369 0.124 Uiso 1 1 calc R . . H34D H 0.7303 0.2420 1.0669 0.124 Uiso 1 1 calc R . . H34E H 0.8204 0.1933 1.0720 0.124 Uiso 1 1 calc R . . C35B C 0.86862(6) 0.27920(3) 1.04712(2) 0.0490(3) Uani 1 1 d . . . H35G H 0.8367 0.3102 1.0322 0.059 Uiso 1 1 calc R . . C36B C 0.96165(6) 0.25461(4) 1.02671(2) 0.0555(3) Uani 1 1 d . . . H36G H 0.9431 0.2302 1.0092 0.083 Uiso 1 1 calc R . . H36H H 0.9995 0.2267 1.0405 0.083 Uiso 1 1 calc R . . H36I H 1.0029 0.2909 1.0171 0.083 Uiso 1 1 calc R . . C37B C 1.25474(7) 0.33085(5) 0.94211(3) 0.0994(4) Uani 1 1 d . . . H37C H 1.2792 0.3637 0.9553 0.119 Uiso 1 1 calc R . . C38B C 1.19549(8) 0.29346(5) 0.96570(3) 0.1095(5) Uani 1 1 d . . . H38G H 1.2373 0.2707 0.9802 0.164 Uiso 1 1 calc R . . H38H H 1.1605 0.2622 0.9552 0.164 Uiso 1 1 calc R . . H38I H 1.1466 0.3208 0.9785 0.164 Uiso 1 1 calc R . . C39B C 1.35216(8) 0.29594(5) 0.92854(3) 0.1399(5) Uani 1 1 d . . . H39G H 1.3790 0.2720 0.9465 0.210 Uiso 1 1 calc R . . H39H H 1.4009 0.3274 0.9179 0.210 Uiso 1 1 calc R . . H39I H 1.3385 0.2661 0.9126 0.210 Uiso 1 1 calc R . . C40B C 1.29938(5) 0.42119(3) 0.88659(2) 0.0481(3) Uani 1 1 d . . . H40C H 1.3456 0.3874 0.8766 0.058 Uiso 1 1 calc R . . C41B C 1.26281(7) 0.46268(4) 0.85892(2) 0.0925(4) Uani 1 1 d . . . H41G H 1.3198 0.4838 0.8453 0.139 Uiso 1 1 calc R . . H41H H 1.2154 0.4952 0.8682 0.139 Uiso 1 1 calc R . . H41I H 1.2298 0.4356 0.8455 0.139 Uiso 1 1 calc R . . C42B C 1.35601(6) 0.45979(4) 0.90686(3) 0.0814(4) Uani 1 1 d . . . H42G H 1.4122 0.4806 0.8927 0.122 Uiso 1 1 calc R . . H42H H 1.3812 0.4313 0.9237 0.122 Uiso 1 1 calc R . . H42I H 1.3115 0.4925 0.9174 0.122 Uiso 1 1 calc R . . C43B C 1.14475(7) 0.32833(5) 0.88526(3) 0.1228(4) Uani 1 1 d . . . H43C H 1.1383 0.2916 0.9022 0.147 Uiso 1 1 calc R . . C44B C 1.05959(8) 0.32480(6) 0.88077(3) 0.1869(5) Uani 1 1 d . . . H44G H 1.0549 0.2923 0.8651 0.280 Uiso 1 1 calc R . . H44H H 1.0371 0.3665 0.8720 0.280 Uiso 1 1 calc R . . H44I H 1.0173 0.3127 0.9015 0.280 Uiso 1 1 calc R . . C45B C 1.22414(8) 0.29232(5) 0.86154(3) 0.1505(5) Uani 1 1 d . . . H45G H 1.1904 0.2648 0.8486 0.226 Uiso 1 1 calc R . . H45H H 1.2673 0.2659 0.8742 0.226 Uiso 1 1 calc R . . H45I H 1.2646 0.3236 0.8469 0.226 Uiso 1 1 calc R . . C47B C 0.64747(6) 0.53786(4) 0.99838(2) 0.0605(3) Uani 1 1 d . . . C48B C 0.67003(6) 0.41071(4) 1.00086(2) 0.0582(3) Uani 1 1 d . . . C50B C 0.80375(6) 0.40533(4) 0.88899(2) 0.0582(3) Uani 1 1 d . . . C46B C 0.64939(6) 0.47473(4) 0.97982(2) 0.0413(3) Uani 0.8475(4) 1 d P D 1 C49B C 0.73163(6) 0.40703(4) 0.92213(2) 0.0405(3) Uani 0.8475(4) 1 d P D 1 C51B C 0.62308(6) 0.39339(4) 0.91671(2) 0.0481(3) Uani 0.8475(4) 1 d P D 1 C52B C 0.69901(6) 0.55426(4) 0.91852(2) 0.0419(3) Uani 0.8475(4) 1 d P D 1 C54B C 0.58414(7) 0.55988(5) 0.91952(3) 0.0609(4) Uani 0.8475(4) 1 d P D 1 C46D C 0.6912(3) 0.40021(18) 0.96605(11) 0.0234(8) Uani 0.1525(4) 1 d PU D 2 C49D C 0.7355(2) 0.47555(16) 0.89723(9) 0.0106(7) Uani 0.1525(4) 1 d PU D 2 C51D C 0.5914(3) 0.38972(16) 0.94956(10) 0.0167(8) Uani 0.1525(4) 1 d PU D 2 C52D C 0.6675(3) 0.55254(16) 0.95555(9) 0.0134(7) Uani 0.1525(4) 1 d PU D 2 C54D C 0.5654(3) 0.55828(16) 0.94321(9) 0.0146(7) Uani 0.1525(4) 1 d PU D 2 C53B C 0.75205(6) 0.55796(4) 0.88245(2) 0.0592(3) Uani 1 1 d . . . B1B B 0.59542(6) 0.41571(4) 0.824902(19) 0.0966(5) Uani 1 1 d D . . F1B F 0.59737(5) 0.43768(4) 0.792459(15) 0.1262(3) Uani 1 1 d D E . F2B F 0.67668(7) 0.38775(7) 0.83297(3) 0.1191(5) Uani 0.50 1 d PD E 1 F3B F 0.54175(9) 0.45342(5) 0.84587(3) 0.1527(5) Uani 0.50 1 d PD E 1 F4B F 0.55285(15) 0.37890(10) 0.85212(5) 0.577(2) Uani 0.50 1 d PD E 1 F2B' F 0.66513(9) 0.45495(6) 0.83202(3) 0.1416(6) Uani 0.50 1 d PD E 2 F3B' F 0.50379(7) 0.39705(10) 0.83809(3) 0.1933(10) Uani 0.50 1 d PD E 2 F4B' F 0.61769(11) 0.35500(5) 0.81702(4) 0.1487(6) Uani 0.50 1 d PD E 2 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 0.01926(4) 0.02337(4) 0.03392(5) -0.00359(4) -0.00177(4) -0.00037(3) Co2 0.02373(4) 0.02920(4) 0.02397(4) -0.00537(4) -0.00130(4) 0.00337(4) Co3 0.02283(4) 0.02950(4) 0.02670(5) 0.00112(4) -0.00177(4) -0.00392(4) Co4 0.03286(5) 0.02310(4) 0.02302(4) -0.00372(4) -0.00278(4) -0.00031(4) Co5 0.03128(5) 0.02495(4) 0.02502(4) -0.00422(4) -0.00315(4) -0.00319(4) Co6 0.02497(4) 0.02643(4) 0.02462(4) -0.00273(4) -0.00012(4) -0.00164(4) Co7 0.02372(4) 0.02662(4) 0.02600(4) -0.00803(4) -0.00129(4) 0.00203(4) Co8 0.02061(4) 0.02820(4) 0.02908(5) -0.00574(4) -0.00292(4) 0.00147(4) S1 0.02910(8) 0.03705(9) 0.02647(8) 0.00006(8) -0.00476(7) -0.00209(7) S2 0.02936(8) 0.02504(8) 0.02914(8) -0.00512(7) -0.00311(7) -0.00279(7) S3 0.02844(8) 0.02401(8) 0.03400(9) -0.00100(7) -0.00395(7) 0.00022(7) S4 0.02635(8) 0.02962(8) 0.02708(8) -0.00345(7) -0.00374(7) -0.00037(7) S5 0.02437(8) 0.02410(8) 0.02981(8) -0.00497(7) -0.00478(7) 0.00026(6) S6 0.03010(8) 0.02679(8) 0.03010(9) -0.00204(7) -0.00385(7) 0.00424(7) S7 0.02478(8) 0.02957(8) 0.03397(9) -0.00673(7) -0.00495(7) -0.00276(7) S8 0.03009(8) 0.03677(9) 0.02471(8) -0.00574(8) -0.00342(7) 0.00056(7) P1 0.02010(8) 0.02941(8) 0.03522(9) -0.00582(8) -0.00424(7) 0.00028(7) P2 0.03445(10) 0.05335(11) 0.03927(10) -0.02183(9) -0.00605(9) 0.01553(9) P3 0.03477(10) 0.04380(11) 0.05596(13) 0.01540(10) -0.00015(10) -0.01031(9) P4 0.03172(9) 0.03059(9) 0.02831(9) 0.00047(8) -0.00049(8) -0.00495(8) P5 0.03052(9) 0.03088(9) 0.03350(9) -0.01426(8) -0.00463(8) 0.00400(7) P6 0.02302(8) 0.03806(9) 0.03798(10) -0.00679(9) -0.00682(8) 0.00289(7) C2 0.0486(5) 0.1554(9) 0.0464(5) 0.0534(6) -0.0091(4) -0.0210(6) C5 0.0638(5) 0.0833(5) 0.0385(4) -0.0241(4) -0.0037(4) 0.0384(4) C8 0.0456(5) 0.1652(8) 0.0679(5) -0.0825(5) -0.0060(4) 0.0209(5) C1 0.0312(8) 0.0395(8) 0.0862(12) 0.0174(9) -0.0165(8) -0.0114(6) C3 0.0227(6) 0.0395(7) 0.0565(9) -0.0054(7) -0.0100(6) -0.0111(6) C4 0.0285(7) 0.0485(8) 0.0550(10) 0.0050(8) -0.0115(7) 0.0139(6) C6 0.0287(8) 0.0361(8) 0.1049(14) -0.0065(9) -0.0148(9) 0.0102(7) C7 0.0409(8) 0.0553(9) 0.0597(10) -0.0093(8) -0.0200(7) -0.0043(7) C1' 0.0111(6) 0.0574(8) 0.0369(8) -0.0144(7) 0.0050(6) 0.0071(6) C3' 0.0251(7) 0.0533(8) 0.0350(8) -0.0111(7) 0.0028(6) -0.0070(6) C4' 0.0346(7) 0.0378(7) 0.0477(9) 0.0105(7) -0.0111(7) 0.0093(6) C6' 0.0328(7) 0.0472(8) 0.0584(9) 0.0099(8) -0.0221(7) 0.0130(6) C7' 0.0250(6) 0.0341(7) 0.0466(8) -0.0146(6) -0.0095(6) -0.0113(5) C9 0.0608(5) 0.0745(5) 0.0444(5) 0.0227(5) 0.0036(4) 0.0210(4) C10 0.1129(7) 0.0797(6) 0.1056(9) 0.0096(6) 0.0369(7) 0.0741(5) C11 0.2181(13) 0.0586(6) 0.1668(13) 0.0378(7) 0.0740(11) 0.0730(7) C12 0.2460(14) 0.1729(11) 0.304(2) -0.0446(15) -0.0920(16) 0.1518(9) C13 0.0335(5) 0.1387(8) 0.0584(6) -0.0297(6) 0.0051(4) 0.0141(5) C14 0.0419(5) 0.1346(9) 0.0868(7) -0.0372(7) -0.0004(5) 0.0027(6) C15 0.1186(11) 0.2797(19) 0.0860(10) 0.0259(13) 0.0359(9) 0.0349(13) C16 0.0615(5) 0.1488(7) 0.1681(7) -0.1362(5) -0.0558(5) 0.0367(5) C17 0.1057(9) 0.2139(11) 0.1787(9) -0.1466(7) -0.0599(7) 0.0451(8) C18 0.1667(12) 0.2126(11) 0.1678(9) -0.1466(7) -0.0736(9) 0.0742(10) C19 0.0252(4) 0.0914(6) 0.1127(8) 0.0445(6) 0.0168(5) 0.0027(4) C20 0.1634(15) 0.2503(18) 0.2121(18) 0.1184(14) 0.0623(14) 0.0286(15) C21 0.0397(5) 0.1204(8) 0.1718(12) 0.0591(8) -0.0173(7) 0.0065(6) C22 0.0690(6) 0.0838(6) 0.0638(6) 0.0343(5) -0.0038(5) 0.0003(5) C23 0.0667(7) 0.1414(8) 0.1572(10) 0.1037(7) 0.0180(7) 0.0375(6) C24 0.1232(8) 0.1180(8) 0.0902(7) 0.0348(7) -0.0624(6) -0.0475(7) C25 0.1975(10) 0.0660(5) 0.1486(12) 0.0036(7) -0.0332(9) -0.0884(5) C26 0.4092(16) 0.1579(8) 0.1564(15) 0.0336(9) -0.0624(13) -0.2191(7) C27 0.2894(12) 0.1964(9) 0.0788(9) 0.0070(8) -0.0247(9) -0.1923(7) C28 0.0626(5) 0.0460(4) 0.0371(4) -0.0036(4) -0.0101(4) -0.0229(4) C29 0.0852(6) 0.1066(7) 0.0765(7) -0.0165(6) -0.0117(5) -0.0516(5) C30 0.1021(7) 0.0469(4) 0.0440(5) -0.0119(4) -0.0012(5) -0.0258(5) C31 0.0302(4) 0.0422(4) 0.0376(4) 0.0034(4) 0.0064(3) -0.0084(3) C32 0.0378(4) 0.0611(5) 0.0872(7) 0.0064(5) -0.0028(5) 0.0171(4) C33 0.0470(5) 0.0524(5) 0.0544(5) -0.0156(4) 0.0145(4) -0.0069(4) C34 0.0503(5) 0.0396(4) 0.0426(4) 0.0082(4) 0.0018(4) 0.0002(4) C35 0.0781(7) 0.0481(5) 0.1072(8) 0.0426(5) 0.0106(6) 0.0076(5) C36 0.0783(6) 0.0754(6) 0.0504(5) 0.0137(5) -0.0173(5) 0.0047(5) C37 0.0391(4) 0.0320(4) 0.0473(4) -0.0085(3) -0.0085(3) 0.0059(3) C38 0.0684(5) 0.0425(4) 0.0856(7) -0.0040(5) -0.0100(5) 0.0285(4) C39 0.0599(5) 0.0395(4) 0.0662(6) 0.0015(4) -0.0060(5) 0.0006(4) C40 0.0365(4) 0.0465(4) 0.0453(4) -0.0174(4) 0.0041(4) 0.0101(3) C41 0.0350(4) 0.0638(5) 0.0632(5) -0.0242(4) 0.0010(4) 0.0004(4) C42 0.0535(5) 0.0849(6) 0.0422(5) -0.0076(5) 0.0149(4) 0.0025(5) C43 0.0511(4) 0.0399(4) 0.0476(4) -0.0194(3) -0.0130(4) 0.0002(3) C44 0.0992(7) 0.0797(5) 0.1220(7) -0.0739(5) -0.0500(6) 0.0266(5) C45 0.0860(6) 0.0585(5) 0.0643(5) -0.0209(4) -0.0342(4) -0.0067(5) C46 0.0468(4) 0.0535(5) 0.0663(5) -0.0130(4) -0.0194(4) -0.0004(4) C47 0.0482(6) 0.1801(9) 0.1154(7) -0.1055(6) 0.0077(5) -0.0226(6) C48 0.0551(5) 0.0719(6) 0.1051(7) -0.0155(6) -0.0348(5) -0.0091(4) C49 0.0431(4) 0.0506(4) 0.0634(5) 0.0012(4) -0.0199(4) 0.0061(4) C50 0.0629(5) 0.0545(5) 0.1395(9) 0.0179(6) -0.0470(5) 0.0085(4) C51 0.0632(6) 0.0885(6) 0.0665(6) 0.0218(6) -0.0114(5) 0.0220(5) C52 0.0381(4) 0.0747(5) 0.0499(5) -0.0052(5) -0.0051(4) 0.0019(4) C53 0.0404(5) 0.0844(6) 0.0625(6) 0.0207(5) -0.0012(5) -0.0102(4) C54 0.0542(5) 0.0795(5) 0.0551(5) -0.0291(5) -0.0101(4) 0.0285(4) B1 0.0452(5) 0.0543(5) 0.0431(5) 0.0093(5) -0.0082(4) -0.0071(4) F1 0.0598(3) 0.0656(3) 0.0732(3) 0.0049(3) -0.0299(2) -0.0137(2) F2 0.0592(3) 0.1393(5) 0.0671(4) -0.0105(4) 0.0024(3) 0.0212(3) F3 0.1120(4) 0.0723(3) 0.0895(4) 0.0434(3) -0.0184(4) -0.0152(3) F4 0.0966(4) 0.0717(3) 0.0709(3) -0.0068(3) -0.0368(3) -0.0115(3) Co1A 0.02297(4) 0.04046(5) 0.02630(5) -0.00557(4) -0.00369(4) 0.00203(4) Co2A 0.02781(4) 0.02974(4) 0.02594(5) -0.00629(4) -0.00154(4) 0.00314(4) Co3A 0.03003(5) 0.02923(4) 0.02447(5) -0.00086(4) -0.00216(4) 0.00217(4) Co4A 0.03390(5) 0.02526(4) 0.02355(4) -0.00360(4) -0.00580(4) 0.00097(4) Co5A 0.03475(5) 0.02558(4) 0.02243(4) -0.00241(4) -0.00470(4) 0.00462(4) Co6A 0.02377(4) 0.02345(4) 0.02428(4) -0.00008(4) -0.00304(4) -0.00316(3) Co7A 0.02448(4) 0.02485(4) 0.02268(4) -0.00263(4) -0.00075(4) 0.00218(4) Co8A 0.01965(4) 0.02139(4) 0.03121(5) -0.00363(4) -0.00137(4) -0.00112(3) S1A 0.03572(9) 0.04134(9) 0.02328(8) -0.00453(8) -0.00437(7) 0.00281(8) S2A 0.03526(9) 0.03698(9) 0.02909(9) -0.00616(8) -0.00480(8) -0.00748(7) S3A 0.03363(9) 0.03853(9) 0.02791(9) -0.00115(8) -0.00404(8) 0.01158(8) S4A 0.02597(8) 0.02541(8) 0.03034(8) -0.00332(7) -0.00671(7) 0.00049(7) S5A 0.02903(8) 0.02822(8) 0.02754(8) -0.00235(7) -0.00690(7) 0.00141(7) S6A 0.02674(8) 0.02264(7) 0.03005(8) -0.00242(7) -0.00393(7) 0.00126(7) S7A 0.03252(8) 0.02312(8) 0.02766(8) -0.00317(7) -0.00209(7) -0.00231(7) S8A 0.02730(8) 0.02906(8) 0.02459(8) -0.00202(7) -0.00433(7) -0.00078(7) P1A 0.02543(9) 0.08669(15) 0.03597(11) -0.01062(11) -0.00855(8) 0.00128(10) P2A 0.03786(10) 0.03896(10) 0.03519(10) -0.01369(9) -0.00599(9) 0.01033(8) P3A 0.05704(12) 0.03247(10) 0.03765(11) 0.00592(9) -0.00660(10) -0.00359(9) P4A 0.02804(8) 0.02598(8) 0.03065(9) 0.00163(8) -0.00484(8) -0.00400(7) P5A 0.03270(9) 0.03052(9) 0.02937(9) -0.00441(8) 0.00116(8) 0.00583(8) P6A 0.02066(8) 0.02662(8) 0.03087(9) -0.00531(8) -0.00266(7) -0.00105(7) C2A 0.0700(7) 0.1971(10) 0.4790(19) -0.2172(10) -0.1158(9) 0.0418(7) C1A 0.0255(7) 0.0382(7) 0.0537(8) -0.0277(6) -0.0106(6) -0.0005(6) C3A 0.0294(7) 0.0356(8) 0.0696(11) -0.0138(8) 0.0029(8) 0.0038(6) C4A 0.0190(6) 0.0435(7) 0.0276(7) 0.0050(6) 0.0008(6) 0.0143(6) C5A 0.0117(6) 0.0698(10) 0.0487(9) 0.0035(8) -0.0093(6) 0.0100(6) C7A 0.0355(8) 0.1175(13) 0.0247(7) -0.0178(8) -0.0205(6) -0.0113(8) C1A' 0.0588(13) 0.277(2) 0.1579(17) -0.1556(14) 0.0154(13) -0.0523(14) C3A' 0.1136(19) 0.1247(19) 0.0915(17) 0.0255(16) -0.0266(15) -0.0174(16) C4A' 0.0180(10) 0.400(3) 0.202(2) -0.2067(17) -0.0177(12) 0.0147(16) C5A' 0.0825(13) 0.159(2) 0.148(2) 0.0077(19) -0.0545(14) 0.0461(14) C7A' 0.0941(13) 0.1137(15) 0.1143(18) -0.0012(15) -0.0480(12) 0.0523(11) C6A 0.0449(5) 0.0834(6) 0.0509(5) -0.0121(5) -0.0005(4) 0.0195(4) C8A 0.0630(6) 0.2292(11) 0.0982(6) -0.1069(6) -0.0137(5) -0.0195(7) C9A 0.0653(6) 0.1794(11) 0.0409(5) 0.0313(7) -0.0085(5) 0.0142(7) C10A 0.0644(5) 0.0725(5) 0.0724(5) -0.0394(4) -0.0252(4) 0.0191(4) C11A 0.1025(7) 0.1362(8) 0.1266(7) -0.0919(6) -0.0618(6) 0.0456(6) C12A 0.0993(7) 0.0951(6) 0.1104(7) -0.0701(5) -0.0372(6) 0.0346(6) C13A 0.0622(5) 0.0461(4) 0.0518(5) -0.0137(4) -0.0158(4) 0.0191(4) C14A 0.0984(7) 0.0421(5) 0.0647(6) -0.0024(5) -0.0130(6) 0.0137(5) C15A 0.0742(6) 0.0984(7) 0.0964(8) 0.0079(7) -0.0168(6) 0.0392(5) C16A 0.0373(4) 0.0672(5) 0.0659(6) -0.0147(5) 0.0070(4) 0.0178(4) C17A 0.0870(7) 0.0952(7) 0.0655(7) 0.0145(6) 0.0286(6) 0.0166(6) C18A 0.0395(5) 0.0868(6) 0.1102(8) -0.0268(6) 0.0093(6) -0.0117(5) C19A 0.1389(8) 0.0385(4) 0.0590(5) 0.0085(4) -0.0439(5) 0.0096(5) C20A 0.1644(9) 0.0700(6) 0.0942(7) 0.0200(6) -0.0843(6) 0.0006(6) C21A 0.2414(14) 0.0633(6) 0.1380(9) 0.0616(6) -0.1007(9) -0.0442(8) C22A 0.0749(6) 0.0528(5) 0.0718(6) 0.0110(5) 0.0168(5) -0.0222(5) C23A 0.1460(9) 0.1064(8) 0.0826(7) -0.0180(7) 0.0671(7) -0.0555(7) C24A 0.0589(6) 0.0775(7) 0.1508(11) 0.0216(8) 0.0325(7) -0.0041(6) C25A 0.0755(6) 0.0432(4) 0.0583(5) 0.0046(4) -0.0228(4) -0.0071(4) C26A 0.1243(8) 0.0457(5) 0.0552(5) -0.0154(4) -0.0164(6) -0.0109(5) C27A 0.1321(9) 0.0695(6) 0.1225(10) -0.0138(6) -0.0281(8) -0.0447(6) C28A 0.0618(5) 0.0333(4) 0.0448(5) -0.0017(4) -0.0064(4) -0.0067(4) C29A 0.1201(8) 0.0379(4) 0.0612(6) -0.0109(5) -0.0016(6) -0.0026(5) C30A 0.1122(7) 0.0454(5) 0.0480(5) -0.0050(4) -0.0251(5) -0.0195(5) C31A 0.0291(4) 0.0456(4) 0.0606(5) 0.0087(4) -0.0079(4) -0.0062(3) C32A 0.0389(4) 0.0660(5) 0.0992(7) 0.0097(5) -0.0259(5) -0.0058(4) C33A 0.0410(5) 0.0861(6) 0.1040(8) 0.0412(6) -0.0008(5) -0.0162(5) C34A 0.0436(4) 0.0317(3) 0.0295(4) 0.0058(3) -0.0045(3) -0.0065(3) C35A 0.0741(6) 0.0475(4) 0.0329(4) 0.0002(4) -0.0046(4) -0.0003(4) C36A 0.0543(5) 0.0568(5) 0.0470(5) 0.0144(4) -0.0212(4) 0.0003(4) C37A 0.0307(4) 0.0401(4) 0.0564(5) -0.0135(4) 0.0150(4) 0.0007(3) C38A 0.0378(5) 0.0862(6) 0.0931(7) -0.0335(5) 0.0062(5) -0.0160(4) C39A 0.0702(6) 0.0512(5) 0.0836(7) 0.0281(5) 0.0307(5) 0.0070(5) C40A 0.0665(6) 0.1457(7) 0.0706(5) -0.0731(5) 0.0267(5) -0.0422(5) C41A 0.0804(7) 0.1725(9) 0.1086(6) -0.1031(5) -0.0446(5) 0.0298(6) C42A 0.0859(7) 0.0804(6) 0.0442(5) -0.0297(5) 0.0032(5) 0.0064(5) C43A 0.0658(5) 0.0660(5) 0.0497(5) 0.0051(5) 0.0029(5) 0.0415(4) C44A 0.0696(6) 0.0768(6) 0.0773(7) 0.0042(6) 0.0037(6) 0.0426(4) C45A 0.1338(8) 0.0760(6) 0.0937(8) 0.0355(6) 0.0391(7) 0.0662(5) C47A 0.0399(4) 0.0781(5) 0.0441(4) -0.0247(4) -0.0069(4) 0.0137(4) C50A 0.0862(6) 0.0788(5) 0.0512(5) 0.0204(5) -0.0228(5) -0.0499(4) C46A 0.0273(4) 0.0289(4) 0.0509(5) -0.0131(4) -0.0097(4) 0.0088(3) C48A 0.0292(4) 0.0556(5) 0.0602(6) -0.0133(5) -0.0177(4) 0.0133(4) C49A 0.0318(4) 0.0400(5) 0.0429(5) 0.0040(4) -0.0075(4) -0.0110(4) C51A 0.0352(5) 0.0583(6) 0.0524(6) -0.0076(5) -0.0104(4) -0.0140(4) C52A 0.0381(5) 0.0508(5) 0.0292(4) -0.0061(4) -0.0079(4) -0.0012(4) C46C 0.0119(14) 0.0061(14) 0.060(2) -0.0003(16) -0.0203(15) -0.0048(12) C48C 0.0194(17) 0.043(2) 0.035(2) -0.0019(19) -0.0124(16) 0.0158(16) C49C 0.0319(13) 0.0406(14) 0.0394(14) -0.0007(12) -0.0076(11) 0.0059(11) C51C 0.0387(14) 0.0402(14) 0.0464(14) -0.0087(12) -0.0198(11) -0.0066(11) C52C 0.059(3) 0.0042(15) 0.044(2) 0.0021(17) 0.002(2) -0.0067(17) C53A 0.0386(4) 0.0981(6) 0.0563(5) -0.0481(4) 0.0023(4) -0.0107(4) C54A 0.0379(4) 0.0828(6) 0.0417(4) 0.0235(4) -0.0082(4) -0.0123(4) B1A 0.1048(7) 0.1032(9) 0.1696(11) 0.0678(8) -0.1012(6) -0.0409(7) F1A 0.1637(7) 0.6648(19) 0.1572(10) 0.0437(12) 0.0489(7) 0.2241(8) F2A 0.1384(7) 0.1669(6) 0.1961(8) 0.1086(5) 0.0149(6) -0.0005(6) F3A 0.2993(8) 0.2745(10) 0.3038(9) 0.1438(8) -0.2377(6) -0.1411(7) F4A 0.1462(5) 0.1085(4) 0.2072(6) 0.0646(5) -0.1168(4) -0.0504(4) Co1B 0.02405(4) 0.02240(4) 0.02536(4) -0.00220(4) -0.00294(4) -0.00030(3) Co2B 0.02399(4) 0.02169(4) 0.02452(4) -0.00601(4) -0.00264(4) 0.00266(3) Co3B 0.02113(4) 0.02296(4) 0.02733(4) -0.00321(4) -0.00257(4) 0.00146(3) Co4B 0.03549(5) 0.02175(4) 0.02319(4) -0.00330(4) -0.00612(4) -0.00012(4) Co5B 0.02487(4) 0.02258(4) 0.02175(4) 0.00013(4) -0.00003(4) -0.00350(4) Co6B 0.03408(5) 0.02172(4) 0.02116(4) -0.00248(4) -0.00291(4) -0.00117(4) Co7B 0.02009(4) 0.02274(4) 0.02937(5) -0.00427(4) -0.00048(4) -0.00143(3) Co8B 0.02216(4) 0.02370(4) 0.02179(4) -0.00337(4) 0.00037(4) -0.00044(3) S1B 0.03007(8) 0.03034(8) 0.02415(8) -0.00357(7) -0.00473(7) 0.00181(7) S2B 0.02945(8) 0.02287(7) 0.02840(8) -0.00160(7) -0.00395(7) 0.00373(7) S3B 0.02919(8) 0.02243(7) 0.03103(8) -0.00360(7) -0.00898(7) 0.00087(7) S4B 0.02662(8) 0.02392(8) 0.02899(8) -0.00563(7) -0.00415(7) -0.00100(7) S5B 0.02533(8) 0.02420(8) 0.02707(8) -0.00284(7) -0.00430(7) -0.00177(6) S6B 0.02657(8) 0.02364(8) 0.02659(8) -0.00155(7) -0.00130(7) 0.00131(7) S7B 0.02618(8) 0.02361(7) 0.02747(8) -0.00367(7) -0.00164(7) -0.00438(6) S8B 0.03159(8) 0.03059(8) 0.02255(8) -0.00303(7) -0.00412(7) 0.00042(7) P1B 0.03175(9) 0.02589(8) 0.02946(9) -0.00163(8) -0.00364(8) -0.00315(7) P2B 0.03207(9) 0.02602(8) 0.03176(9) -0.01006(8) -0.00548(8) 0.00613(7) P3B 0.02251(8) 0.03317(9) 0.02910(9) -0.00347(8) -0.00574(7) 0.00230(7) P4B 0.03690(10) 0.02545(8) 0.03399(10) 0.00474(8) 0.00279(9) -0.00406(8) P5B 0.02969(9) 0.02724(8) 0.03209(10) -0.00393(8) 0.00446(8) 0.00123(7) P6B 0.02155(8) 0.02774(8) 0.03536(9) -0.00645(8) -0.00351(7) -0.00251(7) C1B 0.0354(4) 0.0384(4) 0.0435(4) -0.0052(4) 0.0018(4) -0.0040(3) C2B 0.0308(4) 0.0580(5) 0.0753(6) 0.0065(5) 0.0006(4) 0.0041(4) C3B 0.0571(5) 0.0718(6) 0.0648(6) -0.0194(5) 0.0044(5) 0.0014(5) C4B 0.0594(5) 0.0376(4) 0.0398(4) 0.0013(4) -0.0164(4) -0.0118(4) C5B 0.0794(6) 0.0484(4) 0.0482(5) -0.0174(4) -0.0052(5) -0.0178(4) C6B 0.0679(6) 0.0639(5) 0.0715(6) -0.0087(5) -0.0130(5) -0.0249(4) C7B 0.0583(5) 0.0353(4) 0.0413(4) 0.0069(4) -0.0061(4) 0.0010(4) C8B 0.1004(7) 0.0679(5) 0.0700(6) 0.0375(5) -0.0178(6) -0.0213(5) C9B 0.0684(5) 0.0679(5) 0.0568(5) 0.0122(5) -0.0267(4) -0.0022(5) C10B 0.0409(4) 0.0407(4) 0.0445(4) -0.0094(4) 0.0102(4) 0.0177(3) C11B 0.0459(5) 0.0451(4) 0.0977(7) -0.0235(5) -0.0120(5) -0.0007(4) C12B 0.1048(8) 0.0965(7) 0.0648(7) 0.0238(6) 0.0342(6) 0.0294(6) C13B 0.0704(5) 0.0306(4) 0.0542(5) 0.0041(4) 0.0105(5) 0.0158(4) C14B 0.0767(6) 0.0453(4) 0.0867(7) 0.0112(5) 0.0079(6) 0.0285(4) C15B 0.1053(7) 0.0564(5) 0.1714(11) 0.0434(7) 0.0857(7) 0.0277(5) C16B 0.0731(5) 0.1138(6) 0.1176(5) -0.0955(4) -0.0632(4) 0.0435(5) C17B 0.1070(8) 0.1857(9) 0.1687(7) -0.1445(6) -0.0799(6) 0.0531(7) C18B 0.0992(7) 0.1123(6) 0.1232(7) -0.0899(5) -0.0586(6) 0.0491(6) C19B 0.0315(4) 0.0421(4) 0.0679(5) -0.0015(4) -0.0100(4) 0.0022(3) C20B 0.0454(5) 0.0546(5) 0.1400(9) -0.0069(6) -0.0343(5) 0.0133(4) C21B 0.0464(4) 0.0540(4) 0.0578(5) -0.0210(4) -0.0001(4) 0.0176(4) C22B 0.0386(4) 0.1060(7) 0.0416(5) -0.0031(5) -0.0093(4) 0.0018(5) C23B 0.0531(5) 0.1544(9) 0.0460(5) 0.0428(6) -0.0129(4) 0.0035(6) C24B 0.0452(5) 0.1780(9) 0.0679(5) -0.0767(5) -0.0211(4) 0.0189(6) C25B 0.0407(4) 0.0648(5) 0.0851(6) -0.0060(5) -0.0163(4) -0.0143(4) C26B 0.0398(4) 0.0427(4) 0.0567(5) -0.0124(4) -0.0111(4) 0.0018(3) C27B 0.0444(5) 0.0814(6) 0.0487(5) 0.0191(5) -0.0069(4) -0.0192(4) C28B 0.0605(5) 0.0322(4) 0.0422(4) 0.0047(4) -0.0067(4) 0.0072(4) C29B 0.0751(6) 0.0512(5) 0.0481(5) 0.0071(4) -0.0199(4) 0.0036(4) C30B 0.1246(8) 0.0376(4) 0.1175(9) 0.0346(5) -0.0401(7) -0.0139(5) C31B 0.1115(8) 0.0607(6) 0.0828(7) -0.0181(5) 0.0618(6) -0.0156(6) C32B 0.0604(5) 0.0356(4) 0.0835(6) 0.0085(4) 0.0461(5) -0.0082(4) C33B 0.0429(5) 0.0607(5) 0.1495(10) 0.0244(6) 0.0393(6) 0.0087(4) C34B 0.0900(7) 0.0553(5) 0.1043(8) -0.0087(6) -0.0136(6) -0.0332(5) C35B 0.0541(5) 0.0287(4) 0.0658(5) 0.0027(4) -0.0148(4) -0.0090(3) C36B 0.0797(6) 0.0386(4) 0.0489(5) -0.0098(4) -0.0083(5) -0.0052(4) C37B 0.0711(6) 0.0997(6) 0.1052(8) 0.0467(6) 0.0245(6) 0.0551(5) C38B 0.1469(9) 0.0992(7) 0.0668(7) 0.0153(6) 0.0117(7) 0.0741(6) C39B 0.1013(7) 0.1348(8) 0.1506(12) 0.0622(8) 0.0387(8) 0.0864(5) C40B 0.0348(4) 0.0372(4) 0.0652(5) -0.0076(4) 0.0174(4) -0.0013(3) C41B 0.0911(6) 0.0740(6) 0.0816(6) 0.0391(5) 0.0596(5) 0.0344(5) C42B 0.0344(5) 0.0725(6) 0.1339(9) -0.0431(6) 0.0169(6) -0.0146(4) C43B 0.0528(6) 0.1568(7) 0.1647(8) -0.1324(5) 0.0245(6) -0.0339(5) C44B 0.0930(7) 0.3011(11) 0.2097(8) -0.2191(6) -0.0876(6) 0.0934(7) C45B 0.0853(8) 0.1687(7) 0.1999(9) -0.1587(5) 0.0419(7) -0.0391(6) C47B 0.0316(4) 0.0919(6) 0.0598(5) -0.0480(4) 0.0050(4) 0.0047(4) C48B 0.0615(5) 0.0692(5) 0.0421(5) 0.0111(4) -0.0032(4) -0.0295(4) C50B 0.0423(4) 0.0708(5) 0.0647(5) -0.0464(4) 0.0019(4) -0.0119(4) C46B 0.0286(4) 0.0560(5) 0.0406(5) -0.0102(4) -0.0060(4) -0.0012(4) C49B 0.0371(4) 0.0393(4) 0.0484(5) -0.0110(4) -0.0126(4) -0.0071(4) C51B 0.0336(4) 0.0521(5) 0.0632(6) -0.0105(5) -0.0164(4) -0.0128(4) C52B 0.0358(4) 0.0336(4) 0.0596(6) -0.0016(4) -0.0194(4) 0.0063(4) C54B 0.0357(5) 0.0625(6) 0.0864(8) 0.0089(6) -0.0221(5) 0.0046(5) C46D 0.0156(13) 0.0175(13) 0.0342(14) -0.0020(11) 0.0054(11) -0.0011(11) C49D 0.0038(11) 0.0147(12) 0.0114(12) -0.0016(10) 0.0058(10) -0.0029(10) C51D 0.0118(12) 0.0120(12) 0.0244(13) -0.0007(11) 0.0034(11) -0.0045(10) C52D 0.0096(12) 0.0128(12) 0.0168(13) 0.0022(11) -0.0012(10) 0.0028(10) C54D 0.0174(12) 0.0090(12) 0.0178(13) -0.0010(10) -0.0034(10) -0.0021(10) C53B 0.0517(5) 0.0807(6) 0.0444(5) 0.0261(4) -0.0170(4) -0.0045(4) B1B 0.1200(10) 0.1135(11) 0.0698(7) -0.0124(7) -0.0554(6) -0.0001(9) F1B 0.0867(4) 0.2091(7) 0.0844(4) -0.0318(5) -0.0100(4) 0.0041(5) F2B 0.0505(6) 0.2335(13) 0.0588(7) 0.0250(9) 0.0121(6) 0.0620(7) F3B 0.1812(9) 0.1770(8) 0.0628(7) 0.0450(7) 0.0498(7) 0.1487(6) F4B 0.2100(15) 0.307(3) 1.060(6) 0.009(4) 0.382(2) -0.0436(19) F2B' 0.1654(10) 0.2101(14) 0.0686(7) -0.0102(8) -0.0686(6) -0.0609(9) F3B' 0.0244(6) 0.492(3) 0.0489(7) 0.0047(13) 0.0271(6) 0.0256(11) F4B' 0.1828(11) 0.1245(8) 0.1185(11) 0.0417(8) 0.0020(10) 0.1008(7) _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 S2 2.2387(2) . ? Co1 S3 2.2477(2) . ? Co1 P1 2.2550(2) . ? Co1 S1 2.2859(2) . ? Co1 Co2 2.50792(15) . ? Co1 Co3 2.50867(16) . ? Co1 Co5 2.86237(17) . ? Co1 Co4 2.86638(16) . ? Co2 S1 2.1395(2) . ? Co2 S2 2.1558(2) . ? Co2 S4 2.2177(2) . ? Co2 P2 2.2373(3) . ? Co2 Co4 2.60512(18) . ? Co2 Co3 2.64469(16) . ? Co3 S1 2.1419(2) . ? Co3 S3 2.1548(2) . ? Co3 S4 2.2247(2) . ? Co3 P3 2.2501(2) . ? Co3 Co5 2.6195(2) . ? Co4 S6 2.1959(2) . ? Co4 S2 2.2096(2) . ? Co4 S4 2.23259(19) . ? Co4 S5 2.23599(19) . ? Co4 Co5 2.58727(15) . ? Co4 Co6 2.63653(17) . ? Co4 Co8 2.89346(17) . ? Co5 S7 2.2072(2) . ? Co5 S3 2.2088(2) . ? Co5 S4 2.2276(2) . ? Co5 S5 2.2360(2) . ? Co5 Co7 2.63535(18) . ? Co5 Co8 2.92445(17) . ? Co6 S8 2.1531(2) . ? Co6 S6 2.1691(2) . ? Co6 S5 2.2314(2) . ? Co6 P4 2.2529(2) . ? Co6 Co8 2.49075(17) . ? Co6 Co7 2.67676(17) . ? Co7 S8 2.1590(2) . ? Co7 S7 2.1615(2) . ? Co7 S5 2.2256(2) . ? Co7 P5 2.2611(2) . ? Co7 Co8 2.50372(16) . ? Co8 S7 2.2155(2) . ? Co8 S6 2.2325(2) . ? Co8 P6 2.2415(2) . ? Co8 S8 2.2689(2) . ? P1 C1' 1.8744(11) . ? P1 C7' 1.8925(13) . ? P1 C4 1.8931(14) . ? P1 C4' 1.9072(13) . ? P1 C7 1.9113(16) . ? P1 C1 1.9290(13) . ? P2 C13 1.8644(9) . ? P2 C10 1.8757(11) . ? P2 C16 1.8842(11) . ? P3 C22 1.8267(10) . ? P3 C19 1.8390(9) . ? P3 C25 1.8451(13) . ? P4 C31 1.8419(7) . ? P4 C34 1.8617(8) . ? P4 C28 1.8667(9) . ? P5 C40 1.8489(7) . ? P5 C43 1.8571(9) . ? P5 C37 1.8638(8) . ? P6 C52 1.8417(8) . ? P6 C49 1.8713(8) . ? P6 C46 1.8719(9) . ? C2 C1 1.5778(13) . ? C2 C1' 1.6046(13) . ? C5 C4 1.5233(13) . ? C5 C1' 1.6212(13) . ? C8 C7' 1.5692(13) . ? C8 C7 1.6190(13) . ? C1 C3 1.5586(17) . ? C4 C6 1.5447(17) . ? C7 C9 1.6195(13) . ? C3' C7' 1.5489(14) . ? C4' C9 1.5266(13) . ? C4' C6' 1.5450(15) . ? C10 C12 1.4720(18) . ? C10 C11 1.4877(16) . ? C13 C14 1.5135(15) . ? C13 C15 1.6861(18) . ? C16 C17 1.3259(15) . ? C16 C18 1.4774(16) . ? C19 C21 1.5015(16) . ? C19 C20 1.5589(18) . ? C22 C24 1.4430(15) . ? C22 C23 1.5182(14) . ? C25 C27 1.3301(19) . ? C25 C26 1.5190(17) . ? C28 C30 1.4902(11) . ? C28 C29 1.5357(12) . ? C31 C32 1.5277(11) . ? C31 C33 1.5384(12) . ? C34 C36 1.5231(13) . ? C34 C35 1.5507(11) . ? C37 C38 1.5259(10) . ? C37 C39 1.5309(10) . ? C40 C42 1.5242(11) . ? C40 C41 1.5323(12) . ? C43 C45 1.4943(12) . ? C43 C44 1.5052(12) . ? C46 C47 1.5383(12) . ? C46 C48 1.5417(12) . ? C49 C51 1.5027(12) . ? C49 C50 1.5432(12) . ? C52 C53 1.5520(12) . ? C52 C54 1.5782(12) . ? B1 F2 1.3566(10) . ? B1 F3 1.3637(11) . ? B1 F4 1.3927(11) . ? B1 F1 1.3951(11) . ? Co1A S2A 2.2190(2) . ? Co1A S3A 2.2194(2) . ? Co1A P1A 2.2442(3) . ? Co1A S1A 2.2756(2) . ? Co1A Co3A 2.49631(16) . ? Co1A Co2A 2.50075(17) . ? Co1A Co5A 2.88416(17) . ? Co1A Co4A 2.89022(16) . ? Co2A S1A 2.1504(2) . ? Co2A S2A 2.1585(2) . ? Co2A S4A 2.2334(2) . ? Co2A P2A 2.2535(2) . ? Co2A Co4A 2.64080(17) . ? Co2A Co3A 2.66820(18) . ? Co3A S1A 2.1558(2) . ? Co3A S3A 2.1629(2) . ? Co3A S4A 2.2312(2) . ? Co3A P3A 2.2454(2) . ? Co3A Co5A 2.64977(18) . ? Co4A S2A 2.1999(2) . ? Co4A S6A 2.2114(2) . ? Co4A S5A 2.22611(19) . ? Co4A S4A 2.24186(19) . ? Co4A Co5A 2.57471(17) . ? Co4A Co6A 2.61325(17) . ? Co4A Co8A 2.84849(18) . ? Co5A S3A 2.1938(2) . ? Co5A S7A 2.2088(2) . ? Co5A S5A 2.2370(2) . ? Co5A S4A 2.23865(19) . ? Co5A Co7A 2.60830(19) . ? Co5A Co8A 2.83078(17) . ? Co6A S8A 2.1429(2) . ? Co6A S6A 2.1505(2) . ? Co6A S5A 2.2256(2) . ? Co6A P4A 2.2587(2) . ? Co6A Co8A 2.52388(15) . ? Co6A Co7A 2.62428(17) . ? Co7A S8A 2.13678(19) . ? Co7A S7A 2.1599(2) . ? Co7A S5A 2.2181(2) . ? Co7A P5A 2.2399(2) . ? Co7A Co8A 2.51038(16) . ? Co8A S6A 2.2437(2) . ? Co8A S7A 2.2512(2) . ? Co8A P6A 2.2618(2) . ? Co8A S8A 2.29432(19) . ? P1A C4A 1.8150(12) . ? P1A C1A' 1.821(2) . ? P1A C7A 1.8711(14) . ? P1A C4A' 1.9593(17) . ? P1A C1A 1.9706(13) . ? P1A C7A' 2.0938(19) . ? P2A C10A 1.8474(10) . ? P2A C16A 1.8476(8) . ? P2A C13A 1.8606(9) . ? P3A C19A 1.8475(10) . ? P3A C22A 1.8530(9) . ? P3A C25A 1.8653(9) . ? P4A C28A 1.8499(8) . ? P4A C34A 1.8530(7) . ? P4A C31A 1.8552(7) . ? P5A C43A 1.8382(9) . ? P5A C37A 1.8450(7) . ? P5A C40A 1.8517(11) . ? P6A C49C 1.798(4) . ? P6A C52A 1.8313(9) . ? P6A C46A 1.8649(8) . ? P6A C49A 1.8853(8) . ? P6A C52C 1.917(4) . ? P6A C46C 2.007(3) . ? C2A C1A 1.5875(16) . ? C2A C1A' 1.6365(16) . ? C1A C3A 1.5384(15) . ? C4A C6A 1.5359(12) . ? C4A C5A 1.5450(15) . ? C7A C8A 1.5813(15) . ? C7A C9A 1.5929(14) . ? C1A' C8A 1.6138(16) . ? C3A' C4A' 1.554(2) . ? C4A' C6A 1.5257(16) . ? C5A' C7A' 1.5529(17) . ? C7A' C9A 1.5373(16) . ? C10A C11A 1.4214(14) . ? C10A C12A 1.5469(13) . ? C13A C14A 1.5167(12) . ? C13A C15A 1.5406(12) . ? C16A C18A 1.5075(14) . ? C16A C17A 1.5363(14) . ? C19A C20A 1.4936(16) . ? C19A C21A 1.5257(14) . ? C22A C24A 1.5076(15) . ? C22A C23A 1.5456(15) . ? C25A C26A 1.5121(12) . ? C25A C27A 1.5277(13) . ? C28A C29A 1.5034(10) . ? C28A C30A 1.5147(12) . ? C31A C32A 1.5026(13) . ? C31A C33A 1.5473(11) . ? C34A C36A 1.5054(10) . ? C34A C35A 1.5253(10) . ? C37A C39A 1.5069(12) . ? C37A C38A 1.5075(13) . ? C40A C41A 1.3277(14) . ? C40A C42A 1.5214(13) . ? C43A C45A 1.4620(13) . ? C43A C44A 1.5371(12) . ? C47A C46A 1.5627(12) . ? C47A C49C 1.649(4) . ? C50A C49A 1.5497(13) . ? C50A C49C 2.027(4) . ? C46A C48A 1.5547(13) . ? C49A C51A 1.5353(13) . ? C52A C53A 1.5750(12) . ? C52A C54A 1.6057(12) . ? C46C C48C 1.536(5) . ? C46C C54A 1.558(4) . ? C51C C52C 1.665(6) . ? C52C C53A 1.592(4) . ? B1A F2A 1.2836(16) . ? B1A F3A 1.2930(19) . ? B1A F4A 1.3094(17) . ? B1A F1A 1.3279(17) . ? Co1B S1B 2.1493(2) . ? Co1B S2B 2.1656(2) . ? Co1B S3B 2.2271(2) . ? Co1B P1B 2.2532(2) . ? Co1B Co3B 2.50131(16) . ? Co1B Co4B 2.62966(17) . ? Co1B Co2B 2.67337(17) . ? Co2B S1B 2.1464(2) . ? Co2B S4B 2.1595(2) . ? Co2B S3B 2.2246(2) . ? Co2B P2B 2.2577(2) . ? Co2B Co3B 2.50554(15) . ? Co2B Co4B 2.6302(2) 2_657 ? Co3B S4B 2.2235(2) . ? Co3B S2B 2.2360(2) . ? Co3B P3B 2.2453(2) . ? Co3B S1B 2.2971(3) . ? Co3B Co4B 2.85533(15) . ? Co3B Co4B 2.87205(14) 2_657 ? Co4B S4B 2.1981(2) 2_657 ? Co4B S2B 2.2058(2) . ? Co4B S3B 2.23011(19) 2_657 ? Co4B S3B 2.2364(2) . ? Co4B Co4B 2.5786(2) 2_657 ? Co4B Co2B 2.63043(17) 2_657 ? Co4B Co3B 2.87230(15) 2_657 ? Co5B S8B 2.1539(2) 2_767 ? Co5B S6B 2.16251(19) . ? Co5B S5B 2.22086(19) . ? Co5B P4B 2.2579(2) . ? Co5B Co7B 2.50087(14) 2_767 ? Co5B Co6B 2.63222(17) . ? Co5B Co8B 2.69257(18) 2_767 ? Co6B S6B 2.1998(2) . ? Co6B S7B 2.2048(2) . ? Co6B S5B 2.23327(18) . ? Co6B S5B 2.2354(2) 2_767 ? Co6B Co6B 2.5811(2) 2_767 ? Co6B Co8B 2.64301(17) . ? Co6B Co7B 2.86785(14) . ? Co6B Co7B 2.88808(18) 2_767 ? Co7B S6B 2.2307(2) 2_767 ? Co7B S7B 2.2354(2) . ? Co7B P6B 2.2447(2) . ? Co7B S8B 2.2775(2) . ? Co7B Co5B 2.50088(14) 2_767 ? Co7B Co8B 2.50624(17) . ? Co7B Co6B 2.88815(15) 2_767 ? Co8B S8B 2.1518(2) . ? Co8B S7B 2.17227(19) . ? Co8B S5B 2.2312(2) 2_767 ? Co8B P5B 2.2713(2) . ? Co8B Co5B 2.69258(17) 2_767 ? S3B Co4B 2.23006(19) 2_657 ? S4B Co4B 2.1981(2) 2_657 ? S5B Co8B 2.2313(2) 2_767 ? S5B Co6B 2.23540(19) 2_767 ? S6B Co7B 2.2307(2) 2_767 ? S8B Co5B 2.1540(2) 2_767 ? P1B C1B 1.8441(7) . ? P1B C7B 1.8545(8) . ? P1B C4B 1.8577(9) . ? P2B C10B 1.8452(7) . ? P2B C16B 1.8461(10) . ? P2B C13B 1.8612(8) . ? P3B C22B 1.8397(9) . ? P3B C26B 1.8511(8) . ? P3B C19B 1.8544(8) . ? P4B C32B 1.8324(8) . ? P4B C35B 1.8657(9) . ? P4B C28B 1.8674(8) . ? P5B C43B 1.8216(12) . ? P5B C40B 1.8281(8) . ? P5B C37B 1.8589(11) . ? P6B C52D 1.848(3) . ? P6B C46B 1.8682(8) . ? P6B C49B 1.8683(9) . ? P6B C52B 1.8933(9) . ? P6B C49D 1.921(4) . ? P6B C46D 2.019(4) . ? C1B C2B 1.4997(11) . ? C1B C3B 1.5373(12) . ? C4B C5B 1.5010(11) . ? C4B C6B 1.5475(11) . ? C7B C9B 1.5191(13) . ? C7B C8B 1.5381(12) . ? C10B C11B 1.5028(13) . ? C10B C12B 1.5039(12) . ? C13B C15B 1.5102(13) . ? C13B C14B 1.5417(11) . ? C16B C17B 1.3531(14) . ? C16B C18B 1.5279(13) . ? C19B C21B 1.5082(12) . ? C19B C20B 1.5672(12) . ? C22B C24B 1.5442(14) . ? C22B C23B 1.5630(13) . ? C25B C26B 1.5474(12) . ? C26B C27B 1.5199(11) . ? C28B C29B 1.5193(12) . ? C28B C30B 1.5348(11) . ? C31B C32B 1.5639(14) . ? C32B C33B 1.5402(13) . ? C34B C35B 1.5340(11) . ? C35B C36B 1.5069(11) . ? C37B C38B 1.3793(14) . ? C37B C39B 1.5400(14) . ? C40B C42B 1.5064(13) . ? C40B C41B 1.5261(13) . ? C43B C44B 1.2022(15) . ? C43B C45B 1.5579(15) . ? C47B C46B 1.5698(13) . ? C47B C52D 1.762(4) . ? C48B C46D 1.459(4) . ? C48B C46B 1.5891(12) . ? C50B C49B 1.5621(11) . ? C50B C49D 1.739(3) . ? C49B C51B 1.5589(13) . ? C52B C54B 1.5532(13) . ? C52B C53B 1.5555(12) . ? C46D C51D 1.633(6) . ? C49D C53B 1.796(3) . ? C52D C54D 1.547(5) . ? B1B F2B 1.3110(13) . ? B1B F3B 1.3329(13) . ? B1B F3B' 1.3357(13) . ? B1B F2B' 1.3462(15) . ? B1B F4B' 1.3468(13) . ? B1B F4B 1.380(2) . ? B1B F1B 1.3881(10) . ? F2B F4B 1.753(2) . ? F3B F4B 1.568(2) . ? 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 S2 Co1 S3 152.573(8) . . ? S2 Co1 P1 100.399(7) . . ? S3 Co1 P1 101.791(7) . . ? S2 Co1 S1 94.660(7) . . ? S3 Co1 S1 95.011(7) . . ? P1 Co1 S1 104.901(8) . . ? S2 Co1 Co2 53.660(5) . . ? S3 Co1 Co2 115.374(6) . . ? P1 Co1 Co2 136.743(7) . . ? S1 Co1 Co2 52.767(5) . . ? S2 Co1 Co3 115.669(6) . . ? S3 Co1 Co3 53.534(5) . . ? P1 Co1 Co3 137.438(7) . . ? S1 Co1 Co3 52.821(6) . . ? Co2 Co1 Co3 63.632(5) . . ? S2 Co1 Co5 103.135(6) . . ? S3 Co1 Co5 49.442(5) . . ? P1 Co1 Co5 136.158(6) . . ? S1 Co1 Co5 109.393(7) . . ? Co2 Co1 Co5 86.550(5) . . ? Co3 Co1 Co5 57.932(5) . . ? S2 Co1 Co4 49.438(6) . . ? S3 Co1 Co4 103.137(7) . . ? P1 Co1 Co4 135.375(6) . . ? S1 Co1 Co4 109.074(7) . . ? Co2 Co1 Co4 57.527(4) . . ? Co3 Co1 Co4 86.831(5) . . ? Co5 Co1 Co4 53.696(4) . . ? S1 Co2 S2 101.528(8) . . ? S1 Co2 S4 105.473(8) . . ? S2 Co2 S4 106.999(8) . . ? S1 Co2 P2 116.380(9) . . ? S2 Co2 P2 109.714(8) . . ? S4 Co2 P2 115.498(8) . . ? S1 Co2 Co1 58.282(6) . . ? S2 Co2 Co1 56.771(6) . . ? S4 Co2 Co1 84.338(6) . . ? P2 Co2 Co1 159.626(7) . . ? S1 Co2 Co4 124.785(7) . . ? S2 Co2 Co4 54.318(6) . . ? S4 Co2 Co4 54.435(6) . . ? P2 Co2 Co4 118.514(7) . . ? Co1 Co2 Co4 68.164(4) . . ? S1 Co2 Co3 51.892(6) . . ? S2 Co2 Co3 113.401(6) . . ? S4 Co2 Co3 53.585(6) . . ? P2 Co2 Co3 136.784(7) . . ? Co1 Co2 Co3 58.198(4) . . ? Co4 Co2 Co3 89.723(4) . . ? S1 Co3 S3 102.161(8) . . ? S1 Co3 S4 105.150(8) . . ? S3 Co3 S4 106.500(8) . . ? S1 Co3 P3 114.340(9) . . ? S3 Co3 P3 108.296(9) . . ? S4 Co3 P3 118.884(9) . . ? S1 Co3 Co1 58.245(6) . . ? S3 Co3 Co1 57.026(6) . . ? S4 Co3 Co1 84.179(6) . . ? P3 Co3 Co1 156.561(7) . . ? S1 Co3 Co5 124.241(6) . . ? S3 Co3 Co5 54.058(6) . . ? S4 Co3 Co5 54.011(6) . . ? P3 Co3 Co5 120.841(8) . . ? Co1 Co3 Co5 67.818(4) . . ? S1 Co3 Co2 51.810(6) . . ? S3 Co3 Co2 113.452(6) . . ? S4 Co3 Co2 53.344(6) . . ? P3 Co3 Co2 137.901(7) . . ? Co1 Co3 Co2 58.170(4) . . ? Co5 Co3 Co2 89.018(4) . . ? S6 Co4 S2 132.366(8) . . ? S6 Co4 S4 106.473(8) . . ? S2 Co4 S4 104.645(8) . . ? S6 Co4 S5 104.393(8) . . ? S2 Co4 S5 98.410(8) . . ? S4 Co4 S5 108.967(7) . . ? S6 Co4 Co5 113.950(7) . . ? S2 Co4 Co5 113.399(6) . . ? S4 Co4 Co5 54.453(5) . . ? S5 Co4 Co5 54.651(5) . . ? S6 Co4 Co2 131.339(7) . . ? S2 Co4 Co2 52.417(6) . . ? S4 Co4 Co2 53.906(6) . . ? S5 Co4 Co2 123.687(6) . . ? Co5 Co4 Co2 90.587(4) . . ? S6 Co4 Co6 52.380(6) . . ? S2 Co4 Co6 121.925(7) . . ? S4 Co4 Co6 131.112(7) . . ? S5 Co4 Co6 53.751(5) . . ? Co5 Co4 Co6 91.222(4) . . ? Co2 Co4 Co6 174.239(5) . . ? S6 Co4 Co1 174.293(6) . . ? S2 Co4 Co1 50.327(6) . . ? S4 Co4 Co1 76.029(6) . . ? S5 Co4 Co1 69.900(6) . . ? Co5 Co4 Co1 63.073(4) . . ? Co2 Co4 Co1 54.308(4) . . ? Co6 Co4 Co1 122.079(5) . . ? S6 Co4 Co8 49.752(6) . . ? S2 Co4 Co8 173.579(6) . . ? S4 Co4 Co8 79.006(6) . . ? S5 Co4 Co8 75.307(6) . . ? Co5 Co4 Co8 64.212(4) . . ? Co2 Co4 Co8 132.235(5) . . ? Co6 Co4 Co8 53.294(4) . . ? Co1 Co4 Co8 126.902(4) . . ? S7 Co5 S3 134.245(8) . . ? S7 Co5 S4 104.789(8) . . ? S3 Co5 S4 104.564(8) . . ? S7 Co5 S5 103.576(8) . . ? S3 Co5 S5 98.946(8) . . ? S4 Co5 S5 109.148(8) . . ? S7 Co5 Co4 111.682(6) . . ? S3 Co5 Co4 113.867(7) . . ? S4 Co5 Co4 54.634(6) . . ? S5 Co5 Co4 54.651(5) . . ? S7 Co5 Co3 131.772(7) . . ? S3 Co5 Co3 52.168(6) . . ? S4 Co5 Co3 53.909(6) . . ? S5 Co5 Co3 123.704(7) . . ? Co4 Co5 Co3 90.671(4) . . ? S7 Co5 Co7 52.109(6) . . ? S3 Co5 Co7 122.631(7) . . ? S4 Co5 Co7 130.623(6) . . ? S5 Co5 Co7 53.612(5) . . ? Co4 Co5 Co7 90.722(5) . . ? Co3 Co5 Co7 174.623(5) . . ? S7 Co5 Co1 173.255(6) . . ? S3 Co5 Co1 50.638(6) . . ? S4 Co5 Co1 76.187(6) . . ? S5 Co5 Co1 69.980(7) . . ? Co4 Co5 Co1 63.231(4) . . ? Co3 Co5 Co1 54.249(4) . . ? Co7 Co5 Co1 122.148(6) . . ? S7 Co5 Co8 48.728(6) . . ? S3 Co5 Co8 173.578(6) . . ? S4 Co5 Co8 78.391(6) . . ? S5 Co5 Co8 74.649(6) . . ? Co4 Co5 Co8 62.982(4) . . ? Co3 Co5 Co8 131.800(5) . . ? Co7 Co5 Co8 53.221(4) . . ? Co1 Co5 Co8 125.840(5) . . ? S8 Co6 S6 102.691(8) . . ? S8 Co6 S5 104.703(8) . . ? S6 Co6 S5 105.447(7) . . ? S8 Co6 P4 117.223(8) . . ? S6 Co6 P4 107.373(8) . . ? S5 Co6 P4 117.817(8) . . ? S8 Co6 Co8 57.950(6) . . ? S6 Co6 Co8 56.747(6) . . ? S5 Co6 Co8 84.356(6) . . ? P4 Co6 Co8 156.837(7) . . ? S8 Co6 Co4 124.602(7) . . ? S6 Co6 Co4 53.309(6) . . ? S5 Co6 Co4 53.911(5) . . ? P4 Co6 Co4 117.632(7) . . ? Co8 Co6 Co4 68.643(5) . . ? S8 Co6 Co7 51.729(6) . . ? S6 Co6 Co7 112.387(6) . . ? S5 Co6 Co7 52.989(6) . . ? P4 Co6 Co7 140.178(7) . . ? Co8 Co6 Co7 57.827(3) . . ? Co4 Co6 Co7 88.760(4) . . ? S8 Co7 S7 101.660(8) . . ? S8 Co7 S5 104.703(8) . . ? S7 Co7 S5 105.452(8) . . ? S8 Co7 P5 120.404(8) . . ? S7 Co7 P5 104.719(8) . . ? S5 Co7 P5 117.778(8) . . ? S8 Co7 Co8 57.668(6) . . ? S7 Co7 Co8 56.130(6) . . ? S5 Co7 Co8 84.170(7) . . ? P5 Co7 Co8 155.603(7) . . ? S8 Co7 Co5 125.102(7) . . ? S7 Co7 Co5 53.695(6) . . ? S5 Co7 Co5 53.977(5) . . ? P5 Co7 Co5 113.608(6) . . ? Co8 Co7 Co5 69.315(4) . . ? S8 Co7 Co6 51.529(6) . . ? S7 Co7 Co6 111.479(6) . . ? S5 Co7 Co6 53.189(5) . . ? P5 Co7 Co6 143.791(6) . . ? Co8 Co7 Co6 57.358(4) . . ? Co5 Co7 Co6 89.294(4) . . ? S7 Co8 S6 149.802(8) . . ? S7 Co8 P6 99.686(8) . . ? S6 Co8 P6 100.608(7) . . ? S7 Co8 S8 96.645(7) . . ? S6 Co8 S8 97.151(7) . . ? P6 Co8 S8 109.985(8) . . ? S7 Co8 Co6 116.716(6) . . ? S6 Co8 Co6 54.345(5) . . ? P6 Co8 Co6 140.417(7) . . ? S8 Co8 Co6 53.544(6) . . ? S7 Co8 Co7 54.100(6) . . ? S6 Co8 Co7 116.801(7) . . ? P6 Co8 Co7 139.683(8) . . ? S8 Co8 Co7 53.518(6) . . ? Co6 Co8 Co7 64.816(5) . . ? S7 Co8 Co4 101.266(6) . . ? S6 Co8 Co4 48.657(6) . . ? P6 Co8 Co4 131.723(6) . . ? S8 Co8 Co4 110.109(7) . . ? Co6 Co8 Co4 58.063(4) . . ? Co7 Co8 Co4 86.717(5) . . ? S7 Co8 Co5 48.484(6) . . ? S6 Co8 Co5 101.452(7) . . ? P6 Co8 Co5 131.302(6) . . ? S8 Co8 Co5 109.592(7) . . ? Co6 Co8 Co5 86.773(5) . . ? Co7 Co8 Co5 57.464(4) . . ? Co4 Co8 Co5 52.806(4) . . ? Co2 S1 Co3 76.298(7) . . ? Co2 S1 Co1 68.951(7) . . ? Co3 S1 Co1 68.935(7) . . ? Co2 S2 Co4 73.265(7) . . ? Co2 S2 Co1 69.568(6) . . ? Co4 S2 Co1 80.235(7) . . ? Co3 S3 Co5 73.774(8) . . ? Co3 S3 Co1 69.440(7) . . ? Co5 S3 Co1 79.921(7) . . ? Co2 S4 Co3 73.071(7) . . ? Co2 S4 Co5 112.232(9) . . ? Co3 S4 Co5 72.080(7) . . ? Co2 S4 Co4 71.658(8) . . ? Co3 S4 Co4 112.371(8) . . ? Co5 S4 Co4 70.913(6) . . ? Co7 S5 Co6 73.823(7) . . ? Co7 S5 Co5 72.411(6) . . ? Co6 S5 Co5 113.365(8) . . ? Co7 S5 Co4 112.808(8) . . ? Co6 S5 Co4 72.338(6) . . ? Co5 S5 Co4 70.698(6) . . ? Co6 S6 Co4 74.311(7) . . ? Co6 S6 Co8 68.908(7) . . ? Co4 S6 Co8 81.590(7) . . ? Co7 S7 Co5 74.196(7) . . ? Co7 S7 Co8 69.770(6) . . ? Co5 S7 Co8 82.787(7) . . ? Co6 S8 Co7 76.742(8) . . ? Co6 S8 Co8 68.506(7) . . ? Co7 S8 Co8 68.814(6) . . ? C1' P1 C7' 104.57(4) . . ? C1' P1 C4 52.94(4) . . ? C7' P1 C4 134.95(5) . . ? C1' P1 C4' 103.25(4) . . ? C7' P1 C4' 108.51(5) . . ? C4 P1 C4' 54.56(5) . . ? C1' P1 C7 131.59(6) . . ? C7' P1 C7 57.88(5) . . ? C4 P1 C7 104.92(5) . . ? C4' P1 C7 54.34(5) . . ? C1' P1 C1 58.29(5) . . ? C7' P1 C1 50.77(5) . . ? C4 P1 C1 108.13(5) . . ? C4' P1 C1 135.08(5) . . ? C7 P1 C1 104.77(5) . . ? C1' P1 Co1 115.08(4) . . ? C7' P1 Co1 111.64(3) . . ? C4 P1 Co1 113.34(4) . . ? C4' P1 Co1 113.08(3) . . ? C7 P1 Co1 113.29(4) . . ? C1 P1 Co1 111.78(4) . . ? C13 P2 C10 103.18(4) . . ? C13 P2 C16 101.25(4) . . ? C10 P2 C16 112.42(5) . . ? C13 P2 Co2 114.46(4) . . ? C10 P2 Co2 113.36(3) . . ? C16 P2 Co2 111.34(3) . . ? C22 P3 C19 103.43(5) . . ? C22 P3 C25 102.58(5) . . ? C19 P3 C25 111.38(5) . . ? C22 P3 Co3 112.19(3) . . ? C19 P3 Co3 113.06(3) . . ? C25 P3 Co3 113.29(4) . . ? C31 P4 C34 106.41(3) . . ? C31 P4 C28 104.13(3) . . ? C34 P4 C28 105.16(4) . . ? C31 P4 Co6 113.98(2) . . ? C34 P4 Co6 113.69(3) . . ? C28 P4 Co6 112.60(2) . . ? C40 P5 C43 106.25(4) . . ? C40 P5 C37 104.66(3) . . ? C43 P5 C37 105.78(3) . . ? C40 P5 Co7 115.27(3) . . ? C43 P5 Co7 111.75(2) . . ? C37 P5 Co7 112.39(2) . . ? C52 P6 C49 103.51(4) . . ? C52 P6 C46 102.60(4) . . ? C49 P6 C46 109.52(4) . . ? C52 P6 Co8 115.81(3) . . ? C49 P6 Co8 112.20(3) . . ? C46 P6 Co8 112.42(3) . . ? C1 C2 C1' 71.21(7) . . ? C4 C5 C1' 64.48(7) . . ? C7' C8 C7 70.52(8) . . ? C3 C1 C2 117.77(9) . . ? C3 C1 P1 112.22(8) . . ? C2 C1 P1 104.53(8) . . ? C5 C4 C6 107.59(9) . . ? C5 C4 P1 110.18(8) . . ? C6 C4 P1 114.53(10) . . ? C8 C7 C9 129.58(10) . . ? C8 C7 P1 103.86(7) . . ? C9 C7 P1 106.19(8) . . ? C2 C1' C5 124.36(9) . . ? C2 C1' P1 105.91(6) . . ? C5 C1' P1 106.76(6) . . ? C9 C4' C6' 108.34(10) . . ? C9 C4' P1 110.44(7) . . ? C6' C4' P1 115.00(8) . . ? C3' C7' C8 110.77(9) . . ? C3' C7' P1 116.10(9) . . ? C8 C7' P1 106.76(7) . . ? C4' C9 C7 67.25(8) . . ? C12 C10 C11 116.41(9) . . ? C12 C10 P2 112.15(10) . . ? C11 C10 P2 110.55(8) . . ? C14 C13 C15 107.39(9) . . ? C14 C13 P2 111.20(6) . . ? C15 C13 P2 106.99(7) . . ? C17 C16 C18 119.93(11) . . ? C17 C16 P2 119.77(9) . . ? C18 C16 P2 115.67(8) . . ? C21 C19 C20 103.68(9) . . ? C21 C19 P3 111.98(7) . . ? C20 C19 P3 113.87(8) . . ? C24 C22 C23 105.88(9) . . ? C24 C22 P3 111.29(7) . . ? C23 C22 P3 115.90(7) . . ? C27 C25 C26 112.44(13) . . ? C27 C25 P3 120.87(8) . . ? C26 C25 P3 114.75(10) . . ? C30 C28 C29 109.20(7) . . ? C30 C28 P4 111.56(6) . . ? C29 C28 P4 117.30(6) . . ? C32 C31 C33 110.44(6) . . ? C32 C31 P4 109.93(5) . . ? C33 C31 P4 111.30(5) . . ? C36 C34 C35 111.28(7) . . ? C36 C34 P4 113.51(5) . . ? C35 C34 P4 114.78(6) . . ? C38 C37 C39 110.11(6) . . ? C38 C37 P5 117.13(6) . . ? C39 C37 P5 112.06(5) . . ? C42 C40 C41 110.38(6) . . ? C42 C40 P5 109.90(5) . . ? C41 C40 P5 110.16(5) . . ? C45 C43 C44 110.47(7) . . ? C45 C43 P5 114.65(5) . . ? C44 C43 P5 115.46(6) . . ? C47 C46 C48 110.12(8) . . ? C47 C46 P6 111.94(6) . . ? C48 C46 P6 117.20(6) . . ? C51 C49 C50 111.17(8) . . ? C51 C49 P6 113.78(6) . . ? C50 C49 P6 116.18(5) . . ? C53 C52 C54 113.96(7) . . ? C53 C52 P6 109.67(5) . . ? C54 C52 P6 109.73(5) . . ? F2 B1 F3 112.86(7) . . ? F2 B1 F4 109.18(7) . . ? F3 B1 F4 107.17(7) . . ? F2 B1 F1 108.84(7) . . ? F3 B1 F1 110.66(7) . . ? F4 B1 F1 108.01(7) . . ? S2A Co1A S3A 150.572(9) . . ? S2A Co1A P1A 100.456(9) . . ? S3A Co1A P1A 99.607(9) . . ? S2A Co1A S1A 96.077(7) . . ? S3A Co1A S1A 96.800(8) . . ? P1A Co1A S1A 110.505(9) . . ? S2A Co1A Co3A 116.522(7) . . ? S3A Co1A Co3A 54.215(6) . . ? P1A Co1A Co3A 139.957(8) . . ? S1A Co1A Co3A 53.471(6) . . ? S2A Co1A Co2A 54.030(5) . . ? S3A Co1A Co2A 116.558(7) . . ? P1A Co1A Co2A 140.768(8) . . ? S1A Co1A Co2A 53.263(6) . . ? Co3A Co1A Co2A 64.546(5) . . ? S2A Co1A Co5A 101.817(7) . . ? S3A Co1A Co5A 48.807(6) . . ? P1A Co1A Co5A 130.339(7) . . ? S1A Co1A Co5A 110.511(7) . . ? Co3A Co1A Co5A 58.477(4) . . ? Co2A Co1A Co5A 87.151(5) . . ? S2A Co1A Co4A 48.866(6) . . ? S3A Co1A Co4A 101.762(7) . . ? P1A Co1A Co4A 130.959(7) . . ? S1A Co1A Co4A 110.073(7) . . ? Co3A Co1A Co4A 87.198(5) . . ? Co2A Co1A Co4A 58.126(4) . . ? Co5A Co1A Co4A 52.960(4) . . ? S1A Co2A S2A 101.735(9) . . ? S1A Co2A S4A 105.058(9) . . ? S2A Co2A S4A 105.475(8) . . ? S1A Co2A P2A 118.358(9) . . ? S2A Co2A P2A 105.933(8) . . ? S4A Co2A P2A 118.334(8) . . ? S1A Co2A Co1A 57.999(6) . . ? S2A Co2A Co1A 56.306(6) . . ? S4A Co2A Co1A 83.918(6) . . ? P2A Co2A Co1A 156.084(7) . . ? S1A Co2A Co4A 124.593(7) . . ? S2A Co2A Co4A 53.424(6) . . ? S4A Co2A Co4A 53.985(6) . . ? P2A Co2A Co4A 116.185(7) . . ? Co1A Co2A Co4A 68.344(4) . . ? S1A Co2A Co3A 51.802(6) . . ? S2A Co2A Co3A 112.050(7) . . ? S4A Co2A Co3A 53.262(6) . . ? P2A Co2A Co3A 141.947(7) . . ? Co1A Co2A Co3A 57.646(4) . . ? Co4A Co2A Co3A 89.132(4) . . ? S1A Co3A S3A 102.227(9) . . ? S1A Co3A S4A 104.954(8) . . ? S3A Co3A S4A 105.082(8) . . ? S1A Co3A P3A 117.036(9) . . ? S3A Co3A P3A 105.262(8) . . ? S4A Co3A P3A 120.205(9) . . ? S1A Co3A Co1A 58.019(6) . . ? S3A Co3A Co1A 56.349(6) . . ? S4A Co3A Co1A 84.067(6) . . ? P3A Co3A Co1A 154.279(8) . . ? S1A Co3A Co5A 124.236(7) . . ? S3A Co3A Co5A 53.072(6) . . ? S4A Co3A Co5A 53.773(6) . . ? P3A Co3A Co5A 117.646(7) . . ? Co1A Co3A Co5A 68.099(4) . . ? S1A Co3A Co2A 51.622(6) . . ? S3A Co3A Co2A 112.116(6) . . ? S4A Co3A Co2A 53.337(6) . . ? P3A Co3A Co2A 142.424(7) . . ? Co1A Co3A Co2A 57.808(4) . . ? Co5A Co3A Co2A 88.844(4) . . ? S2A Co4A S6A 133.432(8) . . ? S2A Co4A S5A 105.607(8) . . ? S6A Co4A S5A 104.676(8) . . ? S2A Co4A S4A 103.808(8) . . ? S6A Co4A S4A 98.207(8) . . ? S5A Co4A S4A 109.696(7) . . ? S2A Co4A Co5A 112.827(7) . . ? S6A Co4A Co5A 113.442(6) . . ? S5A Co4A Co5A 54.966(5) . . ? S4A Co4A Co5A 54.867(5) . . ? S2A Co4A Co6A 132.077(7) . . ? S6A Co4A Co6A 52.133(5) . . ? S5A Co4A Co6A 54.044(5) . . ? S4A Co4A Co6A 123.463(6) . . ? Co5A Co4A Co6A 90.648(4) . . ? S2A Co4A Co2A 51.994(6) . . ? S6A Co4A Co2A 122.043(6) . . ? S5A Co4A Co2A 131.105(6) . . ? S4A Co4A Co2A 53.689(5) . . ? Co5A Co4A Co2A 91.063(4) . . ? Co6A Co4A Co2A 174.034(5) . . ? S2A Co4A Co8A 172.814(6) . . ? S6A Co4A Co8A 50.757(6) . . ? S5A Co4A Co8A 76.744(7) . . ? S4A Co4A Co8A 69.065(6) . . ? Co5A Co4A Co8A 62.690(4) . . ? Co6A Co4A Co8A 54.841(5) . . ? Co2A Co4A Co8A 121.309(5) . . ? S2A Co4A Co1A 49.438(6) . . ? S6A Co4A Co1A 173.330(6) . . ? S5A Co4A Co1A 78.546(7) . . ? S4A Co4A Co1A 75.151(6) . . ? Co5A Co4A Co1A 63.399(4) . . ? Co6A Co4A Co1A 132.114(5) . . ? Co2A Co4A Co1A 53.530(4) . . ? Co8A Co4A Co1A 125.639(5) . . ? S3A Co5A S7A 131.888(8) . . ? S3A Co5A S5A 106.106(8) . . ? S7A Co5A S5A 105.008(8) . . ? S3A Co5A S4A 103.803(8) . . ? S7A Co5A S4A 99.275(8) . . ? S5A Co5A S4A 109.418(7) . . ? S3A Co5A Co4A 113.213(7) . . ? S7A Co5A Co4A 114.646(6) . . ? S5A Co5A Co4A 54.571(6) . . ? S4A Co5A Co4A 54.984(5) . . ? S3A Co5A Co7A 131.894(7) . . ? S7A Co5A Co7A 52.485(6) . . ? S5A Co5A Co7A 53.828(6) . . ? S4A Co5A Co7A 123.661(6) . . ? Co4A Co5A Co7A 90.438(4) . . ? S3A Co5A Co3A 52.011(6) . . ? S7A Co5A Co3A 122.179(7) . . ? S5A Co5A Co3A 130.835(7) . . ? S4A Co5A Co3A 53.514(5) . . ? Co4A Co5A Co3A 90.962(4) . . ? Co7A Co5A Co3A 174.444(5) . . ? S3A Co5A Co8A 173.254(6) . . ? S7A Co5A Co8A 51.269(6) . . ? S5A Co5A Co8A 76.967(6) . . ? S4A Co5A Co8A 69.452(6) . . ? Co4A Co5A Co8A 63.393(4) . . ? Co7A Co5A Co8A 54.789(5) . . ? Co3A Co5A Co8A 121.411(5) . . ? S3A Co5A Co1A 49.579(6) . . ? S7A Co5A Co1A 174.396(6) . . ? S5A Co5A Co1A 78.517(7) . . ? S4A Co5A Co1A 75.324(7) . . ? Co4A Co5A Co1A 63.641(4) . . ? Co7A Co5A Co1A 131.776(5) . . ? Co3A Co5A Co1A 53.424(4) . . ? Co8A Co5A Co1A 126.574(5) . . ? S8A Co6A S6A 101.146(8) . . ? S8A Co6A S5A 105.745(8) . . ? S6A Co6A S5A 106.773(8) . . ? S8A Co6A P4A 115.731(8) . . ? S6A Co6A P4A 105.332(7) . . ? S5A Co6A P4A 120.125(8) . . ? S8A Co6A Co8A 58.212(5) . . ? S6A Co6A Co8A 56.697(6) . . ? S5A Co6A Co8A 84.064(6) . . ? P4A Co6A Co8A 154.715(7) . . ? S8A Co6A Co4A 123.932(6) . . ? S6A Co6A Co4A 54.271(6) . . ? S5A Co6A Co4A 54.063(6) . . ? P4A Co6A Co4A 119.154(6) . . ? Co8A Co6A Co4A 67.325(4) . . ? S8A Co6A Co7A 52.074(6) . . ? S6A Co6A Co7A 113.519(6) . . ? S5A Co6A Co7A 53.671(6) . . ? P4A Co6A Co7A 140.732(6) . . ? Co8A Co6A Co7A 58.330(4) . . ? Co4A Co6A Co7A 89.245(4) . . ? S8A Co7A S7A 101.452(8) . . ? S8A Co7A S5A 106.219(8) . . ? S7A Co7A S5A 107.347(8) . . ? S8A Co7A P5A 113.905(8) . . ? S7A Co7A P5A 112.996(8) . . ? S5A Co7A P5A 113.915(8) . . ? S8A Co7A Co8A 58.510(6) . . ? S7A Co7A Co8A 57.045(6) . . ? S5A Co7A Co8A 84.535(6) . . ? P5A Co7A Co8A 161.516(7) . . ? S8A Co7A Co5A 124.102(6) . . ? S7A Co7A Co5A 54.209(6) . . ? S5A Co7A Co5A 54.501(6) . . ? P5A Co7A Co5A 121.870(7) . . ? Co8A Co7A Co5A 67.119(4) . . ? S8A Co7A Co6A 52.284(6) . . ? S7A Co7A Co6A 114.426(6) . . ? S5A Co7A Co6A 53.935(6) . . ? P5A Co7A Co6A 132.415(6) . . ? Co8A Co7A Co6A 58.833(3) . . ? Co5A Co7A Co6A 89.666(4) . . ? S6A Co8A S7A 153.534(9) . . ? S6A Co8A P6A 100.913(7) . . ? S7A Co8A P6A 101.135(7) . . ? S6A Co8A S8A 93.899(7) . . ? S7A Co8A S8A 94.062(7) . . ? P6A Co8A S8A 105.693(8) . . ? S6A Co8A Co7A 114.544(6) . . ? S7A Co8A Co7A 53.616(5) . . ? P6A Co8A Co7A 138.105(7) . . ? S8A Co8A Co7A 52.578(5) . . ? S6A Co8A Co6A 53.231(5) . . ? S7A Co8A Co6A 114.997(6) . . ? P6A Co8A Co6A 137.539(7) . . ? S8A Co8A Co6A 52.551(5) . . ? Co7A Co8A Co6A 62.836(5) . . ? S6A Co8A Co5A 103.669(7) . . ? S7A Co8A Co5A 49.942(6) . . ? P6A Co8A Co5A 135.004(6) . . ? S8A Co8A Co5A 109.526(7) . . ? Co7A Co8A Co5A 58.092(4) . . ? Co6A Co8A Co5A 86.899(5) . . ? S6A Co8A Co4A 49.757(5) . . ? S7A Co8A Co4A 103.845(7) . . ? P6A Co8A Co4A 134.969(6) . . ? S8A Co8A Co4A 109.183(6) . . ? Co7A Co8A Co4A 86.469(5) . . ? Co6A Co8A Co4A 57.834(4) . . ? Co5A Co8A Co4A 53.917(4) . . ? Co2A S1A Co3A 76.576(8) . . ? Co2A S1A Co1A 68.738(7) . . ? Co3A S1A Co1A 68.510(7) . . ? Co2A S2A Co4A 74.583(7) . . ? Co2A S2A Co1A 69.663(7) . . ? Co4A S2A Co1A 81.696(7) . . ? Co3A S3A Co5A 74.917(7) . . ? Co3A S3A Co1A 69.436(6) . . ? Co5A S3A Co1A 81.614(7) . . ? Co3A S4A Co2A 73.401(8) . . ? Co3A S4A Co5A 72.713(6) . . ? Co2A S4A Co5A 112.679(9) . . ? Co3A S4A Co4A 112.791(9) . . ? Co2A S4A Co4A 72.326(7) . . ? Co5A S4A Co4A 70.150(7) . . ? Co7A S5A Co6A 72.394(7) . . ? Co7A S5A Co4A 111.751(9) . . ? Co6A S5A Co4A 71.892(7) . . ? Co7A S5A Co5A 71.671(7) . . ? Co6A S5A Co5A 111.524(9) . . ? Co4A S5A Co5A 70.464(6) . . ? Co6A S6A Co4A 73.596(7) . . ? Co6A S6A Co8A 70.072(6) . . ? Co4A S6A Co8A 79.486(7) . . ? Co7A S7A Co5A 73.306(7) . . ? Co7A S7A Co8A 69.339(6) . . ? Co5A S7A Co8A 78.788(7) . . ? Co7A S8A Co6A 75.642(8) . . ? Co7A S8A Co8A 68.913(6) . . ? Co6A S8A Co8A 69.237(6) . . ? C4A P1A C1A' 126.90(6) . . ? C4A P1A C7A 106.75(5) . . ? C1A' P1A C7A 53.46(7) . . ? C4A P1A C4A' 48.50(5) . . ? C1A' P1A C4A' 106.23(6) . . ? C7A P1A C4A' 134.36(7) . . ? C4A P1A C1A 110.12(5) . . ? C1A' P1A C1A 48.43(6) . . ? C7A P1A C1A 101.20(5) . . ? C4A' P1A C1A 66.19(5) . . ? C4A P1A C7A' 56.22(5) . . ? C1A' P1A C7A' 105.22(8) . . ? C7A P1A C7A' 56.84(6) . . ? C4A' P1A C7A' 103.01(5) . . ? C1A P1A C7A' 139.11(5) . . ? C4A P1A Co1A 114.27(4) . . ? C1A' P1A Co1A 118.83(4) . . ? C7A P1A Co1A 111.56(4) . . ? C4A' P1A Co1A 113.78(6) . . ? C1A P1A Co1A 112.05(3) . . ? C7A' P1A Co1A 108.33(4) . . ? C10A P2A C16A 107.12(4) . . ? C10A P2A C13A 106.58(4) . . ? C16A P2A C13A 104.12(4) . . ? C10A P2A Co2A 112.48(3) . . ? C16A P2A Co2A 114.80(3) . . ? C13A P2A Co2A 111.10(3) . . ? C19A P3A C22A 105.46(4) . . ? C19A P3A C25A 105.60(4) . . ? C22A P3A C25A 105.08(4) . . ? C19A P3A Co3A 113.82(3) . . ? C22A P3A Co3A 114.00(3) . . ? C25A P3A Co3A 112.09(3) . . ? C28A P4A C34A 103.26(3) . . ? C28A P4A C31A 110.27(4) . . ? C34A P4A C31A 102.67(3) . . ? C28A P4A Co6A 111.42(2) . . ? C34A P4A Co6A 112.22(2) . . ? C31A P4A Co6A 115.96(2) . . ? C43A P5A C37A 103.74(4) . . ? C43A P5A C40A 107.65(4) . . ? C37A P5A C40A 105.42(4) . . ? C43A P5A Co7A 113.46(3) . . ? C37A P5A Co7A 113.76(2) . . ? C40A P5A Co7A 112.11(3) . . ? C49C P6A C52A 128.32(15) . . ? C49C P6A C46A 53.19(13) . . ? C52A P6A C46A 103.47(4) . . ? C49C P6A C49A 61.79(13) . . ? C52A P6A C49A 100.97(4) . . ? C46A P6A C49A 111.96(4) . . ? C49C P6A C52C 108.38(18) . . ? C52A P6A C52C 54.23(12) . . ? C46A P6A C52C 137.14(14) . . ? C49A P6A C52C 51.61(12) . . ? C49C P6A C46C 100.61(16) . . ? C52A P6A C46C 55.48(11) . . ? C46A P6A C46C 52.18(11) . . ? C49A P6A C46C 134.82(10) . . ? C52C P6A C46C 107.45(17) . . ? C49C P6A Co8A 117.05(14) . . ? C52A P6A Co8A 114.50(3) . . ? C46A P6A Co8A 112.12(3) . . ? C49A P6A Co8A 112.98(3) . . ? C52C P6A Co8A 110.60(13) . . ? C46C P6A Co8A 112.00(9) . . ? C1A C2A C1A' 57.91(7) . . ? C3A C1A C2A 129.80(10) . . ? C3A C1A P1A 112.12(9) . . ? C2A C1A P1A 102.19(7) . . ? C6A C4A C5A 110.87(8) . . ? C6A C4A P1A 114.51(7) . . ? C5A C4A P1A 116.25(9) . . ? C8A C7A C9A 124.77(9) . . ? C8A C7A P1A 105.09(7) . . ? C9A C7A P1A 109.25(8) . . ? C8A C1A' C2A 142.63(13) . . ? C8A C1A' P1A 106.01(11) . . ? C2A C1A' P1A 106.86(10) . . ? C6A C4A' C3A' 127.02(15) . . ? C6A C4A' P1A 107.52(9) . . ? C3A' C4A' P1A 102.48(11) . . ? C9A C7A' C5A' 116.37(15) . . ? C9A C7A' P1A 101.25(10) . . ? C5A' C7A' P1A 110.09(13) . . ? C4A' C6A C4A 61.08(8) . . ? C7A C8A C1A' 62.65(10) . . ? C7A' C9A C7A 74.58(10) . . ? C11A C10A C12A 113.24(8) . . ? C11A C10A P2A 117.32(7) . . ? C12A C10A P2A 114.06(7) . . ? C14A C13A C15A 109.91(7) . . ? C14A C13A P2A 112.46(6) . . ? C15A C13A P2A 117.12(6) . . ? C18A C16A C17A 111.05(8) . . ? C18A C16A P2A 110.11(6) . . ? C17A C16A P2A 111.07(6) . . ? C20A C19A C21A 109.88(9) . . ? C20A C19A P3A 114.24(6) . . ? C21A C19A P3A 117.34(8) . . ? C24A C22A C23A 111.66(8) . . ? C24A C22A P3A 110.19(7) . . ? C23A C22A P3A 108.79(7) . . ? C26A C25A C27A 109.67(7) . . ? C26A C25A P3A 111.74(7) . . ? C27A C25A P3A 115.18(7) . . ? C29A C28A C30A 110.70(7) . . ? C29A C28A P4A 118.71(6) . . ? C30A C28A P4A 113.25(5) . . ? C32A C31A C33A 110.49(7) . . ? C32A C31A P4A 113.90(5) . . ? C33A C31A P4A 116.33(5) . . ? C36A C34A C35A 110.14(7) . . ? C36A C34A P4A 110.56(5) . . ? C35A C34A P4A 112.50(5) . . ? C39A C37A C38A 112.12(7) . . ? C39A C37A P5A 110.41(5) . . ? C38A C37A P5A 111.27(6) . . ? C41A C40A C42A 121.30(9) . . ? C41A C40A P5A 121.38(8) . . ? C42A C40A P5A 117.31(7) . . ? C45A C43A C44A 110.94(7) . . ? C45A C43A P5A 113.79(7) . . ? C44A C43A P5A 116.80(6) . . ? C46A C47A C49C 61.37(15) . . ? C49A C50A C49C 62.21(13) . . ? C48A C46A C47A 109.60(7) . . ? C48A C46A P6A 115.91(6) . . ? C47A C46A P6A 110.68(6) . . ? C51A C49A C50A 108.50(7) . . ? C51A C49A P6A 114.72(6) . . ? C50A C49A P6A 111.95(6) . . ? C53A C52A C54A 115.12(6) . . ? C53A C52A P6A 110.28(6) . . ? C54A C52A P6A 110.69(6) . . ? C48C C46C C54A 115.6(3) . . ? C48C C46C P6A 114.5(2) . . ? C54A C46C P6A 104.40(16) . . ? C47A C49C P6A 110.0(2) . . ? C47A C49C C50A 127.2(3) . . ? P6A C49C C50A 96.30(18) . . ? C53A C52C C51C 111.1(3) . . ? C53A C52C P6A 105.46(19) . . ? C51C C52C P6A 109.5(2) . . ? C52A C53A C52C 65.36(13) . . ? C46C C54A C52A 69.06(12) . . ? F2A B1A F3A 108.51(13) . . ? F2A B1A F4A 115.75(11) . . ? F3A B1A F4A 109.87(11) . . ? F2A B1A F1A 107.44(12) . . ? F3A B1A F1A 101.61(12) . . ? F4A B1A F1A 112.65(13) . . ? S1B Co1B S2B 102.440(8) . . ? S1B Co1B S3B 104.504(8) . . ? S2B Co1B S3B 106.058(8) . . ? S1B Co1B P1B 117.734(8) . . ? S2B Co1B P1B 107.246(7) . . ? S3B Co1B P1B 117.335(8) . . ? S1B Co1B Co3B 58.617(7) . . ? S2B Co1B Co3B 56.707(6) . . ? S3B Co1B Co3B 83.562(6) . . ? P1B Co1B Co3B 157.874(6) . . ? S1B Co1B Co4B 124.311(7) . . ? S2B Co1B Co4B 53.721(6) . . ? S3B Co1B Co4B 54.068(5) . . ? P1B Co1B Co4B 117.454(7) . . ? Co3B Co1B Co4B 67.573(4) . . ? S1B Co1B Co2B 51.465(6) . . ? S2B Co1B Co2B 112.786(6) . . ? S3B Co1B Co2B 53.049(6) . . ? P1B Co1B Co2B 139.908(6) . . ? Co3B Co1B Co2B 57.805(4) . . ? Co4B Co1B Co2B 88.895(4) . . ? S1B Co2B S4B 102.224(8) . . ? S1B Co2B S3B 104.687(8) . . ? S4B Co2B S3B 105.539(9) . . ? S1B Co2B P2B 117.313(8) . . ? S4B Co2B P2B 106.264(8) . . ? S3B Co2B P2B 118.990(8) . . ? S1B Co2B Co3B 58.574(7) . . ? S4B Co2B Co3B 56.345(6) . . ? S3B Co2B Co3B 83.513(7) . . ? P2B Co2B Co3B 156.101(7) . . ? S1B Co2B Co4B 124.683(7) . 2_657 ? S4B Co2B Co4B 53.547(6) . 2_657 ? S3B Co2B Co4B 53.909(6) . 2_657 ? P2B Co2B Co4B 117.232(6) . 2_657 ? Co3B Co2B Co4B 67.955(5) . 2_657 ? S1B Co2B Co1B 51.562(7) . . ? S4B Co2B Co1B 112.205(6) . . ? S3B Co2B Co1B 53.135(5) . . ? P2B Co2B Co1B 141.400(6) . . ? Co3B Co2B Co1B 57.651(4) . . ? Co4B Co2B Co1B 89.039(4) 2_657 . ? S4B Co3B S2B 152.130(8) . . ? S4B Co3B P3B 99.146(7) . . ? S2B Co3B P3B 100.761(7) . . ? S4B Co3B S1B 95.689(7) . . ? S2B Co3B S1B 95.802(7) . . ? P3B Co3B S1B 109.564(9) . . ? S4B Co3B Co1B 116.559(6) . . ? S2B Co3B Co1B 54.054(5) . . ? P3B Co3B Co1B 140.308(7) . . ? S1B Co3B Co1B 53.013(6) . . ? S4B Co3B Co2B 53.942(5) . . ? S2B Co3B Co2B 116.755(7) . . ? P3B Co3B Co2B 138.736(7) . . ? S1B Co3B Co2B 52.876(6) . . ? Co1B Co3B Co2B 64.544(5) . . ? S4B Co3B Co4B 102.616(6) . . ? S2B Co3B Co4B 49.534(5) . . ? P3B Co3B Co4B 132.188(6) . . ? S1B Co3B Co4B 109.954(7) . . ? Co1B Co3B Co4B 58.354(4) . . ? Co2B Co3B Co4B 87.437(6) . . ? S4B Co3B Co4B 49.108(6) . 2_657 ? S2B Co3B Co4B 103.048(6) . 2_657 ? P3B Co3B Co4B 131.215(6) . 2_657 ? S1B Co3B Co4B 109.591(7) . 2_657 ? Co1B Co3B Co4B 87.301(5) . 2_657 ? Co2B Co3B Co4B 58.084(5) . 2_657 ? Co4B Co3B Co4B 53.514(4) . 2_657 ? S4B Co4B S2B 133.181(8) 2_657 . ? S4B Co4B S3B 104.052(9) 2_657 2_657 ? S2B Co4B S3B 102.820(8) . 2_657 ? S4B Co4B S3B 101.787(8) 2_657 . ? S2B Co4B S3B 104.383(8) . . ? S3B Co4B S3B 109.477(7) 2_657 . ? S4B Co4B Co4B 112.781(7) 2_657 2_657 ? S2B Co4B Co4B 114.035(7) . 2_657 ? S3B Co4B Co4B 54.855(5) 2_657 2_657 ? S3B Co4B Co4B 54.623(6) . 2_657 ? S4B Co4B Co1B 126.500(7) 2_657 . ? S2B Co4B Co1B 52.322(5) . . ? S3B Co4B Co1B 128.007(7) 2_657 . ? S3B Co4B Co1B 53.740(5) . . ? Co4B Co4B Co1B 91.118(5) 2_657 . ? S4B Co4B Co2B 52.203(6) 2_657 2_657 ? S2B Co4B Co2B 126.910(6) . 2_657 ? S3B Co4B Co2B 53.714(6) 2_657 2_657 ? S3B Co4B Co2B 127.528(6) . 2_657 ? Co4B Co4B Co2B 90.948(5) 2_657 2_657 ? Co1B Co4B Co2B 177.908(5) . 2_657 ? S4B Co4B Co3B 176.268(6) 2_657 . ? S2B Co4B Co3B 50.461(6) . . ? S3B Co4B Co3B 74.678(6) 2_657 . ? S3B Co4B Co3B 75.548(7) . . ? Co4B Co4B Co3B 63.575(5) 2_657 . ? Co1B Co4B Co3B 54.072(4) . . ? Co2B Co4B Co3B 127.353(5) 2_657 . ? S4B Co4B Co3B 49.876(6) 2_657 2_657 ? S2B Co4B Co3B 176.932(7) . 2_657 ? S3B Co4B Co3B 75.276(6) 2_657 2_657 ? S3B Co4B Co3B 74.239(6) . 2_657 ? Co4B Co4B Co3B 62.912(5) 2_657 2_657 ? Co1B Co4B Co3B 126.935(5) . 2_657 ? Co2B Co4B Co3B 53.957(3) 2_657 2_657 ? Co3B Co4B Co3B 126.487(4) . 2_657 ? S8B Co5B S6B 102.207(8) 2_767 . ? S8B Co5B S5B 104.212(8) 2_767 . ? S6B Co5B S5B 105.518(8) . . ? S8B Co5B P4B 119.809(8) 2_767 . ? S6B Co5B P4B 104.302(7) . . ? S5B Co5B P4B 118.723(9) . . ? S8B Co5B Co7B 58.013(6) 2_767 2_767 ? S6B Co5B Co7B 56.595(6) . 2_767 ? S5B Co5B Co7B 83.476(6) . 2_767 ? P4B Co5B Co7B 155.499(7) . 2_767 ? S8B Co5B Co6B 124.553(6) 2_767 . ? S6B Co5B Co6B 53.537(6) . . ? S5B Co5B Co6B 53.993(5) . . ? P4B Co5B Co6B 114.717(7) . . ? Co7B Co5B Co6B 68.422(4) 2_767 . ? S8B Co5B Co8B 51.253(5) 2_767 2_767 ? S6B Co5B Co8B 112.294(6) . 2_767 ? S5B Co5B Co8B 52.965(6) . 2_767 ? P4B Co5B Co8B 143.368(7) . 2_767 ? Co7B Co5B Co8B 57.565(4) 2_767 2_767 ? Co6B Co5B Co8B 89.238(4) . 2_767 ? S6B Co6B S7B 133.285(7) . . ? S6B Co6B S5B 103.847(8) . . ? S7B Co6B S5B 103.030(8) . . ? S6B Co6B S5B 101.940(8) . 2_767 ? S7B Co6B S5B 104.135(8) . 2_767 ? S5B Co6B S5B 109.435(6) . 2_767 ? S6B Co6B Co6B 112.719(7) . 2_767 ? S7B Co6B Co6B 113.992(7) . 2_767 ? S5B Co6B Co6B 54.757(5) . 2_767 ? S5B Co6B Co6B 54.678(6) 2_767 2_767 ? S6B Co6B Co5B 52.241(5) . . ? S7B Co6B Co5B 126.835(6) . . ? S5B Co6B Co5B 53.557(5) . . ? S5B Co6B Co5B 127.827(6) 2_767 . ? Co6B Co6B Co5B 90.983(5) 2_767 . ? S6B Co6B Co8B 126.218(6) . . ? S7B Co6B Co8B 52.295(5) . . ? S5B Co6B Co8B 128.481(7) . . ? S5B Co6B Co8B 53.647(5) 2_767 . ? Co6B Co6B Co8B 91.436(5) 2_767 . ? Co5B Co6B Co8B 177.546(4) . . ? S6B Co6B Co7B 176.266(6) . . ? S7B Co6B Co7B 50.237(6) . . ? S5B Co6B Co7B 75.308(6) . . ? S5B Co6B Co7B 75.098(6) 2_767 . ? Co6B Co6B Co7B 63.761(4) 2_767 . ? Co5B Co6B Co7B 127.777(5) . . ? Co8B Co6B Co7B 53.914(4) . . ? S6B Co6B Co7B 49.783(5) . 2_767 ? S7B Co6B Co7B 176.858(6) . 2_767 ? S5B Co6B Co7B 74.699(6) . 2_767 ? S5B Co6B Co7B 74.850(6) 2_767 2_767 ? Co6B Co6B Co7B 62.954(5) 2_767 2_767 ? Co5B Co6B Co7B 53.634(4) . 2_767 ? Co8B Co6B Co7B 127.390(5) . 2_767 ? Co7B Co6B Co7B 126.715(5) . 2_767 ? S6B Co7B S7B 151.361(8) 2_767 . ? S6B Co7B P6B 99.453(7) 2_767 . ? S7B Co7B P6B 100.677(7) . . ? S6B Co7B S8B 96.343(7) 2_767 . ? S7B Co7B S8B 96.351(7) . . ? P6B Co7B S8B 108.488(9) . . ? S6B Co7B Co5B 54.027(5) 2_767 2_767 ? S7B Co7B Co5B 117.152(6) . 2_767 ? P6B Co7B Co5B 138.353(7) . 2_767 ? S8B Co7B Co5B 53.338(5) . 2_767 ? S6B Co7B Co8B 117.064(6) 2_767 . ? S7B Co7B Co8B 54.167(5) . . ? P6B Co7B Co8B 139.390(7) . . ? S8B Co7B Co8B 53.203(5) . . ? Co5B Co7B Co8B 65.061(5) 2_767 . ? S6B Co7B Co6B 102.126(6) 2_767 . ? S7B Co7B Co6B 49.303(6) . . ? P6B Co7B Co6B 132.779(6) . . ? S8B Co7B Co6B 110.186(7) . . ? Co5B Co7B Co6B 87.381(6) 2_767 . ? Co8B Co7B Co6B 58.456(5) . . ? S6B Co7B Co6B 48.858(5) 2_767 2_767 ? S7B Co7B Co6B 102.581(6) . 2_767 ? P6B Co7B Co6B 132.025(6) . 2_767 ? S8B Co7B Co6B 109.869(7) . 2_767 ? Co5B Co7B Co6B 57.941(5) 2_767 2_767 ? Co8B Co7B Co6B 87.493(5) . 2_767 ? Co6B Co7B Co6B 53.283(5) . 2_767 ? S8B Co8B S7B 102.112(8) . . ? S8B Co8B S5B 103.930(8) . 2_767 ? S7B Co8B S5B 105.365(7) . 2_767 ? S8B Co8B P5B 116.006(9) . . ? S7B Co8B P5B 109.243(8) . . ? S5B Co8B P5B 118.500(8) 2_767 . ? S8B Co8B Co7B 57.944(6) . . ? S7B Co8B Co7B 56.544(6) . . ? S5B Co8B Co7B 83.144(6) 2_767 . ? P5B Co8B Co7B 157.856(7) . . ? S8B Co8B Co6B 123.653(7) . . ? S7B Co8B Co6B 53.420(5) . . ? S5B Co8B Co6B 53.795(5) 2_767 . ? P5B Co8B Co6B 119.923(7) . . ? Co7B Co8B Co6B 67.629(4) . . ? S8B Co8B Co5B 51.329(6) . 2_767 ? S7B Co8B Co5B 112.017(6) . 2_767 ? S5B Co8B Co5B 52.607(5) 2_767 2_767 ? P5B Co8B Co5B 138.581(7) . 2_767 ? Co7B Co8B Co5B 57.373(4) . 2_767 ? Co6B Co8B Co5B 88.341(4) . 2_767 ? Co2B S1B Co1B 76.973(8) . . ? Co2B S1B Co3B 68.550(7) . . ? Co1B S1B Co3B 68.370(8) . . ? Co1B S2B Co4B 73.957(7) . . ? Co1B S2B Co3B 69.239(6) . . ? Co4B S2B Co3B 80.004(7) . . ? Co2B S3B Co1B 73.816(8) . . ? Co2B S3B Co4B 72.375(7) . 2_657 ? Co1B S3B Co4B 113.090(8) . 2_657 ? Co2B S3B Co4B 112.703(9) . . ? Co1B S3B Co4B 72.193(7) . . ? Co4B S3B Co4B 70.524(7) 2_657 . ? Co2B S4B Co4B 74.247(8) . 2_657 ? Co2B S4B Co3B 69.713(6) . . ? Co4B S4B Co3B 81.013(7) 2_657 . ? Co5B S5B Co8B 74.425(7) . 2_767 ? Co5B S5B Co6B 72.450(6) . . ? Co8B S5B Co6B 113.812(9) 2_767 . ? Co5B S5B Co6B 113.093(9) . 2_767 ? Co8B S5B Co6B 72.560(7) 2_767 2_767 ? Co6B S5B Co6B 70.563(7) . 2_767 ? Co5B S6B Co6B 74.221(7) . . ? Co5B S6B Co7B 69.378(6) . 2_767 ? Co6B S6B Co7B 81.361(7) . 2_767 ? Co8B S7B Co6B 74.285(7) . . ? Co8B S7B Co7B 69.289(6) . . ? Co6B S7B Co7B 80.459(7) . . ? Co8B S8B Co5B 77.414(8) . 2_767 ? Co8B S8B Co7B 68.853(7) . . ? Co5B S8B Co7B 68.649(8) 2_767 . ? C1B P1B C7B 107.21(3) . . ? C1B P1B C4B 103.81(4) . . ? C7B P1B C4B 105.30(4) . . ? C1B P1B Co1B 113.67(2) . . ? C7B P1B Co1B 113.93(3) . . ? C4B P1B Co1B 112.08(2) . . ? C10B P2B C16B 102.22(4) . . ? C10B P2B C13B 103.77(4) . . ? C16B P2B C13B 110.84(4) . . ? C10B P2B Co2B 115.07(2) . . ? C16B P2B Co2B 111.28(3) . . ? C13B P2B Co2B 112.96(3) . . ? C22B P3B C26B 102.22(4) . . ? C22B P3B C19B 103.59(4) . . ? C26B P3B C19B 109.75(3) . . ? C22B P3B Co3B 112.64(3) . . ? C26B P3B Co3B 113.70(3) . . ? C19B P3B Co3B 113.88(3) . . ? C32B P4B C35B 105.10(4) . . ? C32B P4B C28B 106.71(4) . . ? C35B P4B C28B 104.33(3) . . ? C32B P4B Co5B 114.71(3) . . ? C35B P4B Co5B 112.96(2) . . ? C28B P4B Co5B 112.19(3) . . ? C43B P5B C40B 105.43(4) . . ? C43B P5B C37B 108.10(5) . . ? C40B P5B C37B 102.53(4) . . ? C43B P5B Co8B 112.19(3) . . ? C40B P5B Co8B 114.40(2) . . ? C37B P5B Co8B 113.41(3) . . ? C52D P6B C46B 59.87(11) . . ? C52D P6B C49B 137.41(12) . . ? C46B P6B C49B 102.83(4) . . ? C52D P6B C52B 48.19(12) . . ? C46B P6B C52B 102.75(4) . . ? C49B P6B C52B 110.64(4) . . ? C52D P6B C49D 105.96(15) . . ? C46B P6B C49D 130.72(10) . . ? C49B P6B C49D 53.43(10) . . ? C52B P6B C49D 61.03(10) . . ? C52D P6B C46D 111.49(15) . . ? C46B P6B C46D 53.21(11) . . ? C49B P6B C46D 55.57(13) . . ? C52B P6B C46D 138.05(12) . . ? C49D P6B C46D 105.93(16) . . ? C52D P6B Co7B 110.08(12) . . ? C46B P6B Co7B 115.79(3) . . ? C49B P6B Co7B 112.40(3) . . ? C52B P6B Co7B 111.72(3) . . ? C49D P6B Co7B 113.34(10) . . ? C46D P6B Co7B 109.95(12) . . ? C2B C1B C3B 112.04(6) . . ? C2B C1B P1B 110.45(5) . . ? C3B C1B P1B 109.98(5) . . ? C5B C4B C6B 109.40(6) . . ? C5B C4B P1B 112.79(6) . . ? C6B C4B P1B 116.22(6) . . ? C9B C7B C8B 110.09(7) . . ? C9B C7B P1B 113.66(5) . . ? C8B C7B P1B 115.22(6) . . ? C11B C10B C12B 110.47(7) . . ? C11B C10B P2B 111.34(5) . . ? C12B C10B P2B 111.08(6) . . ? C15B C13B C14B 109.22(6) . . ? C15B C13B P2B 113.12(7) . . ? C14B C13B P2B 115.67(6) . . ? C17B C16B C18B 115.42(9) . . ? C17B C16B P2B 121.70(8) . . ? C18B C16B P2B 116.74(7) . . ? C21B C19B C20B 111.42(7) . . ? C21B C19B P3B 113.92(5) . . ? C20B C19B P3B 115.26(6) . . ? C24B C22B C23B 113.46(7) . . ? C24B C22B P3B 110.95(6) . . ? C23B C22B P3B 112.19(7) . . ? C27B C26B C25B 111.20(6) . . ? C27B C26B P3B 112.67(6) . . ? C25B C26B P3B 117.32(6) . . ? C29B C28B C30B 110.32(7) . . ? C29B C28B P4B 113.01(5) . . ? C30B C28B P4B 114.95(6) . . ? C33B C32B C31B 113.45(7) . . ? C33B C32B P4B 109.18(6) . . ? C31B C32B P4B 108.91(6) . . ? C36B C35B C34B 109.81(6) . . ? C36B C35B P4B 112.19(6) . . ? C34B C35B P4B 116.85(6) . . ? C38B C37B C39B 112.30(9) . . ? C38B C37B P5B 118.42(8) . . ? C39B C37B P5B 116.28(8) . . ? C42B C40B C41B 111.71(7) . . ? C42B C40B P5B 111.04(6) . . ? C41B C40B P5B 109.69(6) . . ? C44B C43B C45B 116.18(11) . . ? C44B C43B P5B 127.08(9) . . ? C45B C43B P5B 115.89(7) . . ? C46B C47B C52D 67.35(12) . . ? C46D C48B C46B 69.76(15) . . ? C49B C50B C49D 61.88(11) . . ? C47B C46B C48B 114.93(7) . . ? C47B C46B P6B 108.58(5) . . ? C48B C46B P6B 109.40(5) . . ? C51B C49B C50B 109.78(8) . . ? C51B C49B P6B 114.91(6) . . ? C50B C49B P6B 111.13(6) . . ? C54B C52B C53B 109.99(8) . . ? C54B C52B P6B 116.05(6) . . ? C53B C52B P6B 110.94(6) . . ? C48B C46D C51D 113.6(3) . . ? C48B C46D P6B 107.6(2) . . ? C51D C46D P6B 102.7(2) . . ? C50B C49D C53B 133.57(19) . . ? C50B C49D P6B 101.38(17) . . ? C53B C49D P6B 99.94(17) . . ? C54D C52D C47B 109.0(2) . . ? C54D C52D P6B 115.7(3) . . ? C47B C52D P6B 101.54(17) . . ? C52B C53B C49D 70.19(12) . . ? F2B B1B F3B 118.90(10) . . ? F2B B1B F3B' 122.95(10) . . ? F3B B1B F3B' 62.05(10) . . ? F2B B1B F2B' 63.94(9) . . ? F3B B1B F2B' 77.90(9) . . ? F3B' B1B F2B' 137.41(11) . . ? F2B B1B F4B' 60.59(10) . . ? F3B B1B F4B' 146.07(10) . . ? F3B' B1B F4B' 89.11(12) . . ? F2B' B1B F4B' 121.75(10) . . ? F2B B1B F4B 81.26(11) . . ? F3B B1B F4B 70.60(10) . . ? F3B' B1B F4B 43.15(11) . . ? F2B' B1B F4B 111.83(12) . . ? F4B' B1B F4B 76.11(11) . . ? F2B B1B F1B 117.38(8) . . ? F3B B1B F1B 113.16(8) . . ? F3B' B1B F1B 110.62(8) . . ? F2B' B1B F1B 97.45(8) . . ? F4B' B1B F1B 92.73(9) . . ? F4B B1B F1B 150.36(12) . . ? B1B F2B F4B 51.09(8) . . ? B1B F3B F4B 56.11(8) . . ? B1B F4B F3B 53.29(9) . . ? B1B F4B F2B 47.66(8) . . ? F3B F4B F2B 86.37(11) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.348 _refine_diff_density_min -0.875 _refine_diff_density_rms 0.124 # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.338 0.782 0.205 20.0 0.4 2 0.662 0.218 0.795 20.0 0.4 _platon_squeeze_details ; ; #===END